@MOLECULE AGLYSL01 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6234 1.6965 8.8431 C.3 1 AGLY 0.3310 2 C2 -1.5438 0.1710 8.8960 C.2 1 AGLY 0.6590 3 H1 -1.5827 1.7640 6.8094 H 1 AGLY 0.3600 4 H3 -0.1271 1.8630 7.4736 H 1 AGLY 0.3600 5 H5 -2.6707 1.9987 8.9343 H 1 AGLY 0.0000 6 H6 -1.0462 2.1092 9.6756 H 1 AGLY 0.0000 7 H7 -2.3655 0.3289 10.6732 H 1 AGLY 0.5000 8 N1 -1.0818 2.2182 7.5784 N.3 1 AGLY -0.9900 9 O5 -2.0344 -0.3437 10.0478 O.3 1 AGLY -0.6500 10 O6 -1.0893 -0.5326 8.0048 O.2 1 AGLY -0.5700 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 8 1 5 2 9 1 6 2 10 2 7 3 8 1 8 4 8 1 9 7 9 1 @SUBSTRUCTURE 1 AGLY 1 @COMMENT COMMENT AMMONIUM GLYCINIUM SULFATE (NEUTRON STUDY) PEPSEQ A=1 GLY @MOLECULE AMHTAR01 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 6.0329 4.1505 3.0521 O.3 1 CHGB -0.6500 2 O2 6.0663 6.3454 3.3434 O.2 1 CHGB -0.5700 3 O3 3.3628 6.5809 2.4858 O.3 1 CHGB -0.6800 4 O4 3.0917 4.7690 4.8310 O.3 1 CHGB -0.6800 5 O5 1.4779 4.5967 1.7561 O.2 1 CHGB -0.9000 6 O6 0.9232 3.6514 3.7696 O.3 1 CHGB -0.9000 7 C1 5.4114 5.3557 3.0467 C.2 1 CHGB 0.6590 8 C2 3.9637 5.2827 2.5659 C.3 1 CHGB 0.3410 9 C3 3.1574 4.3301 3.4494 C.3 1 CHGB 0.1740 10 C4 1.7124 4.1626 2.9176 C.2 1 CHGB 0.9060 11 H1 4.0141 4.9060 1.5362 H 1 CHGB 0.0000 12 H2 3.6146 3.3340 3.4620 H 1 CHGB 0.0000 13 H3 2.4715 6.3966 2.1130 H 1 CHGB 0.4000 14 H4 2.1962 4.4581 5.1047 H 1 CHGB 0.4000 15 H5 6.9144 4.3825 3.4068 H 1 CHGB 0.5000 @BOND 1 1 7 1 2 1 15 1 3 2 7 2 4 3 8 1 5 3 13 1 6 4 9 1 7 4 14 1 8 5 10 2 9 6 10 1 10 7 8 1 11 8 9 1 12 8 11 1 13 9 10 1 14 9 12 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT AMMONIUM HYDROGEN D-TARTRATE (REDETERMINATION OF VAN BOMMEL @MOLECULE AMPTRB10 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.1919 -2.5996 15.5208 N.2 1 AMPT -0.1790 2 C2 -7.3473 -2.9481 16.4744 C.2 1 AMPT 0.7710 3 N2 -7.0280 -2.0314 17.4497 N.3 1 AMPT -0.9000 4 N3 -6.8030 -4.1635 16.5533 N.2 1 AMPT -0.6200 5 C4 -7.1510 -5.0414 15.5932 C.2 1 AMPT 0.4100 6 N4 -6.4861 -6.2649 15.6298 N.3 1 AMPT -0.9000 7 C41 -8.0373 -4.7460 14.5496 C.2 1 AMPT 0.3100 8 N5 -8.3988 -5.6364 13.5890 N.2 1 AMPT -0.6200 9 C6 -9.2723 -5.2287 12.6323 C.2 1 AMPT 0.1665 10 C61 -9.6407 -6.2351 11.5828 C.3 1 AMPT 0.1435 11 C7 -9.7914 -3.9347 12.6414 C.2 1 AMPT 0.1665 12 C71 -10.7592 -3.4605 11.5968 C.3 1 AMPT 0.1435 13 N8 -9.4417 -3.0372 13.6053 N.2 1 AMPT -0.6200 14 C81 -8.5630 -3.4458 14.5572 C.2 1 AMPT 0.6710 15 H1 -8.6125 -1.6818 15.5170 H 1 AMPT 0.4570 16 H21 -6.8787 -1.0653 17.1879 H 1 AMPT 0.4000 17 H22 -6.2924 -2.3987 18.0542 H 1 AMPT 0.4000 18 H41 -5.9528 -6.4036 16.4824 H 1 AMPT 0.4000 19 H42 -7.0594 -7.0612 15.3599 H 1 AMPT 0.4000 20 H61 -10.7172 -6.4303 11.6018 H 1 AMPT 0.0000 21 H62 -9.1241 -7.1845 11.7587 H 1 AMPT 0.0000 22 H63 -9.3526 -5.8752 10.5905 H 1 AMPT 0.0000 23 H71 -11.0461 -2.4197 11.7801 H 1 AMPT 0.0000 24 H72 -11.6693 -4.0677 11.6153 H 1 AMPT 0.0000 25 H73 -10.3048 -3.5133 10.6028 H 1 AMPT 0.0000 @BOND 1 1 15 1 2 1 14 2 3 1 2 am 4 2 4 2 5 2 3 am 6 3 17 1 7 3 16 1 8 4 5 1 9 5 7 2 10 5 6 1 11 6 19 1 12 6 18 1 13 7 14 1 14 7 8 1 15 8 9 2 16 9 11 1 17 9 10 1 18 10 22 1 19 10 21 1 20 10 20 1 21 11 13 2 22 11 12 1 23 12 25 1 24 12 24 1 25 12 23 1 26 13 14 am @SUBSTRUCTURE 1 AMPT 1 @COMMENT COMMENT 2,4-DIAMINO-6,7-DIMETHYLPTERIDINE HYDROCHLORIDE MONOHYDRATE @MOLECULE ARGIND11 26 25 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.4236 -3.9134 16.1526 C.2 1 ARGI 0.9060 2 C2 -7.8705 -3.8619 16.1247 C.3 1 ARGI 0.1640 3 C3 -7.3587 -3.4410 14.7361 C.3 1 ARGI 0.0000 4 C4 -7.5729 -4.4157 13.5579 C.3 1 ARGI 0.0000 5 C5 -8.8860 -4.2251 12.7890 C.3 1 ARGI 0.3276 6 C6 -11.2501 -4.1623 13.5988 C.2 1 ARGI 1.2000 7 H1 -7.9647 -5.8794 16.1666 H 1 ARGI 0.3600 8 H3 -7.5456 -3.1159 16.8598 H 1 ARGI 0.0000 9 H4 -7.4554 -5.2638 17.5407 H 1 ARGI 0.3600 10 H6 -7.7736 -2.4595 14.4740 H 1 ARGI 0.0000 11 H7 -6.2742 -3.2886 14.8304 H 1 ARGI 0.0000 12 H9 -6.7611 -4.2348 12.8412 H 1 ARGI 0.0000 13 H10 -7.4716 -5.4570 13.8808 H 1 ARGI 0.0000 14 H12 -9.0173 -3.1655 12.5477 H 1 ARGI 0.0000 15 H13 -8.8454 -4.7980 11.8571 H 1 ARGI 0.0000 16 H14 -9.8566 -5.3053 14.3719 H 1 ARGI 0.4500 17 H15 -11.0819 -3.0491 11.8990 H 1 ARGI 0.4500 18 H16 -12.5789 -2.8604 12.7633 H 1 ARGI 0.4500 19 H17 -11.5793 -4.8989 15.4167 H 1 ARGI 0.4500 20 H18 -12.9222 -4.0055 14.7891 H 1 ARGI 0.4500 21 N1 -7.3046 -5.1800 16.5326 N.3 1 ARGI -0.9900 22 N2 -11.6823 -3.3087 12.6644 N.3 1 ARGI -0.9667 23 N3 -10.0324 -4.7112 13.5460 N.2 1 ARGI -0.8443 24 N4 -12.0658 -4.4933 14.5978 N.3 1 ARGI -0.9667 25 O1 -9.9392 -5.0804 16.0320 O.2 1 ARGI -0.9000 26 O3 -10.0474 -2.8208 16.1127 O.3 1 ARGI -0.9000 @BOND 1 1 26 1 2 1 25 2 3 1 2 1 4 2 21 1 5 2 8 1 6 2 3 1 7 3 11 1 8 3 10 1 9 3 4 1 10 4 13 1 11 4 12 1 12 4 5 1 13 5 23 1 14 5 15 1 15 5 14 1 16 6 24 am 17 6 23 2 18 6 22 am 19 7 21 1 20 9 21 1 21 16 23 1 22 17 22 1 23 18 22 1 24 19 24 1 25 20 24 1 @SUBSTRUCTURE 1 ARGI 1 @COMMENT COMMENT L-ARGININE DIHYDRATE (NEUTRON STUDY) PEPSEQ A=1 ARG @MOLECULE BAOXLM01 6 5 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.4475 -5.5931 13.3076 O.2 1 CHGB -0.9000 2 O2 -9.3541 -5.5931 15.4096 O.3 1 CHGB -0.9000 3 C1 -8.9008 -5.0134 14.3586 C.2 1 CHGB 0.8000 4 C1F -8.9008 -3.4541 14.3586 C.2 1 CHGB 0.8000 5 O1F -8.4475 -2.8743 13.3076 O.2 1 CHGB -0.9000 6 O2F -9.3541 -2.8743 15.4096 O.3 1 CHGB -0.9000 @BOND 1 1 3 2 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT BARIUM OXALATE MONOHYDRATE @MOLECULE BBSPRT10 24 25 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 -11.7206 -8.1007 15.0551 BR 1 BBSP -0.1110 2 S1 -9.2362 -1.6115 11.7041 S.3 1 BBSP -0.3580 3 S2 -7.3421 -3.5061 16.1557 S.1 1 BBSP 1.4470 4 O1 -9.1295 -4.1509 12.4379 O.2 1 BBSP -0.5700 5 O2 -7.8958 -2.5619 17.0995 O.2 1 BBSP -0.6500 6 O3 -6.0663 -4.1510 16.3659 O.2 1 BBSP -0.6500 7 N1 -7.2304 -2.7171 14.6762 N.3 1 BBSP -0.8650 8 C1 -8.9510 -2.9834 12.7050 C.2 1 BBSP 0.6580 9 C2 -8.3961 -2.1511 13.9087 C.3 1 BBSP 0.3600 10 C3 -8.0751 -0.9771 12.9464 C.3 1 BBSP 0.2170 11 C4 -8.5537 -4.7627 15.8442 C.2 1 BBSP -0.0090 12 C5 -8.1675 -5.9435 15.2018 C.2 1 BBSP -0.1500 13 C6 -9.1177 -6.9383 14.9634 C.2 1 BBSP -0.1500 14 C7 -10.4369 -6.7510 15.3784 C.2 1 BBSP 0.1110 15 C8 -10.8172 -5.5803 16.0366 C.2 1 BBSP -0.1500 16 C9 -9.8718 -4.5815 16.2766 C.2 1 BBSP -0.1500 17 H1 -6.4251 -3.0464 14.1407 H 1 BBSP 0.4200 18 H2 -9.2007 -1.8904 14.6120 H 1 BBSP 0.0000 19 H31 -7.0365 -0.9493 12.5974 H 1 BBSP 0.0000 20 H32 -8.3230 0.0106 13.3475 H 1 BBSP 0.0000 21 H5 -7.1391 -6.0958 14.8821 H 1 BBSP 0.1500 22 H6 -8.8222 -7.8521 14.4536 H 1 BBSP 0.1500 23 H8 -11.8433 -5.4410 16.3683 H 1 BBSP 0.1500 24 H9 -10.1698 -3.6760 16.8011 H 1 BBSP 0.1500 @BOND 1 1 14 1 2 2 10 1 3 2 8 1 4 3 11 1 5 3 7 1 6 3 6 2 7 3 5 2 8 4 8 2 9 7 17 1 10 7 9 1 11 8 9 1 12 9 18 1 13 9 10 1 14 10 20 1 15 10 19 1 16 11 16 1 17 11 12 2 18 12 21 1 19 12 13 1 20 13 22 1 21 13 14 2 22 14 15 1 23 15 23 1 24 15 16 2 25 16 24 1 @SUBSTRUCTURE 1 BBSP 1 @COMMENT COMMENT (S)-ALPHA-(P-BROMOBENZENESULFONAMIDO)-BETA-PROPIOTHIOLACTON @MOLECULE BEVJER10 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.5626 -3.4018 13.6992 C.2 1 CHGB -0.0310 2 C2 -8.2870 -4.8168 13.9343 C.2 1 CHGB -0.0310 3 C3 -8.4006 -2.5213 12.6800 C.2 1 CHGB 0.1610 4 C4 -7.8420 -2.8938 11.4184 C.1 1 CHGB 0.4921 5 N5 -7.4410 -3.2487 10.3907 N.1 1 CHGB -0.5571 6 C6 -8.9419 -1.1990 12.7078 C.1 1 CHGB 0.4921 7 N7 -9.4476 -0.1568 12.7430 N.1 1 CHGB -0.5571 8 C8 -7.3061 -5.6973 13.6137 C.2 1 CHGB 0.1610 9 C9 -6.1483 -5.3248 12.8632 C.1 1 CHGB 0.4921 10 N10 -5.1967 -4.9699 12.3053 N.1 1 CHGB -0.5571 11 C11 -7.2482 -7.0196 14.1526 C.1 1 CHGB 0.4921 12 N12 -7.2032 -8.0618 14.6575 N.1 1 CHGB -0.5571 13 C1B -9.2053 -3.4018 15.0108 C.2 1 CHGB -0.0310 14 C2B -9.4809 -4.8168 14.7757 C.2 1 CHGB -0.0310 15 C3B -9.3673 -2.5213 16.0300 C.2 1 CHGB 0.1610 16 C8B -10.4618 -5.6973 15.0963 C.2 1 CHGB 0.1610 17 C4B -9.9259 -2.8938 17.2916 C.1 1 CHGB 0.4921 18 C6B -8.8260 -1.1990 16.0022 C.1 1 CHGB 0.4921 19 C9B -11.6196 -5.3248 15.8468 C.1 1 CHGB 0.4921 20 C11B -10.5197 -7.0196 14.5574 C.1 1 CHGB 0.4921 21 N5B -10.3269 -3.2487 18.3193 N.1 1 CHGB -0.5571 22 N7B -8.3203 -0.1568 15.9670 N.1 1 CHGB -0.5571 23 N10B -12.5713 -4.9699 16.4047 N.1 1 CHGB -0.5571 24 N12B -10.5647 -8.0618 14.0525 N.1 1 CHGB -0.5571 @BOND 1 1 2 1 2 1 3 2 3 1 13 1 4 2 8 2 5 2 14 1 6 3 4 1 7 3 6 1 8 4 5 3 9 6 7 3 10 8 9 1 11 8 11 1 12 9 10 3 13 11 12 3 14 13 14 1 15 13 15 2 16 14 16 2 17 15 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 3 22 18 22 3 23 19 23 3 24 20 24 3 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT BIS(DIMETHYLAMMONIUM) (3,4-BIS(DICYANOMETHYLENE)-1-CYCLOBUT @MOLECULE BEWCUB 59 61 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.4600 -4.5425 14.5213 N.3 1 BEWC -0.3940 2 C2 -8.1473 -4.4467 14.0828 C.2 1 BEWC 0.1234 3 C3 -7.9618 -5.0830 12.9159 C.2 1 BEWC -0.0822 4 C4 -9.2455 -5.6722 12.4107 C.3 1 BEWC 0.1382 5 C5 -10.2040 -5.4037 13.5710 C.3 1 BEWC 0.3630 6 C6 -11.2033 -4.2688 13.4898 C.2 1 BEWC -0.2400 7 C7 -10.3129 -3.4839 14.3486 C.2 1 BEWC 0.7010 8 C8 -12.3860 -4.0450 12.8869 C.2 1 BEWC -0.2454 9 S9 -6.4387 -5.1715 12.0259 S.2 1 BEWC 0.3880 10 C10 -5.5543 -6.3432 13.0558 C.2 1 BEWC -0.0940 11 C11 -5.9147 -7.6330 13.0506 C.2 1 BEWC -0.0410 12 N12 -5.2880 -8.5778 13.8276 N.3 1 BEWC -0.5390 13 C13 -5.6988 -9.8981 13.8837 C.2 1 BEWC 0.5690 14 O14 -6.6875 -10.3451 13.3093 O.2 1 BEWC -0.5700 15 C15 -4.8365 -10.7609 14.7670 C.3 1 BEWC 0.0610 16 O16 -6.7786 -5.9093 10.7644 O.2 1 BEWC -0.5000 17 C17 -13.1350 -2.7421 13.0269 C.3 1 BEWC 0.1382 18 C18 -13.1091 -5.0480 12.0072 C.3 1 BEWC 0.4182 19 O19 -12.3381 -6.2441 11.8532 O.3 1 BEWC -0.4300 20 C20 -12.9335 -7.1782 11.0618 C.2 1 BEWC 0.6590 21 O21 -14.0264 -7.0600 10.5278 O.2 1 BEWC -0.5700 22 C22 -12.0496 -8.3811 10.9366 C.3 1 BEWC 0.0610 23 O23 -10.2700 -2.3231 14.6953 O.2 1 BEWC -0.5700 24 C24 -7.1266 -3.6904 14.8642 C.2 1 BEWC 0.7056 25 O25 -5.9639 -3.5412 14.5182 O.2 1 BEWC -0.5700 26 O26 -7.6699 -3.2327 16.0185 O.3 1 BEWC -0.4300 27 C27 -6.8102 -2.4243 16.8301 C.3 1 BEWC 0.4235 28 C28 -6.8193 -0.9896 16.3597 C.2 1 BEWC -0.1435 29 C29 -5.6228 -0.3478 16.0074 C.2 1 BEWC -0.1500 30 C30 -5.6308 0.9795 15.5706 C.2 1 BEWC -0.1500 31 C31 -6.8457 1.6714 15.4843 C.2 1 BEWC 0.1330 32 C32 -8.0475 1.0441 15.8312 C.2 1 BEWC -0.1500 33 C33 -8.0283 -0.2823 16.2685 C.2 1 BEWC -0.1500 34 N34 -6.8579 3.0651 15.0242 N.2 1 BEWC 0.9070 35 O35 -5.7746 3.5765 14.7045 O.3 1 BEWC -0.5200 36 O36 -7.9487 3.6524 14.9858 O.2 1 BEWC -0.5200 37 H1 -9.5681 -5.1885 11.4826 H 1 BEWC 0.0000 38 H2 -9.1419 -6.7483 12.2370 H 1 BEWC 0.0000 39 H3 -10.5570 -6.3194 14.0629 H 1 BEWC 0.0000 40 H4 -4.7422 -5.9900 13.6810 H 1 BEWC 0.1500 41 H5 -6.7308 -7.9971 12.4261 H 1 BEWC 0.1500 42 H6 -4.4928 -8.2952 14.3885 H 1 BEWC 0.3700 43 H7 -3.8377 -10.3338 14.8926 H 1 BEWC 0.0000 44 H8 -5.3121 -10.8598 15.7462 H 1 BEWC 0.0000 45 H9 -4.7281 -11.7479 14.3085 H 1 BEWC 0.0000 46 H10 -14.1282 -2.9217 13.4518 H 1 BEWC 0.0000 47 H11 -12.6240 -2.0272 13.6771 H 1 BEWC 0.0000 48 H12 -13.2577 -2.2699 12.0466 H 1 BEWC 0.0000 49 H13 -14.0734 -5.2957 12.4672 H 1 BEWC 0.0000 50 H14 -13.2756 -4.6003 11.0198 H 1 BEWC 0.0000 51 H15 -11.8704 -8.8137 11.9242 H 1 BEWC 0.0000 52 H16 -12.5438 -9.1308 10.3122 H 1 BEWC 0.0000 53 H17 -11.1057 -8.0990 10.4633 H 1 BEWC 0.0000 54 H18 -7.1952 -2.4615 17.8557 H 1 BEWC 0.0000 55 H19 -5.7970 -2.8432 16.8657 H 1 BEWC 0.0000 56 H20 -9.0013 1.5629 15.7609 H 1 BEWC 0.1500 57 H21 -8.9688 -0.7717 16.5219 H 1 BEWC 0.1500 58 H22 -4.6758 -0.8828 16.0590 H 1 BEWC 0.1500 59 H23 -4.6897 1.4532 15.2986 H 1 BEWC 0.1500 @BOND 1 1 2 1 2 1 5 1 3 1 7 am 4 2 3 2 5 2 24 1 6 3 4 1 7 3 9 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 6 7 1 14 6 8 2 15 7 23 2 16 8 17 1 17 8 18 1 18 9 10 1 19 9 16 2 20 10 11 2 21 10 40 1 22 11 12 1 23 11 41 1 24 12 13 am 25 12 42 1 26 13 14 2 27 13 15 1 28 15 43 1 29 15 44 1 30 15 45 1 31 17 46 1 32 17 47 1 33 17 48 1 34 18 19 1 35 18 49 1 36 18 50 1 37 19 20 1 38 20 21 2 39 20 22 1 40 22 51 1 41 22 52 1 42 22 53 1 43 24 25 2 44 24 26 1 45 26 27 1 46 27 28 1 47 27 54 1 48 27 55 1 49 28 29 2 50 28 33 1 51 29 30 1 52 29 58 1 53 30 31 2 54 30 59 1 55 31 32 1 56 31 34 1 57 32 33 2 58 32 56 1 59 33 57 1 60 34 35 1 61 34 36 2 @SUBSTRUCTURE 1 BEWC 1 @COMMENT COMMENT 18-ACETATO-ASPARENOMYCIN A P-NITROBENZYL ESTER @MOLECULE BEWKUJ04 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.6591 -4.9168 12.3108 S.1 1 BEWK 0.8491 2 O1 -11.3221 -6.1340 11.8625 O.2 1 BEWK -0.6500 3 O2 -10.7467 -3.8106 11.3483 O.2 1 BEWK -0.6500 4 N1 -9.1721 -5.1341 12.8512 N.3 1 BEWK -0.2881 5 N2 -14.0534 -3.0980 16.8966 N.3 1 BEWK -0.9000 6 N3 -8.3254 -4.2835 10.7924 N.2 1 BEWK -0.1790 7 C1 -11.6515 -4.3687 13.7041 C.2 1 BEWK -0.0090 8 C2 -12.3132 -5.3132 14.4873 C.2 1 BEWK -0.1500 9 C3 -13.0914 -4.8844 15.5654 C.2 1 BEWK -0.1500 10 C4 -13.1819 -3.5256 15.8868 C.2 1 BEWK 0.1000 11 C5 -12.5678 -2.5905 15.0460 C.2 1 BEWK -0.1500 12 C6 -11.7872 -3.0058 13.9638 C.2 1 BEWK -0.1500 13 C7 -8.1647 -4.9328 11.9710 C.2 1 BEWK 0.1090 14 C8 -6.8638 -5.3847 12.2626 C.2 1 BEWK -0.1500 15 C9 -5.8198 -5.1805 11.3599 C.2 1 BEWK -0.1500 16 C10 -6.0659 -4.5200 10.1636 C.2 1 BEWK -0.1500 17 C11 -7.3516 -4.0739 9.9031 C.2 1 BEWK 0.2110 18 H1 -12.2428 -6.3719 14.2519 H 1 BEWK 0.1500 19 H2 -13.6309 -5.6238 16.1506 H 1 BEWK 0.1500 20 H3 -12.6972 -1.5268 15.2247 H 1 BEWK 0.1500 21 H4 -11.3101 -2.2692 13.3249 H 1 BEWK 0.1500 22 H5 -14.2020 -3.7885 17.6254 H 1 BEWK 0.4000 23 H6 -13.8293 -2.1812 17.2689 H 1 BEWK 0.4000 24 H7 -6.6690 -5.9082 13.1980 H 1 BEWK 0.1500 25 H8 -7.6341 -3.5467 9.0007 H 1 BEWK 0.1500 26 H9 -5.2670 -4.3552 9.4474 H 1 BEWK 0.1500 27 H10 -4.8214 -5.5423 11.5954 H 1 BEWK 0.1500 28 H11 -9.2800 -3.9297 10.6014 H 1 BEWK 0.4570 @BOND 1 1 7 1 2 1 4 1 3 1 3 2 4 1 2 2 5 4 13 am 6 5 23 1 7 5 22 1 8 5 10 1 9 6 28 1 10 6 17 1 11 6 13 2 12 7 12 2 13 7 8 1 14 8 18 1 15 8 9 2 16 9 19 1 17 9 10 1 18 10 11 2 19 11 20 1 20 11 12 1 21 12 21 1 22 13 14 1 23 14 24 1 24 14 15 2 25 15 27 1 26 15 16 1 27 16 26 1 28 16 17 2 29 17 25 1 @SUBSTRUCTURE 1 BEWK 1 @COMMENT COMMENT 4-AMINO-N-2-PYRIDINYLBENZENESULFONAMIDE (ANTIBACTERIAL DRUG @MOLECULE BIHKEI01 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.7716 -2.9955 14.2543 O.3 1 BIHK -0.8290 2 O2 -9.8028 -7.2137 13.9344 O.3 1 BIHK -0.5600 3 O3 -11.3719 -6.0058 15.2078 O.3 1 BIHK -0.6800 4 N1 -7.2539 -3.4869 14.6747 N.2 1 BIHK -0.1790 5 C1 -9.6292 -3.5461 14.3353 C.2 1 BIHK -0.1710 6 C2 -8.4271 -2.8343 14.5350 C.2 1 BIHK 0.2175 7 C3 -8.3957 -1.3349 14.6274 C.3 1 BIHK 0.1435 8 C4 -7.1390 -4.8217 14.6424 C.2 1 BIHK 0.2110 9 C5 -8.2600 -5.5732 14.4293 C.2 1 BIHK -0.1435 10 C6 -8.4600 -7.0363 14.4112 C.3 1 BIHK 0.4235 11 C7 -10.5356 -5.9741 14.0681 C.3 1 BIHK 0.7035 12 C8 -9.4710 -4.9338 14.2583 C.2 1 BIHK -0.1435 13 H23 -11.5294 -5.0517 15.3789 H 1 BIHK 0.4000 14 H3 -6.4222 -2.9264 14.8291 H 1 BIHK 0.4570 15 H131 -7.3708 -0.9705 14.7516 H 1 BIHK 0.0000 16 H132 -8.9770 -0.9925 15.4894 H 1 BIHK 0.0000 17 H133 -8.7971 -0.8855 13.7136 H 1 BIHK 0.0000 18 H14 -6.1514 -5.2349 14.7979 H 1 BIHK 0.1500 19 H161 -8.3810 -7.4669 15.4140 H 1 BIHK 0.0000 20 H162 -7.7751 -7.5428 13.7259 H 1 BIHK 0.0000 21 H17 -11.1275 -5.8182 13.1610 H 1 BIHK 0.0000 @BOND 1 1 5 1 2 2 11 1 3 2 10 1 4 3 13 1 5 3 11 1 6 4 14 1 7 4 8 1 8 4 6 2 9 5 12 2 10 5 6 1 11 6 7 1 12 7 17 1 13 7 16 1 14 7 15 1 15 8 18 1 16 8 9 2 17 9 12 1 18 9 10 1 19 10 20 1 20 10 19 1 21 11 21 1 22 11 12 1 @SUBSTRUCTURE 1 BIHK 1 @COMMENT COMMENT PYRIDOXAL @MOLECULE BIPDEJ02 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.3726 -4.8729 14.3028 N.3 1 UNCH -0.4691 2 C1 -7.4540 -5.4673 15.1648 C.2 1 UNCH 0.6900 3 O1 -6.2769 -5.1266 15.2560 O.2 1 UNCH -0.5700 4 N2 -7.9411 -6.4832 15.9495 N.3 1 UNCH -0.4900 5 C2 -9.2361 -6.9297 15.9894 C.2 1 UNCH 0.6156 6 O2 -9.5985 -7.8228 16.7462 O.2 1 UNCH -0.5700 7 C3 -10.1544 -6.2466 15.0605 C.2 1 UNCH 0.1639 8 F1 -11.4404 -6.6418 15.0485 F 1 UNCH -0.1495 9 C4 -9.6989 -5.2702 14.2769 C.2 1 UNCH -0.0410 10 C5 -7.8759 -3.7839 13.4619 C.3 1 UNCH 0.5801 11 C6 -7.7514 -2.4611 14.2152 C.3 1 UNCH 0.0000 12 C7 -9.0174 -1.7357 13.8330 C.3 1 UNCH 0.0000 13 C8 -9.2106 -2.1898 12.4054 C.3 1 UNCH 0.2800 14 O3 -8.7669 -3.5516 12.3542 O.3 1 UNCH -0.5600 15 H2 -7.2877 -6.9206 16.5806 H 1 UNCH 0.3700 16 H4 -10.3715 -4.7662 13.5914 H 1 UNCH 0.1500 17 H5 -6.9029 -4.0825 13.0542 H 1 UNCH 0.0000 18 H61 -7.6250 -2.5643 15.2967 H 1 UNCH 0.0000 19 H62 -6.8896 -1.9031 13.8284 H 1 UNCH 0.0000 20 H71 -9.8487 -2.0846 14.4564 H 1 UNCH 0.0000 21 H72 -8.9462 -0.6493 13.9298 H 1 UNCH 0.0000 22 H81 -10.2529 -2.1293 12.0807 H 1 UNCH 0.0000 23 H82 -8.5927 -1.6065 11.7141 H 1 UNCH 0.0000 @BOND 1 1 2 am 2 1 9 1 3 1 10 1 4 2 3 2 5 2 4 am 6 4 5 am 7 4 15 1 8 5 6 2 9 5 7 1 10 7 8 1 11 7 9 2 12 9 16 1 13 10 11 1 14 10 14 1 15 10 17 1 16 11 12 1 17 11 18 1 18 11 19 1 19 12 13 1 20 12 20 1 21 12 21 1 22 13 14 1 23 13 22 1 24 13 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-FLUORO-1-(TETRAHYDRO-2-FURYL)-URACIL (BETA FORM) TEGAFUR @MOLECULE BIPJUF10 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.5426 -3.1043 14.1621 C.2 1 UNCH 0.0862 2 C2 -8.1148 -4.3981 13.8468 C.2 1 UNCH 0.1330 3 C3 -8.7663 -5.5329 14.3545 C.2 1 UNCH -0.1500 4 C4 -9.8807 -5.3518 15.1832 C.2 1 UNCH 0.1330 5 C5 -10.3403 -4.0620 15.4919 C.2 1 UNCH -0.1500 6 C6 -9.6722 -2.9435 14.9786 C.2 1 UNCH -0.1500 7 C7 -7.8617 -1.8795 13.7040 C.2 1 UNCH 0.6338 8 O1 -6.5293 -2.0119 13.7657 O.3 1 UNCH -0.6500 9 O2 -8.4072 -0.8370 13.4033 O.2 1 UNCH -0.5700 10 N1 -7.0220 -4.6104 12.9179 N.2 1 UNCH 0.9070 11 O3 -6.0938 -5.3329 13.3019 O.3 1 UNCH -0.5200 12 O4 -7.1336 -4.1044 11.7939 O.2 1 UNCH -0.5200 13 N2 -10.5843 -6.5234 15.7239 N.2 1 UNCH 0.9070 14 O5 -10.1950 -7.6409 15.3605 O.3 1 UNCH -0.5200 15 O6 -11.5211 -6.3195 16.5070 O.2 1 UNCH -0.5200 16 H1 -6.1718 -1.1514 13.4541 H 1 UNCH 0.5000 17 H31 -8.4131 -6.5301 14.0937 H 1 UNCH 0.1500 18 H51 -11.2117 -3.9100 16.1286 H 1 UNCH 0.1500 19 H61 -10.0305 -1.9439 15.2269 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 10 1 6 3 4 2 7 3 17 1 8 4 5 1 9 4 13 1 10 5 6 2 11 5 18 1 12 6 19 1 13 7 8 1 14 7 9 2 15 8 16 1 16 10 11 1 17 10 12 2 18 13 14 1 19 13 15 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,4-DINITROBENZOIC ACID @MOLECULE BIPYCL01 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.9478 -4.8693 16.0403 N.2 1 BIPY -0.1790 2 C1 -8.5627 -4.6651 14.7565 C.2 1 BIPY 0.3610 3 C2 -7.2408 -4.9640 14.3971 C.2 1 BIPY -0.1500 4 C3 -6.3623 -5.4656 15.3546 C.2 1 BIPY -0.1500 5 C4 -6.8022 -5.6629 16.6573 C.2 1 BIPY -0.1500 6 C5 -8.1134 -5.3515 16.9823 C.2 1 BIPY 0.2110 7 N2 -9.6159 -4.6735 12.5923 N.2 1 BIPY -0.1790 8 C6 -9.5732 -4.1341 13.8355 C.2 1 BIPY 0.3610 9 C7 -10.4798 -3.1135 14.1554 C.2 1 BIPY -0.1500 10 C8 -11.4002 -2.6847 13.2019 C.2 1 BIPY -0.1500 11 C9 -11.4103 -3.2695 11.9420 C.2 1 BIPY -0.1500 12 C10 -10.4966 -4.2718 11.6548 C.2 1 BIPY 0.2110 13 H1 -9.9049 -4.6686 16.3421 H 1 BIPY 0.4570 14 H2 -6.8594 -4.7848 13.3925 H 1 BIPY 0.1500 15 H3 -5.3269 -5.6928 15.0924 H 1 BIPY 0.1500 16 H4 -6.1214 -6.0503 17.4155 H 1 BIPY 0.1500 17 H5 -8.5168 -5.4795 17.9837 H 1 BIPY 0.1500 18 H6 -8.9750 -5.4236 12.3206 H 1 BIPY 0.4570 19 H7 -10.4699 -2.6127 15.1227 H 1 BIPY 0.1500 20 H8 -12.1053 -1.8834 13.4327 H 1 BIPY 0.1500 21 H9 -12.1231 -2.9378 11.1868 H 1 BIPY 0.1500 22 H10 -10.4512 -4.7658 10.6875 H 1 BIPY 0.1500 @BOND 1 1 13 1 2 1 6 2 3 1 2 1 4 2 8 1 5 2 3 2 6 3 14 1 7 3 4 1 8 4 15 1 9 4 5 2 10 5 16 1 11 5 6 1 12 6 17 1 13 7 18 1 14 7 12 2 15 7 8 1 16 8 9 2 17 9 19 1 18 9 10 1 19 10 20 1 20 10 11 2 21 11 21 1 22 11 12 1 23 12 22 1 @SUBSTRUCTURE 1 BIPY 1 @COMMENT COMMENT 2,2'-BIPYRIDINIUM DICHLORIDE @MOLECULE BITNAT10 27 29 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -10.5687 -5.5963 12.7150 C.2 1 BITN 0.0400 2 C2 -11.4179 -6.2797 11.8290 C.2 1 BITN -0.1500 3 C3 -12.2309 -5.5254 10.9773 C.2 1 BITN -0.1500 4 C4 -12.1993 -4.1347 11.0070 C.2 1 BITN -0.1500 5 C5 -11.3499 -3.4639 11.8932 C.2 1 BITN -0.1500 6 C6 -10.5199 -4.2005 12.7626 C.2 1 BITN 0.2272 7 N1 -9.6354 -3.6672 13.6860 N.2 1 BITN -0.5653 8 C7 -9.0290 -4.6478 14.3222 C.2 1 BITN 0.3021 9 S1 -9.4636 -6.2345 13.8718 S.3 1 BITN -0.0800 10 N2 -8.0673 -4.4416 15.3270 N.3 1 BITN 0.6456 11 C8 -7.5750 -3.2471 15.8388 C.2 1 BITN -0.3316 12 C9 -6.6518 -3.5865 16.8046 C.2 1 BITN -0.1500 13 C10 -6.6346 -4.9928 16.8260 C.2 1 BITN 0.1078 14 N3 -7.4853 -5.5127 15.9380 N.2 1 BITN -0.7068 15 C11 -5.8170 -5.8845 17.6829 C.3 1 BITN 0.1810 16 C12 -8.0153 -1.9077 15.3752 C.3 1 BITN 0.1800 17 H1 -11.4432 -7.3650 11.8052 H 1 BITN 0.1500 18 H2 -12.8963 -6.0347 10.2830 H 1 BITN 0.1500 19 H3 -12.8380 -3.5626 10.3379 H 1 BITN 0.1500 20 H4 -11.3229 -2.3791 11.9188 H 1 BITN 0.1500 21 H5 -6.0697 -2.9064 17.4114 H 1 BITN 0.1500 22 H6 -5.1764 -6.5257 17.0688 H 1 BITN 0.0000 23 H7 -6.4603 -6.5227 18.2971 H 1 BITN 0.0000 24 H8 -5.1737 -5.3064 18.3539 H 1 BITN 0.0000 25 H9 -9.0874 -1.7672 15.5445 H 1 BITN 0.0000 26 H10 -7.4898 -1.1178 15.9225 H 1 BITN 0.0000 27 H11 -7.7983 -1.7702 14.3113 H 1 BITN 0.0000 @BOND 1 1 9 1 2 1 6 1 3 1 2 2 4 2 17 1 5 2 3 1 6 3 18 1 7 3 4 2 8 4 19 1 9 4 5 1 10 5 20 1 11 5 6 2 12 6 7 1 13 7 8 2 14 8 10 am 15 8 9 1 16 10 14 1 17 10 11 1 18 11 16 1 19 11 12 2 20 12 21 1 21 12 13 1 22 13 15 1 23 13 14 2 24 15 24 1 25 15 23 1 26 15 22 1 27 16 27 1 28 16 26 1 29 16 25 1 @SUBSTRUCTURE 1 BITN 1 @COMMENT COMMENT 2-(3,5-DIMETHYLPYRAZOLYL)-1,3-BENZOTHIAZOLE @MOLECULE BIYBIU10 23 25 1 0 0 SMALL USER_CHARGES @ATOM 1 C23 -9.7950 -3.3132 13.7261 C.2 1 BIYB 0.1000 2 C24 -9.6673 -4.5046 12.9922 C.2 1 BIYB 0.1015 3 C25 -10.3720 -4.6597 11.7883 C.2 1 BIYB -0.1500 4 C26 -11.1877 -3.6375 11.3031 C.2 1 BIYB -0.1500 5 C27 -11.3009 -2.4482 12.0145 C.2 1 BIYB -0.1500 6 C28 -10.6036 -2.2856 13.2131 C.2 1 BIYB -0.1500 7 C29 -7.6724 -3.6190 16.8084 C.2 1 BIYB -0.1500 8 C30 -6.8255 -4.4841 17.5039 C.2 1 BIYB -0.1500 9 C31 -6.5512 -5.7466 16.9900 C.2 1 BIYB -0.1500 10 C32 -7.1192 -6.1395 15.7781 C.2 1 BIYB -0.1500 11 N1 -9.0798 -3.0830 14.9148 N.3 1 BIYB -0.6000 12 S1 -8.6393 -5.8635 13.5245 S.3 1 BIYB -0.2030 13 C21 -7.9714 -5.2761 15.0723 C.2 1 BIYB 0.1015 14 C22 -8.2692 -4.0073 15.5976 C.2 1 BIYB 0.1000 15 H25 -10.2854 -5.5814 11.2171 H 1 BIYB 0.1500 16 H26 -11.7264 -3.7694 10.3684 H 1 BIYB 0.1500 17 H27 -11.9266 -1.6441 11.6358 H 1 BIYB 0.1500 18 H29 -7.8630 -2.6314 17.2203 H 1 BIYB 0.1500 19 H30 -6.3772 -4.1685 18.4425 H 1 BIYB 0.1500 20 H31 -5.8912 -6.4239 17.5258 H 1 BIYB 0.1500 21 H10 -9.3966 -2.2960 15.4650 H 1 BIYB 0.4000 22 H1 -10.6948 -1.3431 13.7468 H 1 BIYB 0.1500 23 H2 -6.8889 -7.1265 15.3830 H 1 BIYB 0.1500 @BOND 1 13 12 1 2 13 10 1 3 13 14 2 4 14 11 1 5 14 7 1 6 1 11 1 7 1 6 1 8 1 2 2 9 2 12 1 10 2 3 1 11 3 15 1 12 3 4 2 13 4 16 1 14 4 5 1 15 5 17 1 16 5 6 2 17 6 22 1 18 7 18 1 19 7 8 2 20 8 19 1 21 8 9 1 22 9 20 1 23 9 10 2 24 10 23 1 25 11 21 1 @SUBSTRUCTURE 1 BIYB 1 @COMMENT COMMENT PHENOTHIAZINE BIS(PYROMELLITIC DIANHYDRIDE) @MOLECULE BODKOU 37 37 1 0 0 SMALL USER_CHARGES @ATOM 1 C10 -8.5960 -3.4175 9.7954 C.3 1 BODK 0.2300 2 S11 -9.6850 -2.0390 10.1998 S.3 1 BODK -0.3710 3 C12 -10.6665 -2.7817 11.4188 C.2 1 BODK 0.7320 4 S13 -11.4860 -1.7486 12.5575 S.3 1 BODK -0.3710 5 C14 -12.3482 -3.2104 13.1913 C.3 1 BODK 0.5000 6 N15 -11.6779 -4.3558 12.5736 N.3 1 BODK -0.5770 7 N16 -10.8750 -4.0630 11.5078 N.2 1 BODK -0.5030 8 C17 -12.2621 -3.2900 14.7055 C.3 1 BODK 0.0000 9 H8 -8.0651 -3.7675 10.6844 H 1 BODK 0.0000 10 H9 -9.1624 -4.2452 9.3599 H 1 BODK 0.0000 11 H10 -7.8559 -3.0864 9.0618 H 1 BODK 0.0000 12 H13 -12.7527 -2.4294 15.1737 H 1 BODK 0.0000 13 H14 -12.7639 -4.1924 15.0729 H 1 BODK 0.0000 14 H15 -11.2250 -3.3232 15.0593 H 1 BODK 0.0000 15 H1 -13.3915 -3.1653 12.8621 H 1 BODK 0.0000 16 H2 -12.3398 -5.1053 12.3623 H 1 BODK 0.3600 17 N26 -5.0853 -5.2620 16.2061 N.2 1 BODK -0.5653 18 C27 -3.8111 -5.0836 15.9735 C.2 1 BODK 0.4621 19 S28 -3.4333 -4.3553 14.4695 S.3 1 BODK -0.0800 20 C29 -5.1054 -4.2442 14.1131 C.2 1 BODK -0.1100 21 N30 -2.8504 -5.4608 16.8325 N.3 1 BODK -0.8840 22 N18 -8.9235 -5.3880 13.4011 N.3 1 BODK -0.8000 23 C19 -8.1282 -4.4136 13.9479 C.2 1 BODK 0.6300 24 O20 -8.0343 -3.2839 13.4945 O.2 1 BODK -0.5700 25 C21 -7.3208 -4.8462 15.1723 C.2 1 BODK 0.5360 26 N22 -7.8906 -5.3110 16.2513 N.2 1 BODK -0.5130 27 O23 -9.2910 -5.3087 16.1658 O.3 1 BODK -0.2170 28 H16 -9.2052 -6.1381 14.0221 H 1 BODK 0.3700 29 H17 -9.6578 -5.0437 12.7778 H 1 BODK 0.3700 30 H18 -9.4776 -6.6816 17.7097 H 1 BODK 0.0000 31 H19 -9.5016 -4.9540 18.1988 H 1 BODK 0.0000 32 H20 -10.9051 -5.6734 17.3759 H 1 BODK 0.0000 33 H24 -3.1509 -6.1230 17.5393 H 1 BODK 0.4000 34 H25 -1.9343 -5.6569 16.4494 H 1 BODK 0.4000 35 C24 -9.8138 -5.6762 17.4382 C.3 1 BODK 0.2800 36 C25 -5.8579 -4.7731 15.1482 C.2 1 BODK 0.1412 37 H3 -5.4406 -3.7978 13.1870 H 1 BODK 0.1500 @BOND 1 1 11 1 2 1 10 1 3 1 9 1 4 1 2 1 5 2 3 1 6 3 7 2 7 3 4 1 8 4 5 1 9 5 15 1 10 5 8 1 11 5 6 1 12 6 16 1 13 6 7 1 14 8 14 1 15 8 13 1 16 8 12 1 17 22 29 1 18 22 28 1 19 22 23 am 20 23 25 1 21 23 24 2 22 25 36 1 23 25 26 2 24 26 27 1 25 27 35 1 26 35 32 1 27 35 31 1 28 35 30 1 29 36 20 2 30 36 17 1 31 17 18 2 32 18 21 am 33 18 19 1 34 19 20 1 35 20 37 1 36 21 34 1 37 21 33 1 @SUBSTRUCTURE 1 BODK 1 @COMMENT COMMENT SODIUM 3-((5-METHYL-1,3,4-THIADIAZOL-2-YL)-THIOMETHYL)-8-OX @MOLECULE BSALAP01 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 -4.6488 -2.1650 16.9381 BR 1 BRUR -0.1110 2 O1 -9.0505 -1.7703 12.8248 O.3 1 BRUR -0.5325 3 N1 -9.7667 -4.2478 13.5059 N.2 1 BRUR -0.6290 4 N2 -10.7353 -6.1291 14.5551 N.2 1 BRUR -0.6200 5 C1 -6.8968 -3.1523 15.4884 C.2 1 BRUR -0.1500 6 C2 -6.0348 -2.0677 15.6554 C.2 1 BRUR 0.1110 7 C3 -6.1831 -0.9125 14.8870 C.2 1 BRUR -0.1500 8 C4 -7.2054 -0.8375 13.9400 C.2 1 BRUR -0.1500 9 C5 -8.0703 -1.9154 13.7677 C.2 1 BRUR 0.0825 10 C6 -7.9198 -3.0759 14.5378 C.2 1 BRUR 0.0862 11 C7 -8.8131 -4.2439 14.3840 C.2 1 BRUR 0.3038 12 C8 -10.5789 -5.3896 13.4362 C.2 1 BRUR 0.4890 13 C9 -11.2199 -5.6866 12.2413 C.2 1 BRUR -0.1500 14 C10 -12.0505 -6.8022 12.1816 C.2 1 BRUR -0.1500 15 C11 -12.2201 -7.5800 13.3195 C.2 1 BRUR -0.1500 16 C12 -11.5490 -7.2049 14.4715 C.2 1 BRUR 0.1600 17 H1 -9.5837 -2.5968 12.8376 H 1 BRUR 0.4500 18 H2 -6.7708 -4.0459 16.0936 H 1 BRUR 0.1500 19 H3 -5.5120 -0.0672 15.0170 H 1 BRUR 0.1500 20 H4 -7.3302 0.0586 13.3378 H 1 BRUR 0.1500 21 H5 -8.6131 -5.1040 15.0501 H 1 BRUR 0.0600 22 H6 -11.0730 -5.0553 11.3724 H 1 BRUR 0.1500 23 H7 -12.5615 -7.0562 11.2575 H 1 BRUR 0.1500 24 H8 -12.8617 -8.4541 13.3112 H 1 BRUR 0.1500 25 H9 -11.6527 -7.7775 15.3889 H 1 BRUR 0.1500 @BOND 1 1 6 1 2 2 9 1 3 2 17 1 4 3 11 2 5 3 12 am 6 4 12 2 7 4 16 1 8 5 6 2 9 5 10 1 10 5 18 1 11 6 7 1 12 7 8 2 13 7 19 1 14 8 9 1 15 8 20 1 16 9 10 2 17 10 11 1 18 11 21 1 19 12 13 1 20 13 14 2 21 13 22 1 22 14 15 1 23 14 23 1 24 15 16 2 25 15 24 1 26 16 25 1 @SUBSTRUCTURE 1 BRUR 1 @COMMENT COMMENT 4-BROMO-2-(2-PYRIDYLIMINOMETHYL)PHENOL @MOLECULE BUPSLB10 38 37 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -8.7898 -3.1065 14.4282 P 1 UNCH 0.6773 2 S1 -10.5491 -2.2321 14.4431 S.2 1 UNCH -0.6773 3 C1 -7.6388 -2.4220 13.1008 C.3 1 UNCH 0.0000 4 C2 -8.0166 -2.9766 11.7195 C.3 1 UNCH 0.0000 5 C3 -7.7526 -0.8798 13.0380 C.3 1 UNCH 0.0000 6 C4 -6.1543 -2.7385 13.3543 C.3 1 UNCH 0.0000 7 C5 -7.8609 -2.7869 15.9463 C.3 1 UNCH 0.0000 8 H1 -9.0900 -2.8795 11.5314 H 1 UNCH 0.0000 9 H2 -7.7510 -4.0332 11.6403 H 1 UNCH 0.0000 10 H3 -7.4848 -2.4523 10.9172 H 1 UNCH 0.0000 11 H4 -7.0275 -0.4535 12.3350 H 1 UNCH 0.0000 12 H5 -7.5707 -0.4305 14.0192 H 1 UNCH 0.0000 13 H6 -8.7451 -0.5620 12.7044 H 1 UNCH 0.0000 14 H7 -5.5230 -2.3422 12.5500 H 1 UNCH 0.0000 15 H8 -5.9685 -3.8097 13.4054 H 1 UNCH 0.0000 16 H9 -5.8000 -2.2937 14.2889 H 1 UNCH 0.0000 17 H10 -6.9802 -3.4303 16.0074 H 1 UNCH 0.0000 18 H11 -8.4690 -2.9655 16.8341 H 1 UNCH 0.0000 19 H12 -7.5321 -1.7447 15.9861 H 1 UNCH 0.0000 20 P1A -8.9782 -5.3609 14.2818 P 1 UNCH 0.6773 21 S1A -7.2189 -6.2353 14.2669 S.2 1 UNCH -0.6773 22 C1A -10.1292 -6.0454 15.6092 C.3 1 UNCH 0.0000 23 C5A -9.9071 -5.6805 12.7637 C.3 1 UNCH 0.0000 24 C2A -9.7514 -5.4908 16.9905 C.3 1 UNCH 0.0000 25 C3A -10.0154 -7.5876 15.6720 C.3 1 UNCH 0.0000 26 C4A -11.6137 -5.7289 15.3557 C.3 1 UNCH 0.0000 27 H10A -10.7878 -5.0371 12.7026 H 1 UNCH 0.0000 28 H11A -9.2990 -5.5019 11.8759 H 1 UNCH 0.0000 29 H12A -10.2359 -6.7227 12.7239 H 1 UNCH 0.0000 30 H1A -8.6780 -5.5879 17.1786 H 1 UNCH 0.0000 31 H2A -10.0170 -4.4342 17.0697 H 1 UNCH 0.0000 32 H3A -10.2832 -6.0151 17.7928 H 1 UNCH 0.0000 33 H4A -10.7405 -8.0139 16.3750 H 1 UNCH 0.0000 34 H5A -10.1973 -8.0369 14.6908 H 1 UNCH 0.0000 35 H6A -9.0229 -7.9054 16.0056 H 1 UNCH 0.0000 36 H7A -12.2450 -6.1252 16.1600 H 1 UNCH 0.0000 37 H8A -11.7995 -4.6577 15.3046 H 1 UNCH 0.0000 38 H9A -11.9679 -6.1737 14.4211 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 7 1 4 1 20 1 5 3 4 1 6 3 5 1 7 3 6 1 8 4 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 20 21 2 21 20 22 1 22 20 23 1 23 22 24 1 24 22 25 1 25 22 26 1 26 23 27 1 27 23 28 1 28 23 29 1 29 24 30 1 30 24 31 1 31 24 32 1 32 25 33 1 33 25 34 1 34 25 35 1 35 26 36 1 36 26 37 1 37 26 38 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT DIMETHYL-DI-T-BUTYL-DIPHOSPHANE-DISULFIDE (FOR STEREOISOMER @MOLECULE BUPSLD10 39 38 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -10.5312 -4.1464 15.3751 P 1 BUPS 0.9253 2 P2 -8.5256 -5.7414 13.1924 P 1 BUPS 0.9253 3 S1 -12.2754 -4.1015 14.4738 S.2 1 BUPS -0.6773 4 S2 -7.7101 -7.1766 14.2562 S.2 1 BUPS -0.6773 5 S3 -8.8240 -3.8895 14.1604 S.3 1 BUPS -0.4960 6 C11 -10.3800 -2.8077 16.7239 C.3 1 BUPS 0.0000 7 C12 -10.4375 -1.4079 16.0772 C.3 1 BUPS 0.0000 8 C13 -11.5341 -2.9140 17.7405 C.3 1 BUPS 0.0000 9 C14 -9.0523 -2.9288 17.4958 C.3 1 BUPS 0.0000 10 C15 -10.3053 -5.6703 16.3223 C.3 1 BUPS 0.0000 11 C21 -7.5037 -5.3240 11.6382 C.3 1 BUPS 0.0000 12 C22 -6.1311 -4.7551 12.0545 C.3 1 BUPS 0.0000 13 C23 -7.2611 -6.5823 10.7811 C.3 1 BUPS 0.0000 14 C24 -8.2131 -4.2774 10.7580 C.3 1 BUPS 0.0000 15 C25 -10.1093 -6.2502 12.4829 C.3 1 BUPS 0.0000 16 H121 -9.6171 -1.2609 15.3685 H 1 BUPS 0.0000 17 H122 -10.3670 -0.6178 16.8334 H 1 BUPS 0.0000 18 H123 -11.3735 -1.2603 15.5300 H 1 BUPS 0.0000 19 H131 -11.4543 -2.1391 18.5117 H 1 BUPS 0.0000 20 H132 -11.5327 -3.8828 18.2476 H 1 BUPS 0.0000 21 H133 -12.5084 -2.7957 17.2574 H 1 BUPS 0.0000 22 H141 -8.1882 -2.8581 16.8298 H 1 BUPS 0.0000 23 H142 -8.9840 -3.8823 18.0271 H 1 BUPS 0.0000 24 H143 -8.9564 -2.1326 18.2431 H 1 BUPS 0.0000 25 H151 -11.0455 -5.7487 17.1225 H 1 BUPS 0.0000 26 H152 -9.3101 -5.7207 16.7693 H 1 BUPS 0.0000 27 H153 -10.4392 -6.5425 15.6779 H 1 BUPS 0.0000 28 H221 -5.5736 -5.4694 12.6681 H 1 BUPS 0.0000 29 H222 -6.2396 -3.8364 12.6386 H 1 BUPS 0.0000 30 H223 -5.5163 -4.5195 11.1784 H 1 BUPS 0.0000 31 H231 -6.6656 -6.3462 9.8917 H 1 BUPS 0.0000 32 H232 -6.7224 -7.3527 11.3405 H 1 BUPS 0.0000 33 H233 -8.2025 -7.0207 10.4386 H 1 BUPS 0.0000 34 H241 -8.4130 -3.3537 11.3077 H 1 BUPS 0.0000 35 H242 -9.1691 -4.6528 10.3821 H 1 BUPS 0.0000 36 H243 -7.6018 -4.0148 9.8868 H 1 BUPS 0.0000 37 H251 -9.9790 -7.0849 11.7894 H 1 BUPS 0.0000 38 H252 -10.5901 -5.4297 11.9458 H 1 BUPS 0.0000 39 H253 -10.7865 -6.5922 13.2693 H 1 BUPS 0.0000 @BOND 1 1 3 2 2 1 5 1 3 1 6 1 4 1 10 1 5 2 4 2 6 2 5 1 7 2 11 1 8 2 15 1 9 6 7 1 10 6 8 1 11 6 9 1 12 7 16 1 13 7 17 1 14 7 18 1 15 8 19 1 16 8 20 1 17 8 21 1 18 9 22 1 19 9 23 1 20 9 24 1 21 10 25 1 22 10 26 1 23 10 27 1 24 11 12 1 25 11 13 1 26 11 14 1 27 12 28 1 28 12 29 1 29 12 30 1 30 13 31 1 31 13 32 1 32 13 33 1 33 14 34 1 34 14 35 1 35 14 36 1 36 15 37 1 37 15 38 1 38 15 39 1 @SUBSTRUCTURE 1 BUPS 1 @COMMENT COMMENT BIS(METHYL-T-BUTYL-PHOSPHINE-SULFIDE)-SULFANE @MOLECULE BUYTIY10 31 33 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.2133 -3.9879 17.7745 N.2 1 BUYT -0.5653 2 C2 -7.6687 -5.2547 17.9193 C.2 1 BUYT 0.0772 3 C3 -7.2324 -5.7713 16.7094 C.2 1 BUYT -0.3016 4 N4 -7.5427 -4.7974 15.8239 N.3 1 BUYT 0.4632 5 N5 -7.3935 -4.5656 14.4704 N.3 1 BUYT -0.6291 6 C6 -7.9332 -3.2758 14.3325 C.2 1 BUYT -0.0500 7 C7 -8.3281 -2.7464 15.5140 C.2 1 BUYT 0.1100 8 C8 -8.0879 -3.7363 16.4955 C.2 1 BUYT 0.1415 9 C9 -8.9138 -1.4778 15.7008 C.1 1 BUYT 0.4921 10 N9 -9.3982 -0.4294 15.8197 N.1 1 BUYT -0.5571 11 C1_ -7.6603 -5.6813 13.5734 C.3 1 BUYT 0.6491 12 C2_ -9.1228 -6.1739 13.5879 C.3 1 BUYT 0.2800 13 O2_ -9.2051 -7.6086 13.4386 O.3 1 BUYT -0.6800 14 C3_ -9.7015 -5.5339 12.3391 C.3 1 BUYT 0.2800 15 O3_ -10.7950 -6.2848 11.8181 O.3 1 BUYT -0.6800 16 C4_ -8.5016 -5.5257 11.4015 C.3 1 BUYT 0.2800 17 C5_ -8.5892 -4.4580 10.3103 C.3 1 BUYT 0.2800 18 O5_ -8.7853 -3.1596 10.8723 O.3 1 BUYT -0.6800 19 O1_ -7.3378 -5.3061 12.2229 O.3 1 BUYT -0.5600 20 H2 -7.6109 -5.7217 18.8954 H 1 BUYT 0.1500 21 H3 -6.7422 -6.6948 16.4430 H 1 BUYT 0.1500 22 H6 -8.0045 -2.8374 13.3437 H 1 BUYT 0.1500 23 H1_ -6.9842 -6.5067 13.8270 H 1 BUYT 0.0000 24 H2_ -9.6915 -5.9161 14.4862 H 1 BUYT 0.0000 25 H21 -8.9537 -8.0042 14.2935 H 1 BUYT 0.4000 26 H3_ -10.0473 -4.5203 12.5658 H 1 BUYT 0.0000 27 H31 -10.6173 -7.2152 12.0703 H 1 BUYT 0.4000 28 H4_ -8.3812 -6.5031 10.9173 H 1 BUYT 0.0000 29 H51_ -9.4231 -4.6671 9.6331 H 1 BUYT 0.0000 30 H52_ -7.6567 -4.4300 9.7373 H 1 BUYT 0.0000 31 H5_ -8.7938 -2.5319 10.1280 H 1 BUYT 0.4000 @BOND 1 1 2 1 2 1 8 2 3 2 3 2 4 2 20 1 5 3 4 1 6 3 21 1 7 4 5 1 8 4 8 am 9 5 6 1 10 5 11 1 11 6 7 2 12 6 22 1 13 7 8 1 14 7 9 1 15 9 10 3 16 11 12 1 17 11 19 1 18 11 23 1 19 12 13 1 20 12 14 1 21 12 24 1 22 13 25 1 23 14 15 1 24 14 16 1 25 14 26 1 26 15 27 1 27 16 17 1 28 16 19 1 29 16 28 1 30 17 18 1 31 17 29 1 32 17 30 1 33 18 31 1 @SUBSTRUCTURE 1 BUYT 1 @COMMENT COMMENT 5-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE @MOLECULE BUYTOE10 31 33 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.5207 -4.0012 13.4853 N.3 1 BUYT -0.5531 2 C2 -10.5818 -4.5487 12.7493 C.2 1 BUYT -0.0500 3 C3 -10.5524 -4.0667 11.4900 C.2 1 BUYT -0.1810 4 N4 -9.4803 -3.1921 11.4233 N.3 1 BUYT 0.6006 5 N5 -8.9102 -2.3851 10.5127 N.2 1 BUYT -0.7068 6 C6 -7.9031 -1.8194 11.2006 C.2 1 BUYT 0.1388 7 C7 -7.8200 -2.2593 12.5453 C.2 1 BUYT 0.0190 8 C8 -8.8517 -3.1451 12.6528 C.2 1 BUYT -0.0676 9 C9 -6.8770 -1.8817 13.5362 C.1 1 BUYT 0.5381 10 N9 -6.0954 -1.5915 14.3440 N.1 1 BUYT -0.5571 11 C1_ -9.2822 -4.0785 14.9174 C.3 1 BUYT 0.6491 12 C2_ -10.0033 -2.9513 15.6782 C.3 1 BUYT 0.2800 13 O2_ -9.2699 -1.7313 15.7649 O.3 1 BUYT -0.6800 14 C3_ -10.1853 -3.5883 17.0428 C.3 1 BUYT 0.2800 15 O3_ -8.9359 -3.4785 17.7462 O.3 1 BUYT -0.6800 16 C4_ -10.4825 -5.0396 16.6857 C.3 1 BUYT 0.2800 17 C5_ -11.9706 -5.3020 16.4440 C.3 1 BUYT 0.2800 18 O5_ -12.1656 -6.6770 16.1189 O.3 1 BUYT -0.6800 19 O1_ -9.7862 -5.3239 15.4471 O.3 1 BUYT -0.5600 20 H2 -11.2720 -5.2467 13.2007 H 1 BUYT 0.1500 21 H3 -11.1916 -4.2528 10.6465 H 1 BUYT 0.1500 22 H6 -7.2655 -1.1075 10.6901 H 1 BUYT 0.1500 23 H1_ -8.2035 -4.0590 15.1158 H 1 BUYT 0.0000 24 H2_ -10.9772 -2.7334 15.2249 H 1 BUYT 0.0000 25 H21 -8.5704 -1.8868 16.4350 H 1 BUYT 0.4000 26 H3_ -10.9514 -3.1005 17.6521 H 1 BUYT 0.0000 27 H31 -9.0420 -3.9100 18.6142 H 1 BUYT 0.4000 28 H4_ -10.0931 -5.7389 17.4336 H 1 BUYT 0.0000 29 H51_ -12.3575 -4.7142 15.6061 H 1 BUYT 0.0000 30 H52_ -12.5614 -5.0763 17.3365 H 1 BUYT 0.0000 31 H5_ -11.4625 -6.9111 15.4812 H 1 BUYT 0.4000 @BOND 1 1 11 1 2 1 8 1 3 1 2 1 4 2 20 1 5 2 3 2 6 3 21 1 7 3 4 1 8 4 8 1 9 4 5 1 10 5 6 2 11 6 22 1 12 6 7 1 13 7 9 1 14 7 8 2 15 9 10 3 16 11 23 1 17 11 19 1 18 11 12 1 19 12 24 1 20 12 14 1 21 12 13 1 22 13 25 1 23 14 26 1 24 14 16 1 25 14 15 1 26 15 27 1 27 16 28 1 28 16 19 1 29 16 17 1 30 17 30 1 31 17 29 1 32 17 18 1 33 18 31 1 @SUBSTRUCTURE 1 BUYT 1 @COMMENT COMMENT 1-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE @MOLECULE BUYXEY10 38 37 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -9.6187 -5.3039 18.9959 O.2 1 UNCH -0.5700 2 C1 -8.4428 -5.3599 18.6669 C.2 1 UNCH 0.5700 3 N1 -7.9571 -5.0316 17.4330 N.3 1 UNCH -0.7301 4 C2 -8.8270 -4.6770 16.3191 C.3 1 UNCH 0.3611 5 C3 -8.2388 -5.3352 15.0549 C.2 1 UNCH 0.5690 6 O2 -7.0620 -5.6873 14.9861 O.2 1 UNCH -0.5700 7 C4 -8.9168 -3.1583 16.1151 C.3 1 UNCH 0.0000 8 C5 -9.6496 -2.4597 17.2587 C.3 1 UNCH 0.2300 9 S1 -9.7903 -0.6619 16.9680 S.3 1 UNCH -0.4600 10 C6 -11.1162 -0.6545 15.7360 C.3 1 UNCH 0.2300 11 N2 -9.1260 -5.4672 14.0072 N.3 1 UNCH -0.7301 12 C7 -8.6574 -5.8451 12.6673 C.3 1 UNCH 0.3611 13 C8 -9.7418 -6.6385 11.9084 C.3 1 UNCH 0.0000 14 C9 -10.1365 -7.9066 12.6760 C.3 1 UNCH 0.0000 15 C10 -9.2820 -7.0337 10.5010 C.3 1 UNCH 0.0000 16 C11 -8.3387 -4.5244 11.9606 C.2 1 UNCH 0.6590 17 O3 -7.3034 -4.6077 11.1037 O.3 1 UNCH -0.6500 18 O4 -8.9437 -3.4711 12.1083 O.2 1 UNCH -0.5700 19 H1 -9.4311 -2.9568 15.1685 H 1 UNCH 0.0000 20 H2 -10.6402 -6.0153 11.8048 H 1 UNCH 0.0000 21 H3 -7.6444 -5.6803 19.3566 H 1 UNCH 0.0600 22 H4 -7.1963 -3.6982 10.7542 H 1 UNCH 0.5000 23 H5 -10.8900 -8.4775 12.1226 H 1 UNCH 0.0000 24 H6 -10.5666 -7.6648 13.6532 H 1 UNCH 0.0000 25 H7 -6.9830 -5.2238 17.2136 H 1 UNCH 0.3700 26 H8 -9.8239 -5.1007 16.4914 H 1 UNCH 0.0000 27 H9 -7.7345 -6.4286 12.7628 H 1 UNCH 0.0000 28 H10 -9.9648 -4.8981 14.0340 H 1 UNCH 0.3700 29 H11 -7.9047 -2.7436 16.0134 H 1 UNCH 0.0000 30 H12 -9.0943 -2.5809 18.1936 H 1 UNCH 0.0000 31 H13 -10.7845 -1.1174 14.8039 H 1 UNCH 0.0000 32 H14 -9.1215 -6.1530 9.8718 H 1 UNCH 0.0000 33 H15 -10.6487 -2.8807 17.4104 H 1 UNCH 0.0000 34 H16 -9.2701 -8.5574 12.8367 H 1 UNCH 0.0000 35 H17 -11.3967 0.3805 15.5220 H 1 UNCH 0.0000 36 H18 -11.9965 -1.1783 16.1173 H 1 UNCH 0.0000 37 H19 -10.0387 -7.6499 10.0031 H 1 UNCH 0.0000 38 H20 -8.3490 -7.6065 10.5346 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 2 3 am 3 2 21 1 4 3 4 1 5 3 25 1 6 4 5 1 7 4 7 1 8 4 26 1 9 5 6 2 10 5 11 am 11 7 8 1 12 7 19 1 13 7 29 1 14 8 9 1 15 8 30 1 16 8 33 1 17 9 10 1 18 10 31 1 19 10 35 1 20 10 36 1 21 11 12 1 22 11 28 1 23 12 13 1 24 12 16 1 25 12 27 1 26 13 14 1 27 13 15 1 28 13 20 1 29 14 23 1 30 14 24 1 31 14 34 1 32 15 32 1 33 15 37 1 34 15 38 1 35 16 17 1 36 16 18 2 37 17 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-FORMYL-L-METHIONYL-L-VALINE PEPSEQ A=2 MET*-VAL @MOLECULE BYITOT02 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.7918 -6.4924 15.6850 O.3 1 BUYX -0.2870 2 S2 -11.0024 -4.8493 15.4979 S.3 1 BUYX -0.1340 3 C3 -10.2546 -4.7066 13.8769 C.2 1 BUYX 0.6410 4 N4 -10.5183 -5.7297 12.9609 N.3 1 BUYX -0.7882 5 C5 -10.6687 -7.1263 13.3964 C.3 1 BUYX 0.3691 6 C6 -11.4672 -7.2479 14.6864 C.3 1 BUYX 0.2800 7 N7 -9.5194 -3.6878 13.5346 N.2 1 BUYX -0.6610 8 C8 -9.3306 -2.6693 14.4317 C.2 1 BUYX 0.6948 9 O9 -10.1666 -1.8015 14.6565 O.2 1 BUYX -0.5700 10 C10 -8.0000 -2.6159 15.1126 C.2 1 BUYX 0.0862 11 C11 -7.7798 -1.6487 16.1028 C.2 1 BUYX -0.1500 12 C12 -6.5488 -1.5807 16.7581 C.2 1 BUYX -0.1500 13 C13 -5.5325 -2.4764 16.4274 C.2 1 BUYX -0.1500 14 C14 -5.7431 -3.4404 15.4416 C.2 1 BUYX -0.1500 15 C15 -6.9733 -3.5118 14.7838 C.2 1 BUYX -0.1500 16 C16 -10.0157 -5.5824 11.5961 C.3 1 BUYX 0.3691 17 H51 -9.6660 -7.5457 13.5462 H 1 BUYX 0.0000 18 H52 -11.1658 -7.7146 12.6168 H 1 BUYX 0.0000 19 H61 -11.4907 -8.2928 15.0127 H 1 BUYX 0.0000 20 H62 -12.5061 -6.9148 14.5662 H 1 BUYX 0.0000 21 H11 -8.5681 -0.9465 16.3675 H 1 BUYX 0.1500 22 H12 -6.3846 -0.8288 17.5260 H 1 BUYX 0.1500 23 H13 -4.5743 -2.4220 16.9384 H 1 BUYX 0.1500 24 H14 -4.9483 -4.1360 15.1840 H 1 BUYX 0.1500 25 H15 -7.1189 -4.2653 14.0144 H 1 BUYX 0.1500 26 H161 -8.9284 -5.7102 11.5709 H 1 BUYX 0.0000 27 H162 -10.4654 -6.3262 10.9295 H 1 BUYX 0.0000 28 H163 -10.2688 -4.5976 11.1888 H 1 BUYX 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 am 5 3 7 2 6 4 5 1 7 4 16 1 8 5 6 1 9 5 17 1 10 5 18 1 11 6 19 1 12 6 20 1 13 7 8 am 14 8 9 2 15 8 10 1 16 10 11 2 17 10 15 1 18 11 12 1 19 11 21 1 20 12 13 2 21 12 22 1 22 13 14 1 23 13 23 1 24 14 15 2 25 14 24 1 26 15 25 1 27 16 26 1 28 16 27 1 29 16 28 1 @SUBSTRUCTURE 1 BUYX 1 @COMMENT COMMENT 3-BENZOYLIMINO-4-METHYL-1,2,4-OXATHIAZANE (NEUTRON STUDY, A @MOLECULE CABWEH10 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -7.0844 -3.3914 16.7311 S.1 1 CABW 1.0896 2 C10 -9.9453 -3.1879 12.9717 C.2 1 CABW -0.1500 3 O1 -5.8165 -4.0882 16.6163 O.2 1 CABW -0.6500 4 O2 -7.1911 -2.1352 17.4498 O.2 1 CABW -0.6500 5 C1 -7.7753 -3.1792 15.0950 C.3 1 CABW 0.2434 6 C2 -8.9459 -4.1234 15.0696 C.2 1 CABW -0.1666 7 C3 -9.2088 -4.7795 16.2133 C.2 1 CABW -0.2882 8 C4 -8.3038 -4.5264 17.3761 C.3 1 CABW 0.2434 9 C5 -9.7437 -4.2725 13.8381 C.2 1 CABW 0.0284 10 C6 -10.2958 -5.5133 13.4817 C.2 1 CABW -0.1500 11 C7 -11.0358 -5.6617 12.3048 C.2 1 CABW -0.1500 12 C8 -11.2321 -4.5718 11.4623 C.2 1 CABW -0.1500 13 C9 -10.6865 -3.3353 11.7949 C.2 1 CABW -0.1500 14 H11 -7.0137 -3.4457 14.3580 H 1 CABW 0.0000 15 H12 -8.0771 -2.1343 14.9909 H 1 CABW 0.0000 16 H3 -10.0401 -5.4655 16.3330 H 1 CABW 0.1500 17 H41 -7.8042 -5.4398 17.7050 H 1 CABW 0.0000 18 H42 -8.8368 -4.0512 18.2021 H 1 CABW 0.0000 19 H6 -10.1444 -6.3903 14.1067 H 1 CABW 0.1500 20 H7 -11.4536 -6.6312 12.0454 H 1 CABW 0.1500 21 H8 -11.8071 -4.6861 10.5471 H 1 CABW 0.1500 22 H9 -10.8384 -2.4814 11.1392 H 1 CABW 0.1500 23 H10 -9.5465 -2.2029 13.2005 H 1 CABW 0.1500 @BOND 1 1 8 1 2 1 5 1 3 1 4 2 4 1 3 2 5 2 23 1 6 2 13 2 7 2 9 1 8 5 15 1 9 5 14 1 10 5 6 1 11 6 9 1 12 6 7 2 13 7 16 1 14 7 8 1 15 8 18 1 16 8 17 1 17 9 10 2 18 10 19 1 19 10 11 1 20 11 20 1 21 11 12 2 22 12 21 1 23 12 13 1 24 13 22 1 @SUBSTRUCTURE 1 CABW 1 @COMMENT COMMENT 3-PHENYL-3-THIOLENE-1,1-DIOXIDE (AT -120 DEG.C) @MOLECULE CAFORM07 4 3 1 0 0 SMALL USER_CHARGES @ATOM 1 C2 -8.7373 -4.0353 14.5626 C.2 1 CAFO 1.0203 2 O3 -7.9790 -4.9254 15.0311 O.2 1 CAFO -0.9000 3 O4 -9.7818 -3.5089 15.0304 O.3 1 CAFO -0.9000 4 H2 -8.4244 -3.6375 13.5384 H 1 CAFO -0.2203 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 @SUBSTRUCTURE 1 CAFO 1 @COMMENT COMMENT CALCIUM FORMATE (NEUTRON STUDY, ALPHA FORM) @MOLECULE CAGREH10 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.7453 -6.2525 15.2519 S.1 1 CAFO 1.6674 2 S2 -11.2747 -3.7074 16.0917 S.1 1 CAFO 1.6717 3 O1 -9.3678 -5.4906 14.8964 O.3 1 CAFO -0.3337 4 O2 -11.7976 -5.0837 15.4923 O.3 1 CAFO -0.3674 5 O3 -11.1524 -6.9569 14.0515 O.2 1 CAFO -0.6500 6 O4 -10.5567 -6.9794 16.4885 O.2 1 CAFO -0.6500 7 O5 -12.3679 -2.7619 16.0293 O.2 1 CAFO -0.6500 8 O6 -10.5886 -3.9631 17.3378 O.2 1 CAFO -0.6500 9 N1 -10.1958 -3.3194 14.9648 N.2 1 CAFO -0.6380 10 C1 -9.3428 -4.1953 14.5717 C.2 1 CAFO 0.5138 11 C2 -8.2070 -3.8794 13.6713 C.2 1 CAFO 0.0862 12 C3 -8.0537 -2.5625 13.2144 C.2 1 CAFO -0.1500 13 C4 -6.9974 -2.2297 12.3636 C.2 1 CAFO -0.1500 14 C5 -6.0886 -3.2074 11.9641 C.2 1 CAFO -0.1500 15 C6 -6.2325 -4.5188 12.4138 C.2 1 CAFO -0.1500 16 C7 -7.2875 -4.8573 13.2652 C.2 1 CAFO -0.1500 17 H3 -8.7505 -1.7817 13.5133 H 1 CAFO 0.1500 18 H4 -6.8836 -1.2064 12.0128 H 1 CAFO 0.1500 19 H5 -5.2662 -2.9468 11.3017 H 1 CAFO 0.1500 20 H6 -5.5207 -5.2796 12.1006 H 1 CAFO 0.1500 21 H7 -7.3685 -5.8892 13.5979 H 1 CAFO 0.1500 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 6 2 5 2 4 1 6 2 7 2 7 2 8 2 8 2 9 1 9 3 10 1 10 9 10 2 11 10 11 1 12 11 12 2 13 11 16 1 14 12 13 1 15 12 17 1 16 13 14 2 17 13 18 1 18 14 15 1 19 14 19 1 20 15 16 2 21 15 20 1 22 16 21 1 @SUBSTRUCTURE 1 CAFO 1 @COMMENT COMMENT 6-PHENYL-1,3,2,4,5-DIOXADITHIAZINE-2,2,4,4-TETROXIDE @MOLECULE CALXES20 27 26 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -11.0292 -5.8950 13.7243 N.3 1 CALX -0.8530 2 C1 -11.3292 -4.4837 14.0370 C.3 1 CALX 0.5640 3 C2 -12.1765 -4.4381 15.2995 C.3 1 CALX 0.0000 4 C3 -10.0616 -3.6026 14.1499 C.2 1 CALX 0.5690 5 O1 -9.7805 -2.7802 13.2798 O.2 1 CALX -0.5700 6 N2 -9.2778 -3.7953 15.2686 N.3 1 CALX -0.7301 7 C4 -7.9950 -3.1042 15.4292 C.3 1 CALX 0.3611 8 C5 -6.8871 -4.1333 15.2090 C.2 1 CALX 0.5690 9 O2 -6.3019 -4.6704 16.1451 O.2 1 CALX -0.5700 10 N3 -6.7401 -4.5149 13.8830 N.3 1 CALX -0.7301 11 C6 -6.7959 -5.9615 13.6204 C.3 1 CALX 0.1941 12 C7 -8.2534 -6.4417 13.6277 C.2 1 CALX 0.9060 13 O3 -8.8542 -6.5721 14.7450 O.2 1 CALX -0.9000 14 O4 -8.8941 -6.4172 12.5299 O.3 1 CALX -0.9000 15 H1 -10.3751 -6.3177 14.4304 H 1 CALX 0.4500 16 H2 -11.8021 -6.5385 13.5767 H 1 CALX 0.4500 17 H3 -10.3856 -5.9826 12.8936 H 1 CALX 0.4500 18 H4 -12.4036 -3.4027 15.5755 H 1 CALX 0.0000 19 H5 -11.6667 -4.9026 16.1508 H 1 CALX 0.0000 20 H6 -13.1263 -4.9634 15.1515 H 1 CALX 0.0000 21 H7 -11.9179 -4.1085 13.1924 H 1 CALX 0.0000 22 H8 -9.2761 -4.7408 15.6626 H 1 CALX 0.3700 23 H9 -7.9384 -2.7332 16.4564 H 1 CALX 0.0000 24 H10 -7.8883 -2.2673 14.7338 H 1 CALX 0.0000 25 H11 -7.2946 -3.9818 13.2199 H 1 CALX 0.3700 26 H12 -6.2185 -6.5053 14.3745 H 1 CALX 0.0000 27 H13 -6.3484 -6.1314 12.6366 H 1 CALX 0.0000 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 21 1 8 3 18 1 9 3 19 1 10 3 20 1 11 4 5 2 12 4 6 am 13 6 7 1 14 6 22 1 15 7 8 1 16 7 23 1 17 7 24 1 18 8 9 2 19 8 10 am 20 10 11 1 21 10 25 1 22 11 12 1 23 11 26 1 24 11 27 1 25 12 13 2 26 12 14 1 @SUBSTRUCTURE 1 CALX 1 @COMMENT COMMENT L-ALANYL-GLYCYL-GLYCINE MONOHYDRATE PEPSEQ A=3 ALA-GLY-GLY @MOLECULE CAMALD03 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -7.5941 -3.5863 14.4239 C.2 1 CAMA 0.9060 2 C2 -8.7777 -4.4242 14.8322 C.3 1 CAMA -0.2120 3 C3 -9.9333 -4.1879 13.8950 C.2 1 CAMA 0.9060 4 O1 -7.1751 -2.7696 15.3078 O.2 1 CAMA -0.9000 5 O2 -7.0173 -3.8790 13.3337 O.3 1 CAMA -0.9000 6 O3 -10.3579 -5.2221 13.2837 O.3 1 CAMA -0.9000 7 O4 -10.4881 -3.0484 13.9246 O.2 1 CAMA -0.9000 8 H21 -9.0950 -4.1811 15.8529 H 1 CAMA 0.0000 9 H22 -8.4815 -5.4796 14.8291 H 1 CAMA 0.0000 @BOND 1 1 5 1 2 1 4 2 3 1 2 1 4 2 9 1 5 2 8 1 6 2 3 1 7 3 7 2 8 3 6 1 @SUBSTRUCTURE 1 CAMA 1 @COMMENT COMMENT CALCIUM MALONATE DIHYDRATE (NEUTRON STUDY) @MOLECULE CEFMEN 50 53 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.7747 9.1942 7.3740 S.3 1 CEFM -0.4470 2 S2 6.1927 10.3546 14.7781 S.3 1 CEFM -0.0800 3 S3 0.5782 7.0155 3.4380 S.3 1 CEFM -0.2860 4 O1 6.7133 7.4541 6.7534 O.2 1 CEFM -0.5700 5 O2 5.5406 5.6595 4.4165 O.2 1 CEFM -0.5700 6 O3 5.1947 7.6005 3.3570 O.3 1 CEFM -0.6500 7 O4 3.8266 8.7650 10.9777 O.2 1 CEFM -0.5700 8 O5 4.8532 11.6090 8.8862 O.3 1 CEFM -0.2170 9 N1 4.3756 7.1940 6.6501 N.3 1 CEFM -0.3940 10 N2 5.3199 8.9618 9.2418 N.3 1 CEFM -0.6550 11 N3 5.3041 11.8065 10.1972 N.2 1 CEFM -0.5130 12 N4 6.1694 12.0295 12.8402 N.2 1 CEFM -0.5653 13 N5 7.0125 12.8983 14.8303 N.3 1 CEFM -0.8840 14 N6 -0.0297 4.3569 3.5876 N.3 1 CEFM 0.3140 15 N7 0.5450 3.1655 3.8278 N.2 1 CEFM -0.4180 16 N8 1.8268 3.4357 4.0395 N.2 1 CEFM 0.0000 17 N9 2.0706 4.7854 3.9404 N.2 1 CEFM -0.3381 18 C1 1.8644 8.4667 5.9823 C.3 1 CEFM 0.3682 19 C2 2.7695 7.7631 4.9893 C.2 1 CEFM -0.2764 20 C3 3.9762 7.2552 5.3443 C.2 1 CEFM 0.1234 21 C4 3.5910 7.6255 7.7915 C.3 1 CEFM 0.4420 22 C5 4.9334 7.6886 8.5857 C.3 1 CEFM 0.2780 23 C6 5.5941 7.4036 7.2070 C.2 1 CEFM 0.5770 24 C7 4.9518 6.7228 4.3491 C.2 1 CEFM 0.7056 25 C8 4.6914 9.3985 10.3886 C.2 1 CEFM 0.6300 26 C9 5.2008 10.7357 10.9366 C.2 1 CEFM 0.5360 27 C10 4.8585 12.8649 8.2157 C.3 1 CEFM 0.2800 28 C11 5.6331 10.8410 12.3346 C.2 1 CEFM 0.1412 29 C12 5.5795 9.8209 13.2695 C.2 1 CEFM -0.1100 30 C13 6.4809 11.9023 14.1035 C.2 1 CEFM 0.4621 31 C14 2.2439 7.7461 3.5651 C.3 1 CEFM 0.3682 32 C15 0.9140 5.3389 3.6638 C.2 1 CEFM 0.2425 33 C16 -1.4348 4.4495 3.3089 C.3 1 CEFM 0.2556 34 H11 1.3448 9.2991 5.4960 H 1 CEFM 0.0000 35 H12 1.1081 7.7749 6.3679 H 1 CEFM 0.0000 36 H31 5.9150 7.1599 2.8575 H 1 CEFM 0.5000 37 H41 2.9100 6.8480 8.1562 H 1 CEFM 0.0000 38 H51 5.0727 6.8461 9.2763 H 1 CEFM 0.0000 39 H21 5.8776 9.6556 8.7465 H 1 CEFM 0.3700 40 H103 5.8734 13.2729 8.1843 H 1 CEFM 0.0000 41 H121 5.2140 8.8098 13.1571 H 1 CEFM 0.1500 42 H510 7.4023 13.6586 14.2837 H 1 CEFM 0.4000 43 H520 7.5756 12.6401 15.6309 H 1 CEFM 0.4000 44 H141 2.8820 7.2060 2.8626 H 1 CEFM 0.0000 45 H142 2.1812 8.7782 3.2022 H 1 CEFM 0.0000 46 H1 4.5082 12.7106 7.1919 H 1 CEFM 0.0000 47 H2 4.1842 13.5650 8.7183 H 1 CEFM 0.0000 48 H4 -1.9061 5.0611 4.0821 H 1 CEFM 0.0000 49 H5 -1.5685 4.9021 2.3233 H 1 CEFM 0.0000 50 H6 -1.8768 3.4495 3.3140 H 1 CEFM 0.0000 @BOND 1 1 18 1 2 1 21 1 3 2 29 1 4 2 30 1 5 3 31 1 6 3 32 1 7 4 23 2 8 5 24 2 9 6 24 1 10 6 36 1 11 7 25 2 12 8 11 1 13 8 27 1 14 9 20 1 15 9 21 1 16 9 23 am 17 10 22 1 18 10 25 am 19 10 39 1 20 11 26 2 21 12 28 1 22 12 30 2 23 13 30 am 24 13 42 1 25 13 43 1 26 14 15 1 27 14 32 am 28 14 33 1 29 15 16 2 30 16 17 1 31 17 32 2 32 18 19 1 33 18 34 1 34 18 35 1 35 19 20 2 36 19 31 1 37 20 24 1 38 21 22 1 39 21 37 1 40 22 23 1 41 22 38 1 42 25 26 1 43 26 28 1 44 27 40 1 45 27 46 1 46 27 47 1 47 28 29 2 48 29 41 1 49 31 44 1 50 31 45 1 51 33 48 1 52 33 49 1 53 33 50 1 @SUBSTRUCTURE 1 CEFM 1 @COMMENT COMMENT 7BETA-(2-(2-AMINOTHIAZOL-4-YL)-(Z)-2-METHOXYIMINOACETAMIDO) @MOLECULE CETROI01 32 33 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.1245 -2.8069 15.6056 S.3 1 UNCH -0.4600 2 C1 -8.7529 -1.5871 15.4788 C.3 1 UNCH 0.4300 3 C2 -7.3994 -2.3087 15.6646 C.3 1 UNCH 0.2800 4 O1 -7.1412 -3.2893 14.6431 O.3 1 UNCH -0.5600 5 C3 -8.0594 -4.3980 14.6933 C.3 1 UNCH 0.2800 6 C4 -7.5921 -5.4254 13.6549 C.3 1 UNCH 0.2800 7 C5 -8.5592 -6.6104 13.5784 C.3 1 UNCH 0.2800 8 C6 -9.9863 -6.1015 13.3479 C.3 1 UNCH 0.2800 9 O2 -10.3550 -5.1530 14.3696 O.3 1 UNCH -0.5600 10 C7 -9.5107 -4.0007 14.3666 C.3 1 UNCH 0.5100 11 C8 -8.8142 -0.8361 14.2101 C.1 1 UNCH 0.3571 12 N1 -8.8581 -0.2519 13.2077 N.1 1 UNCH -0.5571 13 C9 -6.2172 -1.3396 15.6642 C.3 1 UNCH 0.0000 14 O3 -6.2859 -5.9191 13.9956 O.3 1 UNCH -0.6800 15 O4 -8.1463 -7.4838 12.5275 O.3 1 UNCH -0.6800 16 C10 -11.0040 -7.2457 13.3940 C.3 1 UNCH 0.2800 17 O5 -12.3211 -6.7211 13.2100 O.3 1 UNCH -0.6800 18 H1 -8.8928 -0.8817 16.3060 H 1 UNCH 0.0000 19 H2 -7.3883 -2.8189 16.6380 H 1 UNCH 0.0000 20 H3 -7.9863 -4.8651 15.6857 H 1 UNCH 0.0000 21 H4 -7.4837 -4.9571 12.6683 H 1 UNCH 0.0000 22 H5 -8.5045 -7.1802 14.5147 H 1 UNCH 0.0000 23 H6 -10.0760 -5.6074 12.3712 H 1 UNCH 0.0000 24 H7 -9.5773 -3.5104 13.3882 H 1 UNCH 0.0000 25 H8 -6.3466 -0.5523 16.4128 H 1 UNCH 0.0000 26 H9 -6.0725 -0.8782 14.6816 H 1 UNCH 0.0000 27 H10 -5.2902 -1.8797 15.8873 H 1 UNCH 0.0000 28 H11 -10.8181 -7.9851 12.6099 H 1 UNCH 0.0000 29 H12 -10.9890 -7.7484 14.3667 H 1 UNCH 0.0000 30 H13 -5.7293 -5.1248 14.1218 H 1 UNCH 0.4000 31 H14 -7.1878 -7.6263 12.6675 H 1 UNCH 0.4000 32 H15 -12.3944 -5.9707 13.8311 H 1 UNCH 0.4000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 11 1 5 2 18 1 6 3 4 1 7 3 13 1 8 3 19 1 9 4 5 1 10 5 6 1 11 5 10 1 12 5 20 1 13 6 7 1 14 6 14 1 15 6 21 1 16 7 8 1 17 7 15 1 18 7 22 1 19 8 9 1 20 8 16 1 21 8 23 1 22 9 10 1 23 10 24 1 24 11 12 3 25 13 25 1 26 13 26 1 27 13 27 1 28 14 30 1 29 15 31 1 30 16 17 1 31 16 28 1 32 16 29 1 33 17 32 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,2-S,O-(1R,2S-1-CYANO-2-METHYL-1,2-ETHANEDIYL)-1-THIO-BETA @MOLECULE CEWCUC10 35 37 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -8.3178 -2.6921 13.5710 P 1 UNCH 1.1170 2 O1 -7.2438 -1.7268 13.0951 O.2 1 UNCH -0.7000 3 C1 -9.7762 -2.6024 12.5128 C.2 1 UNCH -0.1390 4 C2 -10.1555 -1.3540 11.9941 C.2 1 UNCH -0.1500 5 C3 -11.2840 -1.2316 11.1834 C.2 1 UNCH -0.1500 6 C4 -12.0470 -2.3565 10.8794 C.2 1 UNCH -0.1500 7 C5 -11.6809 -3.6031 11.3834 C.2 1 UNCH -0.1500 8 C6 -10.5516 -3.7271 12.1954 C.2 1 UNCH -0.1500 9 C7 -7.7113 -4.3910 13.5447 C.2 1 UNCH -0.1390 10 C8 -6.8470 -4.7810 12.5093 C.2 1 UNCH -0.1500 11 C9 -6.3635 -6.0876 12.4379 C.2 1 UNCH -0.1500 12 C10 -6.7371 -7.0207 13.4022 C.2 1 UNCH -0.1500 13 C11 -7.5911 -6.6475 14.4383 C.2 1 UNCH -0.1500 14 C12 -8.0760 -5.3401 14.5108 C.2 1 UNCH -0.1500 15 C13 -8.8264 -2.3058 15.2582 C.2 1 UNCH -0.1390 16 C14 -7.8557 -1.8556 16.1673 C.2 1 UNCH -0.1500 17 C15 -8.1974 -1.5585 17.4867 C.2 1 UNCH -0.1500 18 C16 -9.5150 -1.7062 17.9136 C.2 1 UNCH -0.1500 19 C17 -10.4905 -2.1481 17.0219 C.2 1 UNCH -0.1500 20 C18 -10.1498 -2.4462 15.7010 C.2 1 UNCH -0.1500 21 H10 -9.5582 -0.4721 12.2224 H 1 UNCH 0.1500 22 H11 -11.5638 -0.2591 10.7861 H 1 UNCH 0.1500 23 H12 -12.9244 -2.2624 10.2448 H 1 UNCH 0.1500 24 H13 -12.2739 -4.4814 11.1400 H 1 UNCH 0.1500 25 H14 -10.2859 -4.7112 12.5730 H 1 UNCH 0.1500 26 H15 -6.5456 -4.0534 11.7567 H 1 UNCH 0.1500 27 H16 -5.6923 -6.3745 11.6324 H 1 UNCH 0.1500 28 H17 -6.3578 -8.0380 13.3491 H 1 UNCH 0.1500 29 H18 -7.8766 -7.3755 15.1938 H 1 UNCH 0.1500 30 H19 -8.7381 -5.0738 15.3308 H 1 UNCH 0.1500 31 H20 -6.8252 -1.7312 15.8368 H 1 UNCH 0.1500 32 H21 -7.4359 -1.2078 18.1786 H 1 UNCH 0.1500 33 H22 -9.7826 -1.4714 18.9406 H 1 UNCH 0.1500 34 H23 -11.5198 -2.2567 17.3551 H 1 UNCH 0.1500 35 H24 -10.9301 -2.7860 15.0248 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 1 3 1 3 1 9 1 4 1 15 1 5 3 4 2 6 3 8 1 7 4 5 1 8 4 21 1 9 5 6 2 10 5 22 1 11 6 7 1 12 6 23 1 13 7 8 2 14 7 24 1 15 8 25 1 16 9 10 2 17 9 14 1 18 10 11 1 19 10 26 1 20 11 12 2 21 11 27 1 22 12 13 1 23 12 28 1 24 13 14 2 25 13 29 1 26 14 30 1 27 15 16 2 28 15 20 1 29 16 17 1 30 16 31 1 31 17 18 2 32 17 32 1 33 18 19 1 34 18 33 1 35 19 20 2 36 19 34 1 37 20 35 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-METHYL-6-PHENYL-1,2,3-OXATHIAZIN-4(3H)-OL 2,2-DIOXIDE TRI @MOLECULE CEWVIJ10 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.1068 -2.8222 15.4864 O.2 1 UNCH -0.5700 2 O2 -6.9403 -2.0574 12.1918 O.2 1 UNCH -0.5700 3 N1 -8.5421 -2.4095 13.8467 N.3 1 UNCH -0.4201 4 N2 -9.4581 -4.6030 14.1781 N.3 1 UNCH -0.4231 5 N3 -7.1893 -4.9348 11.5521 N.3 1 UNCH 0.0332 6 N4 -8.5669 -6.2956 12.6507 N.2 1 UNCH -0.5653 7 C1 -9.4153 -3.2581 14.5608 C.2 1 UNCH 0.6900 8 C2 -8.6540 -5.0302 13.1477 C.2 1 UNCH 0.2902 9 C3 -7.8224 -4.1777 12.4933 C.2 1 UNCH -0.2366 10 C4 -7.7049 -2.7995 12.7993 C.2 1 UNCH 0.7150 11 C5 -7.6728 -6.2106 11.6856 C.2 1 UNCH 0.0365 12 C6 -8.5148 -1.0209 14.2617 C.3 1 UNCH 0.3001 13 C7 -10.3321 -5.5408 14.8795 C.3 1 UNCH 0.3001 14 C8 -9.5898 -6.4164 15.9080 C.3 1 UNCH 0.0000 15 C9 -10.5352 -7.4884 16.4536 C.3 1 UNCH 0.0000 16 C10 -9.0187 -5.5917 17.0627 C.3 1 UNCH 0.0000 17 H1 -6.4979 -4.6105 10.8878 H 1 UNCH 0.2700 18 H2 -7.3382 -7.0258 11.0569 H 1 UNCH 0.1500 19 H3 -8.1906 -0.9700 15.3063 H 1 UNCH 0.0000 20 H4 -9.5263 -0.6073 14.1932 H 1 UNCH 0.0000 21 H5 -7.8418 -0.4139 13.6511 H 1 UNCH 0.0000 22 H6 -11.1391 -4.9889 15.3765 H 1 UNCH 0.0000 23 H7 -10.8159 -6.1732 14.1238 H 1 UNCH 0.0000 24 H8 -8.7542 -6.9269 15.4134 H 1 UNCH 0.0000 25 H9 -10.9192 -8.1172 15.6433 H 1 UNCH 0.0000 26 H10 -11.3907 -7.0391 16.9695 H 1 UNCH 0.0000 27 H11 -10.0159 -8.1410 17.1635 H 1 UNCH 0.0000 28 H12 -8.2629 -4.8840 16.7083 H 1 UNCH 0.0000 29 H13 -8.5357 -6.2410 17.8009 H 1 UNCH 0.0000 30 H14 -9.8045 -5.0260 17.5744 H 1 UNCH 0.0000 @BOND 1 1 7 2 2 2 10 2 3 3 7 am 4 3 10 am 5 3 12 1 6 4 7 am 7 4 8 1 8 4 13 1 9 5 9 1 10 5 11 am 11 5 17 1 12 6 8 1 13 6 11 2 14 8 9 2 15 9 10 1 16 11 18 1 17 12 19 1 18 12 20 1 19 12 21 1 20 13 14 1 21 13 22 1 22 13 23 1 23 14 15 1 24 14 16 1 25 14 24 1 26 15 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-ISOBUTYL-1-METHYLXANTHINE @MOLECULE CEWYIM30 22 24 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -7.5087 -7.0390 14.0442 O.3 1 CEWY -0.5325 2 O2 -7.6929 -5.1149 17.2584 O.3 1 CEWY -0.5325 3 C1 -8.5935 -4.9085 14.0806 C.2 1 CEWY 0.0000 4 C2 -8.1176 -6.0006 13.4243 C.2 1 CEWY 0.0825 5 C3 -8.3126 -6.0282 12.0434 C.2 1 CEWY -0.1500 6 C4 -9.0075 -4.9788 11.3837 C.2 1 CEWY -0.1500 7 C5 -9.5211 -3.8832 12.0924 C.2 1 CEWY -0.1500 8 C6 -9.2879 -3.8953 13.4359 C.2 1 CEWY 0.0000 9 C7 -8.7401 -4.2346 15.2974 C.2 1 CEWY 0.0000 10 C8 -8.4675 -4.1996 16.6295 C.2 1 CEWY 0.0825 11 C9 -9.0090 -3.1321 17.3456 C.2 1 CEWY -0.1500 12 C10 -9.7697 -2.1258 16.6913 C.2 1 CEWY -0.1500 13 C11 -10.0021 -2.1677 15.3091 C.2 1 CEWY -0.1500 14 C12 -9.4671 -3.2404 14.6590 C.2 1 CEWY 0.0000 15 H1 -7.8458 -7.0670 14.9565 H 1 CEWY 0.4500 16 H2 -7.0797 -5.4770 16.5954 H 1 CEWY 0.4500 17 H3 -7.9437 -6.8719 11.4649 H 1 CEWY 0.1500 18 H4 -9.1501 -5.0359 10.3062 H 1 CEWY 0.1500 19 H5 -10.0616 -3.0843 11.6020 H 1 CEWY 0.1500 20 H6 -8.8327 -3.0581 18.4162 H 1 CEWY 0.1500 21 H7 -10.1702 -1.3015 17.2784 H 1 CEWY 0.1500 22 H8 -10.5702 -1.4010 14.7987 H 1 CEWY 0.1500 @BOND 1 1 15 1 2 1 4 1 3 2 16 1 4 2 10 1 5 3 9 1 6 3 8 1 7 3 4 2 8 4 5 1 9 5 17 1 10 5 6 2 11 6 18 1 12 6 7 1 13 7 19 1 14 7 8 2 15 8 14 1 16 9 14 1 17 9 10 2 18 10 11 1 19 11 20 1 20 11 12 2 21 12 21 1 22 12 13 1 23 13 22 1 24 13 14 2 @SUBSTRUCTURE 1 CEWY 1 @COMMENT COMMENT 1,2,6-TRIMETHYL-4-PYRIDONE 1,8-BIPHENYLENEDIOL CLATHRATE (A @MOLECULE CIHWUL10 17 19 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -9.9153 -6.3245 16.0386 O.3 1 UNCH -0.2960 2 O2 -7.1386 -4.2024 14.6412 O.3 1 UNCH -0.2960 3 O3 -9.7006 -2.1219 12.8319 O.3 1 UNCH -0.2960 4 C1 -9.8302 -5.1785 16.8884 C.3 1 UNCH -0.0520 5 C2 -8.6761 -5.5926 16.0086 C.3 1 UNCH 0.0480 6 C3 -8.3572 -4.9601 14.6704 C.3 1 UNCH 0.0480 7 C4 -8.3499 -3.4636 14.4246 C.3 1 UNCH 0.0480 8 C5 -8.4695 -2.8345 13.0525 C.3 1 UNCH 0.0480 9 C6 -9.4685 -3.2654 12.0066 C.3 1 UNCH -0.0520 10 H1 -10.4119 -4.3077 16.6144 H 1 UNCH 0.1000 11 H2 -9.7474 -5.3494 17.9544 H 1 UNCH 0.1000 12 H3 -7.8339 -6.0659 16.5064 H 1 UNCH 0.1000 13 H4 -8.5399 -5.5980 13.8102 H 1 UNCH 0.1000 14 H5 -8.6723 -2.8296 15.2458 H 1 UNCH 0.1000 15 H6 -7.5683 -2.3476 12.6893 H 1 UNCH 0.1000 16 H7 -10.0717 -4.1454 12.1891 H 1 UNCH 0.1000 17 H8 -9.2258 -3.0920 10.9657 H 1 UNCH 0.1000 @BOND 1 1 4 1 2 1 5 1 3 2 6 1 4 2 7 1 5 3 8 1 6 3 9 1 7 4 5 1 8 4 10 1 9 4 11 1 10 5 6 1 11 5 12 1 12 6 7 1 13 6 13 1 14 7 8 1 15 7 14 1 16 8 9 1 17 8 15 1 18 9 16 1 19 9 17 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,2.3,4.5,6-TRIANHYDRO-D-IDITOL @MOLECULE CIJXOI10 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 C7 -9.8417 -5.6394 14.0667 C.3 1 CIJX 0.3461 2 C8 -10.4457 -5.1425 15.3990 C.3 1 CIJX 0.0000 3 C9 -10.0295 -3.6623 15.6502 C.3 1 CIJX 0.0000 4 C10 -9.1658 -3.1809 14.4575 C.3 1 CIJX 0.1220 5 C11 -8.0053 -4.1447 14.3571 C.2 1 CIJX 0.2780 6 C12 -9.9968 -3.3525 13.1892 C.2 1 CIJX 0.4480 7 C13 -10.3872 -4.7948 12.9021 C.3 1 CIJX 0.0610 8 C14 -11.2377 -2.7649 15.9061 C.3 1 CIJX 0.0000 9 C15 -6.5745 -3.7715 14.4691 C.3 1 CIJX 0.0610 10 N7 -8.3665 -5.3636 14.1551 N.2 1 CIJX -0.1461 11 O12 -10.2877 -2.4229 12.4513 O.2 1 CIJX -0.5700 12 H1 -7.6745 -6.1156 14.0694 H 1 CIJX 0.4000 13 H7 -9.9841 -6.7125 13.9138 H 1 CIJX 0.0000 14 H81 -10.0799 -5.7604 16.2295 H 1 CIJX 0.0000 15 H82 -11.5364 -5.2542 15.3804 H 1 CIJX 0.0000 16 H9 -9.4089 -3.6388 16.5572 H 1 CIJX 0.0000 17 H10 -8.8197 -2.1504 14.5685 H 1 CIJX 0.0000 18 H131 -11.4768 -4.8688 12.8383 H 1 CIJX 0.0000 19 H132 -9.9358 -5.0953 11.9506 H 1 CIJX 0.0000 20 H141 -11.7795 -3.0981 16.7976 H 1 CIJX 0.0000 21 H142 -10.9216 -1.7299 16.0723 H 1 CIJX 0.0000 22 H143 -11.9399 -2.7752 15.0663 H 1 CIJX 0.0000 23 H151 -6.3291 -3.0539 13.6810 H 1 CIJX 0.0000 24 H152 -5.9147 -4.6389 14.3772 H 1 CIJX 0.0000 25 H153 -6.4035 -3.2972 15.4397 H 1 CIJX 0.0000 @BOND 1 1 13 1 2 1 10 1 3 1 7 1 4 1 2 1 5 2 15 1 6 2 14 1 7 2 3 1 8 3 16 1 9 3 8 1 10 3 4 1 11 4 17 1 12 4 6 1 13 4 5 1 14 5 10 2 15 5 9 1 16 6 11 2 17 6 7 1 18 7 19 1 19 7 18 1 20 8 22 1 21 8 21 1 22 8 20 1 23 9 25 1 24 9 24 1 25 9 23 1 26 10 12 1 @SUBSTRUCTURE 1 CIJX 1 @COMMENT COMMENT 3,8-DIMETHYL-2-AZONIABICYCLO(2.2.2)OCT-2-EN-5-ONE PICRATE ( @MOLECULE CIKSEU10 20 22 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.3291 -5.7922 12.9144 N.2 1 CIKS -0.6210 2 C2 -7.9271 -6.6596 13.6745 C.2 1 CIKS 0.6010 3 N3 -8.9013 -6.3929 14.6104 N.2 1 CIKS -0.6610 4 C3 -9.2559 -5.1450 14.7439 C.2 1 CIKS 0.4856 5 C4 -10.3031 -4.7560 15.7315 C.2 1 CIKS 0.0794 6 C5 -10.5851 -3.4403 15.7795 C.2 1 CIKS 0.0210 7 N6 -10.0125 -2.4344 15.0202 N.2 1 CIKS -0.6210 8 C6 -9.0944 -2.8010 14.1590 C.2 1 CIKS 0.4856 9 C7 -8.4579 -1.7386 13.3249 C.2 1 CIKS -0.1356 10 C8 -7.5213 -2.1394 12.4512 C.2 1 CIKS -0.1500 11 C9 -7.1443 -3.5355 12.3216 C.2 1 CIKS -0.1500 12 C91 -7.7257 -4.4887 13.0803 C.2 1 CIKS 0.2710 13 N9 -8.7015 -4.1251 14.0005 N.3 1 CIKS -0.2000 14 C10 -10.9491 -5.7087 16.5554 C.1 1 CIKS 0.4921 15 N11 -11.5039 -6.4552 17.2501 N.1 1 CIKS -0.5571 16 H8 -11.3411 -3.0834 16.4789 H 1 CIKS 0.1500 17 H6 -8.7699 -0.7116 13.4552 H 1 CIKS 0.1500 18 H5 -7.0169 -1.4205 11.8123 H 1 CIKS 0.1500 19 H4 -6.3796 -3.7957 11.5961 H 1 CIKS 0.1500 20 H2 -7.6374 -7.7196 13.5726 H 1 CIKS 0.0600 @BOND 1 1 12 1 2 1 2 2 3 2 20 1 4 2 3 am 5 3 4 2 6 4 13 am 7 4 5 1 8 5 14 1 9 5 6 2 10 6 16 1 11 6 7 1 12 7 8 2 13 8 13 am 14 8 9 1 15 9 17 1 16 9 10 2 17 10 18 1 18 10 11 1 19 11 19 1 20 11 12 2 21 12 13 1 22 14 15 3 @SUBSTRUCTURE 1 CIKS 1 @COMMENT COMMENT 4-CYANO-1,3,6-TRIAZACYCL(3.3.3)AZINE @MOLECULE CILBII 35 35 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -10.4876 -4.9553 13.7777 C.3 1 CIKS 0.5600 2 C2 -9.7332 -5.3252 12.4876 C.3 1 CIKS 0.2800 3 C3 -8.2770 -5.6806 12.8355 C.3 1 CIKS 0.2800 4 C4 -7.6152 -4.5580 13.6674 C.3 1 CIKS 0.2800 5 C5 -8.4952 -4.2561 14.8912 C.3 1 CIKS 0.2800 6 C6 -7.9630 -3.0910 15.7408 C.3 1 CIKS 0.2800 7 C7 -12.6317 -4.3040 14.5452 C.3 1 CIKS 0.2800 8 O1 -11.8005 -4.5383 13.4154 O.3 1 CIKS -0.5600 9 O2 -10.3515 -6.4809 11.9127 O.3 1 CIKS -0.2710 10 O21 -12.0020 -7.1689 10.6290 O.3 1 CIKS -0.5200 11 O22 -11.3060 -5.0614 10.4295 O.2 1 CIKS -0.5200 12 O3 -7.5141 -5.7877 11.6210 O.3 1 CIKS -0.2710 13 O31 -7.8483 -8.0176 11.7985 O.3 1 CIKS -0.5200 14 O32 -6.6571 -7.1558 10.1236 O.2 1 CIKS -0.5200 15 O4 -6.3422 -5.0629 14.0860 O.3 1 CIKS -0.2710 16 O41 -5.5424 -3.0078 13.6021 O.3 1 CIKS -0.5200 17 O42 -4.1740 -4.6859 14.1340 O.2 1 CIKS -0.5200 18 O5 -9.8110 -3.8984 14.4518 O.3 1 CIKS -0.5600 19 O6 -8.7889 -2.9933 16.9044 O.3 1 CIKS -0.2710 20 O61 -9.1575 -1.8023 18.7208 O.3 1 CIKS -0.5200 21 O62 -7.4575 -1.2344 17.3923 O.2 1 CIKS -0.5200 22 N2 -11.3161 -6.1909 10.9154 N.2 1 CIKS 1.0310 23 N3 -7.3302 -7.1118 11.1485 N.2 1 CIKS 1.0310 24 N4 -5.2606 -4.1651 13.9050 N.2 1 CIKS 1.0310 25 N6 -8.4307 -1.9059 17.7355 N.2 1 CIKS 1.0310 26 H1 -10.5706 -5.8324 14.4339 H 1 CIKS 0.0000 27 H2 -9.7010 -4.4683 11.8032 H 1 CIKS 0.0000 28 H3 -8.2339 -6.6011 13.4321 H 1 CIKS 0.0000 29 H4 -7.5533 -3.6785 13.0133 H 1 CIKS 0.0000 30 H5 -8.5715 -5.1389 15.5408 H 1 CIKS 0.0000 31 H61 -6.9315 -3.2904 16.0498 H 1 CIKS 0.0000 32 H62 -8.0244 -2.1606 15.1628 H 1 CIKS 0.0000 33 H71 -13.6269 -4.0286 14.1857 H 1 CIKS 0.0000 34 H72 -12.7199 -5.2101 15.1523 H 1 CIKS 0.0000 35 H73 -12.2430 -3.4799 15.1504 H 1 CIKS 0.0000 @BOND 1 1 2 1 2 1 8 1 3 1 18 1 4 1 26 1 5 2 3 1 6 2 9 1 7 2 27 1 8 3 4 1 9 3 12 1 10 3 28 1 11 4 5 1 12 4 15 1 13 4 29 1 14 5 6 1 15 5 18 1 16 5 30 1 17 6 19 1 18 6 31 1 19 6 32 1 20 7 8 1 21 7 33 1 22 7 34 1 23 7 35 1 24 9 22 1 25 10 22 1 26 11 22 2 27 12 23 1 28 13 23 1 29 14 23 2 30 15 24 1 31 16 24 1 32 17 24 2 33 19 25 1 34 20 25 1 35 21 25 2 @SUBSTRUCTURE 1 CIKS 1 @COMMENT COMMENT METHYL-BETA-D-GLUCOPYRANOSIDE TETRANITRATE @MOLECULE CILDOQ 23 22 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -2.2277 7.2179 5.4061 S.2 1 UNCH -0.3800 2 O1 2.3361 2.7688 4.7940 O.3 1 UNCH -0.6500 3 O2 3.4683 3.3341 2.8975 O.2 1 UNCH -0.5700 4 O3 1.3581 6.7076 -0.7034 O.3 1 UNCH -0.6500 5 O4 2.3330 7.9619 0.8655 O.2 1 UNCH -0.5700 6 N1 -0.1199 5.8619 4.5531 N.3 1 UNCH -0.3680 7 N2 0.7003 4.7711 4.5146 N.2 1 UNCH -0.5120 8 N3 -1.5451 4.7389 5.9841 N.3 1 UNCH -0.8000 9 C1 -1.2583 5.8768 5.3095 C.2 1 UNCH 0.5000 10 C2 1.7466 4.8083 3.7349 C.2 1 UNCH 0.3890 11 C3 2.6269 3.5548 3.7437 C.2 1 UNCH 0.7200 12 C4 2.1707 5.9164 2.8056 C.3 1 UNCH 0.0610 13 C5 1.4861 5.7544 1.4544 C.3 1 UNCH 0.0610 14 C6 1.7897 6.9168 0.5535 C.2 1 UNCH 0.6590 15 H1 0.1028 6.7195 4.0564 H 1 UNCH 0.3700 16 H2 -1.0858 3.8936 5.6759 H 1 UNCH 0.3700 17 H3 -2.4423 4.6590 6.4446 H 1 UNCH 0.3700 18 H4 1.5944 3.1723 5.3005 H 1 UNCH 0.5000 19 H5 1.9469 6.8885 3.2561 H 1 UNCH 0.0000 20 H6 3.2601 5.8935 2.6840 H 1 UNCH 0.0000 21 H7 0.3991 5.6930 1.5773 H 1 UNCH 0.0000 22 H8 1.8325 4.8341 0.9708 H 1 UNCH 0.0000 23 H9 1.6060 7.5221 -1.1903 H 1 UNCH 0.5000 @BOND 1 1 9 2 2 2 11 1 3 2 18 1 4 3 11 2 5 4 14 1 6 4 23 1 7 5 14 2 8 6 7 1 9 6 9 1 10 6 15 1 11 7 10 2 12 8 9 1 13 8 16 1 14 8 17 1 15 10 11 1 16 10 12 1 17 12 13 1 18 12 19 1 19 12 20 1 20 13 14 1 21 13 21 1 22 13 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT ALPHA-KETOGLUTARIC ACID THIOSEMICARBAZONE @MOLECULE CILWUP11 9 9 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.7203 -4.0667 12.6176 N.2 1 CILW -0.3100 2 N2 -7.5674 -4.6271 12.8888 N.2 1 CILW 0.0000 3 N3 -7.2435 -4.9957 14.1037 N.2 1 CILW -0.3100 4 C2 -9.3439 -4.2161 14.9111 C.2 1 CILW -0.1500 5 C3 -9.5981 -3.8637 13.6173 C.2 1 CILW 0.1600 6 C1 -8.1218 -4.7925 15.1030 C.2 1 CILW 0.1600 7 H1 -7.7901 -5.1207 16.0815 H 1 CILW 0.1500 8 H2 -10.0479 -4.0532 15.7125 H 1 CILW 0.1500 9 H3 -10.5310 -3.3963 13.3232 H 1 CILW 0.1500 @BOND 1 1 5 1 2 1 2 2 3 2 3 1 4 3 6 2 5 4 8 1 6 4 6 1 7 4 5 2 8 5 9 1 9 6 7 1 @SUBSTRUCTURE 1 CILW 1 @COMMENT COMMENT 1,2,3-TRIAZINE (AT 100 DEG.K) @MOLECULE CIMRUL10 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -13.4439 -3.2781 15.6139 CL 1 UNCH -0.2273 2 O1 -9.7454 -6.1653 12.5666 O.2 1 UNCH -0.5700 3 O2 -11.7442 -2.8873 12.5236 O.2 1 UNCH -0.5700 4 O3 -10.1649 -2.3545 14.1148 O.3 1 UNCH -0.4300 5 N1 -9.9574 -5.1189 14.6022 N.3 1 UNCH -0.5790 6 C1 -11.2228 -4.4674 14.2672 C.3 1 UNCH 0.1490 7 C2 -12.3496 -4.5923 15.2819 C.3 1 UNCH 0.1273 8 C3 -12.4479 -5.3313 13.9913 C.3 1 UNCH -0.2000 9 C4 -9.2784 -5.8678 13.6594 C.2 1 UNCH 0.5438 10 C5 -7.8943 -6.2799 14.0221 C.2 1 UNCH 0.0862 11 C6 -6.9765 -6.5066 12.9887 C.2 1 UNCH -0.1500 12 C7 -5.6676 -6.8909 13.2841 C.2 1 UNCH -0.1500 13 C8 -5.2735 -7.0590 14.6109 C.2 1 UNCH -0.1500 14 C9 -6.1875 -6.8513 15.6441 C.2 1 UNCH -0.1500 15 C10 -7.4985 -6.4657 15.3536 C.2 1 UNCH -0.1500 16 C11 -11.0897 -3.1636 13.5191 C.2 1 UNCH 0.7200 17 C12 -10.0070 -1.0968 13.4589 C.3 1 UNCH 0.2800 18 H1 -12.3206 -6.4072 14.0016 H 1 UNCH 0.1000 19 H2 -13.1519 -4.9893 13.2404 H 1 UNCH 0.1000 20 H3 -12.1768 -5.1684 16.1818 H 1 UNCH 0.1000 21 H4 -9.4020 -4.6494 15.3094 H 1 UNCH 0.3700 22 H5 -7.2795 -6.3829 11.9504 H 1 UNCH 0.1500 23 H6 -4.9581 -7.0631 12.4783 H 1 UNCH 0.1500 24 H7 -4.2545 -7.3629 14.8391 H 1 UNCH 0.1500 25 H8 -5.8793 -7.0010 16.6763 H 1 UNCH 0.1500 26 H9 -8.1997 -6.3441 16.1739 H 1 UNCH 0.1500 27 H10 -10.9461 -0.5347 13.4748 H 1 UNCH 0.0000 28 H11 -9.2522 -0.5232 14.0039 H 1 UNCH 0.0000 29 H12 -9.6568 -1.2404 12.4319 H 1 UNCH 0.0000 @BOND 1 1 7 1 2 2 9 2 3 3 16 2 4 4 16 1 5 4 17 1 6 5 6 1 7 5 9 am 8 5 21 1 9 6 7 1 10 6 8 1 11 6 16 1 12 7 8 1 13 7 20 1 14 8 18 1 15 8 19 1 16 9 10 1 17 10 11 2 18 10 15 1 19 11 12 1 20 11 22 1 21 12 13 2 22 12 23 1 23 13 14 1 24 13 24 1 25 14 15 2 26 14 25 1 27 15 26 1 28 17 27 1 29 17 28 1 30 17 29 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (E)-DL-1-BENZAMIDO-1-METHOXYCARBONYL-2-CHLOROCYCLOPROPANE @MOLECULE CINVIE 32 33 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.2280 -6.5915 15.6371 O.2 1 UNCH -0.5700 2 O2 -9.5030 -7.0411 13.0602 O.3 1 UNCH -0.6800 3 O3 -11.8159 -4.7066 13.1233 O.3 1 UNCH -0.5200 4 O4 -11.1636 -5.1288 11.0668 O.2 1 UNCH -0.5200 5 O5 -9.9450 -2.2226 11.1893 O.3 1 UNCH -0.5200 6 O6 -11.0002 -1.5051 12.9793 O.2 1 UNCH -0.5200 7 O7 -11.3130 -3.2774 17.1165 O.3 1 UNCH -0.5200 8 O8 -9.6011 -4.5305 17.7086 O.2 1 UNCH -0.5200 9 N1 -10.9527 -4.8530 12.2508 N.2 1 UNCH 0.7998 10 N2 -10.1787 -2.2285 12.4048 N.2 1 UNCH 0.7998 11 N3 -10.3523 -4.0163 16.8722 N.2 1 UNCH 0.8356 12 C1 -9.8517 -5.6073 15.0058 C.2 1 UNCH 0.4946 13 C2 -9.1520 -5.7826 13.6462 C.3 1 UNCH 0.3410 14 C3 -9.5064 -4.6417 12.6683 C.3 1 UNCH 0.2402 15 C4 -9.3255 -3.2154 13.2675 C.3 1 UNCH 0.4734 16 C5 -9.7764 -3.1393 14.7301 C.2 1 UNCH -0.2882 17 C6 -10.0112 -4.2227 15.4906 C.2 1 UNCH 0.2188 18 C7 -7.8631 -2.7356 13.0740 C.3 1 UNCH -0.1950 19 C8 -7.4292 -1.3511 13.5217 C.3 1 UNCH -0.2000 20 C9 -6.8548 -2.5602 14.1958 C.3 1 UNCH -0.2000 21 C10 -7.6456 -5.8907 13.9144 C.3 1 UNCH 0.0000 22 H2 -9.6480 -7.6805 13.7918 H 1 UNCH 0.4000 23 H3 -8.9349 -4.7614 11.7372 H 1 UNCH 0.0000 24 H5 -9.8911 -2.1430 15.1622 H 1 UNCH 0.1500 25 H7 -7.4695 -3.0352 12.1024 H 1 UNCH 0.1000 26 H81 -8.1049 -0.7233 14.0934 H 1 UNCH 0.1000 27 H82 -6.7816 -0.7828 12.8593 H 1 UNCH 0.1000 28 H91 -5.8150 -2.7999 13.9885 H 1 UNCH 0.1000 29 H92 -7.1242 -2.7182 15.2339 H 1 UNCH 0.1000 30 H101 -7.4065 -6.8500 14.3907 H 1 UNCH 0.0000 31 H102 -7.2749 -5.1110 14.5812 H 1 UNCH 0.0000 32 H103 -7.0765 -5.8612 12.9787 H 1 UNCH 0.0000 @BOND 1 1 12 2 2 2 13 1 3 2 22 1 4 3 9 1 5 4 9 2 6 5 10 1 7 6 10 2 8 7 11 1 9 8 11 2 10 9 14 1 11 10 15 1 12 11 17 1 13 12 13 1 14 12 17 1 15 13 14 1 16 13 21 1 17 14 15 1 18 14 23 1 19 15 16 1 20 15 18 1 21 16 17 2 22 16 24 1 23 18 19 1 24 18 20 1 25 18 25 1 26 19 20 1 27 19 26 1 28 19 27 1 29 20 28 1 30 20 29 1 31 21 30 1 32 21 31 1 33 21 32 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4-CYCLOPROPYL-2-HYDROXY-2-METHYL-3,4,6-TRINITRO-CYCLOHEX-5- @MOLECULE CIPVOM 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 N11 -9.0801 -5.1422 14.1026 N.2 1 CIPV -0.1260 2 N21 -8.7295 -6.3096 14.4885 N.2 1 CIPV -0.0620 3 N31 -7.9438 -6.1873 15.6475 N.3 1 CIPV -0.3781 4 N41 -7.7532 -4.8728 15.8246 N.3 1 CIPV 0.7096 5 N51 -7.0931 -4.1209 16.6916 N.2 1 CIPV -0.7068 6 C61 -7.4174 -2.8779 16.2752 C.2 1 CIPV 0.1078 7 C71 -8.2969 -2.8941 15.1326 C.2 1 CIPV -0.0860 8 C711 -8.4725 -4.2347 14.8979 C.2 1 CIPV -0.0256 9 C311 -6.8863 -7.1483 15.8186 C.3 1 CIPV 0.3001 10 C611 -6.8772 -1.6902 16.9870 C.3 1 CIPV 0.1810 11 O721 -8.6345 -0.6122 14.7037 O.2 1 CIPV -0.5700 12 C731 -8.8596 -1.7795 14.4084 C.2 1 CIPV 0.8060 13 O741 -9.6565 -2.1682 13.3732 O.3 1 CIPV -0.4300 14 C751 -10.2359 -1.0900 12.6304 C.3 1 CIPV 0.2800 15 C761 -11.0880 -1.6823 11.5250 C.3 1 CIPV 0.0000 16 H311 -6.1177 -6.9909 15.0562 H 1 CIPV 0.0000 17 H321 -7.3005 -8.1561 15.7242 H 1 CIPV 0.0000 18 H331 -6.4506 -7.0353 16.8154 H 1 CIPV 0.0000 19 H611 -6.2840 -1.0736 16.3045 H 1 CIPV 0.0000 20 H621 -7.6937 -1.0817 17.3881 H 1 CIPV 0.0000 21 H631 -6.2330 -1.9823 17.8229 H 1 CIPV 0.0000 22 H751 -10.8603 -0.4787 13.2915 H 1 CIPV 0.0000 23 H752 -9.4426 -0.4721 12.1952 H 1 CIPV 0.0000 24 H761 -11.8733 -2.3204 11.9436 H 1 CIPV 0.0000 25 H762 -11.5542 -0.8944 10.9269 H 1 CIPV 0.0000 26 H763 -10.4816 -2.3139 10.8674 H 1 CIPV 0.0000 @BOND 1 1 8 1 2 1 2 2 3 2 3 1 4 3 9 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 2 9 6 10 1 10 6 7 1 11 7 12 1 12 7 8 2 13 9 18 1 14 9 17 1 15 9 16 1 16 10 21 1 17 10 20 1 18 10 19 1 19 11 12 2 20 12 13 1 21 13 14 1 22 14 23 1 23 14 22 1 24 14 15 1 25 15 26 1 26 15 25 1 27 15 24 1 @SUBSTRUCTURE 1 CIPV 1 @COMMENT COMMENT 3,6-DIMETHYL-3H-PYRAZOLO(1,5-D)TETRAZOLE-7-CARBOXYLIC ACID @MOLECULE CIPYAB10 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.2079 -4.7721 14.2088 C.2 1 CHGB 0.0000 2 C2 -7.9411 -4.2519 14.4947 C.2 1 CHGB 0.0000 3 C3 -9.0326 -3.3905 14.3408 C.2 1 CHGB 0.0000 4 C4 -9.9945 -5.8094 13.9809 C.2 1 CHGB 0.1300 5 C5 -6.6548 -4.4381 14.7346 C.2 1 CHGB 0.1300 6 C6 -9.5323 -2.1670 14.3289 C.2 1 CHGB 0.1300 7 C7 -11.3775 -5.6241 13.7220 C.1 1 CHGB 0.4921 8 C8 -9.4712 -7.1286 13.9907 C.1 1 CHGB 0.4921 9 C9 -6.1050 -5.7463 14.7504 C.1 1 CHGB 0.4921 10 C10 -5.7988 -3.3333 14.9809 C.1 1 CHGB 0.4921 11 C11 -8.6991 -1.0441 14.5720 C.1 1 CHGB 0.4921 12 C12 -10.9116 -1.9526 14.0727 C.1 1 CHGB 0.4921 13 N1 -12.5051 -5.4598 13.5117 N.1 1 CHGB -0.5571 14 N2 -9.0322 -8.2009 14.0014 N.1 1 CHGB -0.5571 15 N3 -5.6678 -6.8194 14.7606 N.1 1 CHGB -0.5571 16 N4 -5.1099 -2.4231 15.1806 N.1 1 CHGB -0.5571 17 N5 -8.0086 -0.1353 14.7720 N.1 1 CHGB -0.5571 18 N6 -12.0395 -1.7904 13.8623 N.1 1 CHGB -0.5571 @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 2 3 1 5 2 5 2 6 3 6 2 7 4 7 1 8 4 8 1 9 5 9 1 10 5 10 1 11 6 11 1 12 6 12 1 13 7 13 3 14 8 14 3 15 9 15 3 16 10 16 3 17 11 17 3 18 12 18 3 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT TETRAMETHYLAMMONIUM HEXACYANOTRIMETHYLENECYCLOPROPANIDE (TR @MOLECULE CISMOG 14 16 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -11.8195 -5.9166 13.6410 S.3 1 UNCH 0.4414 2 N1 -10.3015 -6.5187 14.0102 N.2 1 UNCH -0.5095 3 N2 -11.5248 -4.2682 13.7127 N.2 1 UNCH -0.5095 4 C1 -9.5850 -5.4174 14.1845 C.2 1 UNCH 0.2888 5 C2 -10.2243 -4.1149 14.0290 C.2 1 UNCH 0.2888 6 C3 -9.5668 -2.8648 14.1890 C.2 1 UNCH -0.1500 7 H1 -10.1129 -1.9359 14.0562 H 1 UNCH 0.1500 8 C1B -8.1829 -5.4174 14.5256 C.2 1 UNCH 0.2888 9 C3B -8.2011 -2.8648 14.5212 C.2 1 UNCH -0.1500 10 N1B -7.4664 -6.5187 14.6998 N.2 1 UNCH -0.5095 11 C2B -7.5436 -4.1149 14.6811 C.2 1 UNCH 0.2888 12 H1B -7.6550 -1.9359 14.6540 H 1 UNCH 0.1500 13 S1B -5.9484 -5.9166 15.0691 S.3 1 UNCH 0.4414 14 N2B -6.2431 -4.2682 14.9974 N.2 1 UNCH -0.5095 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 2 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 9 6 9 2 10 8 10 2 11 8 11 1 12 9 11 1 13 9 12 1 14 10 13 1 15 11 14 2 16 13 14 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT BENZO(1,2-C.3,4-C')-BIS(1,2,5)THIADIAZOLE @MOLECULE CISPOJ 24 26 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.7944 -3.2646 14.0049 C.2 1 CISP -0.1500 2 C2 -8.9611 -4.6413 14.2615 C.2 1 CISP -0.1516 3 C3 -8.3474 -5.6261 13.4809 C.2 1 CISP 0.0000 4 C4 -7.5353 -5.2114 12.4026 C.2 1 CISP 0.1330 5 C5 -7.3433 -3.8497 12.1202 C.2 1 CISP -0.1500 6 C6 -7.9750 -2.8937 12.9218 C.2 1 CISP 0.1330 7 C7 -8.7596 -6.8436 14.0711 C.2 1 CISP 0.1388 8 C8 -10.4757 -4.8461 16.2471 C.2 1 CISP 0.1105 9 N1 -10.7343 -3.5916 16.5349 N.2 1 CISP -0.3381 10 N2 -11.5707 -3.6376 17.6289 N.2 1 CISP 0.0000 11 N3 -11.8135 -4.8919 17.9953 N.2 1 CISP -0.4180 12 N4 -11.1266 -5.6494 17.1281 N.3 1 CISP 0.2996 13 N5 -9.6822 -5.3231 15.2287 N.3 1 CISP 0.6456 14 N6 -9.5596 -6.6687 15.1242 N.2 1 CISP -0.7068 15 N7 -6.8766 -6.2206 11.5801 N.2 1 CISP 0.9070 16 N8 -7.7807 -1.4648 12.6259 N.2 1 CISP 0.9070 17 O1 -7.4040 -7.3371 11.5005 O.3 1 CISP -0.5200 18 O2 -5.8307 -5.8878 11.0086 O.2 1 CISP -0.5200 19 O3 -7.1802 -1.1749 11.5826 O.3 1 CISP -0.5200 20 O4 -8.2290 -0.6437 13.4358 O.2 1 CISP -0.5200 21 H1 -9.2862 -2.5192 14.6289 H 1 CISP 0.1500 22 H5 -6.7101 -3.5479 11.2860 H 1 CISP 0.1500 23 H7 -8.5084 -7.8568 13.7756 H 1 CISP 0.1500 24 H4 -11.1426 -6.6613 17.1879 H 1 CISP 0.2700 @BOND 1 1 2 2 2 1 6 1 3 1 21 1 4 2 3 1 5 2 13 1 6 3 4 2 7 3 7 1 8 4 5 1 9 4 15 1 10 5 6 2 11 5 22 1 12 6 16 1 13 7 14 2 14 7 23 1 15 8 9 2 16 8 12 am 17 8 13 am 18 9 10 1 19 10 11 2 20 11 12 1 21 12 24 1 22 13 14 1 23 15 17 1 24 15 18 2 25 16 19 1 26 16 20 2 @SUBSTRUCTURE 1 CISP 1 @COMMENT COMMENT 4,6-DINITRO-1-(5-TETRAZOLYL)-1H-INDAZOLE TRIHYDRATE @MOLECULE CITDIS 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.0591 -4.5119 14.3631 C.2 1 UNCH 0.0825 2 C2 -7.7366 -4.0472 14.3008 C.2 1 UNCH 0.1770 3 CL2 -7.1760 -2.9049 15.4779 CL 1 UNCH -0.1770 4 C3 -6.8938 -4.5295 13.2909 C.2 1 UNCH 0.1770 5 CL3 -5.2517 -4.0145 13.1266 CL 1 UNCH -0.1770 6 C4 -7.3676 -5.4714 12.3691 C.2 1 UNCH -0.1500 7 H4 -6.7149 -5.8465 11.5831 H 1 UNCH 0.1500 8 C5 -8.6797 -5.9437 12.4533 C.2 1 UNCH -0.1500 9 H5 -9.0329 -6.6812 11.7359 H 1 UNCH 0.1500 10 C6 -9.5258 -5.4691 13.4544 C.2 1 UNCH 0.1770 11 CL6 -11.1312 -6.0931 13.5469 CL 1 UNCH -0.1770 12 O1 -9.9123 -4.0498 15.3736 O.3 1 UNCH -0.2325 13 C7 -10.6245 -2.9285 14.9658 C.2 1 UNCH 0.6590 14 O7 -10.5518 -2.3783 13.8750 O.2 1 UNCH -0.5700 15 C8 -11.5151 -2.4824 16.0859 C.3 1 UNCH 0.0610 16 H81 -10.9104 -2.2167 16.9565 H 1 UNCH 0.0000 17 H82 -12.0787 -1.5998 15.7703 H 1 UNCH 0.0000 18 H83 -12.2228 -3.2769 16.3352 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 10 1 3 1 12 1 4 2 3 1 5 2 4 1 6 4 5 1 7 4 6 2 8 6 7 1 9 6 8 1 10 8 9 1 11 8 10 2 12 10 11 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 15 17 1 18 15 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,3,6-TRICHLOROPHENYL ACETATE @MOLECULE CITNOI10 28 28 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.2664 -2.2342 13.2171 S.3 1 CITK -0.3710 2 O1 -5.8086 -1.8717 14.0312 O.2 1 CITK -0.5700 3 O2 -7.8200 -5.1637 15.8576 O.2 1 CITK -0.5700 4 N1 -7.4655 -5.1229 13.5956 N.3 1 CITK -0.7301 5 C1 -8.8481 -1.5703 15.8351 C.3 1 CITK 0.0000 6 C2 -8.6035 -0.9585 14.4662 C.3 1 CITK 0.2300 7 C3 -6.6515 -2.7192 13.7534 C.2 1 CITK 0.6500 8 C4 -6.3324 -4.2161 13.7122 C.3 1 CITK 0.3611 9 C5 -8.1623 -5.4942 14.7283 C.2 1 CITK 0.5438 10 C6 -9.4112 -6.2749 14.5123 C.2 1 CITK 0.0862 11 C7 -9.5903 -7.0923 13.3886 C.2 1 CITK -0.1500 12 C8 -10.7809 -7.8050 13.2270 C.2 1 CITK -0.1500 13 C9 -11.7894 -7.7096 14.1861 C.2 1 CITK -0.1500 14 C10 -11.6092 -6.9090 15.3134 C.2 1 CITK -0.1500 15 C11 -10.4209 -6.1959 15.4795 C.2 1 CITK -0.1500 16 H1 -7.9600 -5.1329 12.7126 H 1 CITK 0.3700 17 H2 -9.6826 -2.2795 15.8151 H 1 CITK 0.0000 18 H3 -7.9611 -2.0876 16.2147 H 1 CITK 0.0000 19 H4 -9.1007 -0.7830 16.5532 H 1 CITK 0.0000 20 H5 -7.7825 -0.2359 14.5049 H 1 CITK 0.0000 21 H6 -9.4991 -0.4139 14.1498 H 1 CITK 0.0000 22 H7 -5.7637 -4.4655 14.6143 H 1 CITK 0.0000 23 H8 -5.7003 -4.3935 12.8361 H 1 CITK 0.0000 24 H9 -8.8063 -7.2072 12.6458 H 1 CITK 0.1500 25 H10 -10.9196 -8.4433 12.3576 H 1 CITK 0.1500 26 H11 -12.7142 -8.2677 14.0598 H 1 CITK 0.1500 27 H12 -12.3915 -6.8422 16.0655 H 1 CITK 0.1500 28 H13 -10.2840 -5.5765 16.3638 H 1 CITK 0.1500 @BOND 1 1 6 1 2 1 7 1 3 2 7 2 4 3 9 2 5 4 8 1 6 4 9 am 7 4 16 1 8 5 6 1 9 5 17 1 10 5 18 1 11 5 19 1 12 6 20 1 13 6 21 1 14 7 8 1 15 8 22 1 16 8 23 1 17 9 10 1 18 10 11 2 19 10 15 1 20 11 12 1 21 11 24 1 22 12 13 2 23 12 25 1 24 13 14 1 25 13 26 1 26 14 15 2 27 14 27 1 28 15 28 1 @SUBSTRUCTURE 1 CITK 1 @COMMENT COMMENT N-BENZOYLGLYCINE ETHYL-THIOL ESTER PEPSEQ A=1 GLY* @MOLECULE CITPEA10 31 31 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.2448 -4.4527 12.0903 S.3 1 UNCH -0.3710 2 S2 -8.9033 -7.0775 11.3503 S.2 1 UNCH -0.3800 3 O1 -6.9226 -5.5294 14.9088 O.2 1 UNCH -0.5700 4 N1 -9.1866 -5.2068 14.8579 N.3 1 UNCH -0.7301 5 C1 -7.7434 -3.2566 11.9057 C.3 1 UNCH 0.0000 6 C2 -8.9611 -3.6439 11.0863 C.3 1 UNCH 0.2300 7 C3 -9.4614 -5.9907 12.5090 C.2 1 UNCH 0.4600 8 C4 -9.4588 -6.3646 14.0077 C.3 1 UNCH 0.3611 9 C5 -10.7952 -6.9924 14.4033 C.3 1 UNCH 0.0000 10 C6 -7.9008 -4.8520 15.2023 C.2 1 UNCH 0.5438 11 C7 -7.7330 -3.5890 15.9745 C.2 1 UNCH 0.0862 12 C8 -8.6287 -2.5164 15.8709 C.2 1 UNCH -0.1500 13 C9 -8.4159 -1.3535 16.6164 C.2 1 UNCH -0.1500 14 C10 -7.3094 -1.2538 17.4593 C.2 1 UNCH -0.1500 15 C11 -6.4066 -2.3115 17.5544 C.2 1 UNCH -0.1500 16 C12 -6.6145 -3.4743 16.8107 C.2 1 UNCH -0.1500 17 H1 -9.9556 -4.5824 15.0552 H 1 UNCH 0.3700 18 H2 -8.0120 -2.5938 12.7342 H 1 UNCH 0.0000 19 H3 -7.2267 -4.1327 12.3083 H 1 UNCH 0.0000 20 H4 -7.0283 -2.7190 11.2739 H 1 UNCH 0.0000 21 H5 -8.6745 -4.2736 10.2394 H 1 UNCH 0.0000 22 H6 -9.4072 -2.7366 10.6654 H 1 UNCH 0.0000 23 H7 -8.6681 -7.1045 14.1849 H 1 UNCH 0.0000 24 H8 -11.0155 -7.8753 13.7944 H 1 UNCH 0.0000 25 H9 -11.6250 -6.2877 14.2793 H 1 UNCH 0.0000 26 H10 -10.7802 -7.2998 15.4547 H 1 UNCH 0.0000 27 H11 -9.4785 -2.5483 15.1968 H 1 UNCH 0.1500 28 H12 -9.1087 -0.5193 16.5329 H 1 UNCH 0.1500 29 H13 -7.1449 -0.3468 18.0363 H 1 UNCH 0.1500 30 H14 -5.5384 -2.2313 18.2040 H 1 UNCH 0.1500 31 H15 -5.9024 -4.2942 16.8859 H 1 UNCH 0.1500 @BOND 1 1 6 1 2 1 7 1 3 2 7 2 4 3 10 2 5 4 8 1 6 4 10 am 7 4 17 1 8 5 6 1 9 5 18 1 10 5 19 1 11 5 20 1 12 6 21 1 13 6 22 1 14 7 8 1 15 8 9 1 16 8 23 1 17 9 24 1 18 9 25 1 19 9 26 1 20 10 11 1 21 11 12 2 22 11 16 1 23 12 13 1 24 12 27 1 25 13 14 2 26 13 28 1 27 14 15 1 28 14 29 1 29 15 16 2 30 15 30 1 31 16 31 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-BENZOYL-DL-ALANINE ETHYL DITHIOESTER PEPSEQ A=1 ALA* @MOLECULE CITSED10 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 N12 -8.5812 -5.3902 15.2107 N.3 1 CITS -0.7544 2 C32 -9.1947 -4.9659 14.1285 C.2 1 CITS 0.5588 3 N22 -9.2732 -3.7019 13.7582 N.2 1 CITS -0.5374 4 O52 -8.6561 -2.7703 14.5864 O.3 1 CITS -0.1670 5 H52 -8.8162 -1.9036 14.1591 H 1 CITS 0.4000 6 H22 -9.7550 -3.3958 12.9135 H 1 CITS 0.4500 7 H32 -9.6703 -5.7029 13.4938 H 1 CITS 0.1500 8 H112 -8.1274 -4.7207 15.8227 H 1 CITS 0.4500 9 H122 -8.5464 -6.3735 15.4559 H 1 CITS 0.4500 @BOND 1 1 9 1 2 1 8 1 3 1 2 am 4 2 7 1 5 2 3 2 6 3 6 1 7 3 4 1 8 4 5 1 @SUBSTRUCTURE 1 CITS 1 @COMMENT COMMENT N-1--HYDROXYFORMAMIDINIUM HYDROGEN OXALATE (AT 105 DEG.K) N @MOLECULE CIVCEP02 36 39 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -9.7018 -3.4307 11.7838 O.2 1 UNCH -0.5700 2 O2 -6.1600 -4.6461 13.2663 O.3 1 UNCH -0.2960 3 N1 -8.8326 -5.2705 12.8144 N.3 1 UNCH -0.4201 4 C1 -9.6572 -4.1682 12.7724 C.2 1 UNCH 0.6900 5 C2 -7.9180 -5.4953 11.7013 C.3 1 UNCH 0.3951 6 C3 -6.5496 -4.9085 11.9116 C.3 1 UNCH -0.0470 7 C4 -6.3202 -3.5029 12.4121 C.3 1 UNCH -0.0520 8 H1 -7.8114 -6.5739 11.5363 H 1 UNCH 0.0000 9 H2 -8.3374 -5.0834 10.7766 H 1 UNCH 0.0000 10 H3 -5.8127 -5.3337 11.2421 H 1 UNCH 0.1000 11 H4 -5.4209 -2.9863 12.0994 H 1 UNCH 0.1000 12 H5 -7.1621 -2.8485 12.5976 H 1 UNCH 0.1000 13 N1A -10.4464 -3.9512 13.8810 N.3 1 UNCH -0.4201 14 C1B -8.8136 -6.1684 13.8595 C.2 1 UNCH 0.6900 15 C1A -10.4869 -4.8000 14.9648 C.2 1 UNCH 0.6900 16 C2A -11.2708 -2.7488 13.9103 C.3 1 UNCH 0.3951 17 O1B -8.1201 -7.1890 13.8319 O.2 1 UNCH -0.5700 18 N1B -9.6324 -5.8804 14.9289 N.3 1 UNCH -0.4201 19 O1A -11.2651 -4.6131 15.9044 O.2 1 UNCH -0.5700 20 C3A -10.5557 -1.5348 14.4354 C.3 1 UNCH -0.0470 21 H1A -11.6249 -2.5313 12.8958 H 1 UNCH 0.0000 22 H2A -12.1666 -2.9180 14.5183 H 1 UNCH 0.0000 23 C2B -9.5849 -6.7554 16.0943 C.3 1 UNCH 0.3951 24 O2A -9.1228 -1.5580 14.3888 O.3 1 UNCH -0.2960 25 C4A -9.7219 -1.5456 15.6939 C.3 1 UNCH -0.0520 26 H3A -11.0599 -0.6142 14.1704 H 1 UNCH 0.1000 27 C3B -8.6295 -6.2955 17.1605 C.3 1 UNCH -0.0470 28 H1B -10.5873 -6.8243 16.5328 H 1 UNCH 0.0000 29 H2B -9.3109 -7.7729 15.7936 H 1 UNCH 0.0000 30 H4A -9.6449 -0.6298 16.2672 H 1 UNCH 0.1000 31 H5A -9.6508 -2.4459 16.2903 H 1 UNCH 0.1000 32 O2B -8.2661 -4.9086 17.1483 O.3 1 UNCH -0.2960 33 C4B -7.2172 -5.8488 16.8690 C.3 1 UNCH -0.0520 34 H3B -8.8250 -6.7633 18.1170 H 1 UNCH 0.1000 35 H4B -6.4640 -5.9945 17.6337 H 1 UNCH 0.1000 36 H5B -6.8325 -5.8901 15.8583 H 1 UNCH 0.1000 @BOND 1 1 4 2 2 2 6 1 3 2 7 1 4 3 4 am 5 3 5 1 6 3 14 am 7 4 13 am 8 5 6 1 9 5 8 1 10 5 9 1 11 6 7 1 12 6 10 1 13 7 11 1 14 7 12 1 15 13 15 am 16 13 16 1 17 14 17 2 18 14 18 am 19 15 18 am 20 15 19 2 21 16 20 1 22 16 21 1 23 16 22 1 24 18 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 23 27 1 29 23 28 1 30 23 29 1 31 24 25 1 32 25 30 1 33 25 31 1 34 27 32 1 35 27 33 1 36 27 34 1 37 32 33 1 38 33 35 1 39 33 36 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,3,5-TRIS(OXIRAN-2-YLMETHYL)-1,3,5-TRIAZINE-2,4,6-TRIONE ( @MOLECULE CIVLAU02 31 33 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.0598 -3.5751 15.3909 C.3 1 UNCH 0.0000 2 C2 -7.5593 -3.1794 15.0766 C.3 1 UNCH 0.0530 3 C3 -7.6129 -4.7317 14.7724 C.3 1 UNCH 0.0000 4 C4 -8.4072 -4.8073 16.1399 C.3 1 UNCH 0.0530 5 C5 -9.0008 -4.4547 14.0905 C.3 1 UNCH 0.5158 6 O1 -9.0075 -3.7695 12.8179 O.3 1 UNCH -0.5379 7 C6 -9.7037 -4.6036 11.8853 C.3 1 UNCH 0.2800 8 C7 -10.6648 -5.3789 12.7653 C.3 1 UNCH 0.2800 9 O2 -9.9236 -5.5613 13.9767 O.3 1 UNCH -0.5379 10 C8 -7.2004 -2.1757 13.9645 C.2 1 UNCH 0.6670 11 O3 -6.2345 -2.2799 13.2097 O.2 1 UNCH -0.5700 12 O4 -8.0687 -1.1200 13.9414 O.3 1 UNCH -0.4300 13 C9 -7.8067 -0.1726 12.9061 C.3 1 UNCH 0.2800 14 C10 -9.2587 -6.0343 16.5173 C.2 1 UNCH 0.6670 15 O5 -10.3454 -5.9849 17.0919 O.2 1 UNCH -0.5700 16 O6 -8.6376 -7.2022 16.1716 O.3 1 UNCH -0.4300 17 C11 -9.3968 -8.3749 16.4654 C.3 1 UNCH 0.2800 18 H1 -9.8500 -2.9324 15.7472 H 1 UNCH 0.0000 19 H2 -6.9642 -2.9139 15.9650 H 1 UNCH 0.0000 20 H3 -6.8036 -5.3658 14.4445 H 1 UNCH 0.0000 21 H4 -7.8127 -4.5334 17.0261 H 1 UNCH 0.0000 22 H5 -8.9707 -5.2633 11.4102 H 1 UNCH 0.0000 23 H6 -10.2098 -4.0020 11.1267 H 1 UNCH 0.0000 24 H7 -10.9544 -6.3413 12.3370 H 1 UNCH 0.0000 25 H8 -11.5580 -4.7918 13.0014 H 1 UNCH 0.0000 26 H9 -7.8632 -0.6510 11.9232 H 1 UNCH 0.0000 27 H10 -8.5745 0.6044 12.9562 H 1 UNCH 0.0000 28 H11 -6.8293 0.2966 13.0554 H 1 UNCH 0.0000 29 H12 -8.8277 -9.2420 16.1189 H 1 UNCH 0.0000 30 H13 -9.5506 -8.4706 17.5447 H 1 UNCH 0.0000 31 H14 -10.3545 -8.3564 15.9356 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 18 1 5 2 3 1 6 2 10 1 7 2 19 1 8 3 4 1 9 3 5 1 10 3 20 1 11 4 14 1 12 4 21 1 13 5 6 1 14 5 9 1 15 6 7 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 10 11 2 23 10 12 1 24 12 13 1 25 13 26 1 26 13 27 1 27 13 28 1 28 14 15 2 29 14 16 1 30 16 17 1 31 17 29 1 32 17 30 1 33 17 31 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT EXO,EXO-4,5-DICARBOMETHOXYSPIRO(BICYCLO(1.1.1)PENTANE-2,2'- @MOLECULE CIXWAH 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -7.8107 -3.7845 12.5500 O.3 1 CIXR -0.6800 2 O2 -10.1668 -2.8045 14.0839 O.3 1 CIXR -0.4300 3 O3 -11.3474 -3.4763 12.2788 O.2 1 CIXR -0.5700 4 O4 -10.3331 -5.0579 13.5385 O.3 1 CIXR -0.4300 5 C1 -9.7192 -4.4550 15.7828 C.3 1 CIXR 0.0000 6 C2 -9.4972 -5.4227 14.6473 C.3 1 CIXR 0.2800 7 C3 -8.0223 -5.4885 14.2278 C.3 1 CIXR 0.0000 8 C4 -7.4267 -4.1220 13.8779 C.3 1 CIXR 0.2800 9 C5 -7.8626 -3.0242 14.8516 C.3 1 CIXR 0.0000 10 C6 -9.3481 -3.1036 15.2247 C.3 1 CIXR 0.2800 11 C7 -10.6404 -3.7643 13.2358 C.2 1 CIXR 0.8700 12 H1 -7.4115 -2.9277 12.3180 H 1 CIXR 0.4000 13 H11 -10.7776 -4.4582 16.0700 H 1 CIXR 0.0000 14 H12 -9.1194 -4.7122 16.6621 H 1 CIXR 0.0000 15 H2 -9.8167 -6.4231 14.9602 H 1 CIXR 0.0000 16 H31 -7.9254 -6.1581 13.3646 H 1 CIXR 0.0000 17 H32 -7.4473 -5.9196 15.0566 H 1 CIXR 0.0000 18 H4 -6.3334 -4.1965 13.8725 H 1 CIXR 0.0000 19 H51 -7.6561 -2.0417 14.4107 H 1 CIXR 0.0000 20 H52 -7.2696 -3.1130 15.7702 H 1 CIXR 0.0000 21 H6 -9.5637 -2.3335 15.9737 H 1 CIXR 0.0000 @BOND 1 1 8 1 2 1 12 1 3 2 10 1 4 2 11 1 5 3 11 2 6 4 6 1 7 4 11 1 8 5 6 1 9 5 10 1 10 5 13 1 11 5 14 1 12 6 7 1 13 6 15 1 14 7 8 1 15 7 16 1 16 7 17 1 17 8 9 1 18 8 18 1 19 9 10 1 20 9 19 1 21 9 20 1 22 10 21 1 @SUBSTRUCTURE 1 CIXR 1 @COMMENT COMMENT ENDO-7-HYDROXY-2,4-DIOXA-3-OXOBICYCLO(3.3.1)NONANE @MOLECULE CIYNUT 14 16 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.9480 -6.4271 11.8278 S.3 1 CHGB 0.4414 2 O1 -9.4929 -6.1403 16.2661 O.2 1 CHGB -0.5700 3 N1 -9.3417 -4.8764 11.7184 N.2 1 CHGB -0.5095 4 N2 -9.9037 -6.6364 13.4827 N.2 1 CHGB -0.5095 5 C1 -9.4120 -5.4925 13.9792 C.2 1 CHGB 0.2028 6 C2 -9.0935 -4.4950 12.9793 C.2 1 CHGB 0.2028 7 C3 -9.2231 -5.2955 15.4193 C.2 1 CHGB 0.7420 8 C3B -8.5450 -3.1719 13.2906 C.2 1 CHGB 0.7420 9 C2B -8.6746 -3.9724 15.7306 C.2 1 CHGB 0.2028 10 O1B -8.2752 -2.3271 12.4438 O.2 1 CHGB -0.5700 11 C1B -8.3561 -2.9749 14.7307 C.2 1 CHGB 0.2028 12 N1B -8.4264 -3.5910 16.9915 N.2 1 CHGB -0.5095 13 N2B -7.8644 -1.8310 15.2272 N.2 1 CHGB -0.5095 14 S1B -7.8201 -2.0403 16.8821 S.3 1 CHGB 0.4414 @BOND 1 1 3 1 2 1 4 1 3 2 7 2 4 3 6 2 5 4 5 2 6 5 6 1 7 5 7 1 8 6 8 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 11 1 13 9 12 2 14 11 13 2 15 12 14 1 16 13 14 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT TETRATHIAFULVALENE BENZO(1,2-C.4,5-C')BIS(1,2,5)THIADIAZOLE @MOLECULE CIZFIA 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.4153 -1.7576 15.1058 S.2 1 UNCH 0.3595 2 O8 -9.8820 -5.2202 15.9432 O.3 1 UNCH -0.4300 3 O12 -6.9242 -1.6317 15.2553 O.2 1 UNCH -0.5000 4 O13 -10.3666 -3.1510 16.6329 O.2 1 UNCH -0.5700 5 N6 -8.8166 -3.3886 14.9351 N.3 1 UNCH -0.4131 6 C2 -8.7666 -1.3123 13.3435 C.3 1 UNCH 0.3317 7 C3 -8.1999 -2.3266 12.3792 C.2 1 UNCH -0.2882 8 C4 -7.8591 -3.5886 12.6948 C.2 1 UNCH -0.2882 9 C5 -8.0363 -4.2403 14.0518 C.3 1 UNCH 0.4383 10 C7 -9.7047 -3.8663 15.8841 C.2 1 UNCH 0.7800 11 C9 -8.9928 -6.1204 15.2656 C.3 1 UNCH 0.2800 12 C10 -8.7021 -5.5959 13.8773 C.3 1 UNCH 0.0000 13 C11 -10.2646 -1.1175 13.1427 C.3 1 UNCH 0.0000 14 C14 -9.6678 -7.4839 15.2150 C.3 1 UNCH 0.0000 15 H2 -8.2559 -0.3555 13.1853 H 1 UNCH 0.0000 16 H3 -8.0252 -1.9732 11.3652 H 1 UNCH 0.1500 17 H4 -7.4071 -4.2069 11.9209 H 1 UNCH 0.1500 18 H5 -7.0484 -4.3762 14.5110 H 1 UNCH 0.0000 19 H9 -8.0759 -6.2038 15.8619 H 1 UNCH 0.0000 20 H101 -8.0529 -6.2841 13.3232 H 1 UNCH 0.0000 21 H102 -9.6388 -5.4884 13.3132 H 1 UNCH 0.0000 22 H111 -10.8248 -2.0437 13.3147 H 1 UNCH 0.0000 23 H112 -10.4805 -0.7824 12.1221 H 1 UNCH 0.0000 24 H113 -10.6577 -0.3616 13.8317 H 1 UNCH 0.0000 25 H141 -9.0314 -8.2250 14.7220 H 1 UNCH 0.0000 26 H142 -9.8930 -7.8355 16.2277 H 1 UNCH 0.0000 27 H143 -10.6238 -7.4302 14.6823 H 1 UNCH 0.0000 @BOND 1 1 3 2 2 1 5 1 3 1 6 1 4 2 10 1 5 2 11 1 6 4 10 2 7 5 9 1 8 5 10 am 9 6 7 1 10 6 13 1 11 6 15 1 12 7 8 2 13 7 16 1 14 8 9 1 15 8 17 1 16 9 12 1 17 9 18 1 18 11 12 1 19 11 14 1 20 11 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 14 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3,7-DIMETHYL-1-OXO-1,2-THIAZINO(2,3-C)-1',3'-PERHYDRO-OXAZI @MOLECULE CIZJAW 48 48 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 -7.7960 -3.9260 15.2621 SI 1 CIZJ 0.3870 2 SI3 -9.8403 -3.9488 13.6172 SI 1 CIZJ 0.3870 3 SI20 -7.6023 -1.5021 12.8948 SI 1 CIZJ 0.3545 4 SI40 -9.3484 -6.9412 15.1403 SI 1 CIZJ 0.3545 5 CL2 -9.4196 -1.4634 15.1529 CL 1 CIZJ -0.2900 6 CL4 -10.4211 -4.5830 16.4408 CL 1 CIZJ -0.2900 7 C2 -8.5721 -2.6186 14.1156 C.3 1 CIZJ -0.0490 8 C4 -9.3443 -5.0238 15.1085 C.3 1 CIZJ -0.0490 9 C11 -6.3091 -4.7150 14.5072 C.3 1 CIZJ -0.0805 10 C12 -7.4097 -3.3486 16.9611 C.3 1 CIZJ -0.0805 11 C21 -6.4265 -0.4200 13.8676 C.3 1 CIZJ -0.0805 12 C22 -6.6097 -2.5047 11.6750 C.3 1 CIZJ -0.0805 13 C23 -8.8187 -0.4466 11.9428 C.3 1 CIZJ -0.0805 14 C31 -9.4105 -4.7495 12.0118 C.3 1 CIZJ -0.0805 15 C32 -11.5903 -3.3951 13.5974 C.3 1 CIZJ -0.0805 16 C41 -8.2649 -7.6606 13.8036 C.3 1 CIZJ -0.0805 17 C42 -8.7061 -7.5206 16.7991 C.3 1 CIZJ -0.0805 18 C43 -11.0983 -7.5472 14.8743 C.3 1 CIZJ -0.0805 19 H1 -5.4728 -4.0101 14.4622 H 1 CIZJ 0.0000 20 H2 -5.9729 -5.5679 15.1054 H 1 CIZJ 0.0000 21 H3 -6.4917 -5.0755 13.4919 H 1 CIZJ 0.0000 22 H4 -7.0909 -4.1837 17.5935 H 1 CIZJ 0.0000 23 H5 -6.5898 -2.6228 16.9491 H 1 CIZJ 0.0000 24 H6 -8.2532 -2.8694 17.4657 H 1 CIZJ 0.0000 25 H7 -5.8274 0.1974 13.1912 H 1 CIZJ 0.0000 26 H8 -6.9648 0.2512 14.5429 H 1 CIZJ 0.0000 27 H9 -5.7403 -1.0272 14.4654 H 1 CIZJ 0.0000 28 H10 -7.2461 -3.1456 11.0612 H 1 CIZJ 0.0000 29 H11 -6.0698 -1.8378 10.9948 H 1 CIZJ 0.0000 30 H12 -5.8654 -3.1303 12.1722 H 1 CIZJ 0.0000 31 H13 -8.2946 0.1699 11.2061 H 1 CIZJ 0.0000 32 H14 -9.5412 -1.0696 11.4072 H 1 CIZJ 0.0000 33 H15 -9.3722 0.2244 12.6059 H 1 CIZJ 0.0000 34 H16 -10.0551 -5.6133 11.8208 H 1 CIZJ 0.0000 35 H17 -9.5550 -4.0556 11.1777 H 1 CIZJ 0.0000 36 H18 -8.3748 -5.0965 11.9767 H 1 CIZJ 0.0000 37 H19 -11.7638 -2.6805 12.7861 H 1 CIZJ 0.0000 38 H20 -12.2649 -4.2414 13.4305 H 1 CIZJ 0.0000 39 H21 -11.9092 -2.9101 14.5241 H 1 CIZJ 0.0000 40 H22 -8.2902 -8.7543 13.8502 H 1 CIZJ 0.0000 41 H23 -8.6030 -7.3720 12.8061 H 1 CIZJ 0.0000 42 H24 -7.2222 -7.3566 13.9170 H 1 CIZJ 0.0000 43 H25 -9.3551 -7.1943 17.6167 H 1 CIZJ 0.0000 44 H26 -8.6559 -8.6134 16.8287 H 1 CIZJ 0.0000 45 H27 -7.7003 -7.1326 16.9860 H 1 CIZJ 0.0000 46 H28 -11.1232 -8.6409 14.8436 H 1 CIZJ 0.0000 47 H29 -11.7625 -7.2211 15.6798 H 1 CIZJ 0.0000 48 H30 -11.5013 -7.1750 13.9277 H 1 CIZJ 0.0000 @BOND 1 1 10 1 2 1 9 1 3 1 8 1 4 1 7 1 5 2 15 1 6 2 14 1 7 2 8 1 8 2 7 1 9 3 13 1 10 3 12 1 11 3 11 1 12 3 7 1 13 4 18 1 14 4 17 1 15 4 16 1 16 4 8 1 17 5 7 1 18 6 8 1 19 9 21 1 20 9 20 1 21 9 19 1 22 10 24 1 23 10 23 1 24 10 22 1 25 11 27 1 26 11 26 1 27 11 25 1 28 12 30 1 29 12 29 1 30 12 28 1 31 13 33 1 32 13 32 1 33 13 31 1 34 14 36 1 35 14 35 1 36 14 34 1 37 15 39 1 38 15 38 1 39 15 37 1 40 16 42 1 41 16 41 1 42 16 40 1 43 17 45 1 44 17 44 1 45 17 43 1 46 18 48 1 47 18 47 1 48 18 46 1 @SUBSTRUCTURE 1 CIZJ 1 @COMMENT COMMENT CIS-2,4-DICHLORO-2,4-BIS(TRIMETHYLSILYL)-1,1,3,3-TETRAMETHY @MOLECULE CIZWUD 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C2 -8.9260 -4.4260 14.4977 C.2 1 CIZW 0.2820 2 C3 -7.5826 -4.7391 14.6764 C.2 1 CIZW -0.1500 3 C4 -7.1239 -5.9526 14.1729 C.2 1 CIZW -0.1500 4 C5 -8.0113 -6.8011 13.5166 C.2 1 CIZW -0.1500 5 C6 -9.3333 -6.4043 13.3860 C.2 1 CIZW 0.1600 6 C7 -11.1412 -1.7942 15.2823 C.1 1 CIZW 0.6631 7 N1 -9.8161 -5.2357 13.8605 N.2 1 CIZW -0.6200 8 N2 -9.4724 -3.1518 15.0101 N.2 1 CIZW 0.8680 9 N3 -10.7080 -2.9582 14.7976 N.2 1 CIZW -0.3130 10 N4 -11.5748 -0.7955 15.6825 N.1 1 CIZW -0.5571 11 O1 -8.6809 -2.3471 15.6200 O.3 1 CIZW -0.6330 12 H3 -6.9057 -4.0640 15.1913 H 1 CIZW 0.1500 13 H4 -6.0810 -6.2355 14.2913 H 1 CIZW 0.1500 14 H5 -7.6788 -7.7526 13.1149 H 1 CIZW 0.1500 15 H6 -10.0585 -7.0367 12.8807 H 1 CIZW 0.1500 @BOND 1 1 8 1 2 1 7 1 3 1 2 2 4 2 12 1 5 2 3 1 6 3 13 1 7 3 4 2 8 4 14 1 9 4 5 1 10 5 15 1 11 5 7 2 12 6 10 3 13 6 9 1 14 8 11 1 15 8 9 2 @SUBSTRUCTURE 1 CIZW 1 @COMMENT COMMENT 2-PYRIDINE-ONN-AZOXYCYANIDE @MOLECULE CIZYEP 29 29 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -7.3946 -1.6394 13.0681 S.3 1 UNCH -0.3310 2 C1 -10.2275 -2.4964 12.6264 C.1 1 UNCH 0.4921 3 C2 -9.4937 -3.2677 13.5893 C.2 1 UNCH 0.0366 4 C3 -8.1773 -3.0335 13.8717 C.2 1 UNCH 0.2010 5 C7 -10.2761 -4.3210 14.2856 C.2 1 UNCH 0.0284 6 C8 -10.4768 -4.2643 15.6736 C.2 1 UNCH -0.1500 7 C9 -11.2279 -5.2457 16.3233 C.2 1 UNCH -0.1500 8 C10 -11.7927 -6.2893 15.5928 C.2 1 UNCH -0.1500 9 C11 -11.6098 -6.3526 14.2126 C.2 1 UNCH -0.1500 10 C12 -10.8584 -5.3725 13.5602 C.2 1 UNCH -0.1500 11 C4 -6.4349 -2.5401 11.8278 C.3 1 UNCH 0.2300 12 C5 -7.3062 -5.2631 14.6420 C.3 1 UNCH 0.3691 13 C6 -6.3640 -3.2118 15.6033 C.3 1 UNCH 0.3691 14 N2 -7.4169 -3.8074 14.7778 N.3 1 UNCH -0.8382 15 N1 -10.8416 -1.9111 11.8325 N.1 1 UNCH -0.5571 16 H8 -10.0424 -3.4549 16.2574 H 1 UNCH 0.1500 17 H9 -11.3745 -5.1923 17.3991 H 1 UNCH 0.1500 18 H10 -12.3811 -7.0506 16.0988 H 1 UNCH 0.1500 19 H11 -12.0576 -7.1626 13.6421 H 1 UNCH 0.1500 20 H12 -10.7320 -5.4390 12.4814 H 1 UNCH 0.1500 21 H41 -7.0951 -3.1273 11.1835 H 1 UNCH 0.0000 22 H42 -5.8885 -1.8254 11.2067 H 1 UNCH 0.0000 23 H43 -5.7126 -3.2062 12.3074 H 1 UNCH 0.0000 24 H51 -7.8070 -5.6369 13.7432 H 1 UNCH 0.0000 25 H52 -6.2547 -5.5622 14.5632 H 1 UNCH 0.0000 26 H53 -7.7370 -5.7561 15.5190 H 1 UNCH 0.0000 27 H61 -6.6672 -2.2295 15.9815 H 1 UNCH 0.0000 28 H62 -6.1608 -3.8412 16.4770 H 1 UNCH 0.0000 29 H63 -5.4347 -3.1072 15.0337 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 1 11 1 3 2 3 1 4 2 15 3 5 3 4 2 6 3 5 1 7 4 14 1 8 5 6 2 9 5 10 1 10 6 7 1 11 6 16 1 12 7 8 2 13 7 17 1 14 8 9 1 15 8 18 1 16 9 10 2 17 9 19 1 18 10 20 1 19 11 21 1 20 11 22 1 21 11 23 1 22 12 14 1 23 12 24 1 24 12 25 1 25 12 26 1 26 13 14 1 27 13 27 1 28 13 28 1 29 13 29 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-DIMETHYLAMINO-3-METHYLTHIO-2-PHENYLACRYLONITRILE @MOLECULE CIZZUG 20 21 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.0608 -4.0330 14.8926 S.3 1 CIZZ -0.0800 2 C2 -8.4469 -4.1199 14.3276 C.2 1 CIZZ 0.4421 3 N3 -7.5213 -4.1684 15.2663 N.2 1 CIZZ -0.5653 4 C4 -8.1194 -4.1432 16.5143 C.2 1 CIZZ 0.0772 5 C5 -9.4901 -4.0708 16.4879 C.2 1 CIZZ 0.1200 6 N6 -10.3686 -4.0285 17.6117 N.2 1 CIZZ 0.9600 7 O7 -11.5858 -3.9567 17.4054 O.3 1 CIZZ -0.5200 8 O8 -9.8306 -4.0668 18.7266 O.2 1 CIZZ -0.5200 9 N9 -8.1431 -4.1277 12.9842 N.3 1 CIZZ -0.4241 10 C10 -9.0645 -4.1421 11.9304 C.2 1 CIZZ 0.6900 11 N11 -8.3390 -4.1875 10.7400 N.3 1 CIZZ -0.7301 12 C12 -6.9477 -3.9458 10.9857 C.3 1 CIZZ 0.3001 13 C13 -6.7942 -4.2256 12.4709 C.3 1 CIZZ 0.3001 14 O14 -10.2826 -4.1080 11.9410 O.2 1 CIZZ -0.5700 15 H4 -7.4988 -4.1795 17.4028 H 1 CIZZ 0.1500 16 H11 -8.8267 -4.0060 9.8715 H 1 CIZZ 0.3700 17 H121 -6.3280 -4.5883 10.3558 H 1 CIZZ 0.0000 18 H122 -6.7435 -2.8956 10.7533 H 1 CIZZ 0.0000 19 H131 -6.4334 -5.2454 12.6459 H 1 CIZZ 0.0000 20 H132 -6.1259 -3.5089 12.9582 H 1 CIZZ 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 9 am 5 3 4 1 6 4 5 2 7 4 15 1 8 5 6 1 9 6 7 1 10 6 8 2 11 9 10 am 12 9 13 1 13 10 11 am 14 10 14 2 15 11 12 1 16 11 16 1 17 12 13 1 18 12 17 1 19 12 18 1 20 13 19 1 21 13 20 1 @SUBSTRUCTURE 1 CIZZ 1 @COMMENT COMMENT 1-(5-NITRO-1,3-THIAZOL-2-YL)-2-IMIDAZOLIDINONE NIRIDAZOLE @MOLECULE COBKIN01 25 25 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.2733 -4.6182 13.8940 O.3 1 UNCH -0.1800 2 O2 -6.4585 -7.3650 14.7610 O.2 1 UNCH -0.5700 3 O3 -7.4828 -3.8424 14.9761 O.3 1 UNCH -0.4300 4 O4 -8.5562 -4.9409 16.6939 O.2 1 UNCH -0.5700 5 N1 -9.4870 -5.8025 13.5648 N.3 1 UNCH -0.4160 6 N2 -6.9616 -6.6126 12.6844 N.3 1 UNCH -0.8000 7 C1 -8.3809 -5.9864 14.5608 C.3 1 UNCH 0.1580 8 C2 -9.6821 -6.7681 14.6341 C.3 1 UNCH -0.0420 9 C3 -7.1884 -6.7068 14.0307 C.2 1 UNCH 0.6300 10 C4 -8.1555 -4.8887 15.5376 C.2 1 UNCH 0.7200 11 C5 -7.2469 -2.7238 15.8410 C.3 1 UNCH 0.2800 12 C6 -8.4363 -1.7822 15.8088 C.3 1 UNCH 0.0000 13 C7 -10.4889 -3.8840 12.6945 C.3 1 UNCH 0.2800 14 H1 -7.6825 -6.2273 12.0869 H 1 UNCH 0.3700 15 H2 -6.2426 -7.1979 12.2829 H 1 UNCH 0.3700 16 H3 -10.3894 -6.5264 15.4193 H 1 UNCH 0.1000 17 H4 -9.6682 -7.8121 14.3465 H 1 UNCH 0.1000 18 H5 -9.5343 -3.5639 12.2646 H 1 UNCH 0.0000 19 H6 -11.0489 -4.4858 11.9715 H 1 UNCH 0.0000 20 H7 -11.0764 -2.9947 12.9380 H 1 UNCH 0.0000 21 H8 -7.0184 -3.0483 16.8626 H 1 UNCH 0.0000 22 H9 -6.3589 -2.2076 15.4619 H 1 UNCH 0.0000 23 H10 -8.6500 -1.4681 14.7818 H 1 UNCH 0.0000 24 H11 -8.2447 -0.8940 16.4174 H 1 UNCH 0.0000 25 H12 -9.3384 -2.2755 16.1843 H 1 UNCH 0.0000 @BOND 1 1 5 1 2 1 13 1 3 2 9 2 4 3 10 1 5 3 11 1 6 4 10 2 7 5 7 1 8 5 8 1 9 6 9 am 10 6 14 1 11 6 15 1 12 7 8 1 13 7 9 1 14 7 10 1 15 8 16 1 16 8 17 1 17 11 12 1 18 11 21 1 19 11 22 1 20 12 23 1 21 12 24 1 22 12 25 1 23 13 18 1 24 13 19 1 25 13 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-CARBAMOYL-2-ETHOXYCARBONYL-1-METHOXY-AZIRIDINE (ALPHA ISO @MOLECULE COCXUN 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.8396 -3.3864 13.4172 C.2 1 COCX 0.3494 2 C2 -8.4824 -3.8075 12.9716 C.2 1 COCX -0.1356 3 C3 -7.6460 -4.4968 13.7505 C.2 1 COCX -0.1356 4 C4 -7.9904 -4.9102 15.1391 C.2 1 COCX 0.3494 5 C5 -9.7420 -4.8589 16.9207 C.2 1 COCX -0.1500 6 C6 -11.0007 -4.4960 17.4018 C.2 1 COCX -0.1500 7 C7 -11.8722 -3.7778 16.5903 C.2 1 COCX -0.1500 8 C8 -11.4852 -3.4224 15.2975 C.2 1 COCX -0.1500 9 C9 -10.2191 -3.7833 14.8035 C.2 1 COCX 0.0862 10 C10 -9.3428 -4.5055 15.6196 C.2 1 COCX 0.0862 11 C11 -10.3891 -2.3448 11.4622 C.1 1 COCX 0.6631 12 C12 -6.0041 -5.9583 15.5454 C.1 1 COCX 0.6631 13 N1 -10.0984 -2.0343 10.3846 N.1 1 COCX -0.5571 14 N2 -10.6956 -2.7173 12.7090 N.2 1 COCX -0.5560 15 N3 -4.9526 -6.2748 15.1763 N.1 1 COCX -0.5571 16 N4 -7.2229 -5.5790 15.9427 N.2 1 COCX -0.5560 17 H2 -8.1641 -3.5398 11.9687 H 1 COCX 0.1500 18 H3 -6.6708 -4.7703 13.3592 H 1 COCX 0.1500 19 H5 -9.0778 -5.4209 17.5750 H 1 COCX 0.1500 20 H6 -11.2988 -4.7749 18.4102 H 1 COCX 0.1500 21 H7 -12.8543 -3.4932 16.9618 H 1 COCX 0.1500 22 H8 -12.1850 -2.8603 14.6816 H 1 COCX 0.1500 @BOND 1 1 14 2 2 1 9 1 3 1 2 1 4 2 17 1 5 2 3 2 6 3 18 1 7 3 4 1 8 4 16 2 9 4 10 1 10 5 19 1 11 5 10 1 12 5 6 2 13 6 20 1 14 6 7 1 15 7 21 1 16 7 8 2 17 8 22 1 18 8 9 1 19 9 10 2 20 11 14 1 21 11 13 3 22 12 16 1 23 12 15 3 @SUBSTRUCTURE 1 COCX 1 @COMMENT COMMENT N,N'-DICYANO-1,4-NAPHTHOQUINONE-DI-IMINE TETRATHIAFULVALENE @MOLECULE COGDEH 23 26 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.8470 -5.9114 17.7786 N.2 1 COGD -0.3381 2 N2 -8.8310 -6.1660 18.6722 N.2 1 COGD 0.0000 3 N3 -7.6633 -5.7390 18.2096 N.2 1 COGD -0.4180 4 N4 -7.9344 -5.2077 17.0121 N.3 1 COGD 0.7716 5 N5 -6.9825 -4.6603 16.2223 N.2 1 COGD -0.6520 6 N6 -9.8253 -4.8474 15.5837 N.2 1 COGD -0.5760 7 C1 -9.2901 -5.3148 16.7444 C.2 1 COGD 0.3125 8 C2 -7.4796 -4.2082 15.1072 C.2 1 COGD 0.4356 9 C3 -8.9721 -4.3017 14.7621 C.2 1 COGD 0.3638 10 C4 -6.5856 -3.5736 14.1160 C.2 1 COGD -0.1356 11 C5 -7.0602 -3.0982 12.9606 C.2 1 COGD -0.1784 12 C6 -8.4769 -3.1719 12.6020 C.2 1 COGD 0.0284 13 C7 -9.4192 -3.7515 13.4617 C.2 1 COGD 0.0862 14 C8 -8.9081 -2.6537 11.3737 C.2 1 COGD -0.1500 15 C9 -10.2565 -2.7142 11.0124 C.2 1 COGD -0.1500 16 C10 -11.1868 -3.2923 11.8733 C.2 1 COGD -0.1500 17 C11 -10.7714 -3.8118 13.0987 C.2 1 COGD -0.1500 18 H4 -5.5329 -3.5131 14.3707 H 1 COGD 0.1500 19 H5 -6.3790 -2.6363 12.2504 H 1 COGD 0.1500 20 H8 -8.2021 -2.1969 10.6829 H 1 COGD 0.1500 21 H9 -10.5814 -2.3091 10.0564 H 1 COGD 0.1500 22 H10 -12.2363 -3.3389 11.5911 H 1 COGD 0.1500 23 H11 -11.5071 -4.2611 13.7632 H 1 COGD 0.1500 @BOND 1 1 7 2 2 1 2 1 3 2 3 2 4 3 4 1 5 4 7 am 6 4 5 1 7 5 8 2 8 6 9 2 9 6 7 am 10 8 10 1 11 8 9 1 12 9 13 1 13 10 18 1 14 10 11 2 15 11 19 1 16 11 12 1 17 12 14 1 18 12 13 2 19 13 17 1 20 14 20 1 21 14 15 2 22 15 21 1 23 15 16 1 24 16 22 1 25 16 17 2 26 17 23 1 @SUBSTRUCTURE 1 COGD 1 @COMMENT COMMENT NAPHTHO(L,2-E)TETRAZOLO(L,5-B)-AS-TRIAZINE @MOLECULE COGYAY 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -7.5022 -1.0292 11.6230 CL 1 COGH -0.1230 2 N1 -10.0706 -3.6881 12.7757 N.2 1 COGH -0.7068 3 N2 -8.9954 -3.8133 13.6091 N.3 1 COGH 0.8590 4 N3 -7.9605 -2.9597 13.3761 N.2 1 COGH -0.7068 5 C4 -8.4106 -2.2584 12.3376 C.2 1 COGH 0.4118 6 C5 -9.6843 -2.6945 11.9713 C.2 1 COGH 0.1388 7 C6 -8.9595 -4.7739 14.6534 C.2 1 COGH -0.0230 8 C7 -7.8341 -4.8669 15.4852 C.2 1 COGH -0.1500 9 C8 -7.8030 -5.8134 16.5114 C.2 1 COGH -0.1500 10 C9 -8.8887 -6.6661 16.7104 C.2 1 COGH -0.1500 11 C10 -10.0097 -6.5767 15.8852 C.2 1 COGH -0.1500 12 C11 -10.0492 -5.6331 14.8566 C.2 1 COGH -0.1500 13 H1 -10.3345 -2.3490 11.1805 H 1 COGH 0.1500 14 H2 -6.9762 -4.2113 15.3474 H 1 COGH 0.1500 15 H3 -6.9305 -5.8853 17.1563 H 1 COGH 0.1500 16 H4 -8.8611 -7.4019 17.5104 H 1 COGH 0.1500 17 H5 -10.8545 -7.2428 16.0427 H 1 COGH 0.1500 18 H6 -10.9334 -5.5800 14.2242 H 1 COGH 0.1500 @BOND 1 1 5 1 2 2 3 1 3 2 6 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 13 1 9 7 8 2 10 7 12 1 11 8 9 1 12 8 14 1 13 9 10 2 14 9 15 1 15 10 11 1 16 10 16 1 17 11 12 2 18 11 17 1 19 12 18 1 @SUBSTRUCTURE 1 COGH 1 @COMMENT COMMENT 2-PHENYL-4-CHLORO-1,2,3-TRIAZOLE @MOLECULE COHKOZ 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.2992 -2.2928 14.0617 S.3 1 UNCH 0.1807 2 O9 -10.6583 -4.0781 15.9912 O.3 1 UNCH -0.4300 3 N2 -8.1078 -2.1634 12.8931 N.2 1 UNCH -0.5095 4 N4 -7.9944 -4.4165 13.6068 N.2 1 UNCH -0.5653 5 N7 -5.6033 -3.7707 11.1208 N.1 1 UNCH -0.5571 6 N11 -9.4309 -6.0008 15.5360 N.2 1 UNCH -0.8500 7 C3 -7.5452 -3.3714 12.8033 C.2 1 UNCH 0.5350 8 C5 -8.9751 -3.9464 14.3588 C.2 1 UNCH 0.2931 9 C6 -6.4722 -3.5858 11.8714 C.1 1 UNCH 0.5381 10 C8 -9.6871 -4.7517 15.3223 C.2 1 UNCH 0.6850 11 C10 -11.3924 -4.8369 16.9586 C.3 1 UNCH 0.2800 12 H11 -8.6595 -6.2799 14.9115 H 1 UNCH 0.4000 13 H101 -12.1328 -4.1731 17.4138 H 1 UNCH 0.0000 14 H102 -11.9217 -5.6644 16.4761 H 1 UNCH 0.0000 15 H103 -10.7260 -5.2018 17.7463 H 1 UNCH 0.0000 @BOND 1 1 3 1 2 1 8 1 3 2 10 1 4 2 11 1 5 3 7 2 6 4 7 am 7 4 8 2 8 5 9 3 9 6 10 2 10 6 12 1 11 7 9 1 12 8 10 1 13 11 13 1 14 11 14 1 15 11 15 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT METHYL 3-CYANO-1,2,4-THIADIAZOLE-5-CARBOXIMIDATE @MOLECULE COJFIQ 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.8081 -5.5748 13.6429 N.2 1 COJF -0.1790 2 C2 -7.6263 -6.0940 14.0128 C.2 1 COJF 0.5210 3 N3 -6.7090 -5.4675 14.7809 N.2 1 COJF -0.5790 4 C4 -7.1238 -4.2140 15.1317 C.2 1 COJF 0.6190 5 C5 -8.3326 -3.6245 14.7774 C.2 1 COJF 0.3090 6 C6 -9.2558 -4.3477 13.9913 C.2 1 COJF 0.5020 7 N6 -10.4844 -3.9580 13.4726 N.3 1 COJF -0.8382 8 N7 -8.2996 -2.3641 15.3687 N.2 1 COJF -0.7000 9 C8 -7.1435 -2.1887 16.0331 C.2 1 COJF 0.6500 10 N9 -6.4382 -3.3124 15.8866 N.3 1 COJF -0.7000 11 C10 -11.6397 -4.7211 13.9795 C.3 1 COJF 0.3691 12 C11 -10.7542 -2.5226 13.3282 C.3 1 COJF 0.3691 13 H1 -9.4065 -6.1141 13.0153 H 1 COJF 0.4570 14 H7 -9.0291 -1.6527 15.3375 H 1 COJF 0.4500 15 H8 -6.8453 -1.3027 16.5857 H 1 COJF 0.1500 16 H9 -5.5138 -3.4808 16.2811 H 1 COJF 0.4500 17 H10 -11.8105 -4.5057 15.0403 H 1 COJF 0.0000 18 H11 -12.5443 -4.4548 13.4221 H 1 COJF 0.0000 19 H12 -11.4915 -5.7994 13.8580 H 1 COJF 0.0000 20 H13 -9.9064 -2.0067 12.8642 H 1 COJF 0.0000 21 H14 -11.6201 -2.3695 12.6748 H 1 COJF 0.0000 22 H15 -10.9742 -2.0614 14.2968 H 1 COJF 0.0000 23 H2 -7.3865 -7.0932 13.6538 H 1 COJF 0.1500 @BOND 1 1 13 1 2 1 6 2 3 1 2 am 4 2 23 1 5 2 3 2 6 3 4 1 7 4 10 1 8 4 5 2 9 5 8 1 10 5 6 1 11 6 7 am 12 7 12 1 13 7 11 1 14 8 14 1 15 8 9 2 16 9 15 1 17 9 10 am 18 10 16 1 19 11 19 1 20 11 18 1 21 11 17 1 22 12 22 1 23 12 21 1 24 12 20 1 @SUBSTRUCTURE 1 COJF 1 @COMMENT COMMENT N-6-,N-6--DIMETHYLADENINE DIHYDROCHLORIDE @MOLECULE COKDEL 25 24 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.4142 -2.5749 12.8727 S.2 1 COKD 0.3585 2 O1 -8.0402 -2.5799 12.2715 O.2 1 COKD -0.5000 3 O2 -9.4315 -3.6972 14.0286 O.3 1 COKD -0.3320 4 C1 -10.4886 -3.5430 11.7847 C.3 1 COKD 0.1935 5 C2 -8.5569 -3.4558 15.1377 C.3 1 COKD 0.4800 6 C3 -9.3302 -2.7803 16.2046 C.1 1 COKD -0.2000 7 C4 -9.9596 -2.2226 17.0626 C.1 1 COKD -0.1770 8 C5 -7.9479 -4.8170 15.6045 C.3 1 COKD 0.0000 9 C6 -7.1461 -5.4355 14.4379 C.3 1 COKD 0.0000 10 C7 -6.9829 -4.6075 16.7881 C.3 1 COKD 0.0000 11 C8 -9.0389 -5.8266 16.0148 C.3 1 COKD 0.0000 12 H2 -7.7237 -2.7996 14.8469 H 1 COKD 0.0000 13 H4 -10.5180 -1.7284 17.8241 H 1 COKD 0.1770 14 H11 -11.4662 -3.6650 12.2571 H 1 COKD 0.0000 15 H12 -10.6051 -3.0061 10.8405 H 1 COKD 0.0000 16 H13 -10.0394 -4.5211 11.5956 H 1 COKD 0.0000 17 H61 -6.6619 -6.3706 14.7421 H 1 COKD 0.0000 18 H62 -7.7894 -5.6648 13.5813 H 1 COKD 0.0000 19 H63 -6.3610 -4.7525 14.0943 H 1 COKD 0.0000 20 H71 -7.5046 -4.2422 17.6789 H 1 COKD 0.0000 21 H72 -6.4890 -5.5461 17.0649 H 1 COKD 0.0000 22 H73 -6.2002 -3.8836 16.5351 H 1 COKD 0.0000 23 H81 -9.7368 -6.0217 15.1933 H 1 COKD 0.0000 24 H82 -8.5954 -6.7870 16.3026 H 1 COKD 0.0000 25 H83 -9.6197 -5.4689 16.8714 H 1 COKD 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 4 15 1 7 4 16 1 8 5 6 1 9 5 8 1 10 5 12 1 11 6 7 3 12 7 13 1 13 8 9 1 14 8 10 1 15 8 11 1 16 9 17 1 17 9 18 1 18 9 19 1 19 10 20 1 20 10 21 1 21 10 22 1 22 11 23 1 23 11 24 1 24 11 25 1 @SUBSTRUCTURE 1 COKD 1 @COMMENT COMMENT (3RS)-4,4-DIMETHYL-PENT-1-YN-3-YL-(SR)-METHANESULFINATE @MOLECULE COKROJ 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 H1 -11.7755 -6.9576 14.0971 H 1 CHGB 0.1500 2 H2 -10.0564 -7.5763 10.7657 H 1 CHGB 0.0000 3 H3 -9.5396 -8.9517 11.7613 H 1 CHGB 0.0000 4 H4 -11.2448 -8.4728 11.7259 H 1 CHGB 0.0000 5 H5 -6.8322 -3.7730 15.0166 H 1 CHGB 0.1500 6 H6 -6.1318 -1.8760 13.5944 H 1 CHGB 0.1500 7 H7 -9.9046 0.0674 14.3418 H 1 CHGB 0.1500 8 H8 -10.5932 -1.8368 15.7655 H 1 CHGB 0.1500 9 H9 -6.5644 0.4208 12.9832 H 1 CHGB 0.4000 10 H10 -8.0357 1.1907 13.2876 H 1 CHGB 0.4000 11 O1 -8.7343 -6.6509 12.9391 O.3 1 CHGB -0.0191 12 N1 -8.6709 -5.8276 14.0458 N.2 1 CHGB -0.4097 13 C1 -9.8803 -5.8711 14.6169 C.2 1 CHGB -0.0172 14 C2 -10.7441 -6.7224 13.8853 C.2 1 CHGB -0.1500 15 C3 -9.9786 -7.1860 12.8464 C.2 1 CHGB -0.0400 16 C4 -10.2180 -8.0942 11.7161 C.3 1 CHGB 0.1800 17 N2 -10.2726 -5.1939 15.7479 N.3 1 CHGB -0.2341 18 C5 -8.7456 -2.9055 15.4818 C.2 1 CHGB -0.0090 19 C6 -7.4876 -2.9166 14.8831 C.2 1 CHGB -0.1500 20 C7 -7.0973 -1.8359 14.0881 C.2 1 CHGB -0.1500 21 C8 -7.9310 -0.7216 13.9383 C.2 1 CHGB 0.1000 22 C9 -9.2112 -0.7513 14.5038 C.2 1 CHGB -0.1500 23 C10 -9.6138 -1.8288 15.2969 C.2 1 CHGB -0.1500 24 N3 -7.5705 0.3178 13.0638 N.3 1 CHGB -0.9000 25 O2 -9.9077 -3.5366 17.6514 O.2 1 CHGB -0.6500 26 O3 -7.9901 -4.8830 16.9665 O.2 1 CHGB -0.6500 27 S1 -9.2582 -4.2738 16.5615 S.1 1 CHGB 0.8491 @BOND 1 1 14 1 2 2 16 1 3 3 16 1 4 4 16 1 5 5 19 1 6 6 20 1 7 7 22 1 8 8 23 1 9 9 24 1 10 10 24 1 11 11 15 1 12 11 12 1 13 12 13 2 14 13 17 am 15 13 14 1 16 14 15 2 17 15 16 1 18 17 27 1 19 18 27 1 20 18 23 1 21 18 19 2 22 19 20 1 23 20 21 2 24 21 24 1 25 21 22 1 26 22 23 2 27 25 27 2 28 26 27 2 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT SODIUM 4-AMINO-N-(5-METHYL-3-ISOXAZOLYL)-BENZENESULFONAMIDE @MOLECULE COLZUY 44 46 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -10.1443 -5.9215 13.9723 P 1 COLZ 0.0551 2 C1 -7.4708 -6.3066 15.5891 C.3 1 COLZ 0.0000 3 C2 -7.4608 -6.3720 14.0562 C.3 1 COLZ 0.2700 4 N1 -8.5694 -5.6359 13.4687 N.3 1 COLZ -0.6510 5 C3 -8.2971 -4.9471 12.2099 C.3 1 COLZ 0.2700 6 C4 -7.3664 -3.6979 12.2907 C.3 1 COLZ 0.2700 7 N2 -9.9927 -5.9932 15.6572 N.3 1 COLZ -0.6510 8 C5 -8.8219 -6.6832 16.2085 C.3 1 COLZ 0.2700 9 C6 -10.3750 -7.6834 13.5363 C.3 1 COLZ 0.1669 10 N2B -7.7757 -2.4998 13.0527 N.3 1 COLZ -0.6510 11 C4B -10.4020 -4.7952 16.4191 C.3 1 COLZ 0.2700 12 P1B -7.6241 -2.5715 14.7376 P 1 COLZ 0.0551 13 C5B -8.9465 -1.8098 12.5014 C.3 1 COLZ 0.2700 14 C3B -9.4713 -3.5459 16.5000 C.3 1 COLZ 0.2700 15 N1B -9.1990 -2.8571 15.2412 N.3 1 COLZ -0.6510 16 C6B -7.3934 -0.8097 15.1736 C.3 1 COLZ 0.1669 17 C1B -10.2976 -2.1864 13.1208 C.3 1 COLZ 0.0000 18 C2B -10.3076 -2.1210 14.6537 C.3 1 COLZ 0.2700 19 H1 -6.7033 -6.9890 15.9748 H 1 COLZ 0.0000 20 H2 -7.1744 -5.3082 15.9199 H 1 COLZ 0.0000 21 H3 -6.4939 -5.9797 13.7202 H 1 COLZ 0.0000 22 H4 -7.4811 -7.4187 13.7277 H 1 COLZ 0.0000 23 H5 -7.8412 -5.6635 11.5124 H 1 COLZ 0.0000 24 H6 -9.2249 -4.6379 11.7116 H 1 COLZ 0.0000 25 H7 -6.3723 -4.0174 12.6328 H 1 COLZ 0.0000 26 H8 -7.1849 -3.3758 11.2553 H 1 COLZ 0.0000 27 H9 -8.9655 -7.7647 16.0832 H 1 COLZ 0.0000 28 H10 -8.7660 -6.5437 17.2960 H 1 COLZ 0.0000 29 H11 -9.6048 -8.3476 13.9362 H 1 COLZ 0.0000 30 H12 -11.3416 -8.0375 13.9085 H 1 COLZ 0.0000 31 H13 -10.3806 -7.8022 12.4480 H 1 COLZ 0.0000 32 H14 -11.3961 -4.4757 16.0770 H 1 COLZ 0.0000 33 H15 -10.5835 -5.1173 17.4545 H 1 COLZ 0.0000 34 H16 -8.8029 -0.7283 12.6267 H 1 COLZ 0.0000 35 H17 -9.0024 -1.9493 11.4139 H 1 COLZ 0.0000 36 H18 -9.9272 -2.8295 17.1974 H 1 COLZ 0.0000 37 H19 -8.5435 -3.8551 16.9983 H 1 COLZ 0.0000 38 H20 -8.1635 -0.1454 14.7737 H 1 COLZ 0.0000 39 H21 -7.3878 -0.6908 16.2618 H 1 COLZ 0.0000 40 H22 -6.4268 -0.4555 14.8014 H 1 COLZ 0.0000 41 H23 -11.0650 -1.5040 12.7351 H 1 COLZ 0.0000 42 H24 -10.5940 -3.1848 12.7900 H 1 COLZ 0.0000 43 H25 -11.2745 -2.5134 14.9897 H 1 COLZ 0.0000 44 H26 -10.2873 -1.0743 14.9821 H 1 COLZ 0.0000 @BOND 1 1 9 1 2 1 7 1 3 1 4 1 4 2 20 1 5 2 19 1 6 2 8 1 7 2 3 1 8 3 22 1 9 3 21 1 10 3 4 1 11 4 5 1 12 5 24 1 13 5 23 1 14 5 6 1 15 6 26 1 16 6 25 1 17 6 10 1 18 7 11 1 19 7 8 1 20 8 28 1 21 8 27 1 22 9 31 1 23 9 30 1 24 9 29 1 25 10 13 1 26 10 12 1 27 11 33 1 28 11 32 1 29 11 14 1 30 12 16 1 31 12 15 1 32 13 35 1 33 13 34 1 34 13 17 1 35 14 37 1 36 14 36 1 37 14 15 1 38 15 18 1 39 16 40 1 40 16 39 1 41 16 38 1 42 17 42 1 43 17 41 1 44 17 18 1 45 18 44 1 46 18 43 1 @SUBSTRUCTURE 1 COLZ 1 @COMMENT COMMENT N-1-,N-11-.N-4-,N-8--BIS(MU-2--METHYLPHOSPHINO)-1,4,8,11-TE @MOLECULE COMDIR 23 25 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 -6.0409 -6.1219 12.2892 BR 1 UNCH -0.1100 2 BR2 -8.6569 -1.8387 15.5228 BR 1 UNCH -0.2300 3 O1 -9.5091 -2.3850 12.4427 O.2 1 UNCH -0.5700 4 O2 -7.5248 -6.7012 14.9028 O.2 1 UNCH -0.5700 5 C1 -8.9646 -3.2321 13.1503 C.2 1 UNCH 0.4946 6 C2 -7.8898 -4.0407 12.5510 C.2 1 UNCH -0.1356 7 C3 -7.3788 -5.1245 13.1394 C.2 1 UNCH 0.1244 8 C4 -7.8684 -5.6031 14.4632 C.2 1 UNCH 0.4946 9 C5 -8.7664 -4.7135 15.2900 C.3 1 UNCH 0.0610 10 C6 -9.3283 -3.4481 14.6041 C.3 1 UNCH 0.2910 11 C7 -10.8585 -3.5792 14.8192 C.3 1 UNCH 0.1382 12 C8 -11.3516 -4.7339 13.9676 C.2 1 UNCH -0.2882 13 C9 -10.8542 -5.8586 14.5015 C.2 1 UNCH -0.2882 14 C10 -10.0570 -5.4610 15.7248 C.3 1 UNCH 0.1382 15 C11 -10.9266 -4.2851 16.1828 C.3 1 UNCH 0.0000 16 H2 -7.5583 -3.7103 11.5717 H 1 UNCH 0.1500 17 H7 -11.4586 -2.6707 14.7439 H 1 UNCH 0.0000 18 H10 -9.9290 -6.2539 16.4634 H 1 UNCH 0.0000 19 H5 -8.1923 -4.4555 16.1903 H 1 UNCH 0.0000 20 H8 -11.9548 -4.6467 13.0746 H 1 UNCH 0.1500 21 H9 -10.9812 -6.8667 14.1318 H 1 UNCH 0.1500 22 H11 -11.9444 -4.5796 16.4714 H 1 UNCH 0.0000 23 H11_ -10.4845 -3.7144 17.0059 H 1 UNCH 0.0000 @BOND 1 1 7 1 2 2 10 1 3 3 5 2 4 4 8 2 5 5 6 1 6 5 10 1 7 6 7 2 8 6 16 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 14 1 13 9 19 1 14 10 11 1 15 11 12 1 16 11 15 1 17 11 17 1 18 12 13 2 19 12 20 1 20 13 14 1 21 13 21 1 22 14 15 1 23 14 18 1 24 15 22 1 25 15 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,5-DIBROMOTRICYCLO(6.2.1.0-2,7-)UNDECA-4,9-DIENE-3,6-DIONE @MOLECULE COMKAQ 17 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -10.3319 -4.6906 13.6369 C.2 1 UNCH 0.6670 2 O1 -11.3782 -5.1670 14.0503 O.2 1 UNCH -0.5700 3 O2 -10.2486 -3.4430 13.0837 O.3 1 UNCH -0.4300 4 C2 -8.9346 -3.2196 12.5427 C.3 1 UNCH 0.2800 5 C3 -7.9734 -4.2387 13.1302 C.3 1 UNCH 0.0000 6 C4 -7.5239 -4.0323 14.5960 C.3 1 UNCH 0.0000 7 C5 -8.0954 -5.4316 14.9192 C.3 1 UNCH 0.1810 8 C6 -8.9317 -5.3308 13.6268 C.3 1 UNCH 0.0530 9 C7 -8.8105 -5.5422 16.1697 C.1 1 UNCH 0.3761 10 N1 -9.3517 -5.6261 17.1916 N.1 1 UNCH -0.5571 11 H1 -9.0035 -3.3229 11.4545 H 1 UNCH 0.0000 12 H2 -8.6267 -2.1947 12.7716 H 1 UNCH 0.0000 13 H3 -7.1775 -4.5826 12.4619 H 1 UNCH 0.0000 14 H4 -6.4432 -3.9321 14.7367 H 1 UNCH 0.0000 15 H5 -8.0185 -3.1973 15.1074 H 1 UNCH 0.0000 16 H6 -7.3232 -6.2091 14.8292 H 1 UNCH 0.0000 17 H7 -8.9171 -6.2461 13.0229 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 8 1 4 3 4 1 5 4 5 1 6 4 11 1 7 4 12 1 8 5 6 1 9 5 8 1 10 5 13 1 11 6 7 1 12 6 14 1 13 6 15 1 14 7 8 1 15 7 9 1 16 7 16 1 17 8 17 1 18 9 10 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (1SR,5SR,6SR)-4-OXO-3-OXABICYCLO(3.2.0)HEPTANE-6-CARBONITRI @MOLECULE COMWOQ 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -10.0346 -5.7925 13.8515 N.3 1 COMW 0.0332 2 C2 -10.8888 -5.1048 14.6725 C.2 1 COMW -0.3016 3 C3 -10.2710 -3.9263 15.0508 C.2 1 COMW -0.0860 4 C4 -7.9037 -3.0036 14.4163 C.2 1 COMW -0.1500 5 C5 -6.7548 -3.3024 13.6752 C.2 1 COMW -0.1500 6 C6 -6.6691 -4.4857 12.9465 C.2 1 COMW -0.1500 7 C7 -7.7242 -5.4025 12.9360 C.2 1 COMW -0.1500 8 C8 -8.8661 -5.0877 13.6829 C.2 1 COMW -0.1516 9 C9 -8.9844 -3.9105 14.4242 C.2 1 COMW 0.0000 10 C10 -10.8629 -2.9281 15.9224 C.2 1 COMW 0.5960 11 O11 -10.3120 -1.8834 16.2562 O.2 1 COMW -0.5700 12 H12 -10.2263 -6.6893 13.4259 H 1 COMW 0.2700 13 H13 -11.8607 -5.5138 14.9155 H 1 COMW 0.1500 14 H14 -7.9614 -2.0770 14.9823 H 1 COMW 0.1500 15 H15 -5.9239 -2.6013 13.6713 H 1 COMW 0.1500 16 H16 -5.7678 -4.7001 12.3767 H 1 COMW 0.1500 17 H17 -7.6526 -6.3233 12.3665 H 1 COMW 0.1500 18 H18 -11.8772 -3.1647 16.2863 H 1 COMW 0.0600 @BOND 1 1 12 1 2 1 8 1 3 1 2 1 4 2 13 1 5 2 3 2 6 3 10 1 7 3 9 1 8 4 14 1 9 4 9 1 10 4 5 2 11 5 15 1 12 5 6 1 13 6 16 1 14 6 7 2 15 7 17 1 16 7 8 1 17 8 9 2 18 10 18 1 19 10 11 2 @SUBSTRUCTURE 1 COMW 1 @COMMENT COMMENT 1H-INDOLE-3-CARBOXALDEHYDE @MOLECULE COMWUW 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.8331 -2.3825 13.3404 N.3 1 COMW 0.0332 2 N11 -9.0178 -5.0036 16.8355 N.3 1 COMW -0.8100 3 C2 -8.2891 -2.3282 14.6296 C.2 1 COMW -0.3016 4 C3 -8.9785 -3.4975 14.8993 C.2 1 COMW -0.1810 5 C4 -9.4391 -5.5512 13.3413 C.2 1 COMW -0.1500 6 C5 -9.2163 -6.0436 12.0504 C.2 1 COMW -0.1500 7 C6 -8.5004 -5.2945 11.1200 C.2 1 COMW -0.1500 8 C7 -7.9852 -4.0375 11.4507 C.2 1 COMW -0.1500 9 C8 -8.2175 -3.5613 12.7469 C.2 1 COMW -0.1516 10 C9 -8.9338 -4.2847 13.7008 C.2 1 COMW 0.0000 11 C10 -9.6640 -3.8507 16.1856 C.3 1 COMW 0.4510 12 C12 -9.8527 -5.4842 17.9367 C.3 1 COMW 0.2700 13 C13 -7.6825 -4.6676 17.3346 C.3 1 COMW 0.2700 14 H14 -7.2948 -1.6616 12.8812 H 1 COMW 0.2700 15 H15 -8.0861 -1.4652 15.2491 H 1 COMW 0.1500 16 H16 -9.9881 -6.1444 14.0669 H 1 COMW 0.1500 17 H17 -9.6034 -7.0216 11.7768 H 1 COMW 0.1500 18 H18 -8.3359 -5.6941 10.1221 H 1 COMW 0.1500 19 H19 -7.4249 -3.4582 10.7246 H 1 COMW 0.1500 20 H20 -10.7060 -4.0962 15.9402 H 1 COMW 0.0000 21 H21 -9.6936 -2.9827 16.8574 H 1 COMW 0.0000 22 H22 -7.0031 -4.4026 16.5180 H 1 COMW 0.0000 23 H23 -7.2312 -5.5343 17.8316 H 1 COMW 0.0000 24 H24 -7.7052 -3.8381 18.0508 H 1 COMW 0.0000 25 H25 -9.4043 -6.3684 18.4036 H 1 COMW 0.0000 26 H26 -10.8371 -5.7940 17.5682 H 1 COMW 0.0000 27 H27 -9.9977 -4.7214 18.7104 H 1 COMW 0.0000 @BOND 1 1 14 1 2 1 9 1 3 1 3 1 4 2 13 1 5 2 12 1 6 2 11 1 7 3 15 1 8 3 4 2 9 4 11 1 10 4 10 1 11 5 16 1 12 5 10 1 13 5 6 2 14 6 17 1 15 6 7 1 16 7 18 1 17 7 8 2 18 8 19 1 19 8 9 1 20 9 10 2 21 11 21 1 22 11 20 1 23 12 27 1 24 12 26 1 25 12 25 1 26 13 24 1 27 13 23 1 28 13 22 1 @SUBSTRUCTURE 1 COMW 1 @COMMENT COMMENT N,N-DIMETHYL-1H-INDOLE-3-METHANAMINE GRAMINE @MOLECULE CONBAI 36 38 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.1263 -5.5427 13.4816 N.3 1 UNCH -0.5851 2 C1 -9.3048 -5.1890 12.0779 C.3 1 UNCH 0.3001 3 C2 -10.2758 -5.8984 14.1778 C.2 1 UNCH 0.6900 4 O2 -11.3852 -5.7905 13.6544 O.2 1 UNCH -0.5700 5 N3 -10.1074 -6.3797 15.4740 N.3 1 UNCH -0.4201 6 C3 -11.3093 -6.7935 16.1817 C.3 1 UNCH 0.3001 7 C4 -8.8949 -6.5978 16.1477 C.2 1 UNCH 0.5770 8 O4 -8.8596 -7.2199 17.2185 O.2 1 UNCH -0.5700 9 C5 -7.6225 -6.0469 15.4698 C.3 1 UNCH 0.3510 10 F5 -6.5841 -6.8843 15.7509 F 1 UNCH -0.2980 11 C6 -7.7441 -5.7516 13.9642 C.3 1 UNCH 0.2250 12 N1_ -7.2131 -3.2582 13.4985 N.3 1 UNCH -0.5851 13 C1_ -6.4012 -2.9135 12.3393 C.3 1 UNCH 0.3001 14 C2_ -8.1407 -2.3229 13.9354 C.2 1 UNCH 0.6900 15 O2_ -8.3195 -1.2705 13.3219 O.2 1 UNCH -0.5700 16 N3_ -8.8486 -2.6362 15.0931 N.3 1 UNCH -0.4201 17 C3_ -9.9281 -1.7340 15.4597 C.3 1 UNCH 0.3001 18 C4_ -8.5031 -3.6119 16.0378 C.2 1 UNCH 0.5770 19 O4_ -9.1339 -3.7327 17.0970 O.2 1 UNCH -0.5700 20 C5_ -7.3052 -4.5290 15.6877 C.3 1 UNCH 0.3510 21 F5_ -6.3029 -4.2661 16.5680 F 1 UNCH -0.2980 22 C6_ -6.8693 -4.4961 14.2193 C.3 1 UNCH 0.2250 23 H11 -9.8925 -4.2683 12.0151 H 1 UNCH 0.0000 24 H12 -9.8445 -5.9929 11.5672 H 1 UNCH 0.0000 25 H13 -8.3388 -5.0445 11.5883 H 1 UNCH 0.0000 26 H31 -11.4450 -7.8686 16.0266 H 1 UNCH 0.0000 27 H32 -12.1967 -6.2672 15.8188 H 1 UNCH 0.0000 28 H33 -11.2119 -6.6005 17.2548 H 1 UNCH 0.0000 29 H6 -7.2418 -6.5033 13.3422 H 1 UNCH 0.0000 30 H14 -5.5965 -2.2480 12.6647 H 1 UNCH 0.0000 31 H15 -7.0071 -2.4036 11.5845 H 1 UNCH 0.0000 32 H16 -5.9773 -3.8199 11.8978 H 1 UNCH 0.0000 33 H34 -10.3728 -1.2652 14.5769 H 1 UNCH 0.0000 34 H35 -9.5204 -0.9551 16.1119 H 1 UNCH 0.0000 35 H36 -10.7155 -2.2705 15.9979 H 1 UNCH 0.0000 36 H6_ -5.7955 -4.7142 14.1218 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 am 3 1 11 1 4 2 23 1 5 2 24 1 6 2 25 1 7 3 4 2 8 3 5 am 9 5 6 1 10 5 7 am 11 6 26 1 12 6 27 1 13 6 28 1 14 7 8 2 15 7 9 1 16 9 10 1 17 9 11 1 18 9 20 1 19 11 22 1 20 11 29 1 21 12 13 1 22 12 14 am 23 12 22 1 24 13 30 1 25 13 31 1 26 13 32 1 27 14 15 2 28 14 16 am 29 16 17 1 30 16 18 am 31 17 33 1 32 17 34 1 33 17 35 1 34 18 19 2 35 18 20 1 36 20 21 1 37 20 22 1 38 22 36 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4A,4B-DIFLUORO-4A,4B,8A,8B-TETRAHYDRO-1,3,6,8-TETRAMETHYLCY @MOLECULE CONFAM 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -7.6283 -2.7626 15.5257 S.2 1 CONF -0.3800 2 C1 -8.3319 -4.1387 14.9376 C.2 1 CONF 0.5900 3 C2 -9.6475 -3.0339 13.2093 C.3 1 CONF 0.2800 4 O1 -9.2148 -4.2103 13.9168 O.3 1 CONF -0.4300 5 N1 -8.0779 -5.3666 15.4448 N.3 1 CONF -0.8000 6 H1 -8.8001 -2.5485 12.7164 H 1 CONF 0.0000 7 H2 -10.1676 -2.3487 13.8851 H 1 CONF 0.0000 8 H3 -10.3535 -3.3544 12.4379 H 1 CONF 0.0000 9 H4 -8.5331 -6.1775 15.0507 H 1 CONF 0.3700 10 H5 -7.4349 -5.4778 16.2162 H 1 CONF 0.3700 @BOND 1 1 2 2 2 2 5 1 3 2 4 1 4 3 8 1 5 3 7 1 6 3 6 1 7 3 4 1 8 5 10 1 9 5 9 1 @SUBSTRUCTURE 1 CONF 1 @COMMENT COMMENT O-METHYL-THIOCARBAMATE (AT -150 DEG.C) @MOLECULE CONLIA 27 27 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.6643 -3.7868 15.2998 N.3 1 CONL -1.0120 2 N2 -8.4570 -4.9679 13.5524 N.3 1 CONL -1.0120 3 C1 -10.6370 -4.7005 14.5537 C.3 1 CONL 0.5030 4 C2 -9.7394 -5.7376 13.8943 C.3 1 CONL 0.5030 5 C3 -8.4039 -3.7782 14.4792 C.3 1 CONL 1.0060 6 C5 -9.3905 -4.3145 16.7097 C.3 1 CONL 0.5030 7 C6 -10.2427 -2.3800 15.4333 C.3 1 CONL 0.5030 8 C7 -8.4896 -4.5028 12.0933 C.3 1 CONL 0.5030 9 C8 -7.2305 -5.8587 13.7304 C.3 1 CONL 0.5030 10 H1 -11.1507 -4.0971 13.7970 H 1 CONL 0.0000 11 H2 -11.3645 -5.1217 15.2537 H 1 CONL 0.0000 12 H3 -9.4782 -6.5322 14.6016 H 1 CONL 0.0000 13 H4 -10.1655 -6.1773 12.9875 H 1 CONL 0.0000 14 H5 -8.3611 -2.8584 13.8848 H 1 CONL 0.0000 15 H6 -7.5292 -3.8416 15.1366 H 1 CONL 0.0000 16 H9 -10.3377 -4.3431 17.2563 H 1 CONL 0.0000 17 H10 -8.6852 -3.6371 17.2003 H 1 CONL 0.0000 18 H11 -8.9638 -5.3181 16.6317 H 1 CONL 0.0000 19 H12 -9.5073 -1.7538 15.9469 H 1 CONL 0.0000 20 H13 -11.1704 -2.4448 16.0092 H 1 CONL 0.0000 21 H14 -10.4434 -1.9889 14.4313 H 1 CONL 0.0000 22 H15 -9.3764 -3.8785 11.9498 H 1 CONL 0.0000 23 H16 -8.5362 -5.3871 11.4510 H 1 CONL 0.0000 24 H17 -7.5785 -3.9307 11.8940 H 1 CONL 0.0000 25 H18 -7.1852 -6.1807 14.7750 H 1 CONL 0.0000 26 H19 -6.3413 -5.2762 13.4718 H 1 CONL 0.0000 27 H20 -7.3356 -6.7229 13.0682 H 1 CONL 0.0000 @BOND 1 1 3 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 4 1 6 2 5 1 7 2 8 1 8 2 9 1 9 3 4 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 9 27 1 @SUBSTRUCTURE 1 CONL 1 @COMMENT COMMENT 1,1,3,3-TETRAMETHYLIMIDAZOLIDINIUM DI-IODIDE METHYLENE DICH @MOLECULE CORDOC 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.5146 -2.8636 12.6363 S.1 1 CORD 1.0896 2 CL1 -7.4354 -0.8477 13.0733 CL 1 CORD -0.2900 3 C1 -9.3762 -2.1504 11.0111 C.3 1 CORD 0.1052 4 C2 -7.9674 -2.5082 13.4631 C.3 1 CORD 0.4562 5 C3 -8.1279 -2.6723 14.9598 C.2 1 CORD 0.4228 6 C4 -8.4391 -4.0170 15.5250 C.2 1 CORD 0.0862 7 C5 -7.9836 -5.2039 14.9405 C.2 1 CORD -0.1500 8 C6 -8.2969 -6.4340 15.5258 C.2 1 CORD -0.1500 9 C7 -9.0523 -6.4835 16.6967 C.2 1 CORD -0.1500 10 C8 -9.4948 -5.3039 17.2910 C.2 1 CORD -0.1500 11 C9 -9.1861 -4.0734 16.7100 C.2 1 CORD -0.1500 12 O1 -9.5731 -4.3011 12.4247 O.2 1 CORD -0.6500 13 O2 -10.6051 -2.1862 13.3115 O.2 1 CORD -0.6500 14 O3 -7.9792 -1.7511 15.7649 O.2 1 CORD -0.5700 15 H11 -9.4206 -1.0628 11.0777 H 1 CORD 0.0000 16 H12 -10.2215 -2.5075 10.4178 H 1 CORD 0.0000 17 H13 -8.4424 -2.4848 10.5552 H 1 CORD 0.0000 18 H21 -7.1970 -3.1765 13.0740 H 1 CORD 0.0000 19 H51 -7.3841 -5.2114 14.0360 H 1 CORD 0.1500 20 H61 -7.9527 -7.3579 15.0664 H 1 CORD 0.1500 21 H71 -9.2958 -7.4429 17.1471 H 1 CORD 0.1500 22 H81 -10.0811 -5.3402 18.2060 H 1 CORD 0.1500 23 H91 -9.5359 -3.1574 17.1840 H 1 CORD 0.1500 @BOND 1 1 3 1 2 1 4 1 3 1 12 2 4 1 13 2 5 2 4 1 6 3 15 1 7 3 16 1 8 3 17 1 9 4 5 1 10 4 18 1 11 5 6 1 12 5 14 2 13 6 7 2 14 6 11 1 15 7 8 1 16 7 19 1 17 8 9 2 18 8 20 1 19 9 10 1 20 9 21 1 21 10 11 2 22 10 22 1 23 11 23 1 @SUBSTRUCTURE 1 CORD 1 @COMMENT COMMENT 2-CHLORO-2-METHYLSULFONYL-1-PHENYLETHANONE @MOLECULE CORWUB10 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 S13 -9.0005 -2.6310 13.2990 S.2 1 CORW -0.7500 2 S23 -11.0948 -4.1948 14.7416 S.3 1 CORW -0.7500 3 C13 -9.4865 -3.9382 14.2560 C.2 1 CORW 0.7960 4 N13 -8.6773 -4.8833 14.7194 N.3 1 CORW -0.7260 5 C23 -7.3374 -4.9633 14.5084 C.2 1 CORW 0.5700 6 O13 -6.6536 -5.8732 14.9734 O.2 1 CORW -0.5700 7 H13 -9.0556 -5.6277 15.2844 H 1 CORW 0.3700 8 H23 -6.8835 -4.1714 13.8972 H 1 CORW 0.0600 @BOND 1 1 3 2 2 2 3 1 3 3 4 1 4 4 7 1 5 4 5 am 6 5 8 1 7 5 6 2 @SUBSTRUCTURE 1 CORW 1 @COMMENT COMMENT POTASSIUM N-FORMYL-DITHIOCARBAMATE @MOLECULE COSFAR 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -7.6779 -6.1310 12.8376 S.3 1 UNCH -0.2425 2 O1 -5.4159 -4.9290 13.4900 O.2 1 UNCH -0.5700 3 N1 -7.4076 -4.0009 14.2955 N.3 1 UNCH -0.4771 4 C1 -10.4469 -5.7531 13.3236 C.2 1 UNCH -0.1500 5 C2 -11.4490 -4.9945 13.9315 C.2 1 UNCH -0.1500 6 C3 -11.1211 -3.8623 14.6916 C.2 1 UNCH -0.1500 7 C4 -9.7873 -3.4740 14.8537 C.2 1 UNCH -0.1500 8 C5 -8.7964 -4.2336 14.2460 C.2 1 UNCH 0.1170 9 C6 -9.1290 -5.3589 13.4911 C.2 1 UNCH 0.1015 10 C7 -6.6322 -4.9156 13.5975 C.2 1 UNCH 0.7710 11 C8 -6.8285 -2.8953 15.0168 C.3 1 UNCH 0.3001 12 H1 -10.6976 -6.6299 12.7348 H 1 UNCH 0.1500 13 H2 -12.4915 -5.2833 13.8151 H 1 UNCH 0.1500 14 H3 -11.9135 -3.2813 15.1592 H 1 UNCH 0.1500 15 H4 -9.5529 -2.5956 15.4449 H 1 UNCH 0.1500 16 H11 -7.2100 -1.9551 14.6074 H 1 UNCH 0.0000 17 H22 -7.0914 -2.9753 16.0759 H 1 UNCH 0.0000 18 H33 -5.7384 -2.8978 14.9271 H 1 UNCH 0.0000 @BOND 1 1 9 1 2 1 10 1 3 2 10 2 4 3 8 1 5 3 10 am 6 3 11 1 7 4 5 2 8 4 9 1 9 4 12 1 10 5 6 1 11 5 13 1 12 6 7 2 13 6 14 1 14 7 8 1 15 7 15 1 16 8 9 2 17 11 16 1 18 11 17 1 19 11 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-METHYL-2(3H)-BENZOTHIAZOLONE @MOLECULE COSSEI 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -11.3118 -6.0396 15.8364 S.2 1 CHGB -0.7500 2 S2 -10.9511 -4.0620 18.0481 S.3 1 CHGB -0.7500 3 C1 -10.7381 -4.5712 16.4406 C.2 1 CHGB 0.7960 4 N1 -10.0893 -3.6614 15.7160 N.3 1 CHGB -0.9661 5 C2 -9.5491 -3.8465 14.3757 C.3 1 CHGB 0.3001 6 H1 -9.7532 -2.8390 16.1970 H 1 CHGB 0.3700 7 H21 -9.3899 -2.8359 13.9837 H 1 CHGB 0.0000 8 H22 -10.3028 -4.3000 13.7226 H 1 CHGB 0.0000 9 C2A -8.2189 -4.6209 14.3343 C.3 1 CHGB 0.3001 10 N1A -7.6787 -4.8060 12.9940 N.3 1 CHGB -0.9661 11 H21A -8.3781 -5.6315 14.7263 H 1 CHGB 0.0000 12 H22A -7.4652 -4.1674 14.9874 H 1 CHGB 0.0000 13 C1A -7.0299 -3.8962 12.2694 C.2 1 CHGB 0.7960 14 H1A -8.0148 -5.6284 12.5130 H 1 CHGB 0.3700 15 S1A -6.4562 -2.4278 12.8736 S.2 1 CHGB -0.7500 16 S2A -6.8169 -4.4054 10.6619 S.3 1 CHGB -0.7500 @BOND 1 1 3 2 2 2 3 1 3 3 4 1 4 4 6 1 5 4 5 1 6 5 9 1 7 5 8 1 8 5 7 1 9 9 12 1 10 9 11 1 11 9 10 1 12 10 14 1 13 10 13 1 14 13 16 1 15 13 15 2 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT DISODIUM ETHYLENE-BIS(DITHIOCARBAMATE) HEXAHYDRATE @MOLECULE COSWIQ 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.6891 -4.1628 14.9279 N.2 1 COSW -0.6210 2 C2 -9.9662 -4.1709 15.0839 C.2 1 COSW 0.5856 3 C3 -10.9406 -3.0855 15.3261 C.2 1 COSW -0.1356 4 C4 -11.1339 -2.0929 14.4443 C.2 1 COSW -0.1500 5 C5 -10.4168 -1.9016 13.1918 C.2 1 COSW 0.0650 6 C6 -9.0742 -1.8324 13.0979 C.2 1 COSW -0.1500 7 C7 -8.1411 -1.9307 14.2033 C.2 1 COSW -0.1500 8 C8 -8.0093 -2.9766 15.0417 C.2 1 COSW 0.1710 9 O9 -10.6950 -5.3205 15.0468 O.3 1 COSW -0.4300 10 C10 -9.9599 -6.5219 14.7902 C.3 1 COSW 0.2800 11 C11 -11.2080 -1.6888 12.0180 C.1 1 COSW 0.4921 12 N12 -11.8494 -1.5003 11.0692 N.1 1 COSW -0.5571 13 C13 -7.0049 -2.9352 16.0988 C.2 1 COSW -0.1500 14 C14 -6.7505 -3.9115 16.9821 C.2 1 COSW -0.3000 15 H3 -11.5509 -3.1827 16.2158 H 1 COSW 0.1500 16 H4 -11.9236 -1.3709 14.6475 H 1 COSW 0.1500 17 H6 -8.6079 -1.6238 12.1351 H 1 COSW 0.1500 18 H7 -7.4891 -1.0662 14.3119 H 1 COSW 0.1500 19 H101 -10.6702 -7.3531 14.7731 H 1 COSW 0.0000 20 H102 -9.2339 -6.7045 15.5885 H 1 COSW 0.0000 21 H103 -9.4667 -6.4695 13.8146 H 1 COSW 0.0000 22 H13 -6.4128 -2.0251 16.1717 H 1 COSW 0.1500 23 H1 -7.2938 -4.8512 16.9705 H 1 COSW 0.1500 24 H2 -5.9793 -3.7905 17.7352 H 1 COSW 0.1500 @BOND 1 1 8 1 2 1 2 2 3 2 9 1 4 2 3 1 5 3 15 1 6 3 4 2 7 4 16 1 8 4 5 1 9 5 11 1 10 5 6 2 11 6 17 1 12 6 7 1 13 7 18 1 14 7 8 2 15 8 13 1 16 9 10 1 17 10 21 1 18 10 20 1 19 10 19 1 20 11 12 3 21 13 22 1 22 13 14 2 23 14 24 1 24 14 23 1 @SUBSTRUCTURE 1 COSW 1 @COMMENT COMMENT 5-CYANO-2-METHOXY-8-VINYL-PERHYDROAZOCINE @MOLECULE COTMON 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.2413 -4.9357 17.6085 N.3 1 UNCH -0.7290 2 N2 -7.4607 -3.5685 17.3342 N.3 1 UNCH -0.4210 3 C3 -8.0826 -3.1469 16.1608 C.2 1 UNCH 0.5000 4 N4 -8.4273 -4.2111 15.3613 N.3 1 UNCH -0.5470 5 C5 -9.0550 -4.3498 14.1119 C.2 1 UNCH 0.1170 6 C6 -9.2160 -5.6641 13.6447 C.2 1 UNCH -0.1500 7 C7 -9.8271 -5.9247 12.4140 C.2 1 UNCH -0.1500 8 C8 -10.2844 -4.8672 11.6368 C.2 1 UNCH 0.1770 9 C9 -10.1336 -3.5585 12.0834 C.2 1 UNCH -0.1500 10 C10 -9.5205 -3.3021 13.3176 C.2 1 UNCH -0.1500 11 CL1 -11.0371 -5.1775 10.1223 CL 1 UNCH -0.1770 12 S1 -8.2848 -1.5088 15.9515 S.2 1 UNCH -0.3800 13 H11 -7.6912 -5.1558 18.5023 H 1 UNCH 0.3600 14 H21 -6.2373 -5.0708 17.7624 H 1 UNCH 0.3600 15 H2 -7.1711 -2.8395 17.9870 H 1 UNCH 0.3700 16 H4 -8.1397 -5.0688 15.8279 H 1 UNCH 0.3700 17 H6 -8.8656 -6.5068 14.2364 H 1 UNCH 0.1500 18 H7 -9.9404 -6.9501 12.0736 H 1 UNCH 0.1500 19 H9 -10.4888 -2.7263 11.4810 H 1 UNCH 0.1500 20 H10 -9.4302 -2.2656 13.6141 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 2 3 1 5 2 15 1 6 3 4 1 7 3 12 2 8 4 5 1 9 4 16 1 10 5 6 2 11 5 10 1 12 6 7 1 13 6 17 1 14 7 8 2 15 7 18 1 16 8 9 1 17 8 11 1 18 9 10 2 19 9 19 1 20 10 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4-(4-CHLOROPHENYL)-THIOSEMICARBAZIDE (ANTIBACTERIAL ACTIVIT @MOLECULE COTPEG 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -0.1160 0.6908 9.6405 O.2 1 CHGB -0.9000 2 O2 0.9445 2.4104 10.6840 O.3 1 CHGB -0.9000 3 O3 -0.9089 -0.1660 12.0973 O.2 1 CHGB -0.5700 4 O4 0.7478 2.7972 15.8180 O.2 1 CHGB -0.5700 5 O5 -0.4010 1.2263 16.8905 O.3 1 CHGB -0.6500 6 C1 0.2368 1.3526 10.6658 C.2 1 CHGB 0.9470 7 C2 -0.2198 0.8543 12.0435 C.2 1 CHGB 0.3620 8 C3 0.2018 1.6443 13.2603 C.3 1 CHGB 0.0610 9 C4 -0.3359 1.0116 14.5367 C.3 1 CHGB 0.0610 10 C5 0.0736 1.7838 15.7560 C.2 1 CHGB 0.6590 11 H5 -0.0624 1.8236 17.5882 H 1 CHGB 0.5000 12 H31 1.2966 1.6803 13.2906 H 1 CHGB 0.0000 13 H32 -0.1761 2.6679 13.1597 H 1 CHGB 0.0000 14 H41 -1.4310 0.9768 14.5055 H 1 CHGB 0.0000 15 H42 0.0434 -0.0120 14.6365 H 1 CHGB 0.0000 @BOND 1 1 6 2 2 2 6 1 3 3 7 2 4 4 10 2 5 5 10 1 6 5 11 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 12 1 11 8 13 1 12 9 10 1 13 9 14 1 14 9 15 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT SODIUM HYDROGEN ALPHA-KETOGLUTARATE @MOLECULE COTRIM 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 O11 -8.0525 -4.7451 8.6962 O.3 1 COTR -0.7500 2 O21 -10.6218 -3.5928 14.2765 O.3 1 COTR -0.6330 3 N11 -8.3634 -4.5724 9.9114 N.2 1 COTR 0.5710 4 N21 -9.4321 -3.9831 14.0195 N.2 1 COTR 0.8680 5 N31 -8.5254 -4.2151 14.8847 N.2 1 COTR -0.3860 6 C21 -9.6324 -4.1511 10.2675 C.2 1 COTR -0.0605 7 C31 -9.9895 -3.9565 11.6028 C.2 1 COTR -0.1500 8 C41 -9.0477 -4.1908 12.6112 C.2 1 COTR -0.0280 9 C51 -7.7606 -4.6172 12.2645 C.2 1 COTR -0.1500 10 C61 -7.4398 -4.8011 10.9179 C.2 1 COTR -0.0605 11 C71 -8.8510 -4.0293 16.2372 C.2 1 COTR 0.1790 12 C81 -8.6218 -2.7963 16.8569 C.2 1 COTR -0.1500 13 C91 -8.9071 -2.6222 18.2128 C.2 1 COTR -0.1500 14 C101 -9.4130 -3.6848 18.9600 C.2 1 COTR -0.1500 15 C111 -9.6306 -4.9214 18.3544 C.2 1 COTR -0.1500 16 C121 -9.3449 -5.0940 16.9985 C.2 1 COTR -0.1500 17 H21 -10.2865 -3.9973 9.4226 H 1 COTR 0.1500 18 H31 -10.9986 -3.6243 11.8401 H 1 COTR 0.1500 19 H51 -6.9980 -4.8109 13.0151 H 1 COTR 0.1500 20 H61 -6.4786 -5.1263 10.5487 H 1 COTR 0.1500 21 H81 -8.2247 -1.9641 16.2821 H 1 COTR 0.1500 22 H91 -8.7356 -1.6581 18.6848 H 1 COTR 0.1500 23 H101 -9.6378 -3.5490 20.0152 H 1 COTR 0.1500 24 H111 -10.0236 -5.7508 18.9369 H 1 COTR 0.1500 25 H121 -9.5142 -6.0618 16.5345 H 1 COTR 0.1500 @BOND 1 1 3 1 2 2 4 1 3 3 10 2 4 3 6 1 5 4 8 1 6 4 5 2 7 5 11 1 8 6 17 1 9 6 7 2 10 7 18 1 11 7 8 1 12 8 9 2 13 9 19 1 14 9 10 1 15 10 20 1 16 11 16 1 17 11 12 2 18 12 21 1 19 12 13 1 20 13 22 1 21 13 14 2 22 14 23 1 23 14 15 1 24 15 24 1 25 15 16 2 26 16 25 1 @SUBSTRUCTURE 1 COTR 1 @COMMENT COMMENT 4-(PHENYL-BETA-AZOXY)-PYRIDINE-N-OXIDE @MOLECULE COVHUQ 17 16 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.9633 -2.6554 19.0299 C.3 1 UNCH 0.2300 2 C3 -8.9967 -3.9952 16.8763 C.2 1 UNCH 0.8520 3 O3 -10.0207 -4.6417 17.0475 O.2 1 UNCH -0.5700 4 S2 -8.5521 -2.6403 17.9049 S.3 1 UNCH -0.3710 5 S4 -7.8253 -4.3196 15.6047 S.3 1 UNCH -0.1410 6 S5 -8.8523 -5.5898 14.3586 S.3 1 UNCH 0.0000 7 H11 -9.8489 -1.8504 19.7608 H 1 UNCH 0.0000 8 H12 -10.8954 -2.4934 18.4817 H 1 UNCH 0.0000 9 H13 -10.0169 -3.6053 19.5689 H 1 UNCH 0.0000 10 S4B -9.9155 -4.3612 13.1013 S.3 1 UNCH -0.1410 11 C3B -8.7539 -4.0146 11.8266 C.2 1 UNCH 0.8520 12 O3B -7.7115 -4.6328 11.6611 O.2 1 UNCH -0.5700 13 S2B -9.2374 -2.6826 10.7858 S.3 1 UNCH -0.3710 14 C1B -7.8262 -2.6670 9.6608 C.3 1 UNCH 0.2300 15 H11B -7.9638 -1.8723 8.9226 H 1 UNCH 0.0000 16 H12B -6.8992 -2.4730 10.2074 H 1 UNCH 0.0000 17 H13B -7.7450 -3.6198 9.1304 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 1 7 2 5 1 8 5 6 1 9 6 10 1 10 10 11 1 11 11 12 2 12 11 13 1 13 13 14 1 14 14 15 1 15 14 16 1 16 14 17 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT BIS((METHYLTHIO)-CARBONYL)-TRISULFANE (AT -10 DEG.C) @MOLECULE COVMAB 32 31 1 0 0 SMALL USER_CHARGES @ATOM 1 N2 -8.1665 -3.0748 13.2311 N.2 1 UNCH -0.6960 2 C1 -8.2264 -4.0658 14.0432 C.2 1 UNCH 0.3900 3 C3 -6.8605 -2.7562 12.6239 C.3 1 UNCH 0.2460 4 C4 -6.3575 -3.9247 11.7674 C.3 1 UNCH 0.0000 5 C5 -5.8375 -2.3724 13.7001 C.3 1 UNCH 0.0000 6 C6 -7.1022 -1.5414 11.7132 C.3 1 UNCH 0.0000 7 H11 -7.3865 -4.7151 14.3388 H 1 UNCH 0.0600 8 H41 -6.1242 -4.8052 12.3754 H 1 UNCH 0.0000 9 H42 -5.4454 -3.6516 11.2250 H 1 UNCH 0.0000 10 H43 -7.1110 -4.2265 11.0310 H 1 UNCH 0.0000 11 H51 -6.2208 -1.5691 14.3396 H 1 UNCH 0.0000 12 H52 -5.5928 -3.2188 14.3505 H 1 UNCH 0.0000 13 H53 -4.9010 -2.0267 13.2481 H 1 UNCH 0.0000 14 H61 -6.1799 -1.2269 11.2125 H 1 UNCH 0.0000 15 H62 -7.4831 -0.6881 12.2865 H 1 UNCH 0.0000 16 H63 -7.8454 -1.7694 10.9402 H 1 UNCH 0.0000 17 C1B -9.5416 -4.4016 14.6668 C.2 1 UNCH 0.3900 18 N2B -9.6015 -5.3926 15.4788 N.2 1 UNCH -0.6960 19 H11B -10.3815 -3.7522 14.3712 H 1 UNCH 0.0600 20 C3B -10.9075 -5.7112 16.0861 C.3 1 UNCH 0.2460 21 C4B -11.4105 -4.5427 16.9426 C.3 1 UNCH 0.0000 22 C5B -11.9305 -6.0950 15.0099 C.3 1 UNCH 0.0000 23 C6B -10.6658 -6.9260 16.9967 C.3 1 UNCH 0.0000 24 H41B -11.6438 -3.6622 16.3346 H 1 UNCH 0.0000 25 H42B -12.3226 -4.8158 17.4850 H 1 UNCH 0.0000 26 H43B -10.6570 -4.2409 17.6790 H 1 UNCH 0.0000 27 H51B -11.5472 -6.8983 14.3704 H 1 UNCH 0.0000 28 H52B -12.1752 -5.2486 14.3595 H 1 UNCH 0.0000 29 H53B -12.8670 -6.4407 15.4618 H 1 UNCH 0.0000 30 H61B -11.5881 -7.2405 17.4975 H 1 UNCH 0.0000 31 H62B -10.2849 -7.7793 16.4235 H 1 UNCH 0.0000 32 H63B -9.9226 -6.6980 17.7698 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 3 1 3 2 7 1 4 2 17 1 5 3 4 1 6 3 5 1 7 3 6 1 8 4 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 6 16 1 17 17 18 2 18 17 19 1 19 18 20 1 20 20 21 1 21 20 22 1 22 20 23 1 23 21 24 1 24 21 25 1 25 21 26 1 26 22 27 1 27 22 28 1 28 22 29 1 29 23 30 1 30 23 31 1 31 23 32 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N,N'-DI-T-BUTYLETHANE-DI-IMINE (AT 98 DEG.K) @MOLECULE COVXIU 33 34 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -10.8158 -4.0415 17.6460 C.2 1 COVX 0.1000 2 C2 -9.7901 -3.1938 17.2145 C.2 1 COVX -0.1500 3 C3 -9.7495 -2.7343 15.8954 C.2 1 COVX -0.1500 4 C4 -10.7149 -3.1701 14.9869 C.2 1 COVX -0.0090 5 C5 -11.7186 -4.0540 15.3889 C.2 1 COVX -0.1500 6 C6 -11.7478 -4.5049 16.7112 C.2 1 COVX -0.1500 7 N7 -10.7812 -4.5878 18.9345 N.3 1 COVX -0.9000 8 S8 -10.6979 -2.5767 13.3134 S.1 1 COVX 1.4470 9 O9 -12.0766 -2.2783 12.9746 O.2 1 COVX -0.6500 10 O10 -9.6835 -1.5528 13.1755 O.2 1 COVX -0.6500 11 N11 -10.2897 -3.9118 12.4164 N.3 1 COVX -0.7570 12 C12 -8.9437 -4.2448 12.3394 C.2 1 COVX 0.8190 13 N13 -8.5932 -4.7506 11.1537 N.2 1 COVX -0.6200 14 C14 -7.3356 -5.2277 11.0668 C.2 1 COVX 0.1665 15 C15 -6.4720 -5.2383 12.1469 C.2 1 COVX -0.1500 16 C16 -6.9626 -4.7387 13.3388 C.2 1 COVX 0.1665 17 N17 -8.2137 -4.2552 13.4539 N.2 1 COVX -0.6200 18 C18 -6.8927 -5.7687 9.7407 C.3 1 COVX 0.1435 19 C19 -6.1059 -4.7306 14.5684 C.3 1 COVX 0.1435 20 H2 -9.0118 -2.8808 17.9054 H 1 COVX 0.1500 21 H3 -8.9544 -2.0623 15.5814 H 1 COVX 0.1500 22 H5 -12.4675 -4.4013 14.6816 H 1 COVX 0.1500 23 H6 -12.5105 -5.2202 17.0080 H 1 COVX 0.1500 24 H71 -10.3155 -3.9972 19.6165 H 1 COVX 0.4000 25 H72 -11.6836 -4.9162 19.2640 H 1 COVX 0.4000 26 H11 -10.7674 -3.9697 11.5256 H 1 COVX 0.4200 27 H15 -5.4644 -5.6274 12.0660 H 1 COVX 0.1500 28 H181 -7.6895 -5.6753 8.9958 H 1 COVX 0.0000 29 H182 -6.6338 -6.8281 9.8320 H 1 COVX 0.0000 30 H183 -6.0211 -5.2149 9.3781 H 1 COVX 0.0000 31 H191 -5.8208 -5.7525 14.8372 H 1 COVX 0.0000 32 H192 -6.6436 -4.2927 15.4157 H 1 COVX 0.0000 33 H193 -5.2021 -4.1380 14.3961 H 1 COVX 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 20 1 6 3 4 2 7 3 21 1 8 4 5 1 9 4 8 1 10 5 6 2 11 5 22 1 12 6 23 1 13 7 24 1 14 7 25 1 15 8 9 2 16 8 10 2 17 8 11 1 18 11 12 am 19 11 26 1 20 12 13 2 21 12 17 am 22 13 14 1 23 14 15 2 24 14 18 1 25 15 16 1 26 15 27 1 27 16 17 2 28 16 19 1 29 18 28 1 30 18 29 1 31 18 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @SUBSTRUCTURE 1 COVX 1 @COMMENT COMMENT N'-(4,6-DIMETHYL-2-PYRIMIDINYL)-SULFANILAMIDE METHANOL SOLV @MOLECULE COWTIR 32 32 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -6.8484 -5.8109 14.4133 P 1 UNCH 1.1712 2 O1 -6.1732 -4.5857 13.5935 O.3 1 UNCH -0.7712 3 O2 -6.6922 -7.0578 13.6075 O.3 1 UNCH -0.9500 4 O3 -6.3880 -5.6282 15.8428 O.3 1 UNCH -0.9500 5 O12 -7.9155 -2.6917 13.6066 O.3 1 UNCH -0.5325 6 N1 -8.7816 -4.3569 15.7970 N.3 1 UNCH -0.9060 7 C1 -8.6926 -5.2646 14.5582 C.3 1 UNCH 0.6465 8 C2 -10.0374 -4.3320 16.5612 C.3 1 UNCH 0.5030 9 C3 -10.0420 -3.0719 17.4188 C.3 1 UNCH 0.0000 10 C4 -10.1450 -5.5806 17.4274 C.3 1 UNCH 0.0000 11 C11 -9.2983 -4.6241 13.3368 C.2 1 UNCH -0.1435 12 C12 -8.9023 -3.3482 12.9246 C.2 1 UNCH 0.0825 13 C13 -9.4930 -2.7114 11.8408 C.2 1 UNCH -0.1500 14 C14 -10.4874 -3.3713 11.1226 C.2 1 UNCH -0.1500 15 C15 -10.8813 -4.6568 11.4959 C.2 1 UNCH -0.1500 16 C16 -10.2916 -5.2815 12.5982 C.2 1 UNCH -0.1500 17 H1 -5.2343 -4.8457 13.4741 H 1 UNCH 0.5000 18 H2 -9.2082 -6.1928 14.8251 H 1 UNCH 0.0000 19 H3 -8.4730 -3.4321 15.4620 H 1 UNCH 0.4500 20 H4 -7.9505 -4.6990 16.3456 H 1 UNCH 0.4500 21 H5 -10.8639 -4.2859 15.8440 H 1 UNCH 0.0000 22 H6 -10.9679 -3.0032 17.9996 H 1 UNCH 0.0000 23 H7 -9.9738 -2.1734 16.7956 H 1 UNCH 0.0000 24 H8 -9.2010 -3.0604 18.1211 H 1 UNCH 0.0000 25 H9 -11.0582 -5.5503 18.0316 H 1 UNCH 0.0000 26 H10 -10.1865 -6.4907 16.8214 H 1 UNCH 0.0000 27 H11 -9.2938 -5.6695 18.1116 H 1 UNCH 0.0000 28 H12 -7.0864 -3.2092 13.4271 H 1 UNCH 0.4500 29 H13 -9.1727 -1.7160 11.5466 H 1 UNCH 0.1500 30 H14 -10.9467 -2.8897 10.2628 H 1 UNCH 0.1500 31 H15 -11.6454 -5.1763 10.9217 H 1 UNCH 0.1500 32 H16 -10.6097 -6.2883 12.8638 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 7 1 5 2 17 1 6 5 12 1 7 5 28 1 8 6 7 1 9 6 8 1 10 6 19 1 11 6 20 1 12 7 11 1 13 7 18 1 14 8 9 1 15 8 10 1 16 8 21 1 17 9 22 1 18 9 23 1 19 9 24 1 20 10 25 1 21 10 26 1 22 10 27 1 23 11 12 2 24 11 16 1 25 12 13 1 26 13 14 2 27 13 29 1 28 14 15 1 29 14 30 1 30 15 16 2 31 15 31 1 32 16 32 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT ALPHA-(ISOPROPYLAMINO)SALICYLPHOSPHONIC ACID HEMIHYDRATE @MOLECULE COXBAS 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -9.0816 -4.9316 14.0833 P 1 COXB 1.2424 2 S1 -7.1441 -3.6364 15.9660 S.3 1 COXB -0.4600 3 S2 -8.8178 -1.1620 16.1611 S.3 1 COXB -0.4600 4 S3 -8.0466 -2.1911 13.4517 S.3 1 COXB -0.4600 5 O1 -10.3871 -4.5386 14.7148 O.2 1 COXB -0.7000 6 O2 -9.2213 -5.1837 12.4893 O.3 1 COXB -0.5512 7 O3 -8.5645 -6.3715 14.6117 O.3 1 COXB -0.5512 8 C1 -7.7189 -3.7745 14.2591 C.3 1 COXB 0.4600 9 C2 -8.5659 -2.8448 16.7477 C.3 1 COXB 0.4600 10 C3 -9.3689 -1.5306 14.4880 C.3 1 COXB 0.4600 11 C4 -10.3738 -5.8791 12.0531 C.3 1 COXB 0.2800 12 C5 -7.3890 -6.9470 14.0788 C.3 1 COXB 0.2800 13 H1 -6.8778 -4.1996 13.7039 H 1 COXB 0.0000 14 H21 -8.3411 -2.7792 17.8168 H 1 COXB 0.0000 15 H22 -9.4748 -3.4422 16.6687 H 1 COXB 0.0000 16 H32 -10.2593 -2.1597 14.4852 H 1 COXB 0.0000 17 H41 -10.2645 -6.1048 10.9894 H 1 COXB 0.0000 18 H42 -11.2603 -5.2551 12.1931 H 1 COXB 0.0000 19 H43 -10.4858 -6.8168 12.6043 H 1 COXB 0.0000 20 H51 -7.3924 -8.0162 14.3056 H 1 COXB 0.0000 21 H52 -6.5089 -6.4962 14.5430 H 1 COXB 0.0000 22 H53 -7.3415 -6.8211 12.9944 H 1 COXB 0.0000 23 H2 -9.6736 -0.5805 14.0383 H 1 COXB 0.0000 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 5 2 5 2 9 1 6 2 8 1 7 3 10 1 8 3 9 1 9 4 10 1 10 4 8 1 11 6 11 1 12 7 12 1 13 8 13 1 14 9 15 1 15 9 14 1 16 10 23 1 17 10 16 1 18 11 19 1 19 11 18 1 20 11 17 1 21 12 22 1 22 12 21 1 23 12 20 1 @SUBSTRUCTURE 1 COXB 1 @COMMENT COMMENT 2-DIMETHOXYPHOSPHORYL-1,3,5-TRITHIANE @MOLECULE COXZEU 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.6966 -6.0052 13.0219 S.3 1 COXZ -0.3710 2 S2 -6.6464 -5.9781 15.1873 S.2 1 COXZ -0.3800 3 N1 -8.5594 -4.0917 14.9105 N.2 1 COXZ -0.6610 4 N2 -7.4023 -2.7284 13.3142 N.3 1 COXZ -0.8500 5 N3 -8.7779 -1.8201 14.7890 N.3 1 COXZ -0.8500 6 C1 -8.2414 -2.9799 14.3454 C.2 1 COXZ 0.5500 7 C2 -7.9730 -5.2447 14.4544 C.2 1 COXZ 0.7320 8 C3 -10.4375 -5.8864 13.4878 C.3 1 COXZ 0.2300 9 H1 -10.6031 -6.3257 14.4753 H 1 COXZ 0.0000 10 H2 -11.0413 -6.4347 12.7596 H 1 COXZ 0.0000 11 H3 -10.7689 -4.8447 13.4918 H 1 COXZ 0.0000 12 H4 -7.1324 -3.5347 12.7601 H 1 COXZ 0.4000 13 H5 -8.0839 -1.0879 14.8903 H 1 COXZ 0.4000 14 H6 -7.7253 -1.9753 12.7164 H 1 COXZ 0.4000 15 H7 -9.2631 -1.9658 15.6700 H 1 COXZ 0.4000 @BOND 1 1 8 1 2 1 7 1 3 2 7 2 4 3 7 1 5 3 6 2 6 4 14 1 7 4 12 1 8 4 6 am 9 5 15 1 10 5 13 1 11 5 6 am 12 8 11 1 13 8 10 1 14 8 9 1 @SUBSTRUCTURE 1 COXZ 1 @COMMENT COMMENT TRANS-GUANIDINO-DITHIOFORMIC ACID S-METHYL ESTER @MOLECULE COYMOS 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.2993 -7.2391 15.0374 O.2 1 COYK -0.5700 2 O2 -11.3692 -7.2079 13.0262 O.2 1 COYK -0.5700 3 N1 -7.6642 -6.2966 13.0768 N.3 1 COYK -0.8000 4 N2 -11.1488 -5.1613 12.0754 N.3 1 COYK -0.8000 5 N3 -9.7851 -4.2222 14.3239 N.3 1 COYK -0.4380 6 C1 -8.5514 -6.4896 14.1009 C.2 1 COYK 0.6300 7 C2 -10.8323 -6.1083 13.0132 C.2 1 COYK 0.6300 8 C3 -10.3621 -5.1148 15.3212 C.3 1 COYK -0.0310 9 C4 -9.8176 -5.7013 14.0361 C.3 1 COYK 0.1690 10 C5 -8.5670 -3.5400 14.5730 C.2 1 COYK 0.1000 11 C6 -8.3306 -2.3883 13.8030 C.2 1 COYK -0.1500 12 C7 -7.1646 -1.6340 13.9574 C.2 1 COYK -0.1500 13 C8 -6.2112 -2.0168 14.8946 C.2 1 COYK -0.1500 14 C9 -6.4289 -3.1474 15.6766 C.2 1 COYK -0.1500 15 C10 -7.5988 -3.8997 15.5202 C.2 1 COYK -0.1500 16 H11 -6.7470 -6.7081 13.1860 H 1 COYK 0.3700 17 H21 -7.7611 -5.5097 12.4493 H 1 COYK 0.3700 18 H12 -10.9026 -4.1973 12.2664 H 1 COYK 0.3700 19 H22 -11.9556 -5.3488 11.4955 H 1 COYK 0.3700 20 H13 -11.4339 -5.0049 15.4265 H 1 COYK 0.1000 21 H23 -9.8244 -5.2679 16.2450 H 1 COYK 0.1000 22 H6 -9.0703 -2.0683 13.0726 H 1 COYK 0.1500 23 H7 -7.0066 -0.7465 13.3503 H 1 COYK 0.1500 24 H8 -5.3035 -1.4324 15.0215 H 1 COYK 0.1500 25 H9 -5.6897 -3.4480 16.4154 H 1 COYK 0.1500 26 H10 -7.7201 -4.7720 16.1566 H 1 COYK 0.1500 @BOND 1 1 6 2 2 2 7 2 3 3 6 am 4 3 16 1 5 3 17 1 6 4 7 am 7 4 18 1 8 4 19 1 9 5 8 1 10 5 9 1 11 5 10 1 12 6 9 1 13 7 9 1 14 8 9 1 15 8 20 1 16 8 21 1 17 10 11 2 18 10 15 1 19 11 12 1 20 11 22 1 21 12 13 2 22 12 23 1 23 13 14 1 24 13 24 1 25 14 15 2 26 14 25 1 27 15 26 1 @SUBSTRUCTURE 1 COYK 1 @COMMENT COMMENT 1-PHENYL-2,2-AZIRIDINEDICARBOXAMIDE (MONOCLINIC FORM) @MOLECULE COYNAF 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 N2 -7.2187 -1.6103 15.1818 N.3 1 UNCH -0.7290 2 N1 -7.8880 -2.7932 14.8402 N.3 1 UNCH -0.1110 3 O1 -9.7191 -2.6666 16.3067 O.2 1 UNCH -0.5700 4 O2 -6.3365 -3.7240 13.3414 O.2 1 UNCH -0.5700 5 C1 -9.0698 -3.1917 15.4213 C.2 1 UNCH 0.5438 6 C2 -9.4068 -4.4673 14.7856 C.2 1 UNCH 0.0862 7 C3 -10.4977 -5.2934 14.9739 C.2 1 UNCH -0.1500 8 C4 -10.5430 -6.4724 14.2228 C.2 1 UNCH -0.1500 9 C5 -9.5101 -6.7952 13.3174 C.2 1 UNCH -0.1500 10 C6 -8.4128 -5.9451 13.1462 C.2 1 UNCH -0.1500 11 C7 -8.3911 -4.7847 13.8953 C.2 1 UNCH 0.0862 12 C8 -7.3908 -3.7165 13.9494 C.2 1 UNCH 0.5438 13 H5 -6.2149 -1.7925 15.1118 H 1 UNCH 0.3600 14 H6 -7.4175 -1.4165 16.1660 H 1 UNCH 0.3600 15 H1 -11.2843 -5.0355 15.6759 H 1 UNCH 0.1500 16 H2 -11.3855 -7.1526 14.3379 H 1 UNCH 0.1500 17 H3 -9.5695 -7.7203 12.7459 H 1 UNCH 0.1500 18 H4 -7.6104 -6.1839 12.4553 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 2 5 am 5 2 12 am 6 3 5 2 7 4 12 2 8 5 6 1 9 6 7 2 10 6 11 1 11 7 8 1 12 7 15 1 13 8 9 2 14 8 16 1 15 9 10 1 16 9 17 1 17 10 11 2 18 10 18 1 19 11 12 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-AMINOPHTHALIMIDE @MOLECULE COYVIV 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 S11 -10.0967 -4.9462 16.7055 S.3 1 UNCH -0.0800 2 C21 -10.7713 -3.3661 16.7481 C.2 1 UNCH 0.4621 3 N31 -10.0089 -2.4472 16.1975 N.2 1 UNCH -0.3381 4 N41 -8.8349 -2.9667 15.6967 N.2 1 UNCH -0.3381 5 C51 -8.7544 -4.2693 15.8776 C.2 1 UNCH 0.3251 6 C61 -7.6535 -5.1045 15.4045 C.2 1 UNCH 0.0530 7 C71 -6.8352 -5.7562 16.3451 C.2 1 UNCH -0.1500 8 C81 -5.7436 -6.5268 15.9365 C.2 1 UNCH -0.1500 9 C91 -5.4485 -6.6571 14.5823 C.2 1 UNCH -0.1500 10 C101 -6.2439 -6.0181 13.6324 C.2 1 UNCH -0.1500 11 C111 -7.3381 -5.2393 14.0407 C.2 1 UNCH -0.0090 12 N121 -11.9800 -3.1298 17.2953 N.3 1 UNCH -0.8840 13 S131 -8.3627 -4.5017 12.7813 S.1 1 UNCH 1.4470 14 O141 -9.7376 -4.8018 13.1126 O.2 1 UNCH -0.6500 15 O151 -7.8096 -4.8664 11.4940 O.2 1 UNCH -0.6500 16 N161 -8.1221 -2.8528 12.9860 N.3 1 UNCH -0.9137 17 C171 -6.7780 -2.3109 12.8231 C.3 1 UNCH 0.3557 18 H1 -12.6307 -3.9071 17.3117 H 1 UNCH 0.4000 19 H2 -12.4144 -2.2592 17.0053 H 1 UNCH 0.4000 20 H3 -7.0346 -5.6583 17.4116 H 1 UNCH 0.1500 21 H4 -5.1217 -7.0238 16.6781 H 1 UNCH 0.1500 22 H5 -4.6012 -7.2611 14.2646 H 1 UNCH 0.1500 23 H6 -6.0088 -6.1406 12.5763 H 1 UNCH 0.1500 24 H7 -8.6729 -2.4737 13.7668 H 1 UNCH 0.4200 25 H8 -6.2891 -2.7068 11.9296 H 1 UNCH 0.0000 26 H9 -6.1690 -2.5213 13.7060 H 1 UNCH 0.0000 27 H10 -6.8472 -1.2247 12.7130 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 12 am 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 2 9 6 11 1 10 7 8 1 11 7 20 1 12 8 9 2 13 8 21 1 14 9 10 1 15 9 22 1 16 10 11 2 17 10 23 1 18 11 13 1 19 12 18 1 20 12 19 1 21 13 14 2 22 13 15 2 23 13 16 1 24 16 17 1 25 16 24 1 26 17 25 1 27 17 26 1 28 17 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-N-METHYL-BENZENESULFONAMI @MOLECULE CUBTUO 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -10.6191 -2.8339 13.7075 N.2 1 CUBT -0.7000 2 N2 -12.6178 -2.1111 13.8978 N.3 1 CUBT -0.7000 3 C1 -8.8833 -4.4704 15.3274 C.2 1 CUBT -0.1435 4 C2 -8.6192 -5.5726 14.4741 C.2 1 CUBT -0.1435 5 C3 -7.2973 -5.7862 14.0154 C.2 1 CUBT -0.1435 6 C4 -6.2841 -4.8801 14.3654 C.2 1 CUBT -0.1500 7 C5 -6.5531 -3.7888 15.1831 C.2 1 CUBT -0.1500 8 C6 -7.8409 -3.5870 15.6645 C.2 1 CUBT -0.1500 9 C7 -10.2682 -4.1628 15.8588 C.3 1 CUBT 0.3115 10 C8 -11.0747 -3.3196 14.9334 C.2 1 CUBT 0.1820 11 C9 -11.5527 -2.1085 13.0925 C.2 1 CUBT 0.6500 12 C10 -12.3610 -2.8437 15.0361 C.2 1 CUBT 0.2000 13 C11 -9.7130 -6.5527 14.1200 C.3 1 CUBT 0.1435 14 C12 -6.9283 -6.9644 13.1499 C.3 1 CUBT 0.1435 15 H1 -5.2643 -5.0325 14.0138 H 1 CUBT 0.1500 16 H2 -5.7508 -3.1074 15.4579 H 1 CUBT 0.1500 17 H3 -9.6861 -3.0169 13.3349 H 1 CUBT 0.4500 18 H4 -11.4648 -1.6157 12.1312 H 1 CUBT 0.1500 19 H5 -13.4925 -1.6337 13.6892 H 1 CUBT 0.4500 20 H6 -13.1364 -2.9310 15.7780 H 1 CUBT 0.1500 21 H7 -10.8153 -5.0872 16.0744 H 1 CUBT 0.0000 22 H8 -10.1882 -3.6337 16.8169 H 1 CUBT 0.0000 23 H9 -10.6637 -6.0413 13.9429 H 1 CUBT 0.0000 24 H10 -9.4999 -7.0976 13.1962 H 1 CUBT 0.0000 25 H11 -9.8391 -7.2763 14.9313 H 1 CUBT 0.0000 26 H12 -7.2546 -7.8995 13.6163 H 1 CUBT 0.0000 27 H13 -7.3860 -6.8641 12.1608 H 1 CUBT 0.0000 28 H14 -5.8444 -7.0374 13.0092 H 1 CUBT 0.0000 29 H15 -8.0209 -2.7347 16.3181 H 1 CUBT 0.1500 @BOND 1 1 10 1 2 1 11 2 3 1 17 1 4 2 11 am 5 2 12 1 6 2 19 1 7 3 4 2 8 3 8 1 9 3 9 1 10 4 5 1 11 4 13 1 12 5 6 2 13 5 14 1 14 6 7 1 15 6 15 1 16 7 8 2 17 7 16 1 18 8 29 1 19 9 10 1 20 9 21 1 21 9 22 1 22 10 12 2 23 11 18 1 24 12 20 1 25 13 23 1 26 13 24 1 27 13 25 1 28 14 26 1 29 14 27 1 30 14 28 1 @SUBSTRUCTURE 1 CUBT 1 @COMMENT COMMENT 4(5)-(2,3-DIMETHYLBENZYL)-IMIDAZOLE HYDROCHLORIDE MONOHYDRA @MOLECULE CUCDAF 27 29 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.7839 -3.1845 11.6432 O.3 1 CUCD -0.6800 2 O2 -6.3716 -3.0543 13.4209 O.3 1 CUCD -0.2960 3 O3 -6.6777 -4.8767 16.3435 O.2 1 CUCD -0.5700 4 C1 -8.5001 -4.1246 12.6767 C.3 1 CUCD 0.5185 5 C2 -6.9972 -4.1733 12.7749 C.3 1 CUCD -0.0470 6 C3 -6.3252 -4.3315 14.0971 C.3 1 CUCD 0.0480 7 C4 -7.1495 -4.4178 15.3120 C.2 1 CUCD 0.4838 8 C5 -9.1890 -3.6509 16.4484 C.2 1 CUCD -0.1500 9 C6 -10.4788 -3.1416 16.4581 C.2 1 CUCD -0.1500 10 C7 -11.1335 -2.9109 15.2534 C.2 1 CUCD -0.1500 11 C8 -10.5229 -3.2026 14.0163 C.2 1 CUCD -0.1435 12 C9 -9.1965 -3.7197 13.9862 C.2 1 CUCD -0.1435 13 C10 -8.5492 -3.9277 15.2312 C.2 1 CUCD 0.0862 14 C11 -9.0002 -5.5063 12.2280 C.3 1 CUCD 0.0000 15 C12 -11.3279 -2.8932 12.7775 C.3 1 CUCD 0.1435 16 H2 -6.5155 -4.5582 11.8854 H 1 CUCD 0.1000 17 H3 -5.3692 -4.8391 14.1298 H 1 CUCD 0.1000 18 H5 -8.6742 -3.8196 17.3928 H 1 CUCD 0.1500 19 H6 -10.9711 -2.9171 17.4009 H 1 CUCD 0.1500 20 H7 -12.1422 -2.5003 15.2828 H 1 CUCD 0.1500 21 H101 -8.4657 -2.3232 11.9710 H 1 CUCD 0.4000 22 H111 -10.0843 -5.5305 12.0835 H 1 CUCD 0.0000 23 H112 -8.5565 -5.7871 11.2652 H 1 CUCD 0.0000 24 H113 -8.7423 -6.2831 12.9571 H 1 CUCD 0.0000 25 H121 -10.9658 -1.9701 12.3146 H 1 CUCD 0.0000 26 H122 -11.2951 -3.7104 12.0545 H 1 CUCD 0.0000 27 H123 -12.3868 -2.7458 13.0193 H 1 CUCD 0.0000 @BOND 1 1 21 1 2 1 4 1 3 2 6 1 4 2 5 1 5 3 7 2 6 4 14 1 7 4 12 1 8 4 5 1 9 5 16 1 10 5 6 1 11 6 17 1 12 6 7 1 13 7 13 1 14 8 18 1 15 8 13 1 16 8 9 2 17 9 19 1 18 9 10 1 19 10 20 1 20 10 11 2 21 11 15 1 22 11 12 1 23 12 13 2 24 14 24 1 25 14 23 1 26 14 22 1 27 15 27 1 28 15 26 1 29 15 25 1 @SUBSTRUCTURE 1 CUCD 1 @COMMENT COMMENT 4,5-DIMETHYL-2,3-EPOXY-4-HYDROXY-1-OXO-1,2,3,4-TETRAHYDRO-N @MOLECULE CUCHOX 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -7.2906 -6.5785 14.6543 O.3 1 UNCH -0.6800 2 C10 -10.4237 -2.3170 12.5584 C.3 1 UNCH 0.0610 3 O3 -7.9036 -2.4068 14.6100 O.2 1 UNCH -0.5700 4 C2 -9.9230 -5.3344 12.6592 C.2 1 UNCH 0.5090 5 O4 -11.3915 -2.7537 14.7114 O.2 1 UNCH -0.5700 6 C1 -10.0047 -4.4735 13.8697 C.3 1 UNCH 0.0000 7 C3 -8.6632 -6.1598 12.6744 C.3 1 UNCH 0.0610 8 C7 -8.0775 -3.4254 15.2674 C.2 1 UNCH 0.5090 9 C4 -7.7914 -5.5529 13.7976 C.3 1 UNCH 0.3750 10 C5 -8.6856 -4.6262 14.6187 C.3 1 UNCH -0.0950 11 C9 -10.6720 -3.1364 13.7935 C.2 1 UNCH 0.5090 12 C6 -9.9691 -5.1807 15.2172 C.3 1 UNCH -0.2000 13 C11 -6.5793 -4.8439 13.1904 C.3 1 UNCH 0.0000 14 O1 -10.7991 -5.3858 11.8121 O.2 1 UNCH -0.5700 15 C8 -7.7112 -3.5557 16.7164 C.3 1 UNCH 0.0610 16 H2 -8.0205 -7.1567 14.9333 H 1 UNCH 0.4000 17 H61 -10.4158 -4.6738 16.0687 H 1 UNCH 0.1000 18 H62 -10.1427 -6.2506 15.2401 H 1 UNCH 0.1000 19 H31 -8.9305 -7.2014 12.8800 H 1 UNCH 0.0000 20 H32 -8.1845 -6.1003 11.6922 H 1 UNCH 0.0000 21 H111 -5.9131 -4.4562 13.9695 H 1 UNCH 0.0000 22 H112 -5.9771 -5.5445 12.6001 H 1 UNCH 0.0000 23 H113 -6.8766 -4.0123 12.5430 H 1 UNCH 0.0000 24 H101 -10.4912 -1.2552 12.8111 H 1 UNCH 0.0000 25 H102 -11.1737 -2.5598 11.8021 H 1 UNCH 0.0000 26 H103 -9.4228 -2.5090 12.1631 H 1 UNCH 0.0000 27 H81 -6.9100 -2.8500 16.9521 H 1 UNCH 0.0000 28 H82 -7.3509 -4.5661 16.9268 H 1 UNCH 0.0000 29 H83 -8.5840 -3.3359 17.3356 H 1 UNCH 0.0000 @BOND 1 1 9 1 2 1 16 1 3 2 11 1 4 2 24 1 5 2 25 1 6 2 26 1 7 3 8 2 8 4 6 1 9 4 7 1 10 4 14 2 11 5 11 2 12 6 10 1 13 6 11 1 14 6 12 1 15 7 9 1 16 7 19 1 17 7 20 1 18 8 10 1 19 8 15 1 20 9 10 1 21 9 13 1 22 10 12 1 23 12 17 1 24 12 18 1 25 13 21 1 26 13 22 1 27 13 23 1 28 15 27 1 29 15 28 1 30 15 29 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (1ALPHA,4BETA,5ALPHA)-1,5-DIACETYL-4-HYDROXY-4-METHYLBICYCL @MOLECULE CUCHUD 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.5310 -4.6799 13.8457 S.3 1 UNCH -0.1575 2 C2 -8.6857 -2.9513 13.9657 C.2 1 UNCH -0.0956 3 C3 -8.3376 -2.0110 14.9187 C.2 1 UNCH 0.3062 4 N4 -8.7063 -0.7349 14.5195 N.2 1 UNCH -0.5653 5 C5 -9.2745 -0.9021 13.3473 C.2 1 UNCH 0.0365 6 N6 -9.2826 -2.2182 12.9665 N.3 1 UNCH 0.0476 7 C7 -9.1761 -5.1791 15.4425 C.2 1 UNCH 0.4115 8 N8 -10.1265 -4.3815 15.9980 N.2 1 UNCH -0.6200 9 C9 -10.5989 -4.7323 17.2135 C.2 1 UNCH 0.1600 10 C10 -10.1809 -5.8547 17.9079 C.2 1 UNCH -0.1500 11 C11 -9.2193 -6.6737 17.3245 C.2 1 UNCH -0.1500 12 C12 -8.7081 -6.3361 16.0739 C.2 1 UNCH 0.0825 13 N13 -7.6603 -2.1988 16.1787 N.2 1 UNCH 0.9610 14 O14 -6.8354 -3.1225 16.2524 O.3 1 UNCH -0.5200 15 O15 -7.9334 -1.4110 17.0966 O.2 1 UNCH -0.5200 16 C16 -9.8518 -2.7062 11.7323 C.3 1 UNCH 0.2556 17 O17 -7.7635 -7.1338 15.4894 O.3 1 UNCH -0.5325 18 H5 -9.6941 -0.1118 12.7367 H 1 UNCH 0.1500 19 H9 -11.3464 -4.0625 17.6305 H 1 UNCH 0.1500 20 H10 -10.5954 -6.0854 18.8834 H 1 UNCH 0.1500 21 H11 -8.8833 -7.5604 17.8523 H 1 UNCH 0.1500 22 H161 -9.0667 -3.2026 11.1564 H 1 UNCH 0.0000 23 H162 -10.6627 -3.3993 11.9701 H 1 UNCH 0.0000 24 H163 -10.2488 -1.8662 11.1559 H 1 UNCH 0.0000 25 H17 -7.4542 -7.7895 16.1354 H 1 UNCH 0.4500 @BOND 1 1 2 1 2 1 7 1 3 2 3 2 4 2 6 1 5 3 4 1 6 3 13 1 7 4 5 2 8 5 6 am 9 5 18 1 10 6 16 1 11 7 8 2 12 7 12 1 13 8 9 1 14 9 10 2 15 9 19 1 16 10 11 1 17 10 20 1 18 11 12 2 19 11 21 1 20 12 17 1 21 13 14 1 22 13 15 2 23 16 22 1 24 16 23 1 25 16 24 1 26 17 25 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-(3'-HYDROXYPYRIDYL-2'-THIO)-4-NITRO-1-METHYLIMIDAZOLE (AT @MOLECULE CUDJAM 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -6.6070 -3.0047 11.7942 O.2 1 UNCH -0.5700 2 O2 -10.4307 -7.0939 13.7275 O.3 1 UNCH -0.3370 3 O3 -9.2187 -2.5202 17.0680 O.3 1 UNCH -0.3370 4 N1 -8.6920 -5.0189 13.6910 N.3 1 UNCH -0.3880 5 N2 -8.8996 -3.5352 16.1580 N.2 1 UNCH -0.5130 6 N3 -10.6838 -6.0516 14.6291 N.2 1 UNCH -0.5130 7 N4 -6.6364 -2.9570 14.0701 N.3 1 UNCH -0.8000 8 C1 -9.9678 -3.9729 15.5504 C.2 1 UNCH 0.3890 9 C2 -9.7914 -5.1071 14.5343 C.2 1 UNCH 0.5000 10 C3 -8.8506 -5.1344 12.2502 C.3 1 UNCH -0.0310 11 C4 -8.5398 -3.7993 12.8905 C.3 1 UNCH 0.0690 12 C5 -11.3702 -3.4733 15.7707 C.3 1 UNCH 0.0610 13 C6 -7.1790 -3.2297 12.8504 C.2 1 UNCH 0.6300 14 H2 -11.0980 -7.7588 13.9794 H 1 UNCH 0.4000 15 H3 -8.3725 -2.3634 17.5280 H 1 UNCH 0.4000 16 H14 -5.6719 -2.6619 14.1134 H 1 UNCH 0.3700 17 H24 -7.1024 -3.2605 14.9215 H 1 UNCH 0.3700 18 H13 -9.8555 -5.3170 11.8976 H 1 UNCH 0.1000 19 H23 -8.0513 -5.6855 11.7755 H 1 UNCH 0.1000 20 H4 -9.3505 -3.0819 12.9306 H 1 UNCH 0.1000 21 H15 -12.0031 -3.7115 14.9114 H 1 UNCH 0.0000 22 H25 -11.7837 -3.9477 16.6646 H 1 UNCH 0.0000 23 H35 -11.3778 -2.3878 15.8990 H 1 UNCH 0.0000 @BOND 1 1 13 2 2 2 6 1 3 2 14 1 4 3 5 1 5 3 15 1 6 4 9 am 7 4 10 1 8 4 11 1 9 5 8 2 10 6 9 2 11 7 13 am 12 7 16 1 13 7 17 1 14 8 9 1 15 8 12 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 13 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT Z,Z'-1-METHYL-2-(2-CARBAMOYLAZIRIDINO)-GLYOXIME @MOLECULE CUDNEU 35 35 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 -8.4067 -6.2596 13.6657 SI 1 UNCH 0.3220 2 O1 -9.0065 -4.4194 15.9097 O.3 1 UNCH -0.5600 3 O2 -9.9670 -3.7540 12.3324 O.3 1 UNCH -0.6800 4 C1 -9.9981 -7.1998 13.3526 C.3 1 UNCH -0.0805 5 C2 -7.3432 -7.1339 14.9430 C.3 1 UNCH -0.0805 6 C3 -7.4527 -6.0417 12.0663 C.3 1 UNCH -0.0805 7 C4 -8.8829 -4.3786 14.4605 C.3 1 UNCH 0.1995 8 C5 -7.6593 -3.4483 14.1945 C.3 1 UNCH 0.0000 9 C6 -7.9295 -2.0124 14.6552 C.3 1 UNCH 0.0000 10 C7 -9.1904 -1.4378 14.0165 C.3 1 UNCH 0.0000 11 C8 -10.4051 -2.3425 14.2287 C.3 1 UNCH 0.0000 12 C9 -10.1415 -3.7794 13.7522 C.3 1 UNCH 0.2800 13 C10 -10.1464 -5.0622 16.4569 C.3 1 UNCH 0.2800 14 H1 -10.7534 -3.3308 11.9462 H 1 UNCH 0.4000 15 H11 -9.7786 -8.1907 12.9433 H 1 UNCH 0.0000 16 H12 -10.6276 -6.6700 12.6318 H 1 UNCH 0.0000 17 H13 -10.5723 -7.3364 14.2722 H 1 UNCH 0.0000 18 H21 -7.8920 -7.2738 15.8785 H 1 UNCH 0.0000 19 H22 -6.4422 -6.5518 15.1573 H 1 UNCH 0.0000 20 H23 -7.0362 -8.1181 14.5769 H 1 UNCH 0.0000 21 H31 -7.2352 -7.0160 11.6181 H 1 UNCH 0.0000 22 H32 -8.0256 -5.4569 11.3415 H 1 UNCH 0.0000 23 H33 -6.5002 -5.5340 12.2439 H 1 UNCH 0.0000 24 H51 -7.4042 -3.4265 13.1283 H 1 UNCH 0.0000 25 H52 -6.7776 -3.8190 14.7328 H 1 UNCH 0.0000 26 H61 -7.0707 -1.3804 14.4012 H 1 UNCH 0.0000 27 H62 -8.0276 -1.9841 15.7471 H 1 UNCH 0.0000 28 H71 -9.3948 -0.4461 14.4360 H 1 UNCH 0.0000 29 H72 -9.0206 -1.2957 12.9422 H 1 UNCH 0.0000 30 H81 -11.2529 -1.9177 13.6779 H 1 UNCH 0.0000 31 H82 -10.6772 -2.3394 15.2902 H 1 UNCH 0.0000 32 H91 -11.0277 -4.3904 13.9534 H 1 UNCH 0.0000 33 H101 -10.1937 -6.1133 16.1706 H 1 UNCH 0.0000 34 H102 -10.0606 -5.0196 17.5467 H 1 UNCH 0.0000 35 H103 -11.0698 -4.5492 16.1797 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 7 1 6 2 13 1 7 3 12 1 8 3 14 1 9 4 15 1 10 4 16 1 11 4 17 1 12 5 18 1 13 5 19 1 14 5 20 1 15 6 21 1 16 6 22 1 17 6 23 1 18 7 8 1 19 7 12 1 20 8 9 1 21 8 24 1 22 8 25 1 23 9 10 1 24 9 26 1 25 9 27 1 26 10 11 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 30 1 31 11 31 1 32 12 32 1 33 13 33 1 34 13 34 1 35 13 35 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-TRIMETHYLSILYL-TRANS-2-METHOXY-CYCLOHEXANOL @MOLECULE CUDPAS 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.6500 -7.0282 14.6685 N.2 1 CUDP -0.6200 2 C2 -8.4295 -6.1672 15.6857 C.2 1 CUDP 0.1600 3 C3 -8.4616 -4.7920 15.5489 C.2 1 CUDP -0.1500 4 C4 -8.7204 -4.2531 14.2851 C.2 1 CUDP 0.0862 5 C5 -8.9198 -5.1097 13.2036 C.2 1 CUDP 0.0825 6 C6 -8.8790 -6.4748 13.4528 C.2 1 CUDP 0.1600 7 O7 -9.1333 -4.7224 11.9116 O.3 1 CUDP -0.5325 8 C8 -8.8081 -2.7918 14.1699 C.2 1 CUDP 0.5288 9 N9 -8.0140 -1.8188 14.5078 N.2 1 CUDP -0.8000 10 O10 -6.8082 -2.1949 15.0372 O.3 1 CUDP -0.6500 11 N11 -10.0274 -2.2522 13.5585 N.2 1 CUDP 0.8750 12 O12 -11.0231 -2.1167 14.2902 O.3 1 CUDP -0.5200 13 O13 -10.0028 -2.0935 12.3224 O.2 1 CUDP -0.5200 14 H1 -8.2205 -6.6240 16.6483 H 1 CUDP 0.1500 15 H2 -8.2759 -4.1425 16.3998 H 1 CUDP 0.1500 16 H3 -9.0291 -7.1852 12.6451 H 1 CUDP 0.1500 17 H4 -8.9776 -3.7617 11.8043 H 1 CUDP 0.4500 @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 14 1 5 3 4 2 6 3 15 1 7 4 5 1 8 4 8 1 9 5 6 2 10 5 7 1 11 6 16 1 12 7 17 1 13 8 9 2 14 8 11 am 15 9 10 1 16 11 12 1 17 11 13 2 @SUBSTRUCTURE 1 CUDP 1 @COMMENT COMMENT FURO(2,3-C)PYRIDINIUM 3-HYDROXYPYRIDINE-4-NITROLATE @MOLECULE CUDPOG 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -11.5579 -5.0093 15.1031 S.2 1 UNCH -0.3800 2 N1 -8.9937 -3.9752 15.2997 N.3 1 UNCH -0.4771 3 N3 -10.3882 -3.5872 17.0521 N.2 1 UNCH -0.2110 4 N4 -9.3545 -2.9199 17.2995 N.2 1 UNCH -0.2460 5 C2 -10.2680 -4.2061 15.8216 C.2 1 UNCH 0.6510 6 C5 -8.4150 -2.9689 16.1520 C.3 1 UNCH 0.5461 7 C6 -7.0442 -3.3307 16.7317 C.3 1 UNCH 0.0000 8 C7 -8.4364 -1.5515 15.5587 C.3 1 UNCH 0.0000 9 C8 -8.3188 -4.6386 14.2335 C.2 1 UNCH 0.1170 10 C9 -8.6139 -5.9683 13.8972 C.2 1 UNCH -0.1500 11 C10 -7.9421 -6.6337 12.8639 C.2 1 UNCH -0.1500 12 C11 -6.9452 -5.9849 12.1482 C.2 1 UNCH -0.1500 13 C12 -6.6156 -4.6764 12.4759 C.2 1 UNCH -0.1500 14 C13 -7.2906 -4.0164 13.5115 C.2 1 UNCH -0.1500 15 H9 -9.3396 -6.5498 14.4571 H 1 UNCH 0.1500 16 H10 -8.1974 -7.6647 12.6309 H 1 UNCH 0.1500 17 H11 -6.4234 -6.4989 11.3455 H 1 UNCH 0.1500 18 H12 -5.8331 -4.1607 11.9245 H 1 UNCH 0.1500 19 H13 -6.9910 -2.9952 13.7042 H 1 UNCH 0.1500 20 H61 -8.2183 -0.8042 16.3313 H 1 UNCH 0.0000 21 H62 -9.4227 -1.3107 15.1445 H 1 UNCH 0.0000 22 H63 -7.7031 -1.4084 14.7635 H 1 UNCH 0.0000 23 H71 -6.7517 -2.6224 17.5158 H 1 UNCH 0.0000 24 H72 -7.0595 -4.3290 17.1848 H 1 UNCH 0.0000 25 H73 -6.2558 -3.3215 15.9740 H 1 UNCH 0.0000 @BOND 1 1 5 2 2 2 5 1 3 2 6 1 4 2 9 1 5 3 4 2 6 3 5 1 7 4 6 1 8 6 7 1 9 6 8 1 10 7 23 1 11 7 24 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 22 1 16 9 10 2 17 9 14 1 18 10 11 1 19 10 15 1 20 11 12 2 21 11 16 1 22 12 13 1 23 12 17 1 24 13 14 2 25 13 18 1 26 14 19 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3,3-DIMETHYL-4-PHENYL-CDELTA-1--TRIAZOLINE-5-THIONE @MOLECULE CUDREY 11 11 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.4713 -5.3089 13.5870 S.3 1 CUDR -0.1330 2 N1 -8.3073 -3.5699 15.0514 N.2 1 CUDR -0.6830 3 N2 -10.6252 -3.6557 15.3492 N.3 1 CUDR -0.7320 4 C1 -9.5138 -4.0647 14.7780 C.2 1 CUDR 0.8250 5 C2 -7.2967 -4.1672 14.3175 C.2 1 CUDR 0.1830 6 C3 -7.7611 -5.1417 13.4662 C.2 1 CUDR -0.1100 7 H1 -8.1714 -2.8292 15.7340 H 1 CUDR 0.4500 8 H2 -6.2605 -3.8663 14.4343 H 1 CUDR 0.1500 9 H3 -7.1937 -5.7616 12.7834 H 1 CUDR 0.1500 10 H4 -10.6100 -2.9245 16.0425 H 1 CUDR 0.4500 11 H5 -11.4816 -4.1094 15.0576 H 1 CUDR 0.4500 @BOND 1 1 6 1 2 1 4 1 3 2 7 1 4 2 5 1 5 2 4 2 6 3 11 1 7 3 10 1 8 3 4 am 9 5 8 1 10 5 6 2 11 6 9 1 @SUBSTRUCTURE 1 CUDR 1 @COMMENT COMMENT 2-AMINOTHIAZOLIUM TRICHLOROACETATE (AT -120 DEG.C) @MOLECULE CUFFAK 37 41 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -12.1032 -1.4750 18.5715 O.3 1 UNCH -0.5325 2 C17 -6.6832 -7.2554 15.8273 C.2 1 UNCH -0.1500 3 O2 -6.9161 -0.4794 10.8681 O.3 1 UNCH -0.5325 4 C18 -6.3547 -5.9427 16.2064 C.2 1 UNCH -0.1500 5 O3 -8.9625 -1.3701 15.0092 O.3 1 UNCH -0.1650 6 C19 -7.1477 -4.8625 15.8054 C.2 1 UNCH -0.1500 7 O4 -10.1804 -5.0998 13.7439 O.3 1 UNCH -0.4300 8 C20 -9.7832 -6.4011 13.8501 C.2 1 UNCH 0.6338 9 O5 -10.3299 -7.3669 13.3573 O.2 1 UNCH -0.5700 10 H1 -11.8463 -0.5382 18.5828 H 1 UNCH 0.4500 11 C1 -9.8492 -2.1128 15.7517 C.2 1 UNCH 0.0825 12 H2 -6.6850 -0.9104 10.0287 H 1 UNCH 0.4500 13 C2 -10.5116 -1.4264 16.7736 C.2 1 UNCH -0.1500 14 H3 -10.3041 -0.3725 16.9284 H 1 UNCH 0.1500 15 C3 -11.4296 -2.1034 17.5668 C.2 1 UNCH 0.0825 16 H4 -12.4127 -3.9685 17.9831 H 1 UNCH 0.1500 17 C4 -11.6905 -3.4509 17.3572 C.2 1 UNCH -0.1500 18 H5 -11.2366 -5.1933 16.1980 H 1 UNCH 0.1500 19 C5 -11.0207 -4.1367 16.3422 C.2 1 UNCH -0.1500 20 H6 -8.3418 -4.6729 11.8634 H 1 UNCH 0.1500 21 C6 -10.0858 -3.4738 15.5252 C.2 1 UNCH -0.1435 22 H7 -7.3026 -3.0705 10.3293 H 1 UNCH 0.1500 23 C7 -9.2915 -4.1907 14.4505 C.3 1 UNCH 0.7105 24 H8 -7.8197 0.0696 13.2217 H 1 UNCH 0.1500 25 C8 -8.6939 -3.2238 13.4457 C.2 1 UNCH -0.1435 26 H9 -8.0790 -8.5098 14.7400 H 1 UNCH 0.1500 27 C9 -8.2378 -3.6363 12.1786 C.2 1 UNCH -0.1500 28 H10 -6.0545 -8.0828 16.1496 H 1 UNCH 0.1500 29 C10 -7.6433 -2.7260 11.3011 C.2 1 UNCH -0.1500 30 H11 -5.4732 -5.7659 16.8198 H 1 UNCH 0.1500 31 C11 -7.4954 -1.4001 11.6896 C.2 1 UNCH 0.0825 32 H12 -6.8886 -3.8496 16.1024 H 1 UNCH 0.1500 33 C12 -7.9376 -0.9710 12.9339 C.2 1 UNCH -0.1500 34 C13 -8.5431 -1.8795 13.8041 C.2 1 UNCH 0.0825 35 C14 -8.2665 -5.1192 15.0246 C.2 1 UNCH -0.1435 36 C15 -8.5752 -6.4143 14.6608 C.2 1 UNCH 0.0862 37 C16 -7.8096 -7.5026 15.0421 C.2 1 UNCH -0.1500 @BOND 1 1 10 1 2 1 15 1 3 2 4 2 4 2 28 1 5 2 37 1 6 3 12 1 7 3 31 1 8 4 6 1 9 4 30 1 10 5 11 1 11 5 34 1 12 6 32 1 13 6 35 2 14 7 8 1 15 7 23 1 16 8 9 2 17 8 36 1 18 11 13 2 19 11 21 1 20 13 14 1 21 13 15 1 22 15 17 2 23 16 17 1 24 17 19 1 25 18 19 1 26 19 21 2 27 20 27 1 28 21 23 1 29 22 29 1 30 23 25 1 31 23 35 1 32 24 33 1 33 25 27 2 34 25 34 1 35 26 37 1 36 27 29 1 37 29 31 2 38 31 33 1 39 33 34 2 40 35 36 1 41 36 37 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT FLUORESCIN METHANOL @MOLECULE CUGBEL 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.5820 -4.4342 15.5876 C.2 1 UNCH 0.1857 2 C2 -9.0482 -3.6074 14.6675 C.2 1 UNCH 0.0650 3 C3 -7.6549 -3.8119 14.2499 C.2 1 UNCH -0.1382 4 C4 -7.0807 -2.9182 13.1698 C.3 1 UNCH 0.1382 5 C5 -5.7498 -3.4166 12.5984 C.3 1 UNCH 0.0000 6 C6 -4.8212 -3.8986 13.7044 C.3 1 UNCH 0.0000 7 C7 -5.4632 -5.0377 14.4966 C.3 1 UNCH 0.1382 8 C8 -6.9084 -4.7821 14.8238 C.2 1 UNCH -0.1238 9 C9 -7.5167 -5.6643 15.8681 C.2 1 UNCH 0.6156 10 N10 -8.8289 -5.4163 16.1671 N.3 1 UNCH -0.5390 11 O11 -10.8623 -4.3111 16.0725 O.3 1 UNCH -0.3567 12 C12 -11.7393 -5.2835 15.4914 C.3 1 UNCH 0.2800 13 C13 -13.1448 -5.0069 15.9907 C.3 1 UNCH 0.0000 14 C14 -9.8325 -2.5519 14.1110 C.1 1 UNCH 0.4921 15 N15 -10.4540 -1.6968 13.6308 N.1 1 UNCH -0.5571 16 O16 -6.8841 -6.5570 16.4194 O.2 1 UNCH -0.5700 17 H4 -6.9353 -1.9138 13.5881 H 1 UNCH 0.0000 18 H41 -7.7829 -2.8249 12.3325 H 1 UNCH 0.0000 19 H5 -5.2708 -2.6128 12.0280 H 1 UNCH 0.0000 20 H51 -5.9365 -4.2381 11.8949 H 1 UNCH 0.0000 21 H6 -3.8697 -4.2361 13.2783 H 1 UNCH 0.0000 22 H61 -4.5908 -3.0635 14.3783 H 1 UNCH 0.0000 23 H7 -5.3963 -5.9664 13.9163 H 1 UNCH 0.0000 24 H71 -4.8822 -5.1870 15.4144 H 1 UNCH 0.0000 25 H10 -9.2377 -5.9834 16.8977 H 1 UNCH 0.3700 26 H12 -11.7185 -5.2097 14.3973 H 1 UNCH 0.0000 27 H121 -11.4362 -6.2935 15.7912 H 1 UNCH 0.0000 28 H13 -13.1837 -5.0634 17.0835 H 1 UNCH 0.0000 29 H131 -13.4605 -3.9960 15.7120 H 1 UNCH 0.0000 30 H132 -13.8553 -5.7263 15.5741 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 10 1 3 1 11 1 4 2 3 1 5 2 14 1 6 3 4 1 7 3 8 2 8 4 5 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 19 1 13 5 20 1 14 6 7 1 15 6 21 1 16 6 22 1 17 7 8 1 18 7 23 1 19 7 24 1 20 8 9 1 21 9 10 am 22 9 16 2 23 10 25 1 24 11 12 1 25 12 13 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 13 30 1 31 14 15 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-ETHOXY-5,6,7,8-TETRAHYDRO-1-HYDROXYISOQUINOLINE-4-CARBONI @MOLECULE CUGGOA 23 22 1 0 0 SMALL USER_CHARGES @ATOM 1 CL2 1.7634 0.1396 9.2881 CL 1 CUGG -0.2900 2 CL4 5.6551 -1.1064 6.5856 CL 1 CUGG -0.1400 3 CL5 4.7804 1.9558 7.9592 CL 1 CUGG -0.2900 4 CL61 3.5357 0.4359 3.9632 CL 1 CUGG -0.2900 5 CL62 5.9475 1.7980 4.9128 CL 1 CUGG -0.2900 6 O11 1.1058 -0.0820 5.9128 O.2 1 CUGG -0.5700 7 O12 -0.4862 -1.0085 7.1506 O.3 1 CUGG -0.6500 8 O61 2.7152 3.3045 5.8126 O.3 1 CUGG -0.5200 9 O62 3.7699 3.4592 3.9042 O.2 1 CUGG -0.5200 10 N6 3.5146 2.8690 4.9687 N.2 1 CUGG 0.7998 11 C1 0.8093 -0.7087 6.9211 C.2 1 CUGG 0.6590 12 C2 1.7781 -1.1484 8.0356 C.3 1 CUGG 0.4892 13 C3 3.1998 -1.3358 7.5175 C.2 1 CUGG -0.2882 14 C4 4.0776 -0.4599 6.9778 C.2 1 CUGG 0.0018 15 C5 3.8774 1.0267 6.6800 C.3 1 CUGG 0.4282 16 C6 4.2003 1.5170 5.2393 C.3 1 CUGG 0.8202 17 C7 1.2954 -2.4477 8.6972 C.3 1 CUGG 0.0000 18 H1 -0.9777 -0.6097 6.4003 H 1 CUGG 0.5000 19 H2 3.5596 -2.3607 7.6344 H 1 CUGG 0.1500 20 H3 2.8357 1.2572 6.9030 H 1 CUGG 0.0000 21 H4 1.2060 -3.2539 7.9589 H 1 CUGG 0.0000 22 H5 1.9875 -2.7860 9.4781 H 1 CUGG 0.0000 23 H6 0.3106 -2.3302 9.1648 H 1 CUGG 0.0000 @BOND 1 1 12 1 2 2 14 1 3 3 15 1 4 4 16 1 5 5 16 1 6 6 11 2 7 7 18 1 8 7 11 1 9 8 10 1 10 9 10 2 11 10 16 1 12 11 12 1 13 12 17 1 14 12 13 1 15 13 19 1 16 13 14 2 17 14 15 1 18 15 20 1 19 15 16 1 20 17 23 1 21 17 22 1 22 17 21 1 @SUBSTRUCTURE 1 CUGG 1 @COMMENT COMMENT (E)-(2RS,5RS)-2,4,5,6,6-PENTACHLORO-2-METHYL-6-NITROHEX-3-E @MOLECULE CUGLOF 28 32 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.8273 -3.6231 13.4854 C.3 1 UNCH 0.0000 2 C2 -7.9780 -4.4559 14.5550 C.3 1 UNCH 0.0000 3 C3 -7.9167 -2.9444 14.9363 C.3 1 UNCH 0.0000 4 C4 -9.3115 -2.4843 14.4324 C.3 1 UNCH 0.0000 5 C5 -10.2551 -3.0246 15.5363 C.3 1 UNCH 0.0000 6 C6 -10.3958 -4.3258 14.7534 C.3 1 UNCH 0.0000 7 C7 -9.1461 -4.8608 15.4886 C.3 1 UNCH 0.2410 8 C8 -9.3231 -3.7399 16.5478 C.3 1 UNCH 0.0000 9 C9 -8.5838 -4.4371 13.1452 C.3 1 UNCH 0.4804 10 C10 -8.0366 -2.9346 16.4574 C.3 1 UNCH 0.0000 11 N1 -8.8625 -5.7820 12.5786 N.2 1 UNCH 0.7998 12 N2 -7.6997 -3.7992 12.1289 N.2 1 UNCH 0.7998 13 N3 -9.1494 -6.2560 15.9868 N.2 1 UNCH 0.7990 14 O1 -8.0927 -6.6995 12.8876 O.3 1 UNCH -0.5200 15 O2 -9.8617 -5.9026 11.8590 O.2 1 UNCH -0.5200 16 O3 -6.4833 -4.0155 12.2087 O.3 1 UNCH -0.5200 17 O4 -8.2312 -3.0600 11.2899 O.2 1 UNCH -0.5200 18 O5 -9.9862 -7.0254 15.5058 O.3 1 UNCH -0.5200 19 O6 -8.3071 -6.5437 16.8430 O.2 1 UNCH -0.5200 20 H1 -10.5602 -3.3346 12.7294 H 1 UNCH 0.0000 21 H2 -7.0398 -4.9921 14.7214 H 1 UNCH 0.0000 22 H3 -7.0781 -2.3885 14.5131 H 1 UNCH 0.0000 23 H4 -9.4381 -1.4452 14.1284 H 1 UNCH 0.0000 24 H5 -11.1441 -2.4745 15.8338 H 1 UNCH 0.0000 25 H6 -11.3506 -4.8462 14.7587 H 1 UNCH 0.0000 26 H7 -9.7567 -3.9972 17.5147 H 1 UNCH 0.0000 27 H8 -7.1959 -3.4339 16.9487 H 1 UNCH 0.0000 28 H9 -8.1566 -1.9255 16.8643 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 1 6 1 3 1 9 1 4 1 20 1 5 2 3 1 6 2 7 1 7 2 9 1 8 2 21 1 9 3 4 1 10 3 10 1 11 3 22 1 12 4 5 1 13 4 23 1 14 5 6 1 15 5 8 1 16 5 24 1 17 6 7 1 18 6 25 1 19 7 8 1 20 7 13 1 21 8 10 1 22 8 26 1 23 9 11 1 24 9 12 1 25 10 27 1 26 10 28 1 27 11 14 1 28 11 15 2 29 12 16 1 30 12 17 2 31 13 18 1 32 13 19 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 6,6,8-TRINITROPENTACYCLO(5.3.0.0-2,5-.0-3,9-.0-4,8-)DECANE @MOLECULE CUJYUB10 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.9639 -6.3149 14.4015 S.3 1 CUJY -0.3710 2 O1 -11.6433 -4.7291 12.6864 O.3 1 CUJY -0.3370 3 C1 -7.4970 -4.3324 14.7922 C.2 1 CUJY -0.1500 4 C2 -6.4854 -3.6119 15.4130 C.2 1 CUJY -0.1500 5 C3 -6.7947 -2.4117 16.0318 C.2 1 CUJY -0.1500 6 C4 -8.1070 -1.9561 16.0245 C.2 1 CUJY 0.2110 7 C5 -10.4721 -2.1293 15.4930 C.3 1 CUJY 0.4880 8 C6 -8.8134 -3.8491 14.8086 C.2 1 CUJY 0.4472 9 C7 -9.8974 -4.5839 14.0969 C.2 1 CUJY 0.5048 10 C8 -11.5468 -6.4264 15.2652 C.3 1 CUJY 0.2300 11 N1 -9.0965 -2.6675 15.4311 N.2 1 CUJY -0.2100 12 N2 -10.6964 -3.9157 13.3175 N.2 1 CUJY -0.5130 13 H1 -12.0317 -4.1515 12.0001 H 1 CUJY 0.4000 14 H2 -7.2468 -5.2600 14.2791 H 1 CUJY 0.1500 15 H3 -5.4599 -3.9801 15.4022 H 1 CUJY 0.1500 16 H4 -6.0134 -1.8282 16.5159 H 1 CUJY 0.1500 17 H5 -8.3735 -1.0140 16.4979 H 1 CUJY 0.1500 18 H6 -11.1676 -2.9385 15.7271 H 1 CUJY 0.0000 19 H7 -10.6916 -1.6483 14.5372 H 1 CUJY 0.0000 20 H8 -10.5358 -1.3888 16.2956 H 1 CUJY 0.0000 21 H9 -11.6618 -7.4351 15.6712 H 1 CUJY 0.0000 22 H10 -11.5795 -5.7142 16.0942 H 1 CUJY 0.0000 23 H11 -12.3836 -6.2331 14.5906 H 1 CUJY 0.0000 @BOND 1 1 10 1 2 1 9 1 3 2 13 1 4 2 12 1 5 3 14 1 6 3 8 1 7 3 4 2 8 4 15 1 9 4 5 1 10 5 16 1 11 5 6 2 12 6 17 1 13 6 11 1 14 7 20 1 15 7 19 1 16 7 18 1 17 7 11 1 18 8 11 2 19 8 9 1 20 9 12 2 21 10 23 1 22 10 22 1 23 10 21 1 @SUBSTRUCTURE 1 CUJY 1 @COMMENT COMMENT 2-((HYDROXYIMINO)(METHYLTHIO)METHYL)-1-METHYLPYRIDINIUM CHL @MOLECULE CULGEV10 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.3294 -3.2410 17.1700 S.1 1 CUKC 1.3328 2 N1 -8.4894 -3.3657 15.4742 N.3 1 CUKC -0.4520 3 O1 -9.6336 -3.2333 17.8034 O.2 1 CUKC -0.6500 4 O2 -7.3158 -4.1902 17.5844 O.2 1 CUKC -0.6500 5 O3 -9.8269 -3.0057 15.1563 O.3 1 CUKC -0.0650 6 C1 -9.4520 -4.3955 15.0546 C.3 1 CUKC 0.3110 7 C2 -9.3412 -4.9887 13.6780 C.2 1 CUKC -0.0320 8 C3 -10.4078 -4.9241 12.7646 C.2 1 CUKC -0.1500 9 C4 -10.3102 -5.4896 11.4904 C.2 1 CUKC -0.1500 10 C5 -9.1399 -6.1364 11.1038 C.2 1 CUKC -0.1500 11 C6 -8.0695 -6.2174 11.9897 C.2 1 CUKC -0.1500 12 C7 -8.1722 -5.6503 13.2624 C.2 1 CUKC -0.1500 13 C8 -7.6413 -1.6071 17.2902 C.3 1 CUKC 0.1052 14 H1 -9.7817 -5.0594 15.8484 H 1 CUKC 0.1000 15 H2 -11.3309 -4.4220 13.0487 H 1 CUKC 0.1500 16 H3 -11.1483 -5.4238 10.8012 H 1 CUKC 0.1500 17 H4 -9.0617 -6.5763 10.1130 H 1 CUKC 0.1500 18 H5 -7.1531 -6.7210 11.6923 H 1 CUKC 0.1500 19 H6 -7.3246 -5.7219 13.9427 H 1 CUKC 0.1500 20 H7 -7.4578 -1.3954 18.3458 H 1 CUKC 0.0000 21 H8 -8.3582 -0.8893 16.8874 H 1 CUKC 0.0000 22 H9 -6.7007 -1.5760 16.7371 H 1 CUKC 0.0000 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 13 1 5 2 5 1 6 2 6 1 7 5 6 1 8 6 7 1 9 6 14 1 10 7 8 2 11 7 12 1 12 8 9 1 13 8 15 1 14 9 10 2 15 9 16 1 16 10 11 1 17 10 17 1 18 11 12 2 19 11 18 1 20 12 19 1 21 13 20 1 22 13 21 1 23 13 22 1 @SUBSTRUCTURE 1 CUKC 1 @COMMENT COMMENT (S,S)-(-)-2-METHYLSULFONYL-3-PHENYLOXAZIRIDINE (ABSOLUTE CO @MOLECULE CULHIA10 39 40 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -11.4630 -3.6374 15.6609 C.3 1 UNCH 0.2700 2 C2 -12.5660 -4.3952 16.4004 C.3 1 UNCH 0.0000 3 C3 -12.0557 -4.9677 17.7161 C.3 1 UNCH 0.0000 4 C4 -10.7913 -5.7836 17.4816 C.3 1 UNCH 0.0000 5 C5 -9.7445 -4.9837 16.7026 C.3 1 UNCH 0.2700 6 N1 -10.2853 -4.4936 15.4215 N.3 1 UNCH -0.8100 7 C6 -9.2658 -3.7268 14.6629 C.3 1 UNCH 0.2700 8 C7 -8.1410 -4.6138 14.1070 C.3 1 UNCH 0.2560 9 N2 -7.1468 -3.8893 13.1994 N.3 1 UNCH -0.0180 10 C8 -7.8160 -3.4652 11.9019 C.3 1 UNCH 0.2560 11 C9 -6.8297 -2.8639 10.9062 C.3 1 UNCH 0.0000 12 C10 -5.6825 -3.8208 10.6097 C.3 1 UNCH 0.0000 13 C11 -5.0049 -4.2642 11.8996 C.3 1 UNCH 0.0000 14 C12 -6.0157 -4.8542 12.8741 C.3 1 UNCH 0.2560 15 O1 -6.6483 -2.7958 13.8604 O.3 1 UNCH -0.7500 16 H1 -11.8748 -3.2977 14.7027 H 1 UNCH 0.0000 17 H2 -11.1839 -2.7418 16.2318 H 1 UNCH 0.0000 18 H3 -13.4112 -3.7245 16.5925 H 1 UNCH 0.0000 19 H4 -12.9411 -5.2092 15.7672 H 1 UNCH 0.0000 20 H5 -12.8269 -5.5921 18.1802 H 1 UNCH 0.0000 21 H6 -11.8398 -4.1490 18.4134 H 1 UNCH 0.0000 22 H7 -11.0426 -6.6964 16.9265 H 1 UNCH 0.0000 23 H8 -10.3731 -6.1006 18.4438 H 1 UNCH 0.0000 24 H9 -8.8933 -5.6500 16.5279 H 1 UNCH 0.0000 25 H10 -9.3855 -4.1491 17.3192 H 1 UNCH 0.0000 26 H11 -8.8496 -2.9199 15.2792 H 1 UNCH 0.0000 27 H12 -9.7694 -3.2445 13.8190 H 1 UNCH 0.0000 28 H13 -8.5435 -5.4465 13.5185 H 1 UNCH 0.0000 29 H14 -7.5318 -5.0158 14.9239 H 1 UNCH 0.0000 30 H15 -8.3002 -4.3583 11.4916 H 1 UNCH 0.0000 31 H16 -8.5731 -2.7202 12.1605 H 1 UNCH 0.0000 32 H17 -6.4248 -1.9261 11.3055 H 1 UNCH 0.0000 33 H18 -7.3526 -2.6155 9.9761 H 1 UNCH 0.0000 34 H19 -6.0644 -4.6982 10.0735 H 1 UNCH 0.0000 35 H20 -4.9524 -3.3354 9.9527 H 1 UNCH 0.0000 36 H21 -4.4991 -3.4065 12.3588 H 1 UNCH 0.0000 37 H22 -4.2331 -5.0084 11.6742 H 1 UNCH 0.0000 38 H23 -6.4830 -5.7554 12.4604 H 1 UNCH 0.0000 39 H24 -5.5334 -5.0992 13.8270 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 7 1 18 7 8 1 19 7 26 1 20 7 27 1 21 8 9 1 22 8 28 1 23 8 29 1 24 9 10 1 25 9 14 1 26 9 15 1 27 10 11 1 28 10 30 1 29 10 31 1 30 11 12 1 31 11 32 1 32 11 33 1 33 12 13 1 34 12 34 1 35 12 35 1 36 13 14 1 37 13 36 1 38 13 37 1 39 14 38 1 40 14 39 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-(2-(PIPERIDINO)ETHYL)PIPERIDINE N-OXIDE TRIHYDRATE 1,2-DI @MOLECULE CULVEK 29 29 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -9.2832 -6.1497 16.1521 P 1 UNCH 1.5584 2 CL1 -7.4161 -6.8199 16.4168 CL 1 UNCH -0.3160 3 O1 -9.4305 -4.8785 17.1294 O.3 1 UNCH -0.5512 4 O2 -10.3070 -7.2201 16.3638 O.2 1 UNCH -0.7000 5 O3 -9.3001 -5.4880 14.6853 O.3 1 UNCH -0.5512 6 C1 -8.6487 -3.7311 16.8615 C.3 1 UNCH 0.2800 7 C2 -8.8967 -3.1871 15.4347 C.3 1 UNCH 0.0000 8 C3 -8.5253 -4.3220 14.4310 C.3 1 UNCH 0.2800 9 C4 -10.3676 -2.7482 15.3313 C.3 1 UNCH 0.0000 10 C5 -7.9962 -1.9533 15.2393 C.3 1 UNCH 0.0000 11 C6 -8.6206 -3.9983 12.9131 C.3 1 UNCH 0.0000 12 C7 -7.6736 -4.9294 12.1356 C.3 1 UNCH 0.0000 13 C8 -10.0219 -4.1550 12.3103 C.3 1 UNCH 0.0000 14 H1 -7.5910 -3.9720 17.0172 H 1 UNCH 0.0000 15 H2 -8.9090 -2.9765 17.6126 H 1 UNCH 0.0000 16 H3 -7.4763 -4.5789 14.6298 H 1 UNCH 0.0000 17 H4 -11.0531 -3.6018 15.3277 H 1 UNCH 0.0000 18 H5 -10.6453 -2.1083 16.1773 H 1 UNCH 0.0000 19 H6 -10.5460 -2.1582 14.4275 H 1 UNCH 0.0000 20 H7 -8.1609 -1.2169 16.0347 H 1 UNCH 0.0000 21 H8 -8.1954 -1.4470 14.2897 H 1 UNCH 0.0000 22 H9 -6.9362 -2.2299 15.2588 H 1 UNCH 0.0000 23 H10 -8.2742 -2.9767 12.7282 H 1 UNCH 0.0000 24 H11 -6.6393 -4.8023 12.4729 H 1 UNCH 0.0000 25 H12 -7.9479 -5.9815 12.2684 H 1 UNCH 0.0000 26 H13 -7.6989 -4.7048 11.0637 H 1 UNCH 0.0000 27 H14 -10.7529 -3.4952 12.7777 H 1 UNCH 0.0000 28 H15 -10.3895 -5.1830 12.3978 H 1 UNCH 0.0000 29 H16 -10.0062 -3.9052 11.2431 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 1 5 1 5 3 6 1 6 5 8 1 7 6 7 1 8 6 14 1 9 6 15 1 10 7 8 1 11 7 9 1 12 7 10 1 13 8 11 1 14 8 16 1 15 9 17 1 16 9 18 1 17 9 19 1 18 10 20 1 19 10 21 1 20 10 22 1 21 11 12 1 22 11 13 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT TRANS-2-CHLORO-4-ISOPROPYL-5,5-DIMETHYL-1,3,2LAMBDA-5--DIOX @MOLECULE CUNVAI 29 29 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -10.2201 -1.5821 12.9513 C.2 1 CUNV 0.1330 2 C2 -9.3883 -1.1775 14.0000 C.2 1 CUNV -0.1500 3 C3 -8.7855 -2.1568 14.8123 C.2 1 CUNV 0.1330 4 C4 -8.9793 -3.5386 14.5850 C.2 1 CUNV 0.1000 5 C5 -9.8492 -3.8993 13.5375 C.2 1 CUNV -0.1500 6 C6 -10.4571 -2.9398 12.7189 C.2 1 CUNV -0.1500 7 C9 -7.9261 -6.7209 15.7904 C.2 1 CUNV 0.3890 8 C20 -7.9212 -8.1565 15.2992 C.2 1 CUNV 0.5090 9 O21 -6.9885 -8.8884 15.6041 O.2 1 CUNV -0.5700 10 N2 -10.8557 -0.5744 12.0920 N.2 1 CUNV 0.9070 11 N1 -7.9343 -1.6952 15.9129 N.2 1 CUNV 0.9070 12 N7 -8.4420 -4.5340 15.4426 N.3 1 CUNV -0.4580 13 N8 -8.4848 -5.8276 15.0252 N.2 1 CUNV -0.4920 14 O3 -10.5568 0.6118 12.2842 O.3 1 CUNV -0.5200 15 O4 -11.6482 -0.9722 11.2276 O.2 1 CUNV -0.5200 16 O2 -8.1563 -0.5680 16.3747 O.3 1 CUNV -0.5200 17 O1 -7.0399 -2.4580 16.3114 O.2 1 CUNV -0.5200 18 C10 -7.2457 -6.4641 17.1077 C.3 1 CUNV 0.0610 19 C22 -9.0826 -8.5858 14.4524 C.3 1 CUNV 0.0610 20 H2 -9.2117 -0.1191 14.1887 H 1 CUNV 0.1500 21 H5 -10.0633 -4.9507 13.3485 H 1 CUNV 0.1500 22 H6 -11.1119 -3.2730 11.9150 H 1 CUNV 0.1500 23 H7 -7.5983 -4.2107 15.9382 H 1 CUNV 0.4000 24 H101 -7.2140 -7.3764 17.7097 H 1 CUNV 0.0000 25 H102 -7.7859 -5.7060 17.6808 H 1 CUNV 0.0000 26 H103 -6.2240 -6.1217 16.9227 H 1 CUNV 0.0000 27 H221 -9.0382 -8.0910 13.4793 H 1 CUNV 0.0000 28 H222 -10.0209 -8.3472 14.9597 H 1 CUNV 0.0000 29 H223 -9.0393 -9.6681 14.3005 H 1 CUNV 0.0000 @BOND 1 1 10 1 2 1 6 1 3 1 2 2 4 2 20 1 5 2 3 1 6 3 11 1 7 3 4 2 8 4 12 1 9 4 5 1 10 5 21 1 11 5 6 2 12 6 22 1 13 7 18 1 14 7 13 2 15 7 8 1 16 8 19 1 17 8 9 2 18 10 15 2 19 10 14 1 20 11 17 2 21 11 16 1 22 12 23 1 23 12 13 1 24 18 26 1 25 18 25 1 26 18 24 1 27 19 29 1 28 19 28 1 29 19 27 1 @SUBSTRUCTURE 1 CUNV 1 @COMMENT COMMENT (E)-2,3-BUTANEDIONE-2',4'-DINITROPHENYLHYDRAZONE @MOLECULE CUNVEM 29 29 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -8.2441 -1.3553 13.8609 CL 1 CUNV -0.2273 2 S1 -7.1509 -3.6455 16.0887 S.3 1 CUNV -0.3710 3 O2 -10.8890 -3.3256 13.6066 O.3 1 CUNV -0.4300 4 O1 -11.6743 -1.5381 14.8283 O.2 1 CUNV -0.5700 5 N1 -10.5980 -4.9614 16.8452 N.1 1 CUNV -0.5571 6 C1 -9.3798 -2.1572 14.9964 C.3 1 CUNV 0.2273 7 C2 -8.8679 -3.1966 16.0057 C.3 1 CUNV 0.2460 8 C3 -9.1763 -1.7703 16.4451 C.3 1 CUNV -0.2000 9 C4 -9.8138 -4.1865 16.4830 C.1 1 CUNV 0.4521 10 C5 -10.7743 -2.2880 14.4783 C.2 1 CUNV 0.7200 11 C6 -12.2115 -3.5114 13.1001 C.3 1 CUNV 0.2800 12 C7 -6.9269 -5.1286 15.0165 C.3 1 CUNV 0.2300 13 C8 -7.2266 -6.3987 15.8229 C.3 1 CUNV 0.0000 14 C9 -7.7774 -5.0907 13.7435 C.3 1 CUNV 0.0000 15 C10 -5.4408 -5.1393 14.6157 C.3 1 CUNV 0.0000 16 H61 -12.1963 -4.3674 12.4199 H 1 CUNV 0.0000 17 H62 -12.5344 -2.6284 12.5398 H 1 CUNV 0.0000 18 H63 -12.9071 -3.7296 13.9165 H 1 CUNV 0.0000 19 H81 -6.6277 -6.4504 16.7397 H 1 CUNV 0.0000 20 H82 -6.9912 -7.2938 15.2344 H 1 CUNV 0.0000 21 H83 -8.2810 -6.4748 16.1014 H 1 CUNV 0.0000 22 H91 -7.5809 -4.1939 13.1477 H 1 CUNV 0.0000 23 H92 -8.8482 -5.1399 13.9592 H 1 CUNV 0.0000 24 H93 -7.5504 -5.9525 13.1039 H 1 CUNV 0.0000 25 H101 -5.1695 -4.2467 14.0390 H 1 CUNV 0.0000 26 H102 -5.2133 -6.0093 13.9879 H 1 CUNV 0.0000 27 H103 -4.7807 -5.1942 15.4898 H 1 CUNV 0.0000 28 H31 -8.3574 -1.1025 16.6912 H 1 CUNV 0.1000 29 H32 -10.0587 -1.5832 17.0504 H 1 CUNV 0.1000 @BOND 1 1 6 1 2 2 7 1 3 2 12 1 4 3 10 1 5 3 11 1 6 4 10 2 7 5 9 3 8 6 7 1 9 6 8 1 10 6 10 1 11 7 8 1 12 7 9 1 13 8 28 1 14 8 29 1 15 11 16 1 16 11 17 1 17 11 18 1 18 12 13 1 19 12 14 1 20 12 15 1 21 13 19 1 22 13 20 1 23 13 21 1 24 14 22 1 25 14 23 1 26 14 24 1 27 15 25 1 28 15 26 1 29 15 27 1 @SUBSTRUCTURE 1 CUNV 1 @COMMENT COMMENT METHYL 2-T-BUTYLTHIO-1-CHLORO-2-CYANO-1-CYCLOPROPANECARBOXY @MOLECULE CURZIY 24 26 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.9541 -3.3456 14.8147 S.1 1 CURJ 1.0896 2 O1 -9.6395 -6.0227 12.1028 O.3 1 CURJ -0.2960 3 O2 -9.7583 -2.2609 13.8747 O.2 1 CURJ -0.6500 4 O3 -10.6247 -3.1318 16.0816 O.2 1 CURJ -0.6500 5 C1 -10.7243 -4.7648 13.9837 C.3 1 CURJ 0.2002 6 C3 -8.3896 -4.2173 15.1289 C.3 1 CURJ 0.1052 7 C4 -8.5894 -5.5521 14.3498 C.3 1 CURJ 0.0950 8 C5 -8.6733 -5.2791 12.8544 C.3 1 CURJ -0.0470 9 C6 -10.0530 -4.7544 12.6289 C.3 1 CURJ -0.0470 10 C7 -10.0507 -5.9497 14.7065 C.3 1 CURJ 0.0000 11 C9 -6.8780 -2.2690 15.6974 C.3 1 CURJ 0.0000 12 C8 -7.1457 -3.4238 14.7409 C.3 1 CURJ 0.0000 13 H1 -11.8117 -4.7224 13.9971 H 1 CURJ 0.0000 14 H3 -8.3733 -4.4426 16.2029 H 1 CURJ 0.0000 15 H4 -7.8523 -6.3166 14.6061 H 1 CURJ 0.0000 16 H5 -7.8142 -4.8619 12.3559 H 1 CURJ 0.1000 17 H6 -10.2503 -3.9301 11.9624 H 1 CURJ 0.1000 18 H71 -10.2364 -5.9690 15.7854 H 1 CURJ 0.0000 19 H72 -10.3366 -6.9163 14.2777 H 1 CURJ 0.0000 20 H91 -5.9601 -1.7470 15.4086 H 1 CURJ 0.0000 21 H912 -6.7514 -2.6311 16.7227 H 1 CURJ 0.0000 22 H93 -7.6945 -1.5412 15.6889 H 1 CURJ 0.0000 23 H81 -6.2755 -4.0907 14.7560 H 1 CURJ 0.0000 24 H82 -7.2258 -3.0248 13.7241 H 1 CURJ 0.0000 @BOND 1 1 3 2 2 1 4 2 3 1 5 1 4 1 6 1 5 2 8 1 6 2 9 1 7 5 9 1 8 5 10 1 9 5 13 1 10 6 7 1 11 6 12 1 12 6 14 1 13 7 8 1 14 7 10 1 15 7 15 1 16 8 9 1 17 8 16 1 18 9 17 1 19 10 18 1 20 10 19 1 21 11 12 1 22 11 20 1 23 11 21 1 24 11 22 1 25 12 23 1 26 12 24 1 @SUBSTRUCTURE 1 CURJ 1 @COMMENT COMMENT ENDO-3-ETHYL-EXO-5,6-EPOXY-2-THIABICYCLO(2.2.1)HEPTANE-2,2- @MOLECULE CUVFOO 24 23 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 1.8355 -0.9925 0.3674 O.2 1 UNCH -0.9000 2 O2 0.8867 -1.5595 2.3986 O.3 1 UNCH -0.9000 3 C1 0.9745 -1.4797 1.1287 C.2 1 UNCH 0.9060 4 C2 -0.2997 -2.0991 0.4939 C.3 1 UNCH 0.3970 5 N1 -1.3713 -2.2257 1.5702 N.3 1 UNCH -0.8530 6 C3 -0.8115 -1.3269 -0.7155 C.3 1 UNCH 0.2300 7 S1 -1.5326 0.2886 -0.2335 S.3 1 UNCH -0.2300 8 S2 -0.9906 1.5017 -1.8018 S.3 1 UNCH -0.2300 9 C4 0.7979 1.8117 -1.5219 C.3 1 UNCH 0.2300 10 C5 1.1064 2.4536 -0.1774 C.3 1 UNCH 0.0610 11 C6 2.5743 2.7547 -0.0776 C.2 1 UNCH 0.6590 12 O3 3.3855 2.7905 -0.9877 O.2 1 UNCH -0.5700 13 O4 2.9432 3.0631 1.1817 O.3 1 UNCH -0.6500 14 H1 -0.0501 -3.1280 0.2108 H 1 UNCH 0.0000 15 H2 -1.9449 -1.3775 1.6187 H 1 UNCH 0.4500 16 H3 -0.7742 -2.1830 2.4351 H 1 UNCH 0.4500 17 H4 -1.9082 -3.0903 1.5648 H 1 UNCH 0.4500 18 H5 -0.0064 -1.1883 -1.4436 H 1 UNCH 0.0000 19 H6 -1.6043 -1.8994 -1.2093 H 1 UNCH 0.0000 20 H7 1.3455 0.8721 -1.6492 H 1 UNCH 0.0000 21 H8 1.1257 2.4702 -2.3346 H 1 UNCH 0.0000 22 H9 0.8479 1.7804 0.6456 H 1 UNCH 0.0000 23 H10 0.5599 3.3955 -0.0592 H 1 UNCH 0.0000 24 H11 3.9157 3.1642 1.1245 H 1 UNCH 0.5000 @BOND 1 1 3 2 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 4 14 1 7 5 15 1 8 5 16 1 9 5 17 1 10 6 7 1 11 6 18 1 12 6 19 1 13 7 8 1 14 8 9 1 15 9 10 1 16 9 20 1 17 9 21 1 18 10 11 1 19 10 22 1 20 10 23 1 21 11 12 2 22 11 13 1 23 13 24 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT L-2-AMINO-4,5-DITHIAOCTANEDIOIC ACID 2-DEAMINO-L-CYSTINE,PE @MOLECULE CUVGAB 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 0.2711 1.3119 5.5260 P 1 CUVG 0.9712 2 O1 1.3020 1.8936 4.4238 O.3 1 CUVG -0.7712 3 O2 -0.0504 2.3026 6.5999 O.2 1 CUVG -0.7000 4 O3 2.0710 -0.5619 5.0864 O.3 1 CUVG -0.6800 5 O4 -2.2962 0.7823 5.5242 O.3 1 CUVG -0.6800 6 C1 0.9764 -0.2985 5.9843 C.3 1 CUVG 0.2800 7 C2 -0.1452 -1.3142 5.6934 C.3 1 CUVG 0.0000 8 C3 -0.8660 -0.8272 4.4200 C.3 1 CUVG 0.0000 9 C4 -1.1741 0.6662 4.6333 C.3 1 CUVG 0.2800 10 C5 1.4915 -0.3839 7.4064 C.3 1 CUVG 0.0000 11 C6 -1.5182 1.3869 3.3451 C.3 1 CUVG 0.0000 12 H1 1.1089 2.8194 4.1662 H 1 CUVG 0.5000 13 H3 2.3450 0.3052 4.7161 H 1 CUVG 0.4000 14 H4 -2.1656 1.5969 6.0538 H 1 CUVG 0.4000 15 H21 0.2509 -2.3237 5.5408 H 1 CUVG 0.0000 16 H22 -0.8619 -1.3424 6.5225 H 1 CUVG 0.0000 17 H31 -0.2034 -0.9634 3.5574 H 1 CUVG 0.0000 18 H32 -1.7781 -1.4105 4.2560 H 1 CUVG 0.0000 19 H51 2.2901 0.3486 7.5664 H 1 CUVG 0.0000 20 H52 0.6975 -0.1785 8.1308 H 1 CUVG 0.0000 21 H53 1.9154 -1.3719 7.6145 H 1 CUVG 0.0000 22 H61 -2.4256 0.9733 2.8923 H 1 CUVG 0.0000 23 H62 -1.7119 2.4469 3.5421 H 1 CUVG 0.0000 24 H63 -0.7023 1.3238 2.6189 H 1 CUVG 0.0000 @BOND 1 1 9 1 2 1 6 1 3 1 3 2 4 1 2 1 5 2 12 1 6 4 13 1 7 4 6 1 8 5 14 1 9 5 9 1 10 6 10 1 11 6 7 1 12 7 16 1 13 7 15 1 14 7 8 1 15 8 18 1 16 8 17 1 17 8 9 1 18 9 11 1 19 10 21 1 20 10 20 1 21 10 19 1 22 11 24 1 23 11 23 1 24 11 22 1 @SUBSTRUCTURE 1 CUVG 1 @COMMENT COMMENT 1,2,5-TRIHYDROXY-2,5-DIMETHYLPHOSPHOLANE 1-OXIDE @MOLECULE CUVJOS 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.9250 -4.7746 13.8897 N.3 1 CHGB -0.4820 2 N2 -8.7096 -3.7189 14.4561 N.3 1 CHGB -0.6410 3 C3 -10.1657 -4.0321 14.2807 C.3 1 CHGB 0.5030 4 H11 -6.9143 -4.5764 13.8655 H 1 CHGB 0.3600 5 H21 -8.0096 -5.6747 14.3834 H 1 CHGB 0.3600 6 H12 -8.5035 -3.5598 15.4589 H 1 CHGB 0.4500 7 H22 -8.5181 -2.8200 13.9759 H 1 CHGB 0.4500 8 H13 -10.3745 -4.1295 13.2119 H 1 CHGB 0.0000 9 H23 -10.3896 -4.9543 14.8235 H 1 CHGB 0.0000 10 H33 -10.7262 -3.1954 14.7040 H 1 CHGB 0.0000 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 2 3 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 3 10 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT 1-METHYLHYDRAZINIUM TRIFLUOROACETATE (AT 150 DEG.K) @MOLECULE CUYRAP 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.8829 -4.2706 13.7293 O.3 1 UNCH -0.2800 2 O2 -13.1347 -4.3028 12.0880 O.2 1 UNCH -0.5700 3 O3 -6.4339 -4.1868 12.4835 O.3 1 UNCH -0.3625 4 O4 -7.4251 -4.2251 17.1760 O.3 1 UNCH -0.3625 5 C2 -10.7839 -4.2627 12.3635 C.2 1 UNCH 0.0550 6 C3 -9.4483 -4.2377 12.0048 C.2 1 UNCH -0.1500 7 C4 -7.3171 -4.2070 13.5283 C.2 1 UNCH 0.0825 8 C5 -6.9723 -4.2070 14.8914 C.2 1 UNCH -0.1500 9 C6 -7.9432 -4.2286 15.9057 C.2 1 UNCH 0.0825 10 C7 -9.3034 -4.2511 15.5912 C.2 1 UNCH -0.1500 11 C8 -9.6204 -4.2506 14.2349 C.2 1 UNCH 0.1400 12 C9 -8.6888 -4.2297 13.2085 C.2 1 UNCH 0.0000 13 C10 -12.0091 -4.2808 11.5893 C.2 1 UNCH 0.5940 14 C11 -11.8531 -4.2714 10.0876 C.3 1 UNCH 0.0610 15 C12 -5.0492 -4.1639 12.8076 C.3 1 UNCH 0.2800 16 C13 -8.3579 -4.2463 18.2506 C.3 1 UNCH 0.2800 17 H3 -9.0485 -4.2262 11.0004 H 1 UNCH 0.1500 18 H5 -5.9316 -4.1901 15.2032 H 1 UNCH 0.1500 19 H7 -10.0948 -4.2683 16.3273 H 1 UNCH 0.1500 20 H111 -11.3021 -5.1578 9.7615 H 1 UNCH 0.0000 21 H112 -11.3337 -3.3633 9.7695 H 1 UNCH 0.0000 22 H121 -4.4869 -4.1498 11.8690 H 1 UNCH 0.0000 23 H122 -4.7573 -5.0652 13.3566 H 1 UNCH 0.0000 24 H131 -7.7899 -4.2405 19.1858 H 1 UNCH 0.0000 25 H132 -8.9919 -3.3535 18.2403 H 1 UNCH 0.0000 26 H114 -12.8410 -4.2867 9.6174 H 1 UNCH 0.0000 27 H124 -4.7891 -3.2578 13.3646 H 1 UNCH 0.0000 28 H134 -8.9601 -5.1607 18.2323 H 1 UNCH 0.0000 @BOND 1 1 5 1 2 1 11 1 3 2 13 2 4 3 7 1 5 3 15 1 6 4 9 1 7 4 16 1 8 5 6 2 9 5 13 1 10 6 12 1 11 6 17 1 12 7 8 2 13 7 12 1 14 8 9 1 15 8 18 1 16 9 10 2 17 10 11 1 18 10 19 1 19 11 12 2 20 13 14 1 21 14 20 1 22 14 21 1 23 14 26 1 24 15 22 1 25 15 23 1 26 15 27 1 27 16 24 1 28 16 25 1 29 16 28 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-ACETYL-4,6-DIMETHOXYBENZOFURAN CALEBERTIN A @MOLECULE CYANAM01 5 4 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.6629 -3.9830 13.6271 N.3 1 UNCH -0.9660 2 N2 -8.9020 -5.0695 15.8536 N.1 1 UNCH -0.5571 3 C1 -8.7849 -4.5586 14.8239 C.1 1 UNCH 0.6831 4 H1 -8.1204 -4.4494 12.8944 H 1 UNCH 0.4200 5 H2 -9.4366 -3.4267 13.2521 H 1 UNCH 0.4200 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 3 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT CYANAMIDE (AT 108 DEG.K) @MOLECULE CYGUAN01 32 33 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -12.0017 -3.0646 10.1904 CL 1 CYGU -0.1770 2 N1 -8.6693 -4.3083 14.8823 N.2 1 CYGU -0.6929 3 C1 -7.5194 -3.4519 15.2508 C.3 1 CYGU 0.8586 4 N2 -7.3224 -3.6251 16.6673 N.3 1 CYGU -0.8191 5 C2 -7.5433 -4.8136 17.2470 C.2 1 CYGU 0.5500 6 N3 -8.3272 -5.6984 16.7484 N.2 1 CYGU -0.6510 7 C3 -8.9808 -5.3729 15.6214 C.2 1 CYGU 0.9098 8 C4 -6.2583 -3.9069 14.5105 C.3 1 CYGU 0.0000 9 C5 -7.7901 -1.9634 15.0015 C.3 1 CYGU 0.0000 10 N4 -6.9157 -4.9744 18.4274 N.3 1 CYGU -0.8500 11 N5 -9.9524 -6.2036 15.3109 N.3 1 CYGU -0.7544 12 C6 -9.4273 -4.0093 13.7849 C.2 1 CYGU 0.3490 13 C7 -8.9933 -4.3366 12.4949 C.2 1 CYGU -0.1500 14 C8 -9.7889 -4.0421 11.3825 C.2 1 CYGU -0.1500 15 C9 -11.0254 -3.4230 11.5563 C.2 1 CYGU 0.1770 16 C10 -11.4754 -3.1011 12.8347 C.2 1 CYGU -0.1500 17 C11 -10.6799 -3.3975 13.9453 C.2 1 CYGU -0.1500 18 H1 -6.3182 -3.6904 13.4396 H 1 CYGU 0.0000 19 H2 -6.0964 -4.9852 14.6211 H 1 CYGU 0.0000 20 H3 -5.3675 -3.3990 14.8983 H 1 CYGU 0.0000 21 H4 -7.9101 -1.7404 13.9360 H 1 CYGU 0.0000 22 H5 -6.9629 -1.3457 15.3714 H 1 CYGU 0.0000 23 H6 -8.6975 -1.6329 15.5203 H 1 CYGU 0.0000 24 H7 -6.6208 -3.0300 17.0908 H 1 CYGU 0.4000 25 H8 -5.9686 -4.6282 18.5182 H 1 CYGU 0.4000 26 H9 -7.0039 -5.9094 18.8174 H 1 CYGU 0.4000 27 H10 -10.0902 -6.9675 15.9583 H 1 CYGU 0.4500 28 H11 -10.5309 -6.1175 14.4931 H 1 CYGU 0.4500 29 H12 -8.0426 -4.8394 12.3364 H 1 CYGU 0.1500 30 H13 -9.4420 -4.2993 10.3829 H 1 CYGU 0.1500 31 H14 -12.4404 -2.6155 12.9704 H 1 CYGU 0.1500 32 H15 -11.0383 -3.1319 14.9384 H 1 CYGU 0.1500 @BOND 1 1 15 1 2 2 12 1 3 2 7 2 4 2 3 1 5 3 9 1 6 3 8 1 7 3 4 1 8 4 24 1 9 4 5 am 10 5 10 am 11 5 6 2 12 6 7 am 13 7 11 am 14 8 20 1 15 8 19 1 16 8 18 1 17 9 23 1 18 9 22 1 19 9 21 1 20 10 26 1 21 10 25 1 22 11 28 1 23 11 27 1 24 12 17 2 25 12 13 1 26 13 29 1 27 13 14 2 28 14 30 1 29 14 15 1 30 15 16 2 31 16 31 1 32 16 17 1 33 17 32 1 @SUBSTRUCTURE 1 CYGU 1 @COMMENT COMMENT 4,6-DIAMINO-1-(P-CHLOROPHENYL)-1,2-DIHYDRO-2,2-DIMETHYL-S-T @MOLECULE DABHAP 34 35 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.0187 -7.6751 13.3460 C.2 1 DABH 0.1000 2 C2 -6.7736 -7.1913 13.7626 C.2 1 DABH -0.1500 3 C3 -6.6797 -6.2325 14.7745 C.2 1 DABH -0.1500 4 C4 -7.8436 -5.7851 15.4011 C.2 1 DABH -0.0090 5 C5 -9.0900 -6.3026 15.0422 C.2 1 DABH -0.1500 6 C6 -9.1673 -7.2614 14.0293 C.2 1 DABH -0.1500 7 N7 -8.0913 -8.7190 12.4181 N.3 1 DABH -0.9000 8 S8 -7.7546 -4.5393 16.6739 S.1 1 DABH 1.4970 9 O9 -6.4305 -3.9502 16.6171 O.2 1 DABH -0.6500 10 O10 -8.2055 -5.1937 17.8862 O.2 1 DABH -0.6500 11 N11 -8.8593 -3.4349 16.2477 N.2 1 DABH -0.6380 12 C12 -8.7500 -2.6489 15.2239 C.2 1 DABH 0.4856 13 C13 -7.6502 -2.5720 14.2239 C.2 1 DABH -0.1356 14 C14 -7.7843 -1.6851 13.2210 C.2 1 DABH 0.2477 15 N15 -8.8658 -0.8373 13.0531 N.2 1 DABH -0.6210 16 C16 -9.8114 -0.9006 13.9441 C.2 1 DABH 0.4390 17 N17 -9.7761 -1.7683 15.0007 N.3 1 DABH -0.5000 18 O18 -6.7386 -1.6464 12.3046 O.3 1 DABH -0.3567 19 C19 -6.8708 -0.6400 11.3062 C.3 1 DABH 0.2800 20 C20 -11.0025 0.0091 13.8065 C.3 1 DABH 0.0610 21 H2 -5.8617 -7.5610 13.2998 H 1 DABH 0.1500 22 H3 -5.7029 -5.8580 15.0719 H 1 DABH 0.1500 23 H5 -9.9931 -5.9846 15.5575 H 1 DABH 0.1500 24 H6 -10.1350 -7.6887 13.7780 H 1 DABH 0.1500 25 H7 -7.3126 -8.7513 11.7674 H 1 DABH 0.4000 26 H71 -8.9885 -8.7990 11.9501 H 1 DABH 0.4000 27 H13 -6.7702 -3.1917 14.2948 H 1 DABH 0.1500 28 H17 -10.5310 -1.7774 15.6730 H 1 DABH 0.4000 29 H19 -7.7529 -0.8180 10.6819 H 1 DABH 0.0000 30 H191 -5.9884 -0.6904 10.6613 H 1 DABH 0.0000 31 H192 -6.9025 0.3589 11.7544 H 1 DABH 0.0000 32 H20 -10.8696 0.6966 12.9668 H 1 DABH 0.0000 33 H201 -11.1285 0.5869 14.7265 H 1 DABH 0.0000 34 H202 -11.8993 -0.5938 13.6383 H 1 DABH 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 21 1 6 3 4 2 7 3 22 1 8 4 5 1 9 4 8 1 10 5 6 2 11 5 23 1 12 6 24 1 13 7 25 1 14 7 26 1 15 8 9 2 16 8 10 2 17 8 11 1 18 11 12 2 19 12 13 1 20 12 17 am 21 13 14 2 22 13 27 1 23 14 15 1 24 14 18 1 25 15 16 2 26 16 17 am 27 16 20 1 28 17 28 1 29 18 19 1 30 19 29 1 31 19 30 1 32 19 31 1 33 20 32 1 34 20 33 1 35 20 34 1 @SUBSTRUCTURE 1 DABH 1 @COMMENT COMMENT N-1--(6-METHOXY-2-METHYL-4-PYRIMIDINIUMYL)-SULFANILAMIDE MO @MOLECULE DABLIB 20 22 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.6439 -3.8111 15.5442 C.3 1 UNCH -0.1950 2 C2 -10.4429 -4.2337 14.3550 C.3 1 UNCH 0.1900 3 C3 -8.8840 -4.8330 16.3097 C.3 1 UNCH 0.4634 4 F1 -8.8840 -4.8064 17.6847 F 1 UNCH -0.2317 5 F2 -8.8840 -6.1531 15.9240 F 1 UNCH -0.2317 6 H1 -10.1575 -3.0599 16.1320 H 1 UNCH 0.1000 7 H2 -11.1032 -3.4099 14.0575 H 1 UNCH 0.0000 8 C1B -8.1242 -3.8111 15.5442 C.3 1 UNCH -0.1950 9 C1J -9.6439 -4.6563 13.1658 C.3 1 UNCH -0.1950 10 H2J -11.1032 -5.0575 14.6525 H 1 UNCH 0.0000 11 C2H -7.3251 -4.2337 14.3550 C.3 1 UNCH 0.1900 12 H1B -7.6105 -3.0599 16.1320 H 1 UNCH 0.1000 13 C1H -8.1242 -4.6563 13.1658 C.3 1 UNCH -0.1950 14 C3H -8.8840 -3.6344 12.4003 C.3 1 UNCH 0.4634 15 H1J -10.1575 -5.4075 12.5780 H 1 UNCH 0.1000 16 H2H -6.6648 -5.0575 14.6525 H 1 UNCH 0.0000 17 H2B -6.6648 -3.4099 14.0575 H 1 UNCH 0.0000 18 H1H -7.6105 -5.4075 12.5780 H 1 UNCH 0.1000 19 F1H -8.8840 -3.6610 11.0253 F 1 UNCH -0.2317 20 F2H -8.8840 -2.3143 12.7860 F 1 UNCH -0.2317 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 1 8 1 5 2 7 1 6 2 9 1 7 2 10 1 8 3 4 1 9 3 5 1 10 3 8 1 11 8 11 1 12 8 12 1 13 9 13 1 14 9 14 1 15 9 15 1 16 11 13 1 17 11 16 1 18 11 17 1 19 13 14 1 20 13 18 1 21 14 19 1 22 14 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT ANTI-4,4,8,8-TETRAFLUOROTRICYCLO(5.1.0.0-3,5-)OCTANE (FOR S @MOLECULE DACSAB 31 32 1 0 0 SMALL USER_CHARGES @ATOM 1 F1 4.0408 -2.1803 6.8379 F 1 DACL -0.3290 2 O11 4.6238 -1.3311 4.5420 O.2 1 DACL -0.7000 3 O1 3.2670 -3.5212 4.9114 O.3 1 DACL -0.5512 4 P2 3.5566 -1.9957 5.3552 P 1 DACL 1.5681 5 N3 2.0798 -1.2867 5.4513 N.3 1 DACL -0.8079 6 C4 1.0743 -2.0431 6.1891 C.3 1 DACL 0.2700 7 C5 0.9576 -3.4634 5.6237 C.3 1 DACL 0.0000 8 C6 2.2868 -4.2061 5.6702 C.3 1 DACL 0.2800 9 C7 2.0606 0.1671 5.6657 C.3 1 DACL 0.4135 10 C8 0.7920 0.8182 5.0896 C.3 1 DACL 0.0000 11 C9 2.3699 0.5904 7.0955 C.2 1 DACL -0.1435 12 C10 1.3748 0.7184 8.0778 C.2 1 DACL -0.1500 13 C11 1.7008 1.0978 9.3824 C.2 1 DACL -0.1500 14 C12 3.0256 1.3525 9.7266 C.2 1 DACL -0.1500 15 C13 4.0264 1.2281 8.7675 C.2 1 DACL -0.1500 16 C14 3.7020 0.8503 7.4631 C.2 1 DACL -0.1500 17 H31 2.6416 -4.3212 6.7001 H 1 DACL 0.0000 18 H32 2.1697 -5.2074 5.2445 H 1 DACL 0.0000 19 H41 1.3369 -2.1031 7.2517 H 1 DACL 0.0000 20 H42 0.0842 -1.5832 6.1169 H 1 DACL 0.0000 21 H51 0.2048 -4.0219 6.1911 H 1 DACL 0.0000 22 H52 0.6109 -3.4043 4.5842 H 1 DACL 0.0000 23 H7 2.8598 0.5889 5.0397 H 1 DACL 0.0000 24 H81 -0.1233 0.5281 5.6134 H 1 DACL 0.0000 25 H82 0.6687 0.5516 4.0336 H 1 DACL 0.0000 26 H83 0.8643 1.9108 5.1461 H 1 DACL 0.0000 27 H10 0.3320 0.5206 7.8446 H 1 DACL 0.1500 28 H11 0.9188 1.1936 10.1314 H 1 DACL 0.1500 29 H12 3.2786 1.6466 10.7417 H 1 DACL 0.1500 30 H13 5.0624 1.4234 9.0326 H 1 DACL 0.1500 31 H14 4.5043 0.7587 6.7318 H 1 DACL 0.1500 @BOND 1 1 4 1 2 2 4 2 3 3 4 1 4 3 8 1 5 4 5 1 6 5 6 1 7 5 9 1 8 6 7 1 9 6 19 1 10 6 20 1 11 7 8 1 12 7 21 1 13 7 22 1 14 8 17 1 15 8 18 1 16 9 10 1 17 9 11 1 18 9 23 1 19 10 24 1 20 10 25 1 21 10 26 1 22 11 12 2 23 11 16 1 24 12 13 1 25 12 27 1 26 13 14 2 27 13 28 1 28 14 15 1 29 14 29 1 30 15 16 2 31 15 30 1 32 16 31 1 @SUBSTRUCTURE 1 DACL 1 @COMMENT COMMENT 2(S)-FLUORO-2-OXO-3-((S)-ALPHA-METHYLBENZYL)-1,3,2-OXAZAPHO @MOLECULE DACYIP 35 35 1 0 0 SMALL USER_CHARGES @ATOM 1 S9 -10.8981 -2.1527 14.3550 S.2 1 UNCH -0.6773 2 P1 -9.3411 -3.3444 14.3550 P 1 UNCH 1.0072 3 N7 -7.8483 -2.5926 14.3550 N.3 1 UNCH -0.8079 4 C2 -9.3982 -4.7568 15.5540 C.3 1 UNCH -0.0310 5 C3 -10.0212 -5.5847 14.3549 C.3 1 UNCH 0.0000 6 C4 -10.3856 -4.6108 16.7207 C.3 1 UNCH 0.0000 7 C5 -8.0576 -5.2422 16.1139 C.3 1 UNCH 0.0000 8 C6 -9.7856 -7.0927 14.3549 C.3 1 UNCH 0.0000 9 C8 -7.5106 -1.8009 15.5413 C.3 1 UNCH 0.2700 10 H31 -11.1189 -5.4715 14.3549 H 1 UNCH 0.0000 11 H41 -11.3956 -4.3633 16.3819 H 1 UNCH 0.0000 12 H42 -10.4587 -5.5456 17.2876 H 1 UNCH 0.0000 13 H43 -10.0580 -3.8225 17.4067 H 1 UNCH 0.0000 14 H51 -7.2747 -5.3035 15.3602 H 1 UNCH 0.0000 15 H52 -7.6957 -4.5703 16.8983 H 1 UNCH 0.0000 16 H53 -8.1597 -6.2349 16.5660 H 1 UNCH 0.0000 17 H61 -8.7206 -7.3424 14.3549 H 1 UNCH 0.0000 18 H62 -10.2397 -7.5513 13.4704 H 1 UNCH 0.0000 19 H81 -6.4429 -1.5565 15.5565 H 1 UNCH 0.0000 20 H82 -7.7212 -2.3599 16.4564 H 1 UNCH 0.0000 21 H83 -8.0845 -0.8690 15.5851 H 1 UNCH 0.0000 22 C2G -9.3982 -4.7568 13.1559 C.3 1 UNCH -0.0310 23 C8G -7.5106 -1.8008 13.1687 C.3 1 UNCH 0.2700 24 H62G -10.2397 -7.5513 15.2394 H 1 UNCH 0.0000 25 C4G -10.3856 -4.6107 11.9892 C.3 1 UNCH 0.0000 26 C5G -8.0576 -5.2421 12.5960 C.3 1 UNCH 0.0000 27 H81G -6.4429 -1.5564 13.1535 H 1 UNCH 0.0000 28 H82G -7.7212 -2.3598 12.2536 H 1 UNCH 0.0000 29 H83G -8.0845 -0.8690 13.1249 H 1 UNCH 0.0000 30 H41G -11.3956 -4.3632 12.3280 H 1 UNCH 0.0000 31 H42G -10.4587 -5.5455 11.4222 H 1 UNCH 0.0000 32 H43G -10.0580 -3.8224 11.3032 H 1 UNCH 0.0000 33 H51G -7.2747 -5.3034 13.3496 H 1 UNCH 0.0000 34 H52G -7.6957 -4.5701 11.8116 H 1 UNCH 0.0000 35 H53G -8.1597 -6.2348 12.1438 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 2 22 1 5 3 9 1 6 3 23 1 7 4 5 1 8 4 6 1 9 4 7 1 10 5 8 1 11 5 10 1 12 5 22 1 13 6 11 1 14 6 12 1 15 6 13 1 16 7 14 1 17 7 15 1 18 7 16 1 19 8 17 1 20 8 18 1 21 8 24 1 22 9 19 1 23 9 20 1 24 9 21 1 25 22 25 1 26 22 26 1 27 23 27 1 28 23 28 1 29 23 29 1 30 25 30 1 31 25 31 1 32 25 32 1 33 26 33 1 34 26 34 1 35 26 35 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-DIMETHYLAMINO-2,2,3,4,4-PENTAMETHYL-1LAMBDA-5--PHOSPHETAN @MOLECULE DADDAN 32 34 1 0 0 SMALL USER_CHARGES @ATOM 1 O10 -6.8341 -3.2079 13.5407 O.3 1 UNCH -0.4300 2 O11 -7.1703 -4.1615 11.4702 O.2 1 UNCH -0.5700 3 O14 -7.2166 -5.5541 16.2646 O.2 1 UNCH -0.5700 4 O15 -8.7818 -4.7209 14.8023 O.3 1 UNCH -0.4300 5 N4 -10.9957 -2.3838 14.8349 N.3 1 UNCH -0.8100 6 C1 -9.0176 -2.2015 13.5125 C.2 1 UNCH -0.2764 7 C2 -10.0614 -2.1332 12.6785 C.2 1 UNCH -0.2882 8 C3 -11.3532 -2.2394 13.4113 C.3 1 UNCH 0.4082 9 C5 -11.4487 -3.6599 15.4034 C.3 1 UNCH 0.2700 10 C6 -10.3881 -4.0020 16.4368 C.3 1 UNCH 0.0000 11 C7 -9.1057 -3.6452 15.7043 C.3 1 UNCH 0.2800 12 C8 -9.4992 -2.3721 14.9203 C.3 1 UNCH 0.4082 13 C9 -7.5768 -2.0489 13.1515 C.3 1 UNCH 0.4182 14 C11 -6.7648 -4.2103 12.6222 C.2 1 UNCH 0.6590 15 C12 -6.1644 -5.4433 13.2534 C.3 1 UNCH 0.0610 16 C13 -7.2367 -6.2628 13.9548 C.3 1 UNCH 0.0610 17 C14 -7.7401 -5.5138 15.1613 C.2 1 UNCH 0.6590 18 H2 -9.9976 -1.9937 11.6085 H 1 UNCH 0.1500 19 H7 -8.2838 -3.4317 16.3970 H 1 UNCH 0.0000 20 H8 -9.2282 -1.4887 15.5125 H 1 UNCH 0.0000 21 H31 -11.9471 -3.0731 13.0208 H 1 UNCH 0.0000 22 H32 -11.9334 -1.3203 13.2773 H 1 UNCH 0.0000 23 H51 -12.4391 -3.5601 15.8575 H 1 UNCH 0.0000 24 H52 -11.4927 -4.4619 14.6551 H 1 UNCH 0.0000 25 H61 -10.5091 -3.3776 17.3300 H 1 UNCH 0.0000 26 H62 -10.4369 -5.0560 16.7265 H 1 UNCH 0.0000 27 H91 -7.4382 -1.8272 12.0864 H 1 UNCH 0.0000 28 H92 -7.1570 -1.1987 13.7003 H 1 UNCH 0.0000 29 H121 -5.6942 -6.0323 12.4580 H 1 UNCH 0.0000 30 H122 -5.3628 -5.1434 13.9385 H 1 UNCH 0.0000 31 H131 -8.0767 -6.4933 13.2894 H 1 UNCH 0.0000 32 H132 -6.8299 -7.2207 14.2970 H 1 UNCH 0.0000 @BOND 1 1 13 1 2 1 14 1 3 2 14 2 4 3 17 2 5 4 11 1 6 4 17 1 7 5 8 1 8 5 9 1 9 5 12 1 10 6 7 2 11 6 12 1 12 6 13 1 13 7 8 1 14 7 18 1 15 8 21 1 16 8 22 1 17 9 10 1 18 9 23 1 19 9 24 1 20 10 11 1 21 10 25 1 22 10 26 1 23 11 12 1 24 11 19 1 25 12 20 1 26 13 27 1 27 13 28 1 28 14 15 1 29 15 16 1 30 15 29 1 31 15 30 1 32 16 17 1 33 16 31 1 34 16 32 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (+)-7-METHYL-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZINE-1,8-DIYL SU @MOLECULE DADLAV 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -11.2662 -4.8811 16.2773 O.2 1 DADG -0.5700 2 O2 -8.3476 -5.5883 11.9040 O.2 1 DADG -0.5700 3 N1 -8.9503 -4.6365 16.2933 N.3 1 DADG -0.5390 4 N2 -10.9942 -4.9719 13.3328 N.3 1 DADG -0.9000 5 C1 -10.1907 -4.7861 15.7157 C.2 1 DADG 0.6156 6 C2 -9.9603 -4.8380 14.2292 C.2 1 DADG 0.1144 7 C3 -8.6276 -4.7455 14.0839 C.2 1 DADG 0.0144 8 C4 -7.9621 -4.6250 15.3581 C.2 1 DADG 0.1090 9 C5 -8.0070 -4.7526 12.7429 C.2 1 DADG 0.4946 10 C6 -6.9732 -3.7061 12.4229 C.3 1 DADG 0.0610 11 C7 -6.6666 -4.5519 15.6637 C.2 1 DADG -0.3000 12 H1 -8.8270 -4.5962 17.2942 H 1 DADG 0.3700 13 H2 -10.6975 -5.4424 12.4755 H 1 DADG 0.4000 14 H3 -11.8077 -5.4118 13.7646 H 1 DADG 0.4000 15 H4 -6.3344 -4.4793 16.6950 H 1 DADG 0.1500 16 H5 -5.8887 -4.5774 14.9090 H 1 DADG 0.1500 17 H6 -7.0247 -2.8693 13.1246 H 1 DADG 0.0000 18 H7 -7.1673 -3.3098 11.4219 H 1 DADG 0.0000 19 H8 -5.9770 -4.1538 12.4548 H 1 DADG 0.0000 @BOND 1 1 5 2 2 2 9 2 3 3 5 am 4 3 8 1 5 3 12 1 6 4 6 1 7 4 13 1 8 4 14 1 9 5 6 1 10 6 7 2 11 7 8 1 12 7 9 1 13 8 11 2 14 9 10 1 15 10 17 1 16 10 18 1 17 10 19 1 18 11 15 1 19 11 16 1 @SUBSTRUCTURE 1 DADG 1 @COMMENT COMMENT 4-ACETYL-3-AMINO-5-METHYLENE-CDELTA-3--PYRROLIN-2-ONE @MOLECULE DADLEZ 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.8268 -2.8771 13.2158 O.3 1 DADL -0.2267 2 C1 -8.1312 -2.5808 14.3505 C.2 1 DADL 0.5856 3 C2 -8.2188 -3.6592 15.3571 C.2 1 DADL 0.1144 4 C3 -9.0234 -4.5519 14.7907 C.2 1 DADL 0.0144 5 C4 -9.4223 -4.1039 13.4961 C.2 1 DADL 0.0767 6 N1 -7.5016 -1.4656 14.4726 N.2 1 DADL -0.8500 7 N2 -7.5706 -3.5896 16.5649 N.3 1 DADL -0.9000 8 C5 -9.3793 -5.8117 15.4725 C.2 1 DADL 0.4946 9 O2 -9.7559 -5.7983 16.6453 O.2 1 DADL -0.5700 10 C6 -10.2658 -4.6693 12.6281 C.2 1 DADL -0.3000 11 C7 -9.2496 -7.1037 14.7104 C.3 1 DADL 0.0610 12 H1 -8.6270 -6.9791 13.8204 H 1 DADL 0.0000 13 H2 -8.7659 -7.8468 15.3511 H 1 DADL 0.0000 14 H3 -10.2414 -7.4575 14.4189 H 1 DADL 0.0000 15 H4 -8.0731 -4.0867 17.3019 H 1 DADL 0.4000 16 H5 -7.3569 -2.6208 16.8101 H 1 DADL 0.4000 17 H6 -10.7781 -5.6037 12.8245 H 1 DADL 0.1500 18 H7 -10.4803 -4.1831 11.6805 H 1 DADL 0.1500 19 H8 -7.6395 -0.9437 13.6002 H 1 DADL 0.4000 @BOND 1 1 5 1 2 1 2 1 3 2 6 2 4 2 3 1 5 3 7 1 6 3 4 2 7 4 8 1 8 4 5 1 9 5 10 2 10 6 19 1 11 7 16 1 12 7 15 1 13 8 11 1 14 8 9 2 15 10 18 1 16 10 17 1 17 11 14 1 18 11 13 1 19 11 12 1 @SUBSTRUCTURE 1 DADL 1 @COMMENT COMMENT 4-ACETYL-3-AMINO-2-IMINO-5-METHYLENE-2,5-DIHYDROFURAN @MOLECULE DAFKIE 22 22 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.3452 -4.0013 14.3136 C.2 1 UNCH 0.1790 2 C2 -8.2754 -3.1375 14.5654 C.2 1 UNCH -0.1500 3 C3 -7.3271 -2.8707 13.5737 C.2 1 UNCH -0.1500 4 C4 -7.4470 -3.4512 12.3053 C.2 1 UNCH -0.1435 5 C5 -8.5161 -4.3186 12.0518 C.2 1 UNCH -0.1500 6 C6 -9.4620 -4.5827 13.0462 C.2 1 UNCH -0.1500 7 C7 -6.4118 -3.1931 11.2507 C.3 1 UNCH 0.1435 8 C8 -11.6796 -4.6230 17.5657 C.3 1 UNCH 0.3001 9 N1 -10.3068 -4.2366 15.3108 N.2 1 UNCH -0.1790 10 N2 -10.1363 -5.3661 15.8108 N.2 1 UNCH -0.0620 11 N3 -11.0512 -5.6616 16.7796 N.3 1 UNCH -0.6081 12 H2 -8.1795 -2.6757 15.5443 H 1 UNCH 0.1500 13 H3 -6.4967 -2.2053 13.7984 H 1 UNCH 0.1500 14 H5 -8.6223 -4.7931 11.0789 H 1 UNCH 0.1500 15 H6 -10.2951 -5.2493 12.8389 H 1 UNCH 0.1500 16 H71 -5.9831 -2.1915 11.3611 H 1 UNCH 0.0000 17 H72 -5.6085 -3.9324 11.3262 H 1 UNCH 0.0000 18 H73 -6.8519 -3.2490 10.2495 H 1 UNCH 0.0000 19 H81 -12.3420 -5.1039 18.2901 H 1 UNCH 0.0000 20 H82 -10.9115 -4.0572 18.0992 H 1 UNCH 0.0000 21 H83 -12.2731 -3.9686 16.9223 H 1 UNCH 0.0000 22 H31 -10.7857 -6.5062 17.2759 H 1 UNCH 0.3700 @BOND 1 1 2 2 2 1 6 1 3 1 9 1 4 2 3 1 5 2 12 1 6 3 4 2 7 3 13 1 8 4 5 1 9 4 7 1 10 5 6 2 11 5 14 1 12 6 15 1 13 7 16 1 14 7 17 1 15 7 18 1 16 8 11 1 17 8 19 1 18 8 20 1 19 8 21 1 20 9 10 2 21 10 11 1 22 11 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-METHYL-1-P-TOLYL-TRIAZENE @MOLECULE DAFPUV 11 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.0624 -5.7775 12.4290 O.3 1 DAFN 0.2418 2 O2 -9.6793 -2.8057 15.2592 O.3 1 DAFN -0.5200 3 O3 -9.9812 -2.3104 13.1371 O.2 1 DAFN -0.5200 4 N1 -8.8129 -4.6018 12.4121 N.2 1 DAFN -0.4097 5 N2 -7.6450 -6.0953 13.7187 N.2 1 DAFN -0.4097 6 N3 -9.5446 -3.0314 14.0455 N.2 1 DAFN 0.9610 7 N4 -7.9213 -5.0663 15.8336 N.3 1 DAFN -0.8830 8 C1 -8.8324 -4.2193 13.6927 C.2 1 DAFN 0.3678 9 C2 -8.1205 -5.1246 14.4998 C.2 1 DAFN 0.3718 10 H1 -7.5544 -5.8844 16.3116 H 1 DAFN 0.4000 11 H2 -8.4667 -4.4448 16.4296 H 1 DAFN 0.4000 @BOND 1 1 4 1 2 1 5 1 3 2 6 1 4 3 6 2 5 4 8 2 6 5 9 2 7 6 8 am 8 7 9 am 9 7 10 1 10 7 11 1 11 8 9 1 @SUBSTRUCTURE 1 DAFN 1 @COMMENT COMMENT 3-AMINO-4-NITROFURAZANE (AT -120 DEG.C) @MOLECULE DAGTUA 26 25 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.5926 -4.3934 15.8428 S.1 1 UNCH 1.3328 2 S2 -7.7405 -6.1904 14.4217 S.1 1 UNCH 1.3328 3 O1 -7.4152 -3.7047 13.8781 O.3 1 UNCH -0.1970 4 O2 -6.3612 -6.3083 14.8582 O.2 1 UNCH -0.6500 5 O3 -9.8604 -3.1117 13.7450 O.3 1 UNCH -0.1970 6 O4 -11.9851 -4.3224 15.4391 O.2 1 UNCH -0.6500 7 O5 -10.1347 -5.4191 16.7566 O.2 1 UNCH -0.6500 8 O6 -8.7482 -7.1233 14.8811 O.2 1 UNCH -0.6500 9 N1 -8.2600 -4.5431 14.7011 N.3 1 UNCH -0.2210 10 N2 -9.6064 -4.3779 14.3976 N.3 1 UNCH -0.2210 11 C1 -10.1714 -2.8268 16.5850 C.3 1 UNCH 0.1052 12 C2 -7.7454 -6.2739 12.6397 C.3 1 UNCH 0.1052 13 C3 -6.5286 -2.9940 14.7373 C.3 1 UNCH 0.2800 14 C4 -10.6193 -3.3675 12.5668 C.3 1 UNCH 0.2800 15 H1 -9.1013 -2.8021 16.7941 H 1 UNCH 0.0000 16 H2 -10.4688 -2.0106 15.9256 H 1 UNCH 0.0000 17 H3 -10.7249 -2.7493 17.5242 H 1 UNCH 0.0000 18 H4 -8.7517 -6.0714 12.2712 H 1 UNCH 0.0000 19 H5 -7.4551 -7.2892 12.3580 H 1 UNCH 0.0000 20 H6 -7.0208 -5.5681 12.2320 H 1 UNCH 0.0000 21 H7 -5.8544 -2.3994 14.1152 H 1 UNCH 0.0000 22 H8 -7.0933 -2.3164 15.3844 H 1 UNCH 0.0000 23 H9 -5.9299 -3.6810 15.3420 H 1 UNCH 0.0000 24 H10 -10.8574 -2.4083 12.0995 H 1 UNCH 0.0000 25 H11 -10.0313 -3.9618 11.8614 H 1 UNCH 0.0000 26 H12 -11.5551 -3.8814 12.8042 H 1 UNCH 0.0000 @BOND 1 1 6 2 2 1 7 2 3 1 10 1 4 1 11 1 5 2 4 2 6 2 8 2 7 2 9 1 8 2 12 1 9 3 9 1 10 3 13 1 11 5 10 1 12 5 14 1 13 9 10 1 14 11 15 1 15 11 16 1 16 11 17 1 17 12 18 1 18 12 19 1 19 12 20 1 20 13 21 1 21 13 22 1 22 13 23 1 23 14 24 1 24 14 25 1 25 14 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,2-DIMESYL-1,2-DIMETHOXY-HYDRAZINE (AT -150 DEG.C) @MOLECULE DAHBAP 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.5862 -5.5171 15.9336 O.3 1 UNCH -0.4355 2 O2 -6.0296 -6.0352 15.1908 O.2 1 UNCH -0.5700 3 O3 -10.1509 -2.2350 15.4694 O.2 1 UNCH -0.5700 4 N1 -7.9138 -4.7385 14.9675 N.3 1 UNCH -0.1335 5 N2 -10.9897 -4.1224 14.4391 N.3 1 UNCH -0.6602 6 C6 -8.5661 -3.6403 14.4631 C.2 1 UNCH 0.1234 7 C5 -7.9244 -2.8237 13.6094 C.2 1 UNCH -0.1500 8 C4 -6.5633 -3.1194 13.2161 C.2 1 UNCH -0.1500 9 C3 -5.9176 -4.1847 13.7144 C.2 1 UNCH -0.1356 10 C2 -6.6083 -5.0762 14.6864 C.2 1 UNCH 0.6156 11 C7 -9.9607 -3.2838 14.8514 C.2 1 UNCH 0.6156 12 C8 -12.3269 -3.8800 14.9520 C.3 1 UNCH 0.3001 13 C9 -10.8069 -5.3614 13.6968 C.3 1 UNCH 0.3001 14 H3 -8.4003 -1.9325 13.2101 H 1 UNCH 0.1500 15 H4 -6.0767 -2.4495 12.5135 H 1 UNCH 0.1500 16 H5 -4.8976 -4.4355 13.4547 H 1 UNCH 0.1500 17 H1 -7.8651 -6.1000 16.2518 H 1 UNCH 0.4000 18 H81 -12.5761 -4.6719 15.6647 H 1 UNCH 0.0000 19 H82 -12.4095 -2.9143 15.4572 H 1 UNCH 0.0000 20 H83 -13.0365 -3.9017 14.1196 H 1 UNCH 0.0000 21 H91 -9.8679 -5.3745 13.1405 H 1 UNCH 0.0000 22 H92 -10.8270 -6.1985 14.4004 H 1 UNCH 0.0000 23 H93 -11.6264 -5.4720 12.9801 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 1 17 1 3 2 10 2 4 3 11 2 5 4 6 1 6 4 10 am 7 5 11 am 8 5 12 1 9 5 13 1 10 6 7 2 11 6 11 1 12 7 8 1 13 7 14 1 14 8 9 2 15 8 15 1 16 9 10 1 17 9 16 1 18 12 18 1 19 12 19 1 20 12 20 1 21 13 21 1 22 13 22 1 23 13 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N,N-DIMETHYL-1-HYDROXY-2(1H)-PYRIDINONE-6-CARBOXAMIDE @MOLECULE DAHNAB 26 25 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 -8.2809 -2.4716 15.7576 SI 1 UNCH 0.6116 2 CL1 -10.0801 -1.4752 15.8191 CL 1 UNCH -0.3701 3 C1 -6.9370 -1.2158 15.4848 C.3 1 UNCH -0.0805 4 C2 -8.3450 -3.6880 14.3082 C.3 1 UNCH -0.0805 5 C3 -8.0517 -3.3637 17.3705 C.3 1 UNCH -0.0805 6 H11 -6.9111 -0.4836 16.2977 H 1 UNCH 0.0000 7 H12 -7.0896 -0.6731 14.5468 H 1 UNCH 0.0000 8 H13 -5.9563 -1.6989 15.4370 H 1 UNCH 0.0000 9 H21 -7.3538 -4.1512 14.2299 H 1 UNCH 0.0000 10 H22 -8.4876 -3.1024 13.3915 H 1 UNCH 0.0000 11 H31 -8.8743 -4.0599 17.5599 H 1 UNCH 0.0000 12 H32 -7.1202 -3.9380 17.3696 H 1 UNCH 0.0000 13 H33 -8.0098 -2.6593 18.2070 H 1 UNCH 0.0000 14 C2A -9.4230 -4.7793 14.4018 C.3 1 UNCH -0.0805 15 SI1A -9.4872 -5.9957 12.9524 SI 1 UNCH 0.6116 16 H21A -10.4142 -4.3161 14.4801 H 1 UNCH 0.0000 17 H22A -9.2805 -5.3649 15.3184 H 1 UNCH 0.0000 18 CL1A -7.6879 -6.9921 12.8908 CL 1 UNCH -0.3701 19 C1A -10.8311 -7.2516 13.2252 C.3 1 UNCH -0.0805 20 C3A -9.7164 -5.1036 11.3395 C.3 1 UNCH -0.0805 21 H11A -10.8569 -7.9837 12.4123 H 1 UNCH 0.0000 22 H12A -10.6785 -7.7942 14.1632 H 1 UNCH 0.0000 23 H13A -11.8118 -6.7684 13.2730 H 1 UNCH 0.0000 24 H31A -8.8937 -4.4074 11.1501 H 1 UNCH 0.0000 25 H32A -10.6478 -4.5293 11.3404 H 1 UNCH 0.0000 26 H33A -9.7582 -5.8080 10.5030 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 4 14 1 11 5 11 1 12 5 12 1 13 5 13 1 14 14 15 1 15 14 16 1 16 14 17 1 17 15 18 1 18 15 19 1 19 15 20 1 20 19 21 1 21 19 22 1 22 19 23 1 23 20 24 1 24 20 25 1 25 20 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,5-DICHLORO-2,5-DIMETHYL-2,5-DISILAHEXANE (AT 150 DEG.K) @MOLECULE DAJXER 31 34 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.2518 -4.1911 15.5587 N.3 1 UNCH -0.5851 2 C2 -10.1230 -3.1483 15.7953 C.2 1 UNCH 0.6900 3 O1 -10.9745 -3.1704 16.6829 O.2 1 UNCH -0.5700 4 N3 -10.0181 -2.0506 14.9919 N.3 1 UNCH -0.4900 5 C4 -9.3495 -1.9141 13.7980 C.2 1 UNCH 0.5770 6 O2 -9.5032 -0.8755 13.1464 O.2 1 UNCH -0.5700 7 C5 -8.4111 -3.0801 13.4019 C.3 1 UNCH 0.0530 8 C6 -8.2806 -4.2268 14.4361 C.3 1 UNCH 0.2250 9 C7 -7.0267 -2.5514 12.9905 C.3 1 UNCH 0.0000 10 N11 -9.7876 -6.0135 13.4396 N.3 1 UNCH -0.6641 11 C21 -10.7630 -5.2509 12.8702 C.2 1 UNCH 0.4400 12 N31 -10.4210 -4.1586 12.2623 N.2 1 UNCH -0.7370 13 C41 -8.9483 -4.0968 12.3632 C.3 1 UNCH 0.2870 14 C51 -8.5659 -5.2649 13.3167 C.3 1 UNCH 0.2450 15 C8 -9.3781 -5.4015 16.3669 C.3 1 UNCH 0.3001 16 C9 -10.4230 -6.3613 15.8029 C.3 1 UNCH 0.0000 17 C10 -9.9926 -6.9934 14.4817 C.3 1 UNCH 0.3691 18 H3 -10.6868 -1.3200 15.1844 H 1 UNCH 0.3700 19 H6 -7.2678 -4.3294 14.8489 H 1 UNCH 0.0000 20 H21 -11.8013 -5.5998 12.9892 H 1 UNCH 0.0600 21 H41 -8.4604 -4.1072 11.3835 H 1 UNCH 0.0000 22 H51 -7.7114 -5.8704 13.0014 H 1 UNCH 0.0000 23 H71 -6.3418 -3.3649 12.7257 H 1 UNCH 0.0000 24 H72 -7.1058 -1.8893 12.1212 H 1 UNCH 0.0000 25 H73 -6.5708 -1.9835 13.8090 H 1 UNCH 0.0000 26 H81 -8.3964 -5.8850 16.4317 H 1 UNCH 0.0000 27 H82 -9.6623 -5.1183 17.3871 H 1 UNCH 0.0000 28 H91 -11.3820 -5.8445 15.6765 H 1 UNCH 0.0000 29 H92 -10.5881 -7.1647 16.5306 H 1 UNCH 0.0000 30 H101 -9.0741 -7.5749 14.6264 H 1 UNCH 0.0000 31 H102 -10.7616 -7.7050 14.1586 H 1 UNCH 0.0000 @BOND 1 1 2 am 2 1 8 1 3 1 15 1 4 2 3 2 5 2 4 am 6 4 5 am 7 4 18 1 8 5 6 2 9 5 7 1 10 7 8 1 11 7 9 1 12 7 13 1 13 8 14 1 14 8 19 1 15 9 23 1 16 9 24 1 17 9 25 1 18 10 11 am 19 10 14 1 20 10 17 1 21 11 12 2 22 11 20 1 23 12 13 1 24 13 14 1 25 13 21 1 26 14 22 1 27 15 16 1 28 15 26 1 29 15 27 1 30 16 17 1 31 16 28 1 32 16 29 1 33 17 30 1 34 17 31 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 14-METHYL-4,6,10,12-TETRA-AZATETRACYCLO(8.4.0.0-2,6-.0-3,14 @MOLECULE DAKBAS 34 35 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.1960 -5.8941 17.9483 S.3 1 DAKB -0.9500 2 O1 -6.1623 -5.5560 12.4075 O.2 1 DAKB -0.5700 3 O2 -9.6196 -5.9309 10.8941 O.3 1 DAKB -0.5200 4 O3 -11.4226 -4.7311 10.5300 O.2 1 DAKB -0.5200 5 N1 -8.0640 -6.0176 16.3637 N.3 1 DAKB -0.6000 6 N2 -12.5819 -5.2907 14.7649 N.1 1 DAKB -0.5571 7 N3 -10.3304 -4.9336 11.0789 N.2 1 DAKB 0.9070 8 C1 -9.4375 -5.8230 16.3700 C.2 1 DAKB 0.0500 9 C2 -7.2655 -6.2304 15.2623 C.2 1 DAKB -0.0382 10 C3 -7.7976 -6.0445 14.0387 C.2 1 DAKB -0.1238 11 C4 -9.2346 -5.5762 13.8664 C.3 1 DAKB 0.4199 12 C5 -10.0466 -5.6138 15.1718 C.2 1 DAKB -0.0732 13 C6 -11.4608 -5.4405 15.0358 C.1 1 DAKB 0.4921 14 C7 -5.8588 -6.6798 15.5443 C.3 1 DAKB 0.1382 15 C8 -9.2824 -4.1768 13.2313 C.2 1 DAKB -0.1435 16 C9 -8.7860 -3.0831 13.9756 C.2 1 DAKB -0.1500 17 C10 -8.8305 -1.7771 13.4795 C.2 1 DAKB -0.1500 18 C11 -9.3726 -1.5217 12.2242 C.2 1 DAKB -0.1500 19 C12 -9.8670 -2.5753 11.4596 C.2 1 DAKB -0.1500 20 C13 -9.8169 -3.8899 11.9594 C.2 1 DAKB 0.1330 21 C14 -7.0100 -6.3453 12.8205 C.2 1 DAKB 0.4946 22 C15 -7.2564 -7.6702 12.1493 C.3 1 DAKB 0.0610 23 H1 -7.7316 -6.2634 17.2932 H 1 DAKB 0.4000 24 H4 -9.7248 -6.3112 13.2189 H 1 DAKB 0.0000 25 H17 -5.8699 -7.6077 16.1264 H 1 DAKB 0.0000 26 H27 -5.2723 -6.8690 14.6415 H 1 DAKB 0.0000 27 H37 -5.3310 -5.9165 16.1261 H 1 DAKB 0.0000 28 H9 -8.3674 -3.2455 14.9712 H 1 DAKB 0.1500 29 H10 -8.4461 -0.9610 14.0870 H 1 DAKB 0.1500 30 H11 -9.4112 -0.5040 11.8453 H 1 DAKB 0.1500 31 H12 -10.2884 -2.3682 10.4781 H 1 DAKB 0.1500 32 H115 -7.3306 -7.5211 11.0691 H 1 DAKB 0.0000 33 H215 -8.1868 -8.1252 12.4996 H 1 DAKB 0.0000 34 H315 -6.4260 -8.3447 12.3739 H 1 DAKB 0.0000 @BOND 1 1 8 1 2 2 21 2 3 3 7 1 4 4 7 2 5 5 23 1 6 5 9 1 7 5 8 1 8 6 13 3 9 7 20 1 10 8 12 2 11 9 14 1 12 9 10 2 13 10 21 1 14 10 11 1 15 11 24 1 16 11 15 1 17 11 12 1 18 12 13 1 19 14 27 1 20 14 26 1 21 14 25 1 22 15 20 1 23 15 16 2 24 16 28 1 25 16 17 1 26 17 29 1 27 17 18 2 28 18 30 1 29 18 19 1 30 19 31 1 31 19 20 2 32 21 22 1 33 22 34 1 34 22 33 1 35 22 32 1 @SUBSTRUCTURE 1 DAKB 1 @COMMENT COMMENT MORPHOLINIUM 5-ACETYL-3-CYANO-1,4-DIHYDRO-6-METHYL-4-(2-NIT @MOLECULE DAKCEX 20 22 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.3722 -7.3276 15.4389 N.2 1 DAKC -0.3381 2 N2 -10.3009 -7.4844 16.4451 N.2 1 DAKC 0.0000 3 N3 -10.8470 -6.3211 16.7848 N.2 1 DAKC -0.4180 4 N4 -10.2663 -5.4116 15.9928 N.3 1 DAKC 0.7716 5 N5 -10.5665 -4.0924 16.0431 N.2 1 DAKC -0.6520 6 C6 -9.9042 -3.3543 15.1998 C.2 1 DAKC 0.5748 7 C7 -8.8771 -3.8705 14.2253 C.2 1 DAKC 0.0862 8 C8 -8.6179 -5.2500 14.2301 C.2 1 DAKC 0.0530 9 C9 -9.3640 -6.0414 15.1722 C.2 1 DAKC 0.1335 10 C10 -8.1916 -3.0350 13.3381 C.2 1 DAKC -0.1500 11 C11 -7.2518 -3.5833 12.4617 C.2 1 DAKC -0.1500 12 C12 -6.9966 -4.9571 12.4696 C.2 1 DAKC -0.1500 13 C13 -7.6786 -5.7946 13.3536 C.2 1 DAKC -0.1500 14 N14 -10.1168 -1.9987 15.1508 N.2 1 DAKC -0.5289 15 N15 -10.9648 -1.5722 15.9553 N.1 1 DAKC 0.6879 16 N16 -11.7345 -1.1380 16.6760 N.2 1 DAKC -0.3700 17 H1 -7.4745 -6.8639 13.3540 H 1 DAKC 0.1500 18 H2 -6.2629 -5.3763 11.7837 H 1 DAKC 0.1500 19 H3 -6.7149 -2.9381 11.7688 H 1 DAKC 0.1500 20 H4 -8.3755 -1.9636 13.3161 H 1 DAKC 0.1500 @BOND 1 1 9 2 2 1 2 1 3 2 3 2 4 3 4 1 5 4 9 am 6 4 5 1 7 5 6 2 8 6 14 am 9 6 7 1 10 7 10 2 11 7 8 1 12 8 13 2 13 8 9 1 14 10 20 1 15 10 11 1 16 11 19 1 17 11 12 2 18 12 18 1 19 12 13 1 20 13 17 1 21 14 15 2 22 15 16 2 @SUBSTRUCTURE 1 DAKC 1 @COMMENT COMMENT 6-AZIDOTETRAZOLO(5,1-A)PHTHALAZINE @MOLECULE DAKDOI 36 39 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.5755 -3.3626 7.8833 C.2 1 UNCH 0.5438 2 C2 1.4935 -2.0943 7.1141 C.2 1 UNCH 0.0862 3 C3 1.5707 -0.8702 7.7895 C.2 1 UNCH -0.1500 4 C4 1.4914 0.3264 7.0746 C.2 1 UNCH -0.1500 5 C5 1.3309 0.2961 5.6903 C.2 1 UNCH 0.1770 6 C6 1.2460 -0.9202 5.0102 C.2 1 UNCH -0.1500 7 C7 1.3282 -2.1300 5.7190 C.2 1 UNCH -0.1435 8 C8 1.2084 -3.4646 5.0021 C.3 1 UNCH 0.5126 9 C9 -0.2631 -3.8649 4.8699 C.3 1 UNCH 0.0610 10 C10 -0.4152 -5.0943 4.0304 C.2 1 UNCH 0.6590 11 C11 3.3043 -4.7455 5.4082 C.2 1 UNCH 0.1000 12 C12 3.6432 -4.9877 4.0655 C.2 1 UNCH -0.1500 13 C13 4.9551 -5.2592 3.6486 C.2 1 UNCH -0.1500 14 C14 5.9498 -5.3002 4.6283 C.2 1 UNCH 0.0400 15 C15 5.6730 -5.0899 5.9791 C.2 1 UNCH 0.2272 16 C16 4.3396 -4.8215 6.3616 C.2 1 UNCH -0.1500 17 CL1 1.2294 1.7703 4.8097 CL 1 UNCH -0.1770 18 N1 1.6831 -4.5236 7.1463 N.3 1 UNCH -0.4100 19 N2 1.9560 -4.4954 5.7663 N.3 1 UNCH -0.4891 20 N3 6.7760 -5.1714 6.8225 N.2 1 UNCH -0.2272 21 N4 7.8878 -5.4366 6.1587 N.2 1 UNCH -0.2207 22 O1 1.5383 -3.3704 9.1079 O.2 1 UNCH -0.5700 23 O2 -1.0113 -6.1113 4.3418 O.2 1 UNCH -0.5700 24 O3 0.1100 -4.9681 2.7961 O.3 1 UNCH -0.6500 25 S1 7.6421 -5.5973 4.5142 S.3 1 UNCH 0.1807 26 H3 1.6949 -0.8473 8.8708 H 1 UNCH 0.1500 27 H4 1.5550 1.2743 7.6031 H 1 UNCH 0.1500 28 H6 1.1161 -0.9232 3.9300 H 1 UNCH 0.1500 29 H8 1.6350 -3.3357 4.0008 H 1 UNCH 0.0000 30 H91 -0.8568 -3.0691 4.4039 H 1 UNCH 0.0000 31 H92 -0.7169 -4.0635 5.8486 H 1 UNCH 0.0000 32 H12 2.8687 -4.9997 3.3005 H 1 UNCH 0.1500 33 H13 5.1827 -5.4426 2.6033 H 1 UNCH 0.1500 34 H16 4.1555 -4.6570 7.4182 H 1 UNCH 0.1500 35 H10 1.7865 -5.4130 7.6261 H 1 UNCH 0.3700 36 H30 -0.1235 -5.8184 2.3623 H 1 UNCH 0.5000 @BOND 1 1 2 1 2 1 18 am 3 1 22 2 4 2 3 2 5 2 7 1 6 3 4 1 7 3 26 1 8 4 5 2 9 4 27 1 10 5 6 1 11 5 17 1 12 6 7 2 13 6 28 1 14 7 8 1 15 8 9 1 16 8 19 1 17 8 29 1 18 9 10 1 19 9 30 1 20 9 31 1 21 10 23 2 22 10 24 1 23 11 12 1 24 11 16 2 25 11 19 1 26 12 13 2 27 12 32 1 28 13 14 1 29 13 33 1 30 14 15 2 31 14 25 1 32 15 16 1 33 15 20 1 34 16 34 1 35 18 19 1 36 18 35 1 37 20 21 2 38 21 25 1 39 24 36 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-(1,2,3-BENZOTHIADIAZOL-5-YL)-7-CHLORO-4-OXO-1,2,3,4-TETRA @MOLECULE DANCUQ 17 18 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 -8.8840 -4.2348 14.3549 SI 1 DAKF 1.3200 2 S1 -10.0352 -5.5738 13.1975 S.3 1 DAKF -0.5600 3 S2 -10.0447 -2.8958 15.5029 S.3 1 DAKF -0.5600 4 C1 -9.0994 -7.0892 13.6193 C.3 1 DAKF 0.2300 5 C2 -9.1055 -1.3805 15.0888 C.3 1 DAKF 0.2300 6 H11 -8.2259 -7.1603 12.9606 H 1 DAKF 0.0000 7 H12 -9.7340 -7.9574 13.4148 H 1 DAKF 0.0000 8 H21 -8.2374 -1.3094 15.7547 H 1 DAKF 0.0000 9 H22 -9.7418 -0.5122 15.2881 H 1 DAKF 0.0000 10 S1B -7.7327 -5.5738 15.5124 S.3 1 DAKF -0.5600 11 S2B -7.7232 -2.8958 13.2070 S.3 1 DAKF -0.5600 12 C1B -8.6685 -7.0892 15.0906 C.3 1 DAKF 0.2300 13 C2B -8.6625 -1.3805 13.6211 C.3 1 DAKF 0.2300 14 H11B -9.5420 -7.1603 15.7493 H 1 DAKF 0.0000 15 H12B -8.0339 -7.9574 15.2951 H 1 DAKF 0.0000 16 H21B -9.5306 -1.3094 12.9552 H 1 DAKF 0.0000 17 H22B -8.0262 -0.5122 13.4218 H 1 DAKF 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 10 1 4 1 11 1 5 2 4 1 6 3 5 1 7 4 6 1 8 4 7 1 9 4 12 1 10 5 8 1 11 5 9 1 12 5 13 1 13 10 12 1 14 11 13 1 15 12 14 1 16 12 15 1 17 13 16 1 18 13 17 1 @SUBSTRUCTURE 1 DAKF 1 @COMMENT COMMENT SPIRO-BIS(ETHYLENEDITHIA)-SILANE @MOLECULE DAPSUO03 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -6.4937 -5.8959 13.5977 S.1 1 DAPS 1.3180 2 O1 -6.3968 -6.0765 12.1601 O.2 1 DAPS -0.6500 3 O2 -5.4231 -6.3498 14.4673 O.2 1 DAPS -0.6500 4 N1 -11.5048 -8.6609 15.2981 N.3 1 DAPS -0.9000 5 N2 -7.1422 -0.0547 14.6504 N.3 1 DAPS -0.9000 6 C1 -7.9949 -6.6897 14.1248 C.2 1 DAPS -0.0090 7 C2 -8.0469 -7.3317 15.3627 C.2 1 DAPS -0.1500 8 C3 -9.2299 -7.9613 15.7591 C.2 1 DAPS -0.1500 9 C4 -10.3680 -7.9267 14.9464 C.2 1 DAPS 0.1000 10 C5 -10.2738 -7.3411 13.6796 C.2 1 DAPS -0.1500 11 C6 -9.0979 -6.7075 13.2693 C.2 1 DAPS -0.1500 12 C7 -6.7237 -4.1611 13.9127 C.2 1 DAPS -0.0090 13 C8 -6.5048 -3.6628 15.1982 C.2 1 DAPS -0.1500 14 C9 -6.6748 -2.2976 15.4427 C.2 1 DAPS -0.1500 15 C10 -7.0926 -1.4338 14.4249 C.2 1 DAPS 0.1000 16 C11 -7.2365 -1.9395 13.1286 C.2 1 DAPS -0.1500 17 C12 -7.0702 -3.3025 12.8686 C.2 1 DAPS -0.1500 18 H1 -7.1770 -7.3662 16.0145 H 1 DAPS 0.1500 19 H2 -9.2544 -8.4876 16.7103 H 1 DAPS 0.1500 20 H3 -11.1186 -7.3804 12.9962 H 1 DAPS 0.1500 21 H4 -9.0480 -6.2546 12.2819 H 1 DAPS 0.1500 22 H5 -6.1838 -4.3173 16.0052 H 1 DAPS 0.1500 23 H6 -6.4711 -1.9099 16.4379 H 1 DAPS 0.1500 24 H7 -7.4747 -1.2705 12.3052 H 1 DAPS 0.1500 25 H8 -7.1939 -3.6736 11.8538 H 1 DAPS 0.1500 26 H9 -12.3577 -8.3538 14.8413 H 1 DAPS 0.4000 27 H10 -11.6258 -8.7891 16.2978 H 1 DAPS 0.4000 28 H11 -7.7231 0.4549 13.9921 H 1 DAPS 0.4000 29 H12 -7.3306 0.2041 15.6137 H 1 DAPS 0.4000 @BOND 1 1 12 1 2 1 6 1 3 1 3 2 4 1 2 2 5 4 27 1 6 4 26 1 7 4 9 1 8 5 29 1 9 5 28 1 10 5 15 1 11 6 11 2 12 6 7 1 13 7 18 1 14 7 8 2 15 8 19 1 16 8 9 1 17 9 10 2 18 10 20 1 19 10 11 1 20 11 21 1 21 12 17 1 22 12 13 2 23 13 22 1 24 13 14 1 25 14 23 1 26 14 15 2 27 15 16 1 28 16 24 1 29 16 17 2 30 17 25 1 @SUBSTRUCTURE 1 DAPS 1 @COMMENT COMMENT 4,4'-DIAMINODIPHENYL SULFONE (REDETERMINATION OF DICKINSON @MOLECULE DARDEF 30 32 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.1098 -4.6583 11.2672 C.3 1 UNCH 0.2300 2 S2 -6.7188 -5.4855 12.0949 S.3 1 UNCH -0.3710 3 C3 -7.1989 -4.9024 13.6918 C.2 1 UNCH 0.6410 4 N4 -8.2502 -4.0319 13.5837 N.3 1 UNCH -0.7882 5 C5 -8.4452 -2.9713 14.5675 C.3 1 UNCH 0.7801 6 S6 -8.0837 -1.4003 13.6524 S.3 1 UNCH -0.4600 7 C7 -7.9013 -2.2267 12.0476 C.3 1 UNCH 0.2300 8 C8 -8.5832 -3.5810 12.2355 C.3 1 UNCH 0.3691 9 N9 -6.6315 -5.2268 14.7971 N.2 1 UNCH -0.6960 10 C10 -5.5171 -6.1606 14.7952 C.3 1 UNCH 0.2460 11 C11 -9.8297 -2.8897 15.1753 C.2 1 UNCH 0.0462 12 C12 -10.1899 -2.8832 16.5147 C.2 1 UNCH -0.3316 13 N13 -11.5598 -2.8098 16.5170 N.3 1 UNCH 0.0332 14 C14 -11.9805 -2.7820 15.2196 C.2 1 UNCH 0.0365 15 N15 -10.9708 -2.8319 14.3844 N.2 1 UNCH -0.5653 16 C16 -9.3810 -2.9455 17.7527 C.3 1 UNCH 0.1800 17 H11 -8.8957 -5.4063 11.1188 H 1 UNCH 0.0000 18 H12 -7.8189 -4.2597 10.2913 H 1 UNCH 0.0000 19 H5 -7.7079 -3.0275 15.3757 H 1 UNCH 0.0000 20 H71 -6.8326 -2.3246 11.8315 H 1 UNCH 0.0000 21 H72 -8.3657 -1.6436 11.2474 H 1 UNCH 0.0000 22 H8 -9.6683 -3.4583 12.1251 H 1 UNCH 0.0000 23 H101 -5.1872 -6.3165 15.8275 H 1 UNCH 0.0000 24 H102 -4.6587 -5.7677 14.2406 H 1 UNCH 0.0000 25 H103 -5.8066 -7.1401 14.4007 H 1 UNCH 0.0000 26 H13 -12.1584 -2.7868 17.3310 H 1 UNCH 0.2700 27 H14 -13.0263 -2.7271 14.9488 H 1 UNCH 0.1500 28 H161 -8.7884 -3.8656 17.7749 H 1 UNCH 0.0000 29 H162 -10.0109 -2.9269 18.6478 H 1 UNCH 0.0000 30 H163 -8.6958 -2.0933 17.8033 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 8 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 4 am 7 3 9 2 8 4 5 1 9 4 8 1 10 5 6 1 11 5 11 1 12 5 19 1 13 6 7 1 14 7 8 1 15 7 20 1 16 7 21 1 17 8 22 1 18 9 10 1 19 10 23 1 20 10 24 1 21 10 25 1 22 11 12 2 23 11 15 1 24 12 13 1 25 12 16 1 26 13 14 am 27 13 26 1 28 14 15 2 29 14 27 1 30 16 28 1 31 16 29 1 32 16 30 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT CIS-DIHYDRO-3-(5-METHYLIMIDAZOL-4-YL)-5-METHYLIMINO-1H,3H,5 @MOLECULE DARPOB10 39 38 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -9.4504 -5.4197 14.6546 P 1 A1 -0.5964 2 SI1 -8.8638 -5.3234 16.8195 SI 1 A1 0.5905 3 N1 -8.6473 -2.7936 14.7961 N.3 1 A1 -0.7882 4 N2 -9.3323 -3.5617 12.7124 N.3 1 A1 -0.7882 5 C1 -9.0877 -7.0717 17.5057 C.3 1 A1 -0.0805 6 C2 -7.0687 -4.8536 17.0426 C.3 1 A1 -0.0805 7 C3 -9.9703 -4.1840 17.8022 C.3 1 A1 -0.0805 8 C4 -9.1352 -3.8494 14.0550 C.2 1 A1 0.3474 9 C5 -9.5856 -1.7241 15.1519 C.3 1 A1 0.3691 10 C6 -7.3399 -2.2542 14.4009 C.3 1 A1 0.3691 11 C7 -10.6710 -3.1323 12.2656 C.3 1 A1 0.3691 12 C8 -11.5270 -4.2539 11.6975 C.3 1 A1 0.0000 13 C9 -8.4885 -4.2504 11.7182 C.3 1 A1 0.3691 14 C10 -8.1531 -3.3453 10.5427 C.3 1 A1 0.0000 15 H11 -10.1286 -7.3947 17.4094 H 1 A1 0.0000 16 H12 -8.8165 -7.0986 18.5654 H 1 A1 0.0000 17 H13 -8.4508 -7.7821 16.9702 H 1 A1 0.0000 18 H21 -6.9012 -3.7936 16.8370 H 1 A1 0.0000 19 H22 -6.4226 -5.4382 16.3808 H 1 A1 0.0000 20 H23 -6.7514 -5.0419 18.0731 H 1 A1 0.0000 21 H31 -9.7376 -3.1340 17.6109 H 1 A1 0.0000 22 H32 -9.8385 -4.3574 18.8750 H 1 A1 0.0000 23 H33 -11.0247 -4.3522 17.5630 H 1 A1 0.0000 24 H51 -10.5489 -2.1372 15.4693 H 1 A1 0.0000 25 H52 -9.1884 -1.1353 15.9855 H 1 A1 0.0000 26 H53 -9.7579 -1.0511 14.3051 H 1 A1 0.0000 27 H61 -6.6245 -3.0654 14.2272 H 1 A1 0.0000 28 H63 -6.9329 -1.6238 15.1987 H 1 A1 0.0000 29 H71 -10.5632 -2.3399 11.5167 H 1 A1 0.0000 30 H72 -11.2148 -2.6762 13.1007 H 1 A1 0.0000 31 H81 -11.1005 -4.6626 10.7767 H 1 A1 0.0000 32 H82 -12.5241 -3.8728 11.4533 H 1 A1 0.0000 33 H83 -11.6487 -5.0741 12.4098 H 1 A1 0.0000 34 H91 -7.5394 -4.5432 12.1851 H 1 A1 0.0000 35 H92 -8.9625 -5.1736 11.3679 H 1 A1 0.0000 36 H101 -9.0402 -3.1144 9.9452 H 1 A1 0.0000 37 H102 -7.4296 -3.8361 9.8838 H 1 A1 0.0000 38 H103 -7.7186 -2.4003 10.8845 H 1 A1 0.0000 39 H1 -7.4166 -1.6528 13.4886 H 1 A1 0.0000 @BOND 1 1 8 2 2 1 2 1 3 2 7 1 4 2 6 1 5 2 5 1 6 3 10 1 7 3 9 1 8 3 8 1 9 4 13 1 10 4 11 1 11 4 8 1 12 5 17 1 13 5 16 1 14 5 15 1 15 6 20 1 16 6 19 1 17 6 18 1 18 7 23 1 19 7 22 1 20 7 21 1 21 9 26 1 22 9 25 1 23 9 24 1 24 10 39 1 25 10 28 1 26 10 27 1 27 11 30 1 28 11 29 1 29 11 12 1 30 12 33 1 31 12 32 1 32 12 31 1 33 13 35 1 34 13 34 1 35 13 14 1 36 14 38 1 37 14 37 1 38 14 36 1 @SUBSTRUCTURE 1 A1 1 @COMMENT COMMENT (R)-TRIMETHYLSILYL-(S)-DIETHYLAMINO-(S)-DIMETHYLAMINOMETHYL @MOLECULE DARXID 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -12.2640 -3.0381 13.2444 S.2 1 UNCH -0.3800 2 N1 -9.9295 -4.2254 14.2535 N.3 1 UNCH -0.1570 3 N2 -9.2218 -5.4418 13.9900 N.3 1 UNCH -0.4891 4 C1 -11.1018 -4.2191 13.4646 C.2 1 UNCH 0.4256 5 C2 -11.1241 -5.5170 12.7392 C.2 1 UNCH -0.1356 6 C3 -10.0054 -6.1620 13.0892 C.2 1 UNCH -0.0382 7 C4 -9.6049 -7.5126 12.5986 C.3 1 UNCH 0.1382 8 C5 -8.7161 -6.1132 15.1962 C.3 1 UNCH 0.3691 9 C11 -9.2063 -3.0873 14.7121 C.2 1 UNCH 0.1170 10 C21 -7.8185 -2.9940 14.5193 C.2 1 UNCH -0.1500 11 C31 -7.0981 -1.8886 14.9813 C.2 1 UNCH -0.1500 12 C41 -7.7547 -0.8623 15.6537 C.2 1 UNCH -0.1500 13 C51 -9.1281 -0.9443 15.8663 C.2 1 UNCH -0.1500 14 C61 -9.8470 -2.0507 15.4013 C.2 1 UNCH -0.1500 15 H2 -11.8977 -5.8338 12.0622 H 1 UNCH 0.1500 16 H14 -8.5976 -7.4800 12.1712 H 1 UNCH 0.0000 17 H24 -9.6140 -8.2413 13.4152 H 1 UNCH 0.0000 18 H34 -10.2853 -7.8750 11.8207 H 1 UNCH 0.0000 19 H15 -8.0742 -6.9567 14.9208 H 1 UNCH 0.0000 20 H25 -8.1121 -5.4417 15.8136 H 1 UNCH 0.0000 21 H35 -9.5441 -6.4889 15.8080 H 1 UNCH 0.0000 22 H21 -7.2864 -3.7707 13.9758 H 1 UNCH 0.1500 23 H31 -6.0269 -1.8289 14.8081 H 1 UNCH 0.1500 24 H41 -7.1981 -0.0006 16.0124 H 1 UNCH 0.1500 25 H51 -9.6450 -0.1503 16.3994 H 1 UNCH 0.1500 26 H61 -10.9090 -2.0996 15.6227 H 1 UNCH 0.1500 @BOND 1 1 4 2 2 2 3 1 3 2 4 1 4 2 9 1 5 3 6 1 6 3 8 1 7 4 5 1 8 5 6 2 9 5 15 1 10 6 7 1 11 7 16 1 12 7 17 1 13 7 18 1 14 8 19 1 15 8 20 1 16 8 21 1 17 9 10 2 18 9 14 1 19 10 11 1 20 10 22 1 21 11 12 2 22 11 23 1 23 12 13 1 24 12 24 1 25 13 14 2 26 13 25 1 27 14 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,3-DIMETHYL-1-PHENYL-5-THIOPYRAZOLONE @MOLECULE DARZEB 24 25 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -6.5841 -4.9346 14.7919 N.2 1 UNCH -0.1790 2 N2 -6.4862 -4.4724 13.6310 N.2 1 UNCH -0.0620 3 N3 -7.6134 -4.1507 12.9173 N.3 1 UNCH -0.5382 4 C4 -8.8546 -4.8492 13.1762 C.3 1 UNCH 0.7236 5 C41 -9.0207 -5.0812 14.6361 C.2 1 UNCH -0.1435 6 C5 -10.2631 -5.3038 15.2433 C.2 1 UNCH -0.1500 7 C6 -10.3328 -5.5196 16.6187 C.2 1 UNCH -0.1500 8 C7 -9.1662 -5.5222 17.3818 C.2 1 UNCH -0.1500 9 C8 -7.9293 -5.3150 16.7662 C.2 1 UNCH -0.1500 10 C81 -7.8470 -5.0927 15.3880 C.2 1 UNCH 0.1790 11 C31 -7.3636 -3.6281 11.5765 C.3 1 UNCH 0.3001 12 C32 -8.2740 -2.4666 11.2132 C.3 1 UNCH 0.0000 13 O4 -8.7861 -6.0929 12.5093 O.3 1 UNCH -0.6800 14 H31 -6.3255 -3.2766 11.5335 H 1 UNCH 0.0000 15 H32 -7.4643 -4.4458 10.8549 H 1 UNCH 0.0000 16 H33 -8.2114 -1.6711 11.9630 H 1 UNCH 0.0000 17 H34 -7.9850 -2.0489 10.2437 H 1 UNCH 0.0000 18 H35 -9.3195 -2.7805 11.1415 H 1 UNCH 0.0000 19 H41 -9.6938 -4.2657 12.7870 H 1 UNCH 0.0000 20 H42 -7.8515 -6.3414 12.6224 H 1 UNCH 0.4000 21 H5 -11.1719 -5.3140 14.6465 H 1 UNCH 0.1500 22 H6 -11.2950 -5.6910 17.0951 H 1 UNCH 0.1500 23 H7 -9.2166 -5.6940 18.4540 H 1 UNCH 0.1500 24 H8 -7.0201 -5.3313 17.3620 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 1 10 1 3 2 3 1 4 3 4 1 5 3 11 1 6 4 5 1 7 4 13 1 8 4 19 1 9 5 6 2 10 5 10 1 11 6 7 1 12 6 21 1 13 7 8 2 14 7 22 1 15 8 9 1 16 8 23 1 17 9 10 2 18 9 24 1 19 11 12 1 20 11 14 1 21 11 15 1 22 12 16 1 23 12 17 1 24 12 18 1 25 13 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-ETHYL-4-HYDROXY-1,2,3(4H)-BENZOTRIAZINE @MOLECULE DAVWEC 30 30 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 -5.9736 -5.3954 15.6975 BR 1 DASR -0.1100 2 BR2 -8.8488 -7.1364 15.5010 BR 1 DASR -0.1100 3 C1 -8.6523 -2.6581 13.8086 C.2 1 DASR 0.4480 4 C2 -7.3607 -3.2355 14.3965 C.3 1 DASR 0.4394 5 C3 -7.5531 -4.6564 14.9356 C.2 1 DASR -0.0282 6 C4 -8.7243 -5.3446 14.8856 C.2 1 DASR -0.0282 7 C5 -10.0483 -4.7427 14.3335 C.3 1 DASR 0.3784 8 C6 -9.9703 -3.1863 14.3821 C.3 1 DASR 0.3012 9 C7 -6.8269 -2.2449 15.4501 C.3 1 DASR 0.0000 10 C8 -11.3162 -5.2487 15.0827 C.3 1 DASR 0.0000 11 C9 -10.1172 -2.6559 15.8365 C.3 1 DASR 0.0000 12 N1 -6.3816 -3.3014 13.2144 N.2 1 DASR 0.7998 13 N2 -10.0988 -5.2469 12.8742 N.2 1 DASR 0.7998 14 N3 -11.1019 -2.5143 13.5985 N.2 1 DASR 0.7998 15 O1 -8.6166 -1.7243 13.0065 O.2 1 DASR -0.5700 16 O2 -6.5248 -4.2331 12.4115 O.3 1 DASR -0.5200 17 O3 -5.4884 -2.4456 13.1484 O.2 1 DASR -0.5200 18 O4 -10.7895 -6.2396 12.6196 O.3 1 DASR -0.5200 19 O5 -9.3900 -4.6456 12.0610 O.2 1 DASR -0.5200 20 O6 -11.3272 -1.3214 13.8417 O.3 1 DASR -0.5200 21 O7 -11.7859 -3.2073 12.8408 O.2 1 DASR -0.5200 22 H1 -7.4005 -2.2978 16.3810 H 1 DASR 0.0000 23 H2 -6.8919 -1.2080 15.0974 H 1 DASR 0.0000 24 H3 -5.7783 -2.4276 15.7116 H 1 DASR 0.0000 25 H4 -11.5078 -6.3187 14.9460 H 1 DASR 0.0000 26 H5 -12.2276 -4.7442 14.7471 H 1 DASR 0.0000 27 H6 -11.2322 -5.0827 16.1629 H 1 DASR 0.0000 28 H7 -9.5048 -3.2206 16.5465 H 1 DASR 0.0000 29 H8 -11.1536 -2.7121 16.1909 H 1 DASR 0.0000 30 H9 -9.8067 -1.6065 15.9170 H 1 DASR 0.0000 @BOND 1 1 5 1 2 2 6 1 3 3 4 1 4 3 8 1 5 3 15 2 6 4 5 1 7 4 9 1 8 4 12 1 9 5 6 2 10 6 7 1 11 7 8 1 12 7 10 1 13 7 13 1 14 8 11 1 15 8 14 1 16 9 22 1 17 9 23 1 18 9 24 1 19 10 25 1 20 10 26 1 21 10 27 1 22 11 28 1 23 11 29 1 24 11 30 1 25 12 16 1 26 12 17 2 27 13 18 1 28 13 19 2 29 14 20 1 30 14 21 2 @SUBSTRUCTURE 1 DASR 1 @COMMENT COMMENT 3,4-DIBROMO-2,5,6-TRIMETHYL-R-2,C-5,C-6-TRINITROCYCLOHEX-3- @MOLECULE DAVXED 35 35 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -10.4142 -3.7016 13.9288 C.2 1 UNCH 0.4480 2 C2 -9.4306 -4.0374 12.7882 C.3 1 UNCH 0.4394 3 C3 -8.0458 -4.5076 13.2591 C.2 1 UNCH -0.2764 4 C4 -7.7604 -4.6090 14.5804 C.2 1 UNCH 0.0662 5 C5 -8.6664 -4.3497 15.7716 C.3 1 UNCH 0.3784 6 C6 -10.1646 -4.2298 15.3537 C.3 1 UNCH 0.3012 7 C7 -10.0846 -5.0265 11.8028 C.3 1 UNCH 0.0000 8 C8 -7.0545 -4.8094 12.1459 C.3 1 UNCH 0.1382 9 C9 -8.4530 -5.3627 16.9400 C.3 1 UNCH 0.0000 10 C10 -11.0431 -3.4271 16.3530 C.3 1 UNCH 0.0000 11 N1 -9.2506 -2.6802 12.0629 N.2 1 UNCH 0.7998 12 N2 -6.4372 -5.0740 14.9484 N.2 1 UNCH 0.8356 13 N3 -8.2622 -2.9583 16.2950 N.2 1 UNCH 0.7998 14 N4 -10.7260 -5.6485 15.2943 N.2 1 UNCH 0.7998 15 O1 -11.4644 -3.0966 13.6822 O.2 1 UNCH -0.5700 16 O2 -8.6301 -1.8004 12.6718 O.3 1 UNCH -0.5200 17 O3 -9.6939 -2.5608 10.9132 O.2 1 UNCH -0.5200 18 O4 -5.7187 -4.2718 15.5460 O.3 1 UNCH -0.5200 19 O5 -6.1672 -6.2478 14.6803 O.2 1 UNCH -0.5200 20 O6 -8.2426 -2.0448 15.4663 O.3 1 UNCH -0.5200 21 O7 -8.0767 -2.8190 17.5081 O.2 1 UNCH -0.5200 22 O8 -10.1531 -6.4343 14.5322 O.3 1 UNCH -0.5200 23 O9 -11.6628 -5.9548 16.0362 O.2 1 UNCH -0.5200 24 H1 -8.5392 -6.4013 16.6021 H 1 UNCH 0.0000 25 H2 -9.1831 -5.2165 17.7440 H 1 UNCH 0.0000 26 H3 -7.4628 -5.2713 17.4032 H 1 UNCH 0.0000 27 H4 -10.8066 -2.3575 16.3292 H 1 UNCH 0.0000 28 H5 -10.9232 -3.7778 17.3837 H 1 UNCH 0.0000 29 H6 -12.1118 -3.4964 16.1116 H 1 UNCH 0.0000 30 H7 -7.1043 -4.0559 11.3539 H 1 UNCH 0.0000 31 H8 -7.2759 -5.7858 11.7033 H 1 UNCH 0.0000 32 H9 -6.0133 -4.8161 12.4796 H 1 UNCH 0.0000 33 H10 -10.1102 -6.0466 12.1932 H 1 UNCH 0.0000 34 H11 -9.5462 -5.0792 10.8485 H 1 UNCH 0.0000 35 H12 -11.1209 -4.7472 11.5771 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 15 2 4 2 3 1 5 2 7 1 6 2 11 1 7 3 4 2 8 3 8 1 9 4 5 1 10 4 12 1 11 5 6 1 12 5 9 1 13 5 13 1 14 6 10 1 15 6 14 1 16 7 33 1 17 7 34 1 18 7 35 1 19 8 30 1 20 8 31 1 21 8 32 1 22 9 24 1 23 9 25 1 24 9 26 1 25 10 27 1 26 10 28 1 27 10 29 1 28 11 16 1 29 11 17 2 30 12 18 1 31 12 19 2 32 13 20 1 33 13 21 2 34 14 22 1 35 14 23 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,3,5,6-TETRAMETHYL-R-2,4,C-5,T-6-TETRANITROCYCLOHEX-3-ENON @MOLECULE DAWXII 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.0537 -4.5754 14.1171 C.2 1 DAWX -0.0400 2 C2 -9.1972 -4.4901 14.8380 C.2 1 DAWX -0.2050 3 C3 -9.3966 -5.9714 14.9906 C.3 1 DAWX 0.7340 4 C4 -8.1170 -6.1388 14.1116 C.3 1 DAWX 0.7340 5 N5 -7.1817 -3.7502 13.5783 N.3 1 DAWX -0.8671 6 C6 -6.1286 -4.1715 12.6754 C.3 1 DAWX 0.3691 7 N7 -9.8983 -3.3543 15.2896 N.2 1 DAWX 0.9070 8 N8 -10.9133 -3.5519 16.0213 N.2 1 DAWX -0.4530 9 C9 -11.5573 -2.2992 16.4216 C.3 1 DAWX 0.2460 10 O10 -9.4402 -2.2297 14.9021 O.3 1 DAWX -0.6330 11 F11 -10.5319 -6.5055 14.4666 F 1 DAWX -0.2980 12 F12 -9.3094 -6.4873 16.2456 F 1 DAWX -0.2980 13 F13 -8.3024 -6.7418 12.9064 F 1 DAWX -0.2980 14 F14 -7.0833 -6.8031 14.6941 F 1 DAWX -0.2980 15 H5 -7.3567 -2.7404 13.5849 H 1 DAWX 0.4000 16 H61 -6.5498 -4.5021 11.7207 H 1 DAWX 0.0000 17 H62 -5.5397 -4.9867 13.1082 H 1 DAWX 0.0000 18 H63 -5.4525 -3.3335 12.4802 H 1 DAWX 0.0000 19 H91 -10.8829 -1.6696 17.0123 H 1 DAWX 0.0000 20 H92 -12.4214 -2.5340 17.0510 H 1 DAWX 0.0000 21 H93 -11.9255 -1.7399 15.5545 H 1 DAWX 0.0000 @BOND 1 1 5 1 2 1 4 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 12 1 7 3 11 1 8 3 4 1 9 4 14 1 10 4 13 1 11 5 15 1 12 5 6 1 13 6 18 1 14 6 17 1 15 6 16 1 16 7 10 1 17 7 8 2 18 8 9 1 19 9 21 1 20 9 20 1 21 9 19 1 @SUBSTRUCTURE 1 DAWX 1 @COMMENT COMMENT 3,3,4,4-TETRAFLUORO-N-METHYL-2-(CIS,S-TRANS-METHYL-N,N,O-AZ @MOLECULE DAWYUV 17 18 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -8.2706 -1.2595 14.6474 CL 1 DAWX -0.1400 2 O1 -8.0596 -5.7210 15.4391 O.3 1 DAWX -0.2325 3 C2 -7.3133 -4.8532 16.2179 C.2 1 DAWX 0.7056 4 C3 -7.4211 -3.4227 15.9165 C.2 1 DAWX -0.1356 5 C4 -8.2012 -2.9604 14.9362 C.2 1 DAWX 0.1116 6 C5 -9.8324 -3.4985 13.0691 C.2 1 DAWX -0.1500 7 C6 -10.5474 -4.4554 12.3382 C.2 1 DAWX -0.1500 8 C7 -10.4278 -5.8105 12.6445 C.2 1 DAWX -0.1500 9 C8 -9.5929 -6.2128 13.6823 C.2 1 DAWX -0.1500 10 C9 -8.8870 -5.2479 14.4015 C.2 1 DAWX 0.0825 11 C10 -8.9868 -3.8844 14.1177 C.2 1 DAWX 0.0284 12 O11 -6.5883 -5.2460 17.1244 O.2 1 DAWX -0.5700 13 H3 -6.8259 -2.7689 16.5422 H 1 DAWX 0.1500 14 H5 -9.9539 -2.4523 12.7981 H 1 DAWX 0.1500 15 H6 -11.1998 -4.1392 11.5270 H 1 DAWX 0.1500 16 H7 -10.9848 -6.5500 12.0744 H 1 DAWX 0.1500 17 H8 -9.4920 -7.2658 13.9297 H 1 DAWX 0.1500 @BOND 1 1 5 1 2 2 3 1 3 2 10 1 4 3 4 1 5 3 12 2 6 4 5 2 7 4 13 1 8 5 11 1 9 6 7 2 10 6 11 1 11 6 14 1 12 7 8 1 13 7 15 1 14 8 9 2 15 8 16 1 16 9 10 1 17 9 17 1 18 10 11 2 @SUBSTRUCTURE 1 DAWX 1 @COMMENT COMMENT 4-CHLORO-COUMARIN @MOLECULE DAYWEF 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -7.1548 -4.0623 14.3121 P 1 UNCH 1.5136 2 P2 -9.8261 -4.1855 15.1298 P 1 UNCH 1.5136 3 O2 -8.7016 -4.2815 14.0074 O.3 1 UNCH -0.5424 4 O11 -6.7257 -5.2466 15.3078 O.3 1 UNCH -0.5512 5 O13 -6.4504 -4.4959 12.9258 O.3 1 UNCH -0.5512 6 O14 -6.7950 -2.6810 14.7536 O.2 1 UNCH -0.7000 7 C14 -6.6091 -5.8365 12.4985 C.3 1 UNCH 0.2800 8 C15 -6.1182 -6.7983 13.5687 C.3 1 UNCH 0.0000 9 C16 -6.8809 -6.5818 14.8655 C.3 1 UNCH 0.2800 10 O21 -11.1939 -4.2471 14.2744 O.3 1 UNCH -0.5512 11 O23 -9.8069 -2.6663 15.6495 O.3 1 UNCH -0.5512 12 O24 -9.7417 -5.2350 16.1899 O.2 1 UNCH -0.7000 13 C24 -10.0595 -1.6357 14.7133 C.3 1 UNCH 0.2800 14 C25 -11.4050 -1.8543 14.0407 C.3 1 UNCH 0.0000 15 C26 -11.4364 -3.2061 13.3457 C.3 1 UNCH 0.2800 16 H141 -7.6609 -6.0171 12.2523 H 1 UNCH 0.0000 17 H142 -6.0266 -5.9692 11.5816 H 1 UNCH 0.0000 18 H151 -6.2266 -7.8335 13.2304 H 1 UNCH 0.0000 19 H152 -5.0544 -6.6041 13.7519 H 1 UNCH 0.0000 20 H161 -6.4916 -7.2441 15.6448 H 1 UNCH 0.0000 21 H162 -7.9450 -6.8057 14.7394 H 1 UNCH 0.0000 22 H241 -10.0592 -0.6825 15.2507 H 1 UNCH 0.0000 23 H242 -9.2509 -1.6025 13.9762 H 1 UNCH 0.0000 24 H251 -11.6086 -1.0520 13.3246 H 1 UNCH 0.0000 25 H252 -12.1871 -1.8382 14.8094 H 1 UNCH 0.0000 26 H261 -10.6957 -3.2578 12.5407 H 1 UNCH 0.0000 27 H262 -12.4219 -3.3744 12.9006 H 1 UNCH 0.0000 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 6 2 5 2 3 1 6 2 10 1 7 2 11 1 8 2 12 2 9 4 9 1 10 5 7 1 11 7 8 1 12 7 16 1 13 7 17 1 14 8 9 1 15 8 18 1 16 8 19 1 17 9 20 1 18 9 21 1 19 10 15 1 20 11 13 1 21 13 14 1 22 13 22 1 23 13 23 1 24 14 15 1 25 14 24 1 26 14 25 1 27 15 26 1 28 15 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT BIS(2-OXO-1,3,2LAMBDA-5--DIOXAPHOSPHORINAN-2-YL) OXIDE P,P' @MOLECULE DAZVEF 27 30 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.0086 -4.6838 13.7441 C.2 1 UNCH 0.5700 2 O1 -7.1328 -5.2365 13.0903 O.2 1 UNCH -0.5700 3 C2 -9.4411 -4.6609 13.2991 C.3 1 UNCH 0.0000 4 C3 -9.7103 -4.6526 11.7949 C.3 1 UNCH -0.2000 5 C4 -9.9817 -5.8977 12.5833 C.3 1 UNCH -0.2000 6 C5 -10.4002 -3.9374 14.1938 C.2 1 UNCH 0.5700 7 O2 -11.3334 -3.2788 13.7536 O.2 1 UNCH -0.5700 8 C6 -10.1670 -4.1088 15.6636 C.3 1 UNCH 0.0000 9 C7 -11.1950 -3.5234 16.6309 C.3 1 UNCH -0.2000 10 C8 -11.1558 -5.0047 16.4079 C.3 1 UNCH -0.2000 11 C9 -8.7346 -4.1316 16.1088 C.2 1 UNCH 0.5700 12 O3 -8.4208 -4.2568 17.2860 O.2 1 UNCH -0.5700 13 C10 -7.7110 -3.9741 15.0280 C.3 1 UNCH 0.0000 14 C11 -6.2497 -3.7853 15.4325 C.3 1 UNCH -0.2000 15 C12 -7.0257 -2.6124 14.9204 C.3 1 UNCH -0.2000 16 H1 -8.8636 -4.6583 11.1158 H 1 UNCH 0.1000 17 H2 -10.5608 -4.0925 11.4199 H 1 UNCH 0.1000 18 H3 -11.0188 -6.1775 12.7353 H 1 UNCH 0.1000 19 H4 -9.3176 -6.7428 12.4318 H 1 UNCH 0.1000 20 H5 -12.0364 -2.9702 16.2265 H 1 UNCH 0.1000 21 H6 -10.8508 -3.1468 17.5889 H 1 UNCH 0.1000 22 H7 -11.9764 -5.4492 15.8546 H 1 UNCH 0.1000 23 H8 -10.7871 -5.6251 17.2185 H 1 UNCH 0.1000 24 H9 -5.9957 -3.8087 16.4874 H 1 UNCH 0.1000 25 H10 -5.4765 -4.2036 14.7961 H 1 UNCH 0.1000 26 H11 -6.7683 -2.2340 13.9365 H 1 UNCH 0.1000 27 H12 -7.2892 -1.8378 15.6332 H 1 UNCH 0.1000 @BOND 1 1 2 2 2 1 3 1 3 1 13 1 4 3 4 1 5 3 5 1 6 3 6 1 7 4 5 1 8 4 16 1 9 4 17 1 10 5 18 1 11 5 19 1 12 6 7 2 13 6 8 1 14 8 9 1 15 8 10 1 16 8 11 1 17 9 10 1 18 9 20 1 19 9 21 1 20 10 22 1 21 10 23 1 22 11 12 2 23 11 13 1 24 13 14 1 25 13 15 1 26 14 15 1 27 14 24 1 28 14 25 1 29 15 26 1 30 15 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT TRISPIRO(2.1.2.1.2.1)DODECANE-4,8,12-TRIONE @MOLECULE DEBMOM01 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 14.4789 1.2575 0.3363 O.2 1 DEBM -0.5700 2 O2 14.5714 3.4520 0.7891 O.3 1 DEBM -0.6500 3 O3 15.3706 4.7475 2.6282 O.3 1 DEBM -0.9000 4 O4 16.3558 4.5074 4.6798 O.2 1 DEBM -0.9000 5 C1 14.7892 2.1687 1.0982 C.2 1 DEBM 0.7056 6 C2 15.4222 1.8503 2.3971 C.2 1 DEBM -0.1356 7 C3 15.8656 2.5953 3.4206 C.2 1 DEBM -0.4000 8 C4 15.8646 4.1025 3.5954 C.2 1 DEBM 1.0500 9 H1 14.8745 4.0887 1.5037 H 1 DEBM 0.5000 10 H2 15.5325 0.7728 2.5034 H 1 DEBM 0.1500 11 H3 16.2993 2.0763 4.2752 H 1 DEBM 0.1500 @BOND 1 1 5 2 2 2 5 1 3 2 9 1 4 3 8 1 5 4 8 2 6 5 6 1 7 6 7 2 8 6 10 1 9 7 8 1 10 7 11 1 @SUBSTRUCTURE 1 DEBM 1 @COMMENT COMMENT GUANIDINIUM HYDROGEN MALEATE (FORM II) @MOLECULE DECJAW 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.3520 3.2066 5.1458 O.3 1 UNCH -0.0191 2 N2 -0.8627 3.8253 5.4491 N.2 1 UNCH -0.4097 3 C3 -1.0634 4.6963 4.4628 C.2 1 UNCH 0.3508 4 C31 -0.0241 4.7177 3.5313 C.2 1 UNCH -0.1810 5 C4 0.2970 5.5138 2.3287 C.3 1 UNCH 0.1810 6 C5 1.8303 5.6090 2.1635 C.3 1 UNCH 0.5030 7 N6 2.4850 4.2772 2.2326 N.3 1 UNCH -0.9060 8 C7 2.1390 3.3398 3.4468 C.3 1 UNCH 0.5770 9 C71 0.8269 3.7435 3.9978 C.2 1 UNCH -0.0400 10 C8 2.0637 1.8834 2.8832 C.2 1 UNCH 0.9060 11 O81 1.9595 1.9332 1.6068 O.2 1 UNCH -0.9000 12 O82 2.2188 0.9315 3.6760 O.3 1 UNCH -0.9000 13 O3 -2.1790 5.4304 4.5118 O.3 1 UNCH -0.5120 14 H41 -0.1409 5.0336 1.4456 H 1 UNCH 0.0000 15 H45 -0.1253 6.5215 2.4039 H 1 UNCH 0.0000 16 H51 2.2786 6.2161 2.9579 H 1 UNCH 0.0000 17 H55 2.0922 6.0449 1.1948 H 1 UNCH 0.0000 18 H61 2.1654 3.6350 1.4586 H 1 UNCH 0.4500 19 H65 3.5017 4.2779 2.1157 H 1 UNCH 0.4500 20 H71 2.9533 3.4684 4.1649 H 1 UNCH 0.0000 21 H3 -2.2894 5.9334 3.6926 H 1 UNCH 0.4500 @BOND 1 1 2 1 2 1 9 1 3 2 3 2 4 3 4 1 5 3 13 1 6 4 5 1 7 4 9 2 8 5 6 1 9 5 14 1 10 5 15 1 11 6 7 1 12 6 16 1 13 6 17 1 14 7 8 1 15 7 18 1 16 7 19 1 17 8 9 1 18 8 10 1 19 8 20 1 20 10 11 2 21 10 12 1 22 13 21 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (RS)-3-HYDROXY-4,5,6,7-TETRAHYDROISOXAZOLO(5,4-C)PYRIDINE-7 @MOLECULE DECKUR 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.9060 -3.0637 14.8608 N.3 1 UNCH -0.8382 2 C2 -9.1567 -3.3948 13.5434 C.2 1 UNCH -0.0500 3 C3 -8.9806 -4.6144 13.0205 C.2 1 UNCH 0.0288 4 C4 -8.4424 -5.6615 13.9289 C.2 1 UNCH 0.6156 5 N5 -8.1284 -5.2891 15.2320 N.3 1 UNCH -0.6602 6 C6 -7.7836 -6.3404 16.1792 C.3 1 UNCH 0.3001 7 C7 -9.0411 -6.8111 16.9129 C.3 1 UNCH 0.0000 8 C8 -9.7824 -5.6325 17.5541 C.3 1 UNCH 0.0000 9 C9 -10.0224 -4.4956 16.5521 C.3 1 UNCH 0.0000 10 C9_ -8.7093 -4.1103 15.8537 C.3 1 UNCH 0.6692 11 C11 -9.3092 -4.8222 11.5841 C.2 1 UNCH 0.6156 12 O12 -9.7602 -3.9371 10.8630 O.2 1 UNCH -0.5700 13 N13 -9.0890 -6.0678 11.0865 N.3 1 UNCH -0.8000 14 O17 -8.2682 -6.8092 13.5113 O.2 1 UNCH -0.5700 15 C18 -9.1660 -1.7201 15.3683 C.3 1 UNCH 0.3691 16 H2 -9.5133 -2.5675 12.9317 H 1 UNCH 0.1500 17 H61 -7.3059 -7.1838 15.6698 H 1 UNCH 0.0000 18 H62 -7.0549 -5.9316 16.8891 H 1 UNCH 0.0000 19 H71 -9.7135 -7.3107 16.2044 H 1 UNCH 0.0000 20 H72 -8.7741 -7.5460 17.6801 H 1 UNCH 0.0000 21 H81 -10.7389 -5.9739 17.9651 H 1 UNCH 0.0000 22 H82 -9.1903 -5.2506 18.3951 H 1 UNCH 0.0000 23 H91 -10.7674 -4.8201 15.8140 H 1 UNCH 0.0000 24 H92 -10.4506 -3.6332 17.0756 H 1 UNCH 0.0000 25 H92_ -7.9849 -3.7583 16.6001 H 1 UNCH 0.0000 26 H131 -9.2950 -6.2537 10.1162 H 1 UNCH 0.3700 27 H132 -8.7166 -6.8132 11.6724 H 1 UNCH 0.3700 28 H181 -8.6508 -1.5465 16.3190 H 1 UNCH 0.0000 29 H182 -10.2398 -1.5725 15.5233 H 1 UNCH 0.0000 30 H183 -8.8101 -0.9631 14.6609 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 10 1 3 1 15 1 4 2 3 2 5 2 16 1 6 3 4 1 7 3 11 1 8 4 5 am 9 4 14 2 10 5 6 1 11 5 10 1 12 6 7 1 13 6 17 1 14 6 18 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 9 1 19 8 21 1 20 8 22 1 21 9 10 1 22 9 23 1 23 9 24 1 24 10 25 1 25 11 12 2 26 11 13 am 27 13 26 1 28 13 27 1 29 15 28 1 30 15 29 1 31 15 30 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT TRANS-1-METHYL-4-OXO-1,6,7,8,9,9A-HEXAHYDRO-4H-PYRIDO(1,2-A @MOLECULE DECRIM 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.0627 -3.7054 14.6274 O.3 1 DECR -0.3330 2 N1 -10.0433 -4.2177 13.7919 N.2 1 DECR -0.7470 3 N3 -9.7265 -2.2153 15.1401 N.3 1 DECR -0.8110 4 C1 -9.3525 -3.3393 14.5318 C.2 1 DECR 0.9250 5 C2 -7.9087 -4.8228 13.8605 C.2 1 DECR 0.1400 6 C3 -6.7381 -5.5333 13.6372 C.2 1 DECR -0.1500 7 C4 -6.8645 -6.6512 12.8039 C.2 1 DECR -0.1500 8 C5 -8.0985 -7.0124 12.2442 C.2 1 DECR -0.1500 9 C6 -9.2637 -6.2691 12.4962 C.2 1 DECR -0.1500 10 C7 -9.1380 -5.1539 13.3265 C.2 1 DECR 0.3330 11 C8 -11.4556 -4.3032 13.5121 C.3 1 DECR 0.5140 12 C10 -11.0017 -1.5460 14.8927 C.3 1 DECR 0.4895 13 C11 -8.7639 -1.5438 16.0361 C.3 1 DECR 0.4895 14 H3 -5.7903 -5.2442 14.0760 H 1 DECR 0.1500 15 H4 -5.9831 -7.2549 12.5850 H 1 DECR 0.1500 16 H5 -8.1522 -7.8904 11.5999 H 1 DECR 0.1500 17 H101 -10.9445 -0.4929 15.1854 H 1 DECR 0.0000 18 H102 -11.7870 -2.0293 15.4789 H 1 DECR 0.0000 19 H112 -7.9841 -1.0675 15.4349 H 1 DECR 0.0000 20 H1 -10.2038 -6.5705 12.0482 H 1 DECR 0.1500 21 H2 -11.2428 -1.5766 13.8271 H 1 DECR 0.0000 22 H6 -9.2704 -0.7835 16.6381 H 1 DECR 0.0000 23 H7 -8.3197 -2.2747 16.7190 H 1 DECR 0.0000 24 H8 -11.7492 -5.3164 13.2270 H 1 DECR 0.0000 25 H9 -12.0239 -4.0440 14.4081 H 1 DECR 0.0000 26 H10 -11.7034 -3.6170 12.6984 H 1 DECR 0.0000 @BOND 1 1 4 1 2 1 5 1 3 2 4 2 4 2 10 1 5 2 11 1 6 3 4 am 7 3 12 1 8 3 13 1 9 5 6 2 10 5 10 1 11 6 7 1 12 6 14 1 13 7 8 2 14 7 15 1 15 8 9 1 16 8 16 1 17 9 10 2 18 9 20 1 19 11 26 1 20 11 25 1 21 11 24 1 22 12 17 1 23 12 18 1 24 12 21 1 25 13 19 1 26 13 22 1 27 13 23 1 @SUBSTRUCTURE 1 DECR 1 @COMMENT COMMENT 3-METHYL-2-DIMETHYLAMINOBENZOXAZOLIUM IODIDE MONOHYDRATE @MOLECULE DEDCIY 20 21 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -12.5242 -5.2171 15.1876 CL 1 UNCH -0.1770 2 CL2 -9.8869 -1.8339 11.9121 CL 1 UNCH -0.1770 3 CL3 -6.9983 -4.0558 16.8673 CL 1 UNCH -0.2900 4 O1 -5.2447 -3.5189 14.1694 O.2 1 UNCH -0.5700 5 N1 -7.3916 -3.0173 13.4546 N.3 1 UNCH -0.5470 6 C1 -11.0413 -4.5337 14.6412 C.2 1 UNCH 0.1770 7 C2 -11.0641 -3.5703 13.6190 C.2 1 UNCH -0.1500 8 C3 -9.8710 -3.0082 13.1651 C.2 1 UNCH 0.1770 9 C4 -8.6872 -3.4275 13.7481 C.2 1 UNCH 0.1170 10 C5 -8.6600 -4.3846 14.7649 C.2 1 UNCH -0.1435 11 C6 -9.8400 -4.9510 15.2243 C.2 1 UNCH -0.1500 12 C7 -6.4529 -3.6745 14.2453 C.2 1 UNCH 0.5690 13 C8 -7.2326 -4.6206 15.1935 C.3 1 UNCH 0.4945 14 C9 -6.7738 -6.0614 15.0331 C.3 1 UNCH 0.0000 15 H2 -12.0120 -3.2640 13.1834 H 1 UNCH 0.1500 16 H6 -9.8344 -5.6904 16.0204 H 1 UNCH 0.1500 17 H1 -7.1425 -2.3340 12.7516 H 1 UNCH 0.3700 18 H91 -5.7137 -6.1724 15.2880 H 1 UNCH 0.0000 19 H92 -6.8921 -6.4011 13.9971 H 1 UNCH 0.0000 20 H93 -7.3491 -6.7431 15.6696 H 1 UNCH 0.0000 @BOND 1 1 6 1 2 2 8 1 3 3 13 1 4 4 12 2 5 5 9 1 6 5 12 am 7 5 17 1 8 6 7 2 9 6 11 1 10 7 8 1 11 7 15 1 12 8 9 2 13 9 10 1 14 10 11 2 15 10 13 1 16 11 16 1 17 12 13 1 18 13 14 1 19 14 18 1 20 14 19 1 21 14 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3,5,7-TRICHLORO-3-METHYL-3H-INDOL-2-ONE @MOLECULE DEDSIO 30 30 1 0 0 SMALL USER_CHARGES @ATOM 1 I1 -5.9277 -3.7485 17.5165 I 1 DEDS -0.1900 2 N1 -7.6031 -5.6789 15.2548 N.3 1 DEDS -0.3290 3 O1 -9.1485 -7.0536 16.3866 O.2 1 DEDS -0.5700 4 C1 -8.0396 -6.6712 16.0915 C.2 1 DEDS 0.5770 5 C2 -6.6071 -7.0835 16.4559 C.3 1 DEDS 0.0530 6 C3 -6.1729 -6.0175 15.4274 C.3 1 DEDS 0.2250 7 C4 -5.2773 -4.8394 15.8054 C.3 1 DEDS 0.1900 8 C5 -8.2644 -4.8552 14.4181 C.1 1 DEDS 0.0440 9 C6 -8.8468 -4.1161 13.6732 C.1 1 DEDS -0.1050 10 C7 -9.5386 -3.2286 12.7774 C.2 1 DEDS 0.8250 11 O2 -8.9902 -2.8082 11.7717 O.2 1 DEDS -0.5700 12 O3 -10.7945 -2.9591 13.2053 O.3 1 DEDS -0.4300 13 C8 -11.6616 -2.0825 12.4433 C.3 1 DEDS 0.2800 14 C9 -11.0854 -0.6646 12.3609 C.3 1 DEDS 0.0000 15 C10 -12.9718 -2.0345 13.2440 C.3 1 DEDS 0.0000 16 C11 -11.9567 -2.6611 11.0550 C.3 1 DEDS 0.0000 17 H21 -6.3491 -6.9088 17.5022 H 1 DEDS 0.0000 18 H22 -6.3637 -8.1140 16.1833 H 1 DEDS 0.0000 19 H3 -5.7854 -6.4814 14.5077 H 1 DEDS 0.0000 20 H41 -4.2636 -5.2123 15.9925 H 1 DEDS 0.0000 21 H42 -5.1997 -4.1530 14.9539 H 1 DEDS 0.0000 22 H91 -11.8086 0.0350 11.9280 H 1 DEDS 0.0000 23 H92 -10.8019 -0.3018 13.3553 H 1 DEDS 0.0000 24 H93 -10.1827 -0.6256 11.7439 H 1 DEDS 0.0000 25 H101 -13.7192 -1.3943 12.7638 H 1 DEDS 0.0000 26 H102 -12.7948 -1.6590 14.2587 H 1 DEDS 0.0000 27 H103 -13.3969 -3.0388 13.3562 H 1 DEDS 0.0000 28 H111 -11.0696 -2.6584 10.4143 H 1 DEDS 0.0000 29 H112 -12.7341 -2.0860 10.5406 H 1 DEDS 0.0000 30 H113 -12.2865 -3.7034 11.1303 H 1 DEDS 0.0000 @BOND 1 1 7 1 2 2 4 am 3 2 6 1 4 2 8 1 5 3 4 2 6 4 5 1 7 5 6 1 8 5 17 1 9 5 18 1 10 6 7 1 11 6 19 1 12 7 20 1 13 7 21 1 14 8 9 3 15 9 10 1 16 10 11 2 17 10 12 1 18 12 13 1 19 13 14 1 20 13 15 1 21 13 16 1 22 14 22 1 23 14 23 1 24 14 24 1 25 15 25 1 26 15 26 1 27 15 27 1 28 16 28 1 29 16 29 1 30 16 30 1 @SUBSTRUCTURE 1 DEDS 1 @COMMENT COMMENT 3-(4-IODOMETHYL-2-OXO-1-AZETIDINYL)-PROPYNOIC ACID T-BUTYL @MOLECULE DEFGIE 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -7.6503 -1.9638 17.5989 O.3 1 DEFG -0.6330 2 O2 -8.2970 -8.6174 11.9631 O.2 1 DEFG -0.5700 3 N1 -7.8676 -3.2432 15.4362 N.3 1 DEFG -0.4580 4 N2 -8.7696 -2.2352 15.6402 N.2 1 DEFG -0.2490 5 N3 -8.5539 -1.6405 16.7510 N.2 1 DEFG 0.7410 6 N4 -10.4153 -7.9000 11.6863 N.3 1 DEFG -0.8000 7 C1 -8.2447 -4.3502 14.6567 C.2 1 DEFG 0.1000 8 C2 -7.4565 -5.5082 14.6883 C.2 1 DEFG -0.1500 9 C3 -7.7630 -6.6105 13.8830 C.2 1 DEFG -0.1500 10 C4 -8.8600 -6.5678 13.0169 C.2 1 DEFG 0.0862 11 C5 -9.6269 -5.4011 12.9415 C.2 1 DEFG -0.1500 12 C6 -9.3129 -4.3018 13.7508 C.2 1 DEFG -0.1500 13 C7 -9.4532 -0.5219 17.0486 C.3 1 DEFG 0.0990 14 C8 -9.1468 -7.7630 12.1793 C.2 1 DEFG 0.5438 15 H1 -7.2929 -3.4518 16.2594 H 1 DEFG 0.4000 16 H2 -6.5894 -5.5640 15.3427 H 1 DEFG 0.1500 17 H3 -7.1384 -7.5008 13.9309 H 1 DEFG 0.1500 18 H41 -10.6146 -8.7831 11.2330 H 1 DEFG 0.3700 19 H42 -11.1979 -7.3917 12.0710 H 1 DEFG 0.3700 20 H5 -10.4493 -5.3117 12.2384 H 1 DEFG 0.1500 21 H6 -9.9079 -3.3965 13.6574 H 1 DEFG 0.1500 22 H71 -9.1601 -0.0677 17.9985 H 1 DEFG 0.0000 23 H72 -10.4738 -0.9061 17.1196 H 1 DEFG 0.0000 24 H73 -9.3720 0.2148 16.2455 H 1 DEFG 0.0000 @BOND 1 1 5 1 2 2 14 2 3 3 15 1 4 3 7 1 5 3 4 1 6 4 5 2 7 5 13 1 8 6 19 1 9 6 18 1 10 6 14 am 11 7 12 1 12 7 8 2 13 8 16 1 14 8 9 1 15 9 17 1 16 9 10 2 17 10 14 1 18 10 11 1 19 11 20 1 20 11 12 2 21 12 21 1 22 13 24 1 23 13 23 1 24 13 22 1 @SUBSTRUCTURE 1 DEFG 1 @COMMENT COMMENT 3-(4-CARBAMOYLPHENYL)-1-METHYLTRIAZENE 1-OXIDE (ANTITUMOUR @MOLECULE DEFLEF 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 C7 -9.1314 -3.5948 15.6257 C.3 1 DEFL 0.6002 2 N1 -7.7250 -3.6049 15.3432 N.3 1 DEFL -0.3441 3 N11 -6.9334 -2.5823 15.8506 N.2 1 DEFL 1.0240 4 O12 -7.5588 -1.6178 16.2889 O.3 1 DEFL -0.5200 5 O13 -5.7189 -2.7332 15.7835 O.2 1 DEFL -0.5200 6 C2 -7.2435 -4.8845 15.1191 C.2 1 DEFL 0.6900 7 O21 -6.0872 -5.2548 15.0130 O.2 1 DEFL -0.5700 8 N3 -8.3595 -5.7414 14.9780 N.3 1 DEFL -0.4201 9 C31 -8.3523 -6.9662 15.6140 C.2 1 DEFL 0.5690 10 C33 -7.1899 -7.8774 15.3173 C.3 1 DEFL 0.0610 11 O32 -9.2218 -7.2723 16.4290 O.2 1 DEFL -0.5700 12 C8 -9.5719 -4.9472 15.0440 C.3 1 DEFL 0.6002 13 N4 -10.0990 -4.5535 13.7691 N.3 1 DEFL -0.3441 14 N41 -10.7339 -5.5078 12.9842 N.2 1 DEFL 1.0240 15 O43 -10.5619 -6.6701 13.3489 O.3 1 DEFL -0.5200 16 O42 -11.3625 -5.1013 12.0137 O.2 1 DEFL -0.5200 17 C5 -10.4324 -3.2093 13.7310 C.2 1 DEFL 0.6900 18 O51 -11.0421 -2.6006 12.8689 O.2 1 DEFL -0.5700 19 N6 -9.8896 -2.6024 14.8872 N.3 1 DEFL -0.4201 20 C61 -10.6610 -1.7109 15.6047 C.2 1 DEFL 0.5690 21 C62 -11.2269 -0.5395 14.8449 C.3 1 DEFL 0.0610 22 O63 -10.9224 -1.8980 16.7924 O.2 1 DEFL -0.5700 23 H1 -10.3778 -5.3843 15.6469 H 1 DEFL 0.0000 24 H2 -9.2798 -3.5739 16.7128 H 1 DEFL 0.0000 25 H3 -12.2319 -0.7810 14.4902 H 1 DEFL 0.0000 26 H4 -11.2764 0.3258 15.5124 H 1 DEFL 0.0000 27 H5 -10.5849 -0.2723 14.0011 H 1 DEFL 0.0000 28 H6 -6.4077 -7.7332 16.0666 H 1 DEFL 0.0000 29 H7 -7.5352 -8.9149 15.3490 H 1 DEFL 0.0000 30 H8 -6.7905 -7.6904 14.3167 H 1 DEFL 0.0000 @BOND 1 1 24 1 2 1 19 1 3 1 12 1 4 1 2 1 5 2 6 am 6 2 3 1 7 3 5 2 8 3 4 1 9 6 8 am 10 6 7 2 11 8 12 1 12 8 9 am 13 9 11 2 14 9 10 1 15 10 30 1 16 10 29 1 17 10 28 1 18 12 23 1 19 12 13 1 20 13 17 am 21 13 14 1 22 14 16 2 23 14 15 1 24 17 19 am 25 17 18 2 26 19 20 am 27 20 22 2 28 20 21 1 29 21 27 1 30 21 26 1 31 21 25 1 @SUBSTRUCTURE 1 DEFL 1 @COMMENT COMMENT 1,4-DIACETYL-3,6-DINITROTETRAHYDROIMIDAZO(4,5-D)IMIDAZOLE-2 @MOLECULE DEFPUZ 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.5280 -2.2949 13.2039 S.3 1 DEFP 0.1277 2 N1 -8.2249 -3.8928 12.8813 N.2 1 DEFP -0.5095 3 N2 -9.3793 -3.9515 14.8870 N.2 1 DEFP -0.7470 4 N3 -8.6318 -5.9843 13.9011 N.3 1 DEFP -0.8521 5 N4 -9.8482 -1.7000 15.4686 N.3 1 DEFP -0.7320 6 C1 -8.7227 -4.6391 13.8672 C.2 1 DEFP 0.7048 7 C2 -9.3457 -2.6327 14.6834 C.2 1 DEFP 0.8250 8 C3 -10.0374 -4.6671 15.9618 C.3 1 DEFP 0.5140 9 C4 -7.8678 -6.6834 12.8794 C.3 1 DEFP 0.3691 10 H3 -8.6379 -6.4818 14.7822 H 1 DEFP 0.4000 11 H410 -9.7421 -0.7401 15.1667 H 1 DEFP 0.4500 12 H420 -10.3029 -1.9385 16.3336 H 1 DEFP 0.4500 13 H31 -10.7085 -5.4281 15.5524 H 1 DEFP 0.0000 14 H32 -10.6371 -3.9859 16.5691 H 1 DEFP 0.0000 15 H33 -9.2838 -5.1330 16.6031 H 1 DEFP 0.0000 16 H41 -8.2268 -6.4407 11.8736 H 1 DEFP 0.0000 17 H42 -7.9808 -7.7633 13.0184 H 1 DEFP 0.0000 18 H43 -6.8022 -6.4427 12.9546 H 1 DEFP 0.0000 @BOND 1 1 7 1 2 1 2 1 3 2 6 2 4 3 8 1 5 3 7 2 6 3 6 am 7 4 10 1 8 4 9 1 9 4 6 am 10 5 12 1 11 5 11 1 12 5 7 am 13 8 15 1 14 8 14 1 15 8 13 1 16 9 18 1 17 9 17 1 18 9 16 1 @SUBSTRUCTURE 1 DEFP 1 @COMMENT COMMENT 5-IMINO-4-METHYL-3-METHYLAMINO-4,5-DIHYDRO-1,2,4-THIADIAZOL @MOLECULE DEFTUD 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.1304 -4.4663 14.8318 N.3 1 DEFT -0.1150 2 N2 -8.5890 -3.2579 14.5227 N.2 1 DEFT -0.0620 3 N3 -7.3806 -3.1618 14.2557 N.2 1 DEFT -0.2110 4 C4 -6.5630 -4.2637 14.2750 C.2 1 DEFT 0.7110 5 N41 -5.2113 -4.0950 13.9826 N.3 1 DEFT -0.7882 6 C42 -4.3709 -5.2668 13.7647 C.3 1 DEFT 0.3691 7 C43 -4.7392 -2.8578 13.3775 C.3 1 DEFT 0.3691 8 N5 -7.0060 -5.4448 14.5547 N.2 1 DEFT -0.6610 9 C6 -8.3283 -5.6049 14.8435 C.2 1 DEFT 0.8410 10 O61 -8.7337 -6.7369 15.0927 O.2 1 DEFT -0.5700 11 C11 -10.5409 -4.4221 15.1188 C.2 1 DEFT 0.1170 12 C12 -11.2387 -3.1967 15.0519 C.2 1 DEFT -0.1500 13 C13 -12.6095 -3.1105 15.3237 C.2 1 DEFT -0.1500 14 C14 -13.3222 -4.2501 15.6714 C.2 1 DEFT -0.1500 15 C15 -12.6626 -5.4707 15.7468 C.2 1 DEFT -0.1500 16 C16 -11.2897 -5.5545 15.4742 C.2 1 DEFT -0.1500 17 H12 -10.7301 -2.2731 14.7845 H 1 DEFT 0.1500 18 H13 -13.1146 -2.1498 15.2622 H 1 DEFT 0.1500 19 H14 -14.3862 -4.1889 15.8836 H 1 DEFT 0.1500 20 H15 -13.2113 -6.3694 16.0194 H 1 DEFT 0.1500 21 H16 -10.8465 -6.5414 15.5569 H 1 DEFT 0.1500 22 H421 -3.3100 -4.9960 13.7350 H 1 DEFT 0.0000 23 H422 -4.4871 -5.9936 14.5759 H 1 DEFT 0.0000 24 H423 -4.6278 -5.7494 12.8160 H 1 DEFT 0.0000 25 H431 -3.6453 -2.8023 13.3833 H 1 DEFT 0.0000 26 H432 -5.0806 -2.7866 12.3397 H 1 DEFT 0.0000 27 H433 -5.1015 -1.9844 13.9300 H 1 DEFT 0.0000 @BOND 1 1 11 1 2 1 9 am 3 1 2 1 4 2 3 2 5 3 4 am 6 4 8 2 7 4 5 am 8 5 7 1 9 5 6 1 10 6 24 1 11 6 23 1 12 6 22 1 13 7 27 1 14 7 26 1 15 7 25 1 16 8 9 am 17 9 10 2 18 11 16 1 19 11 12 2 20 12 17 1 21 12 13 1 22 13 18 1 23 13 14 2 24 14 19 1 25 14 15 1 26 15 20 1 27 15 16 2 28 16 21 1 @SUBSTRUCTURE 1 DEFT 1 @COMMENT COMMENT 4-DIMETHYLAMINO-1-PHENYL-1,2,3,5-TETRAZIN-6-ONE (AT 278 DEG @MOLECULE DEFVAL 31 32 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.4342 -2.8238 13.3977 N.2 1 DEFV -0.0930 2 N2 -9.6934 -2.3943 13.4555 N.2 1 DEFV 0.3930 3 C3 -9.7066 -0.8815 13.7261 C.2 1 DEFV 1.1100 4 O31 -10.7615 -0.2874 13.8358 O.2 1 DEFV -0.5700 5 N4 -8.4129 -0.5401 13.8155 N.2 1 DEFV -0.6610 6 C5 -7.7341 -1.6374 13.6288 C.2 1 DEFV 0.7110 7 N51 -6.3513 -1.6309 13.6475 N.3 1 DEFV -0.7882 8 C52 -5.5859 -2.8741 13.7159 C.3 1 DEFV 0.3691 9 C53 -5.6226 -0.4337 14.0725 C.3 1 DEFV 0.3691 10 N21 -10.7805 -3.0429 13.2910 N.3 1 DEFV -0.3400 11 C22 -10.7486 -4.3803 13.7632 C.2 1 DEFV 0.1000 12 C23 -11.4270 -4.7162 14.9447 C.2 1 DEFV -0.1500 13 C24 -11.3694 -6.0168 15.4530 C.2 1 DEFV -0.1500 14 C25 -10.6424 -7.0082 14.7871 C.2 1 DEFV -0.1435 15 C26 -9.9534 -6.6759 13.6170 C.2 1 DEFV -0.1500 16 C27 -10.0077 -5.3760 13.1075 C.2 1 DEFV -0.1500 17 C28 -10.5627 -8.3991 15.3482 C.3 1 DEFV 0.1435 18 H23 -12.0109 -3.9795 15.4934 H 1 DEFV 0.1500 19 H24 -11.9025 -6.2572 16.3723 H 1 DEFV 0.1500 20 H26 -9.3794 -7.4357 13.0880 H 1 DEFV 0.1500 21 H27 -9.4839 -5.1663 12.1769 H 1 DEFV 0.1500 22 H281 -9.7132 -8.4771 16.0335 H 1 DEFV 0.0000 23 H282 -11.4797 -8.6548 15.8894 H 1 DEFV 0.0000 24 H283 -10.4417 -9.1366 14.5479 H 1 DEFV 0.0000 25 H521 -5.9717 -3.6119 13.0047 H 1 DEFV 0.0000 26 H522 -4.5327 -2.7101 13.4646 H 1 DEFV 0.0000 27 H523 -5.6404 -3.2953 14.7249 H 1 DEFV 0.0000 28 H531 -6.0181 0.4616 13.5813 H 1 DEFV 0.0000 29 H532 -5.7030 -0.3081 15.1571 H 1 DEFV 0.0000 30 H533 -4.5614 -0.4978 13.8095 H 1 DEFV 0.0000 31 H1 -11.6614 -2.5831 13.5411 H 1 DEFV 0.4000 @BOND 1 1 6 am 2 1 2 2 3 2 10 1 4 2 3 am 5 3 5 am 6 3 4 2 7 5 6 2 8 6 7 am 9 7 9 1 10 7 8 1 11 8 27 1 12 8 26 1 13 8 25 1 14 9 30 1 15 9 29 1 16 9 28 1 17 10 31 1 18 10 11 1 19 11 16 2 20 11 12 1 21 12 18 1 22 12 13 2 23 13 19 1 24 13 14 1 25 14 17 1 26 14 15 2 27 15 20 1 28 15 16 1 29 16 21 1 30 17 24 1 31 17 23 1 32 17 22 1 @SUBSTRUCTURE 1 DEFV 1 @COMMENT COMMENT 5-DIMETHYLAMINO-2,3-DIHYDRO-3-OXO-2-P-TOLYLIMINO-1H-1,2,4-T @MOLECULE DEFYUI 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.5351 0.7753 0.6190 S.2 1 UNCH -0.3800 2 S2 7.4260 0.8164 1.2032 S.3 1 UNCH -0.3210 3 N1 3.5463 -2.0837 1.7633 N.3 1 UNCH -0.9000 4 C1 5.8668 -0.0165 1.2808 C.2 1 UNCH 0.5066 5 C2 5.9053 -1.3749 1.9129 C.2 1 UNCH -0.1238 6 C3 4.8712 -2.2232 2.0768 C.2 1 UNCH -0.0382 7 C4 5.3188 -3.5162 2.7079 C.3 1 UNCH 0.1382 8 C5 6.6837 -3.1661 3.2747 C.3 1 UNCH 0.0000 9 C6 7.1754 -1.9886 2.4421 C.3 1 UNCH 0.1382 10 H3 6.9476 1.9186 0.6084 H 1 UNCH 0.1800 11 H1 3.0791 -2.9453 1.4923 H 1 UNCH 0.4000 12 H2 3.3440 -1.3084 1.1300 H 1 UNCH 0.4000 13 H41 4.6414 -3.8505 3.5003 H 1 UNCH 0.0000 14 H42 5.3906 -4.3023 1.9481 H 1 UNCH 0.0000 15 H51 6.5838 -2.8628 4.3252 H 1 UNCH 0.0000 16 H52 7.3764 -4.0132 3.2456 H 1 UNCH 0.0000 17 H61 7.7524 -1.3119 3.0793 H 1 UNCH 0.0000 18 H62 7.8066 -2.3317 1.6146 H 1 UNCH 0.0000 @BOND 1 1 4 2 2 2 4 1 3 2 10 1 4 3 6 1 5 3 11 1 6 3 12 1 7 4 5 1 8 5 6 2 9 5 9 1 10 6 7 1 11 7 8 1 12 7 13 1 13 7 14 1 14 8 9 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-IMINOCYCLOPENTANE-DITHIOIC ACID @MOLECULE DEGLUW 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -7.0655 -3.0586 13.4596 CL 1 DEGL -0.1990 2 N1 -9.5673 -2.7463 13.5025 N.3 1 DEGL -0.7544 3 N2 -8.8127 -4.6800 14.6042 N.2 1 DEGL -0.8334 4 C1 -8.6274 -3.5633 13.9103 C.2 1 DEGL 0.9078 5 C2 -10.1616 -5.1183 14.9949 C.3 1 DEGL 0.4895 6 C3 -7.6713 -5.5292 15.0128 C.3 1 DEGL 0.4895 7 H3 -10.5459 -2.8959 13.6839 H 1 DEGL 0.4500 8 H4 -9.2827 -1.9268 12.9795 H 1 DEGL 0.4500 9 H21 -10.6231 -4.3504 15.6227 H 1 DEGL 0.0000 10 H22 -10.7648 -5.2756 14.0958 H 1 DEGL 0.0000 11 H23 -10.1260 -6.0544 15.5588 H 1 DEGL 0.0000 12 H31 -6.9997 -4.9543 15.6572 H 1 DEGL 0.0000 13 H32 -8.0185 -6.4018 15.5737 H 1 DEGL 0.0000 14 H33 -7.1420 -5.8837 14.1234 H 1 DEGL 0.0000 @BOND 1 1 4 1 2 2 8 1 3 2 7 1 4 2 4 am 5 3 6 1 6 3 5 1 7 3 4 2 8 5 11 1 9 5 10 1 10 5 9 1 11 6 14 1 12 6 13 1 13 6 12 1 @SUBSTRUCTURE 1 DEGL 1 @COMMENT COMMENT N,N-DIMETHYL-CHLOROFORMAMIDINIUM CHLORIDE MONOHYDRATE @MOLECULE DEGRIQ 37 40 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -7.9857 -5.7114 17.0579 C.2 1 DEGR -0.1500 2 C2 -6.5959 -5.7507 16.8925 C.2 1 DEGR -0.1435 3 C3 -5.9181 -4.5743 16.5569 C.2 1 DEGR -0.1500 4 C4 -6.6205 -3.3820 16.3672 C.2 1 DEGR -0.1500 5 C5 -8.0109 -3.3379 16.5219 C.2 1 DEGR 0.1000 6 C6 -8.8966 -1.8414 14.8803 C.3 1 DEGR 0.5126 7 C7 -10.1023 -2.5606 14.3144 C.2 1 DEGR -0.1435 8 C8 -10.3294 -2.5699 12.9286 C.2 1 DEGR -0.1500 9 C9 -11.4422 -3.2273 12.3901 C.2 1 DEGR -0.1435 10 C10 -12.3182 -3.8963 13.2509 C.2 1 DEGR -0.1500 11 C11 -12.1011 -3.8854 14.6307 C.2 1 DEGR -0.1500 12 C12 -11.0015 -3.2137 15.1772 C.2 1 DEGR 0.1000 13 C13 -10.2021 -4.4947 17.0327 C.3 1 DEGR 0.5126 14 C14 -8.6982 -4.5172 16.8627 C.2 1 DEGR -0.1435 15 C15 -9.9814 -2.0971 17.0147 C.3 1 DEGR 0.7382 16 C16 -5.8376 -7.0227 17.1305 C.3 1 DEGR 0.1435 17 C17 -11.6576 -3.2664 10.9063 C.3 1 DEGR 0.1435 18 N1 -8.7016 -2.1166 16.3161 N.3 1 DEGR -0.8382 19 N2 -10.7987 -3.2239 16.5807 N.3 1 DEGR -0.8382 20 H1 -8.5219 -6.6173 17.3332 H 1 DEGR 0.1500 21 H3 -4.8368 -4.5751 16.4426 H 1 DEGR 0.1500 22 H4 -6.0781 -2.4754 16.1129 H 1 DEGR 0.1500 23 H61 -9.0607 -0.7626 14.7625 H 1 DEGR 0.0000 24 H62 -8.0001 -2.0909 14.2981 H 1 DEGR 0.0000 25 H8 -9.6286 -2.0652 12.2667 H 1 DEGR 0.1500 26 H10 -13.1800 -4.4282 12.8552 H 1 DEGR 0.1500 27 H11 -12.8013 -4.3953 15.2869 H 1 DEGR 0.1500 28 H131 -10.4232 -4.6105 18.1015 H 1 DEGR 0.0000 29 H132 -10.6530 -5.3547 16.5210 H 1 DEGR 0.0000 30 H151 -10.5062 -1.1488 16.8309 H 1 DEGR 0.0000 31 H152 -9.8253 -2.1309 18.1024 H 1 DEGR 0.0000 32 H161 -4.9325 -7.0594 16.5151 H 1 DEGR 0.0000 33 H162 -6.4450 -7.8946 16.8659 H 1 DEGR 0.0000 34 H163 -5.5521 -7.0965 18.1844 H 1 DEGR 0.0000 35 H171 -11.2785 -2.3547 10.4326 H 1 DEGR 0.0000 36 H172 -12.7241 -3.3363 10.6678 H 1 DEGR 0.0000 37 H173 -11.1415 -4.1301 10.4760 H 1 DEGR 0.0000 @BOND 1 1 2 2 2 1 14 1 3 1 20 1 4 2 3 1 5 2 16 1 6 3 4 2 7 3 21 1 8 4 5 1 9 4 22 1 10 5 14 2 11 5 18 1 12 6 7 1 13 6 18 1 14 6 23 1 15 6 24 1 16 7 8 2 17 7 12 1 18 8 9 1 19 8 25 1 20 9 10 2 21 9 17 1 22 10 11 1 23 10 26 1 24 11 12 2 25 11 27 1 26 12 19 1 27 13 14 1 28 13 19 1 29 13 28 1 30 13 29 1 31 15 18 1 32 15 19 1 33 15 30 1 34 15 31 1 35 16 32 1 36 16 33 1 37 16 34 1 38 17 35 1 39 17 36 1 40 17 37 1 @SUBSTRUCTURE 1 DEGR 1 @COMMENT COMMENT DIOXANE 1,5,13-TRIMETHYL-1-AZONIA-9-AZATETRACYCLO(7.7.1.0-2 @MOLECULE DEKRUG 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.8865 -4.6665 14.3584 N.3 1 CHGB -0.6602 2 C1 -8.0729 -5.6408 13.3123 C.3 1 CHGB 0.3001 3 C2 -6.6569 -4.1885 14.7514 C.2 1 CHGB 0.6900 4 O2 -5.5627 -4.6332 14.4383 O.2 1 CHGB -0.5700 5 N3 -6.8386 -3.1297 15.5768 N.3 1 CHGB -0.4900 6 C4 -8.1605 -2.8053 15.6746 C.2 1 CHGB 0.5690 7 O4 -8.5763 -1.8994 16.3863 O.2 1 CHGB -0.5700 8 C5 -8.9540 -3.7643 14.7652 C.3 1 CHGB 0.7021 9 C6 -9.6253 -3.0593 13.6166 C.2 1 CHGB 0.2890 10 O6 -9.0375 -2.3973 12.7662 O.2 1 CHGB -0.5700 11 N7 -10.9235 -3.3216 13.6742 N.3 1 CHGB -0.5600 12 C8 -11.1332 -4.1376 14.7033 C.2 1 CHGB 0.5000 13 O8 -12.2132 -4.5926 15.0578 O.2 1 CHGB -0.5700 14 O9 -9.9888 -4.4773 15.3670 O.3 1 CHGB -0.4300 15 H11 -7.1997 -6.2969 13.2543 H 1 CHGB 0.0000 16 H12 -8.9619 -6.2404 13.5231 H 1 CHGB 0.0000 17 H13 -8.1838 -5.1276 12.3532 H 1 CHGB 0.0000 18 H3 -6.0961 -2.6200 16.0165 H 1 CHGB 0.3700 @BOND 1 1 8 1 2 1 3 am 3 1 2 1 4 2 17 1 5 2 16 1 6 2 15 1 7 3 5 am 8 3 4 2 9 5 18 1 10 5 6 am 11 6 8 1 12 6 7 2 13 8 14 1 14 8 9 1 15 9 11 am 16 9 10 2 17 11 12 am 18 12 14 1 19 12 13 2 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT METHYLAMMONIUM 1-METHYLCAFFOLIDE @MOLECULE DEMBIG 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.7445 -3.7916 15.2852 N.2 1 UNCH -0.1260 2 N2 -7.1959 -4.2918 14.2766 N.2 1 UNCH -0.0620 3 N3 -7.8642 -5.2231 13.5143 N.3 1 UNCH -0.2981 4 C4 -9.1503 -5.6685 13.7609 C.2 1 UNCH 0.6390 5 N5 -9.6756 -5.0676 14.8855 N.3 1 UNCH 0.2942 6 C6 -10.9052 -5.2472 15.4531 C.2 1 UNCH 0.0365 7 N7 -11.0541 -4.5019 16.5242 N.2 1 UNCH -0.5653 8 C8 -9.8639 -3.7970 16.6614 C.2 1 UNCH 0.1412 9 C810 -8.9977 -4.1502 15.6372 C.2 1 UNCH -0.0256 10 C31 -7.1463 -5.7308 12.3511 C.3 1 UNCH 0.3001 11 C32 -7.6457 -5.1542 11.0278 C.3 1 UNCH 0.2900 12 CL1 -7.3227 -3.4060 10.9092 CL 1 UNCH -0.2900 13 O4 -9.8096 -6.4774 13.1245 O.2 1 UNCH -0.5700 14 C81 -9.6301 -2.8432 17.7476 C.2 1 UNCH 0.7160 15 N82 -8.4226 -2.1978 17.7455 N.3 1 UNCH -0.8000 16 O82 -10.4437 -2.5999 18.6336 O.2 1 UNCH -0.5700 17 H1 -7.2815 -6.8190 12.3301 H 1 UNCH 0.0000 18 H2 -6.0737 -5.5413 12.4793 H 1 UNCH 0.0000 19 H3 -7.1324 -5.6357 10.1904 H 1 UNCH 0.0000 20 H4 -8.7223 -5.2986 10.9008 H 1 UNCH 0.0000 21 H5 -11.6409 -5.9287 15.0441 H 1 UNCH 0.1500 22 H6 -8.2619 -1.5163 18.4738 H 1 UNCH 0.3700 23 H7 -7.7280 -2.3242 17.0231 H 1 UNCH 0.3700 @BOND 1 1 2 2 2 1 9 1 3 2 3 1 4 3 4 am 5 3 10 1 6 4 5 am 7 4 13 2 8 5 6 am 9 5 9 1 10 6 7 2 11 6 21 1 12 7 8 1 13 8 9 2 14 8 14 1 15 10 11 1 16 10 17 1 17 10 18 1 18 11 12 1 19 11 19 1 20 11 20 1 21 14 15 am 22 14 16 2 23 15 22 1 24 15 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 8-CARBAMOYL-3-(2-CHLOROETHYL)-IMIDAZO(5,1-D)-1,2,3,5-TETRAZ @MOLECULE DEPKEO 19 21 1 0 0 SMALL USER_CHARGES @ATOM 1 S10 -7.7634 -5.3978 15.5857 S.3 1 UNCH -0.2030 2 C101 -7.5524 -3.6856 15.2249 C.2 1 UNCH 0.4115 3 N1 -6.4222 -3.1211 15.7338 N.2 1 UNCH -0.6200 4 C2 -6.2365 -1.8095 15.4717 C.2 1 UNCH 0.1600 5 C3 -7.1379 -1.0738 14.7293 C.2 1 UNCH 0.1600 6 N4 -8.2627 -1.6186 14.2179 N.2 1 UNCH -0.6200 7 C41 -8.4605 -2.9398 14.4756 C.2 1 UNCH 0.3925 8 O5 -9.6194 -3.4158 13.9246 O.3 1 UNCH -0.1650 9 C51 -9.9885 -4.7232 14.0769 C.2 1 UNCH 0.0825 10 C6 -11.1942 -5.0715 13.4619 C.2 1 UNCH -0.1500 11 C7 -11.6684 -6.3752 13.5510 C.2 1 UNCH -0.1500 12 C8 -10.9136 -7.2912 14.2578 C.2 1 UNCH 0.1600 13 N9 -9.7459 -6.9869 14.8628 N.2 1 UNCH -0.6200 14 C91 -9.2956 -5.7092 14.7669 C.2 1 UNCH 0.4115 15 H2 -5.3355 -1.3647 15.8789 H 1 UNCH 0.1500 16 H3 -6.9810 -0.0210 14.5235 H 1 UNCH 0.1500 17 H6 -11.7621 -4.3238 12.9135 H 1 UNCH 0.1500 18 H7 -12.6013 -6.6670 13.0815 H 1 UNCH 0.1500 19 H8 -11.2338 -8.3244 14.3613 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 14 1 3 2 3 2 4 2 7 1 5 3 4 1 6 4 5 2 7 4 15 1 8 5 6 1 9 5 16 1 10 6 7 2 11 7 8 1 12 8 9 1 13 9 10 2 14 9 14 1 15 10 11 1 16 10 17 1 17 11 12 2 18 11 18 1 19 12 13 1 20 12 19 1 21 13 14 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,4,9-TRIAZAPHENOXATHIIN (AT 163 DEG.K) @MOLECULE DERZUV 31 31 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.1769 -4.8550 15.2337 N.2 1 DERZ -0.4054 2 C2 -7.2739 -4.1977 16.1202 C.2 1 DERZ 1.0110 3 O2 -7.1854 -4.3829 17.3173 O.2 1 DERZ -0.5700 4 N3 -6.5151 -3.3895 15.3349 N.3 1 DERZ -0.7301 5 C4 -7.0502 -3.2524 13.9910 C.3 1 DERZ 0.4051 6 C5 -8.0336 -4.4238 13.9687 C.2 1 DERZ 0.6038 7 N6 -9.1687 -5.7276 15.7632 N.2 1 DERZ -0.2800 8 C7 -10.3170 -5.0990 15.9082 C.2 1 DERZ 0.2500 9 O7 -10.5943 -3.9086 15.5994 O.3 1 DERZ -0.8610 10 C8 -11.4389 -6.0393 16.4914 C.3 1 DERZ 1.0810 11 F81 -10.9924 -6.7913 17.5401 F 1 DERZ -0.3400 12 F82 -11.8557 -6.9368 15.5444 F 1 DERZ -0.3400 13 F83 -12.5599 -5.3994 16.9285 F 1 DERZ -0.3400 14 C9 -7.7587 -1.9000 13.8887 C.3 1 DERZ 0.0000 15 C10 -5.8936 -3.3856 13.0062 C.3 1 DERZ 0.0000 16 N11 -8.6179 -4.9127 12.8496 N.3 1 DERZ -0.8334 17 C12 -8.5077 -4.3355 11.5054 C.3 1 DERZ 0.4895 18 C13 -9.4712 -6.1172 12.9432 C.3 1 DERZ 0.4895 19 H3 -5.9521 -2.6942 15.8044 H 1 DERZ 0.3700 20 H91 -7.0585 -1.0793 14.0843 H 1 DERZ 0.0000 21 H92 -8.5672 -1.8152 14.6232 H 1 DERZ 0.0000 22 H93 -8.1967 -1.7264 12.9041 H 1 DERZ 0.0000 23 H101 -6.1908 -3.1614 11.9792 H 1 DERZ 0.0000 24 H102 -5.0819 -2.6931 13.2597 H 1 DERZ 0.0000 25 H103 -5.4763 -4.3990 13.0214 H 1 DERZ 0.0000 26 H121 -8.4550 -3.2495 11.5397 H 1 DERZ 0.0000 27 H122 -7.6248 -4.7466 11.0090 H 1 DERZ 0.0000 28 H123 -9.3932 -4.5900 10.9134 H 1 DERZ 0.0000 29 H131 -9.5625 -6.5822 11.9553 H 1 DERZ 0.0000 30 H132 -10.4714 -5.8390 13.2801 H 1 DERZ 0.0000 31 H133 -9.0106 -6.8650 13.5932 H 1 DERZ 0.0000 @BOND 1 1 2 am 2 1 6 2 3 1 7 1 4 2 3 2 5 2 4 am 6 4 5 1 7 4 19 1 8 5 6 1 9 5 14 1 10 5 15 1 11 6 16 am 12 7 8 2 13 8 9 1 14 8 10 1 15 10 11 1 16 10 12 1 17 10 13 1 18 14 20 1 19 14 21 1 20 14 22 1 21 15 23 1 22 15 24 1 23 15 25 1 24 16 17 1 25 16 18 1 26 17 26 1 27 17 27 1 28 17 28 1 29 18 29 1 30 18 30 1 31 18 31 1 @SUBSTRUCTURE 1 DERZ 1 @COMMENT COMMENT 5-DIMETHYLAMINO-4,4-DIMETHYL-2-OXO-4H-IMIDAZOLIUM-1-TRIFLUO @MOLECULE DESWUT 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.1152 -6.2943 17.3051 S.3 1 UNCH -0.0800 2 C2 -7.9291 -6.6736 16.1353 C.2 1 UNCH 0.2281 3 N3 -7.8764 -5.8877 15.0859 N.2 1 UNCH -0.5653 4 C4 -8.8488 -4.8838 15.1976 C.2 1 UNCH 0.1412 5 C5 -9.6135 -4.9506 16.3592 C.2 1 UNCH 0.1240 6 N6 -10.6115 -4.1403 16.7818 N.3 1 UNCH -0.8840 7 C7 -9.0289 -3.8675 14.1554 C.2 1 UNCH 0.8060 8 O8 -9.9225 -3.0242 14.1735 O.2 1 UNCH -0.5700 9 O9 -8.0965 -3.9698 13.1607 O.3 1 UNCH -0.4300 10 C10 -8.2024 -3.0185 12.0944 C.3 1 UNCH 0.2800 11 C11 -7.4611 -1.7442 12.4528 C.3 1 UNCH 0.0000 12 H61 -11.0253 -3.4748 16.1263 H 1 UNCH 0.4000 13 H62 -11.2451 -4.4569 17.5093 H 1 UNCH 0.4000 14 H101 -7.7424 -3.4747 11.2117 H 1 UNCH 0.0000 15 H102 -9.2495 -2.8165 11.8416 H 1 UNCH 0.0000 16 H111 -6.4170 -1.9634 12.6993 H 1 UNCH 0.0000 17 H112 -7.9025 -1.2667 13.3333 H 1 UNCH 0.0000 18 H113 -7.4860 -1.0342 11.6214 H 1 UNCH 0.0000 19 H2 -7.2632 -7.5178 16.2574 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 19 1 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 6 12 1 10 6 13 1 11 7 8 2 12 7 9 1 13 9 10 1 14 10 11 1 15 10 14 1 16 10 15 1 17 11 16 1 18 11 17 1 19 11 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-AMINOTHIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER @MOLECULE DESYOP 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 N11 -7.1934 -3.8409 12.5785 N.1 1 UNCH -0.5571 2 N21 -8.4774 -5.1940 15.4500 N.3 1 UNCH -0.9000 3 C11 -7.8997 -3.9600 13.4921 C.1 1 UNCH 0.4921 4 C21 -8.7804 -4.1387 14.6140 C.2 1 UNCH 0.1650 5 C31 -9.8226 -3.3189 14.7969 C.2 1 UNCH -0.3000 6 H211 -7.9771 -5.9525 14.9883 H 1 UNCH 0.4000 7 H221 -9.2677 -5.5241 15.9970 H 1 UNCH 0.4000 8 H311 -10.4925 -3.4350 15.6417 H 1 UNCH 0.1500 9 H321 -10.0267 -2.4988 14.1139 H 1 UNCH 0.1500 @BOND 1 1 3 3 2 2 4 1 3 2 6 1 4 2 7 1 5 3 4 1 6 4 5 2 7 5 8 1 8 5 9 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-AMINOPROPENENITRILE (AT 97DEG.K) @MOLECULE DEWHOC 29 31 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.3676 -5.5806 14.0718 N.3 1 DEWH -0.4271 2 N2 -8.5698 -6.0240 15.3507 N.2 1 DEWH -0.4920 3 O1 -9.8035 -4.9686 18.5609 O.3 1 DEWH -0.6500 4 O2 -9.0403 -6.9904 17.9272 O.2 1 DEWH -0.5700 5 O3 -10.0331 -3.1710 16.7850 O.2 1 DEWH -0.5700 6 O4 -10.2037 -0.6724 12.2356 O.3 1 DEWH -0.3625 7 O5 -9.1683 -2.1606 10.6474 O.3 1 DEWH -0.3625 8 C1 -9.3167 -5.8352 17.6563 C.2 1 DEWH 0.7200 9 C2 -9.1309 -5.2607 16.2432 C.2 1 DEWH 0.4500 10 C3 -9.5781 -3.8784 15.8931 C.2 1 DEWH 0.4838 11 C4 -9.4570 -3.4459 14.5039 C.2 1 DEWH 0.0862 12 C5 -9.9419 -2.1856 14.1234 C.2 1 DEWH -0.1500 13 C6 -9.8013 -1.8386 12.8032 C.2 1 DEWH 0.0825 14 C7 -9.7993 -0.8806 10.8658 C.3 1 DEWH 0.5600 15 C8 -9.2115 -2.6873 11.9008 C.2 1 DEWH 0.0825 16 C9 -8.7274 -3.9306 12.2675 C.2 1 DEWH -0.1500 17 C10 -8.8426 -4.3457 13.6061 C.2 1 DEWH 0.1000 18 C11 -7.7655 -6.5799 13.1758 C.3 1 DEWH 0.3691 19 C12 -8.8366 -7.4193 12.4958 C.3 1 DEWH 0.0000 20 H1 -10.0069 -4.0709 18.2009 H 1 DEWH 0.5000 21 H5 -10.4088 -1.5108 14.8327 H 1 DEWH 0.1500 22 H71 -10.6849 -0.8117 10.2237 H 1 DEWH 0.0000 23 H72 -9.0955 -0.0894 10.5831 H 1 DEWH 0.0000 24 H9 -8.2738 -4.5488 11.5020 H 1 DEWH 0.1500 25 H111 -7.1040 -6.1142 12.4373 H 1 DEWH 0.0000 26 H112 -7.1188 -7.2462 13.7617 H 1 DEWH 0.0000 27 H121 -8.3737 -8.1793 11.8587 H 1 DEWH 0.0000 28 H122 -9.4931 -6.8067 11.8703 H 1 DEWH 0.0000 29 H123 -9.4627 -7.9303 13.2348 H 1 DEWH 0.0000 @BOND 1 1 18 1 2 1 17 1 3 1 2 1 4 2 9 2 5 3 20 1 6 3 8 1 7 4 8 2 8 5 10 2 9 6 14 1 10 6 13 1 11 7 15 1 12 7 14 1 13 8 9 1 14 9 10 1 15 10 11 1 16 11 17 2 17 11 12 1 18 12 21 1 19 12 13 2 20 13 15 1 21 14 23 1 22 14 22 1 23 15 16 2 24 16 24 1 25 16 17 1 26 18 26 1 27 18 25 1 28 18 19 1 29 19 29 1 30 19 28 1 31 19 27 1 @SUBSTRUCTURE 1 DEWH 1 @COMMENT COMMENT 1-ETHYL-1,4-DIHYDRO-4-OXO(1,3)DIOXOLO(4,5G)CINNOLINE-3-CARB @MOLECULE DEWJEU 36 36 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 -8.0972 -2.0262 16.5258 SI 1 UNCH 0.5995 2 N1 -8.5132 -3.2349 15.3353 N.3 1 UNCH -0.5580 3 C1 -7.5744 -3.9060 14.5245 C.2 1 UNCH -0.0500 4 C2 -9.8488 -3.6315 15.0982 C.2 1 UNCH -0.0500 5 C3 -6.2557 -1.7532 16.5708 C.3 1 UNCH -0.0805 6 C4 -8.6973 -2.6455 18.1795 C.3 1 UNCH -0.0805 7 C5 -8.9706 -0.4497 16.0458 C.3 1 UNCH -0.0805 8 H1 -6.5323 -3.6400 14.6647 H 1 UNCH 0.1500 9 H2 -10.6078 -3.1409 15.7003 H 1 UNCH 0.1500 10 H31 -5.7234 -2.6722 16.8345 H 1 UNCH 0.0000 11 H32 -5.8811 -1.4053 15.6033 H 1 UNCH 0.0000 12 H33 -5.9985 -0.9955 17.3176 H 1 UNCH 0.0000 13 H41 -9.7831 -2.7801 18.1836 H 1 UNCH 0.0000 14 H42 -8.2355 -3.6059 18.4281 H 1 UNCH 0.0000 15 H43 -8.4450 -1.9351 18.9727 H 1 UNCH 0.0000 16 H51 -8.6688 -0.1249 15.0453 H 1 UNCH 0.0000 17 H52 -10.0568 -0.5808 16.0464 H 1 UNCH 0.0000 18 H53 -8.7299 0.3544 16.7479 H 1 UNCH 0.0000 19 C2B -7.9193 -4.8359 13.6118 C.2 1 UNCH -0.0500 20 C1B -10.1936 -4.5614 14.1855 C.2 1 UNCH -0.0500 21 N1B -9.2548 -5.2325 13.3747 N.3 1 UNCH -0.5580 22 H2B -7.1602 -5.3265 13.0097 H 1 UNCH 0.1500 23 H1B -11.2357 -4.8274 14.0453 H 1 UNCH 0.1500 24 SI1B -9.6708 -6.4412 12.1842 SI 1 UNCH 0.5995 25 C3B -11.5123 -6.7142 12.1392 C.3 1 UNCH -0.0805 26 C4B -9.0707 -5.8219 10.5305 C.3 1 UNCH -0.0805 27 C5B -8.7974 -8.0177 12.6642 C.3 1 UNCH -0.0805 28 H31B -12.0446 -5.7952 11.8755 H 1 UNCH 0.0000 29 H32B -11.8869 -7.0621 13.1067 H 1 UNCH 0.0000 30 H33B -11.7695 -7.4719 11.3924 H 1 UNCH 0.0000 31 H41B -7.9849 -5.6873 10.5264 H 1 UNCH 0.0000 32 H42B -9.5325 -4.8615 10.2819 H 1 UNCH 0.0000 33 H43B -9.3230 -6.5323 9.7373 H 1 UNCH 0.0000 34 H51B -9.0992 -8.3425 13.6647 H 1 UNCH 0.0000 35 H52B -7.7112 -7.8866 12.6636 H 1 UNCH 0.0000 36 H53B -9.0381 -8.8218 11.9621 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 4 1 7 3 8 1 8 3 19 2 9 4 9 1 10 4 20 2 11 5 10 1 12 5 11 1 13 5 12 1 14 6 13 1 15 6 14 1 16 6 15 1 17 7 16 1 18 7 17 1 19 7 18 1 20 19 21 1 21 19 22 1 22 20 21 1 23 20 23 1 24 21 24 1 25 24 25 1 26 24 26 1 27 24 27 1 28 25 28 1 29 25 29 1 30 25 30 1 31 26 31 1 32 26 32 1 33 26 33 1 34 27 34 1 35 27 35 1 36 27 36 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,4-BIS(TRIMETHYLSILYL)-1,4-DIHYDROPYRAZINE (AT -110DEG.C) @MOLECULE DEXCIS 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -7.8012 -7.5904 15.3143 O.2 1 UNCH -0.5700 2 C1 -8.2668 -6.9256 14.4220 C.2 1 UNCH 0.5770 3 C2 -9.5295 -6.0902 14.1183 C.3 1 UNCH 0.0530 4 C3 -8.6112 -5.4240 13.0420 C.3 1 UNCH 0.3330 5 N1 -7.6995 -6.5714 13.2338 N.3 1 UNCH -0.6550 6 C4 -10.0809 -5.2714 15.2727 C.3 1 UNCH 0.2800 7 C5 -11.1254 -4.2773 14.7838 C.3 1 UNCH 0.0000 8 O2 -10.7327 -6.1587 16.1822 O.3 1 UNCH -0.6800 9 C6 -7.9553 -3.9911 13.2686 C.2 1 UNCH -0.1080 10 C7 -8.2824 -2.9044 12.4304 C.2 1 UNCH -0.1500 11 C8 -7.7267 -1.6333 12.6045 C.2 1 UNCH -0.1500 12 C9 -6.8156 -1.4081 13.6293 C.2 1 UNCH -0.1500 13 C10 -6.4615 -2.4529 14.4745 C.2 1 UNCH -0.1500 14 C11 -7.0220 -3.7211 14.2929 C.2 1 UNCH -0.1500 15 H2 -10.3161 -6.7129 13.6653 H 1 UNCH 0.0000 16 H3 -9.0665 -5.4911 12.0430 H 1 UNCH 0.0000 17 H1 -6.6884 -6.5562 13.2136 H 1 UNCH 0.3700 18 H4 -9.2861 -4.7540 15.8190 H 1 UNCH 0.0000 19 H15 -10.7067 -3.5487 14.0859 H 1 UNCH 0.0000 20 H25 -11.9513 -4.7935 14.2812 H 1 UNCH 0.0000 21 H35 -11.5618 -3.7342 15.6291 H 1 UNCH 0.0000 22 H7 -8.9921 -3.0533 11.6174 H 1 UNCH 0.1500 23 H8 -8.0059 -0.8222 11.9367 H 1 UNCH 0.1500 24 H9 -6.3802 -0.4220 13.7672 H 1 UNCH 0.1500 25 H10 -5.7468 -2.2857 15.2767 H 1 UNCH 0.1500 26 H11 -6.7207 -4.5162 14.9742 H 1 UNCH 0.1500 27 H5 -10.9177 -5.6630 16.9988 H 1 UNCH 0.4000 @BOND 1 1 2 2 2 2 5 am 3 2 3 1 4 3 15 1 5 3 6 1 6 3 4 1 7 4 16 1 8 4 9 1 9 4 5 1 10 5 17 1 11 6 18 1 12 6 8 1 13 6 7 1 14 7 21 1 15 7 20 1 16 7 19 1 17 8 27 1 18 9 14 1 19 9 10 2 20 10 22 1 21 10 11 1 22 11 23 1 23 11 12 2 24 12 24 1 25 12 13 1 26 13 25 1 27 13 14 2 28 14 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT REL-(1'R,3S,4S)-3-(1'-HYDROXYETHYL)-4-PHENYL-2-AZETIDINONE @MOLECULE DEXGIW 24 25 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.2196 -6.1743 15.7916 N.3 1 DEXC -0.4940 2 C2 -8.6049 -7.4917 15.7751 C.2 1 DEXC 0.5690 3 O2 -8.4520 -8.2164 16.7561 O.2 1 DEXC -0.5700 4 C3 -9.3290 -7.9782 14.5342 C.3 1 DEXC 0.0610 5 C4 -8.7936 -7.3297 13.2722 C.3 1 DEXC 0.2556 6 N5 -8.6298 -5.9034 13.4621 N.3 1 DEXC 0.0476 7 C6 -8.6649 -4.9279 12.5135 C.2 1 DEXC -0.3016 8 C7 -8.3327 -3.7411 13.1363 C.2 1 DEXC -0.1500 9 C8 -8.0849 -4.0119 14.5233 C.2 1 DEXC -0.0860 10 C9 -8.3083 -5.3707 14.6781 C.2 1 DEXC -0.0876 11 C10 -7.6873 -3.1130 15.6074 C.2 1 DEXC 0.7160 12 O10 -7.4684 -3.5232 16.7448 O.2 1 DEXC -0.5700 13 N11 -7.5729 -1.7910 15.2519 N.3 1 DEXC -0.4900 14 C12 -7.2662 -0.7977 16.1345 C.2 1 DEXC 0.5700 15 O13 -7.2405 0.3831 15.8092 O.2 1 DEXC -0.5700 16 H1 -7.8574 -5.7883 16.6615 H 1 DEXC 0.3700 17 H31 -9.2272 -9.0661 14.4627 H 1 DEXC 0.0000 18 H32 -10.3922 -7.7435 14.6655 H 1 DEXC 0.0000 19 H41 -9.4717 -7.4935 12.4287 H 1 DEXC 0.0000 20 H42 -7.8039 -7.7245 13.0154 H 1 DEXC 0.0000 21 H6 -8.9016 -5.1461 11.4796 H 1 DEXC 0.1500 22 H7 -8.2657 -2.7897 12.6247 H 1 DEXC 0.1500 23 H11 -7.7865 -1.4836 14.3180 H 1 DEXC 0.3700 24 H12 -7.0506 -1.1406 17.1597 H 1 DEXC 0.0600 @BOND 1 1 2 am 2 1 10 1 3 1 16 1 4 2 3 2 5 2 4 1 6 4 5 1 7 4 17 1 8 4 18 1 9 5 6 1 10 5 19 1 11 5 20 1 12 6 7 1 13 6 10 1 14 7 8 2 15 7 21 1 16 8 9 1 17 8 22 1 18 9 10 2 19 9 11 1 20 11 12 2 21 11 13 am 22 13 14 am 23 13 23 1 24 14 15 2 25 14 24 1 @SUBSTRUCTURE 1 DEXC 1 @COMMENT COMMENT N-FORMYL-1,2,3,4-TETRAHYDRO-2-OXOPYRROLO(1,2-A)PYRIMIDINE-8 @MOLECULE DEZDUH 20 22 1 0 0 SMALL USER_CHARGES @ATOM 1 F1 -8.7944 -2.3940 15.6023 F 1 DEXG -0.2980 2 F2 -8.8106 -3.3839 12.4846 F 1 DEXG -0.2980 3 F3 -6.4602 -4.9500 13.0359 F 1 DEXG -0.3400 4 F4 -6.3886 -2.9849 14.0119 F 1 DEXG -0.3400 5 F5 -11.2079 -2.6630 14.0337 F 1 DEXG -0.3400 6 F6 -11.3325 -3.7008 15.9641 F 1 DEXG -0.3400 7 C1 -9.1989 -3.5088 14.9700 C.3 1 DEXG 0.2980 8 C2 -8.5172 -3.9704 13.6576 C.3 1 DEXG 0.2980 9 C3 -7.0468 -4.1570 13.9562 C.3 1 DEXG 0.6800 10 C4 -7.1267 -4.8387 15.3072 C.3 1 DEXG 0.0000 11 C5 -8.6430 -4.8951 15.4438 C.3 1 DEXG 0.0000 12 C6 -9.2506 -5.2994 14.0469 C.3 1 DEXG 0.0000 13 C7 -10.7433 -4.9959 14.0691 C.3 1 DEXG 0.0000 14 C8 -10.6913 -3.6576 14.7780 C.3 1 DEXG 0.6800 15 H4 -6.6873 -5.8401 15.2960 H 1 DEXG 0.0000 16 H4_ -6.6738 -4.2414 16.1036 H 1 DEXG 0.0000 17 H5 -9.0688 -5.3469 16.3408 H 1 DEXG 0.0000 18 H6 -8.9152 -6.2314 13.5898 H 1 DEXG 0.0000 19 H7 -11.2974 -5.7481 14.6377 H 1 DEXG 0.0000 20 H7_ -11.1521 -4.9168 13.0577 H 1 DEXG 0.0000 @BOND 1 1 7 1 2 2 8 1 3 3 9 1 4 4 9 1 5 5 14 1 6 6 14 1 7 7 8 1 8 7 11 1 9 7 14 1 10 8 9 1 11 8 12 1 12 9 10 1 13 10 11 1 14 10 15 1 15 10 16 1 16 11 12 1 17 11 17 1 18 12 13 1 19 12 18 1 20 13 14 1 21 13 19 1 22 13 20 1 @SUBSTRUCTURE 1 DEXG 1 @COMMENT COMMENT 1,2,2,5,6,6-HEXAFLUORO-TRICYCLO(3.3.0.0-6,8-)OCTANE (AT -10 @MOLECULE DEZNIF 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.0618 -6.0341 11.9445 S.1 1 DEZN 1.1718 2 O1 -7.8049 -5.6551 11.3259 O.2 1 DEZN -0.6500 3 O2 -10.3368 -5.6294 11.3813 O.2 1 DEZN -0.6500 4 N1 -8.9708 -6.1877 14.5684 N.2 1 DEZN -0.6210 5 C2 -9.0163 -5.2868 13.6241 C.2 1 DEZN 0.4120 6 C3 -9.0202 -3.7671 13.8321 C.3 1 DEZN 0.1992 7 C4 -10.3908 -3.2994 14.2483 C.2 1 DEZN -0.2882 8 C5 -10.7620 -2.5498 15.2961 C.2 1 DEZN -0.1500 9 C6 -9.9340 -1.9702 16.3234 C.2 1 DEZN -0.1500 10 C7 -8.7355 -2.4097 16.7332 C.2 1 DEZN -0.2882 11 C8 -7.9460 -3.5526 16.1444 C.3 1 DEZN 0.2764 12 C9 -8.5088 -4.8668 16.6008 C.2 1 DEZN -0.2882 13 C10 -8.9447 -5.9215 15.9031 C.2 1 DEZN 0.0210 14 C11 -7.7879 -3.3726 14.6377 C.3 1 DEZN 0.0000 15 C12 -9.0747 -7.7870 12.2052 C.3 1 DEZN 0.1052 16 H4 -11.1923 -3.6159 13.5772 H 1 DEZN 0.1500 17 H5 -11.8222 -2.3136 15.3962 H 1 DEZN 0.1500 18 H6 -10.3788 -1.1244 16.8469 H 1 DEZN 0.1500 19 H7 -8.2583 -1.8857 17.5598 H 1 DEZN 0.1500 20 H9 -8.5788 -4.9575 17.6858 H 1 DEZN 0.1500 21 H10 -9.3089 -6.7625 16.4969 H 1 DEZN 0.1500 22 H111 -6.9267 -3.9662 14.2991 H 1 DEZN 0.0000 23 H112 -7.5288 -2.3281 14.4143 H 1 DEZN 0.0000 24 H121 -9.9639 -8.0582 12.7769 H 1 DEZN 0.0000 25 H122 -9.1062 -8.2707 11.2263 H 1 DEZN 0.0000 26 H123 -8.1628 -8.0792 12.7289 H 1 DEZN 0.0000 27 H1 -8.8657 -3.3485 12.8271 H 1 DEZN 0.0000 28 H2 -6.9359 -3.4776 16.5714 H 1 DEZN 0.0000 @BOND 1 1 15 1 2 1 5 1 3 1 3 2 4 1 2 2 5 4 13 1 6 4 5 2 7 5 6 1 8 6 27 1 9 6 14 1 10 6 7 1 11 7 16 1 12 7 8 2 13 8 17 1 14 8 9 1 15 9 18 1 16 9 10 2 17 10 19 1 18 10 11 1 19 11 28 1 20 11 14 1 21 11 12 1 22 12 20 1 23 12 13 2 24 13 21 1 25 14 23 1 26 14 22 1 27 15 26 1 28 15 25 1 29 15 24 1 @SUBSTRUCTURE 1 DEZN 1 @COMMENT COMMENT 2-METHANESULFONYL-3,8-METHANOAZA(10)ANNULENE 2-METHANESULFO @MOLECULE DEZXEL 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.7888 -3.5650 14.1345 N.3 1 DEZW -0.2780 2 C2 -7.2122 -4.7534 14.5565 C.2 1 DEZW 0.2490 3 C3 -7.7946 -5.8885 14.9750 C.2 1 DEZW -0.1500 4 C4 -9.1781 -6.2335 15.1185 C.2 1 DEZW -0.1500 5 C5 -10.2303 -5.4601 14.8530 C.2 1 DEZW -0.1500 6 C6 -10.2157 -4.1069 14.3634 C.2 1 DEZW 0.1400 7 C7 -9.1535 -3.3344 14.0696 C.2 1 DEZW -0.0292 8 C8 -9.3075 -1.9314 13.5642 C.3 1 DEZW 0.4182 9 O9 -7.9876 -1.4414 13.3691 O.3 1 DEZW -0.4300 10 C10 -7.0994 -2.4248 13.7128 C.2 1 DEZW 0.7800 11 O11 -5.8993 -2.2204 13.6226 O.2 1 DEZW -0.5700 12 CL12 -5.4628 -4.8226 14.5578 CL 1 DEZW -0.1400 13 CL13 -11.8329 -3.4517 14.1483 CL 1 DEZW -0.1400 14 H1 -7.1408 -6.7140 15.2647 H 1 DEZW 0.1500 15 H2 -9.3656 -7.2426 15.4860 H 1 DEZW 0.1500 16 H3 -11.2140 -5.8976 15.0246 H 1 DEZW 0.1500 17 H4 -9.8288 -1.8917 12.6025 H 1 DEZW 0.0000 18 H5 -9.8059 -1.2813 14.2903 H 1 DEZW 0.0000 @BOND 1 1 2 1 2 1 7 1 3 1 10 am 4 2 3 2 5 2 12 1 6 3 4 1 7 3 14 1 8 4 5 2 9 4 15 1 10 5 6 1 11 5 16 1 12 6 7 2 13 6 13 1 14 7 8 1 15 8 9 1 16 8 17 1 17 8 18 1 18 9 10 1 19 10 11 2 @SUBSTRUCTURE 1 DEZW 1 @COMMENT COMMENT 4,8-DICHLORO-3-OXO-3H-OXAZOLO(3,4-A)AZEPINE @MOLECULE DHOADS01 28 30 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -5.9595 -4.4054 16.8948 C.2 1 DHOA 0.4700 2 C2 -7.7116 -4.3609 15.5398 C.2 1 DHOA 0.1054 3 C3 -7.5447 -3.0133 15.2656 C.2 1 DHOA 0.2272 4 C4 -6.4617 -2.3730 15.8909 C.2 1 DHOA 0.4100 5 C5 -9.2683 -3.6223 14.1590 C.2 1 DHOA 0.0365 6 C6 -9.3761 -6.0703 14.7936 C.3 1 DHOA 0.6738 7 C7 -10.3371 -6.3120 15.9033 C.2 1 DHOA -0.2882 8 C8 -11.5033 -6.7361 15.4189 C.2 1 DHOA -0.2882 9 C9 -11.4321 -6.8211 13.9370 C.3 1 DHOA 0.4182 10 C10 -12.5246 -6.0290 13.2128 C.3 1 DHOA 0.2800 11 N1 -5.6784 -3.0950 16.7246 N.2 1 DHOA -0.6200 12 N2 -6.9585 -5.1276 16.3460 N.2 1 DHOA -0.5670 13 N3 -6.1670 -1.0277 15.7125 N.3 1 DHOA -0.9000 14 N4 -8.5297 -2.5607 14.4110 N.2 1 DHOA -0.5653 15 N5 -8.8134 -4.7332 14.8180 N.3 1 DHOA 0.0476 16 O1 -10.1456 -6.2510 13.5805 O.3 1 DHOA -0.5600 17 O2 -12.3697 -6.1591 11.7990 O.3 1 DHOA -0.6800 18 H1 -5.2944 -4.9456 17.5629 H 1 DHOA 0.1500 19 H2 -5.6257 -0.6482 16.4774 H 1 DHOA 0.4000 20 H3 -6.9511 -0.4843 15.3691 H 1 DHOA 0.4000 21 H4 -10.1359 -3.6414 13.5116 H 1 DHOA 0.1500 22 H5 -8.5555 -6.7955 14.7921 H 1 DHOA 0.0000 23 H6 -10.0959 -6.1844 16.9489 H 1 DHOA 0.1500 24 H7 -12.3662 -7.0113 16.0085 H 1 DHOA 0.1500 25 H8 -11.4298 -7.8638 13.6004 H 1 DHOA 0.0000 26 H9 -12.4662 -4.9612 13.4495 H 1 DHOA 0.0000 27 H10 -13.5214 -6.3930 13.4801 H 1 DHOA 0.0000 28 H11 -11.4290 -5.9775 11.6104 H 1 DHOA 0.4000 @BOND 1 1 11 am 2 1 12 2 3 1 18 1 4 2 3 2 5 2 12 1 6 2 15 1 7 3 4 1 8 3 14 1 9 4 11 2 10 4 13 am 11 5 14 2 12 5 15 am 13 5 21 1 14 6 7 1 15 6 15 1 16 6 16 1 17 6 22 1 18 7 8 2 19 7 23 1 20 8 9 1 21 8 24 1 22 9 10 1 23 9 16 1 24 9 25 1 25 10 17 1 26 10 26 1 27 10 27 1 28 13 19 1 29 13 20 1 30 17 28 1 @SUBSTRUCTURE 1 DHOA 1 @COMMENT COMMENT 2',3'-DIDEHYDRO-2',3'-DIDEOXYADENOSINE @MOLECULE DICKIJ 32 35 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -12.5709 -5.6752 14.0464 S.3 1 DICK -0.0800 2 C2 -11.9375 -7.1530 14.5856 C.2 1 DICK -0.1100 3 C3 -10.5709 -7.1971 14.4652 C.2 1 DICK -0.1500 4 C4 -8.6465 -5.6515 13.6401 C.2 1 DICK -0.1435 5 C5 -8.3550 -4.3895 13.0777 C.2 1 DICK -0.1500 6 C6 -9.0349 -2.2111 12.2271 C.2 1 DICK -0.1500 7 C7 -10.0354 -1.2811 11.9395 C.2 1 DICK -0.1500 8 C8 -11.3666 -1.5851 12.2047 C.2 1 DICK -0.1500 9 C9 -11.7031 -2.8209 12.7578 C.2 1 DICK -0.1500 10 C10 -10.7013 -3.7729 13.0543 C.2 1 DICK 0.0000 11 C11 -9.3518 -3.4603 12.7853 C.2 1 DICK 0.0000 12 C12 -10.0051 -5.9910 13.9098 C.2 1 DICK 0.0000 13 C13 -11.0082 -5.0522 13.6201 C.2 1 DICK 0.0400 14 C14 -7.4880 -6.5667 13.9619 C.3 1 DICK 0.6575 15 N15 -6.7413 -6.0113 15.0980 N.3 1 DICK -0.7640 16 C16 -7.2938 -5.6059 16.2541 C.2 1 DICK 0.6500 17 N17 -6.2965 -5.1755 17.0328 N.2 1 DICK -0.7000 18 C18 -5.0896 -5.3006 16.3886 C.2 1 DICK 0.2000 19 C19 -5.3642 -5.8351 15.1614 C.2 1 DICK 0.2000 20 H2 -12.5976 -7.9242 14.9616 H 1 DICK 0.1500 21 H3 -10.0075 -8.0749 14.7562 H 1 DICK 0.1500 22 H5 -7.3169 -4.1308 12.8663 H 1 DICK 0.1500 23 H6 -8.0036 -1.9456 12.0034 H 1 DICK 0.1500 24 H7 -9.7765 -0.3189 11.5034 H 1 DICK 0.1500 25 H8 -12.1464 -0.8618 11.9767 H 1 DICK 0.1500 26 H9 -12.7538 -3.0281 12.9474 H 1 DICK 0.1500 27 H141 -7.8137 -7.5736 14.2374 H 1 DICK 0.0000 28 H142 -6.8274 -6.6560 13.0920 H 1 DICK 0.0000 29 H16 -8.3464 -5.6186 16.5151 H 1 DICK 0.1500 30 H17 -6.4299 -4.8006 17.9695 H 1 DICK 0.4500 31 H18 -4.1923 -4.9909 16.8950 H 1 DICK 0.1500 32 H19 -4.7557 -6.1131 14.3174 H 1 DICK 0.1500 @BOND 1 1 13 1 2 1 2 1 3 2 20 1 4 2 3 2 5 3 21 1 6 3 12 1 7 4 14 1 8 4 12 1 9 4 5 2 10 5 22 1 11 5 11 1 12 6 23 1 13 6 11 1 14 6 7 2 15 7 24 1 16 7 8 1 17 8 25 1 18 8 9 2 19 9 26 1 20 9 10 1 21 10 13 1 22 10 11 2 23 12 13 2 24 14 28 1 25 14 27 1 26 14 15 1 27 15 19 1 28 15 16 am 29 16 29 1 30 16 17 2 31 17 30 1 32 17 18 1 33 18 31 1 34 18 19 2 35 19 32 1 @SUBSTRUCTURE 1 DICK 1 @COMMENT COMMENT 1-((4-NAPHTHO(1,2-B)THIENYL)-METHYL)-1H,3H+-IMIDAZOLIUM MET @MOLECULE DICPUA 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.5308 -4.5876 15.5604 C.2 1 DICP -0.1360 2 C2 -8.9774 -4.5488 16.8586 C.2 1 DICP 0.1388 3 C3 -8.9185 -4.3371 14.2677 C.2 1 DICP 0.0540 4 C4 -9.6485 -3.8016 13.1977 C.2 1 DICP -0.1500 5 C5 -9.0325 -3.5559 11.9671 C.2 1 DICP -0.1500 6 C6 -7.6805 -3.8387 11.7920 C.2 1 DICP -0.1500 7 C7 -6.9418 -4.3676 12.8467 C.2 1 DICP -0.1500 8 C8 -7.5557 -4.6141 14.0780 C.2 1 DICP -0.1500 9 N1 -10.8180 -4.9372 15.7274 N.2 1 DICP 0.9530 10 N2 -9.8615 -4.8542 17.8063 N.2 1 DICP -0.4097 11 O1 -11.0555 -5.1119 17.1362 O.3 1 DICP -0.1171 12 O2 -11.8000 -5.1445 14.9765 O.3 1 DICP -0.6330 13 H2 -7.9668 -4.3055 17.1585 H 1 DICP 0.1500 14 H4 -10.7056 -3.5600 13.2952 H 1 DICP 0.1500 15 H5 -9.6124 -3.1432 11.1448 H 1 DICP 0.1500 16 H6 -7.2043 -3.6485 10.8334 H 1 DICP 0.1500 17 H7 -5.8866 -4.5920 12.7104 H 1 DICP 0.1500 18 H8 -6.9504 -5.0378 14.8763 H 1 DICP 0.1500 @BOND 1 1 9 2 2 1 3 1 3 1 2 1 4 2 13 1 5 2 10 2 6 3 8 1 7 3 4 2 8 4 14 1 9 4 5 1 10 5 15 1 11 5 6 2 12 6 16 1 13 6 7 1 14 7 17 1 15 7 8 2 16 8 18 1 17 9 12 1 18 9 11 1 19 10 11 1 @SUBSTRUCTURE 1 DICP 1 @COMMENT COMMENT 3-PHENYL-FUROXAN @MOLECULE DICRAI 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.8263 -4.8273 13.7969 C.2 1 DICR 0.2348 2 C2 -9.3025 -5.3471 12.5923 C.2 1 DICR -0.2320 3 C3 -9.1706 -3.9484 14.7722 C.2 1 DICR 0.0540 4 C4 -7.8517 -3.5066 14.5815 C.2 1 DICR -0.1500 5 C5 -7.2355 -2.6689 15.5172 C.2 1 DICR -0.1500 6 C6 -7.9275 -2.2616 16.6548 C.2 1 DICR -0.1500 7 C7 -9.2358 -2.6902 16.8598 C.2 1 DICR -0.1500 8 C8 -9.8526 -3.5272 15.9256 C.2 1 DICR -0.1500 9 N1 -11.0867 -5.2550 13.9703 N.2 1 DICR -0.4097 10 N2 -10.2529 -6.0933 12.0353 N.2 1 DICR 0.9530 11 O1 -11.3996 -6.0579 12.8822 O.3 1 DICR -0.1171 12 O2 -10.3318 -6.7715 10.9885 O.3 1 DICR -0.6330 13 H2 -8.3371 -5.2193 12.1351 H 1 DICR 0.1500 14 H4 -7.2766 -3.8007 13.7080 H 1 DICR 0.1500 15 H5 -6.2134 -2.3342 15.3568 H 1 DICR 0.1500 16 H6 -7.4479 -1.6106 17.3815 H 1 DICR 0.1500 17 H7 -9.7802 -2.3748 17.7466 H 1 DICR 0.1500 18 H8 -10.8768 -3.8467 16.1121 H 1 DICR 0.1500 @BOND 1 1 9 2 2 1 3 1 3 1 2 1 4 2 13 1 5 2 10 2 6 3 8 1 7 3 4 2 8 4 14 1 9 4 5 1 10 5 15 1 11 5 6 2 12 6 16 1 13 6 7 1 14 7 17 1 15 7 8 2 16 8 18 1 17 9 11 1 18 10 12 1 19 10 11 1 @SUBSTRUCTURE 1 DICR 1 @COMMENT COMMENT 4-PHENYL-FUROXAN @MOLECULE DICYIX 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 -8.8615 -4.9244 14.3529 SI 1 UNCH 0.5885 2 N1 -9.4136 -3.2968 14.6662 N.3 1 UNCH -0.8870 3 C1 -10.3035 -5.9776 13.7947 C.3 1 UNCH -0.0805 4 C2 -7.5566 -4.8706 13.0151 C.3 1 UNCH -0.0805 5 C3 -8.1400 -5.6524 15.9180 C.3 1 UNCH -0.0805 6 C4 -8.5337 -2.3210 15.3302 C.3 1 UNCH 0.2700 7 C5 -10.2240 -2.5750 13.6714 C.3 1 UNCH 0.2700 8 H11 -9.9904 -7.0176 13.6610 H 1 UNCH 0.0000 9 H12 -10.7059 -5.6234 12.8410 H 1 UNCH 0.0000 10 H13 -11.1096 -5.9592 14.5344 H 1 UNCH 0.0000 11 H21 -7.1885 -5.8770 12.7941 H 1 UNCH 0.0000 12 H22 -6.7039 -4.2588 13.3246 H 1 UNCH 0.0000 13 H23 -7.9613 -4.4478 12.0906 H 1 UNCH 0.0000 14 H31 -7.8526 -6.6963 15.7590 H 1 UNCH 0.0000 15 H32 -8.8682 -5.6223 16.7342 H 1 UNCH 0.0000 16 H33 -7.2481 -5.1037 16.2346 H 1 UNCH 0.0000 17 H41 -8.0556 -2.7500 16.2183 H 1 UNCH 0.0000 18 H42 -9.1008 -1.4531 15.6875 H 1 UNCH 0.0000 19 H43 -7.7464 -1.9656 14.6549 H 1 UNCH 0.0000 20 H51 -11.0403 -3.1986 13.2891 H 1 UNCH 0.0000 21 H52 -9.6159 -2.2466 12.8202 H 1 UNCH 0.0000 22 H53 -10.7044 -1.6941 14.1136 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 7 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N,N-DIMETHYL-(TRIMETHYLSILYL)-AMINE (AT 116 DEG.K) @MOLECULE DICYOD 26 25 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -5.3010 -4.4329 12.0812 CL 1 UNCH -0.2090 2 CL2 -7.4391 -6.9154 14.9545 CL 1 UNCH -0.2900 3 CL3 -4.6791 -6.0335 15.0222 CL 1 UNCH -0.2900 4 CL4 -8.9057 -3.9777 16.7426 CL 1 UNCH -0.2090 5 O1 -6.6462 -6.6974 12.1508 O.2 1 UNCH -0.5700 6 O2 -6.1464 -3.5389 15.4918 O.2 1 UNCH -0.5700 7 N1 -8.0156 -3.9311 14.2448 N.2 1 UNCH -0.6610 8 N2 -10.2633 -3.3268 14.5466 N.3 1 UNCH -0.7882 9 C1 -6.1897 -5.7636 12.8106 C.2 1 UNCH 0.7180 10 C2 -6.2952 -5.6692 14.3275 C.3 1 UNCH 0.7020 11 C3 -6.8009 -4.2983 14.7816 C.2 1 UNCH 0.7200 12 C4 -9.0270 -3.7240 15.0357 C.2 1 UNCH 0.7090 13 C5 -11.4405 -3.0632 15.3776 C.3 1 UNCH 0.3691 14 C6 -12.2352 -4.3405 15.6029 C.3 1 UNCH 0.0000 15 C7 -10.4490 -3.1047 13.1077 C.3 1 UNCH 0.3691 16 C8 -10.0147 -1.6993 12.7216 C.3 1 UNCH 0.0000 17 H51 -12.0896 -2.3261 14.8882 H 1 UNCH 0.0000 18 H52 -11.1653 -2.6074 16.3346 H 1 UNCH 0.0000 19 H61 -11.6395 -5.1017 16.1157 H 1 UNCH 0.0000 20 H62 -13.1197 -4.1332 16.2131 H 1 UNCH 0.0000 21 H63 -12.5711 -4.7673 14.6520 H 1 UNCH 0.0000 22 H71 -9.8882 -3.8449 12.5246 H 1 UNCH 0.0000 23 H72 -11.5011 -3.2464 12.8319 H 1 UNCH 0.0000 24 H81 -8.9550 -1.5343 12.9409 H 1 UNCH 0.0000 25 H82 -10.1692 -1.5358 11.6506 H 1 UNCH 0.0000 26 H83 -10.5899 -0.9447 13.2682 H 1 UNCH 0.0000 @BOND 1 1 9 1 2 2 10 1 3 3 10 1 4 4 12 1 5 5 9 2 6 6 11 2 7 7 11 am 8 7 12 2 9 8 12 am 10 8 13 1 11 8 15 1 12 9 10 1 13 10 11 1 14 13 14 1 15 13 17 1 16 13 18 1 17 14 19 1 18 14 20 1 19 14 21 1 20 15 16 1 21 15 22 1 22 15 23 1 23 16 24 1 24 16 25 1 25 16 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,2-DICHLORO-N-(CHLORO-(DIMETHYLAMINO)-METHYLENE)-MALONAMOY @MOLECULE DIDYOE 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -6.8945 -4.0996 12.9229 O.3 1 DICY -0.2170 2 O2 -9.2472 -2.5331 15.2842 O.3 1 DICY -0.6800 3 O3 -10.5417 -3.6012 13.2273 O.3 1 DICY -0.6800 4 O4 -9.7867 -6.0140 15.8230 O.2 1 DICY -0.5700 5 O5 -11.6523 -5.5483 14.5645 O.3 1 DICY -0.4300 6 N2 -5.6741 -4.3547 13.5927 N.2 1 DICY -0.5130 7 C3 -5.4455 -3.3350 14.3473 C.2 1 DICY 0.3290 8 C4 -6.4561 -2.2575 14.2883 C.3 1 DICY 0.0610 9 C5 -7.5668 -3.0385 13.6191 C.3 1 DICY 0.2800 10 C6 -8.5840 -3.6243 14.6161 C.3 1 DICY 0.2800 11 C7 -9.6336 -4.4907 13.8996 C.3 1 DICY 0.3410 12 C8 -10.3303 -5.4232 14.9007 C.2 1 DICY 0.6590 13 C9 -12.3880 -6.4113 15.4339 C.3 1 DICY 0.2800 14 H2 -9.9595 -2.2501 14.6724 H 1 DICY 0.4000 15 H3 -11.3066 -4.1532 12.9696 H 1 DICY 0.4000 16 H31 -4.5460 -3.2314 14.9697 H 1 DICY 0.0600 17 H41 -6.6955 -1.8644 15.2776 H 1 DICY 0.0000 18 H42 -6.0640 -1.4558 13.6558 H 1 DICY 0.0000 19 H5 -8.0788 -2.3983 12.8915 H 1 DICY 0.0000 20 H6 -8.0546 -4.2120 15.3745 H 1 DICY 0.0000 21 H7 -9.1803 -5.1425 13.1452 H 1 DICY 0.0000 22 H91 -13.4283 -6.4234 15.0973 H 1 DICY 0.0000 23 H92 -12.3610 -6.0354 16.4615 H 1 DICY 0.0000 24 H93 -11.9949 -7.4314 15.3820 H 1 DICY 0.0000 @BOND 1 1 6 1 2 1 9 1 3 2 10 1 4 2 14 1 5 3 11 1 6 3 15 1 7 4 12 2 8 5 12 1 9 5 13 1 10 6 7 2 11 7 8 1 12 7 16 1 13 8 9 1 14 8 17 1 15 8 18 1 16 9 10 1 17 9 19 1 18 10 11 1 19 10 20 1 20 11 12 1 21 11 21 1 22 13 22 1 23 13 23 1 24 13 24 1 @SUBSTRUCTURE 1 DICY 1 @COMMENT COMMENT 5-(1',2'-DIHYDROXY-2'-METHOXYCARBONYLETHYL)-ISOXAZOLINE @MOLECULE DIFSIU 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.2039 -6.0338 16.1421 S.2 1 DIFS 0.3720 2 O1 -10.0972 -5.8316 17.3329 O.2 1 DIFS -0.5000 3 O2 -8.1189 -6.9886 13.3890 O.3 1 DIFS -0.5200 4 O3 -7.5563 -5.0346 12.5457 O.2 1 DIFS -0.5200 5 O4 -6.4202 -7.0676 16.6847 O.3 1 DIFS -0.5200 6 O5 -5.1653 -6.2858 15.0584 O.2 1 DIFS -0.5200 7 N1 -8.3499 -5.8122 13.0893 N.2 1 DIFS 0.9070 8 N2 -6.0380 -6.1671 15.9281 N.2 1 DIFS 0.9070 9 C1 -10.1446 -5.3449 14.7348 C.2 1 DIFS 0.0640 10 C2 -9.6565 -5.2875 13.4217 C.2 1 DIFS 0.1330 11 C3 -10.4043 -4.7284 12.3728 C.2 1 DIFS -0.1500 12 C4 -11.6803 -4.2349 12.6311 C.2 1 DIFS -0.1500 13 C5 -12.2007 -4.3049 13.9217 C.2 1 DIFS -0.1500 14 C6 -11.4432 -4.8570 14.9611 C.2 1 DIFS -0.1500 15 C7 -8.0099 -4.6643 16.2499 C.2 1 DIFS 0.0640 16 C8 -6.6255 -4.8451 16.1003 C.2 1 DIFS 0.1330 17 C9 -5.7377 -3.7565 16.1452 C.2 1 DIFS -0.1500 18 C10 -6.2302 -2.4730 16.3717 C.2 1 DIFS -0.1500 19 C11 -7.5957 -2.2792 16.5662 C.2 1 DIFS -0.1500 20 C12 -8.4762 -3.3641 16.5131 C.2 1 DIFS -0.1500 21 H3 -10.0039 -4.6821 11.3615 H 1 DIFS 0.1500 22 H4 -12.2737 -3.8033 11.8276 H 1 DIFS 0.1500 23 H5 -13.2024 -3.9301 14.1250 H 1 DIFS 0.1500 24 H6 -11.8817 -4.8988 15.9582 H 1 DIFS 0.1500 25 H9 -4.6662 -3.9025 16.0162 H 1 DIFS 0.1500 26 H10 -5.5481 -1.6261 16.4126 H 1 DIFS 0.1500 27 H11 -7.9790 -1.2803 16.7660 H 1 DIFS 0.1500 28 H12 -9.5359 -3.1841 16.6898 H 1 DIFS 0.1500 @BOND 1 1 2 2 2 1 9 1 3 1 15 1 4 3 7 1 5 4 7 2 6 5 8 1 7 6 8 2 8 7 10 1 9 8 16 1 10 9 10 2 11 9 14 1 12 10 11 1 13 11 12 2 14 11 21 1 15 12 13 1 16 12 22 1 17 13 14 2 18 13 23 1 19 14 24 1 20 15 16 2 21 15 20 1 22 16 17 1 23 17 18 2 24 17 25 1 25 18 19 1 26 18 26 1 27 19 20 2 28 19 27 1 29 20 28 1 @SUBSTRUCTURE 1 DIFS 1 @COMMENT COMMENT 2,2'-DINITRODIPHENYL-SULFOXIDE @MOLECULE DIGCOL 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.0964 -6.9765 16.0985 S.2 1 CHGB -0.7500 2 S2 -9.0941 -4.1561 17.1177 S.3 1 CHGB -0.7500 3 N1 -9.0955 -4.9251 14.5566 N.3 1 CHGB -0.6660 4 C1 -9.0953 -5.2913 15.8447 C.2 1 CHGB 0.7960 5 H1 -9.0962 -5.5801 13.7765 H 1 CHGB 0.3700 6 N1E -9.0946 -3.5424 14.1539 N.3 1 CHGB -0.6660 7 C1E -9.0948 -3.1762 12.8658 C.2 1 CHGB 0.7960 8 H1E -9.0939 -2.8874 14.9340 H 1 CHGB 0.3700 9 S1E -9.0937 -1.4910 12.6120 S.2 1 CHGB -0.7500 10 S2E -9.0961 -4.3114 11.5928 S.3 1 CHGB -0.7500 @BOND 1 1 4 2 2 2 4 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 7 10 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT DIPOTASSIUM HYDRAZINE-1,2-BIS(DITHIOFORMATE) (AT -85 DEG.C) @MOLECULE DIGCUR 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 S11 -10.1154 -4.1451 18.0250 S.2 1 UNCH -0.3800 2 S21 -12.1833 -3.2549 16.0275 S.3 1 UNCH -0.3710 3 S31 -10.4176 -5.5083 15.3431 S.3 1 UNCH -0.3710 4 C11 -13.5636 -4.2090 16.6988 C.3 1 UNCH 0.2300 5 C21 -10.8604 -4.2950 16.5359 C.2 1 UNCH 0.6620 6 C31 -8.8069 -4.8621 14.7827 C.3 1 UNCH 0.2300 7 H11 -14.5020 -3.7056 16.4513 H 1 UNCH 0.0000 8 H21 -13.4889 -4.2850 17.7868 H 1 UNCH 0.0000 9 H31 -13.5855 -5.2133 16.2674 H 1 UNCH 0.0000 10 H41 -8.1585 -4.6815 15.6460 H 1 UNCH 0.0000 11 H51 -8.3501 -5.6660 14.1974 H 1 UNCH 0.0000 12 C31A -8.9611 -3.6055 13.9276 C.3 1 UNCH 0.2300 13 S31A -7.3504 -2.9593 13.3672 S.3 1 UNCH -0.3710 14 H41A -9.6095 -3.7861 13.0643 H 1 UNCH 0.0000 15 H51A -9.4179 -2.8016 14.5130 H 1 UNCH 0.0000 16 C21A -6.9076 -4.1726 12.1745 C.2 1 UNCH 0.6620 17 S11A -7.6526 -4.3225 10.6854 S.2 1 UNCH -0.3800 18 S21A -5.5847 -5.2127 12.6829 S.3 1 UNCH -0.3710 19 C11A -4.2043 -4.2586 12.0115 C.3 1 UNCH 0.2300 20 H11A -3.2660 -4.7620 12.2590 H 1 UNCH 0.0000 21 H21A -4.2791 -4.1826 10.9235 H 1 UNCH 0.0000 22 H31A -4.1824 -3.2543 12.4429 H 1 UNCH 0.0000 @BOND 1 1 5 2 2 2 4 1 3 2 5 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 6 10 1 10 6 11 1 11 6 12 1 12 12 13 1 13 12 14 1 14 12 15 1 15 13 16 1 16 16 17 2 17 16 18 1 18 18 19 1 19 19 20 1 20 19 21 1 21 19 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,2-BIS(METHYLTRITHIOCARBONATO)-ETHANE (AT -40 DEG.C) @MOLECULE DIGLEK 40 42 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -12.2753 -0.2064 12.1836 O.2 1 UNCH -0.5700 2 O2 -10.0720 0.3003 12.6672 O.3 1 UNCH -0.4079 3 O11 -10.1583 -3.4046 15.6885 O.2 1 UNCH -0.5700 4 O13 -9.1448 -5.7749 16.0211 O.3 1 UNCH -0.5325 5 O14 -9.2712 -8.3652 15.3048 O.3 1 UNCH -0.5325 6 O15 -5.5756 -6.7050 15.0596 O.3 1 UNCH -0.5200 7 O16 -5.1802 -5.3432 16.7334 O.2 1 UNCH -0.5200 8 N1 -10.8338 -2.7820 13.5930 N.3 1 UNCH -0.6550 9 N2 -5.6339 -5.5949 15.6074 N.2 1 UNCH 0.9070 10 C1 -11.2436 -0.3707 12.7930 C.2 1 UNCH 0.6670 11 C2 -10.7049 -1.3299 13.8784 C.3 1 UNCH 0.2780 12 C3 -9.3592 -0.6389 13.5410 C.3 1 UNCH 0.2579 13 C4 -8.2526 -1.3160 12.7286 C.3 1 UNCH 0.1435 14 C5 -7.5609 -2.4216 13.4918 C.2 1 UNCH -0.1435 15 C6 -6.9859 -2.1917 14.7508 C.2 1 UNCH -0.1500 16 C7 -6.3539 -3.2268 15.4457 C.2 1 UNCH -0.1500 17 C8 -6.2772 -4.5005 14.8706 C.2 1 UNCH 0.1330 18 C9 -6.8143 -4.7387 13.6011 C.2 1 UNCH -0.1500 19 C10 -7.4484 -3.6987 12.9165 C.2 1 UNCH -0.1500 20 C11 -10.5537 -3.7167 14.5670 C.2 1 UNCH 0.5438 21 C12 -10.6743 -5.1547 14.2137 C.2 1 UNCH 0.0862 22 C13 -9.9448 -6.0986 14.9509 C.2 1 UNCH 0.0825 23 C14 -10.0006 -7.4471 14.6054 C.2 1 UNCH 0.0825 24 C15 -10.7930 -7.8843 13.5539 C.2 1 UNCH -0.1500 25 C16 -11.5488 -6.9582 12.8362 C.2 1 UNCH -0.1500 26 C17 -11.4938 -5.5976 13.1631 C.2 1 UNCH -0.1500 27 H2 -11.1040 -1.0735 14.8672 H 1 UNCH 0.0000 28 H3 -8.9521 -0.0886 14.3997 H 1 UNCH 0.0000 29 H41 -7.4962 -0.5753 12.4406 H 1 UNCH 0.0000 30 H42 -8.6702 -1.7116 11.7940 H 1 UNCH 0.0000 31 H6 -7.0254 -1.2061 15.2106 H 1 UNCH 0.1500 32 H7 -5.9321 -3.0247 16.4283 H 1 UNCH 0.1500 33 H9 -6.7574 -5.7229 13.1398 H 1 UNCH 0.1500 34 H10 -7.8596 -3.8988 11.9285 H 1 UNCH 0.1500 35 H15 -10.8288 -8.9413 13.3045 H 1 UNCH 0.1500 36 H16 -12.1874 -7.2995 12.0242 H 1 UNCH 0.1500 37 H17 -12.1203 -4.9129 12.5995 H 1 UNCH 0.1500 38 H1 -11.0971 -3.0842 12.6625 H 1 UNCH 0.3700 39 H14 -8.7795 -7.8472 15.9741 H 1 UNCH 0.4500 40 H13 -9.3378 -4.8376 16.2569 H 1 UNCH 0.4500 @BOND 1 1 10 2 2 2 10 1 3 2 12 1 4 3 20 2 5 4 22 1 6 4 40 1 7 5 23 1 8 5 39 1 9 6 9 1 10 7 9 2 11 8 11 1 12 8 20 am 13 8 38 1 14 9 17 1 15 10 11 1 16 11 12 1 17 11 27 1 18 12 13 1 19 12 28 1 20 13 14 1 21 13 29 1 22 13 30 1 23 14 15 2 24 14 19 1 25 15 16 1 26 15 31 1 27 16 17 2 28 16 32 1 29 17 18 1 30 18 19 2 31 18 33 1 32 19 34 1 33 20 21 1 34 21 22 2 35 21 26 1 36 22 23 1 37 23 24 2 38 24 25 1 39 24 35 1 40 25 26 2 41 25 36 1 42 26 37 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT OBAFLUORIN ACETONITRILE SOLVATE @MOLECULE DIHTET 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 O4 -8.5879 -1.4392 16.4621 O.2 1 UNCH -0.5700 2 O7 -8.9131 -4.7449 12.1891 O.2 1 UNCH -0.5700 3 N1 -9.0830 -5.7237 15.0127 N.3 1 UNCH 0.3140 4 N2 -9.1122 -5.7639 16.3636 N.2 1 UNCH -0.7068 5 C3 -8.9633 -4.4855 16.7296 C.2 1 UNCH 0.1388 6 C4 -8.6644 -2.2081 15.5149 C.2 1 UNCH 0.6416 7 C5 -8.5804 -1.7271 14.1010 C.2 1 UNCH -0.1356 8 C6 -8.6576 -2.5225 13.0134 C.2 1 UNCH -0.1238 9 C7 -8.8414 -4.0108 13.1666 C.2 1 UNCH 0.6406 10 C8 -8.9206 -4.4606 14.5251 C.2 1 UNCH -0.2366 11 C9 -8.8395 -3.6318 15.6237 C.2 1 UNCH -0.0860 12 C10 -9.2179 -6.9449 14.2537 C.3 1 UNCH 0.2556 13 C11 -8.5698 -2.0081 11.6114 C.3 1 UNCH 0.1382 14 H1 -8.9516 -4.2334 17.7831 H 1 UNCH 0.1500 15 H2 -8.4482 -0.6538 14.0094 H 1 UNCH 0.1500 16 H3 -9.4845 -2.2443 11.0579 H 1 UNCH 0.0000 17 H4 -7.7193 -2.4590 11.0897 H 1 UNCH 0.0000 18 H5 -8.4371 -0.9213 11.5843 H 1 UNCH 0.0000 19 H6 -9.3329 -7.7888 14.9390 H 1 UNCH 0.0000 20 H7 -8.3163 -7.0788 13.6511 H 1 UNCH 0.0000 21 H8 -10.1033 -6.8614 13.6189 H 1 UNCH 0.0000 @BOND 1 1 6 2 2 2 9 2 3 3 4 1 4 3 10 1 5 3 12 1 6 4 5 2 7 5 11 1 8 5 14 1 9 6 7 1 10 6 11 1 11 7 8 2 12 7 15 1 13 8 9 1 14 8 13 1 15 9 10 1 16 10 11 2 17 12 19 1 18 12 20 1 19 12 21 1 20 13 16 1 21 13 17 1 22 13 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,6-DIMETHYL-1H-INDAZOLE-4,7-DIONE @MOLECULE DIKGAF 25 25 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -12.0879 -5.6056 14.4091 CL 1 DIHW -0.2900 2 CL2 -10.8745 -4.9325 17.0045 CL 1 DIHW -0.2900 3 CL3 -10.9273 -7.6611 16.0733 CL 1 DIHW -0.2900 4 S1 -9.7323 -3.1525 13.9596 S.1 1 DIHW 1.3390 5 O1 -8.6431 -6.6932 14.5797 O.2 1 DIHW -0.5700 6 O2 -10.4460 -2.4367 14.9856 O.2 1 DIHW -0.6500 7 O3 -10.3134 -3.5749 12.7100 O.2 1 DIHW -0.6500 8 N1 -8.9063 -4.4228 14.6450 N.3 1 DIHW -0.6813 9 C1 -8.0489 -2.5954 13.7855 C.3 1 DIHW 0.0990 10 C2 -7.6010 -4.0949 13.9745 C.3 1 DIHW 0.3070 11 C3 -7.7005 -1.8476 12.5128 C.3 1 DIHW 0.0000 12 C4 -6.4467 -4.2321 14.9663 C.3 1 DIHW 0.0000 13 C5 -7.3316 -4.8773 12.6870 C.3 1 DIHW 0.0000 14 C6 -9.3811 -5.7483 14.8583 C.2 1 DIHW 0.7453 15 C7 -10.7650 -5.9467 15.5403 C.3 1 DIHW 0.9310 16 H1 -7.7880 -1.9649 14.6479 H 1 DIHW 0.0000 17 H2 -8.0162 -2.3872 11.6150 H 1 DIHW 0.0000 18 H4 -6.2518 -5.2827 15.2072 H 1 DIHW 0.0000 19 H5 -7.0486 -5.9145 12.8921 H 1 DIHW 0.0000 20 H6 -5.5267 -3.8077 14.5496 H 1 DIHW 0.0000 21 H7 -6.6568 -3.7107 15.9071 H 1 DIHW 0.0000 22 H8 -6.4954 -4.4308 12.1368 H 1 DIHW 0.0000 23 H9 -8.1950 -4.8957 12.0157 H 1 DIHW 0.0000 24 H3 -6.6200 -1.6847 12.4485 H 1 DIHW 0.0000 25 H10 -8.1877 -0.8672 12.4998 H 1 DIHW 0.0000 @BOND 1 1 15 1 2 2 15 1 3 3 15 1 4 4 6 2 5 4 7 2 6 4 8 1 7 4 9 1 8 5 14 2 9 8 10 1 10 8 14 am 11 9 10 1 12 9 11 1 13 9 16 1 14 10 12 1 15 10 13 1 16 11 17 1 17 11 24 1 18 11 25 1 19 12 18 1 20 12 20 1 21 12 21 1 22 13 19 1 23 13 22 1 24 13 23 1 25 14 15 1 @SUBSTRUCTURE 1 DIHW 1 @COMMENT COMMENT 3,3,4-TRIMETHYL-2-TRICHLOROACETOXY-1,2-THIAZETIDINE-1,1-DIO @MOLECULE DIKGEJ 25 25 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -7.7141 -3.9600 12.6677 S.1 1 UNCH 1.3828 2 CL1 -11.7442 -6.0239 12.5902 CL 1 UNCH -0.2900 3 CL2 -11.2592 -6.3194 15.4392 CL 1 UNCH -0.2900 4 CL3 -12.3965 -3.8337 14.3898 CL 1 UNCH -0.2900 5 O1 -9.4398 -3.9689 15.0950 O.3 1 UNCH -0.4300 6 O2 -6.7178 -5.0046 12.7831 O.2 1 UNCH -0.6500 7 O3 -7.7513 -3.1212 11.4865 O.2 1 UNCH -0.6500 8 N1 -9.1634 -4.6162 12.8501 N.2 1 UNCH -0.6380 9 C1 -11.2538 -5.1686 14.0736 C.3 1 UNCH 0.9310 10 C2 -9.8437 -4.5700 13.9422 C.2 1 UNCH 0.5390 11 C3 -8.0661 -3.5709 15.3121 C.3 1 UNCH 0.2800 12 C4 -7.5442 -2.8710 14.0598 C.3 1 UNCH 0.1052 13 C5 -6.1158 -2.3393 14.1511 C.3 1 UNCH 0.0000 14 C6 -8.1361 -2.5743 16.4838 C.3 1 UNCH 0.0000 15 C7 -7.2850 -4.8030 15.7893 C.3 1 UNCH 0.0000 16 H71 -7.3651 -5.6421 15.0932 H 1 UNCH 0.0000 17 H51 -6.0164 -1.5894 14.9410 H 1 UNCH 0.0000 18 H61 -8.7000 -1.6778 16.2010 H 1 UNCH 0.0000 19 H52 -5.3923 -3.1377 14.3423 H 1 UNCH 0.0000 20 H53 -5.8231 -1.8600 13.2102 H 1 UNCH 0.0000 21 H62 -7.1431 -2.2685 16.8270 H 1 UNCH 0.0000 22 H72 -7.7035 -5.1777 16.7317 H 1 UNCH 0.0000 23 H63 -8.6698 -3.0114 17.3364 H 1 UNCH 0.0000 24 H73 -6.2277 -4.5809 15.9592 H 1 UNCH 0.0000 25 H4 -8.2083 -2.0273 13.8241 H 1 UNCH 0.0000 @BOND 1 1 6 2 2 1 7 2 3 1 8 1 4 1 12 1 5 2 9 1 6 3 9 1 7 4 9 1 8 5 10 1 9 5 11 1 10 8 10 2 11 9 10 1 12 11 12 1 13 11 14 1 14 11 15 1 15 12 13 1 16 12 25 1 17 13 17 1 18 13 19 1 19 13 20 1 20 14 18 1 21 14 21 1 22 14 23 1 23 15 16 1 24 15 22 1 25 15 24 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,3,3-TRIMETHYL-6-TRICHLOROMETHYL-1,4,5-OXATHIAZIN-4,4-DIOX @MOLECULE DIKWID 38 41 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -7.7533 -3.5910 13.7696 C.3 1 UNCH 0.5500 2 C2 -6.5054 -2.8818 13.2225 C.3 1 UNCH 0.0000 3 C3 -6.8487 -1.7844 12.2162 C.3 1 UNCH 0.0000 4 C4 -7.8212 -0.7700 12.8034 C.3 1 UNCH 0.0000 5 C5 -9.0981 -1.4439 13.2928 C.3 1 UNCH 0.0000 6 C6 -8.8015 -2.5483 14.3208 C.3 1 UNCH 0.2700 7 C7 -9.8434 -4.4392 15.4395 C.3 1 UNCH 0.2700 8 C8 -11.1750 -5.2035 15.5432 C.3 1 UNCH 0.0000 9 C9 -11.0165 -6.5209 16.2954 C.3 1 UNCH 0.0000 10 C10 -9.9424 -7.4020 15.6699 C.3 1 UNCH 0.0000 11 C11 -8.6035 -6.6719 15.5783 C.3 1 UNCH 0.0000 12 C12 -8.6983 -5.3436 14.8020 C.3 1 UNCH 0.5400 13 N1 -10.1062 -3.1730 14.6917 N.3 1 UNCH -0.9000 14 N2 -7.4367 -4.5665 14.8455 N.3 1 UNCH -0.6400 15 N3 -8.9414 -5.5624 13.3559 N.3 1 UNCH -0.7300 16 O1 -8.4124 -4.3321 12.7193 O.3 1 UNCH -0.1800 17 O2 -6.3757 -5.4431 14.3419 O.3 1 UNCH -0.3000 18 H12 -5.9352 -2.4404 14.0499 H 1 UNCH 0.0000 19 H22 -5.8470 -3.5973 12.7148 H 1 UNCH 0.0000 20 H13 -7.2825 -2.2316 11.3135 H 1 UNCH 0.0000 21 H23 -5.9298 -1.2736 11.9065 H 1 UNCH 0.0000 22 H14 -7.3430 -0.2388 13.6354 H 1 UNCH 0.0000 23 H24 -8.0701 -0.0186 12.0454 H 1 UNCH 0.0000 24 H15 -9.7551 -0.6858 13.7372 H 1 UNCH 0.0000 25 H25 -9.6345 -1.8578 12.4286 H 1 UNCH 0.0000 26 H6 -8.3857 -2.0727 15.2201 H 1 UNCH 0.0000 27 H7 -9.5351 -4.1588 16.4570 H 1 UNCH 0.0000 28 H18 -11.5780 -5.4103 14.5431 H 1 UNCH 0.0000 29 H28 -11.9207 -4.5867 16.0606 H 1 UNCH 0.0000 30 H19 -10.7583 -6.3152 17.3416 H 1 UNCH 0.0000 31 H29 -11.9725 -7.0566 16.3032 H 1 UNCH 0.0000 32 H110 -10.2627 -7.7245 14.6720 H 1 UNCH 0.0000 33 H210 -9.8212 -8.3102 16.2714 H 1 UNCH 0.0000 34 H111 -8.2399 -6.4740 16.5958 H 1 UNCH 0.0000 35 H211 -7.8715 -7.3474 15.1177 H 1 UNCH 0.0000 36 H1 -10.5279 -3.4778 13.8066 H 1 UNCH 0.3600 37 H3 -8.2298 -6.2241 13.0421 H 1 UNCH 0.3600 38 H2 -5.7217 -5.3853 15.0646 H 1 UNCH 0.4000 @BOND 1 1 2 1 2 1 6 1 3 1 14 1 4 1 16 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 13 1 18 6 26 1 19 7 8 1 20 7 12 1 21 7 13 1 22 7 27 1 23 8 9 1 24 8 28 1 25 8 29 1 26 9 10 1 27 9 30 1 28 9 31 1 29 10 11 1 30 10 32 1 31 10 33 1 32 11 12 1 33 11 34 1 34 11 35 1 35 12 14 1 36 12 15 1 37 13 36 1 38 14 17 1 39 15 16 1 40 15 37 1 41 17 38 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 14-OXA-7,15,16-TRIAZATETRACYCLO(11.2.1.0-1,6-.0-8,13-)HEXAD @MOLECULE DIKYUR 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -5.6686 -3.4147 15.4547 CL 1 UNCH -0.2900 2 CL2 -7.0484 -5.3111 17.2794 CL 1 UNCH -0.2900 3 O1 -8.7660 -2.3647 16.3128 O.2 1 UNCH -0.5700 4 O2 -11.8071 -3.1047 14.3296 O.2 1 UNCH -0.5700 5 C1 -7.1843 -4.3287 15.7643 C.3 1 UNCH 0.6330 6 C2 -8.4690 -3.4189 15.7870 C.2 1 UNCH 0.4640 7 C3 -9.2245 -4.3930 14.8545 C.3 1 UNCH 0.1690 8 C4 -9.6697 -3.7678 13.6013 C.2 1 UNCH -0.1016 9 C5 -8.7566 -3.9208 12.6363 C.2 1 UNCH -0.2882 10 C6 -7.5528 -4.6946 13.0839 C.3 1 UNCH 0.1382 11 C7 -7.8529 -5.0697 14.5484 C.3 1 UNCH 0.0000 12 C8 -10.9621 -3.0850 13.4447 C.2 1 UNCH 0.4956 13 H3 -9.9579 -5.0251 15.3623 H 1 UNCH 0.0000 14 H5 -8.8597 -3.5504 11.6232 H 1 UNCH 0.1500 15 H61 -6.6461 -4.0968 12.9699 H 1 UNCH 0.0000 16 H62 -7.4483 -5.5973 12.4724 H 1 UNCH 0.0000 17 H7 -7.8650 -6.1624 14.6598 H 1 UNCH 0.0000 18 H8 -11.1289 -2.5794 12.4793 H 1 UNCH 0.0600 @BOND 1 1 5 1 2 2 5 1 3 3 6 2 4 4 12 2 5 5 6 1 6 5 11 1 7 6 7 1 8 7 8 1 9 7 11 1 10 7 13 1 11 8 9 2 12 8 12 1 13 9 10 1 14 9 14 1 15 10 11 1 16 10 15 1 17 10 16 1 18 11 17 1 19 12 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 6,6-DICHLORO-2-FORMYL-BICYCLO(3.2.0)HEPT-2-EN-7-ONE (AT -10 @MOLECULE DILCOQ 32 32 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.4947 -5.6977 16.1749 N.3 1 UNCH -0.6550 2 C2 -10.4274 -6.3908 15.4799 C.2 1 UNCH 0.7010 3 O2 -10.9622 -7.4558 15.6907 O.2 1 UNCH -0.5700 4 C3 -10.5448 -5.3306 14.4915 C.2 1 UNCH -0.2400 5 C4 -9.7520 -4.4625 15.4466 C.3 1 UNCH 0.6209 6 O4 -8.6072 -3.8456 14.8442 O.3 1 UNCH -0.4079 7 C5 -7.8604 -3.0897 15.6938 C.2 1 UNCH 0.6590 8 O5 -8.1399 -2.9011 16.8708 O.2 1 UNCH -0.5700 9 C6 -6.6391 -2.5081 14.9784 C.3 1 UNCH 0.0610 10 C7 -5.8250 -1.6559 15.9646 C.3 1 UNCH 0.0000 11 C8 -7.1028 -1.6213 13.8151 C.3 1 UNCH 0.0000 12 C9 -5.7584 -3.6529 14.4607 C.3 1 UNCH 0.0000 13 C10 -11.1392 -5.1989 13.2930 C.2 1 UNCH -0.2454 14 C11 -11.8890 -6.3181 12.6198 C.3 1 UNCH 0.1382 15 C12 -11.1070 -3.9152 12.5080 C.3 1 UNCH 0.1382 16 H1 -9.4968 -5.8236 17.1751 H 1 UNCH 0.3700 17 H4 -10.3586 -3.7478 16.0190 H 1 UNCH 0.0000 18 H71 -6.4245 -0.8299 16.3648 H 1 UNCH 0.0000 19 H72 -4.9410 -1.2242 15.4820 H 1 UNCH 0.0000 20 H73 -5.4822 -2.2536 16.8172 H 1 UNCH 0.0000 21 H81 -6.2521 -1.1420 13.3180 H 1 UNCH 0.0000 22 H82 -7.6452 -2.1990 13.0580 H 1 UNCH 0.0000 23 H83 -7.7783 -0.8327 14.1662 H 1 UNCH 0.0000 24 H91 -5.4663 -4.3246 15.2762 H 1 UNCH 0.0000 25 H92 -6.2826 -4.2594 13.7135 H 1 UNCH 0.0000 26 H93 -4.8443 -3.2701 13.9934 H 1 UNCH 0.0000 27 H111 -11.8790 -7.2422 13.2046 H 1 UNCH 0.0000 28 H112 -12.9348 -6.0329 12.4652 H 1 UNCH 0.0000 29 H113 -11.4423 -6.5390 11.6448 H 1 UNCH 0.0000 30 H121 -10.5789 -3.1171 13.0390 H 1 UNCH 0.0000 31 H122 -10.6025 -4.0699 11.5487 H 1 UNCH 0.0000 32 H123 -12.1257 -3.5647 12.3126 H 1 UNCH 0.0000 @BOND 1 1 2 am 2 1 5 1 3 1 16 1 4 2 3 2 5 2 4 1 6 4 5 1 7 4 13 2 8 5 6 1 9 5 17 1 10 6 7 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 10 18 1 17 10 19 1 18 10 20 1 19 11 21 1 20 11 22 1 21 11 23 1 22 12 24 1 23 12 25 1 24 12 26 1 25 13 14 1 26 13 15 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4-((2,2-DIMETHYLPROPANOYL)OXY)-3-(1-METHYL-ETHYLIDENE)-2-AZ @MOLECULE DIMYIH10 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 C2 -8.0440 -4.8226 14.1285 C.2 1 UNCH -0.0220 2 C3 -6.8920 -4.0755 14.2914 C.2 1 UNCH 0.0790 3 C4 -6.0029 -4.6353 15.2661 C.2 1 UNCH -0.1500 4 C5 -6.5432 -5.7633 15.8427 C.2 1 UNCH 0.1200 5 C6 -10.5926 -3.6092 13.8054 C.2 1 UNCH -0.0090 6 C7 -11.4100 -4.1288 14.8152 C.2 1 UNCH -0.1500 7 C8 -12.3452 -3.3009 15.4359 C.2 1 UNCH -0.1500 8 C9 -12.4684 -1.9680 15.0411 C.2 1 UNCH -0.1500 9 C10 -11.6649 -1.4603 14.0191 C.2 1 UNCH -0.1500 10 C11 -10.7286 -2.2820 13.3916 C.2 1 UNCH -0.1500 11 N1 -6.6242 -2.8729 13.5559 N.2 1 UNCH 0.9610 12 N2 -5.9410 -6.5731 16.8724 N.2 1 UNCH 0.9600 13 O1 -7.5231 -2.0267 13.5398 O.3 1 UNCH -0.5200 14 O2 -5.4922 -2.7644 13.0752 O.2 1 UNCH -0.5200 15 O3 -4.8188 -6.2183 17.2545 O.3 1 UNCH -0.5200 16 O4 -6.5771 -7.5419 17.3023 O.2 1 UNCH -0.5200 17 O5 -10.0086 -5.9919 12.9022 O.2 1 UNCH -0.6500 18 O6 -8.8638 -4.0068 11.8522 O.2 1 UNCH -0.6500 19 S1 -8.0746 -6.1488 15.2204 S.3 1 UNCH -0.0800 20 S2 -9.4213 -4.6717 13.0118 S.1 1 UNCH 1.3710 21 H4 -5.0354 -4.2185 15.5305 H 1 UNCH 0.1500 22 H7 -11.3396 -5.1724 15.1145 H 1 UNCH 0.1500 23 H8 -12.9869 -3.6949 16.2208 H 1 UNCH 0.1500 24 H9 -13.2010 -1.3247 15.5237 H 1 UNCH 0.1500 25 H10 -11.7720 -0.4235 13.7077 H 1 UNCH 0.1500 26 H11 -10.1140 -1.8756 12.5903 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 1 19 1 3 1 20 1 4 2 3 1 5 2 11 1 6 3 4 2 7 3 21 1 8 4 12 1 9 4 19 1 10 5 6 2 11 5 10 1 12 5 20 1 13 6 7 1 14 6 22 1 15 7 8 2 16 7 23 1 17 8 9 1 18 8 24 1 19 9 10 2 20 9 25 1 21 10 26 1 22 11 13 1 23 11 14 2 24 12 15 1 25 12 16 2 26 17 20 2 27 18 20 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-PHENYLSULFONYL-3,5-DINITROTHIOPHENE @MOLECULE DIPDAH10 29 31 1 0 0 SMALL USER_CHARGES @ATOM 1 O41 -12.6776 -4.7446 13.8029 O.2 1 UNCH -0.5700 2 O21 -8.9952 -1.9978 13.7937 O.3 1 UNCH -0.4300 3 O11 -6.5690 -4.2778 14.0727 O.3 1 UNCH -0.5600 4 O31 -5.4647 -1.3333 14.0553 O.3 1 UNCH -0.6800 5 O51 -8.4583 -3.4957 16.2815 O.3 1 UNCH -0.6800 6 N11 -8.7992 -4.1735 13.2393 N.3 1 UNCH -0.5191 7 N31 -10.9177 -3.2712 13.8235 N.2 1 UNCH -0.6610 8 C11 -8.3620 -6.5502 12.6217 C.3 1 UNCH 0.1382 9 C21 -9.6509 -3.1806 13.6289 C.2 1 UNCH 0.6500 10 C41 -11.4825 -4.5147 13.6419 C.2 1 UNCH 0.7666 11 C51 -10.6029 -5.6506 13.2222 C.2 1 UNCH -0.1356 12 C61 -9.2885 -5.4469 13.0353 C.2 1 UNCH -0.0382 13 C12 -7.4565 -3.6815 13.1222 C.3 1 UNCH 0.6491 14 C22 -7.6189 -2.2014 13.4337 C.3 1 UNCH 0.2800 15 C32 -6.6578 -1.9496 14.5796 C.3 1 UNCH 0.2800 16 C42 -6.3077 -3.3329 15.1304 C.3 1 UNCH 0.2800 17 C52 -7.0669 -3.7320 16.4020 C.3 1 UNCH 0.2800 18 H11 -7.6129 -6.7355 13.3980 H 1 UNCH 0.0000 19 H21 -8.8986 -7.4896 12.4498 H 1 UNCH 0.0000 20 H31 -7.8463 -6.2908 11.6914 H 1 UNCH 0.0000 21 H51 -11.0907 -6.6072 13.0928 H 1 UNCH 0.1500 22 H12 -7.0475 -3.8419 12.1188 H 1 UNCH 0.0000 23 H22 -7.4112 -1.5762 12.5583 H 1 UNCH 0.0000 24 H32 -7.0548 -1.2748 15.3434 H 1 UNCH 0.0000 25 H42 -5.2365 -3.4115 15.3502 H 1 UNCH 0.0000 26 H52 -6.7003 -3.1499 17.2534 H 1 UNCH 0.0000 27 H520 -6.9224 -4.7976 16.6072 H 1 UNCH 0.0000 28 H322 -4.9507 -1.9984 13.5637 H 1 UNCH 0.4000 29 H522 -8.8910 -3.8207 17.0907 H 1 UNCH 0.4000 @BOND 1 1 10 2 2 2 9 1 3 2 14 1 4 3 13 1 5 3 16 1 6 4 15 1 7 4 28 1 8 5 17 1 9 5 29 1 10 6 9 am 11 6 12 1 12 6 13 1 13 7 9 2 14 7 10 am 15 8 12 1 16 8 18 1 17 8 19 1 18 8 20 1 19 10 11 1 20 11 12 2 21 11 21 1 22 13 14 1 23 13 22 1 24 14 15 1 25 14 23 1 26 15 16 1 27 15 24 1 28 16 17 1 29 16 25 1 30 17 26 1 31 17 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,2'-ANHYDRO-1-BETA-D-ARABINOFURANOSYL-6-METHYLURACIL HEMIH @MOLECULE DIPDIP10 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 N7 -8.5118 -4.7595 15.3603 N.3 1 DIPD -0.8667 2 N8 -10.1633 -3.6507 16.1102 N.2 1 DIPD -0.8667 3 N9 -9.2684 -5.3007 17.5350 N.3 1 DIPD -0.8367 4 N10 -9.4978 -4.4029 11.2113 N.3 1 DIPD -0.8530 5 C13 -9.3118 -4.6115 16.4059 C.2 1 DIPD 1.0700 6 C14 -9.8677 -3.1061 14.8832 C.2 1 DIPD 0.2000 7 C15 -8.8102 -3.8249 14.3700 C.2 1 DIPD 0.1820 8 C16 -8.0252 -3.6760 13.1160 C.3 1 DIPD 0.1680 9 C17 -8.3204 -4.7432 12.0591 C.3 1 DIPD 0.5030 10 H5 -7.7335 -5.4117 15.3598 H 1 DIPD 0.4500 11 H6 -10.8890 -3.3178 16.7391 H 1 DIPD 0.4500 12 H7 -9.9180 -5.1103 18.2898 H 1 DIPD 0.4500 13 H8 -8.5742 -6.0192 17.6997 H 1 DIPD 0.4500 14 H9 -10.4468 -2.2609 14.5498 H 1 DIPD 0.1500 15 H10 -6.9684 -3.7490 13.4009 H 1 DIPD 0.0000 16 H11 -8.1782 -2.6695 12.7101 H 1 DIPD 0.0000 17 H14 -9.6100 -5.1107 10.4659 H 1 DIPD 0.4500 18 H15 -9.3891 -3.5058 10.7130 H 1 DIPD 0.4500 19 H16 -10.3948 -4.3866 11.7148 H 1 DIPD 0.4500 20 H17 -8.5162 -5.7282 12.4942 H 1 DIPD 0.0000 21 H18 -7.4792 -4.8211 11.3633 H 1 DIPD 0.0000 @BOND 1 1 10 1 2 1 7 1 3 1 5 am 4 2 11 1 5 2 6 1 6 2 5 2 7 3 13 1 8 3 12 1 9 3 5 am 10 4 19 1 11 4 18 1 12 4 17 1 13 4 9 1 14 6 14 1 15 6 7 2 16 7 8 1 17 8 16 1 18 8 15 1 19 8 9 1 20 9 21 1 21 9 20 1 @SUBSTRUCTURE 1 DIPD 1 @COMMENT COMMENT 2-(2-AMINO-4-IMIDAZOLYL)ETHYLAMINE DIPICRATE MONOHYDRATE (H @MOLECULE DIRMIA 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.4740 -3.8401 13.6658 S.1 1 UNCH 1.3328 2 O1 -8.3756 -4.3542 12.3187 O.2 1 UNCH -0.6500 3 O2 -7.8394 -2.6030 14.0712 O.2 1 UNCH -0.6500 4 O3 -7.9765 -4.5545 16.0650 O.3 1 UNCH -0.3170 5 N1 -7.9026 -5.0537 14.7132 N.3 1 UNCH -0.6410 6 C1 -10.1970 -3.7665 14.1127 C.3 1 UNCH 0.1052 7 H1 -8.3577 -5.9617 14.5859 H 1 UNCH 0.4200 8 H2 -10.6781 -3.0288 13.4665 H 1 UNCH 0.0000 9 H3 -10.6462 -4.7481 13.9513 H 1 UNCH 0.0000 10 H4 -10.2875 -3.4574 15.1552 H 1 UNCH 0.0000 11 H5 -7.3883 -3.7660 16.0710 H 1 UNCH 0.4000 @BOND 1 1 2 2 2 1 3 2 3 1 5 1 4 1 6 1 5 4 5 1 6 4 11 1 7 5 7 1 8 6 8 1 9 6 9 1 10 6 10 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT METHYLSULFONYL-HYDROXYLAMINE (AT 160 DEG.K) N-MESYLHYDROXYL @MOLECULE DISHES 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -6.7903 -7.8053 13.2029 O.2 1 DISH -0.5700 2 N1 -8.8147 -2.8417 13.6821 N.2 1 DISH -0.6960 3 C1 -8.3879 -4.0535 13.6165 C.2 1 DISH 0.4212 4 C2 -7.2011 -4.3108 12.7668 C.2 1 DISH -0.1356 5 C3 -6.6778 -5.5298 12.6293 C.2 1 DISH -0.1356 6 C4 -7.2647 -6.6834 13.3241 C.2 1 DISH 0.5412 7 C5 -8.4451 -6.4421 14.1723 C.2 1 DISH -0.1356 8 C6 -8.9904 -5.2265 14.3274 C.2 1 DISH 0.0144 9 C7 -10.1539 -4.9518 15.1555 C.2 1 DISH -0.1382 10 C8 -10.5997 -3.6866 15.2241 C.2 1 DISH -0.2882 11 C9 -9.9856 -2.5110 14.5039 C.3 1 DISH 0.3842 12 C10 -10.8345 -6.0581 15.9116 C.3 1 DISH 0.1382 13 C11 -9.5294 -1.4682 15.5330 C.3 1 DISH 0.0000 14 C12 -11.0292 -1.8900 13.5658 C.3 1 DISH 0.0000 15 H2 -6.7765 -3.4519 12.2589 H 1 DISH 0.1500 16 H3 -5.8109 -5.7213 12.0094 H 1 DISH 0.1500 17 H5 -8.8314 -7.3303 14.6572 H 1 DISH 0.1500 18 H8 -11.4695 -3.4606 15.8388 H 1 DISH 0.1500 19 H111 -8.7618 -1.8796 16.1996 H 1 DISH 0.0000 20 H211 -9.0920 -0.5918 15.0402 H 1 DISH 0.0000 21 H311 -10.3632 -1.1211 16.1542 H 1 DISH 0.0000 22 H110 -11.2088 -6.8247 15.2247 H 1 DISH 0.0000 23 H210 -10.1437 -6.5252 16.6217 H 1 DISH 0.0000 24 H310 -11.6923 -5.6930 16.4873 H 1 DISH 0.0000 25 H112 -10.6186 -1.0212 13.0379 H 1 DISH 0.0000 26 H212 -11.9192 -1.5587 14.1133 H 1 DISH 0.0000 27 H312 -11.3519 -2.6081 12.8022 H 1 DISH 0.0000 @BOND 1 1 6 2 2 2 3 2 3 2 11 1 4 3 4 1 5 3 8 1 6 4 5 2 7 4 15 1 8 5 6 1 9 5 16 1 10 6 7 1 11 7 8 2 12 7 17 1 13 8 9 1 14 9 10 2 15 9 12 1 16 10 11 1 17 10 18 1 18 11 13 1 19 11 14 1 20 12 22 1 21 12 23 1 22 12 24 1 23 13 19 1 24 13 20 1 25 13 21 1 26 14 25 1 27 14 26 1 28 14 27 1 @SUBSTRUCTURE 1 DISH 1 @COMMENT COMMENT 2,6-DIHYDRO-6-OXO-2,2,4-TRIMETHYLQUINOLINE @MOLECULE DISJOE 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -10.8507 -4.5508 12.7497 CL 1 DISJ -0.1400 2 O1 -11.8940 -3.1437 15.5976 O.2 1 DISJ -0.5200 3 O2 -11.7615 -5.3253 15.8721 O.3 1 DISJ -0.5200 4 O3 -8.5945 -4.0104 15.9559 O.3 1 DISJ -0.8500 5 O4 -8.1430 -4.2736 13.6466 O.3 1 DISJ -0.3567 6 N1 -11.3559 -4.2487 15.3943 N.2 1 DISJ 0.8356 7 C1 -10.3134 -4.3129 14.3809 C.2 1 DISJ 0.3444 8 C2 -9.0154 -4.1851 14.7705 C.2 1 DISJ -0.0733 9 C3 -6.7496 -4.1514 13.9455 C.3 1 DISJ 0.2800 10 C4 -5.9843 -4.2693 12.6392 C.3 1 DISJ 0.0000 11 H3 -6.5381 -3.1740 14.3950 H 1 DISJ 0.0000 12 H4 -6.2960 -3.4880 11.9380 H 1 DISJ 0.0000 13 H5 -4.9074 -4.1826 12.8089 H 1 DISJ 0.0000 14 H3F -6.4300 -4.9552 14.6191 H 1 DISJ 0.0000 15 H4F -6.1903 -5.2308 12.1573 H 1 DISJ 0.0000 @BOND 1 1 7 1 2 2 6 2 3 3 6 1 4 4 8 1 5 5 8 1 6 5 9 1 7 6 7 1 8 7 8 2 9 9 10 1 10 9 11 1 11 9 14 1 12 10 12 1 13 10 13 1 14 10 15 1 @SUBSTRUCTURE 1 DISJ 1 @COMMENT COMMENT DIMETHYLAMMONIUM 1-CHLORO-1-NITRO-ETHYL ACETATE @MOLECULE DITRAZ 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.3178 -3.2786 13.0049 S.3 1 DITR -0.3610 2 C1 -9.7223 -3.7926 14.6103 C.2 1 DITR 0.8398 3 N1 -10.4976 -2.9763 15.2861 N.2 1 DITR -0.7544 4 N2 -9.3110 -4.9482 15.1347 N.3 1 DITR -0.5274 5 N3 -8.4876 -5.7947 14.3974 N.3 1 DITR -0.4970 6 C2 -7.7022 -2.5294 13.3237 C.3 1 DITR 0.2300 7 H1 -10.8163 -3.1623 16.2251 H 1 DITR 0.4500 8 H2 -10.8009 -2.1255 14.8256 H 1 DITR 0.4500 9 H33 -9.5850 -5.1712 16.0905 H 1 DITR 0.4500 10 H4 -8.6431 -5.7009 13.3878 H 1 DITR 0.3600 11 H5 -8.5930 -6.7720 14.6825 H 1 DITR 0.3600 12 H6 -7.0027 -3.2741 13.7116 H 1 DITR 0.0000 13 H7 -7.8000 -1.7164 14.0481 H 1 DITR 0.0000 14 H8 -7.3005 -2.1231 12.3919 H 1 DITR 0.0000 @BOND 1 1 6 1 2 1 2 1 3 2 4 am 4 2 3 2 5 3 8 1 6 3 7 1 7 4 9 1 8 4 5 1 9 5 11 1 10 5 10 1 11 6 14 1 12 6 13 1 13 6 12 1 @SUBSTRUCTURE 1 DITR 1 @COMMENT COMMENT S-METHYL-ISOTHIOSEMICARBAZIDE NITRATE @MOLECULE DITYAG10 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -14.3932 -3.9139 14.6087 CL 1 UNCH -0.1770 2 O1 -8.1243 -5.5747 13.0330 O.2 1 UNCH -0.5700 3 C1 -9.9497 -4.3810 13.9174 C.2 1 UNCH 0.0862 4 C2 -10.4460 -3.2591 14.5944 C.2 1 UNCH -0.1500 5 C3 -11.8224 -3.1178 14.8067 C.2 1 UNCH -0.1500 6 C4 -12.7036 -4.0939 14.3442 C.2 1 UNCH 0.1770 7 C5 -12.2225 -5.2127 13.6695 C.2 1 UNCH -0.1500 8 C6 -10.8484 -5.3555 13.4565 C.2 1 UNCH -0.1500 9 C7 -8.4895 -4.5838 13.6624 C.2 1 UNCH 0.4228 10 C8 -7.5050 -3.5552 14.1888 C.3 1 UNCH 0.0610 11 C9 -6.0472 -3.8917 13.8934 C.3 1 UNCH 0.0000 12 C10 -5.4082 -5.0569 14.6974 C.3 1 UNCH 0.0000 13 C11 -4.1094 -4.2261 14.7283 C.3 1 UNCH 0.0000 14 C12 -4.9920 -2.9721 14.5645 C.3 1 UNCH 0.0000 15 H2 -9.7886 -2.4788 14.9663 H 1 UNCH 0.1500 16 H3 -12.1999 -2.2442 15.3328 H 1 UNCH 0.1500 17 H5 -12.9057 -5.9763 13.3065 H 1 UNCH 0.1500 18 H6 -10.4816 -6.2341 12.9273 H 1 UNCH 0.1500 19 H81 -7.7412 -2.5921 13.7216 H 1 UNCH 0.0000 20 H82 -7.6485 -3.4655 15.2719 H 1 UNCH 0.0000 21 H9 -5.8694 -3.9848 12.8117 H 1 UNCH 0.0000 22 H101 -5.8475 -5.2207 15.6885 H 1 UNCH 0.0000 23 H102 -5.3426 -6.0148 14.1751 H 1 UNCH 0.0000 24 H111 -3.5294 -4.2831 15.6526 H 1 UNCH 0.0000 25 H112 -3.4458 -4.4130 13.8763 H 1 UNCH 0.0000 26 H121 -5.3091 -2.5333 15.5179 H 1 UNCH 0.0000 27 H122 -4.5790 -2.1830 13.9309 H 1 UNCH 0.0000 @BOND 1 1 6 1 2 2 9 2 3 3 4 2 4 3 8 1 5 3 9 1 6 4 5 1 7 4 15 1 8 5 6 2 9 5 16 1 10 6 7 1 11 7 8 2 12 7 17 1 13 8 18 1 14 9 10 1 15 10 11 1 16 10 19 1 17 10 20 1 18 11 12 1 19 11 14 1 20 11 21 1 21 12 13 1 22 12 22 1 23 12 23 1 24 13 14 1 25 13 24 1 26 13 25 1 27 14 26 1 28 14 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-(4-CHLOROPHENYL)-2-CYCLOBUTYLETHANONE ALPHA-CYCLOBUTYL-4- @MOLECULE DIVJUN 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 C2 -7.9141 -4.4740 14.9704 C.2 1 DIVJ 0.6010 2 C3 -9.0470 -4.1224 14.0799 C.2 1 DIVJ 0.6988 3 C5 -7.7368 -4.6796 12.0254 C.3 1 DIVJ 0.4895 4 C6 -6.4535 -4.2255 12.7002 C.3 1 DIVJ 0.2300 5 C10 -11.4074 -3.3169 14.0913 C.3 1 DIVJ 0.4895 6 N4 -8.9345 -4.2095 12.7587 N.2 1 DIVJ -0.7939 7 N7 -8.1812 -4.3978 16.2494 N.2 1 DIVJ -0.5130 8 N9 -10.1486 -3.7225 14.7030 N.3 1 DIVJ -0.7939 9 O8 -7.0838 -4.7350 17.0542 O.3 1 DIVJ -0.3370 10 S1 -6.3281 -4.9608 14.3475 S.3 1 DIVJ -0.3710 11 H4 -9.7435 -3.9665 12.2017 H 1 DIVJ 0.4500 12 H8 -7.4221 -4.6544 17.9673 H 1 DIVJ 0.4000 13 H9 -10.0651 -3.7227 15.7247 H 1 DIVJ 0.4500 14 H31 -7.7953 -5.7699 11.9340 H 1 DIVJ 0.0000 15 H52 -7.7885 -4.2577 11.0161 H 1 DIVJ 0.0000 16 H61 -6.4315 -3.1349 12.7956 H 1 DIVJ 0.0000 17 H62 -5.5852 -4.5335 12.1103 H 1 DIVJ 0.0000 18 H101 -11.8220 -4.1509 13.5193 H 1 DIVJ 0.0000 19 H102 -11.2369 -2.4586 13.4363 H 1 DIVJ 0.0000 20 H103 -12.1104 -3.0350 14.8792 H 1 DIVJ 0.0000 @BOND 1 1 10 1 2 1 7 2 3 1 2 1 4 2 8 am 5 2 6 2 6 3 15 1 7 3 14 1 8 3 6 1 9 3 4 1 10 4 17 1 11 4 16 1 12 4 10 1 13 5 20 1 14 5 19 1 15 5 18 1 16 5 8 1 17 6 11 1 18 7 9 1 19 8 13 1 20 9 12 1 @SUBSTRUCTURE 1 DIVJ 1 @COMMENT COMMENT 5,6-DIHYDRO-3-DIMETHYLAMINO-2H-1,4-THIAZIN-2-ONE-OXIME HYDR @MOLECULE DIVTUX 25 27 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.9975 -3.8121 15.6587 O.3 1 UNCH -0.6800 2 O2 -6.8925 -4.4839 14.8502 O.3 1 UNCH -0.3404 3 C1 -7.8892 -5.2528 14.3039 C.2 1 UNCH 0.0825 4 C2 -7.4877 -6.1715 13.3328 C.2 1 UNCH -0.1500 5 C3 -8.4275 -7.0023 12.7261 C.2 1 UNCH -0.1500 6 C4 -9.7666 -6.9197 13.0988 C.2 1 UNCH -0.1500 7 C5 -10.1638 -6.0079 14.0795 C.2 1 UNCH -0.1500 8 C6 -9.2303 -5.1552 14.6904 C.2 1 UNCH -0.1435 9 C7 -9.6367 -4.2174 15.7951 C.3 1 UNCH 0.4235 10 C8 -8.7633 -2.9798 15.7940 C.3 1 UNCH 0.0000 11 C9 -8.7347 -2.0490 14.5523 C.3 1 UNCH 0.0000 12 C10 -7.2071 -1.9724 14.7150 C.3 1 UNCH 0.0000 13 C11 -7.2697 -3.2758 15.5476 C.3 1 UNCH 0.2579 14 H2 -6.4413 -6.2355 13.0480 H 1 UNCH 0.1500 15 H3 -8.1151 -7.7136 11.9665 H 1 UNCH 0.1500 16 H4 -10.5037 -7.5672 12.6313 H 1 UNCH 0.1500 17 H5 -11.2123 -5.9622 14.3676 H 1 UNCH 0.1500 18 H7 -9.5403 -4.7542 16.7466 H 1 UNCH 0.0000 19 H8 -8.9164 -2.4032 16.7189 H 1 UNCH 0.0000 20 H91 -9.2647 -1.0994 14.6679 H 1 UNCH 0.0000 21 H92 -9.0520 -2.5121 13.6116 H 1 UNCH 0.0000 22 H101 -6.8637 -1.1036 15.2880 H 1 UNCH 0.0000 23 H102 -6.6386 -2.0274 13.7825 H 1 UNCH 0.0000 24 H11 -6.6715 -3.2070 16.4645 H 1 UNCH 0.0000 25 H1 -11.2189 -3.2844 16.4437 H 1 UNCH 0.4000 @BOND 1 1 25 1 2 1 9 1 3 2 13 1 4 2 3 1 5 3 8 1 6 3 4 2 7 4 14 1 8 4 5 1 9 5 15 1 10 5 6 2 11 6 16 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 9 18 1 17 9 10 1 18 10 19 1 19 10 13 1 20 10 11 1 21 11 21 1 22 11 20 1 23 11 12 1 24 12 23 1 25 12 22 1 26 12 13 1 27 13 24 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-OXATRICYCLO(6.4.0.0-3,6-)DODECA-1(12),8,10-TRIEN-7-OL @MOLECULE DIVVEJ 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -9.3136 -4.7915 12.2891 O.2 1 DIVV -0.5700 2 C1 -9.8103 -4.7799 13.4005 C.2 1 DIVV 0.9730 3 C2 -7.8895 -3.7731 14.4950 C.2 1 DIVV 1.2000 4 N1 -11.0413 -5.2302 13.6988 N.3 1 DIVV -0.8000 5 N2 -9.1275 -4.2814 14.5108 N.3 1 DIVV -0.8597 6 N3 -7.3423 -3.3251 15.6330 N.3 1 DIVV -0.9667 7 N4 -7.1718 -3.6952 13.3742 N.2 1 DIVV -0.9667 8 H1 -11.5903 -5.6063 12.9331 H 1 DIVV 0.3700 9 H2 -11.4738 -5.2313 14.6093 H 1 DIVV 0.3700 10 H3 -9.6107 -4.3095 15.3902 H 1 DIVV 0.4500 11 H4 -7.8288 -3.3533 16.5192 H 1 DIVV 0.4500 12 H5 -6.4065 -2.9373 15.6394 H 1 DIVV 0.4500 13 H7 -7.5860 -4.0363 12.5026 H 1 DIVV 0.4500 14 H8 -6.2366 -3.3173 13.3315 H 1 DIVV 0.4500 @BOND 1 1 2 2 2 2 4 am 3 2 5 am 4 3 5 am 5 3 6 am 6 3 7 2 7 4 8 1 8 4 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 @SUBSTRUCTURE 1 DIVV 1 @COMMENT COMMENT 1-CARBAMOYLGUANIDINIUM PERCHLORATE @MOLECULE DIVWEK 34 36 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.2095 9.9708 -1.8032 O.3 1 UNCH -0.1534 2 C2 -0.3781 9.3435 -0.7369 C.2 1 UNCH 0.0911 3 C3 -1.6623 10.0117 -0.4420 C.2 1 UNCH 0.5412 4 C4 -1.7951 11.0925 -1.4567 C.2 1 UNCH -0.0140 5 C5 -0.6649 10.9981 -2.1825 C.2 1 UNCH 0.0911 6 C20 0.1072 8.3103 -0.0364 C.2 1 UNCH -0.1784 7 C21 1.3863 7.6305 -0.2800 C.2 1 UNCH 0.0284 8 C22 2.1273 7.1798 0.8211 C.2 1 UNCH -0.1500 9 C23 3.3351 6.5014 0.6387 C.2 1 UNCH -0.1500 10 C24 3.8094 6.2559 -0.6475 C.2 1 UNCH -0.1500 11 C25 3.0741 6.6833 -1.7507 C.2 1 UNCH -0.1500 12 C26 1.8659 7.3618 -1.5684 C.2 1 UNCH -0.1500 13 O30 -2.4407 9.7336 0.4492 O.2 1 UNCH -0.5700 14 C41 -2.9344 12.0066 -1.5328 C.2 1 UNCH 0.0284 15 C42 -3.3868 12.6624 -0.3789 C.2 1 UNCH -0.1500 16 C43 -4.4879 13.5209 -0.4301 C.2 1 UNCH -0.1500 17 C44 -5.1544 13.7292 -1.6347 C.2 1 UNCH -0.1500 18 C45 -4.7243 13.0751 -2.7865 C.2 1 UNCH -0.1500 19 C46 -3.6243 12.2145 -2.7349 C.2 1 UNCH -0.1500 20 C50 -0.2691 11.8857 -3.2940 C.2 1 UNCH 0.7056 21 O51 -0.8314 12.8898 -3.6861 O.2 1 UNCH -0.5700 22 O52 0.8604 11.4558 -3.8869 O.3 1 UNCH -0.6500 23 H52 1.0317 12.1207 -4.5859 H 1 UNCH 0.5000 24 H23 3.9035 6.1641 1.5016 H 1 UNCH 0.1500 25 H25 3.4375 6.4854 -2.7559 H 1 UNCH 0.1500 26 H42 -2.8907 12.5075 0.5776 H 1 UNCH 0.1500 27 H26 1.3050 7.6681 -2.4479 H 1 UNCH 0.1500 28 H20 -0.4674 7.9370 0.8101 H 1 UNCH 0.1500 29 H22 1.7749 7.3593 1.8347 H 1 UNCH 0.1500 30 H46 -3.3154 11.7131 -3.6492 H 1 UNCH 0.1500 31 H44 -6.0107 14.3973 -1.6752 H 1 UNCH 0.1500 32 H24 4.7484 5.7276 -0.7904 H 1 UNCH 0.1500 33 H45 -5.2442 13.2337 -3.7278 H 1 UNCH 0.1500 34 H43 -4.8263 14.0223 0.4730 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 6 2 5 3 4 1 6 3 13 2 7 4 5 2 8 4 14 1 9 5 20 1 10 6 7 1 11 6 28 1 12 7 8 1 13 7 12 2 14 8 9 2 15 8 29 1 16 9 10 1 17 9 24 1 18 10 11 2 19 10 32 1 20 11 12 1 21 11 25 1 22 12 27 1 23 14 15 2 24 14 19 1 25 15 16 1 26 15 26 1 27 16 17 2 28 16 34 1 29 17 18 1 30 17 31 1 31 18 19 2 32 18 33 1 33 19 30 1 34 20 21 2 35 20 22 1 36 22 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-BENZYLIDENE-4,5-DIHYDRO-4-OXO-3-PHENYLFURAN-2-CARBOXYLIC @MOLECULE DIWCOB 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.2263 -4.6997 14.9082 C.2 1 DIWC 1.2000 2 N1 -8.2200 -4.7776 15.8456 N.2 1 DIWC -0.7017 3 N2 -7.0188 -5.4241 15.5330 N.3 1 DIWC -0.5350 4 N3 -9.0666 -5.2932 13.6756 N.3 1 DIWC -0.7017 5 N4 -10.0797 -5.1980 12.7147 N.3 1 DIWC -0.5350 6 N5 -10.4002 -4.0458 15.2108 N.3 1 DIWC -0.7017 7 N6 -10.5566 -3.4250 16.4553 N.3 1 DIWC -0.5350 8 H2 -8.4355 -4.5796 16.8222 H 1 DIWC 0.4500 9 H3 -6.5599 -4.9423 14.7512 H 1 DIWC 0.3600 10 H4 -6.3796 -5.3693 16.3351 H 1 DIWC 0.3600 11 H5 -8.3305 -5.9876 13.5509 H 1 DIWC 0.4500 12 H6 -9.7849 -5.6768 11.8552 H 1 DIWC 0.3600 13 H7 -10.2336 -4.2128 12.4707 H 1 DIWC 0.3600 14 H8 -11.2247 -4.2149 14.6355 H 1 DIWC 0.4500 15 H9 -11.4774 -2.9723 16.5008 H 1 DIWC 0.3600 16 H10 -9.8536 -2.6847 16.5634 H 1 DIWC 0.3600 @BOND 1 1 6 am 2 1 4 am 3 1 2 2 4 2 8 1 5 2 3 1 6 3 10 1 7 3 9 1 8 4 11 1 9 4 5 1 10 5 13 1 11 5 12 1 12 6 14 1 13 6 7 1 14 7 16 1 15 7 15 1 @SUBSTRUCTURE 1 DIWC 1 @COMMENT COMMENT BIS(1,2,3-TRIAMINOGUANIDINIUM) BIS(5-AMINOTETRAZOLATE) MONO @MOLECULE DIXJEZ 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.4696 -2.7097 13.1281 N.2 1 DIXJ -0.6200 2 C2 -7.8443 -3.3838 12.1467 C.2 1 DIXJ 0.5210 3 N3 -7.5228 -4.6732 12.1813 N.2 1 DIXJ -0.1260 4 C4 -7.8662 -5.3257 13.3132 C.2 1 DIXJ 0.1564 5 C5 -8.5148 -4.7288 14.3823 C.2 1 DIXJ 0.2272 6 C6 -8.8446 -3.3444 14.2896 C.2 1 DIXJ 0.4100 7 N6 -9.5360 -2.6135 15.2511 N.3 1 DIXJ -0.8382 8 N7 -8.7083 -5.6750 15.3680 N.2 1 DIXJ -0.5653 9 C8 -8.2038 -6.7977 14.9086 C.2 1 DIXJ 0.0365 10 N9 -7.6769 -6.6363 13.6553 N.3 1 DIXJ 0.0332 11 C10 -9.4313 -1.1609 15.1630 C.3 1 DIXJ 0.3691 12 C11 -9.6722 -3.1781 16.5904 C.3 1 DIXJ 0.3691 13 H2 -7.5823 -2.8270 11.2518 H 1 DIXJ 0.1500 14 H3 -7.0519 -5.1191 11.3998 H 1 DIXJ 0.4570 15 H8 -8.1919 -7.7476 15.4322 H 1 DIXJ 0.1500 16 H9 -7.2393 -7.3720 13.1158 H 1 DIXJ 0.2700 17 H101 -8.4042 -0.8304 15.3543 H 1 DIXJ 0.0000 18 H102 -10.0832 -0.6790 15.9001 H 1 DIXJ 0.0000 19 H103 -9.7510 -0.7926 14.1817 H 1 DIXJ 0.0000 20 H111 -8.6932 -3.3730 17.0417 H 1 DIXJ 0.0000 21 H112 -10.2645 -4.0986 16.5726 H 1 DIXJ 0.0000 22 H113 -10.2081 -2.4869 17.2510 H 1 DIXJ 0.0000 @BOND 1 1 6 2 2 1 2 am 3 2 13 1 4 2 3 2 5 3 14 1 6 3 4 1 7 4 10 1 8 4 5 2 9 5 8 1 10 5 6 1 11 6 7 am 12 7 12 1 13 7 11 1 14 8 9 2 15 9 15 1 16 9 10 am 17 10 16 1 18 11 19 1 19 11 18 1 20 11 17 1 21 12 22 1 22 12 21 1 23 12 20 1 @SUBSTRUCTURE 1 DIXJ 1 @COMMENT COMMENT N-6-,N-6--DIMETHYL-ADENINIUM PICRATE @MOLECULE DIYDIY 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.9199 3.5166 -0.3953 C.2 1 UNCH 0.0825 2 C2 2.6062 4.7423 -0.3797 C.2 1 UNCH 0.0862 3 C3 2.5031 5.6332 -1.4570 C.2 1 UNCH -0.1500 4 C4 1.7145 5.3077 -2.5578 C.2 1 UNCH -0.1500 5 C5 1.0305 4.0951 -2.5825 C.2 1 UNCH -0.1500 6 C6 1.1312 3.2033 -1.5086 C.2 1 UNCH -0.1500 7 O7 2.0762 2.7068 0.6970 O.3 1 UNCH -0.3625 8 C8 1.3911 1.4587 0.7058 C.3 1 UNCH 0.3410 9 C9 1.6935 0.7172 1.9942 C.2 1 UNCH 0.6590 10 O10 2.4035 1.0777 2.9179 O.2 1 UNCH -0.5700 11 O11 1.0643 -0.4776 2.0509 O.3 1 UNCH -0.6500 12 C21 3.4531 5.1201 0.7743 C.2 1 UNCH 0.4238 13 O21 4.0609 6.1852 0.8087 O.2 1 UNCH -0.5700 14 H3 3.0378 6.5812 -1.4378 H 1 UNCH 0.1500 15 H4 1.6349 5.9992 -3.3932 H 1 UNCH 0.1500 16 H5 0.4144 3.8406 -3.4423 H 1 UNCH 0.1500 17 H6 0.5774 2.2725 -1.5796 H 1 UNCH 0.1500 18 H81 0.3086 1.6236 0.6660 H 1 UNCH 0.0000 19 H82 1.7381 0.8334 -0.1243 H 1 UNCH 0.0000 20 H21 3.5204 4.4053 1.6107 H 1 UNCH 0.0600 21 H11 1.3405 -0.8453 2.9181 H 1 UNCH 0.5000 @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 12 1 6 3 4 1 7 3 14 1 8 4 5 2 9 4 15 1 10 5 6 1 11 5 16 1 12 6 17 1 13 7 8 1 14 8 9 1 15 8 18 1 16 8 19 1 17 9 10 2 18 9 11 1 19 11 21 1 20 12 13 2 21 12 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-FORMYL-PHENOXYACETIC ACID @MOLECULE DIYPOQ 34 35 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.8446 -7.1635 15.1968 N.3 1 DIYP -0.8197 2 C2 -7.6541 -7.9466 14.1063 C.2 1 DIYP 1.2000 3 N3 -7.7968 -7.4088 12.8969 N.2 1 DIYP -0.8597 4 C4 -8.1280 -6.0638 12.6920 C.2 1 DIYP 0.8986 5 N5 -8.7077 -3.8898 13.8018 N.3 1 DIYP -0.7590 6 C6 -8.3448 -3.0182 15.0321 C.3 1 DIYP 0.5030 7 C7 -8.7873 -3.7643 16.3309 C.3 1 DIYP 0.3691 8 N8 -8.3125 -5.1580 16.3192 N.3 1 DIYP -0.8691 9 C9 -8.3241 -5.2742 13.9313 C.2 1 DIYP 0.3704 10 C10 -8.1806 -5.8400 15.1439 C.2 1 DIYP 0.4030 11 N11 -7.3273 -9.2339 14.2439 N.3 1 DIYP -0.9667 12 O12 -8.2405 -5.5745 11.5832 O.2 1 DIYP -0.5700 13 C13 -9.0864 -1.6758 14.8097 C.3 1 DIYP 0.2800 14 O14 -10.4170 -2.0126 14.3773 O.3 1 DIYP -0.6800 15 C15 -9.0723 -0.7596 16.0466 C.3 1 DIYP 0.2800 16 O16 -7.7559 -0.7849 16.5850 O.3 1 DIYP -0.6800 17 C17 -9.4634 0.6731 15.7035 C.3 1 DIYP 0.0000 18 H1 -7.6954 -7.6096 16.0985 H 1 DIYP 0.4500 19 H3 -7.6574 -7.9708 12.0653 H 1 DIYP 0.4500 20 H51 -9.7349 -3.7776 13.6913 H 1 DIYP 0.4500 21 H52 -8.3174 -3.4680 12.9427 H 1 DIYP 0.4500 22 H6 -7.2556 -2.8919 15.0081 H 1 DIYP 0.0000 23 H71 -9.8803 -3.7721 16.4157 H 1 DIYP 0.0000 24 H72 -8.3851 -3.2676 17.2188 H 1 DIYP 0.0000 25 H8 -8.5148 -5.6907 17.1651 H 1 DIYP 0.4000 26 H111 -7.1770 -9.8434 13.4446 H 1 DIYP 0.4500 27 H112 -7.2091 -9.6762 15.1504 H 1 DIYP 0.4500 28 H13 -8.5988 -1.1665 13.9684 H 1 DIYP 0.0000 29 H14 -10.9190 -1.1781 14.2531 H 1 DIYP 0.4000 30 H15 -9.7655 -1.1372 16.8067 H 1 DIYP 0.0000 31 H16 -7.6797 -0.0662 17.2470 H 1 DIYP 0.4000 32 H171 -8.7655 1.1062 14.9785 H 1 DIYP 0.0000 33 H172 -10.4762 0.7299 15.2951 H 1 DIYP 0.0000 34 H173 -9.4176 1.3053 16.5969 H 1 DIYP 0.0000 @BOND 1 1 18 1 2 1 10 1 3 1 2 am 4 2 11 am 5 2 3 2 6 3 19 1 7 3 4 am 8 4 12 2 9 4 9 1 10 5 21 1 11 5 20 1 12 5 9 1 13 5 6 1 14 6 22 1 15 6 13 1 16 6 7 1 17 7 24 1 18 7 23 1 19 7 8 1 20 8 25 1 21 8 10 1 22 9 10 2 23 11 27 1 24 11 26 1 25 13 28 1 26 13 15 1 27 13 14 1 28 14 29 1 29 15 30 1 30 15 17 1 31 15 16 1 32 16 31 1 33 17 34 1 34 17 33 1 35 17 32 1 @SUBSTRUCTURE 1 DIYP 1 @COMMENT COMMENT (6R,1'R,2'S)-6-(1',2'-DIHYDROXYPROPYL)-5,6,7,8-TETRAHYDROPT @MOLECULE DIYPUW 16 17 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.8839 -2.7465 14.3552 O.2 1 UNCH -0.5700 2 C1 -8.8840 -3.9764 14.3550 C.2 1 UNCH 0.6900 3 N1 -9.8939 -4.7752 14.9126 N.3 1 UNCH -0.3580 4 C2 -10.5498 -4.3680 16.1224 C.3 1 UNCH -0.0510 5 C3 -11.2672 -4.3678 14.8235 C.3 1 UNCH -0.0510 6 H21 -10.7095 -5.1805 16.8164 H 1 UNCH 0.1000 7 H22 -10.2156 -3.4276 16.5405 H 1 UNCH 0.1000 8 H31 -11.9396 -5.1801 14.5889 H 1 UNCH 0.1000 9 H32 -11.4428 -3.4272 14.3182 H 1 UNCH 0.1000 10 N1B -7.8742 -4.7751 13.7972 N.3 1 UNCH -0.3580 11 C2B -7.2182 -4.3677 12.5875 C.3 1 UNCH -0.0510 12 C3B -6.5009 -4.3679 13.8864 C.3 1 UNCH -0.0510 13 H21B -7.0587 -5.1800 11.8933 H 1 UNCH 0.1000 14 H22B -7.5524 -3.4271 12.1697 H 1 UNCH 0.1000 15 H31B -5.8285 -5.1804 14.1208 H 1 UNCH 0.1000 16 H32B -6.3251 -3.4275 14.3919 H 1 UNCH 0.1000 @BOND 1 1 2 2 2 2 3 am 3 2 10 am 4 3 4 1 5 3 5 1 6 4 5 1 7 4 6 1 8 4 7 1 9 5 8 1 10 5 9 1 11 10 11 1 12 10 12 1 13 11 12 1 14 11 13 1 15 11 14 1 16 12 15 1 17 12 16 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,1-CARBONYL-BIS(AZIRIDINE) (AT -105 DEG.C) @MOLECULE DIZPUX 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -6.9947 -5.1897 11.8484 O.2 1 CHGB -0.5700 2 N1 -9.2277 -2.4442 13.0688 N.3 1 CHGB -0.9060 3 C1 -9.2052 -3.9309 12.8563 C.3 1 CHGB 0.6412 4 C2 -10.6571 -4.3502 13.1311 C.3 1 CHGB 0.0000 5 C3 -11.3323 -3.1686 13.8260 C.3 1 CHGB 0.0000 6 C4 -10.2249 -2.1761 14.1430 C.3 1 CHGB 0.5030 7 C5 -9.5700 -2.3317 15.5175 C.3 1 CHGB 0.0000 8 C6 -9.1903 -3.7469 15.9677 C.3 1 CHGB 0.1382 9 C7 -8.2035 -4.4993 15.1162 C.2 1 CHGB -0.2882 10 C8 -8.2042 -4.5953 13.7714 C.2 1 CHGB -0.1238 11 C9 -7.1479 -5.3864 13.0530 C.2 1 CHGB 0.4946 12 C10 -6.2856 -6.3678 13.8043 C.3 1 CHGB 0.0610 13 H11 -9.5162 -1.9905 12.1914 H 1 CHGB 0.4500 14 H12 -8.2868 -2.0853 13.2794 H 1 CHGB 0.4500 15 H1 -8.9805 -4.0708 11.7953 H 1 CHGB 0.0000 16 H21 -10.7276 -5.2623 13.7345 H 1 CHGB 0.0000 17 H22 -11.1745 -4.5649 12.1880 H 1 CHGB 0.0000 18 H31 -11.8999 -3.4740 14.7106 H 1 CHGB 0.0000 19 H32 -12.0484 -2.7102 13.1324 H 1 CHGB 0.0000 20 H4 -10.5617 -1.1419 14.0132 H 1 CHGB 0.0000 21 H51 -10.2673 -1.9309 16.2651 H 1 CHGB 0.0000 22 H52 -8.6794 -1.6910 15.5663 H 1 CHGB 0.0000 23 H61 -10.0859 -4.3643 16.1036 H 1 CHGB 0.0000 24 H62 -8.7490 -3.6539 16.9693 H 1 CHGB 0.0000 25 H7 -7.4444 -5.0205 15.7012 H 1 CHGB 0.1500 26 H101 -5.7723 -7.0157 13.0872 H 1 CHGB 0.0000 27 H102 -5.5373 -5.8325 14.3939 H 1 CHGB 0.0000 28 H103 -6.9004 -7.0059 14.4445 H 1 CHGB 0.0000 @BOND 1 1 11 2 2 2 3 1 3 2 6 1 4 2 13 1 5 2 14 1 6 3 4 1 7 3 10 1 8 3 15 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 18 1 14 5 19 1 15 6 7 1 16 6 20 1 17 7 8 1 18 7 21 1 19 7 22 1 20 8 9 1 21 8 23 1 22 8 24 1 23 9 10 2 24 9 25 1 25 10 11 1 26 11 12 1 27 12 26 1 28 12 27 1 29 12 28 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT (1R)-2-ACETYL-9-AZABICYCLO(4.2.1)NON-2-ENE HYDROCHLORIDE (C @MOLECULE DMEOXA01 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.5013 -3.6302 14.6547 C.2 1 UNCH 0.7200 2 C2 -7.8533 -2.6225 16.6555 C.3 1 UNCH 0.2800 3 O1 -7.9610 -2.7678 13.9836 O.2 1 UNCH -0.5700 4 O2 -8.5340 -3.6947 16.0057 O.3 1 UNCH -0.4300 5 H1 -7.9401 -2.7702 17.7355 H 1 UNCH 0.0000 6 H2 -8.3146 -1.6635 16.3992 H 1 UNCH 0.0000 7 H3 -6.7914 -2.6249 16.3901 H 1 UNCH 0.0000 8 C1B -9.2667 -4.8372 14.0553 C.2 1 UNCH 0.7200 9 O1B -9.8070 -5.6996 14.7264 O.2 1 UNCH -0.5700 10 O2B -9.2340 -4.7727 12.7043 O.3 1 UNCH -0.4300 11 C2B -9.9147 -5.8449 12.0545 C.3 1 UNCH 0.2800 12 H1B -9.8279 -5.6972 10.9745 H 1 UNCH 0.0000 13 H2B -9.4534 -6.8039 12.3108 H 1 UNCH 0.0000 14 H3B -10.9766 -5.8425 12.3199 H 1 UNCH 0.0000 @BOND 1 1 3 2 2 1 4 1 3 1 8 1 4 2 4 1 5 2 5 1 6 2 6 1 7 2 7 1 8 8 9 2 9 8 10 1 10 10 11 1 11 11 12 1 12 11 13 1 13 11 14 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT DIMETHYL OXALATE @MOLECULE DOCCIH 16 16 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -6.9692 -7.2779 16.0763 S.2 1 DOCC -0.7500 2 S2 -5.3594 -4.7161 16.1552 S.3 1 DOCC -0.7500 3 C1 -6.7294 -5.6306 15.7499 C.2 1 DOCC 0.6790 4 C2 -7.8362 -4.9130 15.0334 C.2 1 DOCC -0.1790 5 C3 -8.8700 -4.2854 15.7494 C.2 1 DOCC -0.1500 6 C4 -7.8649 -4.8518 13.6295 C.2 1 DOCC -0.1500 7 H1 -8.8683 -4.3199 16.8356 H 1 DOCC 0.1500 8 H2 -7.0758 -5.3300 13.0553 H 1 DOCC 0.1500 9 C4B -9.9032 -3.6156 15.0805 C.2 1 DOCC -0.1500 10 C3B -8.8980 -4.1820 12.9607 C.2 1 DOCC -0.1500 11 C2B -9.9319 -3.5544 13.6767 C.2 1 DOCC -0.1790 12 H2B -10.6923 -3.1374 15.6548 H 1 DOCC 0.1500 13 H1B -8.8998 -4.1475 11.8745 H 1 DOCC 0.1500 14 C1B -11.0387 -2.8368 12.9601 C.2 1 DOCC 0.6790 15 S1B -10.7989 -1.1895 12.6337 S.2 1 DOCC -0.7500 16 S2B -12.4087 -3.7513 12.5549 S.3 1 DOCC -0.7500 @BOND 1 1 3 2 2 2 3 1 3 3 4 1 4 4 6 1 5 4 5 2 6 5 9 1 7 5 7 1 8 6 10 2 9 6 8 1 10 9 12 1 11 9 11 2 12 10 13 1 13 10 11 1 14 11 14 1 15 14 16 1 16 14 15 2 @SUBSTRUCTURE 1 DOCC 1 @COMMENT COMMENT DIPOTASSIUM TETRATHIOTEREPHTHALATE DIHYDRATE (AT -130 DEG.C @MOLECULE DOCFIK 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 S10 -9.3311 -5.0839 13.0024 S.3 1 UNCH 0.1400 2 N1 -10.3006 -4.2835 14.0865 N.2 1 UNCH -0.5200 3 C1 -11.5157 -3.9450 13.7722 C.2 1 UNCH 0.7440 4 CL1 -12.2533 -4.2739 12.2365 CL 1 UNCH -0.2090 5 S1 -11.7727 -2.8398 16.3069 S.3 1 UNCH 0.1807 6 N2 -13.2103 -2.1131 16.7562 N.2 1 UNCH -0.5095 7 C3 -14.0256 -2.2200 15.7046 C.2 1 UNCH 0.5350 8 N4 -13.5873 -2.8488 14.5428 N.2 1 UNCH -0.5653 9 C5 -12.3420 -3.2457 14.7389 C.2 1 UNCH 0.2931 10 C6 -15.3564 -1.6825 15.7801 C.1 1 UNCH 0.5381 11 N7 -16.4348 -1.2505 15.8325 N.1 1 UNCH -0.5571 12 N1_ -7.9957 -5.2043 13.9811 N.2 1 UNCH -0.5200 13 C1_ -6.9107 -5.7847 13.5617 C.2 1 UNCH 0.7440 14 CL1_ -6.7256 -6.4823 11.9838 CL 1 UNCH -0.2090 15 S1_ -5.7657 -5.2397 16.0323 S.3 1 UNCH 0.1807 16 N2_ -4.1931 -5.7155 16.3440 N.2 1 UNCH -0.5095 17 C3_ -3.7611 -6.3208 15.2354 C.2 1 UNCH 0.5350 18 N4_ -4.6012 -6.4388 14.1320 N.2 1 UNCH -0.5653 19 C5_ -5.7574 -5.8763 14.4379 C.2 1 UNCH 0.2931 20 C6_ -2.4251 -6.8487 15.1890 C.1 1 UNCH 0.5381 21 N7_ -1.3456 -7.2787 15.1428 N.1 1 UNCH -0.5571 @BOND 1 1 2 1 2 1 12 1 3 2 3 2 4 3 4 1 5 3 9 1 6 5 6 1 7 5 9 1 8 6 7 2 9 7 8 am 10 7 10 1 11 8 9 2 12 10 11 3 13 12 13 2 14 13 14 1 15 13 19 1 16 15 16 1 17 15 19 1 18 16 17 2 19 17 18 am 20 17 20 1 21 18 19 2 22 20 21 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-(5-(3-CYANO-1,2,4-THIADIAZOL-5-YL)-1,5-DICHLORO-2,4-DIAZA @MOLECULE DOCWUN 26 26 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -9.3800 -2.9899 15.5356 O.2 1 DOCW -0.5700 2 O2 -5.4872 -2.2628 15.1728 O.3 1 DOCW -0.3370 3 O3 -8.1167 -7.3530 14.6794 O.3 1 DOCW -0.3370 4 N1 -8.8464 -4.7463 14.1000 N.3 1 DOCW -0.2290 5 N2 -6.2632 -3.2309 14.5236 N.2 1 DOCW -0.5130 6 N3 -7.2538 -6.3260 15.0741 N.2 1 DOCW -0.5130 7 C1 -11.4152 -1.9211 13.9710 C.3 1 DOCW 0.1382 8 C2 -9.5598 -3.6038 14.4832 C.2 1 DOCW 0.6156 9 C3 -10.6786 -3.1621 13.5790 C.2 1 DOCW -0.1238 10 C4 -10.9736 -3.8901 12.4921 C.2 1 DOCW -0.1500 11 C5 -10.2186 -5.0667 12.1688 C.2 1 DOCW -0.1500 12 C6 -9.2015 -5.4448 12.9498 C.2 1 DOCW -0.0410 13 C7 -7.7161 -5.1298 14.8332 C.2 1 DOCW 0.5100 14 C8 -6.8752 -3.9926 15.3852 C.2 1 DOCW 0.3890 15 C9 -6.7738 -3.8960 16.8813 C.3 1 DOCW 0.0610 16 H1 -5.1145 -1.7564 14.4274 H 1 DOCW 0.4000 17 H2 -7.6444 -8.1514 14.9828 H 1 DOCW 0.4000 18 H3 -11.8889 -2.0474 14.9500 H 1 DOCW 0.0000 19 H4 -12.2025 -1.6715 13.2517 H 1 DOCW 0.0000 20 H5 -10.7303 -1.0683 14.0210 H 1 DOCW 0.0000 21 H6 -11.7786 -3.6052 11.8213 H 1 DOCW 0.1500 22 H7 -10.4675 -5.6171 11.2671 H 1 DOCW 0.1500 23 H8 -8.5915 -6.2990 12.6741 H 1 DOCW 0.1500 24 H9 -5.7940 -4.2619 17.1997 H 1 DOCW 0.0000 25 H10 -7.5512 -4.4985 17.3591 H 1 DOCW 0.0000 26 H11 -6.8966 -2.8583 17.2028 H 1 DOCW 0.0000 @BOND 1 1 8 2 2 2 16 1 3 2 5 1 4 3 17 1 5 3 6 1 6 4 13 am 7 4 12 1 8 4 8 am 9 5 14 2 10 6 13 2 11 7 20 1 12 7 19 1 13 7 18 1 14 7 9 1 15 8 9 1 16 9 10 2 17 10 21 1 18 10 11 1 19 11 22 1 20 11 12 2 21 12 23 1 22 13 14 1 23 14 15 1 24 15 26 1 25 15 25 1 26 15 24 1 @SUBSTRUCTURE 1 DOCW 1 @COMMENT COMMENT 1-(1,2-BIS(HYDROXYIMINO)PROPYL)-3-METHYL-2-PYRIDONE 2-AMINO @MOLECULE DODNOZ 31 30 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.7859 -4.1945 14.8973 N.3 1 UNCH -0.4140 2 S1 -7.6960 -4.5719 13.7013 S.1 1 UNCH 1.3328 3 O1 -6.8172 -3.4355 13.4959 O.2 1 UNCH -0.6500 4 O2 -7.1269 -5.8746 13.9801 O.2 1 UNCH -0.6500 5 C1 -8.6272 -4.6953 12.1703 C.3 1 UNCH 0.1052 6 C2 -9.5981 -3.5533 11.9578 C.3 1 UNCH 0.0000 7 S2 -8.1989 -3.2999 16.1802 S.1 1 UNCH 1.3328 8 O3 -9.1659 -3.2709 17.2600 O.2 1 UNCH -0.6500 9 O4 -6.8555 -3.7422 16.4917 O.2 1 UNCH -0.6500 10 C3 -8.1165 -1.6198 15.5591 C.3 1 UNCH 0.1052 11 C4 -9.4590 -1.1024 15.0844 C.3 1 UNCH 0.0000 12 S3 -9.9843 -5.2981 15.2404 S.1 1 UNCH 1.3328 13 O5 -11.1286 -4.5787 15.7636 O.2 1 UNCH -0.6500 14 O6 -10.2055 -6.1388 14.0801 O.2 1 UNCH -0.6500 15 C7 -9.2914 -6.3456 16.5319 C.3 1 UNCH 0.1052 16 C8 -10.2390 -7.4807 16.8754 C.3 1 UNCH 0.0000 17 H11 -9.1198 -5.6656 12.1095 H 1 UNCH 0.0000 18 H12 -7.8757 -4.6828 11.3718 H 1 UNCH 0.0000 19 H21 -10.0652 -3.6346 10.9714 H 1 UNCH 0.0000 20 H22 -10.3962 -3.5581 12.7049 H 1 UNCH 0.0000 21 H23 -9.0888 -2.5861 12.0120 H 1 UNCH 0.0000 22 H31 -7.3633 -1.5490 14.7757 H 1 UNCH 0.0000 23 H32 -7.7646 -1.0092 16.3983 H 1 UNCH 0.0000 24 H41 -9.8462 -1.6949 14.2525 H 1 UNCH 0.0000 25 H42 -9.3668 -0.0654 14.7475 H 1 UNCH 0.0000 26 H43 -10.2017 -1.1319 15.8878 H 1 UNCH 0.0000 27 H71 -9.1104 -5.7454 17.4239 H 1 UNCH 0.0000 28 H72 -8.3448 -6.7493 16.1653 H 1 UNCH 0.0000 29 H81 -11.2028 -7.0964 17.2243 H 1 UNCH 0.0000 30 H82 -9.8126 -8.1051 17.6665 H 1 UNCH 0.0000 31 H83 -10.4273 -8.1166 16.0047 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 7 1 3 1 12 1 4 2 3 2 5 2 4 2 6 2 5 1 7 5 6 1 8 5 17 1 9 5 18 1 10 6 19 1 11 6 20 1 12 6 21 1 13 7 8 2 14 7 9 2 15 7 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 24 1 20 11 25 1 21 11 26 1 22 12 13 2 23 12 14 2 24 12 15 1 25 15 16 1 26 15 27 1 27 15 28 1 28 16 29 1 29 16 30 1 30 16 31 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT TRIS(ETHYLSULFONYL)-AMINE @MOLECULE DODNUF 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.3253 -3.7397 15.1080 N.3 1 UNCH -0.6960 2 S1 -7.1081 -3.3333 14.0987 S.1 1 UNCH 1.3328 3 O11 -7.6245 -2.4271 13.0974 O.2 1 UNCH -0.6500 4 O12 -6.0207 -2.9160 14.9607 O.2 1 UNCH -0.6500 5 C11 -6.6163 -4.8626 13.3040 C.3 1 UNCH 0.1052 6 C12 -6.3471 -5.9830 14.2874 C.3 1 UNCH 0.0000 7 S2 -9.8298 -4.1751 14.6388 S.1 1 UNCH 1.3328 8 O21 -9.7285 -5.0167 13.4684 O.2 1 UNCH -0.6500 9 O22 -10.4676 -4.6674 15.8427 O.2 1 UNCH -0.6500 10 C21 -10.6059 -2.6210 14.1968 C.3 1 UNCH 0.1052 11 C22 -12.0830 -2.8097 13.9077 C.3 1 UNCH 0.0000 12 H1 -8.1121 -3.8029 16.0956 H 1 UNCH 0.4200 13 H111 -5.7052 -4.6315 12.7417 H 1 UNCH 0.0000 14 H112 -7.3869 -5.1414 12.5822 H 1 UNCH 0.0000 15 H121 -5.5831 -5.6952 15.0164 H 1 UNCH 0.0000 16 H122 -5.9937 -6.8733 13.7580 H 1 UNCH 0.0000 17 H123 -7.2507 -6.2577 14.8397 H 1 UNCH 0.0000 18 H211 -10.1063 -2.2260 13.3106 H 1 UNCH 0.0000 19 H212 -10.4692 -1.9332 15.0363 H 1 UNCH 0.0000 20 H221 -12.5411 -1.8556 13.6300 H 1 UNCH 0.0000 21 H222 -12.6108 -3.1989 14.7842 H 1 UNCH 0.0000 22 H223 -12.2355 -3.5157 13.0850 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 7 1 3 1 12 1 4 2 3 2 5 2 4 2 6 2 5 1 7 5 6 1 8 5 13 1 9 5 14 1 10 6 15 1 11 6 16 1 12 6 17 1 13 7 8 2 14 7 9 2 15 7 10 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 11 21 1 21 11 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT BIS(ETHYLSULFONYL)-AMINE @MOLECULE DOJPAT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.9056 -4.4764 14.3929 S.1 1 UNCH 1.0896 2 O1 -12.0201 -5.1197 15.0551 O.2 1 UNCH -0.6500 3 O2 -11.0866 -3.6160 13.2415 O.2 1 UNCH -0.6500 4 C1 -9.6809 -5.6996 13.9933 C.3 1 UNCH 0.1052 5 C2 -8.3348 -5.0341 14.2411 C.3 1 UNCH 0.0000 6 C3 -7.8353 -4.0969 13.1189 C.3 1 UNCH 0.1380 7 C4 -6.3488 -3.8222 13.1509 C.2 1 UNCH -0.2880 8 C5 -6.4785 -2.7578 13.9667 C.2 1 UNCH -0.2880 9 C6 -7.9829 -2.8850 14.0478 C.3 1 UNCH 0.1380 10 C7 -8.4849 -3.8019 15.1855 C.3 1 UNCH 0.0000 11 C8 -9.9361 -3.6042 15.5992 C.3 1 UNCH 0.1052 12 H11 -9.8144 -6.0373 12.9633 H 1 UNCH 0.0000 13 H12 -9.8270 -6.5395 14.6792 H 1 UNCH 0.0000 14 H2 -7.5835 -5.7647 14.5669 H 1 UNCH 0.0000 15 H3 -8.3665 -4.0633 12.1659 H 1 UNCH 0.0000 16 H4 -5.5006 -4.3076 12.6764 H 1 UNCH 0.1500 17 H5 -5.7750 -2.0544 14.4034 H 1 UNCH 0.1500 18 H6 -8.6103 -2.0624 13.6995 H 1 UNCH 0.0000 19 H7 -7.8206 -3.8179 16.0590 H 1 UNCH 0.0000 20 H81 -10.1273 -4.0742 16.5687 H 1 UNCH 0.0000 21 H82 -10.2386 -2.5554 15.6320 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 11 1 5 4 5 1 6 4 12 1 7 4 13 1 8 5 6 1 9 5 10 1 10 5 14 1 11 6 7 1 12 6 9 1 13 6 15 1 14 7 8 2 15 7 16 1 16 8 9 1 17 8 17 1 18 9 10 1 19 9 18 1 20 10 11 1 21 10 19 1 22 11 20 1 23 11 21 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 8-THIATRICYCLO(4.3.0.0-2,5-)NONADEC-3-ENE-8,8-DIOXIDE @MOLECULE DONFOB 28 27 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -6.0824 -2.2909 13.8721 S.1 1 CHGB 1.5680 2 S2 -11.5200 -6.2731 13.4146 S.1 1 CHGB 1.5680 3 S3 -6.2397 -3.0375 15.8205 S.3 1 CHGB -0.3480 4 S4 -10.9981 -5.3509 15.2394 S.3 1 CHGB -0.3480 5 N1 -7.1111 -5.5299 14.0289 N.3 1 CHGB -0.9590 6 O1 -5.7527 -3.5362 13.1780 O.2 1 CHGB -0.8167 7 O2 -7.4260 -1.7964 13.6306 O.2 1 CHGB -0.8167 8 O3 -5.0150 -1.3136 13.9747 O.3 1 CHGB -0.8167 9 O4 -10.4677 -5.7810 12.5325 O.2 1 CHGB -0.8167 10 O5 -11.4036 -7.6857 13.7559 O.2 1 CHGB -0.8167 11 O6 -12.8617 -5.7755 13.1638 O.3 1 CHGB -0.8167 12 C1 -7.4760 -6.0904 12.6753 C.3 1 CHGB 0.5030 13 C2 -6.3272 -6.4778 14.8559 C.3 1 CHGB 0.5030 14 C3 -8.3011 -4.8190 14.6905 C.3 1 CHGB 0.5030 15 C4 -9.2656 -5.8711 15.2972 C.3 1 CHGB 0.2300 16 C5 -7.8929 -3.7961 15.7986 C.3 1 CHGB 0.2300 17 H1 -6.5492 -6.4126 12.1914 H 1 CHGB 0.0000 18 H2 -8.1408 -6.9454 12.8096 H 1 CHGB 0.0000 19 H3 -7.9334 -5.2971 12.0795 H 1 CHGB 0.0000 20 H4 -6.9050 -7.3951 14.9945 H 1 CHGB 0.0000 21 H5 -5.3939 -6.6966 14.3297 H 1 CHGB 0.0000 22 H6 -6.1062 -6.0209 15.8219 H 1 CHGB 0.0000 23 H7 -8.7754 -4.2556 13.8788 H 1 CHGB 0.0000 24 H8 -9.0154 -6.0744 16.3442 H 1 CHGB 0.0000 25 H9 -9.1795 -6.8376 14.7948 H 1 CHGB 0.0000 26 H10 -8.6331 -2.9872 15.8112 H 1 CHGB 0.0000 27 H11 -7.9726 -4.2713 16.7826 H 1 CHGB 0.0000 28 H12 -6.4569 -4.7612 13.7428 H 1 CHGB 0.4500 @BOND 1 1 3 1 2 1 6 2 3 1 7 2 4 1 8 1 5 2 4 1 6 2 9 2 7 2 10 2 8 2 11 1 9 3 16 1 10 4 15 1 11 5 12 1 12 5 13 1 13 5 14 1 14 5 28 1 15 12 17 1 16 12 18 1 17 12 19 1 18 13 20 1 19 13 21 1 20 13 22 1 21 14 15 1 22 14 16 1 23 14 23 1 24 15 24 1 25 15 25 1 26 16 26 1 27 16 27 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT SODIUM N,N-DIMETHYLAMMONIUM-2-PROPANE-1,3-DITHIOSULFONATE M @MOLECULE DOSNOO 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.5380 -3.5722 14.6926 N.3 1 DOPD -0.6813 2 S2 -9.4863 -4.0361 15.9910 S.1 1 DOPD 1.3390 3 C3 -8.2312 -5.2937 15.9854 C.3 1 DOPD 0.0990 4 H31 -8.6086 -6.3012 16.1733 H 1 DOPD 0.0000 5 H32 -7.4043 -5.0637 16.6636 H 1 DOPD 0.0000 6 C4 -7.9839 -4.9389 14.5071 C.3 1 DOPD 0.3070 7 H41 -8.5623 -5.5441 13.7985 H 1 DOPD 0.0000 8 H42 -6.9324 -4.9455 14.2066 H 1 DOPD 0.0000 9 C5 -9.0196 -2.8489 13.6067 C.2 1 DOPD 0.8663 10 O6 -10.0824 -2.2501 13.5867 O.2 1 DOPD -0.5700 11 N7 -8.1637 -2.7861 12.5545 N.3 1 DOPD -0.8000 12 H71 -7.1834 -2.9339 12.7341 H 1 DOPD 0.3700 13 H72 -8.4114 -2.0958 11.8579 H 1 DOPD 0.3700 14 O8 -10.7484 -4.5942 15.5690 O.2 1 DOPD -0.6500 15 O9 -9.3098 -3.1340 17.1031 O.2 1 DOPD -0.6500 @BOND 1 1 2 1 2 1 6 1 3 1 9 am 4 2 3 1 5 2 14 2 6 2 15 2 7 3 4 1 8 3 5 1 9 3 6 1 10 6 7 1 11 6 8 1 12 9 10 2 13 9 11 am 14 11 12 1 15 11 13 1 @SUBSTRUCTURE 1 DOPD 1 @COMMENT COMMENT 2-CARBAMOYL-1,2-THIAZETIDINE-1,1-DIOXIDE @MOLECULE DOTNIJ 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.4404 -6.9646 12.4226 S.2 1 UNCH -0.3800 2 N1 -8.8865 -4.2357 12.6311 N.3 1 UNCH -0.2370 3 C1 -9.0185 -5.4276 11.9066 C.2 1 UNCH 0.3800 4 C2 -8.8854 -4.2349 14.0658 C.2 1 UNCH 0.1170 5 C3 -7.9930 -5.0472 14.7805 C.2 1 UNCH -0.1500 6 C4 -7.9924 -5.0454 16.1778 C.2 1 UNCH -0.1500 7 C5 -8.8832 -4.2333 16.8755 C.2 1 UNCH -0.1500 8 H1 -8.8413 -5.2705 10.8282 H 1 UNCH 0.0600 9 H3 -7.2710 -5.6733 14.2624 H 1 UNCH 0.1500 10 H4 -7.2934 -5.6769 16.7204 H 1 UNCH 0.1500 11 H5 -8.8823 -4.2327 17.9626 H 1 UNCH 0.1500 12 C1C -8.7557 -3.0445 11.9050 C.2 1 UNCH 0.3800 13 C3C -9.7767 -3.4218 14.7810 C.2 1 UNCH -0.1500 14 C4C -9.7751 -3.4219 16.1783 C.2 1 UNCH -0.1500 15 S1C -8.3330 -1.5070 12.4187 S.2 1 UNCH -0.3800 16 H1C -8.9346 -3.2029 10.8271 H 1 UNCH 0.0600 17 H3C -10.4995 -2.7961 14.2633 H 1 UNCH 0.1500 18 H4C -10.4733 -2.7898 16.7213 H 1 UNCH 0.1500 @BOND 1 1 3 2 2 2 3 1 3 2 4 1 4 2 12 1 5 3 8 1 6 4 5 2 7 4 13 1 8 5 6 1 9 5 9 1 10 6 7 2 11 6 10 1 12 7 11 1 13 7 14 1 14 12 15 2 15 12 16 1 16 13 14 2 17 13 17 1 18 14 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N,N-DITHIOFORMYLANILINE (AT -130 DEG.C) @MOLECULE DOTVEN 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.5760 -5.8117 14.3715 S.1 1 DOTV 1.6260 2 N2 -8.2023 -5.4386 13.5408 N.3 1 DOTV -0.7943 3 C3 -7.9735 -4.1475 13.0840 C.2 1 DOTV 0.7453 4 C4 -8.9809 -3.1077 13.4826 C.3 1 DOTV 0.1220 5 C5 -9.5936 -3.3512 14.8453 C.2 1 DOTV 0.4390 6 N6 -9.8845 -4.5283 15.3015 N.2 1 DOTV -0.6380 7 O11 -10.6181 -5.9248 13.3758 O.2 1 DOTV -0.6500 8 O12 -9.2301 -6.9378 15.2078 O.2 1 DOTV -0.6500 9 O7 -7.0216 -3.9083 12.3543 O.2 1 DOTV -0.5700 10 N8 -9.8845 -2.2593 15.6224 N.3 1 DOTV -0.8500 11 H1 -10.1108 -2.4699 16.5909 H 1 DOTV 0.4000 12 H3 -8.4907 -2.1284 13.4722 H 1 DOTV 0.0000 13 H4 -7.6329 -6.2128 13.2200 H 1 DOTV 0.4200 14 H5 -9.3722 -1.3943 15.4903 H 1 DOTV 0.4000 15 H2 -9.7849 -3.0977 12.7389 H 1 DOTV 0.0000 @BOND 1 1 8 2 2 1 7 2 3 1 6 1 4 1 2 1 5 2 13 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 15 1 10 4 12 1 11 4 5 1 12 5 10 am 13 5 6 2 14 10 14 1 15 10 11 1 @SUBSTRUCTURE 1 DOTV 1 @COMMENT COMMENT 5-AMINO-2H,4H-1,2,6-THIADIAZIN-3-ONE-1,1-DIOXIDE @MOLECULE DOTWOY 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 1.4544 1.5583 9.1804 CL 1 UNCH -0.2273 2 CL2 1.6262 2.7571 11.8467 CL 1 UNCH -0.2273 3 C1 0.4461 4.2033 9.6717 C.3 1 UNCH 0.0320 4 C2 1.3306 3.0459 10.1275 C.3 1 UNCH 0.4546 5 C3 1.9700 4.2643 9.5355 C.3 1 UNCH -0.2000 6 C4 -0.1693 5.0512 10.7303 C.2 1 UNCH 0.7200 7 C1_ -0.3653 4.1156 8.3763 C.2 1 UNCH -0.0320 8 C2_ -1.4060 3.1821 8.2236 C.2 1 UNCH -0.1500 9 C3_ -2.1644 3.1059 7.0479 C.2 1 UNCH -0.1500 10 C4_ -1.9069 3.9760 5.9926 C.2 1 UNCH 0.0825 11 C5_ -0.8926 4.9224 6.1300 C.2 1 UNCH -0.1500 12 C6_ -0.1369 4.9946 7.3045 C.2 1 UNCH -0.1500 13 C7_ -3.5965 3.0467 4.5930 C.3 1 UNCH 0.2800 14 C8_ -4.1689 3.2583 3.2029 C.3 1 UNCH 0.0000 15 O1 0.2078 6.1768 11.0132 O.2 1 UNCH -0.5700 16 O2 -1.2122 4.4697 11.3569 O.3 1 UNCH -0.6500 17 O4_ -2.5660 4.0120 4.7960 O.3 1 UNCH -0.3625 18 H2 -1.5084 5.1429 12.0048 H 1 UNCH 0.5000 19 H31 2.4162 4.1780 8.5515 H 1 UNCH 0.1000 20 H32 2.5139 4.9371 10.1899 H 1 UNCH 0.1000 21 H2_ -1.6373 2.4957 9.0376 H 1 UNCH 0.1500 22 H3_ -2.9478 2.3573 6.9961 H 1 UNCH 0.1500 23 H5_ -0.6889 5.6143 5.3159 H 1 UNCH 0.1500 24 H6_ 0.6374 5.7560 7.3793 H 1 UNCH 0.1500 25 H71 -3.1870 2.0321 4.6606 H 1 UNCH 0.0000 26 H72 -4.3942 3.1814 5.3325 H 1 UNCH 0.0000 27 H81 -4.9672 2.5400 2.9964 H 1 UNCH 0.0000 28 H82 -3.3879 3.1472 2.4434 H 1 UNCH 0.0000 29 H83 -4.5702 4.2721 3.1014 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 2 4 1 3 3 4 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 5 1 8 5 19 1 9 5 20 1 10 6 15 2 11 6 16 1 12 7 8 2 13 7 12 1 14 8 9 1 15 8 21 1 16 9 10 2 17 9 22 1 18 10 11 1 19 10 17 1 20 11 12 2 21 11 23 1 22 12 24 1 23 13 14 1 24 13 17 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 16 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (-)-2,2-DICHLORO-1-(4-ETHOXYPHENYL)-1-CYCLOPROPANE-CARBOXYL @MOLECULE DOWDEY 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.2513 -3.9545 12.4681 O.3 1 UNCH -0.3000 2 C1 -9.5337 -2.9463 12.9851 C.2 1 UNCH 0.6500 3 N1 -8.9537 -2.9481 14.1331 N.2 1 UNCH -0.6210 4 C2 -9.0474 -4.0782 14.9032 C.2 1 UNCH 0.2720 5 C3 -9.7301 -5.1620 14.4970 C.2 1 UNCH 0.0794 6 C4 -10.3790 -5.0900 13.1876 C.2 1 UNCH 0.7056 7 N2 -9.4937 -1.8815 12.1509 N.3 1 UNCH -0.8500 8 S1 -8.2515 -4.1053 16.4843 S.3 1 UNCH -0.3310 9 C5 -7.3052 -2.5665 16.4433 C.3 1 UNCH 0.2300 10 C6 -9.8717 -6.3640 15.2398 C.1 1 UNCH 0.4921 11 N3 -9.9836 -7.3436 15.8533 N.1 1 UNCH -0.5571 12 O2 -11.0323 -6.0296 12.7439 O.2 1 UNCH -0.5700 13 H1 -9.2429 -1.0075 12.5977 H 1 UNCH 0.4000 14 H2 -10.2515 -1.8143 11.4824 H 1 UNCH 0.4000 15 H3 -6.7300 -2.4777 17.3691 H 1 UNCH 0.0000 16 H4 -6.6046 -2.5633 15.6036 H 1 UNCH 0.0000 17 H5 -7.9710 -1.7020 16.3710 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 2 4 2 7 am 5 3 4 1 6 4 5 2 7 4 8 1 8 5 6 1 9 5 10 1 10 6 12 2 11 7 13 1 12 7 14 1 13 8 9 1 14 9 15 1 15 9 16 1 16 9 17 1 17 10 11 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-AMINO-4-METHYLTHIO-6-OXO-6H-1,3-OXAZINE-5-CARBONITRILE @MOLECULE DOXXAP 17 16 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.3630 -1.6799 13.8143 C.2 1 DOXX 0.9060 2 C2 -8.3821 -3.1672 14.2295 C.3 1 DOXX 0.3970 3 C3 -9.2878 -3.8215 13.1972 C.3 1 DOXX 0.0990 4 N1 -8.9667 -3.2975 15.6277 N.3 1 DOXX -0.8530 5 N2 -9.2937 -5.2604 13.4936 N.2 1 DOXX 0.7410 6 N3 -8.8512 -6.0191 12.5693 N.2 1 DOXX -0.2700 7 O1 -9.0397 -0.9886 14.6399 O.2 1 DOXX -0.9000 8 O2 -7.7173 -1.3891 12.7855 O.3 1 DOXX -0.9000 9 O3 -9.7207 -5.6179 14.6509 O.3 1 DOXX -0.6330 10 O4 -8.8940 -7.3550 13.0046 O.3 1 DOXX -0.3370 11 H1 -7.3789 -3.6031 14.2636 H 1 DOXX 0.0000 12 H2 -8.9306 -3.6701 12.1721 H 1 DOXX 0.0000 13 H3 -10.3244 -3.4701 13.2590 H 1 DOXX 0.0000 14 H4 -9.5668 -2.4462 15.7077 H 1 DOXX 0.4500 15 H5 -9.5059 -4.1688 15.7568 H 1 DOXX 0.4500 16 H6 -8.2476 -3.1790 16.3434 H 1 DOXX 0.4500 17 H7 -8.5836 -7.8441 12.2212 H 1 DOXX 0.4000 @BOND 1 1 8 1 2 1 7 2 3 1 2 1 4 2 11 1 5 2 4 1 6 2 3 1 7 3 13 1 8 3 12 1 9 3 5 1 10 4 16 1 11 4 15 1 12 4 14 1 13 5 9 1 14 5 6 2 15 6 10 1 16 10 17 1 @SUBSTRUCTURE 1 DOXX 1 @COMMENT COMMENT L-ALANOSINE (AT 138 DEG.K, ANTIVIRAL, ANTIMICROBIAL, ANTIBI @MOLECULE DOXZOF 17 18 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -11.3080 -2.5705 12.8477 O.3 1 DOXZ -0.3370 2 N1 -11.6141 -3.6821 13.6403 N.2 1 DOXZ -0.5130 3 C1 -10.5468 -4.1521 14.1792 C.2 1 DOXZ 0.3108 4 C2 -10.3125 -5.3429 15.1239 C.3 1 DOXZ 0.1610 5 C21 -8.8714 -4.8977 15.0309 C.2 1 DOXZ -0.1080 6 C3 -7.5813 -5.1373 15.4326 C.2 1 DOXZ -0.1500 7 C4 -6.5912 -4.2724 14.9440 C.2 1 DOXZ -0.1500 8 C5 -6.9133 -3.2020 14.0757 C.2 1 DOXZ -0.1500 9 C6 -8.2323 -2.9751 13.6788 C.2 1 DOXZ -0.1500 10 C61 -9.1562 -3.8482 14.1849 C.2 1 DOXZ 0.0862 11 H1 -12.1841 -2.3145 12.5041 H 1 DOXZ 0.4000 12 H2 -10.7988 -5.2408 16.0982 H 1 DOXZ 0.0000 13 H2_ -10.5583 -6.3142 14.6855 H 1 DOXZ 0.0000 14 H3 -7.3343 -5.9570 16.0975 H 1 DOXZ 0.1500 15 H4 -5.5539 -4.4251 15.2366 H 1 DOXZ 0.1500 16 H5 -6.1211 -2.5495 13.7148 H 1 DOXZ 0.1500 17 H6 -8.5105 -2.1659 13.0165 H 1 DOXZ 0.1500 @BOND 1 1 11 1 2 1 2 1 3 2 3 2 4 3 10 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 10 1 10 5 6 2 11 6 14 1 12 6 7 1 13 7 15 1 14 7 8 2 15 8 16 1 16 8 9 1 17 9 17 1 18 9 10 2 @SUBSTRUCTURE 1 DOXZ 1 @COMMENT COMMENT 2H-BENZOCYCLOBUTEN-1-ONE OXIME @MOLECULE DOZFON 20 19 1 0 0 SMALL USER_CHARGES @ATOM 1 F1 1.7772 -3.1159 3.3637 F 1 DOZF -0.3400 2 F2 1.8911 -3.9775 1.3355 F 1 DOZF -0.3400 3 O1 0.4038 -1.6630 0.4454 O.2 1 DOZF -0.5700 4 O2 4.0727 -2.6737 1.1658 O.3 1 DOZF -0.5200 5 O3 3.3481 -1.0670 2.4863 O.2 1 DOZF -0.5200 6 N1 0.4308 -0.9015 2.5921 N.3 1 DOZF -0.1830 7 N2 -0.3399 0.2227 2.1088 N.3 1 DOZF -0.7030 8 N3 3.2116 -2.1493 1.8815 N.2 1 DOZF 0.7998 9 C1 0.8505 -1.7912 1.5876 C.2 1 DOZF 0.5690 10 C2 1.8693 -2.8202 2.0368 C.3 1 DOZF 0.9812 11 C3 -1.6035 0.2824 2.9078 C.3 1 DOZF 0.5030 12 C4 0.5180 1.4509 2.1740 C.3 1 DOZF 0.5030 13 H2 -0.5793 0.0317 1.1096 H 1 DOZF 0.4500 14 H31 -2.2011 1.1122 2.5217 H 1 DOZF 0.0000 15 H32 -2.1414 -0.6600 2.7705 H 1 DOZF 0.0000 16 H33 -1.3516 0.4444 3.9598 H 1 DOZF 0.0000 17 H41 0.7979 1.6336 3.2154 H 1 DOZF 0.0000 18 H42 1.4006 1.2865 1.5497 H 1 DOZF 0.0000 19 H43 -0.0682 2.2846 1.7794 H 1 DOZF 0.0000 20 H1 0.9802 -0.7827 3.4517 H 1 DOZF 0.3700 @BOND 1 1 10 1 2 2 10 1 3 3 9 2 4 4 8 1 5 5 8 2 6 6 20 1 7 6 9 am 8 6 7 1 9 7 13 1 10 7 12 1 11 7 11 1 12 8 10 1 13 9 10 1 14 11 16 1 15 11 15 1 16 11 14 1 17 12 19 1 18 12 18 1 19 12 17 1 @SUBSTRUCTURE 1 DOZF 1 @COMMENT COMMENT 1-DIFLUORONITROACETYL-2,2-DIMETHYLHYDRAZINE @MOLECULE DOZNIP 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -9.2537 -3.7309 18.2863 O.3 1 DOZN -0.5200 2 O2 -10.6238 -5.3475 17.6690 O.2 1 DOZN -0.5200 3 O3 -7.0207 -3.7908 11.0881 O.3 1 DOZN -0.5200 4 O4 -8.1822 -5.6346 11.4348 O.2 1 DOZN -0.5200 5 N1 -9.6381 -4.6157 17.5140 N.2 1 DOZN 1.0440 6 N2 -8.8041 -5.0096 16.5452 N.3 1 DOZN -0.5000 7 N3 -9.1960 -2.8587 15.3794 N.2 1 DOZN -0.6500 8 N4 -9.2745 -2.5459 14.0549 N.2 1 DOZN -0.6500 9 N5 -8.8105 -4.6775 14.2226 N.3 1 DOZN -0.9667 10 N6 -8.9844 -3.6519 11.9887 N.3 1 DOZN -0.5000 11 N7 -7.9824 -4.4197 11.5462 N.2 1 DOZN 1.0440 12 C1 -8.9449 -4.1786 15.4598 C.2 1 DOZN 0.7293 13 C2 -8.9967 -3.6687 13.3637 C.2 1 DOZN 0.7293 14 H1 -8.9391 -2.6898 11.6984 H 1 DOZN 0.4000 15 H2 -8.9286 -5.9543 16.2262 H 1 DOZN 0.4000 @BOND 1 1 5 1 2 2 5 2 3 3 11 1 4 4 11 2 5 5 6 1 6 6 15 1 7 6 12 am 8 7 12 2 9 7 8 1 10 8 13 2 11 9 13 am 12 9 12 am 13 10 14 1 14 10 13 am 15 10 11 1 @SUBSTRUCTURE 1 DOZN 1 @COMMENT COMMENT POTASSIUM 3,5-DINITRAMINO-1,2,4-TRIAZOLATE @MOLECULE DUBNET 22 24 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.0655 -5.0607 12.1318 O.2 1 UNCH -0.5700 2 O2 -7.8453 -2.0336 15.4601 O.2 1 UNCH -0.5700 3 N1 -9.7494 -4.0248 13.3769 N.3 1 UNCH -0.3601 4 N2 -7.6932 -3.1408 13.4090 N.3 1 UNCH -0.4201 5 N3 -9.6791 -3.0593 14.4385 N.3 1 UNCH -0.3601 6 C1 -10.5603 -5.1368 13.9117 C.3 1 UNCH 0.4383 7 C2 -9.7681 -5.7783 15.0351 C.2 1 UNCH -0.2882 8 C3 -9.7023 -4.8745 16.0289 C.2 1 UNCH -0.2882 9 C4 -10.4518 -3.6447 15.5523 C.3 1 UNCH 0.4383 10 C5 -11.5675 -4.3489 14.7642 C.3 1 UNCH 0.0000 11 C6 -8.4599 -4.1526 12.8487 C.2 1 UNCH 0.6900 12 C7 -8.3493 -2.6318 14.5209 C.2 1 UNCH 0.6900 13 C8 -6.2649 -3.0782 13.2576 C.3 1 UNCH 0.3001 14 H1 -10.9596 -5.8042 13.1485 H 1 UNCH 0.0000 15 H2 -9.3019 -6.7507 15.0012 H 1 UNCH 0.1500 16 H3 -9.1720 -4.9655 16.9641 H 1 UNCH 0.1500 17 H4 -10.7501 -2.9250 16.3141 H 1 UNCH 0.0000 18 H51 -12.1716 -3.6523 14.1706 H 1 UNCH 0.0000 19 H52 -12.2253 -4.9762 15.3782 H 1 UNCH 0.0000 20 H81 -5.8089 -3.8290 13.9103 H 1 UNCH 0.0000 21 H82 -5.9912 -3.2935 12.2212 H 1 UNCH 0.0000 22 H83 -5.9035 -2.0877 13.5470 H 1 UNCH 0.0000 @BOND 1 1 11 2 2 2 12 2 3 3 5 1 4 3 6 1 5 3 11 am 6 4 11 am 7 4 12 am 8 4 13 1 9 5 9 1 10 5 12 am 11 6 7 1 12 6 10 1 13 6 14 1 14 7 8 2 15 7 15 1 16 8 9 1 17 8 16 1 18 9 10 1 19 9 17 1 20 10 18 1 21 10 19 1 22 13 20 1 23 13 21 1 24 13 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5,8-DIHYDRO-2-METHYL-5,8-METHANO-1H-(1,2,4)TRIAZOLO(1,2-A)P @MOLECULE DUDMUK 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -1.7951 0.5043 9.4126 N.3 1 DUDM -0.4870 2 N2 -1.9618 0.6279 8.0621 N.2 1 DUDM -0.5030 3 C3 -2.6764 1.6455 7.6787 C.2 1 DUDM 0.6000 4 N4 -3.2441 2.6040 8.4909 N.2 1 DUDM -0.2110 5 N5 -2.8806 2.6807 9.6875 N.2 1 DUDM -0.2460 6 C6 -1.8423 1.7515 10.1918 C.3 1 DUDM 0.5160 7 C7 -0.7003 -0.3731 9.8110 C.3 1 DUDM 0.5500 8 C8 -2.9421 1.8434 6.2123 C.3 1 DUDM 0.0610 9 C9 -2.1778 1.5192 11.6679 C.3 1 DUDM 0.0000 10 O10 0.5172 0.1118 9.2772 O.3 1 DUDM -0.6800 11 H71 -0.5969 -0.4978 10.8914 H 1 DUDM 0.0000 12 H72 -0.8685 -1.3761 9.4021 H 1 DUDM 0.0000 13 H81 -2.5494 2.8151 5.8995 H 1 DUDM 0.0000 14 H82 -2.4632 1.0569 5.6228 H 1 DUDM 0.0000 15 H83 -4.0206 1.8203 6.0318 H 1 DUDM 0.0000 16 H91 -1.3786 0.9944 12.1985 H 1 DUDM 0.0000 17 H92 -2.3305 2.4754 12.1820 H 1 DUDM 0.0000 18 H93 -3.1032 0.9421 11.7771 H 1 DUDM 0.0000 19 H10 0.2421 0.3862 8.3822 H 1 DUDM 0.4000 20 H1 -0.8817 2.2776 10.1208 H 1 DUDM 0.0000 @BOND 1 1 7 1 2 1 6 1 3 1 2 1 4 2 3 2 5 3 8 1 6 3 4 am 7 4 5 2 8 5 6 1 9 6 20 1 10 6 9 1 11 7 12 1 12 7 11 1 13 7 10 1 14 8 15 1 15 8 14 1 16 8 13 1 17 9 18 1 18 9 17 1 19 9 16 1 20 10 19 1 @SUBSTRUCTURE 1 DUDM 1 @COMMENT COMMENT 1-HYDROXYMETHYL-3,6-DIMETHYL-1,6-DIHYDRO-1,2,4,5-TETRAZINE @MOLECULE DUGMUN 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 1.9699 1.9209 9.7283 O.3 1 DUGM -0.3370 2 N1 0.7055 2.0083 9.1299 N.2 1 DUGM -0.5130 3 N2 0.7594 -0.8600 11.0566 N.1 1 DUGM -0.5571 4 C1 -0.0836 1.0204 9.4482 C.2 1 DUGM 0.4688 5 C2 0.4160 -0.0070 10.3437 C.1 1 DUGM 0.4521 6 C3 -1.4703 0.9123 8.9272 C.2 1 DUGM 0.0862 7 C4 -1.9479 1.9085 8.0619 C.2 1 DUGM -0.1500 8 C5 -3.2463 1.8405 7.5520 C.2 1 DUGM -0.1500 9 C6 -4.0776 0.7787 7.9014 C.2 1 DUGM -0.1500 10 C7 -3.6135 -0.2161 8.7600 C.2 1 DUGM -0.1500 11 C8 -2.3148 -0.1530 9.2733 C.2 1 DUGM -0.1500 12 H1 2.4248 2.7175 9.3941 H 1 DUGM 0.4000 13 H4 -1.3150 2.7466 7.7762 H 1 DUGM 0.1500 14 H5 -3.6080 2.6170 6.8820 H 1 DUGM 0.1500 15 H6 -5.0887 0.7261 7.5041 H 1 DUGM 0.1500 16 H7 -4.2646 -1.0444 9.0314 H 1 DUGM 0.1500 17 H8 -1.9920 -0.9497 9.9400 H 1 DUGM 0.1500 @BOND 1 1 2 1 2 1 12 1 3 2 4 2 4 3 5 3 5 4 5 1 6 4 6 1 7 6 7 2 8 6 11 1 9 7 8 1 10 7 13 1 11 8 9 2 12 8 14 1 13 9 10 1 14 9 15 1 15 10 11 2 16 10 16 1 17 11 17 1 @SUBSTRUCTURE 1 DUGM 1 @COMMENT COMMENT HYDROXY-IMINO-PHENYL-ACETONITRILE (AT -60 DEG.C) @MOLECULE DUGWIL01 19 18 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -0.8688 0.1869 9.8981 S.1 1 UNCH 1.3328 2 S2 -0.7420 1.3169 7.2350 S.1 1 UNCH 1.3328 3 O1 0.4486 -0.3400 9.6168 O.2 1 UNCH -0.6500 4 O2 -1.8035 -0.6103 10.6688 O.2 1 UNCH -0.6500 5 O3 -0.0179 2.4421 7.7859 O.2 1 UNCH -0.6500 6 O4 -1.6515 1.5288 6.1239 O.2 1 UNCH -0.6500 7 N1 -1.6202 0.5981 8.4628 N.3 1 UNCH -0.6317 8 C1 -0.6771 1.7428 10.7515 C.3 1 UNCH 0.1052 9 C2 0.4144 0.0640 6.7097 C.3 1 UNCH 0.1052 10 C3 -3.0145 1.0619 8.5635 C.3 1 UNCH 0.3557 11 H1 -0.3241 1.5193 11.7615 H 1 UNCH 0.0000 12 H2 0.0637 2.3599 10.2461 H 1 UNCH 0.0000 13 H3 -1.6435 2.2452 10.8112 H 1 UNCH 0.0000 14 H4 0.7817 0.3521 5.7212 H 1 UNCH 0.0000 15 H5 1.2590 0.0160 7.3946 H 1 UNCH 0.0000 16 H6 -0.1060 -0.8924 6.6357 H 1 UNCH 0.0000 17 H7 -3.5341 0.6246 9.4205 H 1 UNCH 0.0000 18 H8 -3.0581 2.1509 8.6610 H 1 UNCH 0.0000 19 H9 -3.5778 0.7484 7.6789 H 1 UNCH 0.0000 @BOND 1 1 3 2 2 1 4 2 3 1 7 1 4 1 8 1 5 2 5 2 6 2 6 2 7 2 7 1 8 2 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 8 13 1 13 9 14 1 14 9 15 1 15 9 16 1 16 10 17 1 17 10 18 1 18 10 19 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-METHYLDIMESYLAMINE (AT -95 DEG.C) @MOLECULE DUJHEV 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -2.0806 3.5126 8.7379 S.1 1 UNCH 1.3340 2 O1 -1.9680 4.2601 9.9759 O.2 1 UNCH -0.6500 3 O2 -2.8197 4.0734 7.6228 O.2 1 UNCH -0.6500 4 C1 -0.0778 1.8757 8.1429 C.2 1 UNCH -0.0410 5 C2 -0.5013 3.1405 8.1958 C.2 1 UNCH -0.1670 6 C3 -2.7687 1.9877 9.1080 C.2 1 UNCH -0.1670 7 C4 -2.0728 0.8588 8.9458 C.2 1 UNCH -0.0410 8 N1 -0.7712 0.7198 8.4857 N.3 1 UNCH -0.2780 9 C5 -0.1099 -0.5206 8.3448 C.2 1 UNCH 0.5690 10 C6 -0.8752 -1.7681 8.7208 C.3 1 UNCH 0.0610 11 O3 1.0493 -0.6260 7.9335 O.2 1 UNCH -0.5700 12 H1 0.9402 1.7097 7.7876 H 1 UNCH 0.1500 13 H2 0.1279 3.9680 7.9024 H 1 UNCH 0.1500 14 H3 -3.7845 1.9891 9.4756 H 1 UNCH 0.1500 15 H4 -2.5923 -0.0587 9.2066 H 1 UNCH 0.1500 16 H61 -1.7607 -1.8768 8.0891 H 1 UNCH 0.0000 17 H62 -0.2377 -2.6433 8.5595 H 1 UNCH 0.0000 18 H63 -1.1491 -1.7427 9.7787 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 3 2 3 1 5 1 4 1 6 1 5 4 5 2 6 4 8 1 7 4 12 1 8 5 13 1 9 6 7 2 10 6 14 1 11 7 8 1 12 7 15 1 13 8 9 am 14 9 10 1 15 9 11 2 16 10 16 1 17 10 17 1 18 10 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-ACETYL-1,4-DIHYDRO-4,4-DIOXO-4-THIA-PYRIDINE @MOLECULE DUJMEA 35 37 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8143 0.4830 7.9455 C.3 1 UNCH 0.7300 2 O1 -1.4151 -0.6340 7.1083 O.3 1 UNCH -0.5600 3 C2 0.0019 -0.8248 7.0189 C.3 1 UNCH 0.2800 4 C3 0.7737 0.4322 6.6028 C.3 1 UNCH 0.2700 5 N1 0.5249 1.5251 7.5508 N.3 1 UNCH -0.8100 6 C100 1.2961 2.7148 7.2100 C.3 1 UNCH 0.2700 7 C4 -0.9333 1.8023 7.5716 C.3 1 UNCH 0.5500 8 O2 -1.3162 2.3619 6.2940 O.3 1 UNCH -0.5600 9 C5 -2.7139 2.6321 6.2555 C.3 1 UNCH 0.2800 10 C6 -3.5131 1.3416 6.4247 C.3 1 UNCH 0.2700 11 N2 -3.2778 0.7418 7.7467 N.3 1 UNCH -0.8100 12 C200 -4.1017 -0.4580 7.8971 C.3 1 UNCH 0.2700 13 C7 -1.5796 0.1043 9.4047 C.2 1 UNCH -0.0400 14 C8 -1.4161 -1.1007 10.0689 C.2 1 UNCH -0.1500 15 O3 -1.5611 1.1247 10.3208 O.3 1 UNCH -0.2800 16 C9 -1.3613 0.5698 11.5420 C.2 1 UNCH -0.0100 17 C10 -1.2655 -0.7968 11.4420 C.2 1 UNCH -0.1500 18 H4 -1.1246 2.5757 8.3282 H 1 UNCH 0.0000 19 H8 -1.4134 -2.0770 9.6047 H 1 UNCH 0.1500 20 H9 -1.3160 1.2654 12.3681 H 1 UNCH 0.1500 21 H10 -1.1144 -1.4874 12.2592 H 1 UNCH 0.1500 22 H21 0.3863 -1.2149 7.9672 H 1 UNCH 0.0000 23 H22 0.1683 -1.6091 6.2725 H 1 UNCH 0.0000 24 H31 1.8429 0.1897 6.5846 H 1 UNCH 0.0000 25 H32 0.4839 0.7186 5.5839 H 1 UNCH 0.0000 26 H11 2.3684 2.5039 7.2901 H 1 UNCH 0.0000 27 H12 1.1011 3.0776 6.1947 H 1 UNCH 0.0000 28 H13 1.0844 3.5269 7.9143 H 1 UNCH 0.0000 29 H51 -2.9356 3.0759 5.2796 H 1 UNCH 0.0000 30 H52 -2.9715 3.3742 7.0208 H 1 UNCH 0.0000 31 H61 -3.2420 0.6365 5.6283 H 1 UNCH 0.0000 32 H62 -4.5768 1.5826 6.3119 H 1 UNCH 0.0000 33 H21_ -3.8537 -1.2399 7.1708 H 1 UNCH 0.0000 34 H22_ -5.1604 -0.2057 7.7632 H 1 UNCH 0.0000 35 H23_ -4.0272 -0.8802 8.9035 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 1 13 1 5 2 3 1 6 3 4 1 7 3 22 1 8 3 23 1 9 4 5 1 10 4 24 1 11 4 25 1 12 5 6 1 13 5 7 1 14 6 26 1 15 6 27 1 16 6 28 1 17 7 8 1 18 7 18 1 19 8 9 1 20 9 10 1 21 9 29 1 22 9 30 1 23 10 11 1 24 10 31 1 25 10 32 1 26 11 12 1 27 12 33 1 28 12 34 1 29 12 35 1 30 13 14 2 31 13 15 1 32 14 17 1 33 14 19 1 34 15 16 1 35 16 17 2 36 16 20 1 37 17 21 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 10-(2-FURYL)-4,8-DIMETHYL-4,8-DIAZA-1,5-DIOXADECALIN @MOLECULE DUKVAG 12 12 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -0.9421 1.4984 9.4371 S.3 1 DUKV -0.1330 2 N1 -1.9855 -0.4054 8.1713 N.2 1 DUKV -0.3970 3 N2 -2.3867 0.7023 7.4467 N.2 1 DUKV -0.2911 4 N3 -0.7314 -1.1153 10.0457 N.3 1 DUKV -0.7320 5 N4 -2.0663 3.0304 7.5500 N.3 1 DUKV -0.8840 6 C1 -1.2177 -0.1908 9.2410 C.2 1 DUKV 0.8250 7 C2 -1.8883 1.7837 8.0094 C.2 1 DUKV 0.4621 8 H1 -2.2547 -1.3507 7.9051 H 1 DUKV 0.4500 9 H31 -0.1597 -0.7971 10.8188 H 1 DUKV 0.4500 10 H32 -0.9189 -2.0941 9.8868 H 1 DUKV 0.4500 11 H41 -1.8690 3.8362 8.1356 H 1 DUKV 0.4000 12 H42 -2.7751 3.1997 6.8410 H 1 DUKV 0.4000 @BOND 1 1 7 1 2 1 6 1 3 2 8 1 4 2 6 2 5 2 3 1 6 3 7 2 7 4 10 1 8 4 9 1 9 4 6 am 10 5 12 1 11 5 11 1 12 5 7 am @SUBSTRUCTURE 1 DUKV 1 @COMMENT COMMENT 2,5-DIAMINO-3H-1,3,4-THIADIAZOLINIUM CHLORIDE MONOHYDRATE @MOLECULE DUKWUB 28 28 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.1781 0.5209 5.9445 S.1 1 DUKV 1.3785 2 O51 0.6545 -0.2137 10.2025 O.3 1 DUKV -0.6800 3 O1 1.6020 -1.4519 8.4761 O.3 1 DUKV -0.5600 4 O11 2.4844 1.8743 6.3503 O.2 1 DUKV -0.6500 5 O12 2.8932 0.3390 4.5072 O.3 1 DUKV -0.6837 6 O13 0.8220 0.0397 5.8226 O.2 1 DUKV -0.6500 7 O21 5.0742 -0.3738 9.1091 O.3 1 DUKV -0.6800 8 O31 4.4762 -1.8179 11.4701 O.3 1 DUKV -0.6800 9 N1 1.7148 -2.0348 12.2183 N.3 1 DUKV -0.9900 10 C1 2.7730 -0.6324 8.3308 C.3 1 DUKV 0.2800 11 C2 3.9024 -1.1853 9.2100 C.3 1 DUKV 0.2800 12 C3 3.4386 -1.2294 10.6684 C.3 1 DUKV 0.2800 13 C4 2.1446 -2.0493 10.7973 C.3 1 DUKV 0.2700 14 C5 1.0903 -1.5032 9.8015 C.3 1 DUKV 0.5600 15 C11 3.1825 -0.6349 6.8623 C.3 1 DUKV 0.1052 16 H11 1.3792 -1.0853 12.4192 H 1 DUKV 0.3600 17 H12 0.8814 -2.6178 12.3141 H 1 DUKV 0.3600 18 H112 4.2164 -0.3042 6.7237 H 1 DUKV 0.0000 19 H111 3.0419 -1.6189 6.4039 H 1 DUKV 0.0000 20 H1 2.5419 0.3954 8.6390 H 1 DUKV 0.0000 21 H4 2.3746 -3.0903 10.5365 H 1 DUKV 0.0000 22 H2 4.1810 -2.1964 8.8869 H 1 DUKV 0.0000 23 H3 3.3031 -0.2071 11.0448 H 1 DUKV 0.0000 24 H5 0.2191 -2.1677 9.8023 H 1 DUKV 0.0000 25 H21 5.6359 -0.6453 9.8652 H 1 DUKV 0.4000 26 H31 4.0256 -2.0527 12.3092 H 1 DUKV 0.4000 27 H51 -0.1183 -0.0232 9.6404 H 1 DUKV 0.4000 28 H120 3.2271 1.2182 4.2254 H 1 DUKV 0.5000 @BOND 1 1 4 2 2 1 5 1 3 1 6 2 4 1 15 1 5 2 14 1 6 2 27 1 7 3 10 1 8 3 14 1 9 5 28 1 10 7 11 1 11 7 25 1 12 8 12 1 13 8 26 1 14 9 13 1 15 9 16 1 16 9 17 1 17 10 11 1 18 10 15 1 19 10 20 1 20 11 12 1 21 11 22 1 22 12 13 1 23 12 23 1 24 13 14 1 25 13 21 1 26 14 24 1 27 15 18 1 28 15 19 1 @SUBSTRUCTURE 1 DUKV 1 @COMMENT COMMENT 2-AMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE-6-SULFONIC ACID @MOLECULE DULTIN 24 26 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 -2.7445 0.7339 5.6239 BR 1 DUKZ -0.2300 2 C1 -1.1172 1.0443 8.0047 C.3 1 DUKZ 0.2579 3 C2 -1.9940 0.0298 7.2896 C.3 1 DUKZ 0.2300 4 C3 -3.1199 -0.2319 8.2822 C.3 1 DUKZ 0.2700 5 N1 -3.3475 1.0463 8.9959 N.3 1 DUKZ -0.7496 6 C5 -3.5196 0.8413 10.4405 C.3 1 DUKZ 0.2700 7 C6 -2.1254 0.6207 11.0182 C.3 1 DUKZ 0.0000 8 C7 -1.2119 1.3649 10.0659 C.3 1 DUKZ 0.2579 9 C8 -2.0825 1.8278 8.8958 C.3 1 DUKZ 0.2096 10 C9 -0.0852 1.7899 7.1672 C.3 1 DUKZ 0.2800 11 O1 -0.4639 0.4592 9.1926 O.3 1 DUKZ -0.5158 12 O2 0.8449 2.4715 8.0144 O.3 1 DUKZ -0.6800 13 H2 -1.4550 -0.8823 7.0173 H 1 DUKZ 0.0000 14 H3 -2.8006 -1.0286 8.9665 H 1 DUKZ 0.0000 15 H31 -4.0473 -0.5735 7.8103 H 1 DUKZ 0.0000 16 H5 -4.2076 0.0234 10.6809 H 1 DUKZ 0.0000 17 H51 -3.9509 1.7553 10.8681 H 1 DUKZ 0.0000 18 H6 -1.8745 -0.4448 11.0628 H 1 DUKZ 0.0000 19 H61 -2.0615 1.0254 12.0334 H 1 DUKZ 0.0000 20 H7 -0.5545 2.1187 10.5090 H 1 DUKZ 0.0000 21 H8 -2.1838 2.9042 8.7450 H 1 DUKZ 0.0000 22 H9 0.4885 1.0981 6.5419 H 1 DUKZ 0.0000 23 H91 -0.5480 2.5410 6.5211 H 1 DUKZ 0.0000 24 H21 1.1777 1.7953 8.6365 H 1 DUKZ 0.4000 @BOND 1 1 3 1 2 2 3 1 3 2 9 1 4 2 10 1 5 2 11 1 6 3 4 1 7 3 13 1 8 4 5 1 9 4 14 1 10 4 15 1 11 5 6 1 12 5 9 1 13 6 7 1 14 6 16 1 15 6 17 1 16 7 8 1 17 7 18 1 18 7 19 1 19 8 9 1 20 8 11 1 21 8 20 1 22 9 21 1 23 10 12 1 24 10 22 1 25 10 23 1 26 12 24 1 @SUBSTRUCTURE 1 DUKZ 1 @COMMENT COMMENT 2ALPHA-BROMO-1BETA,7BETA-EPOXY-TRACHELANTHAMIDINE @MOLECULE DUMHIC 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 8.6734 9.3292 1.1883 O.3 1 DULY -0.5600 2 C2 9.3325 9.3127 -0.0804 C.3 1 DULY 0.2800 3 C3 10.1166 8.0330 -0.3387 C.3 1 DULY 0.2800 4 O3 9.2451 6.9526 -0.6780 O.3 1 DULY -0.4300 5 C34 9.8973 5.8342 -0.2785 C.2 1 DULY 0.6800 6 S1 9.4310 4.3188 -0.6879 S.2 1 DULY -0.3800 7 C4 10.8672 7.4863 0.8527 C.3 1 DULY 0.2800 8 O4 10.9674 6.0968 0.5120 O.3 1 DULY -0.4300 9 C5 10.1122 7.6527 2.1825 C.3 1 DULY 0.2800 10 O5 10.9420 7.3925 3.3304 O.3 1 DULY -0.5600 11 C51 11.3139 6.0295 3.4826 C.3 1 DULY 0.2800 12 C6 9.5741 9.0941 2.2729 C.3 1 DULY 0.5600 13 O6 10.6534 10.0345 2.2606 O.3 1 DULY -0.5600 14 C61 10.2445 11.3095 2.7392 C.3 1 DULY 0.2800 15 H21 8.5541 9.4347 -0.8411 H 1 DULY 0.0000 16 H22 9.9918 10.1855 -0.1464 H 1 DULY 0.0000 17 H3 10.7789 8.1789 -1.2015 H 1 DULY 0.0000 18 H4 11.8767 7.9059 0.9229 H 1 DULY 0.0000 19 H5 9.2567 6.9648 2.2193 H 1 DULY 0.0000 20 H511 12.0826 5.7575 2.7552 H 1 DULY 0.0000 21 H512 10.4458 5.3697 3.3925 H 1 DULY 0.0000 22 H513 11.7406 5.9049 4.4818 H 1 DULY 0.0000 23 H6 9.0178 9.1946 3.2132 H 1 DULY 0.0000 24 H611 9.9289 11.2430 3.7848 H 1 DULY 0.0000 25 H612 9.4350 11.7152 2.1251 H 1 DULY 0.0000 26 H613 11.0998 11.9878 2.6784 H 1 DULY 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 15 1 5 2 16 1 6 3 4 1 7 3 7 1 8 3 17 1 9 4 5 1 10 5 6 2 11 5 8 1 12 7 8 1 13 7 9 1 14 7 18 1 15 9 10 1 16 9 12 1 17 9 19 1 18 10 11 1 19 11 20 1 20 11 21 1 21 11 22 1 22 12 13 1 23 12 23 1 24 13 14 1 25 14 24 1 26 14 25 1 27 14 26 1 @SUBSTRUCTURE 1 DULY 1 @COMMENT COMMENT METHYL 2-O-METHYL-3,4-O-THIOCARBONYL-BETA-L-ARABINOSIDE @MOLECULE DUMPAC 30 30 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 3.8901 1.2914 3.4350 O.3 1 UNCH -0.5158 2 C2 3.5194 2.3018 2.4613 C.3 1 UNCH 0.2579 3 C3 3.4983 3.3905 3.5719 C.3 1 UNCH 0.0000 4 C4 4.3385 2.3351 4.3422 C.3 1 UNCH 0.2579 5 C5 4.1222 4.7450 3.1924 C.3 1 UNCH 0.2700 6 C6 2.0459 3.5336 4.1031 C.3 1 UNCH 0.2700 7 N7 5.4617 4.6334 2.5929 N.3 1 UNCH -0.5330 8 C8 6.5162 5.1033 3.4875 C.3 1 UNCH 0.2700 9 N9 5.5700 5.0317 1.2747 N.2 1 UNCH 1.0330 10 O10 4.5887 4.8150 0.5581 O.3 1 UNCH -0.5200 11 O11 6.6402 5.5325 0.9236 O.2 1 UNCH -0.5200 12 N12 1.8295 4.6049 5.1036 N.3 1 UNCH -0.5330 13 C13 0.4050 4.9564 5.1425 C.3 1 UNCH 0.2700 14 N14 2.3615 4.3164 6.3445 N.2 1 UNCH 1.0330 15 O15 1.5791 4.0459 7.2571 O.3 1 UNCH -0.5200 16 O16 3.5903 4.3841 6.4122 O.2 1 UNCH -0.5200 17 H21 4.2873 2.3731 1.6859 H 1 UNCH 0.0000 18 H22 2.5622 2.0719 1.9834 H 1 UNCH 0.0000 19 H41 4.0381 2.1087 5.3678 H 1 UNCH 0.0000 20 H42 5.4271 2.4355 4.3042 H 1 UNCH 0.0000 21 H51 3.4233 5.2855 2.5389 H 1 UNCH 0.0000 22 H52 4.1833 5.3850 4.0813 H 1 UNCH 0.0000 23 H61 1.6713 2.5741 4.4879 H 1 UNCH 0.0000 24 H62 1.4238 3.7665 3.2268 H 1 UNCH 0.0000 25 H81 6.5081 6.1950 3.5879 H 1 UNCH 0.0000 26 H82 6.4012 4.6728 4.4890 H 1 UNCH 0.0000 27 H83 7.5078 4.7889 3.1412 H 1 UNCH 0.0000 28 H131 -0.2321 4.1072 5.4179 H 1 UNCH 0.0000 29 H132 0.0757 5.3231 4.1631 H 1 UNCH 0.0000 30 H133 0.2210 5.7774 5.8463 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 2 17 1 5 2 18 1 6 3 4 1 7 3 5 1 8 3 6 1 9 4 19 1 10 4 20 1 11 5 7 1 12 5 21 1 13 5 22 1 14 6 12 1 15 6 23 1 16 6 24 1 17 7 8 1 18 7 9 1 19 8 25 1 20 8 26 1 21 8 27 1 22 9 10 1 23 9 11 2 24 12 13 1 25 12 14 1 26 13 28 1 27 13 29 1 28 13 30 1 29 14 15 1 30 14 16 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3,3-BIS(METHYL-NITRAMINO-METHYL)-OXETANE @MOLECULE DUPHEB 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.2061 3.1854 4.6184 S.3 1 UNCH -0.3310 2 CL1 0.8737 0.0065 1.4631 CL 1 UNCH -0.1770 3 C1 5.3168 2.4837 2.3679 C.2 1 UNCH 0.0544 4 C2 4.2462 2.1942 3.1347 C.2 1 UNCH 0.2010 5 C3 2.5663 0.3392 3.5895 C.2 1 UNCH 0.1000 6 C4 1.4285 -0.3192 3.0716 C.2 1 UNCH 0.1770 7 C5 0.7148 -1.2519 3.8306 C.2 1 UNCH -0.1500 8 C6 1.1198 -1.5437 5.1299 C.2 1 UNCH -0.1500 9 C7 2.2351 -0.9046 5.6634 C.2 1 UNCH -0.1500 10 C8 2.9479 0.0292 4.9018 C.2 1 UNCH -0.1500 11 C9 2.5035 3.7973 4.5404 C.3 1 UNCH 0.2300 12 N1 5.5477 1.8608 1.0912 N.2 1 UNCH 0.8356 13 N2 3.2282 1.3110 2.7953 N.3 1 UNCH -0.6000 14 O1 4.6783 1.1230 0.6075 O.3 1 UNCH -0.5200 15 O2 6.6265 2.1323 0.5503 O.2 1 UNCH -0.5200 16 H1 6.1116 3.1777 2.5974 H 1 UNCH 0.1500 17 H5 -0.1561 -1.7503 3.4132 H 1 UNCH 0.1500 18 H6 0.5690 -2.2686 5.7240 H 1 UNCH 0.1500 19 H7 2.5587 -1.1328 6.6766 H 1 UNCH 0.1500 20 H8 3.8238 0.4837 5.3540 H 1 UNCH 0.1500 21 H19 2.3586 4.5449 5.3250 H 1 UNCH 0.0000 22 H29 2.3078 4.2693 3.5735 H 1 UNCH 0.0000 23 H39 1.7861 2.9895 4.7030 H 1 UNCH 0.0000 24 H2 3.2595 0.9952 1.8166 H 1 UNCH 0.4000 @BOND 1 1 4 1 2 1 11 1 3 2 6 1 4 3 4 2 5 3 12 1 6 3 16 1 7 4 13 1 8 5 6 2 9 5 10 1 10 5 13 1 11 6 7 1 12 7 8 2 13 7 17 1 14 8 9 1 15 8 18 1 16 9 10 2 17 9 19 1 18 10 20 1 19 11 21 1 20 11 22 1 21 11 23 1 22 12 14 1 23 12 15 2 24 13 24 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-(O-CHLOROANILINO)-1-METHYLTHIO-2-NITROETHYLENE @MOLECULE DUPTAJ 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.4285 1.4570 3.6344 N.3 1 DUPT 0.3172 2 C2 0.4228 0.6678 3.1397 C.2 1 DUPT -0.3016 3 C3 -0.7215 0.9745 3.8469 C.2 1 DUPT -0.1500 4 C4 -0.3757 1.9514 4.8179 C.2 1 DUPT -0.1500 5 C5 0.9711 2.2169 4.6795 C.2 1 DUPT -0.3016 6 S6 3.0654 1.3206 3.1887 S.1 1 DUPT 1.2950 7 O7 3.6836 2.5792 3.5610 O.2 1 DUPT -0.6500 8 O8 3.0647 0.8308 1.8231 O.2 1 DUPT -0.6500 9 C9 3.6710 0.0444 4.2570 C.2 1 DUPT -0.0090 10 C10 3.6226 -1.2884 3.8373 C.2 1 DUPT -0.1500 11 C11 4.1037 -2.2897 4.6804 C.2 1 DUPT -0.1500 12 C12 4.6351 -1.9578 5.9279 C.2 1 DUPT -0.1500 13 C13 4.6932 -0.6241 6.3361 C.2 1 DUPT -0.1500 14 C14 4.2145 0.3839 5.4996 C.2 1 DUPT -0.1500 15 H2 0.5969 -0.0257 2.3267 H 1 DUPT 0.1500 16 H3 -1.6996 0.5370 3.6878 H 1 DUPT 0.1500 17 H4 -1.0384 2.4052 5.5448 H 1 DUPT 0.1500 18 H5 1.6276 2.8861 5.2211 H 1 DUPT 0.1500 19 H10 3.2206 -1.5554 2.8622 H 1 DUPT 0.1500 20 H11 4.0706 -3.3299 4.3644 H 1 DUPT 0.1500 21 H12 5.0124 -2.7411 6.5816 H 1 DUPT 0.1500 22 H13 5.1177 -0.3715 7.3051 H 1 DUPT 0.1500 23 H14 4.2743 1.4215 5.8213 H 1 DUPT 0.1500 @BOND 1 1 6 1 2 1 5 1 3 1 2 1 4 2 15 1 5 2 3 2 6 3 16 1 7 3 4 1 8 4 17 1 9 4 5 2 10 5 18 1 11 6 9 1 12 6 8 2 13 6 7 2 14 9 14 1 15 9 10 2 16 10 19 1 17 10 11 1 18 11 20 1 19 11 12 2 20 12 21 1 21 12 13 1 22 13 22 1 23 13 14 2 24 14 23 1 @SUBSTRUCTURE 1 DUPT 1 @COMMENT COMMENT 1-PHENYLSULFONYL-PYRROLE @MOLECULE DURDID 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.9443 -1.6286 8.4086 C.2 1 UNCH -0.1742 2 C2 5.1435 -2.4380 9.4491 C.2 1 UNCH -0.2882 3 C3 5.3426 -1.6309 10.6984 C.3 1 UNCH 0.2372 4 C4 4.6992 -1.8470 6.9710 C.3 1 UNCH 0.1382 5 C5 6.7397 -1.7870 11.2853 C.3 1 UNCH 0.0000 6 C6 4.2337 -1.8436 11.7211 C.3 1 UNCH 0.0000 7 N1 5.2185 -0.2492 10.1641 N.2 1 UNCH 0.5340 8 N2 4.9948 -0.2650 8.8763 N.2 1 UNCH 0.6690 9 O1 5.3182 0.8074 10.8745 O.3 1 UNCH -0.6330 10 O2 4.8515 0.7991 8.1902 O.3 1 UNCH -0.6330 11 H21 5.1608 -3.5190 9.4082 H 1 UNCH 0.1500 12 H41 4.6824 -2.9161 6.7354 H 1 UNCH 0.0000 13 H42 3.7351 -1.4242 6.6712 H 1 UNCH 0.0000 14 H43 5.4860 -1.3846 6.3667 H 1 UNCH 0.0000 15 H51 6.8929 -1.1143 12.1369 H 1 UNCH 0.0000 16 H52 7.5182 -1.5584 10.5475 H 1 UNCH 0.0000 17 H53 6.9044 -2.8118 11.6368 H 1 UNCH 0.0000 18 H61 4.3476 -1.1717 12.5796 H 1 UNCH 0.0000 19 H62 4.2423 -2.8719 12.0997 H 1 UNCH 0.0000 20 H63 3.2427 -1.6549 11.2911 H 1 UNCH 0.0000 @BOND 1 1 8 1 2 1 4 1 3 1 2 2 4 2 11 1 5 2 3 1 6 3 7 1 7 3 6 1 8 3 5 1 9 4 14 1 10 4 13 1 11 4 12 1 12 5 17 1 13 5 16 1 14 5 15 1 15 6 20 1 16 6 19 1 17 6 18 1 18 7 9 1 19 7 8 2 20 8 10 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3,5,5-TRIMETHYL-3-PYRAZOLINE N,N'-DIOXIDE @MOLECULE DUTHIJ 32 34 1 0 0 SMALL USER_CHARGES @ATOM 1 C2 6.5864 0.0659 12.8160 C.2 1 DUTH 0.0825 2 C3 6.5342 -1.1560 12.1462 C.2 1 DUTH -0.1500 3 C4 7.1955 -1.3084 10.9266 C.2 1 DUTH -0.1500 4 C5 7.9079 -0.2409 10.3795 C.2 1 DUTH -0.1500 5 C6 7.9693 0.9780 11.0557 C.2 1 DUTH -0.1500 6 C7 7.3213 1.1262 12.2800 C.2 1 DUTH 0.0825 7 C9 7.0531 2.2814 14.2684 C.3 1 DUTH 0.2800 8 C10 5.7434 1.4970 14.4637 C.3 1 DUTH 0.6650 9 C11 5.4797 1.4379 15.9522 C.2 1 DUTH 0.6038 10 C13 4.7045 2.0304 18.0266 C.3 1 DUTH 0.4895 11 C14 5.4171 0.6667 18.1095 C.3 1 DUTH 0.4895 12 C17 3.4945 1.4538 13.6148 C.3 1 DUTH 0.2800 13 O1 5.8911 0.1466 13.9936 O.3 1 DUTH -0.3625 14 O8 7.4451 2.3424 12.8947 O.3 1 DUTH -0.3625 15 O16 4.6639 2.2306 13.8478 O.3 1 DUTH -0.5600 16 N12 4.8264 2.3854 16.6063 N.3 1 DUTH -0.7939 17 N15 5.8492 0.4289 16.7244 N.2 1 DUTH -0.7939 18 H3 5.9702 -1.9891 12.5566 H 1 DUTH 0.1500 19 H4 7.1507 -2.2572 10.3960 H 1 DUTH 0.1500 20 H5 8.4172 -0.3584 9.4253 H 1 DUTH 0.1500 21 H6 8.5293 1.8066 10.6292 H 1 DUTH 0.1500 22 H91 6.9352 3.3155 14.6117 H 1 DUTH 0.0000 23 H92 7.8772 1.8320 14.8382 H 1 DUTH 0.0000 24 H12 4.4575 3.1864 16.0965 H 1 DUTH 0.4500 25 H131 5.1993 2.7896 18.6380 H 1 DUTH 0.0000 26 H132 3.6477 1.9571 18.2964 H 1 DUTH 0.0000 27 H141 6.2913 0.6999 18.7650 H 1 DUTH 0.0000 28 H142 4.7390 -0.1313 18.4233 H 1 DUTH 0.0000 29 H15 6.3199 -0.3779 16.3203 H 1 DUTH 0.4500 30 H171 3.1628 0.9551 14.5301 H 1 DUTH 0.0000 31 H172 3.6699 0.7193 12.8240 H 1 DUTH 0.0000 32 H173 2.7012 2.1282 13.2809 H 1 DUTH 0.0000 @BOND 1 1 13 1 2 1 6 1 3 1 2 2 4 2 18 1 5 2 3 1 6 3 19 1 7 3 4 2 8 4 20 1 9 4 5 1 10 5 21 1 11 5 6 2 12 6 14 1 13 7 23 1 14 7 22 1 15 7 14 1 16 7 8 1 17 8 15 1 18 8 13 1 19 8 9 1 20 9 17 2 21 9 16 am 22 10 26 1 23 10 25 1 24 10 16 1 25 10 11 1 26 11 28 1 27 11 27 1 28 11 17 1 29 12 32 1 30 12 31 1 31 12 30 1 32 12 15 1 33 16 24 1 34 17 29 1 @SUBSTRUCTURE 1 DUTH 1 @COMMENT COMMENT (+)-2-(2-(2-METHOXY-1,4-BENZODIOXAN))-2-IMIDAZOLINE HYDROBR @MOLECULE DUVHUX10 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.2400 0.9608 1.9737 S.3 1 UNCH -0.1010 2 S2 0.1507 -0.6942 2.4054 S.3 1 UNCH -0.1410 3 S3 1.0543 -3.4415 1.6502 S.2 1 UNCH -0.3800 4 N1 4.1420 2.7321 -2.2700 N.2 1 UNCH -0.6200 5 N2 3.8133 5.5472 -2.3071 N.2 1 UNCH -0.6200 6 C1 3.2817 3.3569 -1.4275 C.2 1 UNCH 0.3384 7 C2 3.1292 4.7418 -1.4560 C.2 1 UNCH 0.1600 8 C3 4.6661 4.9094 -3.1377 C.2 1 UNCH 0.1600 9 C4 4.8262 3.5348 -3.1191 C.2 1 UNCH 0.1600 10 C5 2.5141 2.5281 -0.4859 C.2 1 UNCH -0.1784 11 C6 2.6327 1.1899 -0.4021 C.2 1 UNCH -0.1500 12 C7 1.0836 -1.7851 1.3915 C.2 1 UNCH 0.5066 13 C8 1.8246 -1.0387 0.3198 C.2 1 UNCH -0.1238 14 C9 1.9126 0.2986 0.5029 C.2 1 UNCH 0.1010 15 C10 2.3490 -1.8231 -0.8492 C.3 1 UNCH 0.1382 16 H2 2.4455 5.2557 -0.7888 H 1 UNCH 0.1500 17 H3 5.2224 5.5369 -3.8247 H 1 UNCH 0.1500 18 H4 5.5149 3.0368 -3.7920 H 1 UNCH 0.1500 19 H5 1.8206 3.0707 0.1489 H 1 UNCH 0.1500 20 H6 3.3412 0.7095 -1.0753 H 1 UNCH 0.1500 21 H101 2.6327 -1.1950 -1.6975 H 1 UNCH 0.0000 22 H102 1.5845 -2.5077 -1.2323 H 1 UNCH 0.0000 23 H103 3.2284 -2.4055 -0.5560 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 12 1 4 3 12 2 5 4 6 2 6 4 9 1 7 5 7 2 8 5 8 1 9 6 7 1 10 6 10 1 11 7 16 1 12 8 9 2 13 8 17 1 14 9 18 1 15 10 11 2 16 10 19 1 17 11 14 1 18 11 20 1 19 12 13 1 20 13 14 2 21 13 15 1 22 15 21 1 23 15 22 1 24 15 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4-METHYL-5-(2-(2-PYRAZINYL)VINYL)-3H-1,2-DITHIOLE-3-THIONE @MOLECULE DUVXIB 17 18 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.8266 1.4406 7.8138 N.3 1 DUVX -0.4900 2 C2 3.0248 1.8898 9.1065 C.2 1 DUVX 0.6900 3 N3 2.5268 1.1035 10.1391 N.3 1 DUVX -0.4231 4 C4 1.8684 -0.0710 9.8177 C.2 1 DUVX 0.3518 5 C5 1.6853 -0.4963 8.4948 C.2 1 DUVX 0.2028 6 C6 2.1862 0.2895 7.3940 C.2 1 DUVX 0.7160 7 N7 1.0196 -1.6596 8.4744 N.2 1 DUVX -0.7068 8 N8 0.8381 -1.8709 9.7922 N.3 1 DUVX 0.5660 9 N9 1.3231 -0.9554 10.6562 N.2 1 DUVX -0.7068 10 O2 3.6245 2.9500 9.2790 O.2 1 DUVX -0.5700 11 C3 2.6955 1.5086 11.5223 C.3 1 DUVX 0.3001 12 O6 2.0781 0.0057 6.2054 O.2 1 DUVX -0.5700 13 H1 3.1976 2.0294 7.0834 H 1 DUVX 0.3700 14 H13 3.2616 0.7379 12.0548 H 1 DUVX 0.0000 15 H23 3.2349 2.4562 11.6028 H 1 DUVX 0.0000 16 H33 1.7101 1.6271 11.9836 H 1 DUVX 0.0000 17 H8 0.3482 -2.6989 10.1260 H 1 DUVX 0.2700 @BOND 1 1 13 1 2 1 6 am 3 1 2 am 4 2 10 2 5 2 3 am 6 3 11 1 7 3 4 am 8 4 9 2 9 4 5 1 10 5 7 2 11 5 6 1 12 6 12 2 13 7 8 1 14 8 17 1 15 8 9 1 16 11 16 1 17 11 15 1 18 11 14 1 @SUBSTRUCTURE 1 DUVX 1 @COMMENT COMMENT 3-METHYL-8-AZAXANTHINE MONOHYDRATE (ANTIALLERGIC AGENT) @MOLECULE DUWGAD 22 22 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 5.9782 5.2218 1.6921 P 1 DUWG 0.6712 2 CL1 6.3596 3.1580 1.7211 CL 1 DUWG -0.2112 3 N1 7.4836 5.9917 1.5839 N.3 1 DUWG -0.6510 4 C11 7.7136 6.9166 0.4843 C.3 1 DUWG 0.2700 5 C2 8.0554 6.4519 2.8402 C.3 1 DUWG 0.2700 6 C3 7.4039 5.6075 3.9236 C.3 1 DUWG 0.5030 7 N4 5.9405 5.4542 3.5118 N.3 1 DUWG -0.8580 8 C41 5.1434 6.7368 3.7723 C.3 1 DUWG 0.5030 9 C42 5.2586 4.3329 4.2742 C.3 1 DUWG 0.5030 10 H111 8.7729 7.1924 0.4258 H 1 DUWG 0.0000 11 H112 7.1278 7.8366 0.5962 H 1 DUWG 0.0000 12 H113 7.4592 6.4628 -0.4810 H 1 DUWG 0.0000 13 H21 9.1435 6.3264 2.8566 H 1 DUWG 0.0000 14 H22 7.8411 7.5134 3.0175 H 1 DUWG 0.0000 15 H31 7.4412 6.0770 4.9123 H 1 DUWG 0.0000 16 H32 7.8521 4.6075 3.9796 H 1 DUWG 0.0000 17 H411 5.1931 6.9521 4.8447 H 1 DUWG 0.0000 18 H412 4.1016 6.5710 3.4762 H 1 DUWG 0.0000 19 H413 5.5709 7.5753 3.2140 H 1 DUWG 0.0000 20 H421 5.8956 3.4452 4.3000 H 1 DUWG 0.0000 21 H422 5.1149 4.6692 5.3069 H 1 DUWG 0.0000 22 H423 4.2858 4.1225 3.8184 H 1 DUWG 0.0000 @BOND 1 1 7 1 2 1 3 1 3 1 2 1 4 3 5 1 5 3 4 1 6 4 12 1 7 4 11 1 8 4 10 1 9 5 14 1 10 5 13 1 11 5 6 1 12 6 16 1 13 6 15 1 14 6 7 1 15 7 9 1 16 7 8 1 17 8 19 1 18 8 18 1 19 8 17 1 20 9 22 1 21 9 21 1 22 9 20 1 @SUBSTRUCTURE 1 DUWG 1 @COMMENT COMMENT 2-CHLORO-1,3,3-TRIMETHYL-1,3,2-DIAZAPHOSPHOLIDINIUM CHLORID @MOLECULE DUWKUB 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 9.5649 -2.8192 1.3687 CL 1 UNCH -0.2900 2 CL2 7.1066 -2.9116 -0.1980 CL 1 UNCH -0.2900 3 CL3 7.7382 -5.0424 1.7087 CL 1 UNCH -0.2900 4 O1 7.1290 1.9940 1.8462 O.3 1 UNCH 0.2418 5 C4 5.8950 0.2221 1.8437 C.2 1 UNCH 0.3718 6 O9 5.4380 -2.2295 3.9999 O.3 1 UNCH -0.2170 7 N6 7.6337 -1.2813 2.9215 N.3 1 UNCH -0.5330 8 N5 5.8828 1.5047 1.4903 N.2 1 UNCH -0.4097 9 N2 7.9178 1.0062 2.4159 N.2 1 UNCH -0.4097 10 C3 7.1619 -0.0954 2.4298 C.2 1 UNCH 0.3718 11 C7 7.0754 -2.4834 2.4786 C.2 1 UNCH 0.4390 12 N8 5.9527 -2.9892 2.9363 N.2 1 UNCH -0.5130 13 C11 7.8364 -3.2948 1.3762 C.3 1 UNCH 0.9310 14 N12 4.8551 -0.6180 1.6510 N.3 1 UNCH -0.8830 15 C10 4.4123 -2.9825 4.6405 C.3 1 UNCH 0.2800 16 H101 4.0129 -2.3884 5.4664 H 1 UNCH 0.0000 17 H102 4.8223 -3.9149 5.0403 H 1 UNCH 0.0000 18 H103 3.6040 -3.1963 3.9347 H 1 UNCH 0.0000 19 H122 4.7867 -1.4373 2.2598 H 1 UNCH 0.4000 20 H121 3.9515 -0.1908 1.4761 H 1 UNCH 0.4000 21 H6 8.6522 -1.2742 2.9280 H 1 UNCH 0.4000 @BOND 1 1 13 1 2 2 13 1 3 3 13 1 4 4 8 1 5 4 9 1 6 5 8 2 7 5 10 1 8 5 14 am 9 6 12 1 10 6 15 1 11 7 10 am 12 7 11 am 13 7 21 1 14 9 10 2 15 11 12 2 16 11 13 1 17 14 19 1 18 14 20 1 19 15 16 1 20 15 17 1 21 15 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-(4-AMINO-3-FURAZANYL)-2,2,2-TRICHLORO-N'-METHOXYACETAMIDI @MOLECULE DUWRIW 22 22 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0245 3.8068 10.6757 C.2 1 UNCH 0.2811 2 N1 -0.8465 3.5879 11.8348 N.2 1 UNCH 0.8356 3 O1 -0.3178 3.1930 12.8857 O.3 1 UNCH -0.5200 4 O2 -2.0612 3.7991 11.7011 O.2 1 UNCH -0.5200 5 C2 1.3060 3.4258 10.6918 C.2 1 UNCH -0.2882 6 C3 2.1820 3.6775 9.5166 C.3 1 UNCH 0.4182 7 O3 2.5629 2.4219 8.9693 O.3 1 UNCH -0.6800 8 C4 1.5184 4.5779 8.4529 C.3 1 UNCH 0.2800 9 O4 1.7607 5.9594 8.7816 O.3 1 UNCH -0.6800 10 C5 -0.0112 4.3804 8.3721 C.3 1 UNCH 0.2800 11 O5 -0.6712 4.3910 9.6539 O.3 1 UNCH -0.3567 12 C6 -0.4488 3.1329 7.5854 C.3 1 UNCH 0.2800 13 O6 0.1298 1.9342 8.1008 O.3 1 UNCH -0.6800 14 H2 1.7511 2.9395 11.5544 H 1 UNCH 0.1500 15 H3 3.1010 4.1576 9.8721 H 1 UNCH 0.0000 16 H30 1.7359 1.9766 8.6803 H 1 UNCH 0.4000 17 H4 1.9627 4.4059 7.4655 H 1 UNCH 0.0000 18 H40 2.7221 6.1098 8.7339 H 1 UNCH 0.4000 19 H5 -0.4327 5.2453 7.8435 H 1 UNCH 0.0000 20 H61 -1.5375 3.0244 7.6373 H 1 UNCH 0.0000 21 H62 -0.1500 3.2217 6.5362 H 1 UNCH 0.0000 22 H60 -0.3673 1.1941 7.7001 H 1 UNCH 0.4000 @BOND 1 1 2 1 2 1 5 2 3 1 11 1 4 2 3 1 5 2 4 2 6 5 6 1 7 5 14 1 8 6 7 1 9 6 8 1 10 6 15 1 11 7 16 1 12 8 9 1 13 8 10 1 14 8 17 1 15 9 18 1 16 10 11 1 17 10 12 1 18 10 19 1 19 12 13 1 20 12 20 1 21 12 21 1 22 13 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,2-DIDEOXY-1-NITRO-D-ARABINO-HEX-1-ENOPYRANOSE (AT 130 DEG @MOLECULE DUXTIZ 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2081 1.6900 4.5020 C.2 1 UNCH 0.6300 2 N1 2.9468 1.7013 3.3492 N.3 1 UNCH -0.3945 3 O1 2.2859 1.3914 2.1426 O.3 1 UNCH -0.4355 4 O2 1.0372 1.3426 4.5863 O.2 1 UNCH -0.5700 5 H1 3.8728 2.1204 3.2992 H 1 UNCH 0.3700 6 H2 1.3690 1.1983 2.4328 H 1 UNCH 0.4000 7 C1B 2.9785 2.1808 5.7331 C.2 1 UNCH 0.6300 8 N1B 2.2398 2.1694 6.8860 N.3 1 UNCH -0.3945 9 O2B 4.1495 2.5281 5.6488 O.2 1 UNCH -0.5700 10 O1B 2.9007 2.4794 8.0925 O.3 1 UNCH -0.4355 11 H1B 1.3138 1.7503 6.9360 H 1 UNCH 0.3700 12 H2B 3.8177 2.6725 7.8023 H 1 UNCH 0.4000 @BOND 1 1 2 am 2 1 4 2 3 1 7 1 4 2 3 1 5 2 5 1 6 3 6 1 7 7 8 am 8 7 9 2 9 8 10 1 10 8 11 1 11 10 12 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT OXALYLHYDROXAMIC ACID @MOLECULE DUXWUO 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 5.6196 2.4016 20.2015 S.3 1 UNCH -0.3710 2 C2 5.0060 3.8291 19.2508 C.3 1 UNCH 0.6736 3 N3 5.1648 3.4405 17.8514 N.3 1 UNCH -0.2981 4 N4 5.8554 2.2688 17.5984 N.2 1 UNCH -0.5120 5 C5 6.1637 1.6868 18.7144 C.2 1 UNCH 0.6870 6 C6 5.7637 5.0934 19.6155 C.2 1 UNCH -0.1435 7 C7 5.1348 6.0797 20.3941 C.2 1 UNCH -0.1500 8 C8 5.8135 7.2456 20.7545 C.2 1 UNCH -0.1500 9 C9 7.1306 7.4417 20.3464 C.2 1 UNCH -0.1500 10 C10 7.7713 6.4736 19.5772 C.2 1 UNCH -0.1500 11 C11 7.0949 5.3074 19.2141 C.2 1 UNCH -0.1500 12 C12 4.5228 4.1357 16.8401 C.2 1 UNCH 0.5690 13 C13 4.7783 3.6332 15.4419 C.3 1 UNCH 0.0610 14 O14 3.7724 5.0881 17.0498 O.2 1 UNCH -0.5700 15 S15 7.0556 0.1397 18.8486 S.2 1 UNCH 0.2105 16 O16 8.1665 0.3778 19.8313 O.2 1 UNCH -0.5000 17 C17 7.7784 0.1680 17.1942 C.3 1 UNCH 0.1935 18 H2 3.9343 3.9525 19.4453 H 1 UNCH 0.0000 19 H7 4.1051 5.9511 20.7223 H 1 UNCH 0.1500 20 H8 5.3127 8.0022 21.3533 H 1 UNCH 0.1500 21 H9 7.6577 8.3496 20.6278 H 1 UNCH 0.1500 22 H10 8.8000 6.6256 19.2605 H 1 UNCH 0.1500 23 H11 7.6198 4.5658 18.6156 H 1 UNCH 0.1500 24 H131 4.3274 2.6458 15.3121 H 1 UNCH 0.0000 25 H132 5.8530 3.5877 15.2448 H 1 UNCH 0.0000 26 H133 4.3284 4.3222 14.7210 H 1 UNCH 0.0000 27 H171 8.4588 -0.6823 17.1013 H 1 UNCH 0.0000 28 H172 6.9911 0.0732 16.4425 H 1 UNCH 0.0000 29 H173 8.3418 1.0921 17.0424 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 6 1 5 2 18 1 6 3 4 1 7 3 12 am 8 4 5 2 9 5 15 1 10 6 7 2 11 6 11 1 12 7 8 1 13 7 19 1 14 8 9 2 15 8 20 1 16 9 10 1 17 9 21 1 18 10 11 2 19 10 22 1 20 11 23 1 21 12 13 1 22 12 14 2 23 13 24 1 24 13 25 1 25 13 26 1 26 15 16 2 27 15 17 1 28 17 27 1 29 17 28 1 30 17 29 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (2S*)-3-ACETYL-5-((R*)-METHYLSULFINYL)-2-PHENYL-2,3-DIHYDRO @MOLECULE DUXXAV 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 9.5446 15.7067 4.1449 S.2 1 UNCH 0.2105 2 C2 10.7383 15.9551 5.4985 C.3 1 UNCH 0.6371 3 N3 10.0201 16.7526 6.4843 N.3 1 UNCH -0.2981 4 N4 8.8587 17.3761 6.0951 N.2 1 UNCH -0.5120 5 C5 8.5059 16.9726 4.9126 C.2 1 UNCH 0.6420 6 C6 11.9988 16.6153 4.9681 C.2 1 UNCH -0.1435 7 C7 13.1139 15.8176 4.6582 C.2 1 UNCH -0.1500 8 C8 14.2772 16.3875 4.1379 C.2 1 UNCH -0.1500 9 C9 14.3425 17.7604 3.9151 C.2 1 UNCH -0.1500 10 C10 13.2461 18.5658 4.2126 C.2 1 UNCH -0.1500 11 C11 12.0810 17.9994 4.7335 C.2 1 UNCH -0.1500 12 C12 10.4866 16.8418 7.7865 C.2 1 UNCH 0.5690 13 C13 9.6782 17.7149 8.7123 C.3 1 UNCH 0.0610 14 O14 11.4864 16.2431 8.1813 O.2 1 UNCH -0.5700 15 S15 7.0269 17.7044 4.1692 S.2 1 UNCH 0.2105 16 O16 7.3004 17.7260 2.6924 O.2 1 UNCH -0.5000 17 C17 5.9745 16.2730 4.5055 C.3 1 UNCH 0.1935 18 O18 8.8056 14.4186 4.3948 O.2 1 UNCH -0.5000 19 H2 10.9713 14.9804 5.9427 H 1 UNCH 0.0000 20 H11 11.2435 18.6571 4.9575 H 1 UNCH 0.1500 21 H10 13.2995 19.6381 4.0403 H 1 UNCH 0.1500 22 H9 15.2498 18.2033 3.5121 H 1 UNCH 0.1500 23 H8 15.1346 15.7592 3.9086 H 1 UNCH 0.1500 24 H7 13.0890 14.7417 4.8252 H 1 UNCH 0.1500 25 H131 9.6223 18.7333 8.3182 H 1 UNCH 0.0000 26 H132 8.6741 17.3006 8.8369 H 1 UNCH 0.0000 27 H133 10.1636 17.7519 9.6921 H 1 UNCH 0.0000 28 H171 4.9605 16.5068 4.1721 H 1 UNCH 0.0000 29 H172 6.3340 15.3990 3.9588 H 1 UNCH 0.0000 30 H173 5.9604 16.0692 5.5789 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 5 1 3 1 18 2 4 2 3 1 5 2 6 1 6 2 19 1 7 3 4 1 8 3 12 am 9 4 5 2 10 5 15 1 11 6 7 2 12 6 11 1 13 7 8 1 14 7 24 1 15 8 9 2 16 8 23 1 17 9 10 1 18 9 22 1 19 10 11 2 20 10 21 1 21 11 20 1 22 12 13 1 23 12 14 2 24 13 25 1 25 13 26 1 26 13 27 1 27 15 16 2 28 15 17 1 29 17 28 1 30 17 29 1 31 17 30 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (1R*,2S*)-3-ACETYL-5-((S*)-METHYLSULFINYL)-2-PHENYL-2,3-DIH @MOLECULE DUYNOA 38 40 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.8410 10.6773 2.1527 C.3 1 UNCH 0.5500 2 O2 1.6007 11.2104 0.8460 O.3 1 UNCH -0.5600 3 C3 2.4721 12.3166 0.5495 C.3 1 UNCH 0.5500 4 N4 3.9081 11.9512 0.6404 N.3 1 UNCH -0.5400 5 C5 4.1701 11.3260 1.9743 C.3 1 UNCH 0.5400 6 C6 3.9384 12.4367 3.0419 C.3 1 UNCH 0.0000 7 C7 2.4927 12.9531 2.9842 C.3 1 UNCH 0.0000 8 C8 1.5704 11.7553 3.2253 C.3 1 UNCH 0.0000 9 N9 3.2404 10.1853 2.2613 N.3 1 UNCH -0.5400 10 C10 2.2125 13.4586 1.5606 C.3 1 UNCH 0.0000 11 C11 0.8173 9.5495 2.3834 C.3 1 UNCH 0.0000 12 C31 2.0886 12.8330 -0.8469 C.3 1 UNCH 0.0000 13 N41 4.3273 11.0942 -0.4772 N.3 1 UNCH -0.7200 14 C51 5.6461 10.8892 2.1353 C.3 1 UNCH 0.0000 15 C71 2.2564 14.0526 4.0183 C.3 1 UNCH 0.0000 16 N91 3.4658 9.0451 1.3317 N.3 1 UNCH -0.7200 17 H411 5.3243 11.2292 -0.6563 H 1 UNCH 0.3600 18 H412 4.2527 10.1140 -0.1787 H 1 UNCH 0.3600 19 H911 3.2091 8.1731 1.8016 H 1 UNCH 0.3600 20 H912 2.8047 9.1277 0.5465 H 1 UNCH 0.3600 21 H61 4.6369 13.2696 2.8777 H 1 UNCH 0.0000 22 H62 4.1553 12.0463 4.0464 H 1 UNCH 0.0000 23 H81 1.7208 11.3452 4.2330 H 1 UNCH 0.0000 24 H82 0.5254 12.0892 3.1657 H 1 UNCH 0.0000 25 H101 2.8393 14.3306 1.3301 H 1 UNCH 0.0000 26 H102 1.1661 13.7865 1.4942 H 1 UNCH 0.0000 27 H111 0.9790 9.0456 3.3425 H 1 UNCH 0.0000 28 H112 0.8385 8.8005 1.5843 H 1 UNCH 0.0000 29 H113 -0.2036 9.9506 2.3770 H 1 UNCH 0.0000 30 H311 2.7286 13.6632 -1.1646 H 1 UNCH 0.0000 31 H312 1.0488 13.1816 -0.8556 H 1 UNCH 0.0000 32 H313 2.1390 12.0393 -1.6010 H 1 UNCH 0.0000 33 H711 2.9167 14.9087 3.8417 H 1 UNCH 0.0000 34 H712 2.4465 13.6877 5.0336 H 1 UNCH 0.0000 35 H713 1.2230 14.4146 3.9817 H 1 UNCH 0.0000 36 H511 6.3253 11.7332 1.9649 H 1 UNCH 0.0000 37 H512 5.9380 10.0934 1.4419 H 1 UNCH 0.0000 38 H513 5.8353 10.5167 3.1494 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 11 1 5 2 3 1 6 3 4 1 7 3 10 1 8 3 12 1 9 4 5 1 10 4 13 1 11 5 6 1 12 5 9 1 13 5 14 1 14 6 7 1 15 6 21 1 16 6 22 1 17 7 8 1 18 7 10 1 19 7 15 1 20 8 23 1 21 8 24 1 22 9 16 1 23 10 25 1 24 10 26 1 25 11 27 1 26 11 28 1 27 11 29 1 28 12 30 1 29 12 31 1 30 12 32 1 31 13 17 1 32 13 18 1 33 14 36 1 34 14 37 1 35 14 38 1 36 15 33 1 37 15 34 1 38 15 35 1 39 16 19 1 40 16 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4,9-DIAMINO-1,3,5,7-TETRAMETHYL-2,4,9-OXADIAZA-ADAMANTANE @MOLECULE DUYPES 47 48 1 0 0 SMALL USER_CHARGES @ATOM 1 O4 9.9586 -2.3766 -0.3618 O.3 1 DUYP -0.2147 2 O5 8.7303 1.3628 -2.0850 O.2 1 DUYP -0.5700 3 N1 12.1216 -2.9230 0.0257 N.2 1 DUYP -0.8334 4 N2 10.8227 -1.6093 1.6043 N.3 1 DUYP -0.8334 5 C2 12.0457 -3.6625 -1.2635 C.3 1 DUYP 0.4895 6 C3 13.3931 -3.0318 0.7502 C.3 1 DUYP 0.4895 7 C4 11.8507 -1.2806 2.5994 C.3 1 DUYP 0.4895 8 C5 9.4524 -1.1381 1.9466 C.3 1 DUYP 0.4895 9 C6 11.0181 -2.2923 0.4633 C.2 1 DUYP 0.8468 10 C7 9.6261 -1.3458 -1.2404 C.2 1 DUYP 0.0483 11 C8 10.3367 -0.2108 -1.3867 C.2 1 DUYP -0.1356 12 C9 9.8687 0.9306 -2.2169 C.2 1 DUYP 0.4694 13 C10 8.4202 -1.6654 -2.0267 C.2 1 DUYP 0.0284 14 C11 8.4978 -1.8251 -3.4185 C.2 1 DUYP -0.1500 15 C12 7.3608 -2.1607 -4.1566 C.2 1 DUYP -0.1500 16 C13 6.1400 -2.3460 -3.5117 C.2 1 DUYP -0.1500 17 C14 6.0530 -2.1959 -2.1293 C.2 1 DUYP -0.1500 18 C15 7.1884 -1.8599 -1.3885 C.2 1 DUYP -0.1500 19 C16 10.8494 1.5865 -3.1241 C.2 1 DUYP 0.0862 20 C17 10.5301 2.8512 -3.6358 C.2 1 DUYP -0.1500 21 C18 11.4137 3.5079 -4.4937 C.2 1 DUYP -0.1500 22 C19 12.6169 2.9027 -4.8509 C.2 1 DUYP -0.1500 23 C20 12.9371 1.6389 -4.3564 C.2 1 DUYP -0.1500 24 C21 12.0561 0.9776 -3.4963 C.2 1 DUYP -0.1500 25 H22 11.9635 -2.9466 -2.0861 H 1 DUYP 0.0000 26 H23 11.1862 -4.3399 -1.2535 H 1 DUYP 0.0000 27 H24 12.9439 -4.2660 -1.4226 H 1 DUYP 0.0000 28 H31 13.8713 -2.0516 0.8030 H 1 DUYP 0.0000 29 H32 14.0851 -3.7036 0.2329 H 1 DUYP 0.0000 30 H33 13.2213 -3.4509 1.7435 H 1 DUYP 0.0000 31 H41 12.1327 -2.1797 3.1513 H 1 DUYP 0.0000 32 H42 11.4700 -0.5465 3.3174 H 1 DUYP 0.0000 33 H43 12.7106 -0.8199 2.1100 H 1 DUYP 0.0000 34 H51 9.3586 -1.0124 3.0300 H 1 DUYP 0.0000 35 H52 9.2676 -0.1777 1.4590 H 1 DUYP 0.0000 36 H53 8.7056 -1.8786 1.6463 H 1 DUYP 0.0000 37 H8 11.2558 -0.0240 -0.8455 H 1 DUYP 0.1500 38 H11 9.4371 -1.6854 -3.9470 H 1 DUYP 0.1500 39 H12 7.4237 -2.2708 -5.2367 H 1 DUYP 0.1500 40 H13 5.2531 -2.5992 -4.0883 H 1 DUYP 0.1500 41 H14 5.0962 -2.3317 -1.6306 H 1 DUYP 0.1500 42 H15 7.0913 -1.7369 -0.3141 H 1 DUYP 0.1500 43 H17 9.5895 3.3324 -3.3712 H 1 DUYP 0.1500 44 H18 11.1594 4.4897 -4.8875 H 1 DUYP 0.1500 45 H19 13.3013 3.4150 -5.5241 H 1 DUYP 0.1500 46 H20 13.8723 1.1687 -4.6523 H 1 DUYP 0.1500 47 H21 12.3266 -0.0139 -3.1494 H 1 DUYP 0.1500 @BOND 1 1 10 1 2 1 9 1 3 2 12 2 4 3 9 2 5 3 6 1 6 3 5 1 7 4 9 am 8 4 8 1 9 4 7 1 10 5 27 1 11 5 26 1 12 5 25 1 13 6 30 1 14 6 29 1 15 6 28 1 16 7 33 1 17 7 32 1 18 7 31 1 19 8 36 1 20 8 35 1 21 8 34 1 22 10 13 1 23 10 11 2 24 11 37 1 25 11 12 1 26 12 19 1 27 13 18 1 28 13 14 2 29 14 38 1 30 14 15 1 31 15 39 1 32 15 16 2 33 16 40 1 34 16 17 1 35 17 41 1 36 17 18 2 37 18 42 1 38 19 24 1 39 19 20 2 40 20 43 1 41 20 21 1 42 21 44 1 43 21 22 2 44 22 45 1 45 22 23 1 46 23 46 1 47 23 24 2 48 24 47 1 @SUBSTRUCTURE 1 DUYP 1 @COMMENT COMMENT N,N,N',N'-TETRAMETHYL-O-((E)-3-OXO-1,3-DIPHENYL-1-PROPENYL) @MOLECULE DUYRAQ 35 35 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 0.4814 -0.1201 11.2351 P 1 UNCH -0.2228 2 P2 2.5682 1.9218 10.5020 P 1 UNCH -0.2228 3 N1 2.0776 -0.3883 11.7398 N.3 1 UNCH -0.4710 4 H1 2.4708 -1.2240 11.2977 H 1 UNCH 0.3600 5 N2 2.9907 0.7033 11.6026 N.3 1 UNCH -0.4710 6 H2 3.2017 1.0941 12.5252 H 1 UNCH 0.3600 7 C1 0.8002 1.4345 10.2922 C.3 1 UNCH 0.3338 8 C2 -0.3399 0.4500 12.8321 C.3 1 UNCH 0.1669 9 C3 -0.4292 -0.7604 13.7874 C.3 1 UNCH 0.0000 10 C4 0.3762 1.5953 13.5598 C.3 1 UNCH 0.0000 11 C5 -1.7793 0.8970 12.4979 C.3 1 UNCH 0.0000 12 C6 3.4161 1.3321 8.9260 C.3 1 UNCH 0.1669 13 C7 3.1150 -0.1189 8.5285 C.3 1 UNCH 0.0000 14 C8 2.9846 2.2629 7.7724 C.3 1 UNCH 0.0000 15 C9 4.9416 1.4848 9.1130 C.3 1 UNCH 0.0000 16 H11 0.1571 2.2476 10.6385 H 1 UNCH 0.0000 17 H12 0.5544 1.2760 9.2391 H 1 UNCH 0.0000 18 H31 -0.9644 -1.6019 13.3309 H 1 UNCH 0.0000 19 H32 -0.9641 -0.4948 14.7070 H 1 UNCH 0.0000 20 H33 0.5633 -1.1204 14.0829 H 1 UNCH 0.0000 21 H41 0.4661 2.4924 12.9399 H 1 UNCH 0.0000 22 H42 1.3786 1.3100 13.8941 H 1 UNCH 0.0000 23 H43 -0.1797 1.8886 14.4589 H 1 UNCH 0.0000 24 H51 -1.7941 1.7718 11.8382 H 1 UNCH 0.0000 25 H52 -2.3258 1.1702 13.4085 H 1 UNCH 0.0000 26 H53 -2.3493 0.1008 12.0037 H 1 UNCH 0.0000 27 H71 2.0468 -0.2955 8.3703 H 1 UNCH 0.0000 28 H72 3.4721 -0.8348 9.2754 H 1 UNCH 0.0000 29 H73 3.6187 -0.3737 7.5878 H 1 UNCH 0.0000 30 H81 3.2082 3.3142 7.9912 H 1 UNCH 0.0000 31 H82 1.9109 2.1897 7.5664 H 1 UNCH 0.0000 32 H83 3.5095 2.0056 6.8446 H 1 UNCH 0.0000 33 H91 5.2207 2.5149 9.3658 H 1 UNCH 0.0000 34 H92 5.4773 1.2186 8.1939 H 1 UNCH 0.0000 35 H93 5.3218 0.8339 9.9091 H 1 UNCH 0.0000 @BOND 1 1 3 1 2 1 7 1 3 1 8 1 4 2 5 1 5 2 7 1 6 2 12 1 7 3 4 1 8 3 5 1 9 5 6 1 10 7 16 1 11 7 17 1 12 8 9 1 13 8 10 1 14 8 11 1 15 9 18 1 16 9 19 1 17 9 20 1 18 10 21 1 19 10 22 1 20 10 23 1 21 11 24 1 22 11 25 1 23 11 26 1 24 12 13 1 25 12 14 1 26 12 15 1 27 13 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 33 15 33 1 34 15 34 1 35 15 35 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT TRANS-3,5-DI-T-BUTYL-1,2,3,5-DIAZADIPHOSPHOLANE @MOLECULE FACMIF 27 29 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 6.6635 2.2234 1.7274 P 1 UNCH -0.2318 2 O1 6.4394 0.2907 4.0968 O.2 1 UNCH -0.5700 3 N1 5.7762 2.3575 3.2399 N.3 1 UNCH -0.1000 4 N2 4.9938 3.4901 3.4134 N.2 1 UNCH -0.5120 5 C1 5.8281 1.3553 4.2109 C.2 1 UNCH 0.5690 6 C2 5.0370 1.6516 5.4623 C.3 1 UNCH 0.0610 7 C3 4.9655 4.2430 2.3481 C.2 1 UNCH 0.3280 8 C4 4.1864 5.5223 2.3291 C.3 1 UNCH 0.0610 9 C5 5.7000 3.8017 1.0866 C.3 1 UNCH 0.2279 10 C6 4.7706 3.2193 -0.0064 C.3 1 UNCH 0.1382 11 C7 4.2328 1.8856 0.5418 C.3 1 UNCH 0.0000 12 C8 5.5706 1.1496 0.6446 C.3 1 UNCH 0.3051 13 C9 6.1470 1.5086 -0.7067 C.2 1 UNCH -0.2882 14 C10 5.6343 2.6800 -1.1269 C.2 1 UNCH -0.2882 15 H21 3.9716 1.7190 5.2257 H 1 UNCH 0.0000 16 H22 5.1815 0.8414 6.1834 H 1 UNCH 0.0000 17 H23 5.3850 2.5818 5.9197 H 1 UNCH 0.0000 18 H41 3.3330 5.4173 1.6544 H 1 UNCH 0.0000 19 H42 3.8231 5.7641 3.3314 H 1 UNCH 0.0000 20 H43 4.8278 6.3333 1.9746 H 1 UNCH 0.0000 21 H5 6.4016 4.5640 0.7381 H 1 UNCH 0.0000 22 H6 3.9804 3.8934 -0.3436 H 1 UNCH 0.0000 23 H71 3.6964 1.9806 1.4908 H 1 UNCH 0.0000 24 H72 3.5542 1.3967 -0.1711 H 1 UNCH 0.0000 25 H8 5.5137 0.0846 0.8674 H 1 UNCH 0.0000 26 H9 6.8518 0.8946 -1.2509 H 1 UNCH 0.1500 27 H10 5.8759 3.1919 -2.0466 H 1 UNCH 0.1500 @BOND 1 1 3 1 2 1 9 1 3 1 12 1 4 2 5 2 5 3 4 1 6 3 5 am 7 4 7 2 8 5 6 1 9 6 15 1 10 6 16 1 11 6 17 1 12 7 8 1 13 7 9 1 14 8 18 1 15 8 19 1 16 8 20 1 17 9 10 1 18 9 21 1 19 10 11 1 20 10 14 1 21 10 22 1 22 11 12 1 23 11 23 1 24 11 24 1 25 12 13 1 26 12 25 1 27 13 14 2 28 13 26 1 29 14 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT EXO-3-ACETYL-5-METHYL-3,4,2-DIAZAPHOSPHATRICYCLO(5.2.1.0-2, @MOLECULE FACREG 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.8669 4.8748 6.7445 C.3 1 UNCH 0.5202 2 N1 2.0481 5.9749 7.3896 N.2 1 UNCH 0.7998 3 O10 0.8285 5.9999 7.1695 O.3 1 UNCH -0.5200 4 O20 2.6543 6.7444 8.1480 O.2 1 UNCH -0.5200 5 C2 2.5010 3.5550 7.4113 C.3 1 UNCH 0.2800 6 O2 3.6188 2.6395 7.4261 O.3 1 UNCH -0.6800 7 C3 1.4552 2.9959 6.4559 C.3 1 UNCH 0.2800 8 O3 1.3656 1.5802 6.5390 O.3 1 UNCH -0.6800 9 C4 1.9709 3.4795 5.1041 C.3 1 UNCH 0.2800 10 O4 2.5326 4.7909 5.3414 O.3 1 UNCH -0.5600 11 C5 0.8673 3.5518 4.0496 C.3 1 UNCH 0.2800 12 H1 3.9236 5.1421 6.8441 H 1 UNCH 0.0000 13 H2 2.1353 3.6298 8.4404 H 1 UNCH 0.0000 14 H20 4.2372 2.9297 8.1227 H 1 UNCH 0.4000 15 H3 0.4694 3.4216 6.6725 H 1 UNCH 0.0000 16 H30 2.2782 1.2659 6.7112 H 1 UNCH 0.4000 17 H4 2.7828 2.8398 4.7352 H 1 UNCH 0.0000 18 H51 0.1712 4.3672 4.2722 H 1 UNCH 0.0000 19 H52 0.3182 2.6072 3.9898 H 1 UNCH 0.0000 20 H50 0.7015 3.9532 2.1508 H 1 UNCH 0.4000 21 O5 1.4396 3.8070 2.7669 O.3 1 UNCH -0.6800 @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 1 12 1 5 2 3 1 6 2 4 2 7 5 6 1 8 5 7 1 9 5 13 1 10 6 14 1 11 7 8 1 12 7 9 1 13 7 15 1 14 8 16 1 15 9 10 1 16 9 11 1 17 9 17 1 18 11 18 1 19 11 19 1 20 11 21 1 21 20 21 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-DEOXY-1-NITRO-BETA-D-RIBOFURANOSE (AT 130 DEG.K) @MOLECULE FACYAJ 19 21 1 0 0 SMALL USER_CHARGES @ATOM 1 C11 6.0344 1.9552 7.8684 C.2 1 UNCH 0.1600 2 O21 6.0198 0.8229 8.6450 O.3 1 UNCH -0.2800 3 C31 6.0916 -0.2591 7.8067 C.2 1 UNCH -0.0100 4 C311 6.1516 0.1726 6.5085 C.2 1 UNCH 0.0000 5 C41 6.2328 -0.6172 5.3677 C.2 1 UNCH -0.1500 6 C51 6.2725 0.2327 4.2554 C.2 1 UNCH 0.0825 7 C61 6.2364 1.6504 4.2859 C.2 1 UNCH 0.0825 8 C71 6.1547 2.4495 5.4334 C.2 1 UNCH -0.1500 9 C711 6.1148 1.6087 6.5440 C.2 1 UNCH 0.0000 10 C81 5.9678 3.2043 8.5363 C.1 1 UNCH 0.5371 11 N91 5.9141 4.2380 9.0627 N.1 1 UNCH -0.5571 12 O101 6.3537 -0.2359 2.9710 O.3 1 UNCH -0.3625 13 O111 6.2922 2.1772 3.0230 O.3 1 UNCH -0.3625 14 C121 6.3651 0.9887 2.2129 C.3 1 UNCH 0.5600 15 H31 6.0887 -1.2254 8.2923 H 1 UNCH 0.1500 16 H41 6.2618 -1.6939 5.3155 H 1 UNCH 0.1500 17 H71 6.1291 3.5284 5.4220 H 1 UNCH 0.1500 18 H211 5.5112 0.9817 1.5259 H 1 UNCH 0.0000 19 H221 7.2876 1.0249 1.6223 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 9 2 3 1 10 1 4 2 3 1 5 3 4 2 6 3 15 1 7 4 5 1 8 4 9 1 9 5 6 2 10 5 16 1 11 6 7 1 12 6 12 1 13 7 8 2 14 7 13 1 15 8 9 1 16 8 17 1 17 10 11 3 18 12 14 1 19 13 14 1 20 14 18 1 21 14 19 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-CYANO-5,6-(METHYLENEDIOXY)BENZO(C)FURAN @MOLECULE FADMIG 16 17 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -1.9713 2.3642 -0.2775 N.3 1 FADM -0.5200 2 N2 -1.0467 1.3182 0.0347 N.3 1 FADM -0.4100 3 C3 -0.1698 1.6876 1.0442 C.2 1 FADM 0.5438 4 C31 -0.6709 2.9483 1.5755 C.2 1 FADM 0.0862 5 C4 -0.2414 3.7155 2.6400 C.2 1 FADM -0.1500 6 C5 -0.9500 4.8897 2.8971 C.2 1 FADM -0.1500 7 C6 -2.0455 5.2566 2.0905 C.2 1 FADM -0.1500 8 C7 -2.4506 4.4564 1.0130 C.2 1 FADM -0.1500 9 C71 -1.7495 3.2923 0.7665 C.2 1 FADM 0.1000 10 O9 0.8365 1.1100 1.4058 O.2 1 FADM -0.5700 11 H1 -2.9419 2.0422 -0.2512 H 1 FADM 0.4000 12 H2 -0.7044 0.7299 -0.7182 H 1 FADM 0.3700 13 H4 0.6070 3.4124 3.2431 H 1 FADM 0.1500 14 H5 -0.6525 5.5305 3.7245 H 1 FADM 0.1500 15 H6 -2.5798 6.1805 2.3040 H 1 FADM 0.1500 16 H7 -3.2839 4.7552 0.3863 H 1 FADM 0.1500 @BOND 1 1 11 1 2 1 9 1 3 1 2 1 4 2 12 1 5 2 3 am 6 3 10 2 7 3 4 1 8 4 9 2 9 4 5 1 10 5 13 1 11 5 6 2 12 6 14 1 13 6 7 1 14 7 15 1 15 7 8 2 16 8 16 1 17 8 9 1 @SUBSTRUCTURE 1 FADM 1 @COMMENT COMMENT INDAZOLINONE @MOLECULE FADVEL 23 22 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 8.3416 2.0330 2.3158 S.1 1 UNCH 1.3328 2 S2 11.2444 1.1394 0.5689 S.1 1 UNCH 1.3785 3 S3 9.3545 4.3531 0.8446 S.1 1 UNCH 1.3328 4 O1 8.2623 2.8763 3.4902 O.2 1 UNCH -0.6500 5 O2 8.7223 0.6424 2.4595 O.2 1 UNCH -0.6500 6 O3 10.7157 2.3614 1.5372 O.3 1 UNCH -0.1007 7 O4 11.8599 0.1261 1.4003 O.2 1 UNCH -0.6500 8 O5 10.2366 0.8141 -0.4223 O.2 1 UNCH -0.6500 9 O6 10.4811 4.5916 -0.0408 O.2 1 UNCH -0.6500 10 O7 8.0212 4.7342 0.4284 O.2 1 UNCH -0.6500 11 N1 9.3580 2.7405 1.2112 N.3 1 UNCH -0.3590 12 C1 6.7674 2.0658 1.4850 C.3 1 UNCH 0.1052 13 C2 9.7201 5.1922 2.3771 C.3 1 UNCH 0.1052 14 C3 12.5511 2.0295 -0.2403 C.3 1 UNCH 0.1052 15 H1 6.8814 1.6287 0.4914 H 1 UNCH 0.0000 16 H2 6.0708 1.4623 2.0720 H 1 UNCH 0.0000 17 H3 6.3978 3.0892 1.4323 H 1 UNCH 0.0000 18 H4 10.5771 4.7181 2.8575 H 1 UNCH 0.0000 19 H5 9.9734 6.2264 2.1295 H 1 UNCH 0.0000 20 H6 8.8411 5.1921 3.0204 H 1 UNCH 0.0000 21 H7 12.1229 2.7989 -0.8819 H 1 UNCH 0.0000 22 H8 13.1138 1.3185 -0.8496 H 1 UNCH 0.0000 23 H9 13.2049 2.4664 0.5167 H 1 UNCH 0.0000 @BOND 1 1 4 2 2 1 5 2 3 1 11 1 4 1 12 1 5 2 6 1 6 2 7 2 7 2 8 2 8 2 14 1 9 3 9 2 10 3 10 2 11 3 11 1 12 3 13 1 13 6 11 1 14 12 15 1 15 12 16 1 16 12 17 1 17 13 18 1 18 13 19 1 19 13 20 1 20 14 21 1 21 14 22 1 22 14 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT TRIMESYLHYDROXYLAMINE (AT 120 DEG.K) @MOLECULE FADVUB 23 22 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 3.6430 9.3364 15.9668 S.1 1 FADV 1.0291 2 O1 2.5018 10.2318 15.9341 O.2 1 FADV -0.6500 3 N1 3.6326 7.9472 15.2961 N.2 1 FADV -0.9895 4 C1 5.0525 10.2191 15.3273 C.3 1 FADV 0.1052 5 C2 4.0636 9.0822 17.6871 C.3 1 FADV 0.1052 6 C3 3.8229 10.3355 18.5335 C.3 1 FADV 0.0000 7 C4 4.7014 10.3639 19.7737 C.3 1 FADV 0.3970 8 N2 4.1033 11.3322 20.7816 N.3 1 FADV -0.8530 9 C5 6.1611 10.8340 19.4749 C.2 1 FADV 0.9060 10 O2 6.6676 10.4904 18.3864 O.2 1 FADV -0.9000 11 O3 6.5565 11.5892 20.4214 O.3 1 FADV -0.9000 12 H1 2.8042 7.4109 15.5588 H 1 FADV 0.4000 13 H2 5.9489 9.6113 15.4640 H 1 FADV 0.0000 14 H3 5.1488 11.1682 15.8569 H 1 FADV 0.0000 15 H4 4.8824 10.4096 14.2653 H 1 FADV 0.0000 16 H5 5.0946 8.7211 17.7138 H 1 FADV 0.0000 17 H6 3.4242 8.2717 18.0553 H 1 FADV 0.0000 18 H7 4.0058 11.2431 17.9454 H 1 FADV 0.0000 19 H8 2.7619 10.3616 18.8134 H 1 FADV 0.0000 20 H9 4.7345 9.3951 20.2831 H 1 FADV 0.0000 21 H10 4.9808 11.7054 21.2274 H 1 FADV 0.4500 22 H11 3.5150 10.9125 21.4995 H 1 FADV 0.4500 23 H12 3.6864 12.1537 20.3367 H 1 FADV 0.4500 @BOND 1 1 5 1 2 1 4 1 3 1 3 2 4 1 2 2 5 3 12 1 6 4 15 1 7 4 14 1 8 4 13 1 9 5 17 1 10 5 16 1 11 5 6 1 12 6 19 1 13 6 18 1 14 6 7 1 15 7 20 1 16 7 9 1 17 7 8 1 18 8 23 1 19 8 22 1 20 8 21 1 21 9 11 1 22 9 10 2 @SUBSTRUCTURE 1 FADV 1 @COMMENT COMMENT (2S,SS)-2-AMINO-4-(S-METHYLSULFONIMIDOYL)-BUTANOIC ACID (AB @MOLECULE FAGBUK 41 40 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 5.0264 6.1955 7.5994 P 1 FAGB 1.1340 2 O1 4.1427 5.4462 8.5801 O.3 1 FAGB -0.9500 3 N1 5.4511 8.1876 9.5963 N.2 1 FAGB -0.8334 4 N2 7.4582 7.2747 8.5851 N.3 1 FAGB -0.8334 5 C1 6.0947 7.3653 8.7070 C.2 1 FAGB 0.5918 6 C2 3.9792 8.1111 9.7466 C.3 1 FAGB 0.4895 7 C3 6.1194 8.9271 10.6804 C.3 1 FAGB 0.4895 8 C4 8.0606 6.0533 7.9757 C.3 1 FAGB 0.4895 9 C5 8.4490 8.2557 9.0437 C.3 1 FAGB 0.4895 10 H21 3.6183 8.9512 10.3498 H 1 FAGB 0.0000 11 H22 3.7057 7.1849 10.2557 H 1 FAGB 0.0000 12 H23 3.4941 8.2105 8.7816 H 1 FAGB 0.0000 13 H31 5.4068 9.1896 11.4696 H 1 FAGB 0.0000 14 H32 6.5375 9.8571 10.2905 H 1 FAGB 0.0000 15 H33 6.8786 8.3000 11.1513 H 1 FAGB 0.0000 16 H41 9.0802 5.9281 8.3583 H 1 FAGB 0.0000 17 H42 8.1271 6.1758 6.8928 H 1 FAGB 0.0000 18 H43 7.5135 5.1618 8.2916 H 1 FAGB 0.0000 19 H51 8.0631 9.2692 8.9207 H 1 FAGB 0.0000 20 H52 9.3478 8.1924 8.4201 H 1 FAGB 0.0000 21 H53 8.7337 8.0494 10.0775 H 1 FAGB 0.0000 22 O1A 5.9102 5.4466 6.6184 O.2 1 FAGB -0.9500 23 C1A 3.9581 7.3656 6.4921 C.2 1 FAGB 0.5918 24 N1A 4.6016 8.1882 5.6031 N.2 1 FAGB -0.8334 25 N2A 2.5946 7.2748 6.6140 N.3 1 FAGB -0.8334 26 C2A 6.0735 8.1118 5.4527 C.3 1 FAGB 0.4895 27 C3A 3.9333 8.9280 4.5192 C.3 1 FAGB 0.4895 28 C4A 1.9923 6.0532 7.2230 C.3 1 FAGB 0.4895 29 C5A 1.6037 8.2560 6.1557 C.3 1 FAGB 0.4895 30 H21A 6.4344 8.9521 4.8498 H 1 FAGB 0.0000 31 H22A 6.3471 7.1859 4.9434 H 1 FAGB 0.0000 32 H23A 6.5586 8.2110 6.4177 H 1 FAGB 0.0000 33 H31A 4.6459 9.1908 3.7301 H 1 FAGB 0.0000 34 H32A 3.5151 9.8579 4.9094 H 1 FAGB 0.0000 35 H33A 3.1741 8.3010 4.0481 H 1 FAGB 0.0000 36 H41A 0.9726 5.9281 6.8403 H 1 FAGB 0.0000 37 H42A 1.9257 6.1754 8.3059 H 1 FAGB 0.0000 38 H43A 2.5394 5.1619 6.9068 H 1 FAGB 0.0000 39 H51A 1.9896 9.2694 6.2790 H 1 FAGB 0.0000 40 H52A 0.7050 8.1924 6.7792 H 1 FAGB 0.0000 41 H53A 1.3190 8.0499 5.1218 H 1 FAGB 0.0000 @BOND 1 1 23 1 2 1 22 2 3 1 5 1 4 1 2 1 5 3 7 1 6 3 6 1 7 3 5 2 8 4 9 1 9 4 8 1 10 4 5 am 11 6 12 1 12 6 11 1 13 6 10 1 14 7 15 1 15 7 14 1 16 7 13 1 17 8 18 1 18 8 17 1 19 8 16 1 20 9 21 1 21 9 20 1 22 9 19 1 23 23 25 am 24 23 24 2 25 24 27 1 26 24 26 1 27 25 29 1 28 25 28 1 29 26 32 1 30 26 31 1 31 26 30 1 32 27 35 1 33 27 34 1 34 27 33 1 35 28 38 1 36 28 37 1 37 28 36 1 38 29 41 1 39 29 40 1 40 29 39 1 @SUBSTRUCTURE 1 FAGB 1 @COMMENT COMMENT BIS(AMIDINO)PHOSPHINYL PERCHLORATE @MOLECULE FAGCOF 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 3.1858 4.8637 1.6881 S.1 1 UNCH 1.3328 2 O1 3.4102 2.9974 4.2203 O.2 1 UNCH -0.5700 3 O2 1.8899 5.1916 2.2429 O.2 1 UNCH -0.6500 4 O3 3.7748 5.6945 0.6580 O.2 1 UNCH -0.6500 5 N1 4.2779 4.7827 2.9435 N.3 1 UNCH -0.6813 6 C2 4.0189 4.0336 4.0988 C.2 1 UNCH 0.7533 7 C3 4.7612 5.0485 4.9954 C.3 1 UNCH 0.0530 8 C4 4.7826 5.9476 3.7339 C.3 1 UNCH 0.4150 9 C5 6.1838 6.5758 3.3317 C.2 1 UNCH -0.1080 10 C6 6.8377 7.4897 4.1866 C.2 1 UNCH -0.1500 11 C7 8.0749 8.0572 3.8666 C.2 1 UNCH -0.1500 12 C8 8.6998 7.7288 2.6698 C.2 1 UNCH -0.1500 13 C9 8.0856 6.8385 1.7972 C.2 1 UNCH -0.1500 14 C10 6.8487 6.2747 2.1263 C.2 1 UNCH -0.1500 15 C12 3.1554 3.1915 1.0743 C.3 1 UNCH 0.1052 16 H31 5.7272 4.6802 5.3516 H 1 UNCH 0.0000 17 H32 4.1686 5.4308 5.8295 H 1 UNCH 0.0000 18 H4 4.0096 6.7296 3.7856 H 1 UNCH 0.0000 19 H6 6.3679 7.7708 5.1281 H 1 UNCH 0.1500 20 H7 8.5455 8.7584 4.5511 H 1 UNCH 0.1500 21 H8 9.6590 8.1704 2.4136 H 1 UNCH 0.1500 22 H9 8.5616 6.5837 0.8535 H 1 UNCH 0.1500 23 H10 6.3903 5.5907 1.4139 H 1 UNCH 0.1500 24 H121 2.5498 3.1832 0.1650 H 1 UNCH 0.0000 25 H122 2.7031 2.5336 1.8161 H 1 UNCH 0.0000 26 H123 4.1756 2.8832 0.8382 H 1 UNCH 0.0000 @BOND 1 1 3 2 2 1 4 2 3 1 5 1 4 1 15 1 5 2 6 2 6 5 6 am 7 5 8 1 8 6 7 1 9 7 8 1 10 7 16 1 11 7 17 1 12 8 9 1 13 8 18 1 14 9 10 2 15 9 14 1 16 10 11 1 17 10 19 1 18 11 12 2 19 11 20 1 20 12 13 1 21 12 21 1 22 13 14 2 23 13 22 1 24 14 23 1 25 15 24 1 26 15 25 1 27 15 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-METHYLSULFONYL-4-PHENYL-2-AZETIDINONE @MOLECULE FAGLII 14 15 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 2.4279 1.7605 -0.1582 CL 1 UNCH -0.2112 2 P1 1.2704 3.3330 -0.9414 P 1 UNCH 0.4132 3 O1 -0.0526 3.1889 0.0214 O.3 1 UNCH -0.1835 4 O2 1.9312 4.5847 -0.1080 O.3 1 UNCH -0.1835 5 C1 -0.0164 4.1354 1.0073 C.2 1 UNCH 0.0825 6 C2 -0.9681 4.3169 1.9884 C.2 1 UNCH -0.1500 7 C3 -0.7534 5.3413 2.9152 C.2 1 UNCH -0.1500 8 C4 0.3966 6.1505 2.8403 C.2 1 UNCH -0.1500 9 C5 1.3492 5.9475 1.8373 C.2 1 UNCH -0.1500 10 C6 1.1165 4.9325 0.9335 C.2 1 UNCH 0.0825 11 H2 -1.8484 3.6864 2.0399 H 1 UNCH 0.1500 12 H3 -1.4809 5.5147 3.7055 H 1 UNCH 0.1500 13 H4 0.5454 6.9405 3.5734 H 1 UNCH 0.1500 14 H5 2.2393 6.5627 1.7735 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 3 5 1 5 4 10 1 6 5 6 2 7 5 10 1 8 6 7 1 9 6 11 1 10 7 8 2 11 7 12 1 12 8 9 1 13 8 13 1 14 9 10 2 15 9 14 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,2-PHENYLENEPHOSPHORO-CHLORIDITE @MOLECULE FAGVEO 8 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 6.0933 6.5433 3.3227 O.2 1 CHGB -0.5700 2 O2 5.5482 6.7901 6.4543 O.2 1 CHGB -0.5700 3 O3 4.5555 3.7611 6.5202 O.2 1 CHGB -0.5700 4 O4 5.1006 3.5143 3.3887 O.2 1 CHGB -0.5700 5 C1 5.6878 5.8097 4.1658 C.2 1 CHGB 0.5700 6 C2 5.4302 5.9264 5.6459 C.2 1 CHGB 0.5700 7 C3 4.9610 4.4947 5.6771 C.2 1 CHGB 0.5700 8 C4 5.2186 4.3781 4.1970 C.2 1 CHGB 0.5700 @BOND 1 1 5 2 2 2 6 2 3 3 7 2 4 4 8 2 5 5 6 1 6 5 8 1 7 6 7 1 8 7 8 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT STRONTIUM SQUARATE TRIHYDRATE (TYPE I) @MOLECULE FAGZOC 12 12 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 -0.3796 1.3471 5.6882 BR 1 FAGZ -0.1100 2 O1 1.3542 1.2816 8.4428 O.3 1 FAGZ -0.8500 3 O2 -2.9387 0.1357 6.8407 O.2 1 FAGZ -0.5700 4 C1 0.1063 1.0327 8.4816 C.2 1 FAGZ -0.1356 5 C2 -2.2701 0.6630 7.7364 C.2 1 FAGZ 0.5412 6 C3 -0.8250 1.0015 7.5003 C.2 1 FAGZ 0.1244 7 C2M -0.4805 0.6633 9.8435 C.2 1 FAGZ 0.5412 8 C1M -2.8569 1.0326 9.0981 C.2 1 FAGZ -0.1356 9 O2M 0.1882 0.1363 10.7393 O.2 1 FAGZ -0.5700 10 C3M -1.9256 1.0017 10.0795 C.2 1 FAGZ 0.1244 11 O1M -4.1049 1.2814 9.1369 O.3 1 FAGZ -0.8500 12 BR1M -2.3710 1.3477 11.8915 BR 1 FAGZ -0.1100 @BOND 1 1 6 1 2 2 4 1 3 3 5 2 4 4 6 2 5 4 7 1 6 5 6 1 7 5 8 1 8 7 9 2 9 7 10 1 10 8 10 2 11 8 11 1 12 10 12 1 @SUBSTRUCTURE 1 FAGZ 1 @COMMENT COMMENT BARIUM 3,6-DIBROMO-2,5-DIHYDROXY-P-BENZOQUINONE TRIHYDRATE @MOLECULE FAHPUZ 29 32 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.2578 2.4075 12.7284 S.1 1 FAHN 1.3328 2 O1 5.4010 3.1492 12.2398 O.2 1 FAHN -0.6500 3 O2 4.4349 1.0573 13.2347 O.2 1 FAHN -0.6500 4 N1 3.0375 2.3518 11.5748 N.3 1 FAHN -0.6927 5 C1 2.8889 3.4227 10.6421 C.2 1 FAHN 0.1990 6 C2 3.8457 3.9213 9.7765 C.2 1 FAHN -0.1500 7 C3 3.4686 4.9210 8.8761 C.2 1 FAHN -0.1500 8 C4 2.1473 5.3920 8.8437 C.2 1 FAHN -0.1500 9 C5 1.1856 4.8696 9.7109 C.2 1 FAHN -0.1500 10 C6 1.5711 3.8775 10.6022 C.2 1 FAHN -0.1435 11 C7 0.7409 3.2071 11.6603 C.3 1 FAHN 0.2817 12 C8 1.6775 2.0006 12.0683 C.3 1 FAHN 0.6257 13 C9 0.4621 4.1590 12.8057 C.2 1 FAHN -0.2882 14 C10 1.0696 4.0087 13.9948 C.2 1 FAHN -0.2882 15 C11 2.0382 2.8773 14.2611 C.3 1 FAHN 0.4082 16 N2 1.6198 1.6985 13.4948 N.3 1 FAHN -0.9000 17 C12 3.4805 3.3401 14.0285 C.3 1 FAHN 0.1052 18 H2 4.8625 3.5416 9.7777 H 1 FAHN 0.1500 19 H3 4.2054 5.3310 8.1890 H 1 FAHN 0.1500 20 H4 1.8721 6.1704 8.1353 H 1 FAHN 0.1500 21 H5 0.1653 5.2398 9.6881 H 1 FAHN 0.1500 22 H7 -0.2036 2.8221 11.2599 H 1 FAHN 0.0000 23 H8 1.3579 1.1075 11.5145 H 1 FAHN 0.0000 24 H9 -0.2310 4.9782 12.6397 H 1 FAHN 0.1500 25 H10 0.8814 4.7179 14.7968 H 1 FAHN 0.1500 26 H11 1.9269 2.6218 15.3223 H 1 FAHN 0.0000 27 H121 3.5544 4.3985 13.7563 H 1 FAHN 0.0000 28 H122 4.0885 3.1716 14.9242 H 1 FAHN 0.0000 29 H13 2.2483 0.9111 13.6800 H 1 FAHN 0.3600 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 17 1 5 4 5 1 6 4 12 1 7 5 6 2 8 5 10 1 9 6 7 1 10 6 18 1 11 7 8 2 12 7 19 1 13 8 9 1 14 8 20 1 15 9 10 2 16 9 21 1 17 10 11 1 18 11 12 1 19 11 13 1 20 11 22 1 21 12 16 1 22 12 23 1 23 13 14 2 24 13 24 1 25 14 15 1 26 14 25 1 27 15 16 1 28 15 17 1 29 15 26 1 30 16 29 1 31 17 27 1 32 17 28 1 @SUBSTRUCTURE 1 FAHN 1 @COMMENT COMMENT 2,3-BENZO-9,1,11-THIADIAZATRICYCLO(5.2.2.0-4,10-)UNDEC-5-EN @MOLECULE FAHSUC 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.6580 4.1935 0.0029 N.2 1 FAHS -0.6200 2 C2 1.2945 5.4990 0.0031 C.2 1 FAHS 0.5210 3 N3 2.1407 6.5497 0.0159 N.2 1 FAHS -0.2100 4 C4 3.4538 6.2659 0.0220 C.2 1 FAHS 0.4780 5 C5 3.8735 4.9336 0.0222 C.2 1 FAHS 0.1170 6 C6 2.9684 3.8976 0.0224 C.2 1 FAHS 0.4100 7 N7 5.2641 4.8951 0.0011 N.3 1 FAHS -0.5470 8 C8 5.7483 6.2025 -0.0143 C.2 1 FAHS 0.6900 9 N9 4.6210 7.0533 0.0138 N.3 1 FAHS -0.4771 10 O10 6.9191 6.5279 -0.0503 O.2 1 FAHS -0.5700 11 C11 4.7208 8.4829 -0.0143 C.3 1 FAHS 0.3001 12 C12 1.6181 7.9103 0.0108 C.3 1 FAHS 0.4880 13 N13 3.4145 2.5770 -0.0320 N.3 1 FAHS -0.8691 14 C14 2.3790 1.5523 -0.0146 C.3 1 FAHS 0.3691 15 H1 1.9692 8.4159 0.9127 H 1 FAHS 0.0000 16 H2 2.8510 0.5668 -0.0793 H 1 FAHS 0.0000 17 H3 0.5250 7.8933 0.0139 H 1 FAHS 0.0000 18 H4 1.8004 1.5867 0.9148 H 1 FAHS 0.0000 19 H5 4.2319 8.8999 0.8696 H 1 FAHS 0.0000 20 H6 5.8512 4.0740 -0.0624 H 1 FAHS 0.3700 21 H7 0.2244 5.6939 -0.0111 H 1 FAHS 0.1500 22 H8 5.7687 8.7965 -0.0107 H 1 FAHS 0.0000 23 H9 4.1279 2.3952 0.6710 H 1 FAHS 0.4000 24 H5L 4.2498 8.8621 -0.9247 H 1 FAHS 0.0000 25 H1L 1.9657 8.4081 -0.8968 H 1 FAHS 0.0000 26 H4L 1.7046 1.6517 -0.8719 H 1 FAHS 0.0000 @BOND 1 1 6 2 2 1 2 am 3 2 21 1 4 2 3 2 5 3 12 1 6 3 4 1 7 4 9 1 8 4 5 2 9 5 7 1 10 5 6 1 11 6 13 am 12 7 20 1 13 7 8 am 14 8 10 2 15 8 9 am 16 9 11 1 17 11 24 1 18 11 22 1 19 11 19 1 20 12 25 1 21 12 17 1 22 12 15 1 23 13 23 1 24 13 14 1 25 14 26 1 26 14 18 1 27 14 16 1 @SUBSTRUCTURE 1 FAHS 1 @COMMENT COMMENT 3,9-DIMETHYL-6-METHYLIMINO-8-OXO-3,6,8,9-TETRAHYDROPURINE H @MOLECULE FAHYUI 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.6985 3.3140 6.0300 S.3 1 FAHY -0.3710 2 O1 1.0274 2.5602 8.1887 O.3 1 FAHY -0.6330 3 N1 1.5458 3.7223 8.3352 N.2 1 FAHY 0.5300 4 C1 2.9130 5.6161 7.5404 C.2 1 FAHY 0.0862 5 C2 4.2883 5.7481 7.7456 C.2 1 FAHY -0.1500 6 C3 4.8460 7.0214 7.8588 C.2 1 FAHY -0.1500 7 C4 4.0326 8.1517 7.7613 C.2 1 FAHY -0.1500 8 C5 2.6602 8.0139 7.5451 C.2 1 FAHY -0.1500 9 C6 2.0953 6.7437 7.4310 C.2 1 FAHY -0.1500 10 C7 2.3276 4.2839 7.4281 C.2 1 FAHY 0.0588 11 C8 1.1442 3.4706 5.1213 C.3 1 FAHY 0.2300 12 C9 1.2087 4.4113 9.6023 C.3 1 FAHY 0.0990 13 H2 4.9272 4.8708 7.8156 H 1 FAHY 0.1500 14 H3 5.9158 7.1337 8.0178 H 1 FAHY 0.1500 15 H4 4.4715 9.1433 7.8459 H 1 FAHY 0.1500 16 H5 2.0341 8.8989 7.4590 H 1 FAHY 0.1500 17 H6 1.0287 6.6463 7.2466 H 1 FAHY 0.1500 18 H81 0.9164 4.5242 4.9380 H 1 FAHY 0.0000 19 H82 0.3165 3.0149 5.6698 H 1 FAHY 0.0000 20 H83 1.2394 2.9636 4.1574 H 1 FAHY 0.0000 21 H91 0.7293 3.6976 10.2784 H 1 FAHY 0.0000 22 H92 0.5144 5.2249 9.3820 H 1 FAHY 0.0000 23 H93 2.1252 4.7808 10.0681 H 1 FAHY 0.0000 @BOND 1 1 11 1 2 1 10 1 3 2 3 1 4 3 12 1 5 3 10 2 6 4 10 1 7 4 9 1 8 4 5 2 9 5 13 1 10 5 6 1 11 6 14 1 12 6 7 2 13 7 15 1 14 7 8 1 15 8 16 1 16 8 9 2 17 9 17 1 18 11 20 1 19 11 19 1 20 11 18 1 21 12 23 1 22 12 22 1 23 12 21 1 @SUBSTRUCTURE 1 FAHY 1 @COMMENT COMMENT S-METHYL N-METHYLTHIOBENZIMIDATE N-OXIDE @MOLECULE FAHZET 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 3.7770 1.4174 10.0427 S.1 1 UNCH 1.6217 2 O1 3.9114 0.3255 8.8532 O.3 1 UNCH -0.2604 3 O2 3.1070 -1.2955 12.5644 O.2 1 UNCH -0.5700 4 O3 2.4569 2.0053 9.9818 O.2 1 UNCH -0.6500 5 O4 4.9621 2.2450 10.0500 O.2 1 UNCH -0.6500 6 N1 3.8296 0.5064 11.4114 N.3 1 UNCH -0.7943 7 C1 3.4169 -0.9503 9.0121 C.2 1 UNCH 0.0483 8 C2 3.1028 -1.5155 10.1957 C.2 1 UNCH -0.1238 9 C3 3.3257 -0.7844 11.4768 C.2 1 UNCH 0.7919 10 C4 2.5290 -2.8946 10.3795 C.3 1 UNCH 0.1382 11 C5 3.2717 -1.6482 7.7285 C.2 1 UNCH 0.0284 12 C6 2.1915 -1.3486 6.8890 C.2 1 UNCH -0.1500 13 C7 2.0471 -2.0090 5.6676 C.2 1 UNCH -0.1500 14 C8 2.9817 -2.9673 5.2773 C.2 1 UNCH -0.1500 15 C9 4.0638 -3.2651 6.1047 C.2 1 UNCH -0.1500 16 C10 4.2112 -2.6066 7.3268 C.2 1 UNCH -0.1500 17 H1 1.4576 -0.5994 7.1786 H 1 UNCH 0.1500 18 H2 1.2071 -1.7732 5.0188 H 1 UNCH 0.1500 19 H3 2.8693 -3.4788 4.3244 H 1 UNCH 0.1500 20 H4 4.7951 -4.0077 5.7954 H 1 UNCH 0.1500 21 H5 5.0645 -2.8437 7.9580 H 1 UNCH 0.1500 22 H6 3.9060 1.0258 12.2782 H 1 UNCH 0.4200 23 H7 2.2815 -3.3917 9.4378 H 1 UNCH 0.0000 24 H8 3.2411 -3.5334 10.9128 H 1 UNCH 0.0000 25 H9 1.6022 -2.8464 10.9619 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 4 2 3 1 5 2 4 1 6 1 5 2 7 1 6 3 9 2 7 6 9 am 8 6 22 1 9 7 8 2 10 7 11 1 11 8 9 1 12 8 10 1 13 10 23 1 14 10 24 1 15 10 25 1 16 11 12 2 17 11 16 1 18 12 13 1 19 12 17 1 20 13 14 2 21 13 18 1 22 14 15 1 23 14 19 1 24 15 16 2 25 15 20 1 26 16 21 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-METHYL-6-PHENYL-1,2,3-OXATHIAZIN-4(3H)-ONE 2,2-DIOXIDE @MOLECULE FAJWIW 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 2.8249 5.8257 5.0553 O.3 1 UNCH -0.4300 2 O2 7.1067 5.3821 3.4829 O.2 1 UNCH -0.5700 3 O3 4.1764 2.0795 2.8328 O.3 1 UNCH -0.4300 4 N1 5.6099 3.7591 3.1814 N.3 1 UNCH -0.4900 5 N3 5.0138 5.7056 4.3025 N.2 1 UNCH -0.6610 6 N5 3.4517 3.9753 3.9705 N.2 1 UNCH -0.6610 7 C1 3.1183 7.1220 5.5826 C.3 1 UNCH 0.2800 8 C2 5.9608 4.9779 3.6534 C.2 1 UNCH 0.8410 9 C3 2.8649 1.5230 2.9830 C.3 1 UNCH 0.2800 10 C4 3.8440 5.1908 4.4277 C.2 1 UNCH 0.8110 11 C6 4.3604 3.3095 3.3631 C.2 1 UNCH 0.6600 12 H1 6.2990 3.2081 2.6988 H 1 UNCH 0.3700 13 H11 3.9026 7.0587 6.3433 H 1 UNCH 0.0000 14 H12 3.4058 7.8074 4.7793 H 1 UNCH 0.0000 15 H13 2.2103 7.5067 6.0552 H 1 UNCH 0.0000 16 H31 2.8623 0.5364 2.5116 H 1 UNCH 0.0000 17 H32 2.6199 1.4012 4.0427 H 1 UNCH 0.0000 18 H33 2.1231 2.1499 2.4786 H 1 UNCH 0.0000 @BOND 1 1 7 1 2 1 10 1 3 2 8 2 4 3 9 1 5 3 11 1 6 4 8 am 7 4 11 am 8 4 12 1 9 5 8 am 10 5 10 2 11 6 10 am 12 6 11 2 13 7 13 1 14 7 14 1 15 7 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4,6-DIMETHOXY-1,3,5-TRIAZIN-2(1H)-ONE @MOLECULE FAMHAC 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -2.7475 -1.5510 10.6881 S.2 1 UNCH -0.6773 2 P1 -1.8871 -0.5754 9.2350 P 1 UNCH 1.3554 3 O1 -0.2786 -0.4031 9.5084 O.3 1 UNCH -0.5512 4 N1 -1.9445 -1.2311 7.6992 N.3 1 UNCH -0.8079 5 C1 -1.3169 -0.4885 6.6063 C.3 1 UNCH 0.2700 6 C2 -1.5520 -2.6381 7.5874 C.3 1 UNCH 0.2700 7 C3 0.1296 0.9658 9.7089 C.3 1 UNCH 0.4235 8 C4 -1.0431 1.8582 9.3861 C.2 1 UNCH -0.1435 9 C5 -2.2169 1.1498 9.1037 C.2 1 UNCH -0.1390 10 C6 -3.3994 1.8034 8.7891 C.2 1 UNCH -0.1500 11 C7 -3.3986 3.1974 8.7502 C.2 1 UNCH -0.1500 12 C8 -2.2258 3.9145 9.0251 C.2 1 UNCH -0.1500 13 C9 -1.0405 3.2471 9.3448 C.2 1 UNCH -0.1500 14 C10 0.6118 1.1196 11.1425 C.3 1 UNCH 0.0000 15 H11 -0.2318 -0.4212 6.7372 H 1 UNCH 0.0000 16 H12 -1.7178 0.5264 6.5370 H 1 UNCH 0.0000 17 H13 -1.5218 -0.9573 5.6371 H 1 UNCH 0.0000 18 H21 -1.7329 -3.0252 6.5783 H 1 UNCH 0.0000 19 H22 -0.4931 -2.7762 7.8309 H 1 UNCH 0.0000 20 H23 -2.1434 -3.2652 8.2606 H 1 UNCH 0.0000 21 H3 0.9437 1.1653 9.0042 H 1 UNCH 0.0000 22 H6 -4.3050 1.2409 8.5805 H 1 UNCH 0.1500 23 H7 -4.3140 3.7329 8.5083 H 1 UNCH 0.1500 24 H8 -2.2418 5.0018 8.9926 H 1 UNCH 0.1500 25 H9 -0.1385 3.8139 9.5582 H 1 UNCH 0.1500 26 H101 0.9696 2.1345 11.3423 H 1 UNCH 0.0000 27 H102 -0.1881 0.8916 11.8564 H 1 UNCH 0.0000 28 H103 1.4263 0.4166 11.3477 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 2 9 1 5 3 7 1 6 4 5 1 7 4 6 1 8 5 15 1 9 5 16 1 10 5 17 1 11 6 18 1 12 6 19 1 13 6 20 1 14 7 8 1 15 7 14 1 16 7 21 1 17 8 9 2 18 8 13 1 19 9 10 1 20 10 11 2 21 10 22 1 22 11 12 1 23 11 23 1 24 12 13 2 25 12 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 14 28 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-DIMETHYLAMINO-3-METHYL-3H-2,1LAMBDA-5--BENZOXAPHOSPHOLE 1 @MOLECULE FAMYUN 12 12 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 -0.0296 2.1529 5.7552 BR 1 FAMY 0.0060 2 N1 0.0456 3.5520 6.9901 N.3 1 FAMY -0.1260 3 C2 0.9251 3.5819 8.0345 C.2 1 FAMY 0.5690 4 O2 1.7707 2.7510 8.3335 O.2 1 FAMY -0.5700 5 C3 0.6980 4.8467 8.8088 C.3 1 FAMY 0.0610 6 C4 -0.4300 5.5514 8.0789 C.3 1 FAMY 0.0610 7 C5 -0.7738 4.6433 6.9353 C.2 1 FAMY 0.5690 8 O5 -1.6508 4.8887 6.1196 O.2 1 FAMY -0.5700 9 H31 0.4173 4.6061 9.8383 H 1 FAMY 0.0000 10 H32 1.6103 5.4502 8.8094 H 1 FAMY 0.0000 11 H41 -1.3030 5.6809 8.7252 H 1 FAMY 0.0000 12 H42 -0.1099 6.5250 7.6964 H 1 FAMY 0.0000 @BOND 1 1 2 1 2 2 3 am 3 2 7 am 4 3 4 2 5 3 5 1 6 5 6 1 7 5 9 1 8 5 10 1 9 6 7 1 10 6 11 1 11 6 12 1 12 7 8 2 @SUBSTRUCTURE 1 FAMY 1 @COMMENT COMMENT CESIUM TRIS(N-BROMOSUCCINIMIDE) BROMATE @MOLECULE FAPLUD 13 13 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 3.2436 1.0519 2.1639 P 1 FAPL 1.3893 2 N1 2.9360 0.6040 0.5865 N.3 1 FAPL -0.6860 3 N2 2.6688 2.6159 2.0809 N.3 1 FAPL -0.6860 4 N3 1.1804 2.0907 0.3964 N.3 1 FAPL -0.4900 5 C1 1.6449 2.9896 1.3020 C.2 1 FAPL 0.6900 6 C2 1.9005 1.0654 -0.1273 C.2 1 FAPL 0.6900 7 S1 5.1509 1.0503 2.5071 S.3 1 FAPL -0.9273 8 O1 2.3299 0.2654 3.0593 O.2 1 FAPL -0.9500 9 O2 1.1670 4.1228 1.3623 O.2 1 FAPL -0.5700 10 O3 1.6328 0.6165 -1.2421 O.2 1 FAPL -0.5700 11 H1 3.4303 -0.1968 0.2393 H 1 FAPL 0.3700 12 H2 2.9727 3.2480 2.7980 H 1 FAPL 0.3700 13 H3 0.4680 2.4507 -0.2157 H 1 FAPL 0.3700 @BOND 1 1 8 2 2 1 7 1 3 1 3 1 4 1 2 1 5 2 11 1 6 2 6 am 7 3 12 1 8 3 5 am 9 4 13 1 10 4 6 am 11 4 5 am 12 5 9 2 13 6 10 2 @SUBSTRUCTURE 1 FAPL 1 @COMMENT COMMENT POTASSIUM 4,6-DIOXO-2-THIOXO-1,3,5,2LAMBDA-5--TRIAZAPHOSPHI @MOLECULE FARMAM 24 27 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.8578 6.7425 2.1770 C.2 1 UNCH -0.1810 2 C2 7.4655 6.8135 3.4607 C.2 1 UNCH -0.1500 3 C3 7.4134 5.5936 4.2533 C.2 1 UNCH -0.1500 4 C4 7.7483 4.3968 3.7322 C.2 1 UNCH -0.1050 5 C41 8.1655 4.3087 2.3733 C.2 1 UNCH 0.1415 6 N5 8.5391 3.2732 1.6405 N.2 1 UNCH -0.5653 7 C51 8.8206 3.8069 0.4238 C.2 1 UNCH 0.4544 8 N6 9.2479 3.3438 -0.7792 N.2 1 UNCH -0.5653 9 C61 9.3121 4.4229 -1.5409 C.2 1 UNCH 0.1415 10 C7 9.6919 4.5904 -2.9033 C.2 1 UNCH -0.1050 11 C8 9.6720 5.8185 -3.4576 C.2 1 UNCH -0.1500 12 C9 9.2694 6.9932 -2.6978 C.2 1 UNCH -0.1500 13 C10 8.9089 6.8471 -1.4111 C.2 1 UNCH -0.1810 14 N11 8.9309 5.5772 -0.8429 N.3 1 UNCH 0.3342 15 C111 8.6243 5.1481 0.4055 C.2 1 UNCH -0.3032 16 N12 8.2028 5.5047 1.6431 N.3 1 UNCH 0.3342 17 H1 7.9190 7.6086 1.5332 H 1 UNCH 0.1500 18 H2 7.1859 7.7529 3.9260 H 1 UNCH 0.1500 19 H3 7.0935 5.6744 5.2882 H 1 UNCH 0.1500 20 H4 7.7101 3.4871 4.3207 H 1 UNCH 0.1500 21 H7 9.9914 3.7143 -3.4674 H 1 UNCH 0.1500 22 H8 9.9593 5.9599 -4.4955 H 1 UNCH 0.1500 23 H9 9.2700 7.9605 -3.1891 H 1 UNCH 0.1500 24 H10 8.5996 7.6764 -0.7905 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 1 16 1 3 1 17 1 4 2 3 1 5 2 18 1 6 3 4 2 7 3 19 1 8 4 5 1 9 4 20 1 10 5 6 2 11 5 16 am 12 6 7 1 13 7 8 1 14 7 15 2 15 8 9 2 16 9 10 1 17 9 14 am 18 10 11 2 19 10 21 1 20 11 12 1 21 11 22 1 22 12 13 2 23 12 23 1 24 13 14 1 25 13 24 1 26 14 15 1 27 15 16 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT PYRIDO(1'',2''.1',2')IMIDAZO(4',5'.4,5)IMIDAZO(1,2-A)PYRIDI @MOLECULE FARSOG 22 24 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 3.0494 6.2166 2.6180 S.3 1 FARS 0.4414 2 N1 3.5017 4.9517 1.6328 N.2 1 FARS -0.5095 3 C1 3.9948 5.5014 0.5198 C.2 1 FARS 0.2428 4 C2 4.0018 6.9660 0.5350 C.2 1 FARS 0.2428 5 N2 3.5138 7.4973 1.6592 N.2 1 FARS -0.5095 6 C3 4.5309 4.7412 -0.6045 C.2 1 FARS 0.0920 7 C4 4.5452 7.7441 -0.5735 C.2 1 FARS 0.0920 8 C5 4.1708 3.4612 -0.8952 C.2 1 FARS 0.1300 9 C6 4.1974 9.0332 -0.8376 C.2 1 FARS 0.1300 10 C7 3.1957 2.7427 -0.1396 C.1 1 FARS 0.4921 11 C8 3.2291 9.7452 -0.0672 C.1 1 FARS 0.4921 12 N3 2.3866 2.1392 0.4328 N.1 1 FARS -0.5571 13 N4 2.4257 10.3444 0.5176 N.1 1 FARS -0.5571 14 C1B 5.4897 5.5140 -1.3874 C.2 1 FARS 0.2428 15 C2B 5.4967 6.9786 -1.3723 C.2 1 FARS 0.2428 16 C7B 4.6761 2.7551 -2.0284 C.1 1 FARS 0.4921 17 C8B 4.7095 9.7577 -1.9560 C.1 1 FARS 0.4921 18 N1B 6.4561 4.9766 -2.1367 N.2 1 FARS -0.5095 19 N2B 6.4682 7.5221 -2.1103 N.2 1 FARS -0.5095 20 N3B 5.0424 2.1615 -2.9557 N.1 1 FARS -0.5571 21 N4B 5.0816 10.3668 -2.8709 N.1 1 FARS -0.5571 22 S1B 7.2966 6.2524 -2.8008 S.3 1 FARS 0.4414 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 3 4 1 5 3 6 1 6 4 5 2 7 4 7 1 8 6 8 2 9 6 14 1 10 7 9 2 11 7 15 1 12 8 10 1 13 8 16 1 14 9 11 1 15 9 17 1 16 10 12 3 17 11 13 3 18 14 15 1 19 14 18 2 20 15 19 2 21 16 20 3 22 17 21 3 23 18 22 1 24 19 22 1 @SUBSTRUCTURE 1 FARS 1 @COMMENT COMMENT BIS(1,2,5-THIADIAZOLO)-7,7,8,8-TETRACYANOQUINODIMETHANE @MOLECULE FARWEA 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.6568 0.7261 12.3616 S.2 1 CHGB -0.7500 2 S2 1.2433 2.2362 9.8336 S.3 1 CHGB -0.7500 3 N1 0.2750 3.2697 12.1482 N.2 1 CHGB -0.8080 4 N2 1.4038 5.0238 10.9888 N.3 1 CHGB -0.8500 5 C1 0.7356 2.1515 11.4513 C.2 1 CHGB 0.8580 6 C2 0.5497 4.5080 11.9262 C.2 1 CHGB 0.4390 7 C3 -0.1653 5.5203 12.7953 C.3 1 CHGB 0.0610 8 H1 1.0645 5.8511 10.5188 H 1 CHGB 0.4000 9 H2 1.6442 4.2932 10.3077 H 1 CHGB 0.4000 10 H3 -0.5764 5.0421 13.6889 H 1 CHGB 0.0000 11 H4 -0.9820 5.9683 12.2219 H 1 CHGB 0.0000 12 H5 0.5303 6.3071 13.1009 H 1 CHGB 0.0000 @BOND 1 1 5 2 2 2 5 1 3 3 5 1 4 3 6 2 5 4 6 am 6 4 8 1 7 4 9 1 8 6 7 1 9 7 10 1 10 7 11 1 11 7 12 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT ACETAMIDINIUM N-ACETIMIDOYL DITHIOCARBAMATE @MOLECULE FASGUB 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.5463 0.3289 0.5404 C.2 1 UNCH 0.5500 2 N1 1.5434 1.3597 -0.2700 N.2 1 UNCH -0.5030 3 N2 2.0919 1.1234 -1.4964 N.3 1 UNCH -0.6670 4 N3 2.0938 -0.8999 0.2026 N.3 1 UNCH -0.4610 5 N4 2.5573 -1.7386 1.2500 N.3 1 UNCH -0.7090 6 N5 1.0120 0.3629 1.8160 N.3 1 UNCH -0.4610 7 N6 0.0305 1.3508 2.0810 N.3 1 UNCH -0.7090 8 H1 2.3265 2.0271 -1.9187 H 1 UNCH 0.3600 9 H2 1.3632 0.7533 -2.1153 H 1 UNCH 0.3600 10 H3 2.6813 -0.7669 -0.6259 H 1 UNCH 0.4000 11 H4 2.9079 -2.6179 0.8636 H 1 UNCH 0.3600 12 H5 3.3553 -1.2926 1.7139 H 1 UNCH 0.3600 13 H6 0.8596 -0.5827 2.1719 H 1 UNCH 0.4000 14 H7 0.4372 2.2579 1.8241 H 1 UNCH 0.3600 15 H8 -0.7369 1.2381 1.4124 H 1 UNCH 0.3600 @BOND 1 1 2 2 2 1 4 am 3 1 6 am 4 2 3 1 5 3 8 1 6 3 9 1 7 4 5 1 8 4 10 1 9 5 11 1 10 5 12 1 11 6 7 1 12 6 13 1 13 7 14 1 14 7 15 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,2,3-TRIAMINOGUANIDINE (AT 168 DEG.K) @MOLECULE FASJIS 39 40 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 0.6425 2.5491 8.9461 P 1 FASG 1.4843 2 P2 -2.2869 3.9878 8.5526 P 1 FASG 1.5037 3 S1 2.1081 3.8007 8.5873 S.3 1 FASG -0.6773 4 O1 1.1139 1.1041 9.5138 O.3 1 FASG -0.3537 5 O2 -2.1149 5.0672 7.5255 O.3 1 FASG -0.7000 6 N1 -0.4520 2.1931 7.7057 N.3 1 FASG -0.5379 7 N2 -1.9143 2.4611 7.9884 N.3 1 FASG -0.6279 8 N3 -1.2723 4.2355 9.8558 N.3 1 FASG -0.6279 9 N4 -0.3858 3.0699 10.2002 N.3 1 FASG -0.5379 10 N5 -3.8036 3.8335 9.1728 N.3 1 FASG -0.8079 11 C1 1.7312 0.0980 8.8295 C.2 1 FASG 0.0825 12 C2 1.6539 -1.1639 9.4243 C.2 1 FASG -0.1500 13 C3 2.2494 -2.2701 8.8172 C.2 1 FASG -0.1500 14 C4 2.9323 -2.1155 7.6137 C.2 1 FASG -0.1500 15 C5 3.0216 -0.8553 7.0248 C.2 1 FASG -0.1500 16 C6 2.4240 0.2525 7.6335 C.2 1 FASG -0.1500 17 C7 -0.1819 2.6468 6.3441 C.3 1 FASG 0.2700 18 C8 0.1957 3.3140 11.5155 C.3 1 FASG 0.2700 19 C9 -3.9949 3.1638 10.4542 C.3 1 FASG 0.2700 20 C10 -4.6368 5.0315 9.1219 C.3 1 FASG 0.2700 21 H1 -2.2294 1.7819 8.6753 H 1 FASG 0.3600 22 H2 1.1236 -1.2901 10.3647 H 1 FASG 0.1500 23 H3 2.1816 -3.2493 9.2837 H 1 FASG 0.1500 24 H4 3.4000 -2.9735 7.1377 H 1 FASG 0.1500 25 H5 3.5649 -0.7314 6.0909 H 1 FASG 0.1500 26 H6 2.5389 1.2158 7.1517 H 1 FASG 0.1500 27 H7 -0.6908 5.0442 9.6239 H 1 FASG 0.3600 28 H8 -0.1945 3.7378 6.2625 H 1 FASG 0.0000 29 H9 -0.9155 2.2380 5.6396 H 1 FASG 0.0000 30 H10 0.7967 2.2935 6.0080 H 1 FASG 0.0000 31 H11 0.8461 4.1948 11.5221 H 1 FASG 0.0000 32 H12 -0.5894 3.4589 12.2661 H 1 FASG 0.0000 33 H13 0.7866 2.4506 11.8371 H 1 FASG 0.0000 34 H14 -3.4547 2.2125 10.4835 H 1 FASG 0.0000 35 H15 -5.0512 2.9232 10.6189 H 1 FASG 0.0000 36 H16 -3.6459 3.7789 11.2905 H 1 FASG 0.0000 37 H17 -4.6661 5.4354 8.1046 H 1 FASG 0.0000 38 H18 -4.2531 5.8107 9.7890 H 1 FASG 0.0000 39 H19 -5.6746 4.8120 9.3966 H 1 FASG 0.0000 @BOND 1 1 3 1 2 1 4 1 3 1 6 1 4 1 9 1 5 2 5 1 6 2 7 1 7 2 8 1 8 2 10 1 9 4 11 1 10 6 7 1 11 6 17 1 12 7 21 1 13 8 9 1 14 8 27 1 15 9 18 1 16 10 19 1 17 10 20 1 18 11 12 2 19 11 16 1 20 12 13 1 21 12 22 1 22 13 14 2 23 13 23 1 24 14 15 1 25 14 24 1 26 15 16 2 27 15 25 1 28 16 26 1 29 17 28 1 30 17 29 1 31 17 30 1 32 18 31 1 33 18 32 1 34 18 33 1 35 19 34 1 36 19 35 1 37 19 36 1 38 20 37 1 39 20 38 1 40 20 39 1 @SUBSTRUCTURE 1 FASG 1 @COMMENT COMMENT 1,5-DIMETHYL-3-DIMETHYLAMINO-3-OXO-6-PHENOXY-1,2,4,5-TETRA- @MOLECULE FATLIV 35 37 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -1.8004 -1.7399 9.7905 P 1 FASJ 1.4918 2 O1 -1.1418 -2.1315 11.0846 O.3 1 FASJ -0.7000 3 O2 -0.7659 1.0073 10.4502 O.2 1 FASJ -0.5700 4 O3 0.7598 5.0187 7.6045 O.3 1 FASJ -0.3625 5 N1 -0.8760 -0.6647 8.8871 N.3 1 FASJ -0.6860 6 N2 -3.3191 -1.0947 9.8875 N.3 1 FASJ -0.5839 7 N3 -1.9614 -2.9980 8.7136 N.3 1 FASJ -0.5839 8 C1 -0.5032 0.5654 9.3393 C.2 1 FASJ 0.5438 9 C2 0.2370 1.4180 8.3678 C.2 1 FASJ 0.0862 10 C3 1.0504 0.8668 7.3692 C.2 1 FASJ -0.1500 11 C4 1.7211 1.7064 6.4808 C.2 1 FASJ -0.1500 12 C5 1.5865 3.0906 6.5958 C.2 1 FASJ -0.1500 13 C6 0.7939 3.6515 7.6009 C.2 1 FASJ 0.0825 14 C7 0.1213 2.8118 8.4886 C.2 1 FASJ -0.1500 15 C8 -4.2218 -1.5835 10.9245 C.3 1 FASJ -0.0420 16 C9 -3.6245 -0.2060 11.0052 C.3 1 FASJ -0.0420 17 C10 -0.9533 -4.0535 8.7192 C.3 1 FASJ -0.0420 18 C11 -2.3443 -4.3069 9.2346 C.3 1 FASJ -0.0420 19 C12 0.0213 5.6403 8.6499 C.3 1 FASJ 0.2800 20 H1 -0.8212 -0.8958 7.9117 H 1 FASJ 0.3700 21 H2 1.1959 -0.2062 7.2859 H 1 FASJ 0.1500 22 H3 2.3573 1.2878 5.7049 H 1 FASJ 0.1500 23 H4 2.1137 3.7426 5.9025 H 1 FASJ 0.1500 24 H5 -0.5034 3.2106 9.2824 H 1 FASJ 0.1500 25 H6 -5.2619 -1.6745 10.6414 H 1 FASJ 0.1000 26 H7 -3.8480 -2.3406 11.6028 H 1 FASJ 0.1000 27 H8 -2.8413 -0.0264 11.7330 H 1 FASJ 0.1000 28 H9 -4.2491 0.6457 10.7722 H 1 FASJ 0.1000 29 H10 -0.1465 -3.9777 9.4389 H 1 FASJ 0.1000 30 H11 -0.6856 -4.4623 7.7538 H 1 FASJ 0.1000 31 H12 -2.4842 -4.4019 10.3047 H 1 FASJ 0.1000 32 H13 -3.0256 -4.8787 8.6185 H 1 FASJ 0.1000 33 H14 0.1184 6.7235 8.5288 H 1 FASJ 0.0000 34 H15 -1.0429 5.3918 8.5814 H 1 FASJ 0.0000 35 H16 0.4277 5.3773 9.6322 H 1 FASJ 0.0000 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 3 8 2 6 4 13 1 7 4 19 1 8 5 8 am 9 5 20 1 10 6 15 1 11 6 16 1 12 7 17 1 13 7 18 1 14 8 9 1 15 9 10 2 16 9 14 1 17 10 11 1 18 10 21 1 19 11 12 2 20 11 22 1 21 12 13 1 22 12 23 1 23 13 14 2 24 14 24 1 25 15 16 1 26 15 25 1 27 15 26 1 28 16 27 1 29 16 28 1 30 17 18 1 31 17 29 1 32 17 30 1 33 18 31 1 34 18 32 1 35 19 33 1 36 19 34 1 37 19 35 1 @SUBSTRUCTURE 1 FASJ 1 @COMMENT COMMENT N-(M-METHOXYBENZOYL-N',N',N'',N'')-DIETHYLENE-TRIAMIDO-PHOS @MOLECULE FAXFUF10 15 16 1 0 0 SMALL USER_CHARGES @ATOM 1 O6 6.7532 1.6440 2.9665 O.2 1 FAXF -0.5700 2 N1 6.4663 1.6440 5.2362 N.3 1 FAXF -0.6854 3 N3 8.2142 1.6440 6.7655 N.2 1 FAXF -0.5994 4 N8 10.8489 1.6440 4.5416 N.3 1 FAXF 0.2996 5 N9 10.4287 1.6440 5.8284 N.2 1 FAXF -0.7068 6 C2 6.9287 1.6440 6.4758 C.2 1 FAXF 0.5588 7 C4 9.1100 1.6440 5.7180 C.2 1 FAXF 0.5838 8 C5 8.6643 1.6440 4.3983 C.2 1 FAXF -0.0860 9 C6 7.2794 1.6440 4.0617 C.2 1 FAXF 1.0370 10 C7 9.8129 1.6440 3.6404 C.2 1 FAXF -0.3016 11 H1 5.4648 1.6440 5.0785 H 1 FAXF 0.4500 12 H2 6.2182 1.6440 7.2931 H 1 FAXF 0.1500 13 H3 8.5931 1.6440 7.7060 H 1 FAXF 0.4500 14 H7 9.9927 1.6440 2.5722 H 1 FAXF 0.1500 15 H8 11.8505 1.6440 4.3527 H 1 FAXF 0.2700 @BOND 1 1 9 2 2 2 11 1 3 2 9 am 4 2 6 am 5 3 13 1 6 3 7 am 7 3 6 2 8 4 15 1 9 4 10 1 10 4 5 1 11 5 7 2 12 6 12 1 13 7 8 1 14 8 10 2 15 8 9 1 16 10 14 1 @SUBSTRUCTURE 1 FAXF 1 @COMMENT COMMENT ALLOPURINOL HYDROCHLORIDE (ANTI-HYPERURICEMIA DRUG) PYRAZOL @MOLECULE FAXVAB 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.9770 6.5910 -2.4777 S.1 1 FAXV 1.5760 2 O1 4.0807 6.1929 -3.3175 O.2 1 FAXV -0.6500 3 O2 2.8997 7.9200 -1.9195 O.2 1 FAXV -0.6500 4 O3 1.3882 4.8371 0.4920 O.2 1 FAXV -0.5700 5 N1 1.5830 6.3184 -3.3615 N.3 1 FAXV -0.7570 6 N2 2.7566 5.4839 -1.2508 N.3 1 FAXV -0.7300 7 C1 0.3742 6.3822 -2.6108 C.2 1 FAXV 0.1990 8 C2 -0.7916 6.7898 -3.2667 C.2 1 FAXV -0.1500 9 C3 -2.0158 6.7800 -2.5952 C.2 1 FAXV -0.1500 10 C4 -2.0856 6.3331 -1.2776 C.2 1 FAXV -0.1500 11 C5 -0.9321 5.8828 -0.6344 C.2 1 FAXV -0.1500 12 C6 0.3011 5.8921 -1.3045 C.2 1 FAXV 0.0862 13 C7 1.5004 5.3713 -0.6053 C.2 1 FAXV 0.7201 14 C8 3.9878 5.1267 -0.5217 C.3 1 FAXV 0.3557 15 H1 1.6035 6.8718 -4.2174 H 1 FAXV 0.4200 16 H2 -0.7615 7.1216 -4.3014 H 1 FAXV 0.1500 17 H3 -2.9179 7.1132 -3.1039 H 1 FAXV 0.1500 18 H4 -3.0395 6.3218 -0.7545 H 1 FAXV 0.1500 19 H5 -1.0000 5.5158 0.3886 H 1 FAXV 0.1500 20 H6 4.2162 5.8888 0.2293 H 1 FAXV 0.0000 21 H7 3.8582 4.1633 -0.0178 H 1 FAXV 0.0000 22 H8 4.8425 5.0137 -1.1943 H 1 FAXV 0.0000 @BOND 1 1 6 1 2 1 5 1 3 1 3 2 4 1 2 2 5 4 13 2 6 5 15 1 7 5 7 1 8 6 14 1 9 6 13 am 10 7 12 1 11 7 8 2 12 8 16 1 13 8 9 1 14 9 17 1 15 9 10 2 16 10 18 1 17 10 11 1 18 11 19 1 19 11 12 2 20 12 13 1 21 14 22 1 22 14 21 1 23 14 20 1 @SUBSTRUCTURE 1 FAXV 1 @COMMENT COMMENT 3-ISOPROPYL-1H-2,1,3-BENZOTHIADIAZIN-4(3H)-ONE 2,2-DIOXIDE @MOLECULE FAXVEF 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 4.8391 5.3110 8.1200 N.2 1 FAXV -0.2100 2 C2 4.7012 4.6073 9.2693 C.2 1 FAXV 0.2110 3 C3 3.4724 4.5369 9.9146 C.2 1 FAXV -0.1500 4 C4 2.3803 5.2027 9.3744 C.2 1 FAXV -0.1500 5 C5 2.5373 5.9284 8.2012 C.2 1 FAXV -0.1500 6 C6 3.7839 5.9727 7.5879 C.2 1 FAXV 0.2110 7 C7 6.1661 5.3847 7.4610 C.3 1 FAXV 0.4880 8 C8 6.4663 4.0998 6.6942 C.3 1 FAXV 0.0000 9 C9 5.5524 3.8947 5.4851 C.3 1 FAXV 0.0000 10 C10 5.9522 2.6609 4.6905 C.3 1 FAXV 0.0000 11 H2 5.5809 4.1041 9.6607 H 1 FAXV 0.1500 12 H3 3.3664 3.9669 10.8353 H 1 FAXV 0.1500 13 H4 1.4100 5.1580 9.8677 H 1 FAXV 0.1500 14 H5 1.6916 6.4576 7.7668 H 1 FAXV 0.1500 15 H6 3.9457 6.5288 6.6688 H 1 FAXV 0.1500 16 H71 6.9054 5.5475 8.2540 H 1 FAXV 0.0000 17 H72 6.1852 6.2618 6.8053 H 1 FAXV 0.0000 18 H81 6.3889 3.2332 7.3613 H 1 FAXV 0.0000 19 H82 7.5072 4.1433 6.3509 H 1 FAXV 0.0000 20 H91 5.5959 4.7729 4.8307 H 1 FAXV 0.0000 21 H92 4.5130 3.7799 5.8105 H 1 FAXV 0.0000 22 H101 5.2850 2.5300 3.8328 H 1 FAXV 0.0000 23 H102 6.9759 2.7514 4.3133 H 1 FAXV 0.0000 24 H103 5.8917 1.7597 5.3089 H 1 FAXV 0.0000 @BOND 1 1 7 1 2 1 6 2 3 1 2 1 4 2 11 1 5 2 3 2 6 3 12 1 7 3 4 1 8 4 13 1 9 4 5 2 10 5 14 1 11 5 6 1 12 6 15 1 13 7 17 1 14 7 16 1 15 7 8 1 16 8 19 1 17 8 18 1 18 8 9 1 19 9 21 1 20 9 20 1 21 9 10 1 22 10 24 1 23 10 23 1 24 10 22 1 @SUBSTRUCTURE 1 FAXV 1 @COMMENT COMMENT N-N-BUTYLPYRIDINIUM CHLORIDE @MOLECULE FAXVIJ 26 28 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.8032 3.2932 4.3071 C.2 1 FAXV -0.1810 2 C2 2.3093 2.1546 3.7916 C.2 1 FAXV -0.1500 3 C3 1.1880 1.5082 4.4482 C.2 1 FAXV -0.1500 4 C4 0.6280 2.0337 5.5531 C.2 1 FAXV -0.1050 5 C41 1.1377 3.2458 6.0996 C.2 1 FAXV 0.1415 6 N5 0.7329 3.9468 7.1339 N.2 1 FAXV -0.5653 7 C51 1.5771 5.0185 7.1971 C.2 1 FAXV 0.2272 8 C6 1.5589 6.0790 8.1198 C.2 1 FAXV -0.1500 9 C7 2.5171 7.1033 8.0350 C.2 1 FAXV -0.1435 10 C71 2.4795 8.2585 9.0067 C.3 1 FAXV 1.1635 11 F1 1.9770 7.9187 10.2244 F 1 FAXV -0.3400 12 F2 3.7127 8.7843 9.2450 F 1 FAXV -0.3400 13 F3 1.7136 9.2861 8.5524 F 1 FAXV -0.3400 14 C8 3.4828 7.0528 7.0203 C.2 1 FAXV -0.1500 15 C9 3.5157 5.9889 6.0965 C.2 1 FAXV 0.1330 16 N9 4.5840 6.0081 5.1176 N.2 1 FAXV 0.9070 17 O91 4.6373 6.9858 4.3620 O.3 1 FAXV -0.5200 18 O92 5.3654 5.0496 5.1204 O.2 1 FAXV -0.5200 19 C91 2.5425 4.9786 6.1890 C.2 1 FAXV -0.1516 20 N10 2.2333 3.8369 5.4635 N.3 1 FAXV 0.3342 21 H1 3.6342 3.8028 3.8412 H 1 FAXV 0.1500 22 H2 2.7254 1.7034 2.8964 H 1 FAXV 0.1500 23 H3 0.8094 0.5848 4.0197 H 1 FAXV 0.1500 24 H4 -0.2124 1.5571 6.0454 H 1 FAXV 0.1500 25 H6 0.7927 6.0898 8.8924 H 1 FAXV 0.1500 26 H8 4.2267 7.8496 6.9515 H 1 FAXV 0.1500 @BOND 1 1 21 1 2 1 20 1 3 1 2 2 4 2 22 1 5 2 3 1 6 3 23 1 7 3 4 2 8 4 24 1 9 4 5 1 10 5 20 am 11 5 6 2 12 6 7 1 13 7 19 2 14 7 8 1 15 8 25 1 16 8 9 2 17 9 14 1 18 9 10 1 19 10 13 1 20 10 12 1 21 10 11 1 22 14 26 1 23 14 15 2 24 15 19 1 25 15 16 1 26 16 18 2 27 16 17 1 28 19 20 1 @SUBSTRUCTURE 1 FAXV 1 @COMMENT COMMENT 9-NITRO-7-TRIFLUOROMETHYLPYRIDO(1,2-A)BENZIMIDAZOLE (AT 123 @MOLECULE FAZBAJ 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.8179 10.7797 1.4769 S.3 1 FAZB -0.3310 2 O1 0.5692 8.6464 3.0858 O.3 1 FAZB -0.8500 3 C1 0.3748 9.8957 3.0041 C.2 1 FAZB -0.0490 4 C2 -0.1561 10.6940 3.9810 C.2 1 FAZB 0.1300 5 C3 -0.3625 12.1034 3.8564 C.1 1 FAZB 0.4921 6 C4 -0.5538 10.1397 5.2421 C.1 1 FAZB 0.4921 7 N3 -0.5541 13.2512 3.8141 N.1 1 FAZB -0.5571 8 N4 -0.9074 9.7925 6.2963 N.1 1 FAZB -0.5571 9 C5 1.4685 9.4448 0.4433 C.3 1 FAZB 0.2300 10 H1 2.3486 8.9841 0.9009 H 1 FAZB 0.0000 11 H2 0.7048 8.6859 0.2514 H 1 FAZB 0.0000 12 H3 1.7727 9.8655 -0.5195 H 1 FAZB 0.0000 @BOND 1 1 3 1 2 1 9 1 3 2 3 1 4 3 4 2 5 4 5 1 6 4 6 1 7 5 7 3 8 6 8 3 9 9 10 1 10 9 11 1 11 9 12 1 @SUBSTRUCTURE 1 FAZB 1 @COMMENT COMMENT POTASSIUM 1,1-DICYANO-3-THIA-BUT-1-EN-2-OLATE @MOLECULE FAZKUM 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 5.3681 0.2721 3.2548 CL 1 UNCH -0.1400 2 CL2 5.2602 0.0678 -1.2213 CL 1 UNCH -0.3701 3 CL3 6.7938 2.8342 -0.1351 CL 1 UNCH -0.3701 4 CL4 3.7611 2.0841 0.9086 CL 1 UNCH -0.3701 5 SI1 5.5554 1.3045 0.3608 SI 1 UNCH 1.3393 6 C1 6.3370 0.3246 1.7529 C.2 1 UNCH -0.0890 7 C1B 7.5380 -0.3246 1.7108 C.2 1 UNCH -0.0890 8 CL1B 8.5069 -0.2721 0.2089 CL 1 UNCH -0.1400 9 SI1B 8.3196 -1.3045 3.1029 SI 1 UNCH 1.3393 10 CL2B 8.6148 -0.0678 4.6850 CL 1 UNCH -0.3701 11 CL3B 7.0812 -2.8342 3.5988 CL 1 UNCH -0.3701 12 CL4B 10.1139 -2.0841 2.5551 CL 1 UNCH -0.3701 @BOND 1 1 6 1 2 2 5 1 3 3 5 1 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 7 9 1 9 9 10 1 10 9 11 1 11 9 12 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT TRANS-1,2-DICHLORO-1,2-BIS(TRICHLOROSILYL)-ETHENE (AT -40 D @MOLECULE FBATNB 32 32 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.2215 1.3527 1.6487 C.2 1 FBAT 0.1000 2 C2 4.9208 1.7541 -1.0093 C.3 1 FBAT 0.0000 3 C3 4.1922 0.5252 2.2571 C.2 1 FBAT 0.1330 4 C4 3.8797 -0.6462 2.9824 C.2 1 FBAT -0.1500 5 C5 2.5452 -1.0131 3.1483 C.2 1 FBAT 0.1330 6 C6 1.5340 -0.2123 2.6235 C.2 1 FBAT -0.1500 7 C7 1.8865 0.9506 1.9084 C.2 1 FBAT 0.1330 8 C8 3.6619 2.5134 -0.5784 C.3 1 FBAT 0.3691 9 C9 2.4510 1.9236 -1.3163 C.3 1 FBAT 0.0000 10 C10 3.8004 3.9877 -1.0127 C.3 1 FBAT 0.0000 11 F1 4.6521 3.0952 1.4545 F 1 FBAT -0.0530 12 H1 4.6826 -1.2452 3.4152 H 1 FBAT 0.1500 13 H2 5.8159 2.1430 -0.5132 H 1 FBAT 0.0000 14 H3 5.0849 1.8456 -2.0896 H 1 FBAT 0.0000 15 H4 0.4832 -0.4624 2.7744 H 1 FBAT 0.1500 16 H5 1.5389 2.4898 -1.1027 H 1 FBAT 0.0000 17 H6 2.5996 1.9542 -2.4023 H 1 FBAT 0.0000 18 H7 2.2789 0.8767 -1.0452 H 1 FBAT 0.0000 19 H8 4.6806 4.4582 -0.5598 H 1 FBAT 0.0000 20 H9 2.9249 4.5724 -0.7066 H 1 FBAT 0.0000 21 H10 3.9009 4.0761 -2.1004 H 1 FBAT 0.0000 22 H11 4.8366 0.6852 -0.7895 H 1 FBAT 0.0000 23 N1 3.4633 2.5102 0.8981 N.3 1 FBAT -0.4161 24 N2 5.6089 0.8285 2.2125 N.2 1 FBAT 0.9070 25 N3 2.2053 -2.2277 3.9006 N.2 1 FBAT 0.9070 26 N4 0.7710 1.7883 1.4929 N.2 1 FBAT 0.9070 27 O1 6.2725 0.2500 1.3439 O.3 1 FBAT -0.5200 28 O2 6.0536 1.5556 3.1082 O.2 1 FBAT -0.5200 29 O3 3.1416 -2.9230 4.3137 O.3 1 FBAT -0.5200 30 O4 1.0053 -2.4771 4.0691 O.2 1 FBAT -0.5200 31 O5 -0.0655 1.2610 0.7477 O.3 1 FBAT -0.5200 32 O6 0.7141 2.9350 1.9502 O.2 1 FBAT -0.5200 @BOND 1 1 23 1 2 1 7 2 3 1 3 1 4 2 22 1 5 2 14 1 6 2 13 1 7 2 8 1 8 3 24 1 9 3 4 2 10 4 12 1 11 4 5 1 12 5 25 1 13 5 6 2 14 6 15 1 15 6 7 1 16 7 26 1 17 8 23 1 18 8 10 1 19 8 9 1 20 9 18 1 21 9 17 1 22 9 16 1 23 10 21 1 24 10 20 1 25 10 19 1 26 11 23 1 27 24 28 2 28 24 27 1 29 25 30 2 30 25 29 1 31 26 32 2 32 26 31 1 @SUBSTRUCTURE 1 FBAT 1 @COMMENT COMMENT 1-(N-FLUORO-N-T-BUTYL)AMINO-2,4,6-TRINITROBENZENE @MOLECULE FECXEQ 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.8289 2.9791 4.2466 C.2 1 UNCH 0.3900 2 C2 3.3497 2.8789 4.4138 C.2 1 UNCH 0.5556 3 C3 2.7895 1.5119 4.6520 C.2 1 UNCH 0.0144 4 C4 3.3529 0.7588 5.7589 C.2 1 UNCH -0.1500 5 C5 4.4360 1.0991 6.4707 C.2 1 UNCH -0.0500 6 C6 1.7527 1.0941 3.8800 C.2 1 UNCH -0.2764 7 C7 1.1958 1.8918 2.7171 C.3 1 UNCH 0.1382 8 C8 1.0180 -0.2176 4.0432 C.3 1 UNCH 0.1382 9 C9 6.4016 2.3033 7.3407 C.3 1 UNCH 0.3691 10 N1 5.3413 2.1418 6.3326 N.3 1 UNCH -0.4271 11 N2 5.7273 2.6465 5.1183 N.2 1 UNCH -0.4920 12 O1 2.6804 3.8957 4.2808 O.2 1 UNCH -0.5700 13 H1 5.1412 3.3923 3.2755 H 1 UNCH 0.0600 14 H4 2.8277 -0.1303 6.0894 H 1 UNCH 0.1500 15 H5 4.6781 0.4766 7.3316 H 1 UNCH 0.1500 16 H71 1.8994 2.6239 2.3128 H 1 UNCH 0.0000 17 H72 0.2798 2.4085 3.0204 H 1 UNCH 0.0000 18 H73 0.9510 1.2260 1.8815 H 1 UNCH 0.0000 19 H81 1.3611 -0.8328 4.8755 H 1 UNCH 0.0000 20 H82 1.1252 -0.8219 3.1357 H 1 UNCH 0.0000 21 H83 -0.0488 -0.0271 4.2043 H 1 UNCH 0.0000 22 H91 5.9926 2.2094 8.3527 H 1 UNCH 0.0000 23 H92 6.8601 3.2955 7.2631 H 1 UNCH 0.0000 24 H93 7.1800 1.5453 7.2016 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 11 2 3 1 13 1 4 2 3 1 5 2 12 2 6 3 4 1 7 3 6 2 8 4 5 2 9 4 14 1 10 5 10 1 11 5 15 1 12 6 7 1 13 6 8 1 14 7 16 1 15 7 17 1 16 7 18 1 17 8 19 1 18 8 20 1 19 8 21 1 20 9 10 1 21 9 22 1 22 9 23 1 23 9 24 1 24 10 11 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4,5-DIHYDRO-5-ISOPROPYLIDENE-1-METHYL-1H-1,2-DIAZEPIN-4-ONE @MOLECULE FEGSEP 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -0.6778 1.1572 7.7803 P 1 UNCH 1.2424 2 O1 0.8565 1.0196 7.3344 O.3 1 UNCH -0.7712 3 O2 -1.3885 0.4642 6.5190 O.3 1 UNCH -0.7712 4 O3 -1.1233 2.5660 7.9788 O.3 1 UNCH -0.7000 5 O4 -4.0773 0.6985 10.4562 O.2 1 UNCH -0.5700 6 N1 -2.3157 -0.2762 9.3364 N.3 1 UNCH -0.7301 7 C1 -0.9130 0.0127 9.1530 C.3 1 UNCH 0.3001 8 C2 -0.5140 0.5767 10.5059 C.3 1 UNCH 0.0000 9 C3 -1.7732 1.2971 10.9875 C.3 1 UNCH 0.0610 10 C4 -2.8813 0.5653 10.2730 C.2 1 UNCH 0.5690 11 H1 1.2606 0.1392 7.4409 H 1 UNCH 0.5000 12 H2 -1.4370 1.0897 5.7685 H 1 UNCH 0.5000 13 H3 -0.3965 -0.9268 8.9350 H 1 UNCH 0.0000 14 H4 -2.9161 -0.6526 8.6095 H 1 UNCH 0.3700 15 H5 0.3545 1.2395 10.4595 H 1 UNCH 0.0000 16 H6 -0.2834 -0.2423 11.1987 H 1 UNCH 0.0000 17 H7 -1.7807 2.3462 10.6789 H 1 UNCH 0.0000 18 H8 -1.8907 1.2218 12.0712 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 7 1 5 2 11 1 6 3 12 1 7 5 10 2 8 6 7 1 9 6 10 am 10 6 14 1 11 7 8 1 12 7 13 1 13 8 9 1 14 8 15 1 15 8 16 1 16 9 10 1 17 9 17 1 18 9 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-OXO-2-PYRROLIDINYL-PHOSPHONIC ACID @MOLECULE FEHDAX 14 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6760 2.6762 0.8913 C.2 1 UNCH -0.0800 2 C2 0.1919 3.4858 1.9428 C.3 1 UNCH -0.0600 3 C3 1.6972 3.0280 1.7919 C.3 1 UNCH -0.1600 4 C4 0.3926 2.0279 -0.2173 C.2 1 UNCH -0.3000 5 C5 -0.6235 2.8634 3.0037 C.2 1 UNCH 0.6300 6 O1 -0.2448 2.8230 4.1656 O.2 1 UNCH -0.5700 7 N1 -1.8306 2.3699 2.6100 N.3 1 UNCH -0.8000 8 H1 -0.0244 4.5234 1.7241 H 1 UNCH 0.1000 9 H2 2.0638 2.2595 2.4595 H 1 UNCH 0.1000 10 H3 2.4176 3.7660 1.4689 H 1 UNCH 0.1000 11 H4 -0.6117 2.0134 -0.6241 H 1 UNCH 0.1500 12 H5 1.1658 1.4921 -0.7581 H 1 UNCH 0.1500 13 H6 -2.0780 2.2896 1.6349 H 1 UNCH 0.3700 14 H7 -2.3713 1.8631 3.2972 H 1 UNCH 0.3700 @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 2 3 1 5 2 5 1 6 2 8 1 7 3 9 1 8 3 10 1 9 4 11 1 10 4 12 1 11 5 6 2 12 5 7 am 13 7 13 1 14 7 14 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT METHYLENECYCLOPROPANE-2-CARBOXAMIDE @MOLECULE FEJJEJ 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.9647 5.8810 0.4170 O.2 1 UNCH -0.5700 2 C1 0.7759 5.4481 -0.6979 C.2 1 UNCH 0.7010 3 C2 1.1305 4.2360 -1.4336 C.2 1 UNCH -0.1750 4 C3 0.0653 4.6405 -2.4446 C.3 1 UNCH 0.3630 5 N1 0.0453 5.9224 -1.7367 N.3 1 UNCH -0.6550 6 C4 1.8721 3.2087 -1.2183 C.1 1 UNCH -0.0990 7 C5 2.6220 2.1735 -0.9951 C.2 1 UNCH -0.2350 8 C6 -1.2591 3.8766 -2.3668 C.3 1 UNCH 0.1435 9 C7 -2.3364 4.5922 -3.1478 C.2 1 UNCH -0.1435 10 C8 -2.3566 4.5382 -4.5484 C.2 1 UNCH -0.1500 11 C9 -3.3424 5.2152 -5.2678 C.2 1 UNCH -0.1500 12 C10 -4.3166 5.9507 -4.5958 C.2 1 UNCH -0.1500 13 C11 -4.3079 6.0085 -3.2037 C.2 1 UNCH -0.1500 14 C12 -3.3231 5.3327 -2.4817 C.2 1 UNCH -0.1500 15 H1 -0.7502 6.5012 -1.5110 H 1 UNCH 0.3700 16 H2 0.4332 4.7590 -3.4718 H 1 UNCH 0.0000 17 H3 2.9196 1.5171 -1.8045 H 1 UNCH 0.1500 18 H4 2.9827 1.9610 0.0053 H 1 UNCH 0.1500 19 H5 -1.5834 3.7406 -1.3265 H 1 UNCH 0.0000 20 H6 -1.1345 2.8668 -2.7785 H 1 UNCH 0.0000 21 H7 -1.6056 3.9673 -5.0902 H 1 UNCH 0.1500 22 H8 -3.3514 5.1680 -6.3538 H 1 UNCH 0.1500 23 H9 -5.0847 6.4764 -5.1571 H 1 UNCH 0.1500 24 H10 -5.0711 6.5785 -2.6798 H 1 UNCH 0.1500 25 H11 -3.3369 5.3849 -1.3950 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 2 3 1 3 2 5 am 4 3 4 1 5 3 6 2 6 4 5 1 7 4 8 1 8 4 16 1 9 5 15 1 10 6 7 2 11 7 17 1 12 7 18 1 13 8 9 1 14 8 19 1 15 8 20 1 16 9 10 2 17 9 14 1 18 10 11 1 19 10 21 1 20 11 12 2 21 11 22 1 22 12 13 1 23 12 23 1 24 13 14 2 25 13 24 1 26 14 25 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4-BENZYL-3-VINYLIDENE-AZETIDIN-2-ONE @MOLECULE FEJKIO 38 40 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0324 0.7694 8.3422 N.3 1 CHGB -0.9590 2 C1 -0.3043 1.2439 9.7526 C.3 1 CHGB 0.5030 3 C2 -1.0858 1.0714 7.3484 C.3 1 CHGB 0.5030 4 C3 1.3602 1.3361 7.8453 C.3 1 CHGB 0.5980 5 C4 2.5450 0.8759 8.6298 C.3 1 CHGB -0.1950 6 C5 3.0877 1.6768 9.7889 C.3 1 CHGB -0.2000 7 C6 3.8540 1.6127 8.4976 C.3 1 CHGB -0.2000 8 H1 0.1835 -0.2506 8.3654 H 1 CHGB 0.4500 9 H2 0.4894 0.8973 10.4194 H 1 CHGB 0.0000 10 H3 -0.3239 2.3388 9.7284 H 1 CHGB 0.0000 11 H4 -0.8028 0.6200 6.3922 H 1 CHGB 0.0000 12 H5 -1.1351 2.1609 7.2436 H 1 CHGB 0.0000 13 H6 1.2602 2.4279 7.8446 H 1 CHGB 0.0000 14 H7 1.4693 0.9963 6.8093 H 1 CHGB 0.0000 15 H8 2.6225 -0.2063 8.6700 H 1 CHGB 0.1000 16 H9 3.5113 1.1459 10.6372 H 1 CHGB 0.1000 17 H10 2.6552 2.6367 10.0495 H 1 CHGB 0.1000 18 H11 4.7745 1.0346 8.4862 H 1 CHGB 0.1000 19 H12 3.9103 2.5151 7.8968 H 1 CHGB 0.1000 20 C2B -1.6648 0.6800 10.2314 C.3 1 CHGB 0.5030 21 C1B -2.4462 0.5075 7.8273 C.3 1 CHGB 0.5030 22 N1B -2.7829 0.9820 9.2375 N.3 1 CHGB -0.9590 23 H4B -1.9478 1.1314 11.1876 H 1 CHGB 0.0000 24 H5B -1.6154 -0.4095 10.3362 H 1 CHGB 0.0000 25 H2B -3.2399 0.8541 7.1604 H 1 CHGB 0.0000 26 H3B -2.4266 -0.5874 7.8514 H 1 CHGB 0.0000 27 C3B -4.1107 0.4153 9.7345 C.3 1 CHGB 0.5980 28 H1B -2.9340 2.0020 9.2144 H 1 CHGB 0.4500 29 C4B -5.2955 0.8755 8.9500 C.3 1 CHGB -0.1950 30 H6B -4.0107 -0.6765 9.7352 H 1 CHGB 0.0000 31 H7B -4.2199 0.7551 10.7705 H 1 CHGB 0.0000 32 C5B -5.8383 0.0746 7.7909 C.3 1 CHGB -0.2000 33 C6B -6.6045 0.1387 9.0822 C.3 1 CHGB -0.2000 34 H8B -5.3730 1.9577 8.9098 H 1 CHGB 0.1000 35 H9B -6.2618 0.6055 6.9426 H 1 CHGB 0.1000 36 H10B -5.4057 -0.8853 7.5303 H 1 CHGB 0.1000 37 H11B -7.5251 0.7168 9.0936 H 1 CHGB 0.1000 38 H12B -6.6609 -0.7637 9.6830 H 1 CHGB 0.1000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 8 1 5 2 9 1 6 2 10 1 7 2 20 1 8 3 11 1 9 3 12 1 10 3 21 1 11 4 5 1 12 4 13 1 13 4 14 1 14 5 6 1 15 5 7 1 16 5 15 1 17 6 7 1 18 6 16 1 19 6 17 1 20 7 18 1 21 7 19 1 22 20 22 1 23 20 23 1 24 20 24 1 25 21 22 1 26 21 25 1 27 21 26 1 28 22 27 1 29 22 28 1 30 27 29 1 31 27 30 1 32 27 31 1 33 29 32 1 34 29 33 1 35 29 34 1 36 32 33 1 37 32 35 1 38 32 36 1 39 33 37 1 40 33 38 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT 1,4-BIS(CYCLOPROPYLMETHYL)PIPERAZINE DIHYDROCHLORIDE (INOTR @MOLECULE FELYIE 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.2716 1.8212 2.5900 S.2 1 UNCH -0.3800 2 O1 5.9486 1.2800 1.2276 O.3 1 UNCH -0.2800 3 O2 2.5553 1.0620 -2.0254 O.3 1 UNCH -0.6800 4 N1 3.5092 0.4159 0.6220 N.3 1 UNCH -0.7301 5 C1 3.5774 1.2814 1.6954 C.2 1 UNCH 0.5250 6 C2 4.9180 1.7295 2.0230 C.2 1 UNCH 0.0550 7 C3 5.4472 2.5555 3.0026 C.2 1 UNCH -0.1500 8 C4 6.8471 2.6078 2.7954 C.2 1 UNCH -0.1500 9 C5 7.1003 1.8149 1.7040 C.2 1 UNCH -0.0100 10 C6 2.3163 -0.1906 0.0349 C.3 1 UNCH 0.3001 11 C7 1.6421 0.7334 -0.9794 C.3 1 UNCH 0.2800 12 H1 4.8886 3.0621 3.7785 H 1 UNCH 0.1500 13 H2 7.5792 3.1560 3.3718 H 1 UNCH 0.1500 14 H3 8.0001 1.5425 1.1696 H 1 UNCH 0.1500 15 H4 4.4013 0.1782 0.1953 H 1 UNCH 0.3700 16 H5 3.2885 1.5422 -1.6001 H 1 UNCH 0.4000 17 H6 1.6153 -0.4736 0.8253 H 1 UNCH 0.0000 18 H7 2.6596 -1.1020 -0.4662 H 1 UNCH 0.0000 19 H8 1.2988 1.6656 -0.5213 H 1 UNCH 0.0000 20 H9 0.7791 0.2336 -1.4292 H 1 UNCH 0.0000 @BOND 1 1 5 2 2 2 6 1 3 2 9 1 4 3 11 1 5 3 16 1 6 4 5 1 7 4 10 1 8 4 15 1 9 5 6 1 10 6 7 2 11 7 8 1 12 7 12 1 13 8 9 2 14 8 13 1 15 9 14 1 16 10 11 1 17 10 17 1 18 10 18 1 19 11 19 1 20 11 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-(2-HYDROXYETHYL)-2-THIOFURAMIDE @MOLECULE FELYUQ 25 25 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 6.7197 3.6128 2.7664 C.2 1 FELY 0.1170 2 C2 5.8908 2.6922 3.4209 C.2 1 FELY -0.1500 3 C3 4.4918 2.7927 3.3581 C.2 1 FELY -0.1500 4 C4 3.8900 3.8232 2.6338 C.2 1 FELY 0.0862 5 C5 4.7036 4.7487 1.9745 C.2 1 FELY -0.1500 6 C6 6.0989 4.6435 2.0416 C.2 1 FELY -0.1500 7 C7 2.4082 3.9742 2.5343 C.2 1 FELY 0.4228 8 O1 1.9301 4.8629 1.8322 O.2 1 FELY -0.5700 9 C8 1.5245 3.0239 3.2991 C.3 1 FELY 0.0610 10 N1 8.1392 3.5274 2.8062 N.3 1 FELY -0.1415 11 O2 8.8250 4.5325 2.0812 O.3 1 FELY -0.4355 12 C9 8.9251 2.6838 3.5831 C.2 1 FELY 0.5690 13 O3 8.5161 1.7743 4.3051 O.2 1 FELY -0.5700 14 C10 10.4126 2.9389 3.4868 C.3 1 FELY 0.0610 15 H1 6.3006 1.8654 3.9943 H 1 FELY 0.1500 16 H2 3.9042 2.0465 3.8855 H 1 FELY 0.1500 17 H3 4.2586 5.5646 1.4068 H 1 FELY 0.1500 18 H4 6.6867 5.3990 1.5255 H 1 FELY 0.1500 19 H5 1.7463 3.0751 4.3682 H 1 FELY 0.0000 20 H6 0.4786 3.3142 3.1584 H 1 FELY 0.0000 21 H7 1.6496 2.0056 2.9221 H 1 FELY 0.0000 22 H8 8.8596 4.1277 1.1945 H 1 FELY 0.4000 23 H9 10.7526 2.8084 2.4558 H 1 FELY 0.0000 24 H10 10.6465 3.9463 3.8417 H 1 FELY 0.0000 25 H11 10.9464 2.2210 4.1171 H 1 FELY 0.0000 @BOND 1 1 10 1 2 1 6 2 3 1 2 1 4 2 15 1 5 2 3 2 6 3 16 1 7 3 4 1 8 4 7 1 9 4 5 2 10 5 17 1 11 5 6 1 12 6 18 1 13 7 9 1 14 7 8 2 15 9 21 1 16 9 20 1 17 9 19 1 18 10 12 am 19 10 11 1 20 11 22 1 21 12 14 1 22 12 13 2 23 14 25 1 24 14 24 1 25 14 23 1 @SUBSTRUCTURE 1 FELY 1 @COMMENT COMMENT N-(4-ACETYLPHENYL)ACETOHYDROXAMIC ACID (AT 138 DEG.K, THERA @MOLECULE FEMGEJ 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 5.5549 2.6346 4.2753 O.2 1 FEMG -0.9000 2 O2 6.8598 1.5739 5.7802 O.3 1 FEMG -0.9000 3 C1 4.1703 0.7944 6.9392 C.3 1 FEMG -0.0600 4 C2 3.9052 -0.5377 7.4930 C.2 1 FEMG -0.1900 5 C3 2.7924 -1.0586 8.0338 C.2 1 FEMG -0.2882 6 C4 1.4281 -0.4702 8.2626 C.3 1 FEMG 0.1382 7 C5 1.1252 0.9718 7.8530 C.3 1 FEMG 0.0000 8 C6 0.8762 1.1827 6.3546 C.3 1 FEMG 0.0000 9 C7 2.0331 0.8003 5.4341 C.3 1 FEMG 0.0950 10 C8 3.3111 1.4295 5.8808 C.3 1 FEMG -0.1950 11 C9 4.6497 0.8383 5.4901 C.3 1 FEMG -0.2470 12 C10 5.7627 1.7481 5.1623 C.2 1 FEMG 0.9470 13 H4 4.6717 1.4649 7.6333 H 1 FEMG 0.1000 14 H5 4.7768 -1.1931 7.4550 H 1 FEMG 0.1500 15 H6 2.8737 -2.0909 8.3745 H 1 FEMG 0.1500 16 H7 1.2427 -0.5444 9.3426 H 1 FEMG 0.0000 17 H8 0.6929 -1.1320 7.7873 H 1 FEMG 0.0000 18 H9 0.2070 1.2772 8.3727 H 1 FEMG 0.0000 19 H10 1.9032 1.6505 8.2203 H 1 FEMG 0.0000 20 H11 0.6408 2.2441 6.2022 H 1 FEMG 0.0000 21 H12 -0.0170 0.6236 6.0501 H 1 FEMG 0.0000 22 H13 2.1157 -0.2901 5.3633 H 1 FEMG 0.0000 23 H14 1.8056 1.1483 4.4191 H 1 FEMG 0.0000 24 H15 3.2460 2.5144 5.8684 H 1 FEMG 0.1000 25 H16 4.6228 -0.0869 4.9259 H 1 FEMG 0.1000 @BOND 1 1 12 2 2 2 12 1 3 3 4 1 4 3 10 1 5 3 11 1 6 3 13 1 7 4 5 2 8 4 14 1 9 5 6 1 10 5 15 1 11 6 7 1 12 6 16 1 13 6 17 1 14 7 8 1 15 7 18 1 16 7 19 1 17 8 9 1 18 8 20 1 19 8 21 1 20 9 10 1 21 9 22 1 22 9 23 1 23 10 11 1 24 10 24 1 25 11 12 1 26 11 25 1 @SUBSTRUCTURE 1 FEMG 1 @COMMENT COMMENT (+)-(R)-ALPHA-METHYLBENZYLAMMONIUM (+)-(1R,8S,9R)-BICYCLO(6 @MOLECULE FENCOQ 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 1.6215 6.9878 4.2337 O.3 1 FENC -0.1171 2 O2 1.6215 7.6778 2.0556 O.3 1 FENC -0.6330 3 O3 1.6215 1.2104 3.8906 O.3 1 FENC -0.3370 4 N1 1.6215 6.6985 2.8334 N.2 1 FENC 0.9530 5 N2 1.6215 5.7778 4.9151 N.2 1 FENC -0.4097 6 N3 1.6215 2.5255 3.4082 N.2 1 FENC -0.5130 7 C1 1.6215 5.3735 2.6879 C.2 1 FENC -0.2630 8 C2 1.6215 4.8076 3.9893 C.2 1 FENC 0.2028 9 C3 1.6215 4.7702 1.3478 C.3 1 FENC 0.1810 10 C4 1.6215 3.3948 4.3801 C.2 1 FENC 0.4750 11 C5 1.6215 2.9969 5.8406 C.3 1 FENC 0.0610 12 H1 1.6215 0.6800 3.0711 H 1 FENC 0.4000 13 H2 1.6215 5.5197 0.5501 H 1 FENC 0.0000 14 H3 2.5091 4.1446 1.2089 H 1 FENC 0.0000 15 H4 1.6215 3.8579 6.5116 H 1 FENC 0.0000 16 H5 2.5122 2.3974 6.0521 H 1 FENC 0.0000 17 H3A 0.7339 4.1446 1.2089 H 1 FENC 0.0000 18 H5A 0.7308 2.3974 6.0521 H 1 FENC 0.0000 @BOND 1 1 5 1 2 1 4 1 3 2 4 1 4 3 12 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 10 2 9 7 9 1 10 7 8 1 11 8 10 1 12 9 17 1 13 9 14 1 14 9 13 1 15 10 11 1 16 11 18 1 17 11 16 1 18 11 15 1 @SUBSTRUCTURE 1 FENC 1 @COMMENT COMMENT (E)-4-ACETYL-3-METHYLFUROXAN OXIME @MOLECULE FENHAH 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6606 0.8554 0.5766 C.2 1 UNCH 0.4300 2 N2 -1.2257 -0.3206 1.1587 N.2 1 UNCH -0.5653 3 C3 -2.0902 -1.1979 0.7096 C.2 1 UNCH 0.2981 4 O4 -3.0331 -0.6585 -0.1130 O.3 1 UNCH -0.0191 5 N5 -2.7502 0.7040 -0.2048 N.2 1 UNCH -0.4097 6 C6 -1.0073 2.1624 0.7701 C.2 1 UNCH 0.7160 7 O7 0.0026 2.3182 1.4525 O.2 1 UNCH -0.5700 8 N8 -1.6243 3.2092 0.1036 N.3 1 UNCH -0.7301 9 C9 -1.0594 4.5309 0.0787 C.3 1 UNCH 0.3001 10 C10 -2.1815 -2.6458 0.9627 C.3 1 UNCH 0.1800 11 H8 -2.3870 2.9708 -0.5222 H 1 UNCH 0.3700 12 H91 -1.8451 5.2403 -0.1909 H 1 UNCH 0.0000 13 H92 -0.2649 4.5566 -0.6716 H 1 UNCH 0.0000 14 H93 -0.6443 4.7875 1.0569 H 1 UNCH 0.0000 15 H101 -1.3807 -2.9725 1.6327 H 1 UNCH 0.0000 16 H102 -2.0940 -3.2052 0.0266 H 1 UNCH 0.0000 17 H103 -3.1398 -2.8942 1.4282 H 1 UNCH 0.0000 @BOND 1 1 2 am 2 1 5 2 3 1 6 1 4 2 3 2 5 3 4 1 6 3 10 1 7 4 5 1 8 6 7 2 9 6 8 am 10 8 9 1 11 8 11 1 12 9 12 1 13 9 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 10 17 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N,5-DIMETHYL-1,2,4-OXADIAZOLE-3-CARBOXAMIDE (AT 173 DEG.K) @MOLECULE FENJIR 31 32 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.2210 3.3626 5.2058 S.3 1 UNCH -0.4600 2 C2 1.3296 4.9193 5.4966 C.3 1 UNCH 0.2300 3 C3 1.9368 5.9071 4.5152 C.3 1 UNCH 0.3001 4 N4 2.2638 5.1536 3.3117 N.3 1 UNCH -0.6602 5 C5 1.2636 4.8633 2.3620 C.2 1 UNCH 0.5000 6 S5 0.0247 5.8268 1.8317 S.2 1 UNCH -0.3800 7 N6 1.4405 3.5735 1.8919 N.3 1 UNCH -0.7301 8 C7 2.7213 3.0247 2.3252 C.3 1 UNCH 0.3001 9 C71 3.0523 3.9455 3.5800 C.3 1 UNCH 0.8001 10 N71 4.4284 4.3082 3.9549 N.3 1 UNCH -0.8100 11 C8 3.6772 3.2030 1.1304 C.3 1 UNCH 0.0000 12 C9 2.5913 1.5269 2.6195 C.3 1 UNCH 0.0000 13 C10 5.1065 5.2815 3.1055 C.3 1 UNCH 0.2700 14 C11 5.3042 3.1689 4.2185 C.3 1 UNCH 0.2700 15 H21 1.4312 5.2531 6.5325 H 1 UNCH 0.0000 16 H22 0.2693 4.7507 5.2842 H 1 UNCH 0.0000 17 H31 2.8604 6.3409 4.9159 H 1 UNCH 0.0000 18 H32 1.2514 6.7335 4.3083 H 1 UNCH 0.0000 19 H6 0.9029 3.2396 1.1005 H 1 UNCH 0.3700 20 H81 3.7601 4.2521 0.8266 H 1 UNCH 0.0000 21 H82 3.3008 2.6641 0.2513 H 1 UNCH 0.0000 22 H83 4.6763 2.8120 1.3356 H 1 UNCH 0.0000 23 H91 3.5130 1.1218 3.0481 H 1 UNCH 0.0000 24 H92 2.3779 0.9657 1.7015 H 1 UNCH 0.0000 25 H93 1.7633 1.3067 3.3008 H 1 UNCH 0.0000 26 H101 4.4921 6.1610 2.8902 H 1 UNCH 0.0000 27 H102 5.4539 4.8618 2.1585 H 1 UNCH 0.0000 28 H103 5.9922 5.6658 3.6260 H 1 UNCH 0.0000 29 H111 6.2453 3.5130 4.6640 H 1 UNCH 0.0000 30 H112 5.5553 2.6081 3.3144 H 1 UNCH 0.0000 31 H113 4.8756 2.4679 4.9410 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 15 1 5 2 16 1 6 3 4 1 7 3 17 1 8 3 18 1 9 4 5 1 10 4 9 1 11 5 6 2 12 5 7 1 13 7 8 1 14 7 19 1 15 8 9 1 16 8 11 1 17 8 12 1 18 9 10 1 19 10 13 1 20 10 14 1 21 11 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 14 31 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT PERHYDRO-7A-(DIMETHYLAMINO)-7,7-DIMETHYLIMIDAZO(4,3-B)THIAZ @MOLECULE FENJOX 34 34 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 8.0972 3.6326 1.7792 S.3 1 FENJ -0.3710 2 C2 6.4949 2.9604 1.5404 C.2 1 FENJ 0.5300 3 N3 6.1573 2.6735 0.3165 N.2 1 FENJ -0.6960 4 C4 7.2979 2.9362 -0.5851 C.3 1 FENJ 0.2460 5 C5 8.2070 3.9913 0.0196 C.3 1 FENJ 0.2300 6 C6 5.5395 2.7229 2.7417 C.3 1 FENJ 0.3611 7 C7 6.1420 1.6440 3.6723 C.3 1 FENJ 0.0000 8 C8 6.3115 0.2726 3.0244 C.3 1 FENJ 0.0000 9 C9 5.3444 4.0559 3.4820 C.3 1 FENJ 0.0000 10 N10 4.2626 2.2941 2.0977 N.3 1 FENJ -0.7301 11 C11 3.0273 1.9349 2.5864 C.2 1 FENJ 0.5000 12 S11 2.6480 1.8214 4.2165 S.2 1 FENJ -0.3800 13 N12 2.1014 1.6730 1.5612 N.3 1 FENJ -0.6602 14 C13 0.8662 0.9274 1.7971 C.3 1 FENJ 0.3001 15 C14 2.1904 2.2931 0.2401 C.3 1 FENJ 0.3001 16 H41 6.9251 3.2754 -1.5575 H 1 FENJ 0.0000 17 H51 7.8163 4.9969 -0.1649 H 1 FENJ 0.0000 18 H52 9.2310 3.9264 -0.3564 H 1 FENJ 0.0000 19 H71 5.5293 1.5242 4.5710 H 1 FENJ 0.0000 20 H72 7.1240 1.9699 4.0373 H 1 FENJ 0.0000 21 H81 5.3528 -0.1408 2.6980 H 1 FENJ 0.0000 22 H82 6.9822 0.3146 2.1613 H 1 FENJ 0.0000 23 H83 6.7450 -0.4275 3.7462 H 1 FENJ 0.0000 24 H91 6.2801 4.4206 3.9190 H 1 FENJ 0.0000 25 H92 4.9747 4.8316 2.8008 H 1 FENJ 0.0000 26 H93 4.6297 3.9763 4.3045 H 1 FENJ 0.0000 27 H10 4.4104 2.0473 1.1232 H 1 FENJ 0.3700 28 H131 0.9723 0.2165 2.6198 H 1 FENJ 0.0000 29 H132 0.0644 1.6370 2.0219 H 1 FENJ 0.0000 30 H133 0.6116 0.3622 0.8948 H 1 FENJ 0.0000 31 H141 2.5034 1.5311 -0.4791 H 1 FENJ 0.0000 32 H142 2.8907 3.1319 0.2224 H 1 FENJ 0.0000 33 H143 1.2052 2.6777 -0.0428 H 1 FENJ 0.0000 34 H1 7.8393 1.9972 -0.7557 H 1 FENJ 0.0000 @BOND 1 1 5 1 2 1 2 1 3 2 6 1 4 2 3 2 5 3 4 1 6 4 34 1 7 4 16 1 8 4 5 1 9 5 18 1 10 5 17 1 11 6 10 1 12 6 9 1 13 6 7 1 14 7 20 1 15 7 19 1 16 7 8 1 17 8 23 1 18 8 22 1 19 8 21 1 20 9 26 1 21 9 25 1 22 9 24 1 23 10 27 1 24 10 11 1 25 11 13 1 26 11 12 2 27 13 15 1 28 13 14 1 29 14 30 1 30 14 29 1 31 14 28 1 32 15 33 1 33 15 32 1 34 15 31 1 @SUBSTRUCTURE 1 FENJ 1 @COMMENT COMMENT N,N-DIMETHYL-N'-(1-METHYL-1-(4,5-DIHYDRO-1,3-THIAZOL-2-YL)P @MOLECULE FENJUD 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.3512 4.9963 0.0384 N.3 1 UNCH -0.7301 2 C2 2.4126 3.8885 0.8546 C.2 1 UNCH 0.5000 3 S2 3.2425 2.5258 0.4127 S.2 1 UNCH -0.3800 4 N3 1.7011 4.1417 1.9929 N.3 1 UNCH -0.4201 5 C4 1.1273 5.3907 1.9229 C.2 1 UNCH 0.5690 6 O4 0.3788 5.8849 2.7559 O.2 1 UNCH -0.5700 7 C5 1.5751 6.0657 0.6157 C.3 1 UNCH 0.3611 8 C6 0.3855 6.4722 -0.2546 C.3 1 UNCH 0.0000 9 C7 0.2834 7.9795 -0.0628 C.3 1 UNCH 0.0000 10 C8 1.7357 8.4161 0.0317 C.3 1 UNCH 0.0000 11 C9 2.3969 7.3320 0.8788 C.3 1 UNCH 0.0000 12 C10 1.4459 3.2365 3.1102 C.3 1 UNCH 0.3001 13 C11 0.1521 2.4479 2.9055 C.3 1 UNCH 0.2300 14 S11 -0.1913 1.3693 4.3275 S.3 1 UNCH -0.4100 15 H1 2.8235 5.0306 -0.8581 H 1 UNCH 0.3700 16 H61 0.5829 6.2536 -1.3117 H 1 UNCH 0.0000 17 H62 -0.5488 5.9710 0.0190 H 1 UNCH 0.0000 18 H71 -0.2449 8.2100 0.8698 H 1 UNCH 0.0000 19 H72 -0.2452 8.4674 -0.8866 H 1 UNCH 0.0000 20 H81 2.1877 8.4367 -0.9672 H 1 UNCH 0.0000 21 H82 1.8446 9.4107 0.4737 H 1 UNCH 0.0000 22 H91 3.4531 7.2245 0.6085 H 1 UNCH 0.0000 23 H92 2.3573 7.6213 1.9358 H 1 UNCH 0.0000 24 H101 2.2979 2.5577 3.2235 H 1 UNCH 0.0000 25 H102 1.3762 3.8427 4.0217 H 1 UNCH 0.0000 26 H111 -0.6985 3.1243 2.7713 H 1 UNCH 0.0000 27 H112 0.2201 1.8256 2.0074 H 1 UNCH 0.0000 28 H113 -0.4166 2.3497 5.2158 H 1 UNCH 0.1800 @BOND 1 1 2 1 2 1 7 1 3 1 15 1 4 2 3 2 5 2 4 1 6 4 5 am 7 4 12 1 8 5 6 2 9 5 7 1 10 7 8 1 11 7 11 1 12 8 9 1 13 8 16 1 14 8 17 1 15 9 10 1 16 9 18 1 17 9 19 1 18 10 11 1 19 10 20 1 20 10 21 1 21 11 22 1 22 11 23 1 23 12 13 1 24 12 24 1 25 12 25 1 26 13 14 1 27 13 26 1 28 13 27 1 29 14 28 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3'-(2-MERCAPTOETHYL)-2'-THIOXOSPIRO-1,5'-(CYCLOPENTANE)IMID @MOLECULE FENNUH 21 20 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -0.2065 5.5628 8.1599 P 1 FENN -0.3432 2 N1 0.1145 7.6833 9.8972 N.3 1 FENN -0.7882 3 N2 1.3585 7.7710 7.9213 N.3 1 FENN -0.7882 4 C1 0.4515 7.0682 8.6974 C.2 1 FENN 0.3474 5 C2 0.9662 8.7359 10.4548 C.3 1 FENN 0.3691 6 C3 -0.7691 7.0488 10.8772 C.3 1 FENN 0.3691 7 C4 0.8149 8.7110 6.9382 C.3 1 FENN 0.3691 8 C5 2.6100 7.1416 7.4998 C.3 1 FENN 0.3691 9 H1 0.4847 5.5242 6.9211 H 1 FENN 0.0958 10 H21 0.5368 9.1712 11.3636 H 1 FENN 0.0000 11 H22 1.0915 9.5623 9.7478 H 1 FENN 0.0000 12 H23 1.9514 8.3311 10.7099 H 1 FENN 0.0000 13 H31 -1.0627 7.7496 11.6667 H 1 FENN 0.0000 14 H32 -0.2683 6.1984 11.3517 H 1 FENN 0.0000 15 H33 -1.7015 6.7105 10.4137 H 1 FENN 0.0000 16 H41 0.4700 8.1821 6.0434 H 1 FENN 0.0000 17 H42 -0.0276 9.2717 7.3572 H 1 FENN 0.0000 18 H43 1.5786 9.4376 6.6413 H 1 FENN 0.0000 19 H51 3.3613 7.9088 7.2840 H 1 FENN 0.0000 20 H52 2.4720 6.5362 6.5981 H 1 FENN 0.0000 21 H53 3.0136 6.5071 8.2962 H 1 FENN 0.0000 @BOND 1 1 9 1 2 1 4 2 3 2 6 1 4 2 5 1 5 2 4 1 6 3 8 1 7 3 7 1 8 3 4 1 9 5 12 1 10 5 11 1 11 5 10 1 12 6 15 1 13 6 14 1 14 6 13 1 15 7 18 1 16 7 17 1 17 7 16 1 18 8 21 1 19 8 20 1 20 8 19 1 @SUBSTRUCTURE 1 FENN 1 @COMMENT COMMENT C,C-BIS(DIMETHYLAMINO)METHYLENE-PHOSPHINE (AT -110 DEG.C) @MOLECULE FENYIG 36 37 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.0865 8.0307 2.9270 C.2 1 FENY 0.6300 2 O1 3.7388 8.9262 3.4061 O.2 1 FENY -0.5700 3 C2 2.7394 7.9018 1.5042 C.2 1 FENY 0.0134 4 C3 1.7639 6.8303 1.2602 C.2 1 FENY 0.6300 5 O2 1.3697 6.4646 0.1802 O.2 1 FENY -0.5700 6 N1 1.5078 6.3764 2.5379 N.3 1 FENY -0.3601 7 C4 0.9991 5.0451 2.8375 C.3 1 FENY 0.3611 8 C5 0.4876 4.9796 4.2822 C.3 1 FENY 0.0000 9 C6 1.5150 5.5366 5.2741 C.3 1 FENY 0.0000 10 C7 1.9652 6.9373 4.8701 C.3 1 FENY 0.3001 11 N2 2.4048 6.9675 3.4924 N.3 1 FENY -0.3601 12 N3 3.2368 8.6524 0.5679 N.1 1 FENY 0.3566 13 N4 3.6695 9.3139 -0.2552 N.2 1 FENY -0.3700 14 C8 2.0667 3.9734 2.5732 C.2 1 FENY 0.6590 15 O3 3.2598 4.1948 2.4187 O.2 1 FENY -0.5700 16 O4 1.4795 2.7435 2.5552 O.3 1 FENY -0.4300 17 C9 2.2676 1.5469 2.3215 C.3 1 FENY 0.2800 18 C10 3.2995 1.3369 3.4349 C.3 1 FENY 0.0000 19 C11 1.2513 0.3960 2.3706 C.3 1 FENY 0.0000 20 C12 2.9160 1.5695 0.9332 C.3 1 FENY 0.0000 21 H1 0.1792 4.8533 2.1339 H 1 FENY 0.0000 22 H2 0.2272 3.9528 4.5627 H 1 FENY 0.0000 23 H3 -0.4303 5.5763 4.3613 H 1 FENY 0.0000 24 H4 1.0869 5.5594 6.2822 H 1 FENY 0.0000 25 H5 2.3843 4.8684 5.3083 H 1 FENY 0.0000 26 H6 2.7878 7.2786 5.5079 H 1 FENY 0.0000 27 H7 1.1479 7.6604 4.9790 H 1 FENY 0.0000 28 H8 3.7786 0.3552 3.3540 H 1 FENY 0.0000 29 H9 2.8283 1.4149 4.4212 H 1 FENY 0.0000 30 H10 4.0921 2.0906 3.4060 H 1 FENY 0.0000 31 H11 1.7286 -0.5759 2.2069 H 1 FENY 0.0000 32 H12 0.4723 0.5315 1.6112 H 1 FENY 0.0000 33 H13 0.7376 0.3709 3.3387 H 1 FENY 0.0000 34 H14 3.3713 0.6033 0.6905 H 1 FENY 0.0000 35 H15 3.7011 2.3280 0.8604 H 1 FENY 0.0000 36 H16 2.1753 1.8094 0.1621 H 1 FENY 0.0000 @BOND 1 1 11 am 2 1 3 1 3 1 2 2 4 3 12 2 5 3 4 1 6 4 6 am 7 4 5 2 8 6 11 1 9 6 7 1 10 7 21 1 11 7 14 1 12 7 8 1 13 8 23 1 14 8 22 1 15 8 9 1 16 9 25 1 17 9 24 1 18 9 10 1 19 10 27 1 20 10 26 1 21 10 11 1 22 12 13 2 23 14 16 1 24 14 15 2 25 16 17 1 26 17 20 1 27 17 19 1 28 17 18 1 29 18 30 1 30 18 29 1 31 18 28 1 32 19 33 1 33 19 32 1 34 19 31 1 35 20 36 1 36 20 35 1 37 20 34 1 @SUBSTRUCTURE 1 FENY 1 @COMMENT COMMENT T-BUTYL 2-DIAZO-1,3-DIOXO-HEXAHYDRO-1H-PYRAZOLO(1,2-A)-PYRI @MOLECULE FEPWAY 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.0919 3.1291 9.7190 S.2 1 FEPW -0.7500 2 S2 5.4224 1.1211 7.9273 S.3 1 FEPW -0.7500 3 N1 3.3535 0.6616 9.6280 N.3 1 FEPW -0.8324 4 N2 3.8847 -1.3398 8.5492 N.2 1 FEPW -0.7544 5 C1 4.2757 1.5766 9.0851 C.2 1 FEPW 1.0280 6 C2 3.1782 -0.6240 9.3945 C.2 1 FEPW 0.6038 7 C3 2.1019 -1.3094 10.1440 C.3 1 FEPW 0.1050 8 H1 2.7160 1.0530 10.3136 H 1 FEPW 0.4500 9 H2 4.6295 -0.8601 8.0321 H 1 FEPW 0.4500 10 H3 3.7337 -2.3233 8.3855 H 1 FEPW 0.4500 11 H4 2.0346 -2.3701 9.8824 H 1 FEPW 0.0000 12 H5 1.1341 -0.8465 9.9258 H 1 FEPW 0.0000 13 H6 2.2859 -1.2389 11.2208 H 1 FEPW 0.0000 @BOND 1 1 5 2 2 2 5 1 3 3 5 1 4 3 6 am 5 3 8 1 6 4 6 2 7 4 9 1 8 4 10 1 9 6 7 1 10 7 11 1 11 7 12 1 12 7 13 1 @SUBSTRUCTURE 1 FEPW 1 @COMMENT COMMENT N-ACETIMIDOYL DITHIOCARBAMIC ACID @MOLECULE FEPWOM 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.0029 1.5407 4.4128 S.3 1 UNCH -0.2660 2 F1 1.8742 1.6889 5.8575 F 1 UNCH -0.3400 3 F2 1.6979 2.6681 3.9350 F 1 UNCH -0.3400 4 N1 4.5700 3.1387 2.1323 N.1 1 UNCH -0.5571 5 C1 2.5548 2.4811 4.9790 C.3 1 UNCH 0.9100 6 C2 4.3403 2.4833 3.0595 C.1 1 UNCH 0.5931 7 C1B 2.8982 3.8369 5.6515 C.3 1 UNCH 0.9100 8 S1B 1.4501 4.7773 6.2177 S.3 1 UNCH -0.2660 9 F1B 3.5788 4.6291 4.7730 F 1 UNCH -0.3400 10 F2B 3.7551 3.6499 6.6954 F 1 UNCH -0.3400 11 C2B 1.1127 3.8347 7.5710 C.1 1 UNCH 0.5931 12 N1B 0.8830 3.1794 8.4981 N.1 1 UNCH -0.5571 @BOND 1 1 5 1 2 1 6 1 3 2 5 1 4 3 5 1 5 4 6 3 6 5 7 1 7 7 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 11 12 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,1,2,2-TETRAFLUORO-1,2-DITHIOCYANATO-ETHANE (AT -130 DEG.C @MOLECULE FESCAH 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 3.8514 0.0000 1.4153 N.3 1 UNCH -0.1800 2 C1 4.6982 -1.0825 1.4153 C.2 1 UNCH 0.5700 3 O1 5.9246 -1.0364 1.4153 O.2 1 UNCH -0.5700 4 H1 4.1734 -2.0529 1.4153 H 1 UNCH 0.0600 5 C1A 4.3655 1.2746 1.4153 C.2 1 UNCH 0.5700 6 C1B 2.4905 -0.1921 1.4153 C.2 1 UNCH 0.5700 7 O1A 3.7123 2.3137 1.4153 O.2 1 UNCH -0.5700 8 H1A 5.4683 1.3053 1.4153 H 1 UNCH 0.0600 9 O1B 1.9172 -1.2773 1.4153 O.2 1 UNCH -0.5700 10 H1B 1.9125 0.7476 1.4153 H 1 UNCH 0.0600 @BOND 1 1 2 am 2 1 5 am 3 1 6 am 4 2 3 2 5 2 4 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT TRIFORMAMIDE @MOLECULE FESMIZ 25 25 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 1.7331 7.5804 1.2079 CL 1 UNCH -0.2900 2 CL2 1.6268 4.6907 0.9285 CL 1 UNCH -0.2900 3 CL3 1.0929 5.9277 3.5178 CL 1 UNCH -0.2900 4 C1 2.1105 6.0224 2.0386 C.3 1 UNCH 0.8700 5 C2 3.6261 5.9419 2.3704 C.3 1 UNCH 0.5600 6 C3 5.7625 7.7894 4.3998 C.2 1 UNCH 0.4138 7 C4 7.1997 7.8135 4.8194 C.2 1 UNCH 0.0862 8 C5 8.1782 7.2407 3.9972 C.2 1 UNCH -0.1500 9 C6 9.5204 7.2668 4.3815 C.2 1 UNCH -0.1500 10 C7 9.8895 7.8596 5.5885 C.2 1 UNCH -0.1500 11 C8 8.9187 8.4239 6.4155 C.2 1 UNCH -0.1500 12 C9 7.5751 8.4012 6.0342 C.2 1 UNCH -0.1500 13 N1 5.3903 6.9040 3.5182 N.2 1 UNCH -0.5130 14 N2 4.8916 8.7013 4.9500 N.3 1 UNCH -0.8500 15 O1 3.9982 4.7168 3.0127 O.3 1 UNCH -0.6800 16 O2 4.0141 7.0343 3.2218 O.3 1 UNCH -0.2170 17 H1 4.2067 6.0139 1.4413 H 1 UNCH 0.0000 18 H2 7.9043 6.7774 3.0527 H 1 UNCH 0.1500 19 H3 10.2773 6.8227 3.7397 H 1 UNCH 0.1500 20 H4 10.9347 7.8757 5.8881 H 1 UNCH 0.1500 21 H5 9.2074 8.8743 7.3621 H 1 UNCH 0.1500 22 H6 6.8299 8.8221 6.7035 H 1 UNCH 0.1500 23 H7 4.0099 8.7245 4.4464 H 1 UNCH 0.4000 24 H8 5.2689 9.6305 5.0984 H 1 UNCH 0.4000 25 H9 4.8616 4.9620 3.4045 H 1 UNCH 0.4000 @BOND 1 1 4 1 2 2 4 1 3 3 4 1 4 4 5 1 5 5 15 1 6 5 16 1 7 5 17 1 8 6 7 1 9 6 13 2 10 6 14 am 11 7 8 2 12 7 12 1 13 8 9 1 14 8 18 1 15 9 10 2 16 9 19 1 17 10 11 1 18 10 20 1 19 11 12 2 20 11 21 1 21 12 22 1 22 13 16 1 23 14 23 1 24 14 24 1 25 15 25 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT O-(2,2,2-TRICHLORO-1-HYDROXYETHYL)-BENZAMIDOXIME (AT 173 DE @MOLECULE FETRUR 23 25 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 5.9725 N.3 1 FETR -0.9590 2 C1 0.6912 1.1974 5.4676 C.3 1 FETR 0.7730 3 N2 0.6871 1.1902 4.0265 N.3 1 FETR -0.8100 4 C2 1.3713 0.0001 3.5378 C.3 1 FETR 0.5400 5 H1 0.0000 0.0000 6.9944 H 1 FETR 0.4500 6 H2 1.7091 1.2042 5.8791 H 1 FETR 0.0000 7 H3 1.4143 0.0001 2.4402 H 1 FETR 0.0000 8 H4 2.4223 0.0002 3.8574 H 1 FETR 0.0000 9 C1C -1.3826 -0.0001 5.4676 C.3 1 FETR 0.7730 10 C1D 0.6914 -1.1973 5.4675 C.3 1 FETR 0.7730 11 H2L 0.1880 2.0823 5.8791 H 1 FETR 0.0000 12 C2C -0.6858 1.1876 3.5378 C.3 1 FETR 0.5400 13 N2D 0.6872 -1.1901 4.0265 N.3 1 FETR -0.8100 14 N2C -1.3743 -0.0001 4.0265 N.3 1 FETR -0.8100 15 H2C -1.8974 0.8781 5.8791 H 1 FETR 0.0000 16 H2I -1.8973 -0.8783 5.8791 H 1 FETR 0.0000 17 H2D 0.1883 -2.0822 5.8791 H 1 FETR 0.0000 18 H2M 1.7093 -1.2039 5.8791 H 1 FETR 0.0000 19 H3C -0.7072 1.2248 2.4402 H 1 FETR 0.0000 20 H4C -1.2113 2.0977 3.8574 H 1 FETR 0.0000 21 C2D -0.6856 -1.1876 3.5378 C.3 1 FETR 0.5400 22 H3D -0.7071 -1.2248 2.4402 H 1 FETR 0.0000 23 H4D -1.2110 -2.0978 3.8574 H 1 FETR 0.0000 @BOND 1 1 2 1 2 1 5 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 6 1 7 2 11 1 8 3 4 1 9 3 12 1 10 4 7 1 11 4 8 1 12 4 13 1 13 9 14 1 14 9 15 1 15 9 16 1 16 10 13 1 17 10 17 1 18 10 18 1 19 12 14 1 20 12 19 1 21 12 20 1 22 13 21 1 23 14 21 1 24 21 22 1 25 21 23 1 @SUBSTRUCTURE 1 FETR 1 @COMMENT COMMENT HEXAMETHYLENETETRAMINE MONOHYDROCHLORIDE 3,5,7-TRIAZA-1-AZO @MOLECULE FETWOQ 30 32 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.7967 1.5822 3.6475 C.3 1 FETS 0.0530 2 C2 3.5437 1.4443 2.3348 C.3 1 FETS 0.0000 3 C3 4.4025 2.6986 2.2575 C.3 1 FETS 0.2800 4 C4 3.5269 3.7935 2.8921 C.3 1 FETS 0.2800 5 C5 2.6627 3.1066 3.9526 C.3 1 FETS 0.0000 6 C6 3.1163 2.8551 5.4283 C.3 1 FETS 0.2780 7 C7 3.6351 1.4849 4.9486 C.2 1 FETS 0.4640 8 C8 5.3891 3.9099 5.7801 C.2 1 FETS 0.5690 9 C9 5.9982 4.9427 6.6787 C.3 1 FETS 0.0610 10 C10 4.8149 5.5805 7.3733 C.3 1 FETS 0.0610 11 C11 3.6457 4.7460 6.9500 C.2 1 FETS 0.5690 12 N1 4.0486 3.8254 6.0223 N.3 1 FETS -0.3450 13 O1 2.6476 4.3225 1.8923 O.3 1 FETS -0.6800 14 O2 4.6859 3.0345 0.9020 O.3 1 FETS -0.6800 15 O3 4.3742 0.6435 5.4122 O.2 1 FETS -0.5700 16 O4 6.0233 3.2719 4.9550 O.2 1 FETS -0.5700 17 O5 2.5087 4.8980 7.3718 O.2 1 FETS -0.5700 18 H1 1.8669 1.0072 3.7098 H 1 FETS 0.0000 19 H2 4.1503 0.5340 2.2907 H 1 FETS 0.0000 20 H3 2.8412 1.4031 1.4935 H 1 FETS 0.0000 21 H4 5.3392 2.5603 2.8001 H 1 FETS 0.0000 22 H5 4.1148 4.6298 3.2782 H 1 FETS 0.0000 23 H6 1.6280 3.4749 3.9233 H 1 FETS 0.0000 24 H7 2.2558 2.6933 6.0951 H 1 FETS 0.0000 25 H8 6.6674 4.4542 7.3933 H 1 FETS 0.0000 26 H9 6.5593 5.6746 6.0911 H 1 FETS 0.0000 27 H10 4.9263 5.5561 8.4608 H 1 FETS 0.0000 28 H11 4.6649 6.6122 7.0415 H 1 FETS 0.0000 29 H12 3.1606 4.2666 1.0569 H 1 FETS 0.4000 30 H13 5.2646 2.3319 0.5533 H 1 FETS 0.4000 @BOND 1 1 2 1 2 1 5 1 3 1 7 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 4 1 9 3 14 1 10 3 21 1 11 4 5 1 12 4 13 1 13 4 22 1 14 5 6 1 15 5 23 1 16 6 7 1 17 6 12 1 18 6 24 1 19 7 15 2 20 8 9 1 21 8 12 am 22 8 16 2 23 9 10 1 24 9 25 1 25 9 26 1 26 10 11 1 27 10 27 1 28 10 28 1 29 11 12 am 30 11 17 2 31 13 29 1 32 14 30 1 @SUBSTRUCTURE 1 FETS 1 @COMMENT COMMENT N-(3,4-DIHYDROXY-7-OXOBICYCLO(3.2.0)HEPT-6-YL)SUCCINIMIDE @MOLECULE FEVNUP 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 9.6296 7.8575 1.2313 CL 1 UNCH 0.0020 2 CL2 9.4047 5.5899 5.3174 CL 1 UNCH -0.2900 3 CL3 8.1529 3.8168 3.3650 CL 1 UNCH -0.2900 4 N1 11.2700 3.2740 2.5608 N.3 1 UNCH -0.6602 5 C1 12.0460 2.0481 2.5539 C.3 1 UNCH 0.3001 6 C2 11.3067 4.0951 1.4565 C.2 1 UNCH 0.6900 7 O1 11.8433 3.8030 0.3926 O.2 1 UNCH -0.5700 8 N2 10.6683 5.3027 1.5865 N.3 1 UNCH -0.4900 9 C3 9.8593 5.7396 2.6191 C.2 1 UNCH 0.4490 10 N3 9.2629 6.8953 2.6286 N.2 1 UNCH -0.4520 11 C4 9.6402 4.7448 3.7536 C.3 1 UNCH 0.6410 12 C5 10.8660 3.8104 3.8453 C.3 1 UNCH 0.5801 13 O2 12.0202 4.4491 4.3941 O.3 1 UNCH -0.6800 14 H1 12.1765 1.6700 1.5359 H 1 UNCH 0.0000 15 H2 13.0313 2.2483 2.9850 H 1 UNCH 0.0000 16 H3 11.5284 1.2891 3.1473 H 1 UNCH 0.0000 17 H4 10.7563 5.9075 0.7808 H 1 UNCH 0.3700 18 H5 10.6274 2.9654 4.5038 H 1 UNCH 0.0000 19 H6 11.7710 4.7918 5.2727 H 1 UNCH 0.4000 @BOND 1 1 10 1 2 2 11 1 3 3 11 1 4 4 5 1 5 4 6 am 6 4 12 1 7 5 14 1 8 5 15 1 9 5 16 1 10 6 7 2 11 6 8 am 12 8 9 am 13 8 17 1 14 9 10 2 15 9 11 1 16 11 12 1 17 12 13 1 18 12 18 1 19 13 19 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5,5-DICHLORO-4-CHLOROIMINO-6-HYDROXY-5,6-DIHYDRO-1-METHYLPY @MOLECULE FEYLUQ 19 20 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 7.5405 1.2512 5.0629 O.3 1 UNCH 0.2418 2 O2 4.6392 1.7530 0.6991 O.3 1 UNCH -0.5200 3 O3 5.8790 3.2165 1.7743 O.2 1 UNCH -0.5200 4 O4 9.4422 -2.6640 2.1021 O.3 1 UNCH -0.5200 5 O5 8.6279 -2.6746 4.1446 O.2 1 UNCH -0.5200 6 N1 6.8943 1.8593 4.0000 N.2 1 UNCH -0.4097 7 N2 7.9950 -0.0113 4.7215 N.2 1 UNCH -0.4097 8 N3 6.4848 1.0731 1.7094 N.3 1 UNCH -0.4561 9 N4 7.8054 -1.2711 2.6217 N.3 1 UNCH -0.4561 10 N5 5.6034 2.0752 1.4012 N.2 1 UNCH 1.0440 11 N6 8.6953 -2.2442 2.9922 N.2 1 UNCH 1.0440 12 C1 6.3762 -0.1693 0.9419 C.3 1 UNCH 0.3691 13 C2 7.6134 -1.0555 1.1861 C.3 1 UNCH 0.3691 14 C3 6.9493 0.9848 2.9954 C.2 1 UNCH 0.3718 15 C4 7.6299 -0.1962 3.4529 C.2 1 UNCH 0.3718 16 H1 6.3132 0.0374 -0.1341 H 1 UNCH 0.0000 17 H2 5.4711 -0.7170 1.2381 H 1 UNCH 0.0000 18 H3 7.4581 -2.0075 0.6627 H 1 UNCH 0.0000 19 H4 8.5003 -0.5700 0.7563 H 1 UNCH 0.0000 @BOND 1 1 6 1 2 1 7 1 3 2 10 1 4 3 10 2 5 4 11 1 6 5 11 2 7 6 14 2 8 7 15 2 9 8 10 1 10 8 12 1 11 8 14 am 12 9 11 1 13 9 13 1 14 9 15 am 15 12 13 1 16 12 16 1 17 12 17 1 18 13 18 1 19 13 19 1 20 14 15 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,4-DINITROFURAZANO(3,4-B)PIPERAZINE (POLYMORPH I) @MOLECULE FEZPOP 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -3.7763 1.0237 6.6009 S.2 1 CHGB -0.3800 2 O1 -3.7745 0.8249 9.1898 O.3 1 CHGB -0.8610 3 N1 -1.7240 0.6837 8.1848 N.3 1 CHGB -0.4300 4 C1 -3.0997 0.8354 8.1415 C.2 1 CHGB 0.3010 5 H1 -1.1295 0.7916 7.3704 H 1 CHGB 0.3700 6 N1B -1.0254 0.6787 9.3937 N.3 1 CHGB -0.4300 7 C1B 0.3499 0.8345 9.4386 C.2 1 CHGB 0.3010 8 H1B -1.6202 0.7765 10.2092 H 1 CHGB 0.3700 9 S1B 1.0259 1.0094 10.9810 S.2 1 CHGB -0.3800 10 O1B 1.0247 0.8368 8.3903 O.3 1 CHGB -0.8610 @BOND 1 1 4 2 2 2 4 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 7 10 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT DIPOTASSIUM 1,2-HYDRAZINE-BIS(MONOTHIOCARBOXYLATE) DIHYDRAT @MOLECULE FEZRUX 29 31 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -0.1730 2.8063 0.0385 O.2 1 UNCH -0.5700 2 N1 0.1502 2.1448 -2.1488 N.3 1 UNCH -0.1000 3 N2 1.4433 2.6953 -2.1734 N.3 1 UNCH -0.4700 4 N3 1.8842 1.6712 -4.2905 N.2 1 UNCH -0.4920 5 N4 0.5426 1.4038 -4.3423 N.3 1 UNCH -0.4080 6 N5 -1.5388 1.0439 -3.3459 N.2 1 UNCH -0.6210 7 C1 3.7377 2.5831 -3.0543 C.3 1 UNCH 0.0610 8 C2 2.2651 2.2853 -3.2050 C.2 1 UNCH 0.4390 9 C3 -0.3297 1.5182 -3.2846 C.2 1 UNCH 0.5600 10 C4 -0.5866 2.2932 -0.9989 C.2 1 UNCH 0.6156 11 C5 -1.9548 1.7624 -1.0897 C.2 1 UNCH -0.1356 12 C6 -2.3407 1.1746 -2.2329 C.2 1 UNCH 0.1426 13 C7 -3.7257 0.6539 -2.3373 C.2 1 UNCH 0.0284 14 C8 -4.4795 0.9139 -3.4921 C.2 1 UNCH -0.1500 15 C9 -5.7846 0.4319 -3.6191 C.2 1 UNCH -0.1500 16 C10 -6.3506 -0.3250 -2.5959 C.2 1 UNCH -0.1500 17 C11 -5.6111 -0.6057 -1.4491 C.2 1 UNCH -0.1500 18 C12 -4.3054 -0.1231 -1.3215 C.2 1 UNCH -0.1500 19 H1 1.8362 2.8649 -1.2496 H 1 UNCH 0.4000 20 H2 0.1980 0.8661 -5.1324 H 1 UNCH 0.4000 21 H3 4.2870 2.2956 -3.9550 H 1 UNCH 0.0000 22 H4 3.8770 3.6532 -2.8763 H 1 UNCH 0.0000 23 H5 4.1325 2.0249 -2.2006 H 1 UNCH 0.0000 24 H6 -2.5872 1.8890 -0.2218 H 1 UNCH 0.1500 25 H7 -4.0487 1.4979 -4.3031 H 1 UNCH 0.1500 26 H8 -6.3551 0.6449 -4.5194 H 1 UNCH 0.1500 27 H9 -7.3648 -0.7028 -2.6962 H 1 UNCH 0.1500 28 H10 -6.0475 -1.2070 -0.6556 H 1 UNCH 0.1500 29 H11 -3.7425 -0.3751 -0.4260 H 1 UNCH 0.1500 @BOND 1 1 10 2 2 2 3 1 3 2 9 am 4 2 10 am 5 3 8 am 6 3 19 1 7 4 5 1 8 4 8 2 9 5 9 am 10 5 20 1 11 6 9 2 12 6 12 1 13 7 8 1 14 7 21 1 15 7 22 1 16 7 23 1 17 10 11 1 18 11 12 2 19 11 24 1 20 12 13 1 21 13 14 2 22 13 18 1 23 14 15 1 24 14 25 1 25 15 16 2 26 15 26 1 27 16 17 1 28 16 27 1 29 17 18 2 30 17 28 1 31 18 29 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-METHYL-8-PHENYL-1,4-DIHYDRO-6H-PYRIMIDO(1,2-B)-1,2,4,5-TE @MOLECULE FIBLIL 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 6.9055 0.3318 15.5601 N.3 1 UNCH -0.3246 2 O1 5.8616 1.2981 15.4159 O.3 1 UNCH -0.3155 3 C1 4.8659 0.7615 14.5365 C.3 1 UNCH 0.2800 4 C2 5.4575 0.6096 13.1389 C.3 1 UNCH 0.0000 5 C3 6.7248 -0.2428 13.1910 C.3 1 UNCH 0.0000 6 C4 7.6472 0.2334 14.3083 C.3 1 UNCH 0.3001 7 C5 7.6276 0.5006 16.7430 C.2 1 UNCH 0.5438 8 O2 8.8363 0.2880 16.8347 O.2 1 UNCH -0.5700 9 C6 6.8893 0.9020 17.9741 C.2 1 UNCH 0.0862 10 C7 5.5850 0.4578 18.2326 C.2 1 UNCH -0.1500 11 C8 4.9338 0.8338 19.4120 C.2 1 UNCH -0.1500 12 C9 5.5986 1.6473 20.3406 C.2 1 UNCH 0.1330 13 C10 6.9098 2.0794 20.1003 C.2 1 UNCH -0.1500 14 C11 7.5532 1.6989 18.9187 C.2 1 UNCH -0.1500 15 N2 4.9165 2.0440 21.5794 N.2 1 UNCH 0.9070 16 O3 5.5350 2.7681 22.3722 O.3 1 UNCH -0.5200 17 O4 3.7613 1.6320 21.7578 O.2 1 UNCH -0.5200 18 H1 5.0725 -0.1888 17.5249 H 1 UNCH 0.1500 19 H2 3.9195 0.4827 19.5917 H 1 UNCH 0.1500 20 H3 7.4424 2.7029 20.8157 H 1 UNCH 0.1500 21 H4 8.5756 2.0249 18.7325 H 1 UNCH 0.1500 22 H5 4.0244 1.4608 14.5161 H 1 UNCH 0.0000 23 H6 4.5001 -0.1949 14.9288 H 1 UNCH 0.0000 24 H7 4.7250 0.1682 12.4555 H 1 UNCH 0.0000 25 H8 5.7214 1.6014 12.7516 H 1 UNCH 0.0000 26 H9 7.2448 -0.2137 12.2276 H 1 UNCH 0.0000 27 H10 6.4416 -1.2865 13.3770 H 1 UNCH 0.0000 28 H11 8.4787 -0.4688 14.4333 H 1 UNCH 0.0000 29 H12 8.0709 1.2187 14.0792 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 am 4 2 3 1 5 3 4 1 6 3 22 1 7 3 23 1 8 4 5 1 9 4 24 1 10 4 25 1 11 5 6 1 12 5 26 1 13 5 27 1 14 6 28 1 15 6 29 1 16 7 8 2 17 7 9 1 18 9 10 2 19 9 14 1 20 10 11 1 21 10 18 1 22 11 12 2 23 11 19 1 24 12 13 1 25 12 15 1 26 13 14 2 27 13 20 1 28 14 21 1 29 15 16 1 30 15 17 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-(P-NITROBENZOYL)TETRAHYDRO-2H-1,2-OXAZINE @MOLECULE FICDOK 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.9142 5.1046 1.0100 N.3 1 UNCH 0.0476 2 C1 1.9486 3.6687 0.8689 C.3 1 UNCH 0.2556 3 C2 0.7958 5.8502 1.2465 C.2 1 UNCH 0.0365 4 N2 1.0781 7.1289 1.3278 N.2 1 UNCH -0.5653 5 C3 2.4474 7.2002 1.1293 C.2 1 UNCH 0.3062 6 N3 3.0765 8.4912 1.1414 N.2 1 UNCH 0.9610 7 O1 2.8849 9.2036 2.1362 O.3 1 UNCH -0.5200 8 O2 3.7755 8.7873 0.1621 O.2 1 UNCH -0.5200 9 C4 3.0091 5.9429 0.9407 C.2 1 UNCH -0.0886 10 O3 4.2151 5.3976 0.7480 O.3 1 UNCH -0.3430 11 C5 5.3465 6.2567 0.7591 C.3 1 UNCH 0.2800 12 H1 0.9352 3.2680 0.9534 H 1 UNCH 0.0000 13 H2 2.5768 3.2577 1.6632 H 1 UNCH 0.0000 14 H3 2.3608 3.4267 -0.1140 H 1 UNCH 0.0000 15 H4 -0.1915 5.4168 1.3507 H 1 UNCH 0.1500 16 H5 6.2424 5.6283 0.7744 H 1 UNCH 0.0000 17 H6 5.3673 6.8855 1.6547 H 1 UNCH 0.0000 18 H7 5.3809 6.8564 -0.1542 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 am 3 1 9 1 4 2 12 1 5 2 13 1 6 2 14 1 7 3 4 2 8 3 15 1 9 4 5 1 10 5 6 1 11 5 9 2 12 6 7 1 13 6 8 2 14 9 10 1 15 10 11 1 16 11 16 1 17 11 17 1 18 11 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-METHOXY-1-METHYL-4-NITROIMIDAZOLE @MOLECULE FIFGUW 34 35 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.3008 1.3029 -0.6088 S.2 1 FIFG 0.2105 2 O1 2.0962 0.2208 -1.2769 O.2 1 FIFG -0.5000 3 O2 1.2994 2.5057 1.7883 O.3 1 FIFG -0.2960 4 C1 1.9829 1.4730 1.0649 C.3 1 FIFG 0.1490 5 C2 1.0350 1.1530 2.1895 C.3 1 FIFG -0.0470 6 C3 1.5501 0.7729 3.5594 C.3 1 FIFG 0.0950 7 C4 3.0908 0.9465 3.6707 C.3 1 FIFG 0.0000 8 C5 3.9316 0.6141 2.4079 C.3 1 FIFG 0.0000 9 C6 3.4635 1.4860 1.2210 C.3 1 FIFG 0.0950 10 C7 0.8778 1.6722 4.6215 C.3 1 FIFG 0.0000 11 C8 1.8850 2.8940 -1.2347 C.3 1 FIFG 0.1935 12 C9 5.4078 0.9483 2.7130 C.3 1 FIFG 0.0000 13 C10 3.8656 -0.8730 2.0215 C.3 1 FIFG 0.0000 14 C11 1.1324 -0.6773 3.8803 C.3 1 FIFG 0.0000 15 H1 0.0465 0.7663 1.9744 H 1 FIFG 0.1000 16 H2 3.4639 0.3682 4.5270 H 1 FIFG 0.0000 17 H3 3.2970 1.9976 3.9224 H 1 FIFG 0.0000 18 H4 3.9702 1.1501 0.3078 H 1 FIFG 0.0000 19 H5 3.7881 2.5243 1.3739 H 1 FIFG 0.0000 20 H6 -0.2143 1.5848 4.5804 H 1 FIFG 0.0000 21 H7 1.2020 1.4016 5.6327 H 1 FIFG 0.0000 22 H8 1.1207 2.7292 4.4641 H 1 FIFG 0.0000 23 H9 2.9731 2.9562 -1.1665 H 1 FIFG 0.0000 24 H10 1.4255 3.7065 -0.6672 H 1 FIFG 0.0000 25 H11 1.5890 2.9808 -2.2831 H 1 FIFG 0.0000 26 H12 6.0444 0.7698 1.8390 H 1 FIFG 0.0000 27 H13 5.7891 0.3334 3.5362 H 1 FIFG 0.0000 28 H14 5.5281 1.9993 2.9992 H 1 FIFG 0.0000 29 H15 4.6247 -1.1162 1.2685 H 1 FIFG 0.0000 30 H16 2.9022 -1.1454 1.5826 H 1 FIFG 0.0000 31 H17 4.0463 -1.5160 2.8896 H 1 FIFG 0.0000 32 H18 0.0405 -0.7650 3.9404 H 1 FIFG 0.0000 33 H19 1.4516 -1.3870 3.1151 H 1 FIFG 0.0000 34 H20 1.5419 -1.0071 4.8415 H 1 FIFG 0.0000 @BOND 1 1 2 2 2 1 4 1 3 1 11 1 4 3 4 1 5 3 5 1 6 4 5 1 7 4 9 1 8 5 6 1 9 5 15 1 10 6 7 1 11 6 10 1 12 6 14 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 8 12 1 18 8 13 1 19 9 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 14 34 1 @SUBSTRUCTURE 1 FIFG 1 @COMMENT COMMENT (1,2-EPOXY-3,3,5,5-TETRAMETHYLCYCLOHEXYL) METHYL SULFOXIDE @MOLECULE FIGYID 11 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.8662 1.8430 -0.0061 C.3 1 UNCH 0.0580 2 C2 4.2791 1.5040 0.3674 C.3 1 UNCH -0.2000 3 C3 3.4434 2.3547 1.2806 C.3 1 UNCH -0.2000 4 N1 1.8553 0.7945 0.0455 N.3 1 UNCH -0.8780 5 H1 2.7348 2.5707 -0.8042 H 1 UNCH 0.1000 6 H2 4.5015 0.4917 0.6847 H 1 UNCH 0.1000 7 H3 5.0790 1.9836 -0.1836 H 1 UNCH 0.1000 8 H4 3.1048 1.9135 2.2110 H 1 UNCH 0.1000 9 H5 3.6775 3.4102 1.3479 H 1 UNCH 0.1000 10 H6 0.9248 1.1943 0.1621 H 1 UNCH 0.3600 11 H7 1.8318 0.2711 -0.8290 H 1 UNCH 0.3600 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 3 1 6 2 6 1 7 2 7 1 8 3 8 1 9 3 9 1 10 4 10 1 11 4 11 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT AMINOCYCLOPROPANE (AT 170.5 DEG.K) @MOLECULE FIHXID 32 33 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 2.2282 9.8832 11.4105 BR 1 UNCH -0.1100 2 O1 2.9856 11.3607 6.7510 O.3 1 UNCH -0.5600 3 O2 -0.2082 9.1553 5.2733 O.2 1 UNCH -0.5700 4 O3 1.5061 13.3810 4.7689 O.3 1 UNCH -0.6800 5 O4 0.4005 6.0170 8.4602 O.2 1 UNCH -0.5700 6 O5 2.3172 13.0131 9.0097 O.3 1 UNCH -0.6800 7 N1 1.4157 9.5533 6.8719 N.3 1 UNCH -0.4691 8 N2 0.0918 7.6329 6.9045 N.3 1 UNCH -0.4900 9 C1 1.7530 10.8244 6.2372 C.3 1 UNCH 0.5801 10 C2 0.4005 8.8121 6.2843 C.2 1 UNCH 0.6900 11 C3 0.7081 11.9062 6.4738 C.3 1 UNCH 0.0000 12 C4 1.4989 13.1578 6.1826 C.3 1 UNCH 0.2800 13 C5 0.7002 7.1208 8.0139 C.2 1 UNCH 0.6156 14 C6 2.9147 12.8052 6.6493 C.3 1 UNCH 0.2800 15 C7 1.7500 7.9737 8.6438 C.2 1 UNCH 0.0144 16 C8 3.2636 13.3985 8.0157 C.3 1 UNCH 0.2800 17 C9 2.0598 9.1171 8.0152 C.2 1 UNCH -0.0410 18 C10 2.4329 7.4861 9.8287 C.2 1 UNCH -0.1500 19 C11 2.6851 8.1408 10.9698 C.2 1 UNCH -0.0400 20 H1 2.8580 9.7494 8.3908 H 1 UNCH 0.1500 21 H2 2.7237 6.4364 9.7741 H 1 UNCH 0.1500 22 H3 3.1874 7.6357 11.7889 H 1 UNCH 0.1500 23 H4 1.8925 10.6496 5.1622 H 1 UNCH 0.0000 24 H5 0.3798 11.9003 7.5196 H 1 UNCH 0.0000 25 H6 -0.1709 11.7804 5.8349 H 1 UNCH 0.0000 26 H7 -0.6228 7.0684 6.4730 H 1 UNCH 0.3700 27 H8 1.0928 14.0569 6.6551 H 1 UNCH 0.0000 28 H9 3.6678 13.1186 5.9175 H 1 UNCH 0.0000 29 H10 4.2495 13.0559 8.3469 H 1 UNCH 0.0000 30 H11 3.2742 14.4916 7.9676 H 1 UNCH 0.0000 31 H12 0.5943 13.5942 4.4996 H 1 UNCH 0.4000 32 H13 2.4353 12.0549 9.1440 H 1 UNCH 0.4000 @BOND 1 1 19 1 2 2 9 1 3 2 14 1 4 3 10 2 5 4 12 1 6 4 31 1 7 5 13 2 8 6 16 1 9 6 32 1 10 7 9 1 11 7 10 am 12 7 17 1 13 8 10 am 14 8 13 am 15 8 26 1 16 9 11 1 17 9 23 1 18 11 12 1 19 11 24 1 20 11 25 1 21 12 14 1 22 12 27 1 23 13 15 1 24 14 16 1 25 14 28 1 26 15 17 2 27 15 18 1 28 16 29 1 29 16 30 1 30 17 20 1 31 18 19 2 32 18 21 1 33 19 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (Z)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE MONOHYDRATE @MOLECULE FIKJAK 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 9.6482 -0.1211 -4.2979 C.2 1 UNCH -0.0382 2 C2 10.9604 0.1611 -4.5059 C.2 1 UNCH -0.0732 3 C3 11.4446 1.3725 -5.2705 C.3 1 UNCH 0.1382 4 C4 10.4036 1.9791 -6.2268 C.3 1 UNCH 0.4000 5 C5 9.0679 2.1377 -5.4758 C.3 1 UNCH 0.0000 6 C6 8.5273 0.8363 -4.8154 C.3 1 UNCH 0.5382 7 C7 11.9867 -0.7064 -4.0073 C.1 1 UNCH 0.4921 8 C8 10.8759 3.3186 -6.6383 C.1 1 UNCH 0.3571 9 C9 10.2608 1.1254 -7.4200 C.1 1 UNCH 0.3571 10 C10 7.6751 0.1113 -5.7883 C.1 1 UNCH 0.3571 11 C11 7.7005 1.2527 -3.6528 C.1 1 UNCH 0.3571 12 N1 9.2383 -1.2744 -3.6307 N.3 1 UNCH -0.9000 13 N2 12.8180 -1.3940 -3.5848 N.1 1 UNCH -0.5571 14 N3 11.2427 4.3833 -6.9151 N.1 1 UNCH -0.5571 15 N4 10.1540 0.4241 -8.3361 N.1 1 UNCH -0.5571 16 N5 6.9900 -0.4102 -6.5663 N.1 1 UNCH -0.5571 17 N6 7.0833 1.5978 -2.7321 N.1 1 UNCH -0.5571 18 H1 9.9403 -1.8077 -3.1123 H 1 UNCH 0.4000 19 H2 8.3361 -1.2702 -3.1507 H 1 UNCH 0.4000 20 H3 11.7610 2.1203 -4.5281 H 1 UNCH 0.0000 21 H4 12.3506 1.1101 -5.8374 H 1 UNCH 0.0000 22 H5 8.3052 2.5701 -6.1427 H 1 UNCH 0.0000 23 H6 9.2178 2.8988 -4.6921 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 12 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 20 1 8 3 21 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 22 1 14 5 23 1 15 6 10 1 16 6 11 1 17 7 13 3 18 8 14 3 19 9 15 3 20 10 16 3 21 11 17 3 22 12 18 1 23 12 19 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,4,4,6,6-PENTACYANOCYCLOHEXENAMINE @MOLECULE FIKZOO10 19 20 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9435 3.4600 -0.4874 C.2 1 FIKJ 0.0284 2 C2 -0.1387 2.5679 -0.5074 C.2 1 FIKJ -0.1500 3 C3 -1.3169 2.8926 -1.1845 C.2 1 FIKJ -0.1500 4 C4 -1.4249 4.1106 -1.8519 C.2 1 FIKJ -0.1500 5 C5 -0.3568 5.0050 -1.8429 C.2 1 FIKJ -0.1500 6 C6 0.8214 4.6818 -1.1648 C.2 1 FIKJ -0.1500 7 C7 2.1807 3.1104 0.2152 C.2 1 FIKJ 0.0806 8 C8 2.8714 3.9121 1.0392 C.2 1 FIKJ -0.0490 9 C9 3.9039 1.6433 0.7847 C.2 1 FIKJ 0.5810 10 N1 2.7440 1.8642 0.0798 N.3 1 FIKJ -0.5390 11 S1 4.2819 3.1140 1.6800 S.3 1 FIKJ -0.2420 12 S2 4.7613 0.2302 0.7629 S.2 1 FIKJ -0.3800 13 H1 -0.0824 1.6177 0.0192 H 1 FIKJ 0.1500 14 H2 -2.1514 2.1958 -1.1877 H 1 FIKJ 0.1500 15 H3 -2.3416 4.3631 -2.3790 H 1 FIKJ 0.1500 16 H4 -0.4388 5.9541 -2.3668 H 1 FIKJ 0.1500 17 H5 1.6467 5.3904 -1.1835 H 1 FIKJ 0.1500 18 H6 2.6122 4.9273 1.3061 H 1 FIKJ 0.1500 19 H7 2.3578 1.1528 -0.5263 H 1 FIKJ 0.3700 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 13 1 6 3 4 2 7 3 14 1 8 4 5 1 9 4 15 1 10 5 6 2 11 5 16 1 12 6 17 1 13 7 8 2 14 7 10 1 15 8 11 1 16 8 18 1 17 9 10 1 18 9 11 1 19 9 12 2 20 10 19 1 @SUBSTRUCTURE 1 FIKJ 1 @COMMENT COMMENT 4-PHENYLTHIAZOLE-2(3H)-THIONE @MOLECULE FILGEM 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2136 1.2432 13.2799 C.2 1 UNCH -0.0284 2 C2 1.1018 1.5454 13.3789 C.2 1 UNCH -0.0292 3 C3 1.5980 -0.6067 14.4370 C.2 1 UNCH 0.6156 4 C4 0.1557 -0.9470 14.3325 C.2 1 UNCH 0.0794 5 C5 -0.6757 -0.0479 13.7789 C.2 1 UNCH -0.1500 6 C6 1.7610 2.8206 12.9224 C.3 1 UNCH 0.1382 7 C7 -0.3086 -2.1979 14.8129 C.1 1 UNCH 0.4921 8 C8 -1.1691 2.1935 12.6810 C.2 1 UNCH 0.0284 9 C9 -1.4422 2.1517 11.3130 C.2 1 UNCH -0.1500 10 C10 -2.3560 3.0569 10.8011 C.2 1 UNCH 0.1600 11 C11 -2.7262 3.9899 12.8723 C.2 1 UNCH 0.1600 12 C12 -1.8296 3.1279 13.4801 C.2 1 UNCH -0.1500 13 N1 1.9625 0.6254 13.9472 N.3 1 UNCH -0.5390 14 N2 -0.7491 -3.2046 15.1876 N.1 1 UNCH -0.5571 15 N3 -3.0015 3.9756 11.5507 N.2 1 UNCH -0.6200 16 O1 2.4259 -1.3661 14.9271 O.2 1 UNCH -0.5700 17 H1 2.9506 0.8407 14.0269 H 1 UNCH 0.3700 18 H2 -1.7387 -0.2624 13.6855 H 1 UNCH 0.1500 19 H3 2.5289 2.5989 12.1731 H 1 UNCH 0.0000 20 H4 1.0675 3.5373 12.4756 H 1 UNCH 0.0000 21 H5 2.2433 3.3185 13.7707 H 1 UNCH 0.0000 22 H6 -0.9576 1.4363 10.6574 H 1 UNCH 0.1500 23 H7 -2.6019 3.0677 9.7429 H 1 UNCH 0.1500 24 H8 -3.2645 4.7370 13.4489 H 1 UNCH 0.1500 25 H9 -1.6532 3.1890 14.5486 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 1 5 1 3 1 8 1 4 2 6 1 5 2 13 1 6 3 4 1 7 3 13 am 8 3 16 2 9 4 5 2 10 4 7 1 11 5 18 1 12 6 19 1 13 6 20 1 14 6 21 1 15 7 14 3 16 8 9 2 17 8 12 1 18 9 10 1 19 9 22 1 20 10 15 2 21 10 23 1 22 11 12 2 23 11 15 1 24 11 24 1 25 12 25 1 26 13 17 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-CYANO-2-METHYL-(3,4'-BIPYRIDIN)-6(1H)-ONE (INOTROPIC CARD @MOLECULE FILNOD 24 25 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 8.4312 6.6818 1.4450 S.2 1 UNCH 0.4980 2 O1 9.1655 5.7733 0.5057 O.2 1 UNCH -0.5000 3 O2 10.1883 6.1464 3.2192 O.3 1 UNCH -0.3000 4 N1 9.3629 7.2373 2.7309 N.3 1 UNCH -0.4320 5 C1 10.2094 8.4294 2.4604 C.3 1 UNCH 0.4135 6 C2 9.4778 9.1502 1.3471 C.2 1 UNCH -0.1435 7 C3 9.6657 10.4544 0.8981 C.2 1 UNCH -0.1500 8 C4 8.9175 10.9083 -0.1914 C.2 1 UNCH -0.1500 9 C5 7.9999 10.0626 -0.8294 C.2 1 UNCH -0.1500 10 C6 7.8153 8.7540 -0.3805 C.2 1 UNCH -0.1500 11 C7 8.5541 8.3150 0.7099 C.2 1 UNCH 0.0640 12 C8 10.2885 9.2593 3.7471 C.3 1 UNCH 0.0000 13 C9 11.6297 8.0876 1.9640 C.3 1 UNCH 0.0000 14 H1 9.6937 5.8696 4.0110 H 1 UNCH 0.4000 15 H2 10.3896 11.1126 1.3692 H 1 UNCH 0.1500 16 H3 9.0564 11.9235 -0.5566 H 1 UNCH 0.1500 17 H4 7.4334 10.4268 -1.6833 H 1 UNCH 0.1500 18 H5 7.1120 8.0936 -0.8782 H 1 UNCH 0.1500 19 H6 9.2935 9.5728 4.0861 H 1 UNCH 0.0000 20 H7 10.8824 10.1692 3.6031 H 1 UNCH 0.0000 21 H8 10.7549 8.6899 4.5596 H 1 UNCH 0.0000 22 H9 11.6092 7.4489 1.0728 H 1 UNCH 0.0000 23 H10 12.1839 8.9953 1.6959 H 1 UNCH 0.0000 24 H11 12.2142 7.5714 2.7341 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 4 1 3 1 11 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 5 12 1 9 5 13 1 10 6 7 2 11 6 11 1 12 7 8 1 13 7 15 1 14 8 9 2 15 8 16 1 16 9 10 1 17 9 17 1 18 10 11 2 19 10 18 1 20 12 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-HYDROXY-3,3-DIMETHYL-2,3-DIHYDRO-1,2-BENZOTHIAZOLE-1-OXID @MOLECULE FINBIN 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -3.1500 12.5977 4.0427 CL 1 UNCH -0.2900 2 CL2 -2.8978 10.6911 1.8517 CL 1 UNCH -0.2900 3 CL3 -5.3319 10.7965 3.4309 CL 1 UNCH -0.2900 4 CL4 1.3918 9.6150 2.3751 CL 1 UNCH -0.2900 5 CL5 1.8028 7.8032 4.6218 CL 1 UNCH -0.2900 6 CL6 0.8292 6.7908 2.0809 CL 1 UNCH -0.2900 7 CL7 -2.4731 10.6918 8.0103 CL 1 UNCH -0.2900 8 CL8 0.4325 10.4746 7.9110 CL 1 UNCH -0.2900 9 CL9 -1.1382 8.3624 9.1155 CL 1 UNCH -0.2900 10 P1 -2.7763 7.2510 4.9377 P 1 UNCH 0.3030 11 P2 -1.0477 9.9499 4.8182 P 1 UNCH -0.5007 12 O1 -3.4172 8.5333 4.1804 O.3 1 UNCH -0.3810 13 O2 -1.3294 7.1974 4.2082 O.3 1 UNCH -0.3810 14 O3 -2.3504 7.9457 6.3393 O.3 1 UNCH -0.3810 15 C1 -2.9749 9.8622 4.5306 C.3 1 UNCH 0.4469 16 C2 -0.7624 8.4066 3.6600 C.3 1 UNCH 0.4469 17 C3 -1.1872 8.7995 6.3871 C.3 1 UNCH 0.4469 18 C4 -3.5322 10.9184 3.5152 C.3 1 UNCH 0.8700 19 C5 0.7284 8.1771 3.2335 C.3 1 UNCH 0.8700 20 C6 -1.1081 9.5538 7.7589 C.3 1 UNCH 0.8700 21 H1 -3.4323 10.1072 5.4959 H 1 UNCH 0.0000 22 H2 -1.3068 8.6236 2.7339 H 1 UNCH 0.0000 23 H3 -0.3088 8.1448 6.3564 H 1 UNCH 0.0000 @BOND 1 1 18 1 2 2 18 1 3 3 18 1 4 4 19 1 5 5 19 1 6 6 19 1 7 7 20 1 8 8 20 1 9 9 20 1 10 10 12 1 11 10 13 1 12 10 14 1 13 11 15 1 14 11 16 1 15 11 17 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 15 21 1 21 16 19 1 22 16 22 1 23 17 20 1 24 17 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,6,7-TRIS(TRICHLOROMETHYL)-1,4-DIPHOSPHA-3,5,8-TRIOXABICYC @MOLECULE FINPEX 22 22 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -1.7189 3.6282 8.8078 O.3 1 CHGB -0.6500 2 O2 -1.0985 3.0196 6.7527 O.2 1 CHGB -0.5700 3 O3 -0.6845 -1.7611 8.8449 O.3 1 CHGB -0.6800 4 N1 -0.3226 0.4576 7.6174 N.3 1 CHGB -0.8220 5 C1 -1.2923 1.2171 8.4636 C.3 1 CHGB 0.5250 6 C2 -2.6359 0.4555 8.6172 C.3 1 CHGB 0.0000 7 C3 -2.1166 -0.1448 9.9480 C.3 1 CHGB 0.0000 8 C4 -1.0421 0.9727 9.9749 C.3 1 CHGB 0.0000 9 C5 -1.3645 2.6892 7.9045 C.2 1 CHGB 0.6670 10 C6 -1.6246 -1.5893 9.9137 C.3 1 CHGB 0.2800 11 H1 -3.5022 1.1154 8.7501 H 1 CHGB 0.0000 12 H2 -2.8797 -0.2645 7.8296 H 1 CHGB 0.0000 13 H3 -2.8447 -0.0404 10.7636 H 1 CHGB 0.0000 14 H4 -1.3172 1.8136 10.6223 H 1 CHGB 0.0000 15 H5 -0.0320 0.6549 10.2531 H 1 CHGB 0.0000 16 H6 -1.1297 -1.8495 10.8546 H 1 CHGB 0.0000 17 H7 -2.4612 -2.2758 9.7502 H 1 CHGB 0.0000 18 H8 -0.4294 -2.7099 8.8949 H 1 CHGB 0.4000 19 H9 0.6351 0.8144 7.7055 H 1 CHGB 0.4500 20 H10 -0.5745 0.5105 6.6211 H 1 CHGB 0.4500 21 H11 -0.3095 -0.5460 7.8966 H 1 CHGB 0.4500 22 H12 -1.7279 4.4895 8.3302 H 1 CHGB 0.5000 @BOND 1 1 9 1 2 1 22 1 3 2 9 2 4 3 10 1 5 3 18 1 6 4 5 1 7 4 19 1 8 4 20 1 9 4 21 1 10 5 6 1 11 5 8 1 12 5 9 1 13 6 7 1 14 6 11 1 15 6 12 1 16 7 8 1 17 7 10 1 18 7 13 1 19 8 14 1 20 8 15 1 21 10 16 1 22 10 17 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT CIS-1-AMMINO-3-HYDROXYMETHYL-CYCLOBUTANE-1-CARBOXYLIC ACID @MOLECULE FITGIY 28 28 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -0.2205 -0.3064 2.2550 N.2 1 UNCH -0.6960 2 C1 -0.4425 -1.5924 2.2286 C.2 1 UNCH 0.3746 3 C2 -1.8496 -2.1119 2.1954 C.3 1 UNCH 0.0610 4 C3 0.7225 -2.4848 2.2525 C.2 1 UNCH 0.0288 5 C4 0.8190 -3.9444 2.2740 C.2 1 UNCH 0.7056 6 O1 1.8305 -4.5584 2.5857 O.2 1 UNCH -0.5700 7 O2 -0.3532 -4.5082 1.8967 O.3 1 UNCH -0.4300 8 C5 -0.3422 -5.9415 1.8765 C.3 1 UNCH 0.2800 9 C6 -1.7161 -6.4163 1.4458 C.3 1 UNCH 0.0000 10 C7 1.7519 -1.6301 2.2962 C.2 1 UNCH -0.0382 11 N2 3.1085 -1.8997 2.3883 N.3 1 UNCH -0.9000 12 C8 1.2448 -0.2016 2.2841 C.3 1 UNCH 0.6642 13 C9 1.7043 0.5825 1.0584 C.3 1 UNCH 0.0000 14 O3 1.7258 0.4462 3.4471 O.3 1 UNCH -0.6800 15 H1 -2.0096 -2.8191 3.0134 H 1 UNCH 0.0000 16 H2 -2.5577 -1.2860 2.3122 H 1 UNCH 0.0000 17 H3 -2.0413 -2.5987 1.2355 H 1 UNCH 0.0000 18 H4 -0.1154 -6.3239 2.8780 H 1 UNCH 0.0000 19 H5 0.4125 -6.2952 1.1652 H 1 UNCH 0.0000 20 H6 -1.9662 -6.0237 0.4546 H 1 UNCH 0.0000 21 H7 -2.4839 -6.0505 2.1356 H 1 UNCH 0.0000 22 H8 -1.7598 -7.5085 1.4148 H 1 UNCH 0.0000 23 H9 3.2992 -2.8503 2.7168 H 1 UNCH 0.4000 24 H10 3.5782 -1.1971 2.9643 H 1 UNCH 0.4000 25 H11 2.7944 0.6946 1.0429 H 1 UNCH 0.0000 26 H12 1.2861 1.5959 1.0736 H 1 UNCH 0.0000 27 H13 1.3896 0.1034 0.1247 H 1 UNCH 0.0000 28 H14 0.9608 0.9806 3.7210 H 1 UNCH 0.4000 @BOND 1 1 2 2 2 1 12 1 3 2 3 1 4 2 4 1 5 3 15 1 6 3 16 1 7 3 17 1 8 4 5 1 9 4 10 2 10 5 6 2 11 5 7 1 12 7 8 1 13 8 9 1 14 8 18 1 15 8 19 1 16 9 20 1 17 9 21 1 18 9 22 1 19 10 11 1 20 10 12 1 21 11 23 1 22 11 24 1 23 12 13 1 24 12 14 1 25 13 25 1 26 13 26 1 27 13 27 1 28 14 28 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT ETHYL 3-AMINO-2-HYDROXY-2,5-DIMETHYL-2H-PYRROLE-4-CARBOXYLA @MOLECULE FITSEG 12 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 5.8489 2.2335 3.9648 C.3 1 UNCH 0.0050 2 C2 6.4483 2.2335 2.6641 C.1 1 UNCH 0.4521 3 N1 6.9010 2.2335 1.5979 N.1 1 UNCH -0.5571 4 C3 4.5532 1.4787 4.1603 C.3 1 UNCH 0.0050 5 C4 4.3830 0.7318 5.3721 C.1 1 UNCH 0.4521 6 N2 4.2609 0.1199 6.3478 N.1 1 UNCH -0.5571 7 H1 6.5597 2.2335 4.7871 H 1 UNCH 0.1000 8 H2 4.1132 1.0039 3.2874 H 1 UNCH 0.1000 9 C3B 4.5532 2.9883 4.1603 C.3 1 UNCH 0.0050 10 C4B 4.3830 3.7352 5.3721 C.1 1 UNCH 0.4521 11 H2B 4.1132 3.4631 3.2874 H 1 UNCH 0.1000 12 N2B 4.2609 4.3471 6.3478 N.1 1 UNCH -0.5571 @BOND 1 1 2 1 2 1 4 1 3 1 7 1 4 1 9 1 5 2 3 3 6 4 5 1 7 4 8 1 8 4 9 1 9 5 6 3 10 9 10 1 11 9 11 1 12 10 12 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT TRANS-CYCLOPROPANE-1,2,3-TRICARBONITRILE (FOR STEREOISOMER @MOLECULE FITTIL 19 20 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 3.4312 2.0183 0.0829 N.2 1 FITT -0.6200 2 C1 2.9252 1.1708 -0.8379 C.2 1 FITT 0.5210 3 N2 2.0390 0.2030 -0.6034 N.2 1 FITT -0.1560 4 C2 1.6236 0.0713 0.7013 C.2 1 FITT 0.5342 5 C3 2.1249 0.9215 1.6699 C.2 1 FITT -0.1516 6 C4 3.0400 1.9126 1.3669 C.2 1 FITT 0.4100 7 N3 1.5267 0.4962 2.8296 N.3 1 FITT 0.0332 8 C5 0.7023 -0.5515 2.5101 C.2 1 FITT 0.0365 9 N4 0.7402 -0.8283 1.2236 N.2 1 FITT -0.5653 10 N5 3.5773 2.7747 2.2889 N.3 1 FITT -0.9000 11 C6 1.5348 -0.6800 -1.6415 C.3 1 FITT 0.4880 12 H1 3.2817 1.3025 -1.8561 H 1 FITT 0.1500 13 H2 1.6775 0.8723 3.7578 H 1 FITT 0.2700 14 H3 4.1072 3.5381 1.8778 H 1 FITT 0.4000 15 H4 3.0703 3.0025 3.1318 H 1 FITT 0.4000 16 H5 0.1088 -1.0681 3.2568 H 1 FITT 0.1500 17 H6 1.9589 -0.3995 -2.6086 H 1 FITT 0.0000 18 H7 1.8280 -1.7019 -1.3880 H 1 FITT 0.0000 19 H8 0.4466 -0.5821 -1.6715 H 1 FITT 0.0000 @BOND 1 1 6 2 2 1 2 am 3 2 12 1 4 2 3 2 5 3 11 1 6 3 4 1 7 4 9 1 8 4 5 2 9 5 7 1 10 5 6 1 11 6 10 am 12 7 13 1 13 7 8 am 14 8 16 1 15 8 9 2 16 10 15 1 17 10 14 1 18 11 19 1 19 11 18 1 20 11 17 1 @SUBSTRUCTURE 1 FITT 1 @COMMENT COMMENT 3-METHYLADENINE HYDROCHLORIDE @MOLECULE FIVNUT 32 32 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.9348 3.6119 3.0533 S.2 1 UNCH -0.3800 2 O1 5.8247 0.7642 2.7663 O.2 1 UNCH -0.5700 3 N1 5.3405 2.8631 -0.6533 N.3 1 UNCH -0.5691 4 N2 2.9481 1.2269 3.4644 N.3 1 UNCH -0.8000 5 N3 4.1755 4.6790 6.1871 N.1 1 UNCH -0.5571 6 C1 5.2942 3.4949 0.5797 C.2 1 UNCH -0.0500 7 C2 5.4841 2.8920 1.7656 C.2 1 UNCH -0.1238 8 C3 5.7474 1.4182 1.7284 C.2 1 UNCH 0.5412 9 C4 5.8811 0.7578 0.3968 C.2 1 UNCH -0.1238 10 C5 5.6706 1.5179 -0.6874 C.2 1 UNCH -0.0500 11 C6 5.1715 3.6269 -1.8930 C.3 1 UNCH 0.3691 12 C7 5.4335 3.6304 3.0916 C.3 1 UNCH 0.1382 13 C8 4.4850 3.0168 4.1609 C.3 1 UNCH 0.2610 14 C9 6.8668 3.7739 3.6340 C.3 1 UNCH 0.0000 15 C10 3.1393 2.5786 3.5809 C.2 1 UNCH 0.3790 16 C11 4.2880 3.9481 5.2919 C.1 1 UNCH 0.3571 17 C12 6.2244 -0.6930 0.3667 C.3 1 UNCH 0.1382 18 H1 2.1082 0.8876 3.0084 H 1 UNCH 0.3700 19 H2 3.7266 0.5724 3.5380 H 1 UNCH 0.3700 20 H3 5.0890 4.5616 0.5213 H 1 UNCH 0.1500 21 H4 5.7464 1.0991 -1.6878 H 1 UNCH 0.1500 22 H5 4.4702 4.4573 -1.7537 H 1 UNCH 0.0000 23 H6 4.7732 2.9966 -2.6960 H 1 UNCH 0.0000 24 H7 6.1349 4.0349 -2.2162 H 1 UNCH 0.0000 25 H8 5.0829 4.6535 2.8870 H 1 UNCH 0.0000 26 H9 4.9660 2.1265 4.5877 H 1 UNCH 0.0000 27 H10 7.2827 2.8076 3.9396 H 1 UNCH 0.0000 28 H11 6.8970 4.4400 4.5025 H 1 UNCH 0.0000 29 H12 7.5333 4.2016 2.8761 H 1 UNCH 0.0000 30 H13 6.3013 -1.0703 -0.6585 H 1 UNCH 0.0000 31 H14 7.1861 -0.8698 0.8591 H 1 UNCH 0.0000 32 H15 5.4566 -1.2804 0.8806 H 1 UNCH 0.0000 @BOND 1 1 15 2 2 2 8 2 3 3 6 1 4 3 10 1 5 3 11 1 6 4 15 1 7 4 18 1 8 4 19 1 9 5 16 3 10 6 7 2 11 6 20 1 12 7 8 1 13 7 12 1 14 8 9 1 15 9 10 2 16 9 17 1 17 10 21 1 18 11 22 1 19 11 23 1 20 11 24 1 21 12 13 1 22 12 14 1 23 12 25 1 24 13 15 1 25 13 16 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 17 30 1 31 17 31 1 32 17 32 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-(1,5-DIMETHYL-4(1H)-PYRIDON-3-YL)-2-CYANO-N-BUTANETHIOAMI @MOLECULE FIVRAD 32 33 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -0.9773 11.4960 4.0923 S.3 1 FIVR 0.1807 2 O1 1.5545 7.6267 0.6164 O.2 1 FIVR -0.5700 3 N1 0.0331 10.4846 3.2732 N.2 1 FIVR -0.5095 4 N2 -0.0795 8.8138 1.5734 N.3 1 FIVR -0.4930 5 N3 2.0944 8.9525 2.3912 N.3 1 FIVR -0.7301 6 C1 -0.6688 9.7524 2.4082 C.2 1 FIVR 0.3518 7 C2 -2.0984 10.0146 2.3795 C.2 1 FIVR 0.0000 8 C3 -2.4218 11.0065 3.3091 C.2 1 FIVR 0.0400 9 C4 -3.7365 11.4635 3.5016 C.2 1 FIVR -0.1500 10 C5 -4.7546 10.8998 2.7301 C.2 1 FIVR -0.1500 11 C6 -4.4710 9.9112 1.7965 C.2 1 FIVR -0.1500 12 C7 -3.1577 9.4629 1.6130 C.2 1 FIVR -0.1500 13 C8 1.2241 8.4325 1.4848 C.2 1 FIVR 0.6900 14 C9 3.5213 8.7520 2.2821 C.3 1 FIVR 0.3001 15 C10 4.2293 9.1099 3.5841 C.3 1 FIVR 0.0000 16 C11 5.7387 8.9042 3.4717 C.3 1 FIVR 0.0000 17 C12 6.4477 9.2610 4.7684 C.3 1 FIVR 0.0000 18 H1 -0.6741 8.3466 0.9068 H 1 FIVR 0.3700 19 H2 1.7537 9.7762 2.8806 H 1 FIVR 0.3700 20 H3 -3.9585 12.2361 4.2320 H 1 FIVR 0.1500 21 H4 -5.7799 11.2391 2.8633 H 1 FIVR 0.1500 22 H5 -5.2750 9.4804 1.2032 H 1 FIVR 0.1500 23 H6 -2.9632 8.6867 0.8776 H 1 FIVR 0.1500 24 H7 3.8786 9.3818 1.4596 H 1 FIVR 0.0000 25 H8 3.7137 7.7077 2.0109 H 1 FIVR 0.0000 26 H9 4.0155 10.1542 3.8449 H 1 FIVR 0.0000 27 H10 3.8296 8.4951 4.4003 H 1 FIVR 0.0000 28 H11 5.9545 7.8594 3.2197 H 1 FIVR 0.0000 29 H12 6.1395 9.5232 2.6606 H 1 FIVR 0.0000 30 H13 6.2785 10.3098 5.0324 H 1 FIVR 0.0000 31 H14 6.0922 8.6368 5.5945 H 1 FIVR 0.0000 32 H15 7.5263 9.1063 4.6656 H 1 FIVR 0.0000 @BOND 1 1 8 1 2 1 3 1 3 2 13 2 4 3 6 2 5 4 18 1 6 4 13 am 7 4 6 am 8 5 19 1 9 5 14 1 10 5 13 am 11 6 7 1 12 7 12 1 13 7 8 2 14 8 9 1 15 9 20 1 16 9 10 2 17 10 21 1 18 10 11 1 19 11 22 1 20 11 12 2 21 12 23 1 22 14 25 1 23 14 24 1 24 14 15 1 25 15 27 1 26 15 26 1 27 15 16 1 28 16 29 1 29 16 28 1 30 16 17 1 31 17 32 1 32 17 31 1 33 17 30 1 @SUBSTRUCTURE 1 FIVR 1 @COMMENT COMMENT 1-N-BUTYL-3-(1,2-BENZISOTHIAZOL-3-YL)UREA (PHYTOCIDAL AGENT @MOLECULE FIXPIL 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 5.0484 1.2049 0.5083 C.2 1 FIXP 0.3870 2 C2 4.1838 0.5252 1.3661 C.2 1 FIXP -0.1500 3 C3 2.8455 0.9198 1.4489 C.2 1 FIXP -0.1500 4 C4 2.3697 1.9923 0.6828 C.2 1 FIXP -0.1435 5 C5 3.2566 2.6904 -0.1465 C.2 1 FIXP -0.1500 6 C6 4.5953 2.3018 -0.2341 C.2 1 FIXP -0.1500 7 C7 7.0882 -0.3713 0.5402 C.2 1 FIXP 0.2470 8 C8 8.4484 -0.0730 0.6217 C.2 1 FIXP -0.0840 9 C9 6.4473 -1.6665 0.4683 C.2 1 FIXP 0.5950 10 C10 0.9374 2.4294 0.7994 C.3 1 FIXP 0.1435 11 C11 7.2284 -2.9105 0.8128 C.3 1 FIXP 0.0610 12 N1 6.4530 0.8431 0.4441 N.2 1 FIXP 0.2410 13 N2 7.2594 1.8754 0.3902 N.2 1 FIXP -0.0819 14 O1 8.5277 1.3168 0.5190 O.3 1 FIXP -0.0191 15 O2 9.4818 -0.6964 0.7284 O.3 1 FIXP -0.7760 16 O3 5.2722 -1.7708 0.1081 O.2 1 FIXP -0.5700 17 H1 4.5225 -0.2918 1.9951 H 1 FIXP 0.1500 18 H2 2.1731 0.3854 2.1190 H 1 FIXP 0.1500 19 H3 2.9068 3.5405 -0.7307 H 1 FIXP 0.1500 20 H4 5.2607 2.8522 -0.8943 H 1 FIXP 0.1500 21 H5 0.2863 1.5771 1.0204 H 1 FIXP 0.0000 22 H6 0.8366 3.1696 1.5991 H 1 FIXP 0.0000 23 H7 0.5866 2.8712 -0.1392 H 1 FIXP 0.0000 24 H8 7.6988 -2.8065 1.7941 H 1 FIXP 0.0000 25 H9 7.9762 -3.1123 0.0418 H 1 FIXP 0.0000 26 H10 6.5448 -3.7641 0.8599 H 1 FIXP 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 12 1 4 2 3 1 5 2 17 1 6 3 4 2 7 3 18 1 8 4 5 1 9 4 10 1 10 5 6 2 11 5 19 1 12 6 20 1 13 7 8 2 14 7 9 1 15 7 12 1 16 8 14 1 17 8 15 1 18 9 11 1 19 9 16 2 20 10 21 1 21 10 22 1 22 10 23 1 23 11 24 1 24 11 25 1 25 11 26 1 26 12 13 2 27 13 14 1 @SUBSTRUCTURE 1 FIXP 1 @COMMENT COMMENT 4-ACETYL-3-(P-TOLYL)SYDNONE @MOLECULE FIYBIY 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.8736 2.9588 0.7491 S.1 1 FIYB 1.1433 2 O1 1.0726 1.6584 0.1414 O.2 1 FIYB -0.6500 3 O2 -0.7561 4.8572 -1.7033 O.2 1 FIYB -0.5700 4 O3 1.1857 5.4699 -0.7407 O.3 1 FIYB -0.4300 5 N1 -0.2174 3.9606 0.3549 N.2 1 FIYB -1.0195 6 C1 0.7468 2.6933 2.5083 C.2 1 FIYB -0.0090 7 C2 1.3313 1.5509 3.0644 C.2 1 FIYB -0.1500 8 C3 1.2508 1.3370 4.4405 C.2 1 FIYB -0.1500 9 C4 0.5843 2.2556 5.2525 C.2 1 FIYB -0.1500 10 C5 -0.0103 3.3870 4.6917 C.2 1 FIYB -0.1500 11 C6 0.0657 3.6088 3.3163 C.2 1 FIYB -0.1500 12 C7 0.0130 4.7593 -0.7599 C.2 1 FIYB 1.1500 13 C8 2.0522 5.3191 0.4038 C.3 1 FIYB 0.2800 14 C9 2.4062 3.8531 0.5903 C.3 1 FIYB 0.1052 15 C10 3.3019 6.1488 0.1415 C.3 1 FIYB 0.0000 16 H1 1.8393 0.8207 2.4380 H 1 FIYB 0.1500 17 H2 1.6983 0.4486 4.8799 H 1 FIYB 0.1500 18 H3 0.5158 2.0821 6.3240 H 1 FIYB 0.1500 19 H4 -0.5441 4.0902 5.3268 H 1 FIYB 0.1500 20 H5 -0.4200 4.4839 2.8918 H 1 FIYB 0.1500 21 H6 1.5431 5.7311 1.2846 H 1 FIYB 0.0000 22 H7 3.0364 3.6755 1.4650 H 1 FIYB 0.0000 23 H8 2.9060 3.4534 -0.2991 H 1 FIYB 0.0000 24 H9 3.0353 7.1997 -0.0149 H 1 FIYB 0.0000 25 H10 4.0028 6.0874 0.9795 H 1 FIYB 0.0000 26 H11 3.8115 5.8159 -0.7695 H 1 FIYB 0.0000 @BOND 1 1 14 1 2 1 6 1 3 1 5 2 4 1 2 2 5 3 12 2 6 4 13 1 7 4 12 1 8 5 12 am 9 6 11 1 10 6 7 2 11 7 16 1 12 7 8 1 13 8 17 1 14 8 9 2 15 9 18 1 16 9 10 1 17 10 19 1 18 10 11 2 19 11 20 1 20 13 21 1 21 13 15 1 22 13 14 1 23 14 23 1 24 14 22 1 25 15 26 1 26 15 25 1 27 15 24 1 @SUBSTRUCTURE 1 FIYB 1 @COMMENT COMMENT 6-METHYL-4-PHENYL-1,4,3-OXATHIAZIN-2(6H)-ONE 4-OXIDE @MOLECULE FIZGEA 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 6.6764 3.1648 2.9826 S.2 1 FIZG 0.0230 2 C1 7.3223 4.1506 1.6439 C.2 1 FIZG 0.1960 3 C2 7.4907 5.4294 1.9996 C.2 1 FIZG 0.1400 4 C3 7.0761 5.7031 3.3645 C.2 1 FIZG 0.1400 5 C4 6.5993 4.6253 3.9992 C.2 1 FIZG 0.1960 6 CL1 7.6386 3.3930 0.1607 CL 1 FIZG -0.1400 7 CL2 8.1107 6.6418 0.9609 CL 1 FIZG -0.1400 8 CL3 7.2023 7.2576 4.0725 CL 1 FIZG -0.1400 9 CL4 6.0646 4.4738 5.6008 CL 1 FIZG -0.1400 10 N1 5.2479 2.5412 2.6065 N.2 1 FIZG -0.2730 11 S2 3.9393 3.6182 2.3635 S.1 1 FIZG 1.4470 12 O1 3.3694 3.9729 3.6477 O.2 1 FIZG -0.6500 13 O2 4.3233 4.6485 1.4170 O.2 1 FIZG -0.6500 14 C5 2.7931 2.5380 1.5418 C.2 1 FIZG -0.0090 15 C6 1.8236 1.8608 2.2854 C.2 1 FIZG -0.1500 16 C7 0.9145 1.0283 1.6306 C.2 1 FIZG -0.1500 17 C8 0.9710 0.8685 0.2390 C.2 1 FIZG -0.1435 18 C9 1.9321 1.5763 -0.4960 C.2 1 FIZG -0.1500 19 C10 2.8447 2.4108 0.1511 C.2 1 FIZG -0.1500 20 C11 -0.0314 0.0003 -0.4644 C.3 1 FIZG 0.1435 21 H1 1.7638 1.9763 3.3655 H 1 FIZG 0.1500 22 H2 0.1569 0.5061 2.2120 H 1 FIZG 0.1500 23 H3 1.9712 1.4833 -1.5797 H 1 FIZG 0.1500 24 H4 3.5818 2.9562 -0.4343 H 1 FIZG 0.1500 25 H5 0.3975 -0.4327 -1.3742 H 1 FIZG 0.0000 26 H6 -0.9129 0.5901 -0.7340 H 1 FIZG 0.0000 27 H7 -0.3437 -0.8321 0.1750 H 1 FIZG 0.0000 @BOND 1 1 10 2 2 1 5 1 3 1 2 1 4 2 6 1 5 2 3 2 6 3 7 1 7 3 4 1 8 4 8 1 9 4 5 2 10 5 9 1 11 10 11 1 12 11 14 1 13 11 13 2 14 11 12 2 15 14 19 1 16 14 15 2 17 15 21 1 18 15 16 1 19 16 22 1 20 16 17 2 21 17 20 1 22 17 18 1 23 18 23 1 24 18 19 2 25 19 24 1 26 20 27 1 27 20 26 1 28 20 25 1 @SUBSTRUCTURE 1 FIZG 1 @COMMENT COMMENT TETRACHLOROTHIOPHENE-N-P-TOSYLIMIDE @MOLECULE FIZGOK 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.7957 1.3128 7.9486 S.1 1 FIZG 1.2735 2 C1 1.4860 0.8966 6.2778 C.2 1 FIZG 0.1230 3 C2 0.2127 1.1307 5.9565 C.2 1 FIZG 0.1400 4 C3 -0.5629 1.6810 7.0492 C.2 1 FIZG 0.1400 5 C4 0.1447 1.8482 8.1676 C.2 1 FIZG 0.1230 6 CL1 2.7726 0.2964 5.3600 CL 1 FIZG -0.1400 7 CL2 -0.4489 0.8414 4.4044 CL 1 FIZG -0.1400 8 CL3 -2.2166 2.0955 6.8949 CL 1 FIZG -0.1400 9 CL4 -0.2919 2.4706 9.6776 CL 1 FIZG -0.1400 10 N1 2.8683 2.4065 8.1591 N.2 1 FIZG -1.0195 11 C5 2.8022 3.6208 7.5007 C.2 1 FIZG 1.1500 12 O1 1.9115 3.9210 6.7174 O.2 1 FIZG -0.5700 13 O2 3.8375 4.4328 7.8267 O.3 1 FIZG -0.4300 14 C6 3.8245 5.7059 7.1764 C.3 1 FIZG 0.2800 15 C7 5.0365 6.4891 7.6422 C.3 1 FIZG 0.0000 16 O3 1.8915 0.0432 8.6558 O.2 1 FIZG -0.6500 17 H1 3.8696 5.5681 6.0902 H 1 FIZG 0.0000 18 H2 2.9103 6.2487 7.4418 H 1 FIZG 0.0000 19 H3 5.0696 7.4746 7.1694 H 1 FIZG 0.0000 20 H4 5.9591 5.9504 7.4022 H 1 FIZG 0.0000 21 H5 5.0171 6.6187 8.7294 H 1 FIZG 0.0000 @BOND 1 1 2 1 2 1 5 1 3 1 10 2 4 1 16 2 5 2 3 2 6 2 6 1 7 3 4 1 8 3 7 1 9 4 5 2 10 4 8 1 11 5 9 1 12 10 11 am 13 11 12 2 14 11 13 1 15 13 14 1 16 14 15 1 17 14 17 1 18 14 18 1 19 15 19 1 20 15 20 1 21 15 21 1 @SUBSTRUCTURE 1 FIZG 1 @COMMENT COMMENT TETRACHLOROTHIOPHENE-N-ETHOXYCARBONYLIMIDE-S-OXIDE @MOLECULE FIZJED 16 16 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -0.3770 -1.2805 0.2870 N.2 1 FIZJ -0.3100 2 N2 0.8471 -0.8307 0.6782 N.2 1 FIZJ -0.3100 3 C1 -1.1896 -0.4364 -0.3804 C.2 1 FIZJ 0.7025 4 O1 -2.4403 -0.8366 -0.8013 O.3 1 FIZJ -0.3625 5 C2 -2.7343 -2.1833 -0.4533 C.3 1 FIZJ 0.2800 6 H1 -2.0368 -2.8794 -0.9322 H 1 FIZJ 0.0000 7 H2 -2.7425 -2.3207 0.6337 H 1 FIZJ 0.0000 8 H3 -3.7382 -2.4124 -0.8240 H 1 FIZJ 0.0000 9 C1D 1.1896 0.4364 0.3804 C.2 1 FIZJ 0.7025 10 N2D -0.8471 0.8307 -0.6782 N.2 1 FIZJ -0.3100 11 N1D 0.3770 1.2805 -0.2870 N.2 1 FIZJ -0.3100 12 O1D 2.4403 0.8366 0.8013 O.3 1 FIZJ -0.3625 13 C2D 2.7343 2.1833 0.4533 C.3 1 FIZJ 0.2800 14 H1D 2.0368 2.8794 0.9322 H 1 FIZJ 0.0000 15 H2D 2.7425 2.3207 -0.6337 H 1 FIZJ 0.0000 16 H3D 3.7382 2.4124 0.8240 H 1 FIZJ 0.0000 @BOND 1 1 3 2 2 1 2 1 3 2 9 2 4 3 10 am 5 3 4 1 6 4 5 1 7 5 8 1 8 5 7 1 9 5 6 1 10 9 12 1 11 9 11 am 12 10 11 2 13 12 13 1 14 13 16 1 15 13 15 1 16 13 14 1 @SUBSTRUCTURE 1 FIZJ 1 @COMMENT COMMENT 3,6-DIMETHOXY-1,2,4,5-TETRAZINE @MOLECULE FOBJUB01 14 14 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 3.9696 6.2231 4.4243 O.2 1 UNCH -0.9000 2 O2 4.7595 4.2100 5.1458 O.3 1 UNCH -0.9000 3 N1 4.5917 7.6307 6.3867 N.3 1 UNCH -0.7460 4 C1 4.5409 5.4448 5.2618 C.2 1 UNCH 0.9470 5 C2 4.9577 6.1902 6.4845 C.3 1 UNCH 0.2490 6 C3 4.8973 5.5557 7.8468 C.3 1 UNCH -0.2000 7 C4 6.2292 5.8511 7.2127 C.3 1 UNCH -0.2000 8 H1 5.4047 8.2412 6.3376 H 1 UNCH 0.4500 9 H2 4.1344 7.6472 5.4338 H 1 UNCH 0.4500 10 H3 3.8814 7.9034 7.0628 H 1 UNCH 0.4500 11 H4 4.6002 6.1452 8.7037 H 1 UNCH 0.1000 12 H5 4.5920 4.5138 7.9023 H 1 UNCH 0.1000 13 H6 6.8324 6.6402 7.6411 H 1 UNCH 0.1000 14 H7 6.8061 5.0048 6.8482 H 1 UNCH 0.1000 @BOND 1 1 4 2 2 2 4 1 3 3 5 1 4 3 8 1 5 3 9 1 6 3 10 1 7 4 5 1 8 5 6 1 9 5 7 1 10 6 7 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-AMINOCYCLOPROPANECARBOXYLIC ACID HEMIHYDRATE @MOLECULE FODTUN 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.1444 4.4102 8.8417 C.3 1 UNCH 0.0610 2 C2 2.0718 4.6517 7.6772 C.2 1 UNCH 0.5690 3 O1 2.6808 3.7203 7.1557 O.2 1 UNCH -0.5700 4 N1 2.1608 5.9542 7.2421 N.3 1 UNCH -0.5851 5 C3 2.9615 6.4663 6.0685 C.3 1 UNCH 0.2780 6 C4 1.8598 6.8515 5.0073 C.3 1 UNCH 0.0000 7 C5 2.9777 8.0429 6.3096 C.3 1 UNCH 0.0000 8 C6 1.4432 7.8121 6.1809 C.3 1 UNCH 0.0000 9 C7 1.0668 6.9234 7.3709 C.3 1 UNCH 0.3001 10 C8 4.3139 5.8372 5.6091 C.2 1 UNCH 0.5770 11 O2 5.3725 6.4715 5.5414 O.2 1 UNCH -0.5700 12 N2 4.2533 4.5096 5.2312 N.3 1 UNCH -0.7301 13 C9 5.4578 3.7796 4.9318 C.3 1 UNCH 0.3001 14 H1 1.4626 3.5081 9.3729 H 1 UNCH 0.0000 15 H2 0.1241 4.2701 8.4760 H 1 UNCH 0.0000 16 H3 1.1779 5.2426 9.5496 H 1 UNCH 0.0000 17 H4 1.1384 6.0702 4.7489 H 1 UNCH 0.0000 18 H5 2.2123 7.3291 4.0860 H 1 UNCH 0.0000 19 H6 3.4444 8.6544 5.5285 H 1 UNCH 0.0000 20 H7 3.3373 8.3829 7.2859 H 1 UNCH 0.0000 21 H8 0.8110 8.6684 5.9490 H 1 UNCH 0.0000 22 H9 0.0944 6.4397 7.2445 H 1 UNCH 0.0000 23 H10 1.1358 7.4394 8.3323 H 1 UNCH 0.0000 24 H11 3.4989 3.9810 5.6725 H 1 UNCH 0.3700 25 H12 5.1813 2.8112 4.5089 H 1 UNCH 0.0000 26 H13 6.0235 3.6342 5.8561 H 1 UNCH 0.0000 27 H14 6.0669 4.3390 4.2166 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 9 1 9 5 6 1 10 5 7 1 11 5 10 1 12 6 8 1 13 6 17 1 14 6 18 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 9 1 19 8 21 1 20 9 22 1 21 9 23 1 22 10 11 2 23 10 12 am 24 12 13 1 25 12 24 1 26 13 25 1 27 13 26 1 28 13 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-ACETYL-2,4-METHANOPROLINE-N'-METHYLAMIDE PEPSEQ A=1 PRO* @MOLECULE FOGBIM 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 7.6466 1.6567 -1.6392 SI 1 FOGB 0.5389 2 O1 8.9802 0.9814 -2.4318 O.3 1 FOGB -0.4474 3 N1 8.9440 -0.4473 -0.6875 N.2 1 FOGB -0.0922 4 C1 7.9608 3.3707 -1.0269 C.3 1 FOGB -0.0805 5 C2 6.0760 1.4897 -2.5968 C.3 1 FOGB -0.0805 6 C3 7.7603 0.3764 -0.2427 C.3 1 FOGB 0.2656 7 C4 9.3583 -1.6184 0.1274 C.3 1 FOGB 0.3461 8 C5 10.7698 -2.0587 -0.2379 C.3 1 FOGB 0.0000 9 C6 10.9403 -2.1344 -1.7513 C.3 1 FOGB 0.0000 10 C7 10.6978 -0.7628 -2.3693 C.3 1 FOGB 0.0610 11 C8 9.5019 -0.0925 -1.7969 C.2 1 FOGB 0.4890 12 H11 8.0478 4.0770 -1.8582 H 1 FOGB 0.0000 13 H12 7.1475 3.7150 -0.3808 H 1 FOGB 0.0000 14 H13 8.8889 3.4210 -0.4492 H 1 FOGB 0.0000 15 H21 5.9188 0.4569 -2.9230 H 1 FOGB 0.0000 16 H22 6.0891 2.1221 -3.4898 H 1 FOGB 0.0000 17 H23 5.2118 1.7832 -1.9931 H 1 FOGB 0.0000 18 H31 8.0025 0.8167 0.7277 H 1 FOGB 0.0000 19 H32 6.8916 -0.2843 -0.1882 H 1 FOGB 0.0000 20 H41 9.3029 -1.3346 1.1832 H 1 FOGB 0.0000 21 H42 8.6307 -2.4130 -0.0680 H 1 FOGB 0.0000 22 H51 10.9790 -3.0344 0.2146 H 1 FOGB 0.0000 23 H52 11.5005 -1.3517 0.1760 H 1 FOGB 0.0000 24 H61 10.2303 -2.8612 -2.1653 H 1 FOGB 0.0000 25 H62 11.9470 -2.4844 -2.0041 H 1 FOGB 0.0000 26 H71 10.5759 -0.8572 -3.4535 H 1 FOGB 0.0000 27 H72 11.5616 -0.1126 -2.1862 H 1 FOGB 0.0000 @BOND 1 1 6 1 2 1 5 1 3 1 4 1 4 1 2 1 5 2 11 1 6 3 11 2 7 3 7 1 8 3 6 1 9 4 14 1 10 4 13 1 11 4 12 1 12 5 17 1 13 5 16 1 14 5 15 1 15 6 19 1 16 6 18 1 17 7 21 1 18 7 20 1 19 7 8 1 20 8 23 1 21 8 22 1 22 8 9 1 23 9 25 1 24 9 24 1 25 9 10 1 26 10 27 1 27 10 26 1 28 10 11 1 @SUBSTRUCTURE 1 FOGB 1 @COMMENT COMMENT (1-(DIMETHYLSILYL)METHYL)-2-PIPERIDONE IODIDE (AT -120 DEG. @MOLECULE FOGVIG01 35 35 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 5.4088 1.4158 -1.6006 N.3 1 UNCH -0.8500 2 N2 5.3358 0.2230 0.2586 N.3 1 UNCH -0.8500 3 C1 5.1522 1.4594 -0.2697 C.2 1 UNCH 0.5500 4 N3 4.8118 2.5686 0.2914 N.2 1 UNCH -0.5760 5 C2 4.5433 2.5687 1.6227 C.2 1 UNCH 0.5041 6 N4 4.4627 1.5370 2.4447 N.2 1 UNCH -0.5653 7 C3 4.1376 1.9412 3.7333 C.2 1 UNCH 0.0462 8 C4 3.9908 3.3063 3.8806 C.2 1 UNCH -0.1100 9 S1 4.2375 4.0926 2.3829 S.3 1 UNCH -0.0800 10 C5 4.0025 0.9154 4.8121 C.3 1 UNCH 0.4110 11 S2 2.7100 -0.3314 4.4654 S.3 1 UNCH -0.4600 12 C6 1.2137 0.7208 4.4801 C.3 1 UNCH 0.2300 13 C7 0.4452 0.6235 5.7940 C.3 1 UNCH 0.0610 14 C8 1.2030 1.2418 6.9638 C.2 1 UNCH 0.4390 15 N5 1.3938 2.5150 6.8974 N.2 1 UNCH -0.6380 16 S3 2.1935 3.3561 8.0035 S.1 1 UNCH 1.6260 17 O1 2.8611 4.4543 7.3418 O.2 1 UNCH -0.6500 18 O2 2.9445 2.4851 8.8839 O.2 1 UNCH -0.6500 19 N6 1.0618 4.0979 8.9852 N.3 1 UNCH -0.9780 20 N7 1.5992 0.3706 7.9456 N.3 1 UNCH -0.8500 21 H1 5.4839 2.3535 -1.9817 H 1 UNCH 0.4000 22 H2 6.2375 0.8709 -1.8070 H 1 UNCH 0.4000 23 H3 5.0030 0.1910 1.2268 H 1 UNCH 0.4000 24 H4 4.8749 -0.4962 -0.2854 H 1 UNCH 0.4000 25 H5 3.7503 3.8684 4.7726 H 1 UNCH 0.1500 26 H6 3.8081 1.3811 5.7821 H 1 UNCH 0.0000 27 H7 4.9538 0.3800 4.9047 H 1 UNCH 0.0000 28 H8 0.5685 0.3549 3.6740 H 1 UNCH 0.0000 29 H9 1.4584 1.7584 4.2391 H 1 UNCH 0.0000 30 H10 -0.5003 1.1715 5.6937 H 1 UNCH 0.0000 31 H11 0.1829 -0.4172 6.0180 H 1 UNCH 0.0000 32 H12 1.3830 4.0566 9.9515 H 1 UNCH 0.4200 33 H13 0.9330 5.0562 8.6607 H 1 UNCH 0.4200 34 H14 2.3122 0.7188 8.5916 H 1 UNCH 0.4000 35 H15 1.7477 -0.5987 7.6801 H 1 UNCH 0.4000 @BOND 1 1 3 am 2 1 21 1 3 1 22 1 4 2 3 am 5 2 23 1 6 2 24 1 7 3 4 2 8 4 5 am 9 5 6 2 10 5 9 1 11 6 7 1 12 7 8 2 13 7 10 1 14 8 9 1 15 8 25 1 16 10 11 1 17 10 26 1 18 10 27 1 19 11 12 1 20 12 13 1 21 12 28 1 22 12 29 1 23 13 14 1 24 13 30 1 25 13 31 1 26 14 15 2 27 14 20 am 28 15 16 1 29 16 17 2 30 16 18 2 31 16 19 1 32 19 32 1 33 19 33 1 34 20 34 1 35 20 35 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-((2-(DIAMINOMETHYLENEAMINO)-1,3-THIAZOL-4-YL)METHYLTHIO)- @MOLECULE FOHXEF 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.1665 4.8608 4.2586 S.2 1 FOHP -0.3800 2 S2 5.1410 3.8307 5.5829 S.3 1 FOHP -0.3710 3 N8 2.1531 0.4921 3.2606 N.3 1 FOHP -0.8191 4 C81 2.4608 1.6904 3.8345 C.2 1 FOHP 0.5600 5 N1 3.5745 2.0271 4.3621 N.2 1 FOHP -0.6610 6 C2 3.6303 3.2931 4.8686 C.2 1 FOHP 0.8020 7 N3 2.6603 4.1417 4.8562 N.2 1 FOHP -0.6610 8 C4 1.4628 3.7824 4.3046 C.2 1 FOHP 0.6510 9 N5 1.3752 2.5147 3.8060 N.3 1 FOHP -0.4201 10 C6 0.2558 1.8375 3.1645 C.3 1 FOHP 0.3001 11 C7 0.7171 0.3754 3.0745 C.3 1 FOHP 0.3691 12 C9 5.6735 2.3144 6.4260 C.3 1 FOHP 0.2300 13 C10 4.7814 1.9881 7.6222 C.3 1 FOHP 0.0000 14 C11 5.2708 0.7413 8.3447 C.3 1 FOHP 0.0000 15 H8 2.6986 -0.3120 3.5461 H 1 FOHP 0.4000 16 H61 -0.6665 1.9488 3.7419 H 1 FOHP 0.0000 17 H62 0.1151 2.2750 2.1699 H 1 FOHP 0.0000 18 H71 0.4596 -0.0835 2.1163 H 1 FOHP 0.0000 19 H72 0.2852 -0.2173 3.8878 H 1 FOHP 0.0000 20 H91 6.6995 2.4820 6.7718 H 1 FOHP 0.0000 21 H92 5.7120 1.4789 5.7196 H 1 FOHP 0.0000 22 H101 4.7744 2.8253 8.3307 H 1 FOHP 0.0000 23 H102 3.7464 1.8207 7.3029 H 1 FOHP 0.0000 24 H111 4.6245 0.5209 9.2001 H 1 FOHP 0.0000 25 H112 6.2913 0.8780 8.7165 H 1 FOHP 0.0000 26 H113 5.2604 -0.1272 7.6783 H 1 FOHP 0.0000 @BOND 1 1 8 2 2 2 6 1 3 2 12 1 4 3 4 am 5 3 11 1 6 3 15 1 7 4 5 2 8 4 9 am 9 5 6 am 10 6 7 2 11 7 8 1 12 8 9 1 13 9 10 1 14 10 11 1 15 10 16 1 16 10 17 1 17 11 18 1 18 11 19 1 19 12 13 1 20 12 20 1 21 12 21 1 22 13 14 1 23 13 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 @SUBSTRUCTURE 1 FOHP 1 @COMMENT COMMENT 2-N-PROPYLTHIO-7,8-DIHYDROIMIDAZO(1,2-A)-1,3,5-TRIAZINE-4(6 @MOLECULE FOHYAC 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 5.9746 1.5246 0.6052 S.1 1 UNCH 1.4950 2 CL1 7.8132 1.4834 1.4954 CL 1 UNCH -0.1860 3 O1 5.0085 1.4262 1.6794 O.2 1 UNCH -0.6500 4 O2 6.0047 2.6363 -0.3223 O.2 1 UNCH -0.6500 5 C1 5.9883 0.0075 -0.3051 C.2 1 UNCH -0.0090 6 C2 5.5008 -1.1594 0.2892 C.2 1 UNCH -0.1500 7 C3 5.4972 -2.3506 -0.4382 C.2 1 UNCH -0.1500 8 C4 5.9591 -2.3771 -1.7613 C.2 1 UNCH -0.1435 9 C5 6.4455 -1.1987 -2.3437 C.2 1 UNCH -0.1500 10 C6 6.4525 -0.0033 -1.6230 C.2 1 UNCH -0.1500 11 C7 5.9826 -3.6668 -2.5293 C.3 1 UNCH 0.1435 12 H2 5.1250 -1.1541 1.3105 H 1 UNCH 0.1500 13 H3 5.1261 -3.2601 0.0310 H 1 UNCH 0.1500 14 H5 6.8172 -1.2059 -3.3668 H 1 UNCH 0.1500 15 H6 6.8203 0.9052 -2.0959 H 1 UNCH 0.1500 16 H7 5.1658 -4.3243 -2.2136 H 1 UNCH 0.0000 17 H8 5.8566 -3.4851 -3.6018 H 1 UNCH 0.0000 18 H9 6.9346 -4.1813 -2.3665 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 5 1 5 5 6 2 6 5 10 1 7 6 7 1 8 6 12 1 9 7 8 2 10 7 13 1 11 8 9 1 12 8 11 1 13 9 10 2 14 9 14 1 15 10 15 1 16 11 16 1 17 11 17 1 18 11 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4-METHYL-BENZENESULFONYL CHLORIDE @MOLECULE FOJBEL 27 27 1 0 0 SMALL USER_CHARGES @ATOM 1 S3 0.8225 3.0387 15.7481 S.2 1 FOJB 0.1130 2 O1 1.0741 1.5282 17.9770 O.3 1 FOJB -0.5600 3 O11 -0.6736 2.9481 15.8262 O.2 1 FOJB -0.5000 4 C2 1.5333 2.7541 17.4062 C.3 1 FOJB 0.4735 5 C4 1.4515 1.4761 15.0293 C.3 1 FOJB 0.1935 6 C5 1.0001 0.2877 15.8821 C.3 1 FOJB 0.0000 7 C6 1.5506 0.3741 17.2986 C.3 1 FOJB 0.2800 8 C7 0.9672 1.3156 13.5783 C.3 1 FOJB 0.0000 9 C8 1.6031 2.3233 12.6140 C.3 1 FOJB 0.0000 10 C9 1.1578 2.0745 11.1807 C.3 1 FOJB 0.0000 11 C10 1.1271 3.8862 18.3368 C.3 1 FOJB 0.0000 12 H101 1.6221 2.8025 10.5081 H 1 FOJB 0.0000 13 H102 0.0713 2.1687 11.0860 H 1 FOJB 0.0000 14 H103 1.4469 1.0725 10.8478 H 1 FOJB 0.0000 15 H81 -0.1260 1.3989 13.5274 H 1 FOJB 0.0000 16 H82 1.2204 0.3054 13.2309 H 1 FOJB 0.0000 17 H61 1.3439 -0.6491 15.4279 H 1 FOJB 0.0000 18 H62 -0.0960 0.2495 15.9212 H 1 FOJB 0.0000 19 H31 2.6256 2.7387 17.3150 H 1 FOJB 0.0000 20 H71 2.5464 1.5389 15.0384 H 1 FOJB 0.0000 21 H91 1.3323 3.3475 12.8913 H 1 FOJB 0.0000 22 H92 2.6955 2.2495 12.6672 H 1 FOJB 0.0000 23 H51 2.6470 0.3657 17.3047 H 1 FOJB 0.0000 24 H52 1.2177 -0.4991 17.8694 H 1 FOJB 0.0000 25 H111 1.4557 4.8592 17.9574 H 1 FOJB 0.0000 26 H112 1.5634 3.7358 19.3303 H 1 FOJB 0.0000 27 H113 0.0402 3.9183 18.4746 H 1 FOJB 0.0000 @BOND 1 1 3 2 2 1 4 1 3 1 5 1 4 2 4 1 5 2 7 1 6 4 11 1 7 4 19 1 8 5 6 1 9 5 8 1 10 5 20 1 11 6 7 1 12 6 17 1 13 6 18 1 14 7 23 1 15 7 24 1 16 8 9 1 17 8 15 1 18 8 16 1 19 9 10 1 20 9 21 1 21 9 22 1 22 10 12 1 23 10 13 1 24 10 14 1 25 11 25 1 26 11 26 1 27 11 27 1 @SUBSTRUCTURE 1 FOJB 1 @COMMENT COMMENT (2S-C-,3R-S-,4R-C-)-2-METHYL-4-PROPYL-1,3-OXATHIANE-3-OXIDE @MOLECULE FOJPAV 26 28 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.7261 0.2653 5.2889 S.3 1 FOJL -0.3310 2 C2 3.5434 0.2686 5.0922 C.3 1 FOJL 0.2910 3 C3 3.8354 0.7449 3.6783 C.2 1 FOJL 0.5690 4 O3 4.9738 0.8566 3.2422 O.2 1 FOJL -0.5700 5 N4 2.6521 1.0166 3.0079 N.3 1 FOJL -0.2290 6 C5 2.5069 1.4575 1.7032 C.2 1 FOJL 0.7710 7 O5 3.3475 1.7139 0.8607 O.2 1 FOJL -0.5700 8 S6 0.7571 1.6143 1.3894 S.3 1 FOJL -0.2420 9 C7 0.3698 1.0846 3.0073 C.2 1 FOJL 0.0726 10 C71 1.4854 0.8220 3.6950 C.2 1 FOJL 0.2100 11 C8 -1.0289 0.9880 3.4222 C.2 1 FOJL 0.0284 12 C9 -1.9263 0.1598 2.7344 C.2 1 FOJL -0.1500 13 C10 -3.2624 0.0672 3.1357 C.2 1 FOJL -0.1500 14 C11 -3.7242 0.7931 4.2382 C.2 1 FOJL -0.1435 15 C12 -2.8359 1.6332 4.9172 C.2 1 FOJL -0.1500 16 C13 -1.4998 1.7263 4.5160 C.2 1 FOJL -0.1500 17 C14 -5.1655 0.7199 4.6474 C.3 1 FOJL 0.1435 18 H21 3.9328 -0.7435 5.2268 H 1 FOJL 0.0000 19 H11 3.9928 0.9570 5.8120 H 1 FOJL 0.0000 20 H9 -1.5971 -0.4245 1.8775 H 1 FOJL 0.1500 21 H10 -3.9401 -0.5774 2.5799 H 1 FOJL 0.1500 22 H12 -3.1782 2.2232 5.7649 H 1 FOJL 0.1500 23 H13 -0.8358 2.3901 5.0656 H 1 FOJL 0.1500 24 H141 -5.2741 0.8800 5.7253 H 1 FOJL 0.0000 25 H142 -5.5859 -0.2659 4.4221 H 1 FOJL 0.0000 26 H143 -5.7444 1.4816 4.1162 H 1 FOJL 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 18 1 5 2 19 1 6 3 4 2 7 3 5 am 8 5 6 am 9 5 10 1 10 6 7 2 11 6 8 1 12 8 9 1 13 9 10 2 14 9 11 1 15 11 12 2 16 11 16 1 17 12 13 1 18 12 20 1 19 13 14 2 20 13 21 1 21 14 15 1 22 14 17 1 23 15 16 2 24 15 22 1 25 16 23 1 26 17 24 1 27 17 25 1 28 17 26 1 @SUBSTRUCTURE 1 FOJL 1 @COMMENT COMMENT 7-P-TOLYL-2,3-DIHYDRO-5H-THIAZOLO(4,3-B)THIAZOLE-3,5-DIONE @MOLECULE FONCOA 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.0073 1.5120 3.1780 C.3 1 FONC 0.0000 2 C2 8.0328 3.7764 2.5871 C.3 1 FONC 0.0000 3 C3 7.5252 5.9348 3.8164 C.2 1 FONC 0.5690 4 C4 7.8031 4.4194 3.9635 C.3 1 FONC 0.3611 5 O1 9.7217 4.3185 6.9671 O.2 1 FONC -0.5700 6 C5 8.9953 4.8099 6.1027 C.2 1 FONC 0.5770 7 N1 7.4692 6.5770 5.0382 N.3 1 FONC -0.5100 8 C6 8.2137 2.2440 2.5894 C.3 1 FONC 0.0000 9 C7 8.1088 6.0884 6.2715 C.3 1 FONC 0.2780 10 O2 7.2646 6.4940 2.7559 O.2 1 FONC -0.5700 11 N2 8.9474 4.2151 4.8558 N.3 1 FONC -0.7301 12 C8 8.8074 7.4590 6.3233 C.3 1 FONC 0.0000 13 C9 7.7905 7.9719 5.2950 C.3 1 FONC 0.2250 14 C10 8.4678 1.7542 1.1605 C.3 1 FONC 0.0000 15 H1 6.0823 1.7928 2.6632 H 1 FONC 0.0000 16 H2 6.8878 1.7335 4.2428 H 1 FONC 0.0000 17 H3 7.1285 0.4271 3.0865 H 1 FONC 0.0000 18 H4 9.0968 1.9834 3.1843 H 1 FONC 0.0000 19 H5 9.4185 3.3187 4.8499 H 1 FONC 0.3700 20 H6 7.1880 4.0274 1.9313 H 1 FONC 0.0000 21 H7 8.9197 4.2336 2.1269 H 1 FONC 0.0000 22 H8 7.3548 5.9550 7.0580 H 1 FONC 0.0000 23 H9 8.7788 7.9609 7.2948 H 1 FONC 0.0000 24 H10 9.8415 7.4548 5.9594 H 1 FONC 0.0000 25 H11 8.2194 8.5120 4.4476 H 1 FONC 0.0000 26 H12 6.9407 8.5225 5.7079 H 1 FONC 0.0000 27 H13 7.6142 1.9685 0.5084 H 1 FONC 0.0000 28 H14 8.6426 0.6731 1.1450 H 1 FONC 0.0000 29 H15 9.3518 2.2400 0.7340 H 1 FONC 0.0000 30 H16 6.9207 3.9880 4.4505 H 1 FONC 0.0000 @BOND 1 1 17 1 2 1 16 1 3 1 15 1 4 1 8 1 5 2 21 1 6 2 20 1 7 2 8 1 8 2 4 1 9 3 10 2 10 3 7 am 11 3 4 1 12 4 30 1 13 4 11 1 14 5 6 2 15 6 11 am 16 6 9 1 17 7 13 1 18 7 9 1 19 8 18 1 20 8 14 1 21 9 22 1 22 9 12 1 23 11 19 1 24 12 24 1 25 12 23 1 26 12 13 1 27 13 26 1 28 13 25 1 29 14 29 1 30 14 28 1 31 14 27 1 @SUBSTRUCTURE 1 FONC 1 @COMMENT COMMENT (3R,6R)-3-ISOBUTYL-1,4-DIAZABICYCLO(4.2.0)OCTANE-2,5-DIONE @MOLECULE FORGOI 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 I1 1.8692 1.0981 2.3029 I 1 FORG -0.0810 2 O1 1.2799 2.3035 9.2597 O.2 1 FORG -0.5700 3 O2 2.1430 4.2972 8.5187 O.3 1 FORG -0.4300 4 C1 1.7466 2.6166 6.9366 C.2 1 FORG 0.0862 5 C2 1.3104 1.3267 6.6014 C.2 1 FORG -0.1500 6 C3 1.3450 0.8903 5.2737 C.2 1 FORG -0.1500 7 C4 1.8166 1.7443 4.2773 C.2 1 FORG 0.0810 8 C5 2.2534 3.0299 4.5977 C.2 1 FORG -0.1500 9 C6 2.2187 3.4664 5.9262 C.2 1 FORG -0.1500 10 C7 1.6875 3.0287 8.3661 C.2 1 FORG 0.6338 11 C8 2.1165 4.7638 9.8685 C.3 1 FORG 0.2800 12 H2 0.9410 0.6548 7.3746 H 1 FORG 0.1500 13 H3 1.0020 -0.1138 5.0362 H 1 FORG 0.1500 14 H5 2.6228 3.7031 3.8277 H 1 FORG 0.1500 15 H6 2.5632 4.4717 6.1569 H 1 FORG 0.1500 16 H81 1.0908 4.7744 10.2504 H 1 FORG 0.0000 17 H82 2.7604 4.1447 10.5009 H 1 FORG 0.0000 18 H83 2.5008 5.7875 9.8803 H 1 FORG 0.0000 @BOND 1 1 7 1 2 2 10 2 3 3 10 1 4 3 11 1 5 4 5 2 6 4 9 1 7 4 10 1 8 5 6 1 9 5 12 1 10 6 7 2 11 6 13 1 12 7 8 1 13 8 9 2 14 8 14 1 15 9 15 1 16 11 16 1 17 11 17 1 18 11 18 1 @SUBSTRUCTURE 1 FORG 1 @COMMENT COMMENT METHYL 4-IODOBENZOATE @MOLECULE FORHEZ 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 9.8508 -1.0915 -0.4908 C.3 1 UNCH 0.1382 2 C2 10.0735 0.2241 -1.2043 C.2 1 UNCH -0.0372 3 C3 11.2459 0.5062 -1.8149 C.2 1 UNCH 0.0662 4 C4 12.4661 -0.3344 -1.9959 C.3 1 UNCH 0.1382 5 C5 7.6467 0.5419 -2.0696 C.1 1 UNCH 0.5931 6 N1 6.9089 -0.0629 -2.7287 N.1 1 UNCH -0.5571 7 N2 11.4086 1.8003 -2.4452 N.2 1 UNCH 0.8356 8 O1 12.1670 2.5983 -1.8825 O.3 1 UNCH -0.5200 9 O2 10.8132 1.9856 -3.5133 O.2 1 UNCH -0.5200 10 S1 8.7411 1.3733 -1.0797 S.3 1 UNCH -0.1370 11 H11 9.3042 -0.9448 0.4480 H 1 UNCH 0.0000 12 H12 10.7872 -1.5863 -0.2177 H 1 UNCH 0.0000 13 H13 9.2748 -1.7767 -1.1214 H 1 UNCH 0.0000 14 H41 12.2870 -1.3871 -1.7613 H 1 UNCH 0.0000 15 H42 13.2784 0.0189 -1.3519 H 1 UNCH 0.0000 16 H43 12.8135 -0.3061 -3.0353 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 10 1 7 3 4 1 8 3 7 1 9 4 14 1 10 4 15 1 11 4 16 1 12 5 6 3 13 5 10 1 14 7 8 1 15 7 9 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT CIS-3-NITRO-2-THIOCYANATO-2-BUTENE @MOLECULE FORJIF 22 26 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 1.8884 -6.7836 6.6679 CL 1 UNCH -0.2900 2 CL2 2.6408 -5.2644 3.6425 CL 1 UNCH -0.2900 3 CL3 0.0878 -7.6095 3.7431 CL 1 UNCH -0.2900 4 CL4 2.7299 -3.4390 6.8554 CL 1 UNCH -0.2900 5 CL5 0.4633 -4.2813 8.4886 CL 1 UNCH -0.2900 6 C1 0.9816 -5.3942 6.0266 C.3 1 UNCH 0.2900 7 C2 -0.5242 -5.6295 5.6941 C.3 1 UNCH 0.0000 8 C3 1.1291 -5.0100 4.5013 C.3 1 UNCH 0.2900 9 C4 -0.1376 -5.9075 4.2086 C.3 1 UNCH 0.2900 10 C5 1.0842 -4.0952 6.8397 C.3 1 UNCH 0.5800 11 H1 -1.0758 -6.3906 6.2486 H 1 UNCH 0.0000 12 C3A -1.1291 -4.1749 5.6558 C.3 1 UNCH 0.2900 13 C2A 0.5242 -3.5554 4.4630 C.3 1 UNCH 0.0000 14 C5A -1.0842 -5.0897 3.3174 C.3 1 UNCH 0.5800 15 C4A 0.1376 -3.2774 5.9485 C.3 1 UNCH 0.2900 16 CL2A -2.6408 -3.9205 6.5146 CL 1 UNCH -0.2900 17 C1A -0.9816 -3.7907 4.1305 C.3 1 UNCH 0.2900 18 H1A 1.0758 -2.7943 3.9085 H 1 UNCH 0.0000 19 CL4A -2.7299 -5.7459 3.3017 CL 1 UNCH -0.2900 20 CL5A -0.4633 -4.9036 1.6685 CL 1 UNCH -0.2900 21 CL3A -0.0878 -1.5754 6.4140 CL 1 UNCH -0.2900 22 CL1A -1.8884 -2.4012 3.4892 CL 1 UNCH -0.2900 @BOND 1 1 6 1 2 2 8 1 3 3 9 1 4 4 10 1 5 5 10 1 6 6 7 1 7 6 8 1 8 6 10 1 9 7 9 1 10 7 11 1 11 7 12 1 12 8 9 1 13 8 13 1 14 9 14 1 15 10 15 1 16 12 15 1 17 12 16 1 18 12 17 1 19 13 15 1 20 13 17 1 21 13 18 1 22 14 17 1 23 14 19 1 24 14 20 1 25 15 21 1 26 17 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,3,4,4,5,6,7,9,10,10-DECACHLOROPENTACYCLO(5.2.1.0-2,6-.0-3 @MOLECULE FORJUR 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 15.5245 1.8274 1.4136 S.3 1 UNCH -0.2850 2 N1 12.7801 -0.1123 -0.3417 N.3 1 UNCH 0.5926 3 N2 13.4665 0.1762 0.7925 N.2 1 UNCH -0.7068 4 C3 14.3696 1.0549 0.3588 C.2 1 UNCH 0.5710 5 N4 14.3642 1.2896 -0.9841 N.2 1 UNCH -0.5653 6 C5 13.3950 0.5263 -1.4221 C.2 1 UNCH 0.2705 7 N6 13.0951 0.3186 -2.7241 N.3 1 UNCH -0.8840 8 C7 11.6510 -0.9782 -0.3292 C.2 1 UNCH -0.0230 9 C8 11.7209 -2.2022 0.3860 C.2 1 UNCH -0.1435 10 C9 10.6109 -3.0633 0.3695 C.2 1 UNCH -0.1500 11 C10 9.4638 -2.7394 -0.3472 C.2 1 UNCH -0.1500 12 C11 9.3916 -1.5315 -1.0332 C.2 1 UNCH -0.1500 13 C12 10.4623 -0.6206 -1.0137 C.2 1 UNCH -0.1435 14 C13 10.2263 0.7111 -1.6807 C.3 1 UNCH 0.1435 15 C14 12.9383 -2.6535 1.1531 C.3 1 UNCH 0.1435 16 C15 14.9941 1.2254 3.0289 C.3 1 UNCH 0.2300 17 H9 8.4720 -1.2852 -1.5620 H 1 UNCH 0.1500 18 H10 8.6178 -3.4221 -0.3569 H 1 UNCH 0.1500 19 H11 10.6393 -4.0074 0.9109 H 1 UNCH 0.1500 20 H131 10.8071 1.5125 -1.2155 H 1 UNCH 0.0000 21 H132 9.1757 1.0078 -1.5778 H 1 UNCH 0.0000 22 H133 10.4551 0.6520 -2.7482 H 1 UNCH 0.0000 23 H141 13.8482 -2.5206 0.5593 H 1 UNCH 0.0000 24 H142 12.8821 -3.7210 1.3944 H 1 UNCH 0.0000 25 H143 13.0192 -2.1070 2.0975 H 1 UNCH 0.0000 26 H151 15.6388 1.6569 3.7996 H 1 UNCH 0.0000 27 H152 15.0769 0.1363 3.0861 H 1 UNCH 0.0000 28 H153 13.9637 1.5265 3.2383 H 1 UNCH 0.0000 29 H61 13.8063 0.6333 -3.3794 H 1 UNCH 0.4000 30 H62 12.6821 -0.5697 -2.9952 H 1 UNCH 0.4000 @BOND 1 1 4 1 2 1 16 1 3 2 3 1 4 2 6 am 5 2 8 1 6 3 4 2 7 4 5 am 8 5 6 2 9 6 7 am 10 7 29 1 11 7 30 1 12 8 9 2 13 8 13 1 14 9 10 1 15 9 15 1 16 10 11 2 17 10 19 1 18 11 12 1 19 11 18 1 20 12 13 2 21 12 17 1 22 13 14 1 23 14 20 1 24 14 21 1 25 14 22 1 26 15 23 1 27 15 24 1 28 15 25 1 29 16 26 1 30 16 27 1 31 16 28 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-AMINO-1-(2,6-DIMETHYLPHENYL)-3-METHYLTHIO-1H-1,2,4-TRIAZO @MOLECULE FORTAH 23 22 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 6.7303 -0.7990 2.4773 S.2 1 FORT -0.7500 2 S2 6.0982 -0.1217 -0.3881 S.3 1 FORT -0.7500 3 C2 6.4473 0.3424 1.2324 C.2 1 FORT 0.6060 4 C1 6.4451 1.9445 1.5110 C.3 1 FORT 0.4340 5 N1 7.8114 2.5145 1.6970 N.3 1 FORT -0.8100 6 C3 8.6356 2.3693 0.5006 C.3 1 FORT 0.2700 7 C4 8.5324 2.0475 2.8758 C.3 1 FORT 0.2700 8 N2 5.5346 2.3321 2.6361 N.3 1 FORT -0.8100 9 C5 4.1625 1.8786 2.3724 C.3 1 FORT 0.2700 10 C6 5.5120 3.7877 2.8152 C.3 1 FORT 0.2700 11 H31 8.1244 2.7704 -0.3815 H 1 FORT 0.0000 12 H32 9.5594 2.9498 0.6074 H 1 FORT 0.0000 13 H33 8.9189 1.3305 0.3020 H 1 FORT 0.0000 14 H41 9.3728 2.7237 3.0743 H 1 FORT 0.0000 15 H42 7.9160 2.0675 3.7802 H 1 FORT 0.0000 16 H43 8.9583 1.0477 2.7541 H 1 FORT 0.0000 17 H51 4.0834 0.7891 2.3341 H 1 FORT 0.0000 18 H52 3.7647 2.2875 1.4361 H 1 FORT 0.0000 19 H53 3.4966 2.1902 3.1861 H 1 FORT 0.0000 20 H61 6.4859 4.1761 3.1303 H 1 FORT 0.0000 21 H62 4.8152 4.0636 3.6158 H 1 FORT 0.0000 22 H63 5.2056 4.3143 1.9037 H 1 FORT 0.0000 23 H2 6.0372 2.4392 0.6163 H 1 FORT 0.0000 @BOND 1 1 3 2 2 2 3 1 3 3 4 1 4 4 23 1 5 4 8 1 6 4 5 1 7 5 7 1 8 5 6 1 9 6 13 1 10 6 12 1 11 6 11 1 12 7 16 1 13 7 15 1 14 7 14 1 15 8 10 1 16 8 9 1 17 9 19 1 18 9 18 1 19 9 17 1 20 10 22 1 21 10 21 1 22 10 20 1 @SUBSTRUCTURE 1 FORT 1 @COMMENT COMMENT 2,2-BIS(DIMETHYLAMINO)-DITHIOACETATE @MOLECULE FOSDIA 29 31 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -4.2833 2.5542 14.2965 CL 1 UNCH -0.2900 2 CL2 -2.1993 0.8355 15.2838 CL 1 UNCH -0.2900 3 CL3 -2.6228 1.2491 12.3756 CL 1 UNCH -0.2900 4 S1 0.6531 0.2638 13.3068 S.3 1 UNCH -0.6773 5 P1 0.7449 2.1707 12.8620 P 1 UNCH 1.4891 6 N1 2.2599 2.8588 13.0743 N.3 1 UNCH -0.5839 7 N2 0.3677 2.6581 11.3152 N.3 1 UNCH -0.5839 8 N3 -0.2194 3.1806 13.7589 N.3 1 UNCH -0.6951 9 N4 -2.0506 4.3436 14.4789 N.2 1 UNCH -0.6960 10 C1 3.0660 2.5554 14.2523 C.3 1 UNCH -0.0420 11 C2 3.4969 2.1169 12.8763 C.3 1 UNCH -0.0420 12 C3 1.2621 2.3302 10.2048 C.3 1 UNCH -0.0420 13 C4 -0.1169 1.7503 10.2819 C.3 1 UNCH -0.0420 14 C5 -1.5914 3.1780 14.0512 C.2 1 UNCH 0.4390 15 C6 -0.9128 5.2700 14.5212 C.3 1 UNCH 0.2460 16 C7 0.2273 4.5699 13.8096 C.3 1 UNCH 0.3691 17 C8 -2.5934 1.9817 13.9843 C.3 1 UNCH 0.9310 18 H11 3.5843 3.3921 14.7040 H 1 UNCH 0.1000 19 H12 2.7088 1.8054 14.9470 H 1 UNCH 0.1000 20 H21 4.3042 2.6594 12.3997 H 1 UNCH 0.1000 21 H22 3.4476 1.0633 12.6332 H 1 UNCH 0.1000 22 H31 1.4454 3.1283 9.4970 H 1 UNCH 0.1000 23 H32 2.0957 1.6645 10.3878 H 1 UNCH 0.1000 24 H41 -0.8767 2.1486 9.6204 H 1 UNCH 0.1000 25 H42 -0.2092 0.6934 10.4971 H 1 UNCH 0.1000 26 H61 -0.6578 5.4802 15.5658 H 1 UNCH 0.0000 27 H62 -1.1644 6.2175 14.0347 H 1 UNCH 0.0000 28 H71 0.3526 4.9858 12.8038 H 1 UNCH 0.0000 29 H72 1.1514 4.7075 14.3780 H 1 UNCH 0.0000 @BOND 1 1 17 1 2 2 17 1 3 3 17 1 4 4 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 6 10 1 9 6 11 1 10 7 12 1 11 7 13 1 12 8 14 am 13 8 16 1 14 9 14 2 15 9 15 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 11 21 1 21 12 13 1 22 12 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 14 17 1 27 15 16 1 28 15 26 1 29 15 27 1 30 16 28 1 31 16 29 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-DIETHYLENEAMIDOTHIOPHOSPHORYL-2-TRICHLOROMETHYL-DELTA-2-- @MOLECULE FOVHUT 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 N11 -0.7437 7.7898 15.0649 N.2 1 FOVH -0.6610 2 C21 -0.2091 8.1593 16.2615 C.2 1 FOVH 0.7110 3 N21 -0.6283 9.3490 16.7587 N.3 1 FOVH -0.8500 4 H121 -0.9580 9.9694 16.0318 H 1 FOVH 0.4000 5 H221 0.0460 9.7609 17.3887 H 1 FOVH 0.4000 6 N31 0.6679 7.4866 16.9261 N.2 1 FOVH -0.6960 7 C41 1.0201 6.2110 16.3554 C.3 1 FOVH 0.8851 8 N41 2.3205 5.8803 16.8794 N.3 1 FOVH -0.9900 9 H414 2.2566 6.0805 17.8757 H 1 FOVH 0.3600 10 H241 2.9303 6.6110 16.5203 H 1 FOVH 0.3600 11 N51 0.9150 6.1691 14.9409 N.3 1 FOVH -0.8191 12 C61 -0.1536 6.8328 14.4276 C.2 1 FOVH 0.4390 13 C11_ -0.6859 6.4138 13.0838 C.3 1 FOVH 0.0610 14 H1 0.3285 5.4627 16.7639 H 1 FOVH 0.0000 15 H2 1.1535 5.2673 14.5514 H 1 FOVH 0.4000 16 H3 -1.2547 5.4868 13.1982 H 1 FOVH 0.0000 17 H4 -1.3399 7.1872 12.6716 H 1 FOVH 0.0000 18 H5 0.1438 6.2408 12.3927 H 1 FOVH 0.0000 @BOND 1 1 12 2 2 1 2 am 3 2 6 2 4 2 3 am 5 3 5 1 6 3 4 1 7 6 7 1 8 7 14 1 9 7 11 1 10 7 8 1 11 8 10 1 12 8 9 1 13 11 15 1 14 11 12 am 15 12 13 1 16 13 18 1 17 13 17 1 18 13 16 1 @SUBSTRUCTURE 1 FOVH 1 @COMMENT COMMENT 6-(BETA-D-RIBOFURANOSYL)(1,3,5)TRIAZINE-2,4-DIAMINE HEMIHYD @MOLECULE FOVJIJ 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 5.5393 -1.2073 2.4868 O.2 1 UNCH -0.5700 2 O2 1.8954 1.0645 0.6785 O.3 1 UNCH -0.2980 3 O3 0.9292 2.9795 1.5177 O.2 1 UNCH -0.5700 4 C1 3.3852 -0.1971 2.2122 C.3 1 UNCH -0.1000 5 C2 4.6831 -0.4449 2.8951 C.2 1 UNCH 0.5556 6 C3 4.7415 0.3711 4.1331 C.2 1 UNCH -0.1238 7 C4 3.6035 1.0854 4.1675 C.2 1 UNCH -0.1900 8 C5 2.6612 0.8458 3.0642 C.3 1 UNCH -0.0600 9 C6 5.8964 0.3467 5.0530 C.3 1 UNCH 0.1382 10 C7 2.9975 1.1381 1.6192 C.3 1 UNCH 0.0530 11 C8 4.0515 2.1265 1.2132 C.3 1 UNCH 0.0950 12 C9 0.9506 2.0485 0.7250 C.2 1 UNCH 0.6590 13 C10 -0.0765 1.8174 -0.3402 C.3 1 UNCH 0.0610 14 H1 2.8362 -1.0781 1.9061 H 1 UNCH 0.1000 15 H4 3.3694 1.7942 4.9536 H 1 UNCH 0.1500 16 H5 1.6317 0.6537 3.3401 H 1 UNCH 0.1000 17 H61 6.0346 -0.6561 5.4689 H 1 UNCH 0.0000 18 H62 5.7556 1.0414 5.8872 H 1 UNCH 0.0000 19 H63 6.8129 0.6328 4.5276 H 1 UNCH 0.0000 20 H81 4.3850 1.9154 0.1917 H 1 UNCH 0.0000 21 H82 3.6501 3.1445 1.2334 H 1 UNCH 0.0000 22 H83 4.9355 2.1107 1.8563 H 1 UNCH 0.0000 23 H101 -0.5848 0.8661 -0.1645 H 1 UNCH 0.0000 24 H102 -0.8178 2.6210 -0.3091 H 1 UNCH 0.0000 25 H103 0.4009 1.8236 -1.3233 H 1 UNCH 0.0000 @BOND 1 1 5 2 2 2 10 1 3 2 12 1 4 3 12 2 5 4 5 1 6 4 8 1 7 4 10 1 8 4 14 1 9 5 6 1 10 6 7 2 11 6 9 1 12 7 8 1 13 7 15 1 14 8 10 1 15 8 16 1 16 9 17 1 17 9 18 1 18 9 19 1 19 10 11 1 20 11 20 1 21 11 21 1 22 11 22 1 23 12 13 1 24 13 23 1 25 13 24 1 26 13 25 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (RS)-6-ACETOXY-3,6-DIMETHYLBICYCLO(3.1.0)HEX-3-EN-2-ONE @MOLECULE FOVRAJ 34 36 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.8948 4.8199 0.0171 N.2 1 FOVR -0.7000 2 C2 1.7802 4.0452 0.2840 C.2 1 FOVR 0.1820 3 C3 2.1843 2.7127 0.1612 C.2 1 FOVR 0.4460 4 N4 3.5258 2.7573 -0.1729 N.3 1 FOVR -0.6290 5 C5 4.4287 1.7366 -0.4144 C.2 1 FOVR 0.2290 6 C6 5.6910 2.1078 -0.7238 C.2 1 FOVR 0.0210 7 N7 6.1697 3.4135 -0.8229 N.2 1 FOVR -0.6210 8 C8 5.2802 4.3393 -0.5863 C.2 1 FOVR 0.6490 9 C81 3.9437 4.0373 -0.2571 C.2 1 FOVR 0.7510 10 C9 0.4676 4.6236 0.6199 C.3 1 FOVR 0.1680 11 N10 1.5390 1.5133 0.3024 N.3 1 FOVR -0.8960 12 O11 5.5608 5.6674 -0.6356 O.3 1 FOVR -0.4300 13 C12 6.9122 6.0208 -0.9676 C.3 1 FOVR 0.4235 14 C13 6.9810 7.5235 -0.9613 C.2 1 FOVR -0.1435 15 C14 6.6993 8.2535 -2.1251 C.2 1 FOVR -0.1500 16 C15 6.7371 9.6487 -2.1110 C.2 1 FOVR -0.1500 17 C16 7.0489 10.3269 -0.9345 C.2 1 FOVR -0.1500 18 C17 7.3217 9.6121 0.2301 C.2 1 FOVR -0.1500 19 C18 7.2846 8.2169 0.2192 C.2 1 FOVR -0.1500 20 H1 2.9492 5.8366 0.0190 H 1 FOVR 0.4500 21 H5 4.1129 0.7019 -0.3517 H 1 FOVR 0.1500 22 H6 6.4331 1.3347 -0.9212 H 1 FOVR 0.1500 23 H91 0.1116 4.2097 1.5673 H 1 FOVR 0.0000 24 H92 0.5438 5.7102 0.7162 H 1 FOVR 0.0000 25 H93 -0.2513 4.3872 -0.1693 H 1 FOVR 0.0000 26 H101 1.9527 0.5950 0.1833 H 1 FOVR 0.4000 27 H102 0.5532 1.4332 0.5468 H 1 FOVR 0.4000 28 H121 7.1733 5.6323 -1.9592 H 1 FOVR 0.0000 29 H122 7.6060 5.6053 -0.2270 H 1 FOVR 0.0000 30 H14 6.4553 7.7427 -3.0540 H 1 FOVR 0.1500 31 H15 6.5285 10.2092 -3.0194 H 1 FOVR 0.1500 32 H16 7.0841 11.4138 -0.9263 H 1 FOVR 0.1500 33 H17 7.5685 10.1441 1.1459 H 1 FOVR 0.1500 34 H18 7.5022 7.6772 1.1383 H 1 FOVR 0.1500 @BOND 1 1 20 1 2 1 9 2 3 1 2 1 4 2 10 1 5 2 3 2 6 3 11 1 7 3 4 1 8 4 9 am 9 4 5 1 10 5 21 1 11 5 6 2 12 6 22 1 13 6 7 1 14 7 8 2 15 8 12 1 16 8 9 1 17 10 25 1 18 10 24 1 19 10 23 1 20 11 27 1 21 11 26 1 22 12 13 1 23 13 29 1 24 13 28 1 25 13 14 1 26 14 19 1 27 14 15 2 28 15 30 1 29 15 16 1 30 16 31 1 31 16 17 2 32 17 32 1 33 17 18 1 34 18 33 1 35 18 19 2 36 19 34 1 @SUBSTRUCTURE 1 FOVR 1 @COMMENT COMMENT 3-AMINO-2-METHYL-8-(BENZYLOXY)IMIDAZO(1,2-A)PYRAZIN-1-IUM M @MOLECULE FOVRUD 34 36 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 5.1018 -4.0135 -1.8533 N.2 1 FOVR -0.5120 2 N2 5.4694 -5.2049 -2.3987 N.3 1 FOVR -0.3680 3 C3 4.6203 -6.1978 -2.8167 C.2 1 FOVR 0.5690 4 C4 3.1573 -5.9116 -2.6271 C.3 1 FOVR 0.0610 5 C5 2.8579 -4.4286 -2.7983 C.3 1 FOVR 0.0610 6 C6 3.8676 -3.6246 -1.9890 C.2 1 FOVR 0.3028 7 O7 5.0335 -7.2669 -3.2549 O.2 1 FOVR -0.5700 8 C8 2.9131 -4.0074 -4.2680 C.3 1 FOVR 0.0000 9 C11 3.4571 -2.3250 -1.3541 C.2 1 FOVR 0.0862 10 C21 4.3268 -1.7262 -0.4298 C.2 1 FOVR -0.1500 11 C31 4.0009 -0.5130 0.1890 C.2 1 FOVR -0.1500 12 C41 2.7966 0.1137 -0.1186 C.2 1 FOVR 0.3870 13 C51 1.9184 -0.4634 -1.0353 C.2 1 FOVR -0.1500 14 C61 2.2505 -1.6812 -1.6508 C.2 1 FOVR -0.1500 15 N12 2.4562 1.3905 0.5277 N.3 1 FOVR -0.6370 16 C22 1.3838 2.1443 0.2169 C.2 1 FOVR 0.6500 17 N32 1.3969 3.2274 1.0020 N.2 1 FOVR -0.7000 18 C42 2.4819 3.1991 1.8362 C.2 1 FOVR 0.2000 19 C52 3.1572 2.0463 1.5462 C.2 1 FOVR 0.2000 20 H2 6.4633 -5.4167 -2.4150 H 1 FOVR 0.3700 21 H41 2.8922 -6.2388 -1.6144 H 1 FOVR 0.0000 22 H42 2.5785 -6.5093 -3.3395 H 1 FOVR 0.0000 23 H5 1.8459 -4.2560 -2.4179 H 1 FOVR 0.0000 24 H81 2.6761 -2.9449 -4.3841 H 1 FOVR 0.0000 25 H82 3.9073 -4.1629 -4.7006 H 1 FOVR 0.0000 26 H83 2.1916 -4.5781 -4.8619 H 1 FOVR 0.0000 27 H21 5.2758 -2.2029 -0.1817 H 1 FOVR 0.1500 28 H31 4.7202 -0.0993 0.8848 H 1 FOVR 0.1500 29 H51 0.9671 -0.0193 -1.3000 H 1 FOVR 0.1500 30 H61 1.5482 -2.0974 -2.3688 H 1 FOVR 0.1500 31 H22 0.6311 1.9465 -0.5343 H 1 FOVR 0.1500 32 H32 0.6949 3.9641 0.9708 H 1 FOVR 0.4500 33 H421 2.6307 4.0063 2.5320 H 1 FOVR 0.1500 34 H52 4.0538 1.6196 1.9610 H 1 FOVR 0.1500 @BOND 1 1 6 2 2 1 2 1 3 2 20 1 4 2 3 am 5 3 7 2 6 3 4 1 7 4 22 1 8 4 21 1 9 4 5 1 10 5 23 1 11 5 8 1 12 5 6 1 13 6 9 1 14 8 26 1 15 8 25 1 16 8 24 1 17 9 14 1 18 9 10 2 19 10 27 1 20 10 11 1 21 11 28 1 22 11 12 2 23 12 15 1 24 12 13 1 25 13 29 1 26 13 14 2 27 14 30 1 28 15 19 1 29 15 16 am 30 16 31 1 31 16 17 2 32 17 32 1 33 17 18 1 34 18 33 1 35 18 19 2 36 19 34 1 @SUBSTRUCTURE 1 FOVR 1 @COMMENT COMMENT 6-(4-(IMIDAZOL-1-YL-3-IUM)PHENYL)-5-METHYL-2,3,4,5-TETRAHYD @MOLECULE FOWBEY 23 25 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 4.2340 1.7216 6.6301 CL 1 UNCH -0.2090 2 N1 1.2892 5.7307 3.7507 N.2 1 UNCH -0.5653 3 C2 0.8987 6.3983 4.8857 C.2 1 UNCH 0.0772 4 C3 1.3911 5.7859 6.0146 C.2 1 UNCH -0.3016 5 N4 2.1057 4.7104 5.5673 N.3 1 UNCH 0.5052 6 N5 2.7715 3.8165 6.3586 N.2 1 UNCH -0.6520 7 C6 3.3752 2.8810 5.6817 C.2 1 UNCH 0.6446 8 C61 3.3555 2.7768 4.2014 C.2 1 UNCH 0.1854 9 N7 3.9633 1.8274 3.4353 N.2 1 UNCH -0.1710 10 N8 3.7230 2.0662 2.2135 N.2 1 UNCH -0.2460 11 C9 2.8661 3.2962 2.0829 C.3 1 UNCH 0.3842 12 C91 2.6822 3.6901 3.5052 C.2 1 UNCH -0.0932 13 C92 2.0129 4.7206 4.1809 C.2 1 UNCH 0.1415 14 C10 3.6339 4.3376 1.2711 C.3 1 UNCH 0.0000 15 C11 1.5574 2.9046 1.3995 C.3 1 UNCH 0.0000 16 H2 0.2821 7.2869 4.8302 H 1 UNCH 0.1500 17 H3 1.3021 6.0092 7.0671 H 1 UNCH 0.1500 18 H101 4.5896 4.5920 1.7445 H 1 UNCH 0.0000 19 H102 3.0567 5.2624 1.1612 H 1 UNCH 0.0000 20 H103 3.8626 3.9604 0.2677 H 1 UNCH 0.0000 21 H111 1.0239 2.1314 1.9650 H 1 UNCH 0.0000 22 H112 0.8886 3.7662 1.2953 H 1 UNCH 0.0000 23 H113 1.7449 2.4990 0.3987 H 1 UNCH 0.0000 @BOND 1 1 7 1 2 2 3 1 3 2 13 2 4 3 4 2 5 3 16 1 6 4 5 1 7 4 17 1 8 5 6 1 9 5 13 am 10 6 7 2 11 7 8 1 12 8 9 1 13 8 12 2 14 9 10 2 15 10 11 1 16 11 12 1 17 11 14 1 18 11 15 1 19 12 13 1 20 14 18 1 21 14 19 1 22 14 20 1 23 15 21 1 24 15 22 1 25 15 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 6-CHLORO-9,9-DIMETHYL-9H-IMIDAZO(1,2-B)PYRAZOLO(4,3-D)PYRID @MOLECULE FOWPOW 28 30 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 9.0722 7.4705 -2.3992 O.2 1 FOWP -0.5700 2 O2 3.9167 1.9376 0.8093 O.3 1 FOWP -0.3625 3 N1 13.1973 5.3034 -1.8716 N.2 1 FOWP -0.3381 4 N2 13.3699 4.0564 -1.3069 N.2 1 FOWP 0.0000 5 N3 12.2090 3.5321 -0.9231 N.2 1 FOWP -0.4180 6 N4 11.2846 4.4459 -1.2423 N.3 1 FOWP 0.7716 7 N5 9.9690 4.2819 -1.0092 N.2 1 FOWP -0.6520 8 N6 11.1867 6.6014 -2.2422 N.3 1 FOWP -0.4940 9 N7 7.8462 5.3508 -1.2589 N.3 1 FOWP -0.5500 10 C1 11.9080 5.5246 -1.8225 C.2 1 FOWP 0.2505 11 C2 9.2209 5.2827 -1.3901 C.2 1 FOWP 0.5000 12 C3 9.8285 6.5676 -2.0652 C.2 1 FOWP 0.6300 13 C4 6.9280 4.4356 -0.7204 C.2 1 FOWP 0.1000 14 C5 5.5675 4.7817 -0.7214 C.2 1 FOWP -0.1500 15 C6 4.5961 3.9192 -0.2013 C.2 1 FOWP -0.1500 16 C7 4.9569 2.6855 0.3348 C.2 1 FOWP 0.0825 17 C8 6.3012 2.3261 0.3440 C.2 1 FOWP -0.1500 18 C9 7.2731 3.1944 -0.1788 C.2 1 FOWP -0.1500 19 C10 4.2400 0.6694 1.3661 C.3 1 FOWP 0.2800 20 H60 11.6414 7.3957 -2.6690 H 1 FOWP 0.3700 21 H7 7.4300 6.2110 -1.6132 H 1 FOWP 0.4000 22 H5 5.2392 5.7348 -1.1297 H 1 FOWP 0.1500 23 H6 3.5497 4.2146 -0.2158 H 1 FOWP 0.1500 24 H8 6.6382 1.3775 0.7492 H 1 FOWP 0.1500 25 H9 8.3052 2.8598 -0.1443 H 1 FOWP 0.1500 26 H110 3.3073 0.2018 1.6962 H 1 FOWP 0.0000 27 H210 4.8872 0.7766 2.2429 H 1 FOWP 0.0000 28 H310 4.6942 0.0132 0.6163 H 1 FOWP 0.0000 @BOND 1 1 12 2 2 2 19 1 3 2 16 1 4 3 10 2 5 3 4 1 6 4 5 2 7 5 6 1 8 6 10 am 9 6 7 1 10 7 11 2 11 8 20 1 12 8 12 am 13 8 10 am 14 9 21 1 15 9 13 1 16 9 11 am 17 11 12 1 18 13 18 2 19 13 14 1 20 14 22 1 21 14 15 2 22 15 23 1 23 15 16 1 24 16 17 2 25 17 24 1 26 17 18 1 27 18 25 1 28 19 28 1 29 19 27 1 30 19 26 1 @SUBSTRUCTURE 1 FOWP 1 @COMMENT COMMENT 6-(4-METHOXYANILINO)-7-OXO-7,8-DIHYDROTETRAZOLO(5,1-B)(1,2, @MOLECULE FOWVES 16 18 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 8.4333 -1.4990 4.5780 S.3 1 UNCH -0.2020 2 S2 9.0513 1.2831 7.7835 S.3 1 UNCH -0.2820 3 O1 7.6133 -0.8694 7.4562 O.2 1 UNCH -0.5700 4 O2 7.6195 -2.5783 1.8348 O.2 1 UNCH -0.5700 5 C1 8.9298 -0.1867 5.5662 C.2 1 UNCH 0.1154 6 C2 8.9326 -0.9584 3.0276 C.2 1 UNCH 0.1154 7 C3 8.4041 -0.0952 6.9453 C.2 1 UNCH 0.6966 8 C4 8.4097 -1.6503 1.8299 C.2 1 UNCH 0.6966 9 C2B 9.7779 0.7969 5.2681 C.2 1 UNCH 0.1154 10 C1B 9.7807 0.0251 2.7295 C.2 1 UNCH 0.1154 11 C4B 9.9848 1.7381 6.3897 C.2 1 UNCH 0.6966 12 S2B 9.0594 -0.9713 0.3677 S.3 1 UNCH -0.2820 13 S1B 10.6353 1.0548 3.8040 S.3 1 UNCH -0.2020 14 C3B 9.9904 0.1830 1.2743 C.2 1 UNCH 0.6966 15 O2B 10.7076 2.7193 6.3686 O.2 1 UNCH -0.5700 16 O1B 10.7137 1.0104 0.7472 O.2 1 UNCH -0.5700 @BOND 1 1 5 1 2 1 6 1 3 2 7 1 4 2 11 1 5 3 7 2 6 4 8 2 7 5 7 1 8 5 9 2 9 6 8 1 10 6 10 2 11 8 12 1 12 9 11 1 13 9 13 1 14 10 13 1 15 10 14 1 16 11 15 2 17 12 14 1 18 14 16 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT DITHIENO(3,4-B,3',4'-E)(1,4)DITHIINE-1,3,5,7-TETRAONE @MOLECULE FOWZAS 29 32 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 9.4339 0.9133 -3.5671 C.3 1 UNCH 0.0000 2 C2 8.7608 -0.4832 -3.5112 C.3 1 UNCH 0.0000 3 C3 7.5981 -0.2007 -2.5385 C.3 1 UNCH 0.0000 4 C4 8.0794 0.3257 -1.1671 C.3 1 UNCH 0.0000 5 C5 9.0253 1.5407 -1.3228 C.3 1 UNCH 0.0000 6 C6 10.1876 1.1473 -2.2468 C.3 1 UNCH 0.2800 7 C7 8.1970 1.8919 -3.5073 C.3 1 UNCH 0.0000 8 C8 7.0119 0.9158 -3.4206 C.3 1 UNCH 0.0610 9 C9 8.3269 2.6129 -2.1649 C.3 1 UNCH 0.0000 10 C10 6.9361 0.2063 -4.7521 C.2 1 UNCH 0.4480 11 C11 8.0554 -0.7977 -4.8434 C.3 1 UNCH 0.0610 12 C12 12.0288 2.3743 -1.4377 C.2 1 UNCH 0.6600 13 O1 6.1203 0.4358 -5.6305 O.2 1 UNCH -0.5700 14 O2 11.1189 2.2232 -2.4322 O.3 1 UNCH -0.4300 15 O3 12.1248 1.6952 -0.4288 O.2 1 UNCH -0.5700 16 H1 10.0549 1.0669 -4.4546 H 1 UNCH 0.0000 17 H2 9.4373 -1.2827 -3.1971 H 1 UNCH 0.0000 18 H3 6.9266 -1.0598 -2.4281 H 1 UNCH 0.0000 19 H4 7.2097 0.6152 -0.5653 H 1 UNCH 0.0000 20 H5 8.5997 -0.4769 -0.6312 H 1 UNCH 0.0000 21 H6 9.3490 1.9366 -0.3565 H 1 UNCH 0.0000 22 H7 10.7191 0.2448 -1.9209 H 1 UNCH 0.0000 23 H8 8.1389 2.5722 -4.3618 H 1 UNCH 0.0000 24 H9 6.0576 1.3257 -3.0878 H 1 UNCH 0.0000 25 H10 7.3614 2.9174 -1.7477 H 1 UNCH 0.0000 26 H11 8.9480 3.5103 -2.2632 H 1 UNCH 0.0000 27 H12 7.6408 -1.8088 -4.8531 H 1 UNCH 0.0000 28 H13 8.6913 -0.6113 -5.7110 H 1 UNCH 0.0000 29 H14 12.6865 3.2232 -1.6810 H 1 UNCH 0.0600 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 16 1 5 2 3 1 6 2 11 1 7 2 17 1 8 3 4 1 9 3 8 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 9 1 16 5 21 1 17 6 14 1 18 6 22 1 19 7 8 1 20 7 9 1 21 7 23 1 22 8 10 1 23 8 24 1 24 9 25 1 25 9 26 1 26 10 11 1 27 10 13 2 28 11 27 1 29 11 28 1 30 12 14 1 31 12 15 2 32 12 29 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-OXOTETRACYCLO(6.2.1.0-2,6-.0-5,10-)UNDEC-9-YL FORMATE @MOLECULE FOYMAH 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -0.7102 5.5013 4.7097 N.3 1 FOYM -0.7544 2 N2 -1.0669 5.5166 2.4430 N.2 1 FOYM -0.7544 3 C4 -1.3123 5.9872 3.6463 C.2 1 FOYM 0.7308 4 C5 -2.2826 7.0770 3.8063 C.2 1 FOYM -0.0220 5 C6 -3.3586 6.9491 4.6988 C.2 1 FOYM -0.1500 6 C7 -4.2808 7.9862 4.8489 C.2 1 FOYM -0.1500 7 C8 -4.1368 9.1596 4.1122 C.2 1 FOYM -0.1500 8 C9 -3.0731 9.3001 3.2237 C.2 1 FOYM -0.1500 9 C10 -2.1500 8.2645 3.0694 C.2 1 FOYM -0.1500 10 H6 -3.5041 6.0371 5.2749 H 1 FOYM 0.1500 11 H7 -5.1176 7.8819 5.5377 H 1 FOYM 0.1500 12 H8 -4.8565 9.9680 4.2309 H 1 FOYM 0.1500 13 H9 -2.9645 10.2223 2.6551 H 1 FOYM 0.1500 14 H10 -1.3195 8.4072 2.3804 H 1 FOYM 0.1500 15 H11 -0.0347 4.7514 4.6609 H 1 FOYM 0.4500 16 H21 -0.8989 5.9050 5.6224 H 1 FOYM 0.4500 17 H12 -0.4117 4.7666 2.2723 H 1 FOYM 0.4500 18 H22 -1.5657 5.8957 1.6436 H 1 FOYM 0.4500 @BOND 1 1 16 1 2 1 15 1 3 1 3 am 4 2 18 1 5 2 17 1 6 2 3 2 7 3 4 1 8 4 9 1 9 4 5 2 10 5 10 1 11 5 6 1 12 6 11 1 13 6 7 2 14 7 12 1 15 7 8 1 16 8 13 1 17 8 9 2 18 9 14 1 @SUBSTRUCTURE 1 FOYM 1 @COMMENT COMMENT BENZAMIDINIUM PYRUVATE @MOLECULE FOYNUC 27 29 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.5929 2.7169 0.5926 O.3 1 UNCH -0.2800 2 C2 -0.2209 2.0033 -0.2274 C.2 1 UNCH 0.2200 3 C3 0.0577 2.2313 -1.5534 C.2 1 UNCH -0.1500 4 C4 1.8879 3.8012 -2.5536 C.2 1 UNCH -0.1500 5 C5 2.9065 4.6794 -2.1608 C.2 1 UNCH -0.1500 6 C6 4.2771 5.9164 -0.4618 C.3 1 UNCH 0.1435 7 C7 4.7409 5.8319 0.9915 C.3 1 UNCH 0.0000 8 C8 3.5442 5.7850 1.9333 C.3 1 UNCH 0.0000 9 C9 2.7125 4.5316 1.6726 C.3 1 UNCH 0.1435 10 C10 2.4257 4.3075 0.2133 C.2 1 UNCH -0.1435 11 C11 3.1868 4.9250 -0.8053 C.2 1 UNCH -0.1435 12 C12 1.1327 3.1611 -1.5595 C.2 1 UNCH 0.0000 13 C13 1.4242 3.4311 -0.2240 C.2 1 UNCH 0.1400 14 N21 -1.1904 1.1691 0.4066 N.2 1 UNCH 0.9600 15 O22 -1.9295 0.5208 -0.3472 O.3 1 UNCH -0.5200 16 O23 -1.2237 1.1526 1.6433 O.2 1 UNCH -0.5200 17 H13 -0.4431 1.7877 -2.4025 H 1 UNCH 0.1500 18 H14 1.6933 3.6248 -3.6075 H 1 UNCH 0.1500 19 H15 3.4899 5.1801 -2.9326 H 1 UNCH 0.1500 20 H16 5.1426 5.7586 -1.1163 H 1 UNCH 0.0000 21 H26 3.8909 6.9243 -0.6597 H 1 UNCH 0.0000 22 H17 5.3563 4.9346 1.1352 H 1 UNCH 0.0000 23 H27 5.3731 6.6956 1.2261 H 1 UNCH 0.0000 24 H18 3.8827 5.7918 2.9754 H 1 UNCH 0.0000 25 H28 2.9272 6.6810 1.7889 H 1 UNCH 0.0000 26 H19 1.7726 4.6037 2.2323 H 1 UNCH 0.0000 27 H29 3.2521 3.6539 2.0498 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 2 4 2 14 1 5 3 12 1 6 3 17 1 7 4 5 2 8 4 12 1 9 4 18 1 10 5 11 1 11 5 19 1 12 6 7 1 13 6 11 1 14 6 20 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 10 1 23 9 26 1 24 9 27 1 25 10 11 2 26 10 13 1 27 12 13 2 28 14 15 1 29 14 16 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-NITRO-6,7,8,9-TETRAHYDRONAPHTHO(1,2-B)FURAN (MUTAGENIC AG @MOLECULE FUCMIZ 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 2.8016 10.3139 2.4150 CL 1 FUCM -0.3701 2 CL2 -0.4016 10.0818 1.8145 CL 1 FUCM -0.3701 3 SI1 1.2269 9.0173 2.4334 SI 1 FUCM 1.2872 4 N1 0.9563 8.3678 4.0053 N.3 1 FUCM -0.8870 5 C1 0.0922 7.1926 4.1746 C.3 1 FUCM 0.2700 6 C2 0.7665 9.2532 5.1621 C.3 1 FUCM 0.2700 7 H11 -0.9684 7.4516 4.0702 H 1 FUCM 0.0000 8 H12 0.2390 6.7303 5.1581 H 1 FUCM 0.0000 9 H21 0.8799 8.7030 6.1040 H 1 FUCM 0.0000 10 H22 1.5189 10.0503 5.1909 H 1 FUCM 0.0000 11 H23 -0.2254 9.7208 5.1551 H 1 FUCM 0.0000 12 H1 1.4819 7.9148 1.4776 H 1 FUCM -0.2000 13 H2 0.3274 6.4135 3.4389 H 1 FUCM 0.0000 @BOND 1 1 3 1 2 2 3 1 3 3 12 1 4 3 4 1 5 4 6 1 6 4 5 1 7 5 13 1 8 5 8 1 9 5 7 1 10 6 11 1 11 6 10 1 12 6 9 1 @SUBSTRUCTURE 1 FUCM 1 @COMMENT COMMENT DICHLORO(DIMETHYLAMINO)SILANE (AT 94 DEG.K) @MOLECULE FUCMUL 10 11 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.8343 1.6737 0.9612 S.3 1 UNCH -0.1090 2 N1 -0.6751 4.0260 1.4873 N.2 1 UNCH -0.6371 3 C1 -0.0178 3.1566 0.6684 C.2 1 UNCH 0.3680 4 C2 1.1482 1.6028 -0.7395 C.2 1 UNCH 0.2281 5 H2 1.7138 0.7797 -1.1588 H 1 UNCH 0.1500 6 C1B 0.0177 3.4494 -0.6683 C.2 1 UNCH 0.3680 7 C2B -1.1483 5.0032 0.7396 C.2 1 UNCH 0.2281 8 N1B 0.6750 2.5800 -1.4872 N.2 1 UNCH -0.6371 9 S1B -0.8344 4.9323 -0.9611 S.3 1 UNCH -0.1090 10 H2B -1.7139 5.8263 1.1589 H 1 UNCH 0.1500 @BOND 1 1 3 1 2 1 4 1 3 2 3 1 4 2 7 2 5 3 6 2 6 4 5 1 7 4 8 2 8 6 8 1 9 6 9 1 10 7 9 1 11 7 10 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT THIAZOLO(5,4-D)THIAZOLE @MOLECULE FUCTIG01 4 3 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 6.0035 1.2655 1.3334 O.2 1 FUCT -0.6867 2 O2 5.1570 3.0749 0.5343 O.3 1 FUCT -0.6867 3 O3 7.2750 2.9431 0.8889 O.3 1 FUCT -0.6867 4 N1 6.1452 2.4278 0.9189 N.2 1 FUCT 1.0600 @BOND 1 1 4 2 2 2 4 1 3 3 4 1 @SUBSTRUCTURE 1 FUCT 1 @COMMENT COMMENT (TRUNCATED TO NITRATE ANION) @MOLECULE FUCWIJ 35 37 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.2819 -0.5120 2.0686 N.3 1 UNCH -0.4691 2 C2 0.4186 -1.8509 1.7021 C.2 1 UNCH 0.4400 3 N3 0.3131 -2.8999 2.4753 N.2 1 UNCH -0.5760 4 C4 0.0475 -2.5235 3.7549 C.2 1 UNCH -0.0256 5 C5 -0.1117 -1.2460 4.2568 C.2 1 UNCH 0.1412 6 C6 0.0113 -0.1036 3.3707 C.2 1 UNCH 0.5860 7 N7 -0.3897 -1.2516 5.5987 N.2 1 UNCH -0.5653 8 C8 -0.3799 -2.5298 5.9202 C.2 1 UNCH 0.0365 9 N9 -0.1295 -3.3409 4.8370 N.3 1 UNCH 0.0476 10 C1 0.4521 0.5334 1.0695 C.3 1 UNCH 0.3691 11 N6 -0.1320 1.0947 3.8296 N.2 1 UNCH -0.8500 12 C1_ -0.1096 -4.7890 4.8800 C.3 1 UNCH 0.5356 13 C2_ -1.2173 -5.4539 4.0634 C.3 1 UNCH 0.2800 14 C3_ -0.6040 -6.8267 3.8407 C.3 1 UNCH 0.2800 15 C4_ 0.8912 -6.5315 3.6961 C.3 1 UNCH 0.2800 16 C5_ 1.3517 -6.4117 2.2417 C.3 1 UNCH 0.2800 17 O4_ 1.1453 -5.2689 4.3652 O.3 1 UNCH -0.5600 18 O2_ -2.4622 -5.5665 4.7611 O.3 1 UNCH -0.6800 19 O3_ -0.8257 -7.6250 5.0169 O.3 1 UNCH -0.6800 20 O5_ 0.5411 -5.5051 1.5016 O.3 1 UNCH -0.6800 21 H21 0.6379 -1.9981 0.6309 H 1 UNCH 0.0600 22 H81 -0.5497 -2.9244 6.9147 H 1 UNCH 0.1500 23 H61 -0.3223 1.0110 4.8422 H 1 UNCH 0.4000 24 H1_ -0.1727 -5.0837 5.9355 H 1 UNCH 0.0000 25 H2_ -1.3979 -4.9577 3.1051 H 1 UNCH 0.0000 26 H3_ -1.0390 -7.3712 2.9979 H 1 UNCH 0.0000 27 H4_ 1.4996 -7.2887 4.2031 H 1 UNCH 0.0000 28 H5_ 1.2945 -7.3855 1.7459 H 1 UNCH 0.0000 29 H51_ 2.3854 -6.0548 2.1884 H 1 UNCH 0.0000 30 H1 1.3236 1.1518 1.3100 H 1 UNCH 0.0000 31 H2 -0.4348 1.1751 1.0289 H 1 UNCH 0.0000 32 H3 0.6037 0.1238 0.0651 H 1 UNCH 0.0000 33 H22 -2.8988 -4.6953 4.7074 H 1 UNCH 0.4000 34 H32 -1.7625 -7.4662 5.2581 H 1 UNCH 0.4000 35 H52 0.6846 -4.6139 1.8929 H 1 UNCH 0.4000 @BOND 1 1 2 am 2 1 6 am 3 1 10 1 4 2 3 2 5 2 21 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 7 1 11 6 11 2 12 7 8 2 13 8 9 am 14 8 22 1 15 9 12 1 16 10 30 1 17 10 31 1 18 10 32 1 19 11 23 1 20 12 13 1 21 12 17 1 22 12 24 1 23 13 14 1 24 13 18 1 25 13 25 1 26 14 15 1 27 14 19 1 28 14 26 1 29 15 16 1 30 15 17 1 31 15 27 1 32 16 20 1 33 16 28 1 34 16 29 1 35 18 33 1 36 19 34 1 37 20 35 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-6--DIDEHYDRO-1,6-DIHYDRO-1-METHYLADENOSINE TRIHYDRATE @MOLECULE FUCWOP 25 27 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 3.2106 3.1271 3.1369 N.2 1 FUCW -0.6200 2 C2 3.5531 2.9399 4.4207 C.2 1 FUCW 0.7200 3 N2 4.3123 3.9168 5.0119 N.3 1 FUCW -0.9000 4 N3 3.2255 1.8885 5.1761 N.2 1 FUCW -0.5670 5 C4 2.4693 0.9946 4.5346 C.2 1 FUCW 0.1054 6 C5 2.0273 1.0587 3.2273 C.2 1 FUCW 0.2272 7 C6 2.4353 2.1953 2.5275 C.2 1 FUCW 0.6710 8 N7 1.2643 -0.0507 2.9325 N.2 1 FUCW -0.5653 9 C8 1.2479 -0.7664 4.0399 C.2 1 FUCW 0.0365 10 N9 1.9678 -0.1703 5.0402 N.3 1 FUCW 0.0332 11 N11 2.0779 2.4737 1.1469 N.2 1 FUCW -0.0830 12 C12 1.3671 1.5941 0.3966 C.2 1 FUCW 0.2110 13 C13 1.0309 1.8805 -0.9255 C.2 1 FUCW -0.1500 14 C14 1.4258 3.0818 -1.4911 C.2 1 FUCW -0.1500 15 C15 2.1516 3.9765 -0.7229 C.2 1 FUCW -0.1500 16 C16 2.4674 3.6533 0.5938 C.2 1 FUCW 0.2110 17 H21 4.7681 3.5997 5.8584 H 1 FUCW 0.4000 18 H22 4.8587 4.4760 4.3747 H 1 FUCW 0.4000 19 H8 0.7388 -1.7132 4.1815 H 1 FUCW 0.1500 20 H9 2.1045 -0.5143 5.9816 H 1 FUCW 0.2700 21 H12 1.0576 0.6468 0.8221 H 1 FUCW 0.1500 22 H13 0.4608 1.1610 -1.5105 H 1 FUCW 0.1500 23 H14 1.1694 3.3184 -2.5227 H 1 FUCW 0.1500 24 H15 2.4719 4.9274 -1.1442 H 1 FUCW 0.1500 25 H16 3.0322 4.3556 1.2023 H 1 FUCW 0.1500 @BOND 1 1 7 1 2 1 2 2 3 2 4 am 4 2 3 am 5 3 18 1 6 3 17 1 7 4 5 2 8 5 10 am 9 5 6 1 10 6 8 1 11 6 7 2 12 7 11 1 13 8 9 2 14 9 19 1 15 9 10 am 16 10 20 1 17 11 16 2 18 11 12 1 19 12 21 1 20 12 13 2 21 13 22 1 22 13 14 1 23 14 23 1 24 14 15 2 25 15 24 1 26 15 16 1 27 16 25 1 @SUBSTRUCTURE 1 FUCW 1 @COMMENT COMMENT N-(2-AMINO-6-PURINYL)PYRIDINIUM CHLORIDE DIHYDRATE @MOLECULE FUDPOJ 8 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -0.7374 0.2698 1.9728 O.2 1 UNCH -0.5700 2 O2 0.8399 -1.8010 3.4104 O.3 1 UNCH -0.5267 3 C1 0.4730 0.2119 1.9746 C.2 1 UNCH 0.5412 4 C2 1.3428 -0.7791 2.6388 C.2 1 UNCH 0.0911 5 H2 -0.1317 -1.6989 3.4081 H 1 UNCH 0.4500 6 C2G 1.3449 -0.7786 1.3123 C.2 1 UNCH 0.0911 7 O2G 0.8443 -1.7999 0.5384 O.3 1 UNCH -0.5267 8 H2G -0.1274 -1.6978 0.5378 H 1 UNCH 0.4500 @BOND 1 1 3 2 2 2 4 1 3 2 5 1 4 3 4 1 5 3 6 1 6 4 6 2 7 6 7 1 8 7 8 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,3-DIHYDROXYCYCLOPROPEN-1-ONE (AT 135 DEG.K) DELTIC ACID @MOLECULE FUDXUX 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.5784 1.1856 1.9529 N.1 1 CHGB -0.5571 2 N2 1.1344 4.5865 1.7378 N.3 1 CHGB -0.9060 3 C1 1.8951 2.2489 1.6194 C.1 1 CHGB 0.3571 4 C2 2.2041 3.6364 1.2504 C.3 1 CHGB 0.7030 5 C3 1.0652 4.7550 3.2174 C.3 1 CHGB 0.5030 6 H28 1.2862 5.5067 1.3048 H 1 CHGB 0.4500 7 H29 0.2179 4.2600 1.3971 H 1 CHGB 0.4500 8 H21 2.2340 3.7530 0.1630 H 1 CHGB 0.0000 9 H22 3.1549 3.9775 1.6704 H 1 CHGB 0.0000 10 H31 0.2930 5.5001 3.4220 H 1 CHGB 0.0000 11 H32 0.7969 3.7978 3.6693 H 1 CHGB 0.0000 12 H33 2.0380 5.1065 3.5687 H 1 CHGB 0.0000 @BOND 1 1 3 3 2 2 4 1 3 2 5 1 4 2 6 1 5 2 7 1 6 3 4 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT N-METHYLAMINOACETONITRILE HYDROCHLORIDE (CYANOMETHYL)METHYL @MOLECULE FUFDIT 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 6.5100 0.5188 1.4080 N.3 1 UNCH -0.7301 2 C2 5.7471 -0.4972 1.8799 C.2 1 UNCH 0.6900 3 N3 5.5056 -0.5230 3.2187 N.3 1 UNCH -0.4900 4 C4 5.7081 0.5342 4.0693 C.2 1 UNCH 0.5690 5 C5 6.8400 1.4966 3.6858 C.3 1 UNCH 0.3410 6 C6 6.7579 1.7186 2.1641 C.3 1 UNCH 0.5801 7 O2 5.2765 -1.3349 1.1192 O.2 1 UNCH -0.5700 8 C7 8.1690 0.8346 4.0680 C.3 1 UNCH 0.0000 9 O4 5.0119 0.6758 5.0737 O.2 1 UNCH -0.5700 10 O5 6.7775 2.7365 4.3924 O.3 1 UNCH -0.6800 11 O6 5.7898 2.7181 1.7893 O.3 1 UNCH -0.2800 12 O8 4.4632 2.2388 2.1582 O.3 1 UNCH -0.4000 13 H1 6.5755 0.5644 0.4001 H 1 UNCH 0.3700 14 H3 4.7771 -1.1661 3.4956 H 1 UNCH 0.3700 15 H6 7.7137 2.1171 1.8058 H 1 UNCH 0.0000 16 H71 8.3217 -0.1262 3.5657 H 1 UNCH 0.0000 17 H72 8.2119 0.6564 5.1492 H 1 UNCH 0.0000 18 H73 9.0135 1.4903 3.8268 H 1 UNCH 0.0000 19 H5 5.8562 3.0520 4.3002 H 1 UNCH 0.4000 20 H8 4.1138 2.1613 1.2498 H 1 UNCH 0.4000 @BOND 1 1 2 am 2 1 6 1 3 1 13 1 4 2 3 am 5 2 7 2 6 3 4 am 7 3 14 1 8 4 5 1 9 4 9 2 10 5 6 1 11 5 8 1 12 5 10 1 13 6 11 1 14 6 15 1 15 8 16 1 16 8 17 1 17 8 18 1 18 10 19 1 19 11 12 1 20 12 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 6-HYDROPEROXY-5-HYDROXYTHYMINE HEMIHYDRATE 5,6-DIHYDRO-6-HY @MOLECULE FUGWIN 32 34 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 8.4542 16.9325 -3.4747 O.3 1 FUGW -0.5600 2 O2 8.8923 19.7795 -2.1545 O.3 1 FUGW -0.6800 3 N1 6.6918 19.2057 -5.7327 N.2 1 FUGW -0.7068 4 O3 6.7714 15.0810 -2.2503 O.3 1 FUGW -0.6800 5 N2 4.2178 15.3840 -6.0617 N.2 1 FUGW -0.6200 6 N3 5.9910 15.8530 -4.5518 N.2 1 FUGW -0.1250 7 N4 5.6655 18.7347 -6.4745 N.3 1 FUGW 0.2996 8 N5 3.4630 16.9036 -7.6675 N.3 1 FUGW -0.9000 9 C1 5.0457 15.0660 -5.0459 C.2 1 FUGW 0.5210 10 C2 5.2997 17.4541 -6.1584 C.2 1 FUGW -0.1516 11 C3 6.1393 17.0927 -5.1205 C.2 1 FUGW 0.3070 12 C4 8.3789 16.9159 -2.0341 C.3 1 FUGW 0.2800 13 C5 7.7544 19.0868 -2.6705 C.3 1 FUGW 0.2800 14 C6 4.3267 16.5953 -6.6461 C.2 1 FUGW 0.4100 15 C7 6.9941 18.1930 -4.9087 C.2 1 FUGW 0.1078 16 C8 8.1188 18.2756 -3.9250 C.3 1 FUGW 0.4610 17 C9 7.9729 15.5180 -1.5723 C.3 1 FUGW 0.2800 18 C10 7.3836 18.0074 -1.6759 C.3 1 FUGW 0.0000 19 H1 9.3741 17.1565 -1.6406 H 1 FUGW 0.0000 20 H2 6.3538 17.6774 -1.8543 H 1 FUGW 0.0000 21 H3 4.9264 14.0896 -4.5880 H 1 FUGW 0.1500 22 H4 6.9533 19.8181 -2.8163 H 1 FUGW 0.0000 23 H5 8.7535 14.7936 -1.8245 H 1 FUGW 0.0000 24 H6 9.0103 18.6805 -4.4178 H 1 FUGW 0.0000 25 H7 7.4822 18.3160 -0.6309 H 1 FUGW 0.0000 26 H8 7.7959 15.5004 -0.4922 H 1 FUGW 0.0000 27 H9 2.9256 16.1053 -7.9958 H 1 FUGW 0.4000 28 H10 3.7409 17.5551 -8.3879 H 1 FUGW 0.4000 29 H11 6.5637 15.5538 -3.7497 H 1 FUGW 0.4570 30 H12 5.2555 19.3459 -7.1762 H 1 FUGW 0.2700 31 H13 6.4637 14.3301 -1.6940 H 1 FUGW 0.4000 32 H14 9.0596 20.5543 -2.7234 H 1 FUGW 0.4000 @BOND 1 1 16 1 2 1 12 1 3 2 32 1 4 2 13 1 5 3 15 2 6 3 7 1 7 4 31 1 8 4 17 1 9 5 14 1 10 5 9 2 11 6 29 1 12 6 11 2 13 6 9 am 14 7 30 1 15 7 10 1 16 8 28 1 17 8 27 1 18 8 14 1 19 9 21 1 20 10 14 2 21 10 11 1 22 11 15 1 23 12 19 1 24 12 18 1 25 12 17 1 26 13 22 1 27 13 18 1 28 13 16 1 29 15 16 1 30 16 24 1 31 17 26 1 32 17 23 1 33 18 25 1 34 18 20 1 @SUBSTRUCTURE 1 FUGW 1 @COMMENT COMMENT (S)-1-C-(7-AMINO-1H-PYRAZOLO(4,3-D)PYRIMIDIN-3-YL)-1,4-ANHY @MOLECULE FUHFAP 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.5343 1.3693 2.1428 N.3 1 FUHF -0.5600 2 O1 -0.7691 0.7250 2.2224 O.3 1 FUHF -0.1800 3 C1 -1.7573 1.7417 2.3431 C.3 1 FUHF 0.2800 4 H1 -1.7456 2.3947 1.4644 H 1 FUHF 0.0000 5 H2 -2.7376 1.2615 2.4067 H 1 FUHF 0.0000 6 H3 -1.5963 2.3274 3.2539 H 1 FUHF 0.0000 7 O1B 1.1745 0.8948 0.9241 O.3 1 FUHF -0.1800 8 C1B 1.5344 2.0294 0.1443 C.3 1 FUHF 0.2800 9 H1B 2.2405 2.6628 0.6909 H 1 FUHF 0.0000 10 H2B 2.0188 1.6772 -0.7705 H 1 FUHF 0.0000 11 H3B 0.6440 2.6036 -0.1318 H 1 FUHF 0.0000 12 H4 1.0555 0.8514 2.8553 H 1 FUHF 0.3600 @BOND 1 1 12 1 2 1 7 1 3 1 2 1 4 2 3 1 5 3 6 1 6 3 5 1 7 3 4 1 8 7 8 1 9 8 11 1 10 8 10 1 11 8 9 1 @SUBSTRUCTURE 1 FUHF 1 @COMMENT COMMENT N,N-DIMETHOXYAMINE (AT -120 DEG.C) @MOLECULE FUHSEG 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 2.4803 4.6745 2.5616 O.3 1 UNCH -0.5200 2 O2 0.3153 5.0071 2.6290 O.2 1 UNCH -0.5200 3 N1 2.9189 1.4497 1.4574 N.1 1 UNCH -0.5571 4 N2 1.3194 4.3948 2.2358 N.2 1 UNCH 0.8356 5 C1 2.1198 2.2914 1.4135 C.1 1 UNCH 0.4921 6 C2 1.1210 3.2865 1.3231 C.2 1 UNCH 0.2694 7 C3 0.0281 3.2952 0.5418 C.2 1 UNCH -0.1784 8 C4 -0.3316 2.2346 -0.4074 C.2 1 UNCH 0.0284 9 C5 0.5275 1.8453 -1.4427 C.2 1 UNCH -0.1500 10 C6 0.1438 0.8426 -2.3362 C.2 1 UNCH -0.1500 11 C7 -1.1019 0.2314 -2.2091 C.2 1 UNCH -0.1500 12 C8 -1.9688 0.6244 -1.1917 C.2 1 UNCH -0.1500 13 C9 -1.5877 1.6258 -0.2963 C.2 1 UNCH -0.1500 14 H3 -0.6926 4.1110 0.5892 H 1 UNCH 0.1500 15 H5 1.5001 2.3136 -1.5772 H 1 UNCH 0.1500 16 H6 0.8176 0.5392 -3.1341 H 1 UNCH 0.1500 17 H7 -1.3982 -0.5494 -2.9055 H 1 UNCH 0.1500 18 H8 -2.9427 0.1505 -1.0957 H 1 UNCH 0.1500 19 H9 -2.2814 1.9180 0.4897 H 1 UNCH 0.1500 @BOND 1 1 4 1 2 2 4 2 3 3 5 3 4 4 6 1 5 5 6 1 6 6 7 2 7 7 8 1 8 7 14 1 9 8 9 2 10 8 13 1 11 9 10 1 12 9 15 1 13 10 11 2 14 10 16 1 15 11 12 1 16 11 17 1 17 12 13 2 18 12 18 1 19 13 19 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-CYANO-1-NITRO-2-PHENYLETHENE @MOLECULE FULRAF 33 34 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 5.2335 4.8538 8.8573 N.3 1 FULR 0.3140 2 N2 4.3052 4.5460 7.9173 N.2 1 FULR -0.7068 3 C3 4.9608 3.6535 7.1738 C.2 1 FULR 0.4400 4 N4 6.2223 3.3461 7.6035 N.2 1 FULR -0.5653 5 C5 6.3762 4.1108 8.6621 C.2 1 FULR 0.2705 6 C6 4.3310 3.1051 5.9593 C.2 1 FULR 0.7848 7 N7 3.1625 3.6016 5.6055 N.2 1 FULR -0.7544 8 N8 4.9843 2.1680 5.3085 N.3 1 FULR -0.7544 9 N9 7.4787 4.2143 9.4185 N.3 1 FULR -0.8840 10 C1_ 5.0011 5.9501 9.7923 C.3 1 FULR 0.5356 11 C2_ 5.4900 7.2878 9.2387 C.3 1 FULR 0.2800 12 C3_ 4.2631 7.7980 8.5004 C.3 1 FULR 0.2800 13 C4_ 3.1106 7.2908 9.3681 C.3 1 FULR 0.2800 14 C5_ 1.8352 6.9842 8.5679 C.3 1 FULR 0.2800 15 O1_ 3.5676 6.0757 10.0091 O.3 1 FULR -0.5600 16 O2_ 5.8205 8.1850 10.3098 O.3 1 FULR -0.6800 17 O3_ 4.2826 9.2126 8.3590 O.3 1 FULR -0.6800 18 O5_ 2.0417 5.8898 7.6601 O.3 1 FULR -0.6800 19 H71 2.6473 3.3006 4.7934 H 1 FULR 0.4500 20 H72 2.7620 4.3456 6.1868 H 1 FULR 0.4500 21 H81 5.8881 1.8781 5.6781 H 1 FULR 0.4500 22 H82 4.6334 1.7390 4.4659 H 1 FULR 0.4500 23 H91 8.2020 3.5131 9.2615 H 1 FULR 0.4000 24 H92 7.4354 4.4744 10.4013 H 1 FULR 0.4000 25 H1_ 5.4606 5.6810 10.7483 H 1 FULR 0.0000 26 H2_ 6.3737 7.2062 8.5976 H 1 FULR 0.0000 27 H3_ 4.2262 7.3588 7.4976 H 1 FULR 0.0000 28 H4_ 2.8676 8.0143 10.1554 H 1 FULR 0.0000 29 H51_ 1.5024 7.8542 7.9947 H 1 FULR 0.0000 30 H52_ 1.0321 6.6804 9.2469 H 1 FULR 0.0000 31 H21_ 6.2446 8.9652 9.9011 H 1 FULR 0.4000 32 H31_ 4.2295 9.6057 9.2510 H 1 FULR 0.4000 33 H50 2.5614 5.2463 8.1929 H 1 FULR 0.4000 @BOND 1 1 10 1 2 1 5 am 3 1 2 1 4 2 3 2 5 3 6 1 6 3 4 am 7 4 5 2 8 5 9 am 9 6 8 am 10 6 7 2 11 7 20 1 12 7 19 1 13 8 22 1 14 8 21 1 15 9 24 1 16 9 23 1 17 10 25 1 18 10 15 1 19 10 11 1 20 11 26 1 21 11 16 1 22 11 12 1 23 12 27 1 24 12 17 1 25 12 13 1 26 13 28 1 27 13 15 1 28 13 14 1 29 14 30 1 30 14 29 1 31 14 18 1 32 16 31 1 33 17 32 1 34 18 33 1 @SUBSTRUCTURE 1 FULR 1 @COMMENT COMMENT 5-AMINO-1-BETA-D-RIBOFURANOSYL-1,2,4-TRIAZOLE-3-CARBOXAMIDI @MOLECULE FUNSIQ 19 18 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 12.1970 1.5314 3.3090 S.1 1 FUNS 1.3448 2 O1 10.7916 3.6871 1.5975 O.2 1 FUNS -0.5700 3 O2 9.1554 3.9561 3.1574 O.3 1 FUNS -0.4300 4 O3 9.0517 0.6176 4.2725 O.3 1 FUNS -0.5200 5 O4 9.2752 0.8174 2.1072 O.2 1 FUNS -0.5200 6 O5 12.3007 1.0566 1.9341 O.2 1 FUNS -0.8167 7 O6 12.2796 0.4719 4.3162 O.2 1 FUNS -0.8167 8 O7 13.0440 2.6835 3.6283 O.3 1 FUNS -0.8167 9 N1 9.6124 1.0975 3.2695 N.2 1 FUNS 0.7998 10 C1 10.2565 3.3054 2.6284 C.2 1 FUNS 0.6590 11 C2 10.5979 2.1611 3.5083 C.3 1 FUNS 0.4064 12 C3 8.7104 5.0806 2.3885 C.3 1 FUNS 0.2800 13 C4 7.5003 5.6763 3.0813 C.3 1 FUNS 0.0000 14 H1 10.5142 2.4812 4.5543 H 1 FUNS 0.0000 15 H2 8.4341 4.7537 1.3798 H 1 FUNS 0.0000 16 H3 9.5087 5.8289 2.3315 H 1 FUNS 0.0000 17 H4 7.1218 6.5416 2.5302 H 1 FUNS 0.0000 18 H5 7.7541 5.9886 4.0997 H 1 FUNS 0.0000 19 H6 6.7004 4.9333 3.1663 H 1 FUNS 0.0000 @BOND 1 1 6 2 2 1 7 2 3 1 8 1 4 1 11 1 5 2 10 2 6 3 10 1 7 3 12 1 8 4 9 1 9 5 9 2 10 9 11 1 11 10 11 1 12 11 14 1 13 12 13 1 14 12 15 1 15 12 16 1 16 13 17 1 17 13 18 1 18 13 19 1 @SUBSTRUCTURE 1 FUNS 1 @COMMENT COMMENT SODIUM ETHYL NITROSULFOACETATE MONOHYDRATE @MOLECULE FUNXOB 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 11.1267 0.1017 1.4270 O.3 1 UNCH -0.2800 2 C1 9.9583 0.7921 1.4785 C.2 1 UNCH -0.0100 3 C2 10.1311 2.0923 1.0448 C.2 1 UNCH -0.0860 4 C3 11.5214 2.1969 0.7396 C.2 1 UNCH -0.1500 5 C4 12.0743 0.9622 0.9784 C.2 1 UNCH -0.0100 6 C5 9.1383 3.1530 0.9637 C.2 1 UNCH 0.5698 7 O2 9.4647 4.3346 0.8815 O.2 1 UNCH -0.5700 8 C6 7.6907 2.8244 0.9945 C.2 1 UNCH 0.0862 9 C7 6.8410 3.6263 1.7654 C.2 1 UNCH -0.1500 10 C8 5.4675 3.3615 1.8098 C.2 1 UNCH -0.1500 11 C9 4.9346 2.3030 1.0727 C.2 1 UNCH 0.0825 12 C10 5.7840 1.5191 0.2855 C.2 1 UNCH -0.1500 13 C11 7.1562 1.7787 0.2359 C.2 1 UNCH -0.1500 14 O3 3.6182 1.9367 1.0276 O.3 1 UNCH -0.3625 15 C12 2.7063 2.7138 1.7941 C.3 1 UNCH 0.2800 16 H1 9.1128 0.2270 1.8474 H 1 UNCH 0.1500 17 H2 12.0433 3.0766 0.3869 H 1 UNCH 0.1500 18 H3 13.0731 0.5572 0.8910 H 1 UNCH 0.1500 19 H4 7.2459 4.4620 2.3337 H 1 UNCH 0.1500 20 H5 4.8445 4.0036 2.4240 H 1 UNCH 0.1500 21 H6 5.3681 0.7039 -0.3030 H 1 UNCH 0.1500 22 H7 7.7849 1.1717 -0.4105 H 1 UNCH 0.1500 23 H8 2.9381 2.6538 2.8626 H 1 UNCH 0.0000 24 H9 2.6877 3.7533 1.4505 H 1 UNCH 0.0000 25 H10 1.7055 2.2965 1.6467 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 16 1 5 3 4 1 6 3 6 1 7 4 5 2 8 4 17 1 9 5 18 1 10 6 7 2 11 6 8 1 12 8 9 2 13 8 13 1 14 9 10 1 15 9 19 1 16 10 11 2 17 10 20 1 18 11 12 1 19 11 14 1 20 12 13 2 21 12 21 1 22 13 22 1 23 14 15 1 24 15 23 1 25 15 24 1 26 15 25 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-(4-METHOXYBENZOYL)FURAN @MOLECULE FUPJUV 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.1080 1.7115 6.0307 N.2 1 FUPJ 1.0910 2 O1 2.9804 1.7115 6.9387 O.3 1 FUPJ -0.6330 3 N2 2.4263 1.7115 4.7636 N.2 1 FUPJ -0.7940 4 N3 1.2448 1.7115 4.0931 N.3 1 FUPJ 0.5606 5 C1 0.1858 1.7115 4.9737 C.2 1 FUPJ -0.1516 6 C2 -1.2073 1.7115 4.8252 C.2 1 FUPJ -0.1500 7 C3 -1.9739 1.7115 5.9991 C.2 1 FUPJ -0.1500 8 C4 -1.3761 1.7115 7.2640 C.2 1 FUPJ -0.1500 9 C5 0.0156 1.7115 7.4034 C.2 1 FUPJ -0.1500 10 C6 0.7696 1.7115 6.2248 C.2 1 FUPJ -0.0820 11 C7 1.1973 1.7115 2.6796 C.2 1 FUPJ 0.7290 12 O2 0.1316 1.7115 2.0823 O.2 1 FUPJ -0.5700 13 O3 2.4514 1.7115 2.1633 O.3 1 FUPJ -0.4300 14 C8 2.6602 1.7115 0.7298 C.3 1 FUPJ 0.2800 15 C9 4.1859 1.7115 0.5543 C.3 1 FUPJ 0.0000 16 C10 2.0908 0.4420 0.0873 C.3 1 FUPJ 0.0000 17 H1 -1.6865 1.7115 3.8496 H 1 FUPJ 0.1500 18 H2 -3.0604 1.7115 5.9234 H 1 FUPJ 0.1500 19 H3 -2.0035 1.7115 8.1536 H 1 FUPJ 0.1500 20 H4 0.4849 1.7115 8.3835 H 1 FUPJ 0.1500 21 H5 2.3820 0.3631 -0.9656 H 1 FUPJ 0.0000 22 H6 2.4430 -0.4519 0.6143 H 1 FUPJ 0.0000 23 H7 0.9976 0.4194 0.1278 H 1 FUPJ 0.0000 24 H8 4.6334 2.5891 1.0354 H 1 FUPJ 0.0000 25 H9 4.4741 1.7115 -0.5021 H 1 FUPJ 0.0000 26 C10C 2.0908 2.9810 0.0873 C.3 1 FUPJ 0.0000 27 H8C 4.6334 0.8339 1.0354 H 1 FUPJ 0.0000 28 H5C 2.3820 3.0599 -0.9656 H 1 FUPJ 0.0000 29 H6C 2.4430 3.8749 0.6143 H 1 FUPJ 0.0000 30 H7C 0.9976 3.0036 0.1278 H 1 FUPJ 0.0000 @BOND 1 1 10 1 2 1 3 2 3 1 2 1 4 3 4 1 5 4 11 am 6 4 5 1 7 5 10 1 8 5 6 2 9 6 17 1 10 6 7 1 11 7 18 1 12 7 8 2 13 8 19 1 14 8 9 1 15 9 20 1 16 9 10 2 17 11 13 1 18 11 12 2 19 13 14 1 20 14 26 1 21 14 16 1 22 14 15 1 23 15 27 1 24 15 25 1 25 15 24 1 26 16 23 1 27 16 22 1 28 16 21 1 29 26 30 1 30 26 29 1 31 26 28 1 @SUBSTRUCTURE 1 FUPJ 1 @COMMENT COMMENT 1H-BENZOTRIAZOLE-1-CARBOXYLIC ACID 1,1-DIMETHYLETHYL ESTER @MOLECULE FUPKIK 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 3.5471 3.2248 0.0738 N.2 1 UNCH -0.2272 2 N2 2.4104 2.5409 0.1434 N.2 1 UNCH -0.4180 3 N3 2.6851 1.3892 0.7723 N.3 1 UNCH 0.7086 4 C1 4.7752 0.2326 1.6466 C.2 1 UNCH -0.1500 5 C2 6.1446 0.4887 1.7828 C.2 1 UNCH -0.1500 6 C3 6.7068 1.6946 1.3517 C.2 1 UNCH -0.1500 7 C4 5.9149 2.6908 0.7640 C.2 1 UNCH -0.1500 8 C5 4.5419 2.4506 0.6180 C.2 1 UNCH 0.2272 9 C6 4.0107 1.2453 1.0610 C.2 1 UNCH -0.1516 10 O1 1.7069 0.4318 0.8821 O.3 1 UNCH -0.3227 11 S1 0.8284 0.5216 2.2412 S.1 1 UNCH 1.3785 12 O2 1.5803 1.1960 3.2786 O.2 1 UNCH -0.6500 13 O3 0.2418 -0.7826 2.4741 O.2 1 UNCH -0.6500 14 C7 -0.4546 1.6070 1.6538 C.3 1 UNCH 0.1052 15 H1 4.3351 -0.6983 1.9897 H 1 UNCH 0.1500 16 H2 6.7846 -0.2655 2.2385 H 1 UNCH 0.1500 17 H3 7.7748 1.8636 1.4739 H 1 UNCH 0.1500 18 H4 6.3499 3.6252 0.4258 H 1 UNCH 0.1500 19 H5 -1.2089 1.6887 2.4396 H 1 UNCH 0.0000 20 H6 -0.0333 2.5912 1.4472 H 1 UNCH 0.0000 21 H7 -0.8997 1.1737 0.7563 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 8 1 3 2 3 1 4 3 9 1 5 3 10 1 6 4 5 2 7 4 9 1 8 4 15 1 9 5 6 1 10 5 16 1 11 6 7 2 12 6 17 1 13 7 8 1 14 7 18 1 15 8 9 2 16 10 11 1 17 11 12 2 18 11 13 2 19 11 14 1 20 14 19 1 21 14 20 1 22 14 21 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-((METHYLSULFONYL)OXY)BENZOTRIAZOLE @MOLECULE FUPKOQ 32 34 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 5.8431 3.1512 3.7586 N.3 1 FUPK 0.5606 2 N2 4.9532 2.7379 2.8247 N.2 1 FUPK -0.7940 3 N3 4.1165 1.9559 3.4599 N.2 1 FUPK 1.0910 4 C1 4.4307 1.8248 4.7682 C.2 1 FUPK -0.0820 5 C2 5.5569 2.5936 4.9843 C.2 1 FUPK -0.1516 6 C3 6.1459 2.6741 6.2527 C.2 1 FUPK -0.1500 7 C4 5.5417 1.9411 7.2838 C.2 1 FUPK -0.1500 8 C5 4.4005 1.1638 7.0582 C.2 1 FUPK -0.1500 9 C6 3.8182 1.0894 5.7885 C.2 1 FUPK -0.1500 10 O1 3.1509 1.3985 2.8756 O.3 1 FUPK -0.6330 11 C7 6.8914 4.0171 3.4359 C.2 1 FUPK 0.5790 12 O2 7.7253 4.3753 4.2533 O.2 1 FUPK -0.5700 13 C8 6.8669 4.4639 2.0004 C.2 1 FUPK 0.5360 14 C9 6.0139 5.5856 1.6315 C.2 1 FUPK 0.1412 15 C10 5.8673 6.0929 0.3532 C.2 1 FUPK -0.1100 16 S1 4.7614 7.3994 0.3617 S.3 1 FUPK -0.0800 17 C11 4.5492 7.1988 2.0517 C.2 1 FUPK 0.4621 18 N4 5.2525 6.2390 2.5984 N.2 1 FUPK -0.5653 19 N5 3.7271 7.9946 2.7534 N.3 1 FUPK -0.8840 20 N6 7.5987 3.9030 1.0778 N.2 1 FUPK -0.5130 21 O3 8.3500 2.8406 1.6058 O.3 1 FUPK -0.2170 22 C12 9.1228 2.2694 0.5553 C.3 1 FUPK 0.2800 23 H1 7.0318 3.2750 6.4424 H 1 FUPK 0.1500 24 H2 5.9717 1.9791 8.2837 H 1 FUPK 0.1500 25 H3 3.9586 0.6083 7.8835 H 1 FUPK 0.1500 26 H4 2.9320 0.4872 5.6080 H 1 FUPK 0.1500 27 H5 6.3422 5.7607 -0.5596 H 1 FUPK 0.1500 28 H6 3.5049 8.8999 2.3570 H 1 FUPK 0.4000 29 H7 3.8879 8.0158 3.7540 H 1 FUPK 0.4000 30 H8 8.4660 1.8818 -0.2294 H 1 FUPK 0.0000 31 H9 9.7074 1.4426 0.9670 H 1 FUPK 0.0000 32 H10 9.8080 3.0153 0.1411 H 1 FUPK 0.0000 @BOND 1 1 11 am 2 1 5 1 3 1 2 1 4 2 3 2 5 3 10 1 6 3 4 1 7 4 9 1 8 4 5 2 9 5 6 1 10 6 23 1 11 6 7 2 12 7 24 1 13 7 8 1 14 8 25 1 15 8 9 2 16 9 26 1 17 11 13 1 18 11 12 2 19 13 20 2 20 13 14 1 21 14 18 1 22 14 15 2 23 15 27 1 24 15 16 1 25 16 17 1 26 17 19 am 27 17 18 2 28 19 29 1 29 19 28 1 30 20 21 1 31 21 22 1 32 22 32 1 33 22 31 1 34 22 30 1 @SUBSTRUCTURE 1 FUPK 1 @COMMENT COMMENT 1-((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)-1H-BENZOTRIAZ @MOLECULE FUPTOZ 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -1.1640 9.8662 9.3292 O.3 1 UNCH -0.5600 2 S1 -0.7392 8.3505 7.0861 S.3 1 UNCH -0.3310 3 S2 0.8996 8.0828 9.5953 S.3 1 UNCH -0.3310 4 C1 0.5752 7.5604 7.9474 C.2 1 UNCH 0.2020 5 C2 1.3111 6.5848 7.3627 C.2 1 UNCH 0.2800 6 CL1 1.0343 6.0225 5.7353 CL 1 UNCH -0.1400 7 CL2 2.6276 5.7688 8.1641 CL 1 UNCH -0.1400 8 C3 0.2645 9.8074 9.5111 C.3 1 UNCH 0.5100 9 H1 0.7191 10.2757 8.6278 H 1 UNCH 0.0000 10 C4 0.6813 10.6876 10.7432 C.3 1 UNCH 0.8700 11 CL3 0.0917 12.3808 10.5149 CL 1 UNCH -0.2900 12 CL4 -0.0233 10.0689 12.2770 CL 1 UNCH -0.2900 13 CL5 2.4704 10.7815 10.9222 CL 1 UNCH -0.2900 14 C5 -1.7887 8.8594 8.5088 C.3 1 UNCH 0.5100 15 H2 -1.9273 7.9720 9.1409 H 1 UNCH 0.0000 16 C6 -3.2260 9.3320 8.0874 C.3 1 UNCH 0.8700 17 CL6 -4.2021 9.7145 9.5597 CL 1 UNCH -0.2900 18 CL7 -3.1723 10.8137 7.0708 CL 1 UNCH -0.2900 19 CL8 -4.1166 8.0469 7.1945 CL 1 UNCH -0.2900 @BOND 1 1 8 1 2 1 14 1 3 2 4 1 4 2 14 1 5 3 4 1 6 3 8 1 7 4 5 2 8 5 6 1 9 5 7 1 10 8 9 1 11 8 10 1 12 10 11 1 13 10 12 1 14 10 13 1 15 14 15 1 16 14 16 1 17 16 17 1 18 16 18 1 19 16 19 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,6-BIS(TRICHLOROMETHYL)-4-DICHLOROMETHYLENE-1-OXA-3,5-DITH @MOLECULE FUPZEV 33 34 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -1.2941 2.2349 -0.4846 O.3 1 UNCH -0.6579 2 O2 0.0234 0.6374 2.4003 O.3 1 UNCH -0.4079 3 O3 1.9045 1.5885 3.3177 O.2 1 UNCH -0.5700 4 C1 -1.5934 1.9432 0.9003 C.3 1 UNCH 0.3739 5 C2 -2.6074 0.8553 1.0553 C.2 1 UNCH -0.2542 6 C3 -3.7268 1.3340 1.6143 C.2 1 UNCH -0.2882 7 C4 -3.6402 2.7857 1.9672 C.3 1 UNCH 0.1382 8 C5 -2.1732 3.1487 1.7056 C.3 1 UNCH 0.0000 9 C6 -1.0703 2.9389 2.8046 C.3 1 UNCH 0.0000 10 C7 -0.3526 1.9248 1.8526 C.3 1 UNCH 0.2579 11 C8 1.1861 0.6226 3.1058 C.2 1 UNCH 0.6590 12 C9 1.4611 -0.7627 3.6041 C.3 1 UNCH 0.0610 13 C10 -2.3596 -0.5251 0.5633 C.3 1 UNCH 0.1382 14 C11 -0.2579 4.2191 3.0319 C.3 1 UNCH 0.0000 15 C12 -1.5303 2.3634 4.1462 C.3 1 UNCH 0.0000 16 H1 -2.1652 2.3464 -0.9025 H 1 UNCH 0.4000 17 H2 -4.6153 0.7445 1.8016 H 1 UNCH 0.1500 18 H3 -3.9360 2.9737 3.0023 H 1 UNCH 0.0000 19 H4 -4.3046 3.3576 1.3102 H 1 UNCH 0.0000 20 H5 -2.0908 4.1101 1.1807 H 1 UNCH 0.0000 21 H6 0.5083 2.3665 1.3276 H 1 UNCH 0.0000 22 H7 1.5383 -1.4522 2.7597 H 1 UNCH 0.0000 23 H8 2.4104 -0.7709 4.1472 H 1 UNCH 0.0000 24 H9 0.6657 -1.0753 4.2853 H 1 UNCH 0.0000 25 H10 -3.2558 -1.1475 0.6557 H 1 UNCH 0.0000 26 H11 -1.5602 -1.0072 1.1322 H 1 UNCH 0.0000 27 H12 -2.0719 -0.5108 -0.4925 H 1 UNCH 0.0000 28 H13 0.6134 4.0250 3.6660 H 1 UNCH 0.0000 29 H14 -0.8690 4.9841 3.5234 H 1 UNCH 0.0000 30 H15 0.1061 4.6404 2.0882 H 1 UNCH 0.0000 31 H16 -2.0740 1.4212 4.0286 H 1 UNCH 0.0000 32 H17 -0.6751 2.1658 4.8016 H 1 UNCH 0.0000 33 H18 -2.1863 3.0680 4.6687 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 1 16 1 3 2 10 1 4 2 11 1 5 3 11 2 6 4 5 1 7 4 8 1 8 4 10 1 9 5 6 2 10 5 13 1 11 6 7 1 12 6 17 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 20 1 18 9 10 1 19 9 14 1 20 9 15 1 21 10 21 1 22 11 12 1 23 12 22 1 24 12 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 15 33 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-HYDROXY-2,6,6-TRIMETHYL-ENDO-7-ACETOXYBICYCLO(3.2.0)HEPT- @MOLECULE FUSPEO 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 O6 1.8447 3.2458 8.1201 O.2 1 FUSP -0.5700 2 C1 1.3609 3.4985 7.0203 C.2 1 FUSP 0.4956 3 C2 2.0345 3.1496 5.7563 C.2 1 FUSP -0.1356 4 C3 1.4722 3.4432 4.5708 C.2 1 FUSP -0.3000 5 O7 1.8805 3.2322 3.4011 O.3 1 FUSP -0.8500 6 H1 0.3869 4.0050 6.9226 H 1 FUSP 0.0600 7 H2 2.9926 2.6514 5.8239 H 1 FUSP 0.1500 8 H3 0.5055 3.9458 4.6432 H 1 FUSP 0.1500 @BOND 1 1 2 2 2 2 6 1 3 2 3 1 4 3 7 1 5 3 4 2 6 4 8 1 7 4 5 1 @SUBSTRUCTURE 1 FUSP 1 @COMMENT COMMENT SODIUM 2-PROPENAL-3-OLATE SESQUIHYDRATE (AT -150 DEG.C) @MOLECULE FUTCEC 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 7.3551 1.4123 6.6875 N.3 1 UNCH -0.1680 2 N2 8.3019 1.8702 5.7599 N.3 1 UNCH -0.5786 3 C1 7.7644 0.8564 4.8050 C.3 1 UNCH 0.2626 4 C2 6.7591 0.4924 5.9043 C.2 1 UNCH 0.5770 5 C3 8.7925 -0.2220 4.4904 C.3 1 UNCH 0.0000 6 C4 7.1626 1.4910 3.5587 C.3 1 UNCH 0.0000 7 C5 7.1487 1.8572 7.9916 C.2 1 UNCH 0.1170 8 C6 7.9784 2.8405 8.5464 C.2 1 UNCH -0.1500 9 C7 7.7705 3.2926 9.8524 C.2 1 UNCH -0.1500 10 C8 6.7320 2.7646 10.6160 C.2 1 UNCH -0.1500 11 C9 5.9039 1.7832 10.0761 C.2 1 UNCH -0.1500 12 C10 6.1121 1.3304 8.7702 C.2 1 UNCH -0.1500 13 O1 5.8318 -0.2720 6.0366 O.2 1 UNCH -0.5700 14 H1 8.0472 2.8341 5.5305 H 1 UNCH 0.3600 15 H2 8.3315 -1.0446 3.9327 H 1 UNCH 0.0000 16 H3 9.2309 -0.6473 5.4007 H 1 UNCH 0.0000 17 H4 9.6110 0.1780 3.8816 H 1 UNCH 0.0000 18 H5 6.6386 0.7400 2.9573 H 1 UNCH 0.0000 19 H6 7.9389 1.9415 2.9304 H 1 UNCH 0.0000 20 H7 6.4380 2.2747 3.8084 H 1 UNCH 0.0000 21 H8 8.8035 3.2568 7.9747 H 1 UNCH 0.1500 22 H9 8.4231 4.0529 10.2737 H 1 UNCH 0.1500 23 H10 6.5705 3.1140 11.6326 H 1 UNCH 0.1500 24 H11 5.0947 1.3656 10.6700 H 1 UNCH 0.1500 25 H12 5.4514 0.5622 8.3747 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 4 am 3 1 7 1 4 2 3 1 5 2 14 1 6 3 4 1 7 3 5 1 8 3 6 1 9 4 13 2 10 5 15 1 11 5 16 1 12 5 17 1 13 6 18 1 14 6 19 1 15 6 20 1 16 7 8 2 17 7 12 1 18 8 9 1 19 8 21 1 20 9 10 2 21 9 22 1 22 10 11 1 23 10 23 1 24 11 12 2 25 11 24 1 26 12 25 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4,4-DIMETHYL-2-PHENYL-1,2-DIAZETIDIN-3-ONE @MOLECULE FUTZEZ 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 5.3336 1.8903 1.2551 SI 1 UNCH 0.8974 2 O1 3.8504 1.8903 0.5030 O.3 1 UNCH -0.5774 3 C1 3.8161 1.8903 -0.9146 C.3 1 UNCH 0.2800 4 H1 5.1494 1.8903 2.7261 H 1 UNCH -0.2000 5 H2 6.0883 0.6829 0.8396 H 1 UNCH -0.2000 6 H3 2.7678 1.8903 -1.2296 H 1 UNCH 0.0000 7 H4 4.2905 0.9912 -1.3244 H 1 UNCH 0.0000 8 H2B 6.0883 3.0977 0.8396 H 1 UNCH -0.2000 9 H4B 4.2905 2.7894 -1.3244 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 8 1 5 2 3 1 6 3 6 1 7 3 7 1 8 3 9 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT METHOXYSILANE (AT 110 DEG.K) @MOLECULE FUVDOP 36 39 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 3.5469 3.4606 9.7631 O.3 1 UNCH -0.4300 2 O2 1.7069 4.6301 8.0742 O.3 1 UNCH -0.4300 3 O3 2.7109 2.1268 7.4986 O.3 1 UNCH -0.4300 4 O4 3.5380 5.2146 11.2415 O.2 1 UNCH -0.5700 5 O5 0.3361 4.6745 6.2354 O.2 1 UNCH -0.5700 6 O6 3.9938 0.2740 7.9268 O.2 1 UNCH -0.5700 7 N1 0.0841 2.6790 10.6842 N.3 1 UNCH -0.2700 8 N2 -0.3188 1.9295 9.5073 N.3 1 UNCH -0.2700 9 N3 0.6471 1.3641 10.4328 N.3 1 UNCH -0.2700 10 C1 2.4032 2.9166 10.4264 C.3 1 UNCH 0.2800 11 C2 1.0870 3.6774 10.2479 C.3 1 UNCH 0.2700 12 C3 0.6946 3.9200 8.7918 C.3 1 UNCH 0.2800 13 C4 0.4399 2.4743 8.3581 C.3 1 UNCH 0.2700 14 C5 1.6881 1.5941 8.3437 C.3 1 UNCH 0.2800 15 C6 1.9908 1.5661 9.8439 C.3 1 UNCH 0.2700 16 C7 4.0211 4.6225 10.2886 C.2 1 UNCH 0.6590 17 C8 1.3857 4.9561 6.7930 C.2 1 UNCH 0.6590 18 C9 3.8189 1.3477 7.3713 C.2 1 UNCH 0.6590 19 C10 5.2168 5.0851 9.5152 C.3 1 UNCH 0.0610 20 C11 2.5179 5.6983 6.1532 C.3 1 UNCH 0.0610 21 C12 4.8084 2.0075 6.4616 C.3 1 UNCH 0.0610 22 H1 2.6375 2.7886 11.4940 H 1 UNCH 0.0000 23 H2 1.0554 4.6005 10.8334 H 1 UNCH 0.0000 24 H3 -0.2375 4.5045 8.7657 H 1 UNCH 0.0000 25 H4 -0.1087 2.4118 7.4142 H 1 UNCH 0.0000 26 H5 1.4139 0.5913 7.9828 H 1 UNCH 0.0000 27 H6 2.6993 0.7777 10.1125 H 1 UNCH 0.0000 28 H7 5.6229 5.9874 9.9810 H 1 UNCH 0.0000 29 H8 5.9889 4.3117 9.5276 H 1 UNCH 0.0000 30 H9 4.9246 5.3203 8.4888 H 1 UNCH 0.0000 31 H10 2.2266 6.0046 5.1445 H 1 UNCH 0.0000 32 H11 2.7493 6.5948 6.7338 H 1 UNCH 0.0000 33 H12 3.3936 5.0483 6.0841 H 1 UNCH 0.0000 34 H13 5.6687 1.3470 6.3216 H 1 UNCH 0.0000 35 H14 4.3508 2.1912 5.4862 H 1 UNCH 0.0000 36 H15 5.1528 2.9439 6.9072 H 1 UNCH 0.0000 @BOND 1 1 10 1 2 1 16 1 3 2 12 1 4 2 17 1 5 3 14 1 6 3 18 1 7 4 16 2 8 5 17 2 9 6 18 2 10 7 8 1 11 7 9 1 12 7 11 1 13 8 9 1 14 8 13 1 15 9 15 1 16 10 11 1 17 10 15 1 18 10 22 1 19 11 12 1 20 11 23 1 21 12 13 1 22 12 24 1 23 13 14 1 24 13 25 1 25 14 15 1 26 14 26 1 27 15 27 1 28 16 19 1 29 17 20 1 30 18 21 1 31 19 28 1 32 19 29 1 33 19 30 1 34 20 31 1 35 20 32 1 36 20 33 1 37 21 34 1 38 21 35 1 39 21 36 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 6,8,9-TRIACETOXY-2,3,4-TRIAZATETRACYCLO(3.3.1.0-2,4-.0-3,7- @MOLECULE FUVMUE 33 32 1 0 0 SMALL USER_CHARGES @ATOM 1 C3 -3.7521 3.1834 11.6610 C.3 1 FUVM 0.3001 2 C4 -4.3791 0.9147 10.9467 C.3 1 FUVM 0.3001 3 N1 -3.3109 1.8840 11.1605 N.3 1 FUVM -0.6602 4 C5 -1.9907 1.5545 11.2431 C.2 1 FUVM 0.9490 5 O7 -1.2023 2.4673 11.6896 O.2 1 FUVM -0.4500 6 C6 -1.4311 0.2207 10.7857 C.3 1 FUVM 0.0610 7 C7 -1.3379 0.1183 9.2523 C.3 1 FUVM 0.0000 8 C8 -0.7962 -1.2463 8.7886 C.3 1 FUVM 0.0610 9 C9 -0.6778 -1.3386 7.2790 C.2 1 FUVM 0.9490 10 O8 -1.5641 -1.9758 6.5990 O.2 1 FUVM -0.4500 11 N2 0.3076 -0.7261 6.5633 N.3 1 FUVM -0.6602 12 C10 1.5332 -0.1997 7.1524 C.3 1 FUVM 0.3001 13 C11 0.3511 -0.9067 5.1145 C.3 1 FUVM 0.3001 14 H1 -0.2563 2.1997 11.7457 H 1 FUVM 0.5000 15 H2 -2.2591 -2.4145 7.1415 H 1 FUVM 0.5000 16 H3 -2.9340 3.9087 11.6649 H 1 FUVM 0.0000 17 H4 -4.5542 3.5626 11.0213 H 1 FUVM 0.0000 18 H5 -4.1211 3.0572 12.6832 H 1 FUVM 0.0000 19 H6 -4.0204 0.0140 10.4472 H 1 FUVM 0.0000 20 H7 -4.7955 0.6361 11.9193 H 1 FUVM 0.0000 21 H8 -5.1585 1.3694 10.3284 H 1 FUVM 0.0000 22 H9 -2.0538 -0.5882 11.1804 H 1 FUVM 0.0000 23 H10 -0.4318 0.1052 11.2195 H 1 FUVM 0.0000 24 H11 -0.7006 0.9276 8.8762 H 1 FUVM 0.0000 25 H12 -2.3227 0.2865 8.7999 H 1 FUVM 0.0000 26 H13 -1.4724 -2.0397 9.1251 H 1 FUVM 0.0000 27 H14 0.1819 -1.4371 9.2412 H 1 FUVM 0.0000 28 H15 1.8287 0.7071 6.6168 H 1 FUVM 0.0000 29 H16 1.4076 0.0452 8.2077 H 1 FUVM 0.0000 30 H17 2.3176 -0.9565 7.0573 H 1 FUVM 0.0000 31 H18 0.6884 0.0222 4.6456 H 1 FUVM 0.0000 32 H19 1.0521 -1.7144 4.8839 H 1 FUVM 0.0000 33 H20 -0.6331 -1.1645 4.7143 H 1 FUVM 0.0000 @BOND 1 1 18 1 2 1 17 1 3 1 16 1 4 1 3 1 5 2 21 1 6 2 20 1 7 2 19 1 8 2 3 1 9 3 4 am 10 4 6 1 11 4 5 2 12 5 14 1 13 6 23 1 14 6 22 1 15 6 7 1 16 7 25 1 17 7 24 1 18 7 8 1 19 8 27 1 20 8 26 1 21 8 9 1 22 9 11 am 23 9 10 2 24 10 15 1 25 11 13 1 26 11 12 1 27 12 30 1 28 12 29 1 29 12 28 1 30 13 33 1 31 13 32 1 32 13 31 1 @SUBSTRUCTURE 1 FUVM 1 @COMMENT COMMENT N,N,N',N'-TETRAMETHYLGLUTARAMIDE BIS(TRIFLUOROMETHANESULFON @MOLECULE FUVNEP 40 41 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 3.2371 6.5274 10.9245 O.2 1 FUVN -0.5700 2 N1 0.5760 11.9162 8.6942 N.3 1 FUVN -0.8382 3 N2 2.6128 6.9653 17.2894 N.3 1 FUVN -0.8382 4 C7 1.0732 12.1963 7.3476 C.3 1 FUVN 0.3691 5 C8 -0.7950 12.3505 8.9599 C.3 1 FUVN 0.3691 6 C9 1.0820 10.8116 9.3902 C.2 1 FUVN 0.1000 7 C10 2.2340 10.1226 8.9672 C.2 1 FUVN -0.1500 8 C11 2.7560 9.0292 9.6735 C.2 1 FUVN -0.1500 9 C12 2.1491 8.6021 10.8517 C.2 1 FUVN 0.0862 10 C13 1.0024 9.2544 11.2988 C.2 1 FUVN -0.1500 11 C14 0.4911 10.3462 10.5805 C.2 1 FUVN -0.1500 12 C15 2.7238 7.4377 11.5704 C.2 1 FUVN 0.3976 13 C16 2.6928 7.3477 13.0515 C.2 1 FUVN 0.0862 14 C17 2.5510 6.0958 13.6444 C.2 1 FUVN -0.1500 15 C18 2.5241 5.9758 15.0414 C.2 1 FUVN -0.1500 16 C19 2.6615 7.0861 15.8953 C.2 1 FUVN 0.1000 17 C20 2.8114 8.3337 15.2601 C.2 1 FUVN -0.1500 18 C21 2.8389 8.4699 13.8637 C.2 1 FUVN -0.1500 19 C22 2.7074 5.6358 17.8913 C.3 1 FUVN 0.3691 20 C23 3.1196 8.0638 18.1113 C.3 1 FUVN 0.3691 21 H2 -1.5094 11.5438 8.7617 H 1 FUVN 0.0000 22 H3 -0.9076 12.6978 9.9925 H 1 FUVN 0.0000 23 H4 -1.0734 13.2003 8.3265 H 1 FUVN 0.0000 24 H5 2.1499 12.3969 7.3557 H 1 FUVN 0.0000 25 H6 0.6052 13.0956 6.9314 H 1 FUVN 0.0000 26 H7 0.8570 11.3653 6.6672 H 1 FUVN 0.0000 27 H8 2.6381 5.6894 18.9837 H 1 FUVN 0.0000 28 H9 1.8787 4.9952 17.5709 H 1 FUVN 0.0000 29 H10 3.6615 5.1580 17.6430 H 1 FUVN 0.0000 30 H11 3.0530 7.8259 19.1790 H 1 FUVN 0.0000 31 H12 4.1712 8.2726 17.8853 H 1 FUVN 0.0000 32 H13 2.5243 8.9721 17.9698 H 1 FUVN 0.0000 33 H14 2.7631 10.4146 8.0652 H 1 FUVN 0.1500 34 H15 3.6409 8.5199 9.2975 H 1 FUVN 0.1500 35 H16 0.4811 8.9270 12.1944 H 1 FUVN 0.1500 36 H17 -0.3950 10.8247 10.9869 H 1 FUVN 0.1500 37 H18 2.9874 9.4584 13.4371 H 1 FUVN 0.1500 38 H19 2.9134 9.2459 15.8406 H 1 FUVN 0.1500 39 H20 2.3952 4.9740 15.4398 H 1 FUVN 0.1500 40 H21 2.4555 5.2050 13.0269 H 1 FUVN 0.1500 @BOND 1 1 12 2 2 2 6 1 3 2 5 1 4 2 4 1 5 3 20 1 6 3 19 1 7 3 16 1 8 4 26 1 9 4 25 1 10 4 24 1 11 5 23 1 12 5 22 1 13 5 21 1 14 6 11 2 15 6 7 1 16 7 33 1 17 7 8 2 18 8 34 1 19 8 9 1 20 9 12 1 21 9 10 2 22 10 35 1 23 10 11 1 24 11 36 1 25 12 13 1 26 13 18 1 27 13 14 2 28 14 40 1 29 14 15 1 30 15 39 1 31 15 16 2 32 16 17 1 33 17 38 1 34 17 18 2 35 18 37 1 36 19 29 1 37 19 28 1 38 19 27 1 39 20 32 1 40 20 31 1 41 20 30 1 @SUBSTRUCTURE 1 FUVN 1 @COMMENT COMMENT 4,4'-BIS(DIMETHYLAMINO)BENZOPHENONE PENTAFLUOROPHENOL (AT - @MOLECULE FUVXOJ 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 1.4253 4.5071 3.1942 O.3 1 FUVX -0.3625 2 O2 6.4439 0.3833 3.3021 O.3 1 FUVX -0.2190 3 N1 7.1991 1.4260 3.7769 N.2 1 FUVX 0.0190 4 C1 0.2739 3.6903 3.3725 C.3 1 FUVX 0.2800 5 C2 2.6437 3.9276 3.4012 C.2 1 FUVX 0.0825 6 C3 2.8736 2.6043 3.7754 C.2 1 FUVX -0.1500 7 C4 4.1826 2.1360 3.9546 C.2 1 FUVX -0.1500 8 C5 5.2692 2.9922 3.7485 C.2 1 FUVX 0.0862 9 C6 5.0398 4.3248 3.3931 C.2 1 FUVX -0.1500 10 C7 3.7321 4.7823 3.2152 C.2 1 FUVX -0.1500 11 C8 6.6761 2.5900 3.9368 C.2 1 FUVX 0.2538 12 H1 0.1998 3.3351 4.4056 H 1 FUVX 0.0000 13 H2 0.2713 2.8539 2.6658 H 1 FUVX 0.0000 14 H3 -0.6076 4.3049 3.1663 H 1 FUVX 0.0000 15 H4 2.0521 1.9135 3.9439 H 1 FUVX 0.1500 16 H5 4.3080 1.1068 4.2782 H 1 FUVX 0.1500 17 H6 5.8567 5.0268 3.2396 H 1 FUVX 0.1500 18 H7 3.5537 5.8183 2.9301 H 1 FUVX 0.1500 19 H8 7.3872 3.3856 4.2222 H 1 FUVX 0.0600 20 H9 8.2022 1.2803 3.9403 H 1 FUVX 0.4000 21 H10 7.0843 -0.3499 3.2279 H 1 FUVX 0.4000 @BOND 1 1 5 1 2 1 4 1 3 2 21 1 4 2 3 1 5 3 20 1 6 3 11 2 7 4 14 1 8 4 13 1 9 4 12 1 10 5 10 2 11 5 6 1 12 6 15 1 13 6 7 2 14 7 16 1 15 7 8 1 16 8 11 1 17 8 9 2 18 9 17 1 19 9 10 1 20 10 18 1 21 11 19 1 @SUBSTRUCTURE 1 FUVX 1 @COMMENT COMMENT Z-4-METHOXYBENZALDOXIME HYDROCHLORIDE (AT 105 DEG.K) @MOLECULE FUWMOZ 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 5.3754 3.1226 -2.7612 O.3 1 UNCH -0.4300 2 C1 4.9159 2.1001 -1.9779 C.2 1 UNCH 0.9563 3 O2 5.5467 1.0856 -1.7326 O.2 1 UNCH -0.5700 4 N1 3.6379 2.4011 -1.5062 N.3 1 UNCH -0.7300 5 C2 3.3472 3.8082 -1.7377 C.3 1 UNCH 0.3557 6 C3 4.3197 4.0930 -2.8739 C.3 1 UNCH 0.2800 7 S1 3.0054 1.6941 -0.1539 S.1 1 UNCH 1.5760 8 O3 1.6189 2.0926 -0.0591 O.2 1 UNCH -0.6500 9 O4 3.9153 1.9611 0.9361 O.2 1 UNCH -0.6500 10 N2 3.1074 0.0558 -0.5097 N.3 1 UNCH -0.7570 11 C4 2.3706 -0.4537 -1.6236 C.2 1 UNCH 0.1990 12 C5 3.0662 -1.0152 -2.6972 C.2 1 UNCH -0.1500 13 C6 2.3696 -1.5193 -3.7974 C.2 1 UNCH -0.1500 14 C7 0.9766 -1.4714 -3.8222 C.2 1 UNCH -0.1500 15 C8 0.2800 -0.9255 -2.7451 C.2 1 UNCH -0.1500 16 C9 0.9763 -0.4211 -1.6447 C.2 1 UNCH -0.1500 17 H1 4.1520 -1.0652 -2.6918 H 1 UNCH 0.1500 18 H2 2.9140 -1.9533 -4.6323 H 1 UNCH 0.1500 19 H3 0.4331 -1.8671 -4.6766 H 1 UNCH 0.1500 20 H4 -0.8067 -0.8969 -2.7561 H 1 UNCH 0.1500 21 H5 0.4181 -0.0162 -0.8044 H 1 UNCH 0.1500 22 H6 4.0888 -0.2308 -0.4757 H 1 UNCH 0.4200 23 H7 2.3124 3.9964 -2.0319 H 1 UNCH 0.0000 24 H8 3.6056 4.4067 -0.8578 H 1 UNCH 0.0000 25 H9 3.8471 3.9666 -3.8541 H 1 UNCH 0.0000 26 H10 4.7362 5.1026 -2.8111 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 2 4 2 4 am 5 4 5 1 6 4 7 1 7 5 6 1 8 5 23 1 9 5 24 1 10 6 25 1 11 6 26 1 12 7 8 2 13 7 9 2 14 7 10 1 15 10 11 1 16 10 22 1 17 11 12 2 18 11 16 1 19 12 13 1 20 12 17 1 21 13 14 2 22 13 18 1 23 14 15 1 24 14 19 1 25 15 16 2 26 15 20 1 27 16 21 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-OXO-3-OXAZOLIDINESULFONANILIDE N-(N'-PHENYLSULFAMOYL)OXAZ @MOLECULE FUWTUM 20 22 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -2.4978 -1.9535 10.7595 S.3 1 UNCH -0.6773 2 S2 -3.8477 0.3909 8.5971 S.3 1 UNCH -0.3420 3 S3 -1.1583 -1.2452 7.6453 S.3 1 UNCH -0.3420 4 P1 -2.1645 -0.6026 9.3792 P 1 UNCH 1.1733 5 P2 -2.8341 1.7577 7.3748 P 1 UNCH -0.0729 6 P3 -0.9669 0.6218 6.7140 P 1 UNCH -0.0729 7 C1 -1.1065 0.7350 10.0694 C.3 1 UNCH 0.0000 8 C2 -1.9095 2.7224 8.6488 C.3 1 UNCH 0.1669 9 C3 0.1091 1.4944 7.9344 C.3 1 UNCH 0.1669 10 C4 -0.7015 1.9261 9.1663 C.3 1 UNCH 0.0000 11 C5 0.1743 2.8702 10.0183 C.3 1 UNCH 0.0000 12 H1 -0.1970 0.2449 10.4416 H 1 UNCH 0.0000 13 H2 -1.6360 1.1204 10.9509 H 1 UNCH 0.0000 14 H3 -2.5723 3.0237 9.4683 H 1 UNCH 0.0000 15 H4 -1.5708 3.6496 8.1686 H 1 UNCH 0.0000 16 H5 0.5219 2.3766 7.4280 H 1 UNCH 0.0000 17 H6 0.9659 0.8713 8.2161 H 1 UNCH 0.0000 18 H7 1.0730 2.3570 10.3788 H 1 UNCH 0.0000 19 H8 -0.3759 3.2384 10.8916 H 1 UNCH 0.0000 20 H9 0.5014 3.7431 9.4418 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 2 4 1 3 2 5 1 4 3 4 1 5 3 6 1 6 4 7 1 7 5 6 1 8 5 8 1 9 6 9 1 10 7 10 1 11 7 12 1 12 7 13 1 13 8 10 1 14 8 14 1 15 8 15 1 16 9 10 1 17 9 16 1 18 9 17 1 19 10 11 1 20 11 18 1 21 11 19 1 22 11 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-METHYL-2,8-DITHIA-1,3,7-TRIPHOSPHATRICYCLO(3.3.1.0-3,7-)N @MOLECULE FUXXAX 27 26 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -1.7094 -2.2964 8.3982 S.3 1 UNCH -0.4780 2 P1 -2.4184 -0.7231 9.5475 P 1 UNCH 1.3480 3 O1 -2.9659 0.2592 8.5040 O.2 1 UNCH -1.0333 4 O2 -1.1709 0.0117 10.0472 O.3 1 UNCH -1.0333 5 O3 -3.3853 -1.1646 10.5874 O.3 1 UNCH -1.0333 6 C1 -0.1328 -1.6993 7.7208 C.3 1 UNCH 0.2300 7 C2 -0.1971 -0.3716 6.9441 C.3 1 UNCH 0.5030 8 N1 -0.6990 0.7333 7.7829 N.3 1 UNCH -0.9060 9 C3 -0.4301 2.1389 7.5120 C.3 1 UNCH 0.5030 10 C4 -0.5471 2.9944 8.7808 C.3 1 UNCH 0.0000 11 C5 -1.9487 3.2616 9.3392 C.3 1 UNCH 0.5030 12 N2 -2.5315 2.1142 10.0092 N.3 1 UNCH -0.8530 13 H1 -0.5288 0.4802 8.8005 H 1 UNCH 0.4500 14 H2 -1.7504 0.5921 7.8137 H 1 UNCH 0.4500 15 H3 -3.2334 2.2353 10.7423 H 1 UNCH 0.4500 16 H4 -1.8421 1.4022 10.3815 H 1 UNCH 0.4500 17 H5 -3.0136 1.4717 9.3154 H 1 UNCH 0.4500 18 H12 0.2548 -2.4777 7.0553 H 1 UNCH 0.0000 19 H13 0.5774 -1.6075 8.5499 H 1 UNCH 0.0000 20 H14 -0.8475 -0.4406 6.0659 H 1 UNCH 0.0000 21 H15 0.8109 -0.0984 6.6151 H 1 UNCH 0.0000 22 H16 0.5946 2.2040 7.1315 H 1 UNCH 0.0000 23 H17 -1.1191 2.4700 6.7288 H 1 UNCH 0.0000 24 H18 -0.1196 3.9750 8.5325 H 1 UNCH 0.0000 25 H19 0.0952 2.5821 9.5695 H 1 UNCH 0.0000 26 H20 -2.6455 3.5822 8.5588 H 1 UNCH 0.0000 27 H21 -1.8892 4.0519 10.0944 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 2 4 2 4 1 5 2 5 1 6 6 7 1 7 6 18 1 8 6 19 1 9 7 8 1 10 7 20 1 11 7 21 1 12 8 9 1 13 8 13 1 14 8 14 1 15 9 10 1 16 9 22 1 17 9 23 1 18 10 11 1 19 10 24 1 20 10 25 1 21 11 12 1 22 11 26 1 23 11 27 1 24 12 15 1 25 12 16 1 26 12 17 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT S-2-(3-AMINOPROPYLAMINO)ETHYLPHOSPHOROTHIOIC ACID TRIHYDRAT @MOLECULE FUXZED 23 22 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 5.0303 7.6640 1.4069 S.1 1 UNCH 1.3340 2 O1 3.8367 7.6076 0.5774 O.2 1 UNCH -0.6500 3 O2 4.8584 7.7426 2.8492 O.2 1 UNCH -0.6500 4 O3 7.1454 11.0192 1.3962 O.3 1 UNCH -0.3567 5 O4 6.3523 4.2525 -0.1247 O.3 1 UNCH -0.3567 6 N1 6.5914 9.0078 -1.6380 N.1 1 UNCH -0.5571 7 N2 8.3051 6.2411 2.2817 N.1 1 UNCH -0.5571 8 C1 5.9924 9.0055 0.8638 C.2 1 UNCH 0.0480 9 C2 6.3867 9.9318 1.7482 C.2 1 UNCH -0.0733 10 C3 6.0387 6.2902 1.0658 C.2 1 UNCH 0.0480 11 C4 5.6149 5.3644 0.1947 C.2 1 UNCH -0.0733 12 C5 6.3174 9.0423 -0.5111 C.1 1 UNCH 0.4921 13 C6 7.7925 11.6246 2.5153 C.3 1 UNCH 0.2800 14 C7 7.2805 6.2277 1.7376 C.1 1 UNCH 0.4921 15 C8 5.9299 3.6435 -1.3446 C.3 1 UNCH 0.2800 16 H1 6.1209 9.9001 2.7998 H 1 UNCH 0.1500 17 H2 4.6537 5.4162 -0.3064 H 1 UNCH 0.1500 18 H3 8.4146 12.4444 2.1449 H 1 UNCH 0.0000 19 H4 8.4389 10.9033 3.0268 H 1 UNCH 0.0000 20 H5 7.0547 12.0384 3.2108 H 1 UNCH 0.0000 21 H6 6.5975 2.8026 -1.5530 H 1 UNCH 0.0000 22 H7 5.9969 4.3531 -2.1763 H 1 UNCH 0.0000 23 H8 4.9089 3.2584 -1.2509 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 3 2 3 1 8 1 4 1 10 1 5 4 9 1 6 4 13 1 7 5 11 1 8 5 15 1 9 6 12 3 10 7 14 3 11 8 9 2 12 8 12 1 13 9 16 1 14 10 11 2 15 10 14 1 16 11 17 1 17 13 18 1 18 13 19 1 19 13 20 1 20 15 21 1 21 15 22 1 22 15 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,2'-BIS(METHOXYMETHYLENE)-2,2'-SULFONYLDIACETONITRILE @MOLECULE GADHEY 35 36 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.9431 4.4733 4.9507 N.3 1 GADH -0.8382 2 N2 3.9823 4.7371 6.6153 N.3 1 GADH -0.8200 3 C1 1.2322 5.4792 5.7054 C.2 1 GADH 0.1000 4 C2 -0.0655 5.8785 5.3357 C.2 1 GADH -0.1500 5 C3 -0.7459 6.8463 6.0642 C.2 1 GADH -0.1500 6 C4 -0.1437 7.4314 7.1725 C.2 1 GADH -0.1500 7 C5 1.1471 7.0618 7.5737 C.2 1 GADH 0.0000 8 C6 1.8678 6.0758 6.8498 C.2 1 GADH 0.0000 9 C7 3.1767 5.7596 7.3277 C.2 1 GADH 0.3640 10 C8 3.7288 6.3862 8.4535 C.2 1 GADH -0.1500 11 C9 2.9961 7.3459 9.1376 C.2 1 GADH -0.1500 12 C10 1.7173 7.6785 8.6993 C.2 1 GADH -0.1500 13 C11 1.1963 3.1904 4.9926 C.3 1 GADH 0.3691 14 C12 2.1438 4.9387 3.5549 C.3 1 GADH 0.3691 15 C13 5.1854 5.3171 5.9614 C.3 1 GADH 0.5030 16 C14 4.2117 3.5204 7.4390 C.3 1 GADH 0.5030 17 H1 3.3416 4.4478 5.8412 H 1 GADH 0.4500 18 H2 -0.5657 5.4416 4.4749 H 1 GADH 0.1500 19 H3 -1.7492 7.1472 5.7690 H 1 GADH 0.1500 20 H4 -0.7013 8.1877 7.7248 H 1 GADH 0.1500 21 H5 4.7244 6.1409 8.8113 H 1 GADH 0.1500 22 H6 3.4136 7.8397 10.0133 H 1 GADH 0.1500 23 H7 1.1601 8.4356 9.2527 H 1 GADH 0.1500 24 H8 1.8104 2.4064 4.5362 H 1 GADH 0.0000 25 H9 1.0039 2.8896 6.0288 H 1 GADH 0.0000 26 H10 0.2473 3.2357 4.4471 H 1 GADH 0.0000 27 H11 2.6431 5.9143 3.5413 H 1 GADH 0.0000 28 H12 2.7996 4.2317 3.0351 H 1 GADH 0.0000 29 H13 1.2060 5.0047 2.9923 H 1 GADH 0.0000 30 H14 5.6130 4.5493 5.3103 H 1 GADH 0.0000 31 H15 4.8811 6.1782 5.3587 H 1 GADH 0.0000 32 H16 5.9117 5.6073 6.7257 H 1 GADH 0.0000 33 H17 3.2517 3.1715 7.8314 H 1 GADH 0.0000 34 H18 4.6396 2.7533 6.7874 H 1 GADH 0.0000 35 H19 4.9076 3.7545 8.2494 H 1 GADH 0.0000 @BOND 1 1 14 1 2 1 13 1 3 1 3 1 4 2 17 1 5 2 16 1 6 2 15 1 7 2 9 1 8 3 8 1 9 3 4 2 10 4 18 1 11 4 5 1 12 5 19 1 13 5 6 2 14 6 20 1 15 6 7 1 16 7 12 1 17 7 8 2 18 8 9 1 19 9 10 2 20 10 21 1 21 10 11 1 22 11 22 1 23 11 12 2 24 12 23 1 25 13 26 1 26 13 25 1 27 13 24 1 28 14 29 1 29 14 28 1 30 14 27 1 31 15 32 1 32 15 31 1 33 15 30 1 34 16 35 1 35 16 34 1 36 16 33 1 @SUBSTRUCTURE 1 GADH 1 @COMMENT COMMENT 1,8-BIS(DIMETHYLAMINO)NAPHTHALENE 2,4-DINITROIMIDAZOLATE @MOLECULE GAFNUW 31 33 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 5.2450 1.7175 0.2339 C.3 1 GAFN 0.1435 2 C2 4.2080 2.6507 -0.4411 C.3 1 GAFN 0.2800 3 C3 2.8483 1.9410 -0.1489 C.3 1 GAFN 0.0000 4 C4 3.2588 0.7087 0.6843 C.3 1 GAFN 0.1435 5 C5 3.8121 1.1969 2.0021 C.2 1 GAFN -0.1435 6 C6 3.3124 1.1420 3.2869 C.2 1 GAFN -0.0605 7 N1 4.0426 1.6978 4.3320 N.2 1 GAFN 0.5710 8 C7 5.2611 2.3023 4.0235 C.2 1 GAFN 0.2225 9 C8 5.7920 2.3842 2.7258 C.2 1 GAFN -0.1500 10 C9 5.0407 1.8131 1.7282 C.2 1 GAFN -0.1435 11 C10 4.5912 0.3366 0.0082 C.3 1 GAFN 0.0000 12 O1 4.4781 2.6974 -1.8502 O.3 1 GAFN -0.4300 13 C11 3.7973 3.6589 -2.5345 C.2 1 GAFN 0.6590 14 O2 2.9963 4.4414 -2.0449 O.2 1 GAFN -0.5700 15 C12 4.1673 3.6164 -3.9850 C.3 1 GAFN 0.0610 16 N2 5.9909 2.8683 5.1143 N.2 1 GAFN 0.9070 17 O3 5.8097 4.0716 5.3431 O.3 1 GAFN -0.5200 18 O4 6.8294 2.1405 5.6627 O.2 1 GAFN -0.5200 19 O5 3.5759 1.6357 5.5099 O.3 1 GAFN -0.7500 20 H1 6.2761 1.7915 -0.1151 H 1 GAFN 0.0000 21 H2 4.2481 3.6610 -0.0133 H 1 GAFN 0.0000 22 H3 2.3522 1.6327 -1.0760 H 1 GAFN 0.0000 23 H4 2.1733 2.5998 0.4086 H 1 GAFN 0.0000 24 H5 2.5235 -0.0934 0.7572 H 1 GAFN 0.0000 25 H6 2.3787 0.6971 3.5923 H 1 GAFN 0.1500 26 H7 6.7411 2.8712 2.5275 H 1 GAFN 0.1500 27 H8 5.1213 -0.4782 0.5189 H 1 GAFN 0.0000 28 H9 4.4785 0.0787 -1.0508 H 1 GAFN 0.0000 29 H10 5.2393 3.7958 -4.0996 H 1 GAFN 0.0000 30 H11 3.8911 2.6480 -4.4094 H 1 GAFN 0.0000 31 H12 3.6242 4.4003 -4.5206 H 1 GAFN 0.0000 @BOND 1 1 20 1 2 1 11 1 3 1 10 1 4 1 2 1 5 2 21 1 6 2 12 1 7 2 3 1 8 3 23 1 9 3 22 1 10 3 4 1 11 4 24 1 12 4 11 1 13 4 5 1 14 5 10 1 15 5 6 2 16 6 25 1 17 6 7 1 18 7 19 1 19 7 8 2 20 8 16 am 21 8 9 1 22 9 26 1 23 9 10 2 24 11 28 1 25 11 27 1 26 12 13 1 27 13 15 1 28 13 14 2 29 15 31 1 30 15 30 1 31 15 29 1 32 16 18 2 33 16 17 1 @SUBSTRUCTURE 1 GAFN 1 @COMMENT COMMENT 3-NITRO-5,6,7,8-TETRAHYDRO-5,8-METHANOISOQUINOLIN-6-(EXO)-O @MOLECULE GAHPIO 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -3.6927 2.2346 6.4690 O.2 1 UNCH -0.5700 2 O2 -3.9315 1.1824 8.4204 O.3 1 UNCH -0.6500 3 O3 -1.8274 4.3594 6.5385 O.3 1 UNCH -0.4355 4 O4 0.7822 2.4429 7.9358 O.2 1 UNCH -0.5700 5 N1 -1.2252 3.2638 7.1962 N.3 1 UNCH -0.3246 6 C1 -3.2785 2.0361 7.6032 C.2 1 UNCH 0.6590 7 C2 -2.0557 2.6724 8.2567 C.3 1 UNCH 0.3611 8 C3 -2.4769 3.6791 9.3354 C.3 1 UNCH 0.0000 9 C4 -1.3019 4.2394 10.1235 C.3 1 UNCH 0.0000 10 C5 0.1483 3.1933 7.1943 C.2 1 UNCH 0.5690 11 C6 0.8488 4.0855 6.2019 C.3 1 UNCH 0.0610 12 H1 0.7729 5.1277 6.5230 H 1 UNCH 0.0000 13 H2 1.9061 3.8094 6.1483 H 1 UNCH 0.0000 14 H3 0.4138 3.9642 5.2060 H 1 UNCH 0.0000 15 H4 -1.6643 4.8864 10.9288 H 1 UNCH 0.0000 16 H5 -0.7123 3.4353 10.5749 H 1 UNCH 0.0000 17 H6 -0.6434 4.8389 9.4879 H 1 UNCH 0.0000 18 H7 -1.4816 1.8567 8.7131 H 1 UNCH 0.0000 19 H8 -3.0384 4.5086 8.8882 H 1 UNCH 0.0000 20 H9 -3.1628 3.1926 10.0401 H 1 UNCH 0.0000 21 H10 -4.6791 0.8479 7.8809 H 1 UNCH 0.5000 22 H11 -2.3712 3.9039 5.8608 H 1 UNCH 0.4000 @BOND 1 1 6 2 2 2 6 1 3 2 21 1 4 3 5 1 5 3 22 1 6 4 10 2 7 5 7 1 8 5 10 am 9 6 7 1 10 7 8 1 11 7 18 1 12 8 9 1 13 8 19 1 14 8 20 1 15 9 15 1 16 9 16 1 17 9 17 1 18 10 11 1 19 11 12 1 20 11 13 1 21 11 14 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT DL-2-(N-ACETYL-N-HYDROXYAMINO)BUTYRIC ACID @MOLECULE GAJTEQ 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.2301 2.5956 1.2309 S.1 1 GAJT 1.8200 2 O1 0.8031 2.5712 1.5211 O.3 1 GAJT -0.8167 3 O2 2.6199 2.1710 -0.1066 O.2 1 GAJT -0.8167 4 O3 3.1142 2.1971 2.3157 O.2 1 GAJT -0.8167 5 N1 2.5684 4.3894 1.1675 N.2 1 GAJT -0.0920 6 C1 1.8385 5.2152 1.9331 C.2 1 GAJT 0.2110 7 C2 2.0887 6.5840 1.9171 C.2 1 GAJT -0.1500 8 C3 3.1064 7.0772 1.1071 C.2 1 GAJT -0.1500 9 C4 3.8549 6.1949 0.3348 C.2 1 GAJT -0.1500 10 C5 3.5647 4.8349 0.3866 C.2 1 GAJT 0.2110 11 H1 1.0662 4.7648 2.5483 H 1 GAJT 0.1500 12 H2 1.4957 7.2543 2.5335 H 1 GAJT 0.1500 13 H3 3.3184 8.1445 1.0813 H 1 GAJT 0.1500 14 H4 4.6588 6.5575 -0.3003 H 1 GAJT 0.1500 15 H5 4.1151 4.0931 -0.1832 H 1 GAJT 0.1500 @BOND 1 1 5 1 2 1 4 2 3 1 3 2 4 1 2 1 5 5 10 2 6 5 6 1 7 6 11 1 8 6 7 2 9 7 12 1 10 7 8 1 11 8 13 1 12 8 9 2 13 9 14 1 14 9 10 1 15 10 15 1 @SUBSTRUCTURE 1 GAJT 1 @COMMENT COMMENT PYRIDINE-1-SULFONATE @MOLECULE GAKGOO 28 30 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 1.6337 2.1553 5.4825 O.3 1 UNCH -0.2267 2 C2 2.7886 2.8613 5.7673 C.2 1 UNCH 0.7056 3 O2 3.8119 2.7976 5.1008 O.2 1 UNCH -0.5700 4 C3 2.6555 3.7113 6.9737 C.2 1 UNCH -0.1238 5 C31 3.7417 4.5659 7.4842 C.3 1 UNCH 0.1382 6 C32 1.4221 3.4813 7.3780 C.2 1 UNCH 0.1000 7 N4 0.4928 3.7981 8.3289 N.3 1 UNCH -0.5691 8 C5 0.5488 4.8395 9.3371 C.3 1 UNCH 0.3691 9 C6 -0.4613 4.5246 10.4470 C.3 1 UNCH 0.0000 10 C7 -1.8638 4.2179 9.8961 C.3 1 UNCH 0.1382 11 C8 -1.8403 3.3097 8.6975 C.2 1 UNCH -0.2882 12 C81 -0.7056 3.1441 8.0095 C.2 1 UNCH 0.1000 13 C9 -0.4622 2.3295 6.8162 C.2 1 UNCH -0.1382 14 C91 -1.4577 1.4609 6.1479 C.3 1 UNCH 0.1382 15 C92 0.8160 2.5643 6.4796 C.2 1 UNCH 0.0767 16 H311 3.4332 5.1311 8.3678 H 1 UNCH 0.0000 17 H312 4.0541 5.2860 6.7213 H 1 UNCH 0.0000 18 H313 4.6098 3.9592 7.7605 H 1 UNCH 0.0000 19 H51 1.5510 4.9063 9.7735 H 1 UNCH 0.0000 20 H52 0.3153 5.8087 8.8804 H 1 UNCH 0.0000 21 H61 -0.1070 3.6500 11.0094 H 1 UNCH 0.0000 22 H62 -0.5125 5.3575 11.1571 H 1 UNCH 0.0000 23 H71 -2.3658 5.1516 9.6163 H 1 UNCH 0.0000 24 H72 -2.4614 3.7548 10.6895 H 1 UNCH 0.0000 25 H8 -2.7593 2.8149 8.4041 H 1 UNCH 0.1500 26 H911 -1.0284 0.9614 5.2732 H 1 UNCH 0.0000 27 H912 -2.3175 2.0472 5.8082 H 1 UNCH 0.0000 28 H913 -1.8151 0.6851 6.8326 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 15 1 3 2 3 2 4 2 4 1 5 4 5 1 6 4 6 2 7 5 16 1 8 5 17 1 9 5 18 1 10 6 7 1 11 6 15 1 12 7 8 1 13 7 12 1 14 8 9 1 15 8 19 1 16 8 20 1 17 9 10 1 18 9 21 1 19 9 22 1 20 10 11 1 21 10 23 1 22 10 24 1 23 11 12 2 24 11 25 1 25 12 13 1 26 13 14 1 27 13 15 2 28 14 26 1 29 14 27 1 30 14 28 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3,9-DIMETHYL-2,5,6,7-TETRAHYDROFURO(2,3-B)INDOLIZIN-2-ONE @MOLECULE GAKNEL 15 16 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 2.1110 0.3329 6.5730 CL 1 GAKN -0.1770 2 O11 -2.3756 0.6054 6.5842 O.3 1 GAKN 0.2418 3 O21 -2.7461 4.5815 8.3392 O.3 1 GAKN -0.5200 4 O31 -1.6470 4.4591 10.2409 O.2 1 GAKN -0.5200 5 N11 -2.5557 1.7276 7.3704 N.2 1 GAKN -0.4097 6 N21 -1.0374 0.3041 6.4190 N.2 1 GAKN -0.4097 7 N31 -1.8405 4.1458 9.0587 N.2 1 GAKN 0.9070 8 C11 -1.3300 2.1582 7.6951 C.2 1 GAKN 0.2888 9 C21 -0.8876 3.2467 8.4692 C.2 1 GAKN 0.1330 10 C31 0.5007 3.4091 8.6620 C.2 1 GAKN -0.1500 11 C41 1.4339 2.5187 8.0796 C.2 1 GAKN -0.1500 12 C51 1.0284 1.4289 7.2901 C.2 1 GAKN 0.1770 13 C61 -0.3581 1.2393 7.0965 C.2 1 GAKN 0.2888 14 H31 0.8707 4.2366 9.2693 H 1 GAKN 0.1500 15 H41 2.4980 2.6835 8.2512 H 1 GAKN 0.1500 @BOND 1 1 12 1 2 2 5 1 3 2 6 1 4 3 7 1 5 4 7 2 6 5 8 2 7 6 13 2 8 7 9 1 9 8 9 1 10 8 13 1 11 9 10 2 12 10 11 1 13 10 14 1 14 11 12 2 15 11 15 1 16 12 13 1 @SUBSTRUCTURE 1 GAKN 1 @COMMENT COMMENT 4-CHLORO-7-NITRO-2,1,3-BENZOXADIAZOLE @MOLECULE GAKNIP 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.6852 0.3735 7.5190 S.2 1 UNCH 0.2505 2 S2 6.6887 -1.7637 6.6839 S.2 1 UNCH 0.2505 3 O1 4.1630 0.9832 8.7885 O.2 1 UNCH -0.5000 4 O2 5.7260 -2.0374 5.5659 O.2 1 UNCH -0.5000 5 C1 5.7493 -0.9863 7.9774 C.2 1 UNCH 0.1120 6 C2 7.6581 -0.3014 6.2037 C.3 1 UNCH 0.1935 7 C3 6.7843 0.8648 5.7572 C.3 1 UNCH 0.0000 8 C4 5.9921 1.4762 6.9028 C.3 1 UNCH 0.1935 9 C5 5.7856 -1.4272 9.2451 C.2 1 UNCH -0.2882 10 C6 6.5775 -2.5615 9.8139 C.3 1 UNCH 0.1382 11 H21 8.3044 -0.0224 7.0427 H 1 UNCH 0.0000 12 H22 8.3038 -0.6146 5.3768 H 1 UNCH 0.0000 13 H31 6.1120 0.5588 4.9464 H 1 UNCH 0.0000 14 H32 7.4403 1.6412 5.3448 H 1 UNCH 0.0000 15 H41 5.4941 2.3896 6.5617 H 1 UNCH 0.0000 16 H42 6.6464 1.7467 7.7389 H 1 UNCH 0.0000 17 H51 5.1610 -0.9231 9.9839 H 1 UNCH 0.1500 18 H61 7.2134 -3.0666 9.0835 H 1 UNCH 0.0000 19 H62 7.2221 -2.1913 10.6173 H 1 UNCH 0.0000 20 H63 5.8981 -3.3066 10.2398 H 1 UNCH 0.0000 @BOND 1 1 3 2 2 1 5 1 3 1 8 1 4 2 4 2 5 2 5 1 6 2 6 1 7 5 9 2 8 6 7 1 9 6 11 1 10 6 12 1 11 7 8 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 10 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-ETHYLIDENE-1,3-DITHIANE 1,3-DIOXIDE @MOLECULE GAKPEN 20 21 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 7.7610 6.5939 -3.1493 S.1 1 UNCH 1.3260 2 C2 8.8629 7.9439 -3.0129 C.2 1 UNCH -0.1552 3 C3 8.2187 9.1238 -3.0711 C.2 1 UNCH -0.1784 4 C31 6.7758 8.9719 -3.2321 C.2 1 UNCH 0.0284 5 C4 5.8219 9.9719 -3.3265 C.2 1 UNCH -0.1500 6 C5 4.4774 9.6055 -3.4790 C.2 1 UNCH -0.1500 7 C6 4.0966 8.2524 -3.5358 C.2 1 UNCH -0.1500 8 C7 5.0540 7.2437 -3.4411 C.2 1 UNCH -0.1500 9 C71 6.3701 7.6404 -3.2915 C.2 1 UNCH -0.0090 10 C21 10.3133 7.6903 -2.8555 C.3 1 UNCH 0.1382 11 O1 7.9458 5.9184 -4.4164 O.2 1 UNCH -0.6500 12 O2 7.6665 5.8907 -1.8873 O.2 1 UNCH -0.6500 13 H3 8.6901 10.0943 -3.0084 H 1 UNCH 0.1500 14 H4 6.0989 11.0211 -3.2844 H 1 UNCH 0.1500 15 H5 3.7149 10.3786 -3.5547 H 1 UNCH 0.1500 16 H6 3.0465 7.9933 -3.6546 H 1 UNCH 0.1500 17 H7 4.7812 6.1945 -3.4827 H 1 UNCH 0.1500 18 H211 10.8773 8.6258 -2.7830 H 1 UNCH 0.0000 19 H212 10.7004 7.1300 -3.7122 H 1 UNCH 0.0000 20 H213 10.5055 7.1107 -1.9473 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 9 1 3 1 11 2 4 1 12 2 5 2 3 2 6 2 10 1 7 3 4 1 8 3 13 1 9 4 5 2 10 4 9 1 11 5 6 1 12 5 14 1 13 6 7 2 14 6 15 1 15 7 8 1 16 7 16 1 17 8 9 2 18 8 17 1 19 10 18 1 20 10 19 1 21 10 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-METHYLBENZO(B)THIOPHENE 1,1-DIOXIDE @MOLECULE GAKTAN 15 17 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 5.4101 2.4722 3.9520 S.3 1 UNCH -0.1380 2 S2 7.1327 -0.2631 0.9597 S.3 1 UNCH -0.0800 3 S3 2.1477 -0.2735 5.0567 S.3 1 UNCH -0.0800 4 C1 4.0627 1.2182 4.3391 C.2 1 UNCH 0.0940 5 C2 4.1594 0.0135 3.5661 C.2 1 UNCH -0.0130 6 C3 5.2800 0.0158 2.6451 C.2 1 UNCH -0.0130 7 C4 6.0541 1.2224 2.7025 C.2 1 UNCH 0.0940 8 C5 7.1034 1.2219 1.8386 C.2 1 UNCH -0.1220 9 C6 5.7317 -0.8951 1.7490 C.2 1 UNCH -0.1100 10 C7 3.1950 -0.9004 3.8338 C.2 1 UNCH -0.1100 11 C8 3.0119 1.2133 5.2012 C.2 1 UNCH -0.1220 12 H5 7.8335 2.0047 1.6883 H 1 UNCH 0.1500 13 H6 5.3488 -1.8747 1.5002 H 1 UNCH 0.1500 14 H7 3.0276 -1.8795 3.4080 H 1 UNCH 0.1500 15 H8 2.7210 1.9940 5.8900 H 1 UNCH 0.1500 @BOND 1 1 4 1 2 1 7 1 3 2 8 1 4 2 9 1 5 3 10 1 6 3 11 1 7 4 5 1 8 4 11 2 9 5 6 1 10 5 10 2 11 6 7 1 12 6 9 2 13 7 8 2 14 8 12 1 15 9 13 1 16 10 14 1 17 11 15 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT DITHIENO(3,4-B.3',4'-D)THIOPHENE @MOLECULE GANHUY 9 9 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 1.7927 1.4765 8.0963 O.2 1 UNCH -0.5700 2 O2 -1.2630 0.8437 7.5970 O.2 1 UNCH -0.5700 3 O4 1.4278 4.3481 6.5521 O.3 1 UNCH -0.5270 4 C1 0.8910 2.0654 7.5583 C.2 1 UNCH 0.6410 5 C2 -0.5509 1.7732 7.3194 C.2 1 UNCH 0.6410 6 C3 -0.6340 3.0665 6.6457 C.2 1 UNCH -0.2210 7 C4 0.6804 3.3534 6.8531 C.2 1 UNCH 0.0060 8 H3 -1.4273 3.6225 6.1532 H 1 UNCH 0.1500 9 H40 2.3335 4.1792 6.8797 H 1 UNCH 0.4500 @BOND 1 1 4 2 2 2 5 2 3 3 7 1 4 3 9 1 5 4 5 1 6 4 7 1 7 5 6 1 8 6 7 2 9 6 8 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-HYDROXYCYCLOBUTENE-3,4-DIONE (AT 133 DEG.K, GROWTH REGULA @MOLECULE GAPMEP 17 18 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 0.4812 1.4219 7.7517 BR 1 GAPM -0.1100 2 S1 1.4048 2.2869 4.9400 S.1 1 GAPM 1.3260 3 O1 2.4640 3.1956 5.3300 O.2 1 GAPM -0.6500 4 O2 0.1296 2.7418 4.4236 O.2 1 GAPM -0.6500 5 C2 1.1974 1.0135 6.1115 C.2 1 GAPM 0.0930 6 C3 1.6057 -0.1811 5.6581 C.2 1 GAPM -0.1784 7 C31 2.1209 -0.1083 4.2950 C.2 1 GAPM 0.0284 8 C4 2.6224 -1.1415 3.5206 C.2 1 GAPM -0.1500 9 C5 3.0696 -0.8522 2.2240 C.2 1 GAPM -0.1500 10 C6 3.0138 0.4572 1.7123 C.2 1 GAPM -0.1500 11 C7 2.5098 1.4994 2.4886 C.2 1 GAPM -0.1500 12 C71 2.0774 1.1794 3.7624 C.2 1 GAPM -0.0090 13 H3 1.5692 -1.1059 6.2151 H 1 GAPM 0.1500 14 H7 2.4585 2.5157 2.1119 H 1 GAPM 0.1500 15 H6 3.3674 0.6557 0.7024 H 1 GAPM 0.1500 16 H5 3.4669 -1.6520 1.6014 H 1 GAPM 0.1500 17 H4 2.6732 -2.1584 3.8989 H 1 GAPM 0.1500 @BOND 1 1 5 1 2 2 3 2 3 2 4 2 4 2 5 1 5 2 12 1 6 5 6 2 7 6 7 1 8 6 13 1 9 7 8 2 10 7 12 1 11 8 9 1 12 8 17 1 13 9 10 2 14 9 16 1 15 10 11 1 16 10 15 1 17 11 12 2 18 11 14 1 @SUBSTRUCTURE 1 GAPM 1 @COMMENT COMMENT 2-BROMOBENZO(B)THIOPHENE 1,1-DIOXIDE @MOLECULE GAVKOD 13 13 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 5.1065 3.1347 0.4158 O.3 1 GAVK -0.1171 2 O2 4.3225 1.1958 1.3719 O.3 1 GAVK -0.6330 3 N1 6.2967 3.8653 0.4277 N.2 1 GAVK -0.4097 4 N2 5.2974 1.9730 1.2354 N.2 1 GAVK 0.9530 5 N3 7.0607 1.0824 2.5647 N.3 1 GAVK -0.8830 6 C1 7.1469 3.1923 1.2132 C.2 1 GAVK 0.1078 7 C2 6.5503 2.0258 1.7291 C.2 1 GAVK 0.0010 8 C3 8.5165 3.7062 1.4412 C.3 1 GAVK 0.1810 9 H1 6.4517 0.3595 2.9522 H 1 GAVK 0.4000 10 H2 7.9248 1.2126 3.0843 H 1 GAVK 0.4000 11 H31 8.6604 3.9498 2.4987 H 1 GAVK 0.0000 12 H32 8.7125 4.6108 0.8561 H 1 GAVK 0.0000 13 H33 9.2593 2.9540 1.1567 H 1 GAVK 0.0000 @BOND 1 1 4 1 2 1 3 1 3 2 4 1 4 3 6 2 5 4 7 2 6 5 10 1 7 5 9 1 8 5 7 am 9 6 8 1 10 6 7 1 11 8 13 1 12 8 12 1 13 8 11 1 @SUBSTRUCTURE 1 GAVK 1 @COMMENT COMMENT 3-AMINO-4-METHYLFURAZAN N-OXIDE @MOLECULE GAVMEV 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.7087 -1.4086 1.0220 C.2 1 UNCH -0.0130 2 S2 1.8626 0.0214 0.5600 S.3 1 UNCH -0.0800 3 C3 2.8951 0.9582 1.5620 C.2 1 UNCH 0.1981 4 N4 3.8235 0.2884 2.2089 N.2 1 UNCH -0.5653 5 C5 3.7169 -1.0424 1.8965 C.2 1 UNCH 0.2892 6 O6 4.5637 -1.9272 2.4423 O.3 1 UNCH -0.5120 7 C7 2.7050 2.4314 1.6516 C.3 1 UNCH 0.1800 8 C8 2.3345 -2.7182 0.4730 C.2 1 UNCH 0.0530 9 C9 0.9911 -3.1086 0.3525 C.2 1 UNCH -0.1500 10 C10 0.6519 -4.3590 -0.1731 C.2 1 UNCH -0.1500 11 C11 1.6508 -5.2382 -0.5834 C.2 1 UNCH -0.1500 12 C12 2.9885 -4.8700 -0.4661 C.2 1 UNCH -0.1500 13 C13 3.3269 -3.6199 0.0597 C.2 1 UNCH -0.1500 14 H6 5.1429 -1.4079 3.0258 H 1 UNCH 0.4500 15 H72 2.8285 2.9004 0.6703 H 1 UNCH 0.0000 16 H9 0.1905 -2.4486 0.6780 H 1 UNCH 0.1500 17 H11 1.3874 -6.2108 -0.9906 H 1 UNCH 0.1500 18 H13 4.3789 -3.3538 0.1415 H 1 UNCH 0.1500 19 H71 3.4427 2.8714 2.3303 H 1 UNCH 0.0000 20 H73 1.7086 2.6728 2.0352 H 1 UNCH 0.0000 21 H10 -0.3931 -4.6457 -0.2575 H 1 UNCH 0.1500 22 H12 3.7719 -5.5542 -0.7813 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 5 2 3 1 8 1 4 2 3 1 5 3 4 2 6 3 7 1 7 4 5 1 8 5 6 1 9 6 14 1 10 7 15 1 11 7 19 1 12 7 20 1 13 8 9 2 14 8 13 1 15 9 10 1 16 9 16 1 17 10 11 2 18 10 21 1 19 11 12 1 20 11 17 1 21 12 13 2 22 12 22 1 23 13 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-METHYL-5-PHENYL-THIAZOLIN-4-ONE @MOLECULE GAWWOQ 31 32 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 3.4941 0.9322 -0.0010 P 1 UNCH 1.5103 2 O1 2.1593 1.7625 0.3231 O.3 1 UNCH -0.4212 3 O2 3.6008 0.5127 -1.4354 O.3 1 UNCH -0.7000 4 O3 4.6122 2.0571 0.3421 O.3 1 UNCH -0.5512 5 N1 3.7330 -0.2090 1.1577 N.3 1 UNCH -0.8079 6 O4 0.6507 0.1564 -0.2596 O.2 1 UNCH -0.5700 7 C1 3.8911 0.2545 2.5298 C.3 1 UNCH 0.2700 8 C2 4.9942 1.3096 2.6096 C.3 1 UNCH 0.0000 9 C3 4.7134 2.4864 1.6876 C.3 1 UNCH 0.2800 10 C4 0.9289 1.2860 0.1022 C.2 1 UNCH 0.6338 11 C5 -0.0918 2.3231 0.4083 C.2 1 UNCH 0.0862 12 C6 -1.4411 1.9434 0.4039 C.2 1 UNCH -0.1500 13 C7 -2.4372 2.8796 0.6879 C.2 1 UNCH -0.1500 14 C8 -2.0918 4.1994 0.9746 C.2 1 UNCH -0.1500 15 C9 -0.7523 4.5871 0.9757 C.2 1 UNCH -0.1500 16 C10 0.2480 3.6537 0.6926 C.2 1 UNCH -0.1500 17 C11 2.9249 -1.4174 1.1011 C.3 1 UNCH 0.2700 18 H11 2.9481 0.6725 2.9024 H 1 UNCH 0.0000 19 H12 4.1690 -0.5750 3.1912 H 1 UNCH 0.0000 20 H21 5.9492 0.8481 2.3278 H 1 UNCH 0.0000 21 H22 5.0912 1.6635 3.6419 H 1 UNCH 0.0000 22 H31 5.5329 3.2093 1.7482 H 1 UNCH 0.0000 23 H32 3.7936 3.0064 1.9758 H 1 UNCH 0.0000 24 H111 2.8467 -1.7820 0.0718 H 1 UNCH 0.0000 25 H112 1.9148 -1.2493 1.4864 H 1 UNCH 0.0000 26 H113 3.3853 -2.2219 1.6850 H 1 UNCH 0.0000 27 H6 -1.7228 0.9166 0.1765 H 1 UNCH 0.1500 28 H7 -3.4823 2.5791 0.6813 H 1 UNCH 0.1500 29 H8 -2.8689 4.9286 1.1920 H 1 UNCH 0.1500 30 H9 -0.4873 5.6195 1.1918 H 1 UNCH 0.1500 31 H10 1.2836 3.9838 0.6884 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 10 1 6 4 9 1 7 5 7 1 8 5 17 1 9 6 10 2 10 7 8 1 11 7 18 1 12 7 19 1 13 8 9 1 14 8 20 1 15 8 21 1 16 9 22 1 17 9 23 1 18 10 11 1 19 11 12 2 20 11 16 1 21 12 13 1 22 12 27 1 23 13 14 2 24 13 28 1 25 14 15 1 26 14 29 1 27 15 16 2 28 15 30 1 29 16 31 1 30 17 24 1 31 17 25 1 32 17 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-BENZOYLOXY-N-METHYL-2-OXO-1,3,2-OXAZAPHOSPHORINANE @MOLECULE GEHBOK 32 33 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4246 2.5895 1.2387 C.3 1 GEHB 0.0280 2 C2 2.5336 3.1825 2.6748 C.3 1 GEHB 0.0000 3 C3 1.5093 2.0980 3.1176 C.3 1 GEHB 0.4010 4 C4 0.9895 2.1204 1.6526 C.3 1 GEHB 0.0000 5 C5 3.4296 1.4976 0.9960 C.2 1 GEHB 0.8710 6 O6 3.0015 0.3025 1.1867 O.2 1 GEHB -0.9000 7 O7 4.6538 1.7854 0.8749 O.3 1 GEHB -0.9000 8 N8 2.1437 0.7784 3.4702 N.3 1 GEHB -0.8220 9 C9 0.4845 2.4683 4.1933 C.2 1 GEHB 0.8710 10 O10 0.0050 3.6365 4.2219 O.2 1 GEHB -0.9000 11 O11 0.2238 1.5068 4.9916 O.3 1 GEHB -0.9000 12 S12 2.5777 3.6584 -0.1509 S.1 1 GEHB 1.2100 13 O13 3.6155 4.6564 0.0647 O.2 1 GEHB -0.6500 14 O14 2.5482 2.9095 -1.3991 O.2 1 GEHB -0.6500 15 C15 1.0750 4.6564 -0.2346 C.2 1 GEHB -0.0090 16 C16 0.9670 5.8031 0.5568 C.2 1 GEHB -0.1500 17 C17 -0.1969 6.5688 0.4961 C.2 1 GEHB -0.1500 18 C18 -1.2343 6.1993 -0.3623 C.2 1 GEHB -0.1500 19 C19 -1.1110 5.0660 -1.1681 C.2 1 GEHB -0.1500 20 C20 0.0473 4.2913 -1.1107 C.2 1 GEHB -0.1500 21 H21 2.1775 4.2139 2.7715 H 1 GEHB 0.0000 22 H22 3.5192 3.1275 3.1488 H 1 GEHB 0.0000 23 H23 0.6402 1.1677 1.2418 H 1 GEHB 0.0000 24 H24 0.1846 2.8468 1.4966 H 1 GEHB 0.0000 25 H25 2.9875 0.8922 4.0298 H 1 GEHB 0.4500 26 H26 1.4461 0.2828 4.0562 H 1 GEHB 0.4500 27 H27 2.3963 0.2169 2.6184 H 1 GEHB 0.4500 28 H28 1.7739 6.1009 1.2219 H 1 GEHB 0.1500 29 H29 -0.2966 7.4506 1.1238 H 1 GEHB 0.1500 30 H30 -2.1413 6.7967 -0.4012 H 1 GEHB 0.1500 31 H31 -1.9186 4.7847 -1.8385 H 1 GEHB 0.1500 32 H32 0.1396 3.4111 -1.7424 H 1 GEHB 0.1500 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 12 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 8 1 10 3 9 1 11 4 23 1 12 4 24 1 13 5 6 2 14 5 7 1 15 8 25 1 16 8 26 1 17 8 27 1 18 9 10 2 19 9 11 1 20 12 13 2 21 12 14 2 22 12 15 1 23 15 16 2 24 15 20 1 25 16 17 1 26 16 28 1 27 17 18 2 28 17 29 1 29 18 19 1 30 18 30 1 31 19 20 2 32 19 31 1 33 20 32 1 @SUBSTRUCTURE 1 GEHB 1 @COMMENT COMMENT TRANS-2,4-METHANOGLUTAMIC ACID-2-PHENYLSULFONE DIHYDRATE (T @MOLECULE GEHPUE 21 20 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.1431 7.1405 11.9129 S.3 1 UNCH 0.0080 2 S2 0.8998 8.7309 11.5236 S.3 1 UNCH 0.0000 3 S3 1.3702 9.3603 9.6248 S.3 1 UNCH 0.0080 4 O1 1.5079 5.8019 9.2175 O.2 1 UNCH -0.5700 5 O2 -0.1086 3.4487 11.1995 O.2 1 UNCH -0.5700 6 O3 -1.1420 9.6580 7.8674 O.2 1 UNCH -0.5700 7 O4 -0.8202 6.2197 7.4187 O.2 1 UNCH -0.5700 8 N1 1.2249 5.7768 11.5338 N.3 1 UNCH -0.4380 9 N2 -0.4180 3.8337 8.9620 N.3 1 UNCH -0.8000 10 N3 0.5782 8.2646 8.6186 N.3 1 UNCH -0.4380 11 N4 -2.1366 7.6931 6.2711 N.3 1 UNCH -0.8000 12 C1 1.0573 5.3183 10.2481 C.2 1 UNCH 0.6300 13 C2 0.1318 4.0891 10.1866 C.2 1 UNCH 0.6300 14 C3 -0.5725 8.5762 7.9376 C.2 1 UNCH 0.6300 15 C4 -1.1746 7.3667 7.1879 C.2 1 UNCH 0.6300 16 H1 0.8058 5.2285 12.2810 H 1 UNCH 0.3700 17 H2 -0.3531 4.5411 8.2263 H 1 UNCH 0.3700 18 H3 -1.1459 3.1383 8.8889 H 1 UNCH 0.3700 19 H4 0.9305 7.3045 8.5769 H 1 UNCH 0.3700 20 H5 -2.4514 8.6563 6.2046 H 1 UNCH 0.3700 21 H6 -2.6404 6.9656 5.7855 H 1 UNCH 0.3700 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 10 1 5 4 12 2 6 5 13 2 7 6 14 2 8 7 15 2 9 8 12 am 10 8 16 1 11 9 13 am 12 9 17 1 13 9 18 1 14 10 14 am 15 10 19 1 16 11 15 am 17 11 20 1 18 11 21 1 19 12 13 1 20 14 15 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT BIS(OXAMIDO)TRISULFANE @MOLECULE GEHXEW 38 40 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 3.4972 0.4406 9.0499 CL 1 UNCH -0.0400 2 N3 3.0146 -0.4659 10.4345 N.3 1 UNCH -0.3791 3 C4 3.1891 0.0941 11.6733 C.2 1 UNCH 0.6500 4 O1 4.2681 0.8941 11.8399 O.3 1 UNCH -0.4300 5 N1 2.3389 -0.1686 12.6280 N.2 1 UNCH -0.6960 6 C7 1.3751 -1.1176 11.9656 C.3 1 UNCH 0.6151 7 C8 4.4139 1.5038 13.1303 C.3 1 UNCH 0.2800 8 C9 5.6511 2.3798 13.0999 C.3 1 UNCH 0.0000 9 C1 1.6591 -0.9921 10.4013 C.3 1 UNCH 0.6151 10 N2 0.5864 -0.0791 9.8685 N.2 1 UNCH -0.6960 11 N4 -0.0324 -0.7528 11.9944 N.3 1 UNCH -0.3791 12 CL2 -0.6059 -0.1083 13.4869 CL 1 UNCH -0.0400 13 O4 -1.4467 0.6335 10.7802 O.3 1 UNCH -0.4300 14 C15 -1.6727 1.3944 9.5851 C.3 1 UNCH 0.2800 15 C16 -3.0029 2.1082 9.7262 C.3 1 UNCH 0.0000 16 C10 -0.2808 -0.0512 10.8434 C.2 1 UNCH 0.6500 17 C11 1.6148 -2.5042 12.5856 C.3 1 UNCH 0.0000 18 C12 1.2866 -3.6664 11.6617 C.3 1 UNCH 0.0000 19 C13 2.0453 -3.5308 10.3511 C.3 1 UNCH 0.0000 20 C14 1.5770 -2.2982 9.5938 C.3 1 UNCH 0.0000 21 H81 3.5332 2.1165 13.3526 H 1 UNCH 0.0000 22 H82 4.5301 0.7271 13.8942 H 1 UNCH 0.0000 23 H91 5.5604 3.1479 12.3247 H 1 UNCH 0.0000 24 H92 6.5383 1.7856 12.8570 H 1 UNCH 0.0000 25 H93 5.8068 2.8689 14.0655 H 1 UNCH 0.0000 26 H111 1.0492 -2.6126 13.5193 H 1 UNCH 0.0000 27 H112 2.6717 -2.6000 12.8715 H 1 UNCH 0.0000 28 H121 1.5655 -4.6072 12.1500 H 1 UNCH 0.0000 29 H122 0.2069 -3.7101 11.4756 H 1 UNCH 0.0000 30 H131 3.1242 -3.4741 10.5381 H 1 UNCH 0.0000 31 H132 1.8736 -4.4211 9.7353 H 1 UNCH 0.0000 32 H141 0.5361 -2.4756 9.2890 H 1 UNCH 0.0000 33 H142 2.1438 -2.2103 8.6588 H 1 UNCH 0.0000 34 H151 -1.7042 0.7223 8.7204 H 1 UNCH 0.0000 35 H152 -0.8709 2.1300 9.4567 H 1 UNCH 0.0000 36 H161 -3.2222 2.7045 8.8361 H 1 UNCH 0.0000 37 H162 -3.8131 1.3873 9.8776 H 1 UNCH 0.0000 38 H163 -2.9957 2.7672 10.6008 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 2 3 am 3 2 9 1 4 3 4 1 5 3 5 2 6 4 7 1 7 5 6 1 8 6 9 1 9 6 11 1 10 6 17 1 11 7 8 1 12 7 21 1 13 7 22 1 14 8 23 1 15 8 24 1 16 8 25 1 17 9 10 1 18 9 20 1 19 10 16 2 20 11 12 1 21 11 16 am 22 13 14 1 23 13 16 1 24 14 15 1 25 14 34 1 26 14 35 1 27 15 36 1 28 15 37 1 29 15 38 1 30 17 18 1 31 17 26 1 32 17 27 1 33 18 19 1 34 18 28 1 35 18 29 1 36 19 20 1 37 19 30 1 38 19 31 1 39 20 32 1 40 20 33 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,5-DIETHOXY-3A,6A-TETRAMETHYLENE-1,4-DICHLORO-1,4-DIHYDRO- @MOLECULE GEJYOJ 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 0.1495 2.3642 2.6035 P 1 GEJY -0.5024 2 F1 1.4214 0.6938 0.9870 F 1 GEJY -0.2220 3 F2 -0.9812 0.5650 4.2519 F 1 GEJY -0.3400 4 F3 -0.8016 -0.1496 2.2161 F 1 GEJY -0.3400 5 F4 0.9500 -0.0667 3.5050 F 1 GEJY -0.3400 6 N1 1.7427 2.8626 0.4089 N.3 1 GEJY -0.7882 7 C1 -0.1747 0.6165 3.1517 C.3 1 GEJY 1.2750 8 C2 1.1456 1.9706 1.2803 C.2 1 GEJY 0.5194 9 C3 1.8127 4.2964 0.6744 C.3 1 GEJY 0.3691 10 C4 2.7178 2.3607 -0.5549 C.3 1 GEJY 0.3691 11 H31 0.8190 4.7132 0.8677 H 1 GEJY 0.0000 12 H32 2.2168 4.8444 -0.1839 H 1 GEJY 0.0000 13 H33 2.4609 4.4955 1.5343 H 1 GEJY 0.0000 14 H41 2.8971 3.0842 -1.3573 H 1 GEJY 0.0000 15 H42 3.6698 2.1525 -0.0559 H 1 GEJY 0.0000 16 H43 2.3622 1.4411 -1.0319 H 1 GEJY 0.0000 @BOND 1 1 8 2 2 1 7 1 3 2 8 1 4 3 7 1 5 4 7 1 6 5 7 1 7 6 10 1 8 6 9 1 9 6 8 1 10 9 13 1 11 9 12 1 12 9 11 1 13 10 16 1 14 10 15 1 15 10 14 1 @SUBSTRUCTURE 1 GEJY 1 @COMMENT COMMENT (Z)-1-DIMETHYLAMINO-1,3,3,3-TETRAFLUORO-2-PHOSPHA-1-PROPENE @MOLECULE GEKXEZ 18 17 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3964 2.3499 1.3617 C.3 1 GEKX 0.2700 2 C2 -1.6992 1.5594 1.1518 C.3 1 GEKX 0.0000 3 C3 0.7815 1.6301 0.6828 C.3 1 GEKX 0.0000 4 C4 -0.5617 3.7351 0.7062 C.3 1 GEKX 0.0000 5 N1 -0.1286 2.6054 2.7954 N.3 1 GEKX -0.6300 6 N2 -0.0519 1.4139 3.6001 N.3 1 GEKX -0.7200 7 H1 0.7199 3.1736 2.8928 H 1 GEKX 0.3600 8 H2 0.5582 0.6932 3.2106 H 1 GEKX 0.3600 9 H3 -0.9725 0.9874 3.7308 H 1 GEKX 0.3600 10 H21 -1.9465 1.4892 0.0861 H 1 GEKX 0.0000 11 H22 -1.6227 0.5349 1.5324 H 1 GEKX 0.0000 12 H23 -2.5445 2.0441 1.6542 H 1 GEKX 0.0000 13 H31 1.7232 2.1683 0.8418 H 1 GEKX 0.0000 14 H32 0.6234 1.5583 -0.3997 H 1 GEKX 0.0000 15 H33 0.9103 0.6092 1.0577 H 1 GEKX 0.0000 16 H41 -0.7714 3.6423 -0.3659 H 1 GEKX 0.0000 17 H42 -1.3907 4.2944 1.1563 H 1 GEKX 0.0000 18 H43 0.3462 4.3412 0.8112 H 1 GEKX 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 10 1 6 2 11 1 7 2 12 1 8 3 13 1 9 3 14 1 10 3 15 1 11 4 16 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 7 1 16 6 8 1 17 6 9 1 @SUBSTRUCTURE 1 GEKX 1 @COMMENT COMMENT T-BUTYLHYDRAZINE HYDROCHLORIDE @MOLECULE GEMCEG 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.3764 1.3766 5.5410 C.3 1 UNCH 0.0100 2 C2 2.8030 1.3620 4.9641 C.3 1 UNCH 0.0100 3 C3 1.8446 0.2234 4.6754 C.3 1 UNCH -0.2000 4 C4 1.1942 1.1154 6.9525 C.1 1 UNCH 0.4521 5 C5 0.3395 2.3124 4.9720 C.3 1 UNCH 0.0950 6 C6 3.1692 2.2836 3.8278 C.3 1 UNCH 0.0950 7 C7 3.9104 1.0877 5.8542 C.1 1 UNCH 0.4521 8 N1 1.0249 0.9071 8.0802 N.1 1 UNCH -0.5571 9 N2 4.8122 0.8685 6.5488 N.1 1 UNCH -0.5571 10 H1 2.0247 -0.7406 5.1452 H 1 UNCH 0.1000 11 H2 1.4386 0.1260 3.6737 H 1 UNCH 0.1000 12 H3 0.5173 3.3352 5.3215 H 1 UNCH 0.0000 13 H4 0.3369 2.3237 3.8777 H 1 UNCH 0.0000 14 H5 -0.6669 2.0136 5.2873 H 1 UNCH 0.0000 15 H6 4.1065 1.9649 3.3571 H 1 UNCH 0.0000 16 H7 2.4107 2.3026 3.0391 H 1 UNCH 0.0000 17 H8 3.3022 3.3068 4.1954 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 3 1 6 2 6 1 7 2 7 1 8 3 10 1 9 3 11 1 10 4 8 3 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 7 9 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT CIS-1,2-DICYANO-1,2-DIMETHYLCYCLOPROPANE @MOLECULE GEMCOQ 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.9926 5.0093 1.0665 C.3 1 UNCH 0.2530 2 C2 5.1885 5.8313 0.6164 C.3 1 UNCH 0.2530 3 C3 4.9484 4.4664 0.0299 C.3 1 UNCH -0.2000 4 C4 3.9635 4.3592 2.3520 C.1 1 UNCH 0.4521 5 C5 2.0338 6.4141 1.2009 C.3 1 UNCH 0.2800 6 C6 5.8779 7.2177 -1.2421 C.3 1 UNCH 0.2800 7 C7 6.2794 6.0423 1.5329 C.1 1 UNCH 0.4521 8 N1 3.9418 3.8372 3.3880 N.1 1 UNCH -0.5571 9 N2 7.1745 6.2081 2.2520 N.1 1 UNCH -0.5571 10 O1 2.6847 5.3435 0.5229 O.3 1 UNCH -0.4280 11 O2 4.8907 6.9644 -0.2474 O.3 1 UNCH -0.4280 12 H1 4.5877 4.3988 -0.9900 H 1 UNCH 0.1000 13 H2 5.6138 3.6564 0.3085 H 1 UNCH 0.1000 14 H3 2.6908 7.2842 1.2868 H 1 UNCH 0.0000 15 H4 1.7089 6.0906 2.1939 H 1 UNCH 0.0000 16 H5 1.1511 6.6986 0.6221 H 1 UNCH 0.0000 17 H6 5.5084 8.0131 -1.8949 H 1 UNCH 0.0000 18 H7 6.0570 6.3248 -1.8480 H 1 UNCH 0.0000 19 H8 6.8104 7.5534 -0.7797 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 10 1 5 2 3 1 6 2 7 1 7 2 11 1 8 3 12 1 9 3 13 1 10 4 8 3 11 5 10 1 12 5 14 1 13 5 15 1 14 5 16 1 15 6 11 1 16 6 17 1 17 6 18 1 18 6 19 1 19 7 9 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT CIS-1,2-DICYANO-1,2-DIMETHOXYCYCLOPROPANE @MOLECULE GEMDAD 27 27 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.9196 2.6325 4.1977 C.3 1 UNCH 0.2630 2 C2 4.2322 2.8852 4.9970 C.3 1 UNCH 0.2630 3 C3 4.2752 2.4818 3.5364 C.3 1 UNCH -0.2000 4 C4 2.2098 1.3873 4.4716 C.1 1 UNCH 0.4521 5 N1 1.6090 0.4129 4.6679 N.1 1 UNCH -0.5571 6 N2 2.0903 3.8144 3.7491 N.3 1 UNCH -0.6980 7 C5 1.4277 3.5883 2.4626 C.3 1 UNCH 0.2700 8 C6 1.1151 4.2362 4.7584 C.3 1 UNCH 0.2700 9 C7 4.5765 4.2752 5.2776 C.1 1 UNCH 0.4521 10 N3 4.8809 5.3670 5.5311 N.1 1 UNCH -0.5571 11 N4 4.7048 1.8446 5.9868 N.3 1 UNCH -0.6980 12 C8 4.1339 2.0352 7.3230 C.3 1 UNCH 0.2700 13 C9 6.1646 1.7549 6.0638 C.3 1 UNCH 0.2700 14 H1 4.5757 3.2241 2.8041 H 1 UNCH 0.1000 15 H2 4.6210 1.4836 3.2884 H 1 UNCH 0.1000 16 H3 0.9384 4.5061 2.1180 H 1 UNCH 0.0000 17 H4 0.6732 2.7957 2.5154 H 1 UNCH 0.0000 18 H5 2.1589 3.3149 1.6942 H 1 UNCH 0.0000 19 H6 1.6066 4.4269 5.7184 H 1 UNCH 0.0000 20 H7 0.3319 3.4871 4.9195 H 1 UNCH 0.0000 21 H8 0.6363 5.1746 4.4574 H 1 UNCH 0.0000 22 H9 4.4944 2.9517 7.8031 H 1 UNCH 0.0000 23 H10 4.3850 1.1871 7.9695 H 1 UNCH 0.0000 24 H11 3.0408 2.0829 7.2757 H 1 UNCH 0.0000 25 H12 6.4631 0.9127 6.6980 H 1 UNCH 0.0000 26 H13 6.5931 1.5690 5.0730 H 1 UNCH 0.0000 27 H14 6.6181 2.6668 6.4678 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 6 1 5 2 3 1 6 2 9 1 7 2 11 1 8 3 14 1 9 3 15 1 10 4 5 3 11 6 7 1 12 6 8 1 13 7 16 1 14 7 17 1 15 7 18 1 16 8 19 1 17 8 20 1 18 8 21 1 19 9 10 3 20 11 12 1 21 11 13 1 22 12 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT TRANS-1,2-DICYANO-1,2-BIS(DIMETHYLAMINO)-CYCLOPROPANE @MOLECULE GERCUB 19 20 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.2101 2.3125 0.4720 S.1 1 GERC 1.4760 2 C1 0.7905 1.4217 1.9025 C.2 1 GERC 0.7740 3 C2 1.5319 -0.1902 3.2309 C.2 1 GERC 0.3090 4 C3 1.4124 0.9910 3.9869 C.2 1 GERC 0.3090 5 C4 1.7293 1.0460 5.3379 C.2 1 GERC -0.1090 6 C5 2.1788 -0.1561 5.9063 C.2 1 GERC -0.1500 7 C6 2.2988 -1.3414 5.1481 C.2 1 GERC -0.1500 8 C7 1.9755 -1.3851 3.7828 C.2 1 GERC -0.1090 9 N1 1.1383 0.1257 1.9570 N.3 1 GERC -0.7000 10 N2 0.9542 1.9501 3.1269 N.2 1 GERC -0.7000 11 O1 -1.0037 1.5963 0.0831 O.3 1 GERC -0.8167 12 O2 1.3100 2.1933 -0.4839 O.2 1 GERC -0.8167 13 O3 -0.0098 3.6627 0.9961 O.2 1 GERC -0.8167 14 H1 1.6326 1.9618 5.9074 H 1 GERC 0.1500 15 H2 2.4432 -0.1764 6.9641 H 1 GERC 0.1500 16 H3 2.6531 -2.2487 5.6387 H 1 GERC 0.1500 17 H4 2.0631 -2.2872 3.1904 H 1 GERC 0.1500 18 H5 1.0846 -0.4559 1.1256 H 1 GERC 0.4500 19 H6 0.7364 2.9346 3.2748 H 1 GERC 0.4500 @BOND 1 1 13 2 2 1 12 2 3 1 11 1 4 1 2 1 5 2 10 2 6 2 9 am 7 3 9 1 8 3 8 1 9 3 4 2 10 4 10 1 11 4 5 1 12 5 14 1 13 5 6 2 14 6 15 1 15 6 7 1 16 7 16 1 17 7 8 2 18 8 17 1 19 9 18 1 20 10 19 1 @SUBSTRUCTURE 1 GERC 1 @COMMENT COMMENT 2-BENZIMIDAZOLESULFONIC ACID MONOHYDRATE @MOLECULE GESCIQ 35 36 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -0.2158 1.2600 2.7015 S.3 1 GESC -0.0800 2 C1 1.1890 0.5110 3.3165 C.2 1 GESC 0.2240 3 N1 1.3253 -0.7217 2.8548 N.2 1 GESC -0.1810 4 C2 0.2924 -1.1452 2.0173 C.2 1 GESC 0.1520 5 C3 0.3013 -2.5188 1.4511 C.3 1 GESC 0.1810 6 C4 -0.6541 -0.1519 1.8290 C.2 1 GESC -0.1400 7 C5 -1.9272 -0.1842 1.0265 C.3 1 GESC 0.1800 8 C6 -3.1058 -0.7049 1.8500 C.3 1 GESC 0.2800 9 O1 -2.8541 -2.0461 2.2629 O.3 1 GESC -0.6800 10 C7 2.4655 -1.5540 3.2764 C.3 1 GESC 0.6575 11 N2 5.0116 -0.5866 0.6728 N.2 1 GESC -0.6200 12 C8 5.2659 -1.7952 0.1472 C.2 1 GESC 0.4765 13 C9 6.2607 -1.8835 -0.9675 C.3 1 GESC 0.1435 14 N3 4.7158 -2.9373 0.5945 N.2 1 GESC -0.6200 15 C10 3.8561 -2.8526 1.6133 C.2 1 GESC 0.4100 16 N4 3.3404 -4.0721 2.0498 N.3 1 GESC -0.9000 17 C11 3.4904 -1.6547 2.1947 C.2 1 GESC -0.1435 18 C12 4.1294 -0.5431 1.6825 C.2 1 GESC 0.1600 19 H1 1.8741 1.0058 3.9945 H 1 GESC 0.1500 20 H2 -0.6357 -2.7502 0.9364 H 1 GESC 0.0000 21 H3 0.4268 -3.2708 2.2347 H 1 GESC 0.0000 22 H4 1.0998 -2.6236 0.7123 H 1 GESC 0.0000 23 H5 -2.1626 0.8163 0.6445 H 1 GESC 0.0000 24 H6 -1.7774 -0.8289 0.1520 H 1 GESC 0.0000 25 H7 -4.0155 -0.6969 1.2411 H 1 GESC 0.0000 26 H8 -3.2734 -0.0943 2.7432 H 1 GESC 0.0000 27 H9 -3.6878 -2.3832 2.6425 H 1 GESC 0.4000 28 H10 6.2508 -0.9671 -1.5654 H 1 GESC 0.0000 29 H11 6.0264 -2.7252 -1.6263 H 1 GESC 0.0000 30 H12 7.2638 -2.0258 -0.5555 H 1 GESC 0.0000 31 H13 3.7225 -4.7750 1.4085 H 1 GESC 0.4000 32 H14 3.6676 -4.3104 2.9829 H 1 GESC 0.4000 33 H15 3.9543 0.4592 2.0638 H 1 GESC 0.1500 34 H16 2.9335 -1.1120 4.1661 H 1 GESC 0.0000 35 H17 2.0805 -2.5250 3.6041 H 1 GESC 0.0000 @BOND 1 1 6 1 2 1 2 1 3 2 19 1 4 2 3 2 5 3 10 1 6 3 4 1 7 4 6 2 8 4 5 1 9 5 22 1 10 5 21 1 11 5 20 1 12 6 7 1 13 7 24 1 14 7 23 1 15 7 8 1 16 8 26 1 17 8 25 1 18 8 9 1 19 9 27 1 20 10 35 1 21 10 34 1 22 10 17 1 23 11 18 1 24 11 12 2 25 12 14 am 26 12 13 1 27 13 30 1 28 13 29 1 29 13 28 1 30 14 15 2 31 15 17 1 32 15 16 am 33 16 32 1 34 16 31 1 35 17 18 2 36 18 33 1 @SUBSTRUCTURE 1 GESC 1 @COMMENT COMMENT THIAMINE PICRATE (METABOLIC CATALYZING ACTIVITY) @MOLECULE GESNIB 13 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.8342 0.0964 6.3504 C.2 1 UNCH -0.0320 2 C2 2.9161 0.8771 6.4815 C.2 1 UNCH -0.1500 3 C3 2.8722 1.7396 7.5848 C.2 1 UNCH -0.1500 4 C4 1.7536 1.7516 8.4651 C.2 1 UNCH -0.1500 5 C5 0.6596 0.9012 8.2571 C.2 1 UNCH -0.1500 6 C6 0.7763 0.1077 7.1829 C.2 1 UNCH -0.0320 7 C7 0.7462 -0.8098 6.0686 C.3 1 UNCH -0.1360 8 H2 3.7540 0.8500 5.7996 H 1 UNCH 0.1500 9 H3 3.7051 2.4131 7.7755 H 1 UNCH 0.1500 10 H4 1.7520 2.4339 9.3124 H 1 UNCH 0.1500 11 H5 -0.2004 0.8922 8.9113 H 1 UNCH 0.1500 12 H71 0.0884 -0.6116 5.2299 H 1 UNCH 0.1000 13 H7 0.8746 -1.8716 6.2461 H 1 UNCH 0.1000 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 2 7 3 9 1 8 4 5 1 9 4 10 1 10 5 6 2 11 5 11 1 12 6 7 1 13 7 12 1 14 7 13 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1H-CYCLOPROPABENZENE (AT 120 DEG.K) @MOLECULE GESSUS 26 26 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.7074 3.5913 3.6406 S.1 1 UNCH 1.4470 2 O1 2.2676 2.2450 3.3387 O.2 1 UNCH -0.6500 3 O2 4.0445 4.0317 3.3009 O.2 1 UNCH -0.6500 4 N1 1.5961 4.6820 2.9512 N.3 1 UNCH -0.8494 5 C1 2.4906 3.8440 5.3907 C.2 1 UNCH -0.0090 6 C2 1.5745 3.0583 6.0947 C.2 1 UNCH -0.1500 7 C3 1.4240 3.2422 7.4702 C.2 1 UNCH -0.1500 8 C4 2.1877 4.2036 8.1463 C.2 1 UNCH -0.1435 9 C5 3.1302 4.9579 7.4338 C.2 1 UNCH -0.1500 10 C6 3.2859 4.7791 6.0583 C.2 1 UNCH -0.1500 11 C7 2.0514 4.3707 9.6318 C.3 1 UNCH 0.1435 12 C8 0.1666 4.3732 3.1241 C.3 1 UNCH 0.3557 13 C9 1.9003 6.1164 3.0872 C.3 1 UNCH 0.3557 14 H2 0.9851 2.2992 5.5851 H 1 UNCH 0.1500 15 H3 0.7133 2.6238 8.0152 H 1 UNCH 0.1500 16 H5 3.7560 5.6832 7.9503 H 1 UNCH 0.1500 17 H6 4.0306 5.3614 5.5202 H 1 UNCH 0.1500 18 H71 2.7407 3.6961 10.1489 H 1 UNCH 0.0000 19 H72 2.2724 5.4008 9.9305 H 1 UNCH 0.0000 20 H73 1.0291 4.1508 9.9570 H 1 UNCH 0.0000 21 H81 -0.0382 3.3173 2.9280 H 1 UNCH 0.0000 22 H82 -0.1735 4.6307 4.1310 H 1 UNCH 0.0000 23 H83 -0.4227 4.9488 2.4026 H 1 UNCH 0.0000 24 H91 1.6622 6.4765 4.0919 H 1 UNCH 0.0000 25 H92 2.9506 6.3226 2.8644 H 1 UNCH 0.0000 26 H93 1.3062 6.6872 2.3658 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 12 1 6 4 13 1 7 5 6 2 8 5 10 1 9 6 7 1 10 6 14 1 11 7 8 2 12 7 15 1 13 8 9 1 14 8 11 1 15 9 10 2 16 9 16 1 17 10 17 1 18 11 18 1 19 11 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N,N-DIMETHYLTOLUENE-P-SULFONAMIDE @MOLECULE GETFIU 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0456 4.1189 12.8475 C.2 1 GETF 0.5556 2 C2 -0.7647 4.7645 11.7089 C.2 1 GETF -0.0010 3 C3 -2.0793 5.4088 11.8733 C.2 1 GETF -0.1356 4 C4 -2.6378 5.3480 13.0957 C.2 1 GETF 0.2044 5 C5 -2.0127 4.6737 14.2239 C.2 1 GETF -0.1500 6 C6 -0.8099 4.0909 14.0991 C.2 1 GETF 0.2188 7 N1 -0.1670 4.7381 10.5377 N.1 1 GETF 0.3566 8 N2 0.3154 4.7348 9.5050 N.2 1 GETF -0.3700 9 N3 -3.9548 5.9883 13.2594 N.2 1 GETF 0.8356 10 N4 -0.2534 3.4346 15.2430 N.2 1 GETF 0.8356 11 O1 1.0903 3.7145 12.6923 O.2 1 GETF -0.5700 12 O2 -4.4278 6.6092 12.2992 O.3 1 GETF -0.5200 13 O3 -4.5057 5.8597 14.3594 O.2 1 GETF -0.5200 14 O4 -0.1602 4.1018 16.2813 O.3 1 GETF -0.5200 15 O5 0.0346 2.2398 15.1209 O.2 1 GETF -0.5200 16 H1 -2.5299 5.8935 11.0111 H 1 GETF 0.1500 17 H2 -2.5505 4.6458 15.1712 H 1 GETF 0.1500 @BOND 1 1 2 1 2 1 6 1 3 1 11 2 4 2 3 1 5 2 7 2 6 3 4 2 7 3 16 1 8 4 5 1 9 4 9 1 10 5 6 2 11 5 17 1 12 6 10 1 13 7 8 2 14 9 12 1 15 9 13 2 16 10 14 1 17 10 15 2 @SUBSTRUCTURE 1 GETF 1 @COMMENT COMMENT 2-DIAZO-4,6-DINITROPHENOL @MOLECULE GETFOA 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.5243 0.8668 2.5977 C.2 1 GETF -0.1710 2 C2 3.7762 2.0925 3.2234 C.2 1 GETF 0.1380 3 C3 3.0211 3.2466 2.9971 C.2 1 GETF -0.1500 4 C4 1.9537 3.1695 2.0919 C.2 1 GETF 0.1330 5 C5 1.6288 1.9970 1.4104 C.2 1 GETF 0.1770 6 C6 2.4234 0.8683 1.6827 C.2 1 GETF 0.1330 7 N1 4.8541 2.1203 4.1178 N.1 1 GETF 1.3540 8 N2 5.6615 2.2783 4.8355 N.1 1 GETF -0.4920 9 N3 1.1909 4.3790 1.8807 N.2 1 GETF 0.9070 10 N4 2.0935 -0.3646 0.9762 N.2 1 GETF 0.9070 11 O1 4.2686 -0.1218 2.8770 O.3 1 GETF -0.8290 12 O2 1.7778 5.3017 1.3036 O.3 1 GETF -0.5200 13 O3 0.0604 4.4229 2.3755 O.2 1 GETF -0.5200 14 O4 2.6185 -0.5289 -0.1350 O.3 1 GETF -0.5200 15 O5 1.2405 -1.0966 1.4994 O.2 1 GETF -0.5200 16 CL1 0.3314 1.9597 0.2635 CL 1 GETF -0.1770 17 H1 3.2494 4.1829 3.5036 H 1 GETF 0.1500 @BOND 1 1 11 1 2 1 6 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 17 1 7 3 4 2 8 4 9 1 9 4 5 1 10 5 16 1 11 5 6 2 12 6 10 1 13 7 8 3 14 9 13 2 15 9 12 1 16 10 15 2 17 10 14 1 @SUBSTRUCTURE 1 GETF 1 @COMMENT COMMENT 2-DIAZO-5-CHLORO-4,6-DINITROPHENOL @MOLECULE GETJOE 30 32 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.3271 0.1831 11.7164 S.3 1 GETJ -0.4960 2 P1 4.0174 0.1617 9.6332 P 1 GETJ 1.4213 3 S2 5.0241 -1.2011 8.6536 S.3 1 GETJ -0.6773 4 S3 4.3422 2.1167 8.8649 S.3 1 GETJ -0.3495 5 C1 3.3377 3.1322 9.9075 C.2 1 GETJ 0.1015 6 C2 2.0261 3.4420 9.5350 C.2 1 GETJ -0.1500 7 C3 1.2570 4.3049 10.3178 C.2 1 GETJ -0.1500 8 C4 1.8009 4.8755 11.4668 C.2 1 GETJ -0.1500 9 C5 3.1155 4.5905 11.8302 C.2 1 GETJ -0.1500 10 C6 3.8853 3.7277 11.0479 C.2 1 GETJ -0.1500 11 H1 1.5898 3.0308 8.6272 H 1 GETJ 0.1500 12 H2 0.2340 4.5354 10.0309 H 1 GETJ 0.1500 13 H3 1.1995 5.5426 12.0798 H 1 GETJ 0.1500 14 H4 3.5412 5.0437 12.7222 H 1 GETJ 0.1500 15 H5 4.9179 3.5423 11.3355 H 1 GETJ 0.1500 16 P1B 2.2544 -0.1617 11.8608 P 1 GETJ 1.4213 17 S1B 1.9447 -0.1831 9.7776 S.3 1 GETJ -0.4960 18 S2B 1.2478 1.2011 12.8404 S.3 1 GETJ -0.6773 19 S3B 1.9296 -2.1167 12.6291 S.3 1 GETJ -0.3495 20 C1B 2.9341 -3.1322 11.5865 C.2 1 GETJ 0.1015 21 C2B 4.2457 -3.4420 11.9591 C.2 1 GETJ -0.1500 22 C6B 2.3865 -3.7277 10.4461 C.2 1 GETJ -0.1500 23 C3B 5.0148 -4.3049 11.1762 C.2 1 GETJ -0.1500 24 H1B 4.6820 -3.0308 12.8668 H 1 GETJ 0.1500 25 C5B 3.1563 -4.5905 9.6638 C.2 1 GETJ -0.1500 26 H5B 1.3539 -3.5423 10.1585 H 1 GETJ 0.1500 27 C4B 4.4709 -4.8755 10.0272 C.2 1 GETJ -0.1500 28 H2B 6.0378 -4.5354 11.4632 H 1 GETJ 0.1500 29 H4B 2.7306 -5.0437 8.7718 H 1 GETJ 0.1500 30 H3B 5.0722 -5.5426 9.4143 H 1 GETJ 0.1500 @BOND 1 1 2 1 2 1 16 1 3 2 3 1 4 2 4 1 5 2 17 1 6 4 5 1 7 5 6 2 8 5 10 1 9 6 7 1 10 6 11 1 11 7 8 2 12 7 12 1 13 8 9 1 14 8 13 1 15 9 10 2 16 9 14 1 17 10 15 1 18 16 17 1 19 16 18 1 20 16 19 1 21 19 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 21 24 1 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 25 27 1 31 25 29 1 32 27 30 1 @SUBSTRUCTURE 1 GETJ 1 @COMMENT COMMENT 2,4-BIS(PHENYLTHIO)-1,3-DITHIA-2LAMBDA-5-,4LAMBDA-5--DIPHOS @MOLECULE GEWTAD 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0050 0.8715 1.6893 N.3 1 GEWT -0.5691 2 C1 1.3425 1.4173 1.9756 C.3 1 GEWT 0.4301 3 C2 1.1494 2.8559 1.5211 C.2 1 GEWT 0.4946 4 O1 1.9867 3.7455 1.5511 O.2 1 GEWT -0.5700 5 C3 -0.2254 3.0591 1.0187 C.2 1 GEWT -0.1356 6 C4 -0.8007 1.8598 1.1582 C.2 1 GEWT -0.0500 7 C5 -0.3085 -0.4687 1.9523 C.2 1 GEWT 0.1000 8 C6 -1.5812 -1.0020 1.6837 C.2 1 GEWT -0.1500 9 C7 -1.8956 -2.3419 1.9463 C.2 1 GEWT -0.1500 10 C8 -0.9388 -3.1902 2.4884 C.2 1 GEWT -0.1500 11 C9 0.3292 -2.6968 2.7664 C.2 1 GEWT -0.1500 12 C10 0.6361 -1.3559 2.5011 C.2 1 GEWT -0.1500 13 H1 1.5717 1.3999 3.0451 H 1 GEWT 0.0000 14 H2 2.1175 0.9428 1.3665 H 1 GEWT 0.0000 15 H3 -0.6207 3.9813 0.6390 H 1 GEWT 0.1500 16 H4 -1.8248 1.6464 0.8833 H 1 GEWT 0.1500 17 H5 -2.3670 -0.3850 1.2602 H 1 GEWT 0.1500 18 H6 -1.1803 -4.2295 2.6929 H 1 GEWT 0.1500 19 H7 1.0861 -3.3514 3.1908 H 1 GEWT 0.1500 20 H8 1.6431 -1.0254 2.7385 H 1 GEWT 0.1500 21 H9 -2.8916 -2.7162 1.7244 H 1 GEWT 0.1500 @BOND 1 1 7 1 2 1 6 1 3 1 2 1 4 2 14 1 5 2 13 1 6 2 3 1 7 3 5 1 8 3 4 2 9 5 15 1 10 5 6 2 11 6 16 1 12 7 12 1 13 7 8 2 14 8 17 1 15 8 9 1 16 9 21 1 17 9 10 2 18 10 18 1 19 10 11 1 20 11 19 1 21 11 12 2 22 12 20 1 @SUBSTRUCTURE 1 GEWT 1 @COMMENT COMMENT 1-PHENYL-1H-PYRROL-3(2H)-ONE @MOLECULE GEXGIZ 22 22 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -5.6158 0.8601 2.0445 O.2 1 GEXG -0.5700 2 O2 -3.6932 1.4738 1.0958 O.3 1 GEXG -0.6500 3 O3 0.2521 4.4087 2.9853 O.3 1 GEXG -0.6500 4 O4 1.3199 6.1442 2.0791 O.2 1 GEXG -0.5700 5 N1 -3.6355 3.8304 2.5457 N.2 1 GEXG -0.7640 6 N2 -2.0863 5.0450 1.6489 N.3 1 GEXG -0.7640 7 C1 -2.3789 3.8052 2.0733 C.2 1 GEXG 0.6500 8 C2 -3.1742 5.8763 1.8562 C.2 1 GEXG 0.2000 9 C3 -4.1546 5.1079 2.4184 C.2 1 GEXG 0.2000 10 C4 -4.3357 2.6530 3.1007 C.3 1 GEXG 0.5750 11 C5 -4.6444 1.5972 2.0494 C.2 1 GEXG 0.6590 12 C6 -0.7862 5.4352 1.0640 C.3 1 GEXG 0.5750 13 C7 0.3513 5.4033 2.0741 C.2 1 GEXG 0.6590 14 H1 -4.0310 0.7488 0.5187 H 1 GEXG 0.5000 15 H2 -1.7215 2.9425 2.0406 H 1 GEXG 0.1500 16 H3 -3.1129 6.9138 1.5741 H 1 GEXG 0.1500 17 H4 -5.1600 5.3093 2.7475 H 1 GEXG 0.1500 18 H5 -3.7050 2.2098 3.8772 H 1 GEXG 0.0000 19 H6 -5.2775 2.9876 3.5474 H 1 GEXG 0.0000 20 H7 -0.5554 4.7478 0.2447 H 1 GEXG 0.0000 21 H8 -0.8744 6.4521 0.6686 H 1 GEXG 0.0000 22 H9 1.0614 4.5150 3.5389 H 1 GEXG 0.5000 @BOND 1 1 11 2 2 2 14 1 3 2 11 1 4 3 22 1 5 3 13 1 6 4 13 2 7 5 10 1 8 5 9 1 9 5 7 2 10 6 12 1 11 6 8 1 12 6 7 am 13 7 15 1 14 8 16 1 15 8 9 2 16 9 17 1 17 10 19 1 18 10 18 1 19 10 11 1 20 12 21 1 21 12 20 1 22 12 13 1 @SUBSTRUCTURE 1 GEXG 1 @COMMENT COMMENT 1,3-BIS(CARBOXYMETHYL)IMIDAZOLE @MOLECULE GEYWOW 32 33 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 2.9546 4.6445 3.9490 O.3 1 GEYW -0.7500 2 O2 0.6576 0.2302 5.9997 O.3 1 GEYW -0.7500 3 O3 2.2594 1.7015 1.4082 O.2 1 GEYW -0.5700 4 O4 6.5183 4.0204 1.1500 O.3 1 GEYW -0.6800 5 N1 2.4126 3.5762 4.4166 N.2 1 GEYW 0.5710 6 N2 1.2118 1.2672 5.5015 N.2 1 GEYW 0.5710 7 N3 3.7454 3.3484 1.9362 N.3 1 GEYW -0.7301 8 C1 2.2766 2.4161 3.6535 C.2 1 GEYW 0.1757 9 C2 1.6962 1.2504 4.1973 C.2 1 GEYW -0.0540 10 C3 1.3315 2.4336 6.2867 C.2 1 GEYW 0.0895 11 C4 1.9374 3.5871 5.7467 C.2 1 GEYW 0.0895 12 C5 2.0496 4.7408 6.5581 C.2 1 GEYW -0.1500 13 C6 1.5743 4.7554 7.8696 C.2 1 GEYW -0.1500 14 C7 0.9761 3.6195 8.3997 C.2 1 GEYW -0.1500 15 C8 0.8555 2.4709 7.6177 C.2 1 GEYW -0.1500 16 C9 2.7502 2.4538 2.2427 C.2 1 GEYW 0.5438 17 C10 4.2097 3.5395 0.5745 C.3 1 GEYW 0.3001 18 C11 5.3646 4.5359 0.4908 C.3 1 GEYW 0.2800 19 C12 1.5598 -0.0357 3.4334 C.3 1 GEYW 0.1435 20 H1 7.2036 4.7083 1.1034 H 1 GEYW 0.4000 21 H2 3.8726 4.1175 2.6041 H 1 GEYW 0.3700 22 H3 2.5147 5.6415 6.1558 H 1 GEYW 0.1500 23 H4 1.6716 5.6548 8.4740 H 1 GEYW 0.1500 24 H5 0.6023 3.6231 9.4215 H 1 GEYW 0.1500 25 H6 0.3847 1.5849 8.0458 H 1 GEYW 0.1500 26 H7 4.5154 2.5604 0.1893 H 1 GEYW 0.0000 27 H8 3.3605 3.8949 -0.0190 H 1 GEYW 0.0000 28 H9 5.0934 5.4866 0.9615 H 1 GEYW 0.0000 29 H10 5.6249 4.7193 -0.5562 H 1 GEYW 0.0000 30 H11 2.5009 -0.2861 2.9327 H 1 GEYW 0.0000 31 H12 0.7590 0.0505 2.6925 H 1 GEYW 0.0000 32 H13 1.3278 -0.8937 4.0708 H 1 GEYW 0.0000 @BOND 1 1 5 1 2 2 6 1 3 3 16 2 4 4 20 1 5 4 18 1 6 5 11 1 7 5 8 2 8 6 10 1 9 6 9 2 10 7 21 1 11 7 17 1 12 7 16 am 13 8 16 1 14 8 9 1 15 9 19 1 16 10 15 2 17 10 11 1 18 11 12 2 19 12 22 1 20 12 13 1 21 13 23 1 22 13 14 2 23 14 24 1 24 14 15 1 25 15 25 1 26 17 27 1 27 17 26 1 28 17 18 1 29 18 29 1 30 18 28 1 31 19 32 1 32 19 31 1 33 19 30 1 @SUBSTRUCTURE 1 GEYW 1 @COMMENT COMMENT 2-(N-(2-HYDROXYETHYL)CARBOXAMIDE)-3-METHYLQUINOXALINE 1,4-D @MOLECULE GICTIV01 20 21 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 5.6836 1.1208 7.6608 C.2 1 UNCH 0.0365 2 C2 6.2457 1.6643 5.7006 C.2 1 UNCH 0.6410 3 N1 5.5852 0.5174 5.5035 N.2 1 UNCH -0.7068 4 N2 5.2372 0.1918 6.7708 N.3 1 UNCH 0.7256 5 N3 6.3266 2.0672 7.0158 N.2 1 UNCH -0.5653 6 N4 6.7807 2.3356 4.5932 N.2 1 UNCH -0.1250 7 N5 4.4893 -1.0031 7.0579 N.2 1 UNCH 0.8840 8 O1 4.2522 -1.1560 8.2603 O.3 1 UNCH -0.5200 9 O2 4.1962 -1.6932 6.0794 O.2 1 UNCH -0.5200 10 H1 5.5177 1.0597 8.7278 H 1 UNCH 0.1500 11 N4B 7.3705 3.3884 4.9101 N.2 1 UNCH -0.1250 12 C2B 7.9055 4.0597 3.8027 C.2 1 UNCH 0.6410 13 N1B 8.5660 5.2066 3.9998 N.2 1 UNCH -0.7068 14 N3B 7.8246 3.6568 2.4875 N.2 1 UNCH -0.5653 15 N2B 8.9140 5.5322 2.7325 N.3 1 UNCH 0.7256 16 C1B 8.4676 4.6032 1.8425 C.2 1 UNCH 0.0365 17 N5B 9.6619 6.7271 2.4454 N.2 1 UNCH 0.8840 18 H1B 8.6335 4.6643 0.7755 H 1 UNCH 0.1500 19 O1B 9.8990 6.8800 1.2430 O.3 1 UNCH -0.5200 20 O2B 9.9550 7.4172 3.4239 O.2 1 UNCH -0.5200 @BOND 1 1 4 am 2 1 5 2 3 1 10 1 4 2 3 2 5 2 5 am 6 2 6 am 7 3 4 1 8 4 7 1 9 6 11 2 10 7 8 1 11 7 9 2 12 11 12 am 13 12 13 2 14 12 14 am 15 13 15 1 16 14 16 2 17 15 16 am 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,1'-DINITRO-3,3'-AZO-1,2,4-TRIAZOLE (YELLOW POLYMORPH) @MOLECULE GIDJUY 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 1.5232 2.1109 11.3103 BR 1 GIDJ -0.2300 2 C1 4.6228 4.7176 10.8565 C.3 1 GIDJ 0.1220 3 C2 4.8024 3.2391 10.4455 C.3 1 GIDJ 0.0000 4 C3 3.6839 2.7189 9.5188 C.3 1 GIDJ 0.0000 5 C4 2.2830 3.2580 9.8774 C.3 1 GIDJ 0.4300 6 C5 2.3502 4.7192 10.3876 C.3 1 GIDJ 0.2800 7 O1 3.0009 5.5483 9.3939 O.3 1 GIDJ -0.4300 8 C6 4.3609 5.5318 9.6191 C.2 1 GIDJ 0.6590 9 O2 5.1828 6.0317 8.8737 O.2 1 GIDJ -0.5700 10 C7 3.2914 4.8952 11.5664 C.3 1 GIDJ 0.0000 11 O3 6.5933 4.4969 12.2331 O.2 1 GIDJ -0.5700 12 C8 5.7712 5.2248 11.6908 C.2 1 GIDJ 0.6590 13 O4 5.7344 6.5785 11.8209 O.3 1 GIDJ -0.4300 14 C9 6.8076 7.1263 12.5900 C.3 1 GIDJ 0.2800 15 C10 1.3734 3.1594 8.7185 C.1 1 GIDJ 0.3571 16 N1 0.6569 3.0783 7.8087 N.1 1 GIDJ -0.5571 17 H1 4.8338 2.6131 11.3471 H 1 GIDJ 0.0000 18 H2 5.7680 3.0979 9.9428 H 1 GIDJ 0.0000 19 H3 3.9388 3.0310 8.4954 H 1 GIDJ 0.0000 20 H4 3.7069 1.6218 9.4955 H 1 GIDJ 0.0000 21 H5 1.3593 5.1342 10.6037 H 1 GIDJ 0.0000 22 H6 3.1929 5.9106 11.9736 H 1 GIDJ 0.0000 23 H7 3.1402 4.2005 12.3962 H 1 GIDJ 0.0000 24 H8 6.7013 8.2145 12.5919 H 1 GIDJ 0.0000 25 H9 6.7555 6.7701 13.6234 H 1 GIDJ 0.0000 26 H10 7.7721 6.8727 12.1391 H 1 GIDJ 0.0000 @BOND 1 1 5 1 2 2 3 1 3 2 8 1 4 2 10 1 5 2 12 1 6 3 4 1 7 3 17 1 8 3 18 1 9 4 5 1 10 4 19 1 11 4 20 1 12 5 6 1 13 5 15 1 14 6 7 1 15 6 10 1 16 6 21 1 17 7 8 1 18 8 9 2 19 10 22 1 20 10 23 1 21 11 12 2 22 12 13 1 23 13 14 1 24 14 24 1 25 14 25 1 26 14 26 1 27 15 16 3 @SUBSTRUCTURE 1 GIDJ 1 @COMMENT COMMENT METHYL C-4-BROMO-T-4-CYANO-6-OXABICYCLO(3.2.1)OCTAN-7-ONE-R @MOLECULE GIDMEL 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 4.8084 2.2134 10.1827 N.2 1 GIDM -0.1790 2 C1 5.8397 3.0319 10.0028 C.2 1 GIDM 0.7710 3 N2 6.7237 3.2060 11.0483 N.3 1 GIDM -0.9000 4 N3 6.0542 3.7178 8.8758 N.2 1 GIDM -0.6200 5 C2 5.1734 3.5414 7.8784 C.2 1 GIDM 0.4100 6 N4 5.4054 4.2994 6.7386 N.3 1 GIDM -0.9000 7 C3 4.0529 2.7015 7.9922 C.2 1 GIDM 0.0000 8 C4 3.0771 2.5064 6.9867 C.2 1 GIDM -0.1500 9 C5 1.9838 1.6580 7.1922 C.2 1 GIDM 0.1790 10 N5 1.0561 1.4456 6.1682 N.2 1 GIDM -0.4969 11 N6 0.0640 2.1988 6.2530 N.1 1 GIDM 0.6879 12 N7 -0.8373 2.8904 6.3427 N.2 1 GIDM -0.3700 13 C6 1.8677 0.9790 8.4085 C.2 1 GIDM -0.1500 14 C7 2.8133 1.1640 9.4214 C.2 1 GIDM -0.1500 15 C8 3.9013 2.0224 9.2166 C.2 1 GIDM 0.3610 16 H1 4.7119 1.7833 11.0938 H 1 GIDM 0.4570 17 H2 7.1122 2.3641 11.4572 H 1 GIDM 0.4000 18 H3 7.4631 3.8432 10.7463 H 1 GIDM 0.4000 19 H4 6.2646 4.8375 6.8356 H 1 GIDM 0.4000 20 H5 5.3989 3.7750 5.8691 H 1 GIDM 0.4000 21 H6 3.1610 3.0238 6.0311 H 1 GIDM 0.1500 22 H7 1.0316 0.2971 8.5644 H 1 GIDM 0.1500 23 H8 2.6820 0.6247 10.3570 H 1 GIDM 0.1500 @BOND 1 1 16 1 2 1 15 1 3 1 2 2 4 2 4 am 5 2 3 am 6 3 18 1 7 3 17 1 8 4 5 2 9 5 7 1 10 5 6 am 11 6 20 1 12 6 19 1 13 7 15 2 14 7 8 1 15 8 21 1 16 8 9 2 17 9 13 1 18 9 10 1 19 10 11 2 20 11 12 2 21 13 22 1 22 13 14 2 23 14 23 1 24 14 15 1 @SUBSTRUCTURE 1 GIDM 1 @COMMENT COMMENT 2,4-DIAMINO-6-AZIDOQUINAZOLINE HYDROCHLORIDE (DIHYDROFOLATE @MOLECULE GIDTIW 37 38 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.9475 8.5654 -0.2556 O.2 1 GIDP -0.5700 2 O2 -2.4642 12.6508 3.1262 O.2 1 GIDP -0.5700 3 O3 1.4659 11.7523 3.7080 O.2 1 GIDP -0.5700 4 O4 -1.4925 3.7326 -1.5638 O.3 1 GIDP -0.6800 5 O5 -1.5591 7.0099 -3.0823 O.3 1 GIDP -0.5600 6 O6 -4.3040 5.8929 -2.7154 O.3 1 GIDP -0.6800 7 N1 -1.1675 8.2676 -1.0880 N.3 1 GIDP -0.4691 8 N2 -0.6873 9.8499 0.6320 N.2 1 GIDP -0.6610 9 N3 -2.4386 11.1007 1.4969 N.3 1 GIDP -0.4900 10 N4 -0.4255 11.8062 2.4553 N.3 1 GIDP -0.4900 11 N5 -0.0491 13.3529 4.1353 N.3 1 GIDP -0.8000 12 C1 -0.2390 8.8811 -0.2386 C.2 1 GIDP 0.8410 13 C2 -1.9405 10.1364 0.6411 C.2 1 GIDP 0.4956 14 C3 -2.9709 9.5121 -0.1991 C.2 1 GIDP -0.1356 15 C4 -2.5082 8.5861 -1.0382 C.2 1 GIDP -0.0410 16 C5 -1.7918 11.8928 2.4259 C.2 1 GIDP 0.6900 17 C6 0.3885 12.2742 3.4446 C.2 1 GIDP 0.6900 18 C7 -0.6502 7.2341 -1.9820 C.3 1 GIDP 0.5801 19 C8 -0.4412 5.8917 -1.2861 C.3 1 GIDP 0.0000 20 C9 -1.6926 5.1325 -1.6570 C.3 1 GIDP 0.2800 21 C10 -1.9032 5.6100 -3.0875 C.3 1 GIDP 0.2800 22 C11 -3.3188 5.4014 -3.6244 C.3 1 GIDP 0.2800 23 H1 -2.3720 3.3160 -1.5363 H 1 GIDP 0.4000 24 H2 -5.1590 5.8430 -3.1792 H 1 GIDP 0.4000 25 H3 -3.4342 11.2727 1.5077 H 1 GIDP 0.3700 26 H4 -0.0334 11.0087 1.9624 H 1 GIDP 0.3700 27 H5 0.4825 13.5853 4.9624 H 1 GIDP 0.3700 28 H6 -1.0530 13.5043 4.1777 H 1 GIDP 0.3700 29 H7 -4.0141 9.7850 -0.1419 H 1 GIDP 0.1500 30 H8 -3.1806 8.0619 -1.7103 H 1 GIDP 0.1500 31 H9 0.2958 7.5888 -2.4078 H 1 GIDP 0.0000 32 H10 -0.2888 5.9578 -0.2043 H 1 GIDP 0.0000 33 H11 0.4393 5.3836 -1.7004 H 1 GIDP 0.0000 34 H12 -2.5079 5.4274 -0.9866 H 1 GIDP 0.0000 35 H13 -1.2049 5.1076 -3.7696 H 1 GIDP 0.0000 36 H14 -3.5133 4.3362 -3.7835 H 1 GIDP 0.0000 37 H15 -3.4438 5.9363 -4.5715 H 1 GIDP 0.0000 @BOND 1 1 12 2 2 2 16 2 3 3 17 2 4 4 20 1 5 4 23 1 6 5 18 1 7 5 21 1 8 6 22 1 9 6 24 1 10 7 12 am 11 7 15 1 12 7 18 1 13 8 12 am 14 8 13 2 15 9 13 am 16 9 16 am 17 9 25 1 18 10 16 am 19 10 17 am 20 10 26 1 21 11 17 am 22 11 27 1 23 11 28 1 24 13 14 1 25 14 15 2 26 14 29 1 27 15 30 1 28 18 19 1 29 18 31 1 30 19 20 1 31 19 32 1 32 19 33 1 33 20 21 1 34 20 34 1 35 21 22 1 36 21 35 1 37 22 36 1 38 22 37 1 @SUBSTRUCTURE 1 GIDP 1 @COMMENT COMMENT N-4--(UREIDOCARBONYL)-2'DEOXYCYTIDINE @MOLECULE GIFRAO 32 33 1 0 0 SMALL USER_CHARGES @ATOM 1 N3 10.4241 0.2002 -1.2780 N.3 1 GIFR -0.9000 2 C14 10.4759 1.0696 -0.1745 C.2 1 GIFR 0.1000 3 C15 9.4547 2.0050 0.0316 C.2 1 GIFR -0.1500 4 C16 9.4462 2.8089 1.1740 C.2 1 GIFR -0.1500 5 C17 10.4388 2.6363 2.1388 C.2 1 GIFR -0.0090 6 C18 11.4303 1.6705 1.9779 C.2 1 GIFR -0.1500 7 C19 11.4283 0.8713 0.8321 C.2 1 GIFR -0.1500 8 S1 10.4396 3.7196 3.5989 S.1 1 GIFR 0.8491 9 O1 11.7923 3.5615 4.1382 O.2 1 GIFR -0.6500 10 O2 10.2300 5.0264 2.9654 O.2 1 GIFR -0.6500 11 N4 9.2413 3.2791 4.5427 N.3 1 GIFR -0.2881 12 C20 9.1098 2.0509 5.0622 C.2 1 GIFR 0.3680 13 N5 8.0064 1.8689 5.8151 N.2 1 GIFR -0.6200 14 C21 7.8146 0.6483 6.3516 C.2 1 GIFR 0.1665 15 C22 8.6931 -0.3960 6.1507 C.2 1 GIFR -0.1500 16 C23 9.7932 -0.1257 5.3650 C.2 1 GIFR 0.1665 17 N6 10.0086 1.0848 4.8196 N.2 1 GIFR -0.6200 18 C24 6.5892 0.4567 7.1895 C.3 1 GIFR 0.1435 19 C25 10.8060 -1.1894 5.0786 C.3 1 GIFR 0.1435 20 H12 9.9560 0.6179 -2.0751 H 1 GIFR 0.4000 21 H13 11.3367 -0.1741 -1.5149 H 1 GIFR 0.4000 22 H14 8.6608 2.1257 -0.6983 H 1 GIFR 0.1500 23 H15 8.6746 3.5587 1.3218 H 1 GIFR 0.1500 24 H16 12.1782 1.5305 2.7529 H 1 GIFR 0.1500 25 H17 12.1834 0.0983 0.7349 H 1 GIFR 0.1500 26 H18 8.5289 -1.3718 6.5838 H 1 GIFR 0.1500 27 H19 6.8678 0.1666 8.2073 H 1 GIFR 0.0000 28 H20 6.0060 1.3815 7.2474 H 1 GIFR 0.0000 29 H21 5.9518 -0.3204 6.7561 H 1 GIFR 0.0000 30 H22 11.2413 -1.5596 6.0120 H 1 GIFR 0.0000 31 H23 10.3386 -2.0226 4.5447 H 1 GIFR 0.0000 32 H24 11.6183 -0.7998 4.4564 H 1 GIFR 0.0000 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 2 3 2 5 2 7 1 6 3 4 1 7 3 22 1 8 4 5 2 9 4 23 1 10 5 6 1 11 5 8 1 12 6 7 2 13 6 24 1 14 7 25 1 15 8 9 2 16 8 10 2 17 8 11 1 18 11 12 am 19 12 13 am 20 12 17 2 21 13 14 2 22 14 15 1 23 14 18 1 24 15 16 2 25 15 26 1 26 16 17 1 27 16 19 1 28 18 27 1 29 18 28 1 30 18 29 1 31 19 30 1 32 19 31 1 33 19 32 1 @SUBSTRUCTURE 1 GIFR 1 @COMMENT COMMENT 9-AMINOACRIDINIUM N-1--(4,6-DIMETHYL-2-PYRIMIDINYL)SULFANIL @MOLECULE GIGCEE 26 29 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.2590 7.9378 6.7152 C.2 1 GIGC -0.3016 2 C2 6.6206 7.9426 7.9387 C.2 1 GIGC -0.1500 3 C3 6.4184 6.5972 8.3100 C.2 1 GIGC -0.1500 4 C4 7.1090 4.4055 7.2066 C.2 1 GIGC 0.4750 5 N1 7.6777 3.8596 6.1805 N.2 1 GIGC -0.6290 6 C5 8.7494 4.0716 4.0604 C.2 1 GIGC -0.1500 7 C6 9.1711 4.8158 2.9617 C.2 1 GIGC -0.1500 8 N2 9.3076 6.7619 1.7129 N.2 1 GIGC -0.6200 9 C7 8.9963 8.0560 1.5157 C.2 1 GIGC 0.1600 10 C8 8.2630 8.7986 2.4096 C.2 1 GIGC -0.1500 11 C9 7.8583 8.1799 3.5894 C.2 1 GIGC -0.1500 12 N3 7.3616 6.6395 6.2695 N.3 1 GIGC 0.3262 13 C10 6.9447 5.8214 7.2999 C.2 1 GIGC -0.2366 14 C11 8.0961 4.6905 5.1182 C.2 1 GIGC 0.1790 15 C12 8.9034 6.1684 2.8481 C.2 1 GIGC 0.3100 16 C13 8.2076 6.8368 3.8864 C.2 1 GIGC 0.0000 17 C14 7.8834 6.0884 5.0661 C.2 1 GIGC -0.0230 18 H1 7.6747 8.7722 6.1754 H 1 GIGC 0.1500 19 H2 6.3845 8.8228 8.5237 H 1 GIGC 0.1500 20 H3 5.9894 6.2363 9.2363 H 1 GIGC 0.1500 21 H4 6.7639 3.7684 8.0373 H 1 GIGC 0.0600 22 H5 8.9387 3.0017 4.0942 H 1 GIGC 0.1500 23 H6 9.6939 4.3123 2.1510 H 1 GIGC 0.1500 24 H7 9.3461 8.4816 0.5798 H 1 GIGC 0.1500 25 H8 7.9957 9.8265 2.1932 H 1 GIGC 0.1500 26 H9 7.2123 8.7570 4.2393 H 1 GIGC 0.1500 @BOND 1 1 18 1 2 1 12 1 3 1 2 2 4 2 19 1 5 2 3 1 6 3 20 1 7 3 13 2 8 4 21 1 9 4 13 1 10 4 5 2 11 5 14 1 12 6 22 1 13 6 14 1 14 6 7 2 15 7 23 1 16 7 15 1 17 8 15 1 18 8 9 2 19 9 24 1 20 9 10 1 21 10 25 1 22 10 11 2 23 11 26 1 24 11 16 1 25 12 17 1 26 12 13 1 27 14 17 2 28 15 16 2 29 16 17 1 @SUBSTRUCTURE 1 GIGC 1 @COMMENT COMMENT PYRIDO(2,3-H)PYRROLO(1,2-A)QUINOXALINE 7,7,8,8-TETRACYANO-P @MOLECULE GIGMUE 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 7.2269 4.3601 4.8825 S.3 1 GIGM -0.0800 2 S2 7.6522 2.9723 8.1004 S.3 1 GIGM -0.4600 3 S3 4.4776 0.5403 6.1703 S.3 1 GIGM -0.4600 4 S4 4.8927 2.4261 2.1418 S.3 1 GIGM -0.4600 5 C1 8.4521 3.2917 5.4218 C.2 1 GIGM -0.1400 6 C2 8.9095 2.5016 4.3837 C.2 1 GIGM -0.1500 7 C3 8.1356 2.6619 3.1994 C.2 1 GIGM -0.1500 8 C4 7.0970 3.5550 3.3761 C.2 1 GIGM -0.1400 9 C5 8.9348 3.3042 6.8400 C.3 1 GIGM 0.4100 10 C6 6.8003 1.5104 7.3933 C.3 1 GIGM 0.2300 11 C7 5.3412 1.8625 7.0942 C.3 1 GIGM 0.2300 12 C8 5.0431 0.9061 4.4665 C.3 1 GIGM 0.2300 13 C9 4.2890 2.0807 3.8396 C.3 1 GIGM 0.2300 14 C10 5.9698 3.8755 2.4478 C.3 1 GIGM 0.4100 15 H1 9.7269 1.7966 4.4833 H 1 GIGM 0.1500 16 H2 8.2833 2.0904 2.2899 H 1 GIGM 0.1500 17 H3 9.3833 4.2780 7.0666 H 1 GIGM 0.0000 18 H4 9.7241 2.5560 6.9743 H 1 GIGM 0.0000 19 H5 7.3306 1.1384 6.5142 H 1 GIGM 0.0000 20 H6 6.8398 0.7168 8.1477 H 1 GIGM 0.0000 21 H7 4.7988 1.9928 8.0378 H 1 GIGM 0.0000 22 H8 5.2403 2.7989 6.5416 H 1 GIGM 0.0000 23 H9 6.1225 1.0608 4.4853 H 1 GIGM 0.0000 24 H10 4.8612 -0.0005 3.8781 H 1 GIGM 0.0000 25 H11 4.3453 2.9908 4.4424 H 1 GIGM 0.0000 26 H12 3.2276 1.8241 3.7472 H 1 GIGM 0.0000 27 H13 5.3459 4.6971 2.8152 H 1 GIGM 0.0000 28 H14 6.3783 4.1929 1.4821 H 1 GIGM 0.0000 @BOND 1 1 5 1 2 1 8 1 3 2 9 1 4 2 10 1 5 3 11 1 6 3 12 1 7 4 13 1 8 4 14 1 9 5 6 2 10 5 9 1 11 6 7 1 12 6 15 1 13 7 8 2 14 7 16 1 15 8 14 1 16 9 17 1 17 9 18 1 18 10 11 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 12 13 1 24 12 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 @SUBSTRUCTURE 1 GIGM 1 @COMMENT COMMENT 2,5,8-TRITHIA(9)(2,5)THIOPHENOPHANE @MOLECULE GIHZEC 22 24 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 3.7695 1.3304 10.0203 O.2 1 UNCH -0.5700 2 O2 0.9093 0.9370 5.5856 O.2 1 UNCH -0.5700 3 O3 -0.7187 1.1408 7.1986 O.3 1 UNCH -0.4300 4 O4 0.9047 -2.2083 7.2005 O.2 1 UNCH -0.5700 5 O5 -0.4390 -1.5548 8.9499 O.3 1 UNCH -0.4300 6 C1 1.4989 0.8745 7.8429 C.3 1 UNCH 0.0000 7 C2 1.5627 -0.4456 8.5862 C.3 1 UNCH 0.0000 8 C3 2.7923 0.1746 8.0379 C.3 1 UNCH -0.1000 9 C4 1.4291 0.8338 9.3234 C.3 1 UNCH -0.1000 10 C5 2.8937 0.8964 9.3088 C.2 1 UNCH 0.5700 11 C6 0.5537 0.9767 6.7522 C.2 1 UNCH 0.7200 12 C7 -1.6859 1.2421 6.1527 C.3 1 UNCH 0.2800 13 C8 0.6606 -1.4908 8.1569 C.2 1 UNCH 0.7200 14 C9 -1.3684 -2.5686 8.5659 C.3 1 UNCH 0.2800 15 H1 3.4816 -0.1891 7.3159 H 1 UNCH 0.1000 16 H2 0.6668 1.1665 9.9838 H 1 UNCH 0.1000 17 H3 -2.6708 1.3603 6.6128 H 1 UNCH 0.0000 18 H4 -1.4865 2.1196 5.5297 H 1 UNCH 0.0000 19 H5 -1.6936 0.3295 5.5483 H 1 UNCH 0.0000 20 H6 -0.9057 -3.5583 8.6324 H 1 UNCH 0.0000 21 H7 -2.2133 -2.5338 9.2591 H 1 UNCH 0.0000 22 H8 -1.7425 -2.3816 7.5543 H 1 UNCH 0.0000 @BOND 1 1 10 2 2 2 11 2 3 3 11 1 4 3 12 1 5 4 13 2 6 5 13 1 7 5 14 1 8 6 7 1 9 6 8 1 10 6 9 1 11 6 11 1 12 7 8 1 13 7 9 1 14 7 13 1 15 8 10 1 16 8 15 1 17 9 10 1 18 9 16 1 19 12 17 1 20 12 18 1 21 12 19 1 22 14 20 1 23 14 21 1 24 14 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT DIMETHYL 3-OXOTRICYCLO(2.1.0.0-2,5-)PENTANE-1,5-DICARBOXYLA @MOLECULE GIJMOB01 17 18 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 7.1583 0.6547 1.7257 S.1 1 GIJM 0.8491 2 O1 6.8527 1.3616 0.4872 O.2 1 GIJM -0.6500 3 N1 6.8858 -0.9268 1.7257 N.3 1 GIJM -0.3201 4 C1 8.0495 -1.6000 1.7257 C.2 1 GIJM 0.2638 5 O2 8.2236 -2.8174 1.7257 O.2 1 GIJM -0.5700 6 C2 9.2420 -0.7336 1.7257 C.2 1 GIJM 0.0862 7 C3 10.5714 -1.1086 1.7257 C.2 1 GIJM 0.0825 8 O3 10.9459 -2.4208 1.7257 O.3 1 GIJM -0.5325 9 C4 11.5472 -0.1116 1.7257 C.2 1 GIJM -0.1500 10 C5 11.1732 1.2496 1.7257 C.2 1 GIJM -0.1500 11 C6 9.8244 1.6200 1.7257 C.2 1 GIJM -0.1500 12 C7 8.9017 0.5963 1.7257 C.2 1 GIJM -0.0090 13 O1G 6.8527 1.3616 2.9642 O.2 1 GIJM -0.6500 14 H1 10.0988 -2.9290 1.7257 H 1 GIJM 0.4500 15 H2 12.5973 -0.3878 1.7257 H 1 GIJM 0.1500 16 H3 11.9417 2.0178 1.7257 H 1 GIJM 0.1500 17 H4 9.5018 2.6543 1.7257 H 1 GIJM 0.1500 @BOND 1 1 13 2 2 1 12 1 3 1 3 1 4 1 2 2 5 3 4 am 6 4 6 1 7 4 5 2 8 6 12 1 9 6 7 2 10 7 9 1 11 7 8 1 12 8 14 1 13 9 15 1 14 9 10 2 15 10 16 1 16 10 11 1 17 11 17 1 18 11 12 2 @SUBSTRUCTURE 1 GIJM 1 @COMMENT COMMENT SODIUM 4-HYDROXY-1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE M @MOLECULE GIKJIT 14 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.0239 2.1875 2.0026 C.2 1 GIJY -0.1050 2 C2 2.4482 1.4075 0.9882 C.2 1 GIJY -0.1356 3 C3 3.6905 2.0071 0.4463 C.2 1 GIJY 0.5646 4 O1 4.4219 1.6654 -0.4577 O.2 1 GIJY -0.5700 5 N1 3.8773 3.1252 1.2305 N.3 1 GIJY 0.2942 6 C4 4.7853 4.1382 1.3186 C.2 1 GIJY -0.3016 7 C5 4.3510 4.9367 2.3570 C.2 1 GIJY 0.0570 8 BR1 5.1736 6.5007 2.9810 BR 1 GIJY -0.0570 9 C6 3.1570 4.3967 2.9083 C.2 1 GIJY -0.1500 10 C7 2.9036 3.2702 2.1732 C.2 1 GIJY -0.1966 11 H1 1.1401 2.0151 2.6022 H 1 GIJY 0.1500 12 H2 2.0068 0.5065 0.6013 H 1 GIJY 0.1500 13 H3 5.6351 4.1977 0.6526 H 1 GIJY 0.1500 14 H4 2.5716 4.7869 3.7302 H 1 GIJY 0.1500 @BOND 1 1 2 2 2 1 10 1 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 10 1 10 6 7 2 11 6 13 1 12 7 8 1 13 7 9 1 14 9 10 2 15 9 14 1 @SUBSTRUCTURE 1 GIJY 1 @COMMENT COMMENT 6-BROMOPYRROLIZIN-3-ONE @MOLECULE GIKNOD 27 27 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.2575 0.2398 7.3294 S.3 1 UNCH -0.3315 2 C1 0.5210 1.6838 8.4368 C.3 1 UNCH 0.1240 3 C2 0.3810 1.3417 9.9339 C.3 1 UNCH 0.5030 4 N1 0.8851 2.4757 10.7757 N.3 1 UNCH -0.8530 5 C3 1.0937 0.0758 10.4195 C.3 1 UNCH 0.0000 6 C4 1.9164 2.2586 8.1035 C.2 1 UNCH 0.9060 7 O1 2.6301 2.4744 9.1421 O.2 1 UNCH -0.9000 8 O2 2.1358 2.6031 6.9184 O.3 1 UNCH -0.9000 9 C5 -1.5042 0.0428 7.5063 C.2 1 UNCH 0.1015 10 C6 -2.0135 -1.1257 8.0798 C.2 1 UNCH -0.1500 11 C7 -3.3912 -1.2891 8.2387 C.2 1 UNCH -0.1500 12 C8 -4.2657 -0.2893 7.8153 C.2 1 UNCH -0.1500 13 C9 -3.7646 0.8697 7.2246 C.2 1 UNCH -0.1500 14 C10 -2.3871 1.0335 7.0663 C.2 1 UNCH -0.1500 15 H1 -0.1932 2.4758 8.1803 H 1 UNCH 0.0000 16 H2 -0.6815 1.2570 10.1900 H 1 UNCH 0.0000 17 H3 0.4125 3.3635 10.5934 H 1 UNCH 0.4500 18 H4 0.9643 2.2837 11.7740 H 1 UNCH 0.4500 19 H5 1.8719 2.6342 10.4150 H 1 UNCH 0.4500 20 H6 1.0120 -0.0228 11.5082 H 1 UNCH 0.0000 21 H7 2.1587 0.0796 10.1670 H 1 UNCH 0.0000 22 H8 0.6472 -0.8263 9.9912 H 1 UNCH 0.0000 23 H9 -1.3440 -1.9220 8.3968 H 1 UNCH 0.1500 24 H10 -3.7825 -2.2028 8.6791 H 1 UNCH 0.1500 25 H11 -5.3390 -0.4218 7.9275 H 1 UNCH 0.1500 26 H12 -4.4462 1.6394 6.8709 H 1 UNCH 0.1500 27 H13 -2.0105 1.9298 6.5771 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 6 1 5 2 15 1 6 3 4 1 7 3 5 1 8 3 16 1 9 4 17 1 10 4 18 1 11 4 19 1 12 5 20 1 13 5 21 1 14 5 22 1 15 6 7 2 16 6 8 1 17 9 10 2 18 9 14 1 19 10 11 1 20 10 23 1 21 11 12 2 22 11 24 1 23 12 13 1 24 12 25 1 25 13 14 2 26 13 26 1 27 14 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (2S,3R)-3-AMINO-2-PHENYLTHIOBUTANOIC ACID @MOLECULE GIKTUP 19 20 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.2188 1.7878 5.9046 C.3 1 UNCH 0.6982 2 C2 0.8664 1.5195 5.8635 C.2 1 UNCH -0.0733 3 C3 0.8992 1.6037 4.5286 C.2 1 UNCH -0.1238 4 C4 2.2085 1.6968 3.8152 C.3 1 UNCH 0.6982 5 C5 3.1078 3.7842 4.4796 C.2 1 UNCH -0.0733 6 C6 3.4385 3.2449 5.6586 C.2 1 UNCH -0.1238 7 C7 -0.3445 1.5458 3.7485 C.2 1 UNCH 0.4956 8 C8 4.0740 4.0641 6.6996 C.2 1 UNCH 0.4956 9 O1 1.9976 1.5718 6.6478 O.3 1 UNCH -0.3567 10 O2 2.5067 3.0682 3.4680 O.3 1 UNCH -0.3567 11 O3 3.2219 1.1060 4.6419 O.3 1 UNCH -0.5600 12 O4 -0.3534 1.5587 2.5245 O.2 1 UNCH -0.5700 13 O5 4.4465 3.5961 7.7677 O.2 1 UNCH -0.5700 14 H1 4.0383 1.3607 6.4916 H 1 UNCH 0.0000 15 H2 -0.0207 1.4119 6.4736 H 1 UNCH 0.1500 16 H3 2.1904 1.1207 2.8844 H 1 UNCH 0.0000 17 H4 3.2577 4.8147 4.1858 H 1 UNCH 0.1500 18 H5 -1.2788 1.4832 4.3316 H 1 UNCH 0.0600 19 H6 4.2043 5.1333 6.4615 H 1 UNCH 0.0600 @BOND 1 1 6 1 2 1 9 1 3 1 11 1 4 1 14 1 5 2 3 2 6 2 9 1 7 2 15 1 8 3 4 1 9 3 7 1 10 4 10 1 11 4 11 1 12 4 16 1 13 5 6 2 14 5 10 1 15 5 17 1 16 6 8 1 17 7 12 2 18 7 18 1 19 8 13 2 20 8 19 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,6,9-TRIOXABICYCLO(3.3.1)NONA-3,7-DIENE-4,8-DICARBALDEHYDE @MOLECULE GIMJIV 27 30 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 3.3424 10.2951 9.5582 CL 1 GILY -0.2900 2 CL3 1.6724 12.5083 5.1010 CL 1 GILY -0.2090 3 CL4 4.7247 13.6586 5.4436 CL 1 GILY -0.2900 4 CL11 3.4715 13.6273 8.6356 CL 1 GILY -0.2900 5 N1 2.3525 11.0703 7.1896 N.2 1 GILY -0.6960 6 C1 3.6297 10.8955 7.9391 C.3 1 GILY 0.5360 7 C3 2.7421 11.9124 6.2705 C.2 1 GILY 0.5980 8 C4 4.2057 12.2367 6.3078 C.3 1 GILY 0.3510 9 C5 5.0271 10.9658 5.9784 C.3 1 GILY 0.0000 10 C6 4.7505 10.1047 4.7248 C.3 1 GILY 0.0000 11 C7 5.8587 9.0245 4.6706 C.3 1 GILY 0.0000 12 C8 5.4771 8.0784 5.8321 C.3 1 GILY 0.0000 13 C9 4.1933 8.7288 6.4033 C.3 1 GILY 0.0000 14 C10 4.6278 10.0140 7.1404 C.3 1 GILY 0.0000 15 C11 4.3210 12.2769 7.8394 C.3 1 GILY 0.2900 16 C12 3.5616 9.2129 5.0970 C.3 1 GILY 0.0000 17 H5 6.0973 11.2073 6.0440 H 1 GILY 0.0000 18 H6 4.6493 10.6727 3.7984 H 1 GILY 0.0000 19 H71 5.8275 8.4817 3.7188 H 1 GILY 0.0000 20 H72 6.8647 9.4387 4.7911 H 1 GILY 0.0000 21 H81 5.2667 7.0748 5.4448 H 1 GILY 0.0000 22 H82 6.2779 7.9943 6.5737 H 1 GILY 0.0000 23 H9 3.5874 8.0467 7.0020 H 1 GILY 0.0000 24 H10 5.5056 9.8103 7.7700 H 1 GILY 0.0000 25 H11 5.3550 12.2749 8.2039 H 1 GILY 0.0000 26 H121 2.6070 9.7169 5.2055 H 1 GILY 0.0000 27 H122 3.4048 8.3991 4.3774 H 1 GILY 0.0000 @BOND 1 1 6 1 2 2 7 1 3 3 8 1 4 4 15 1 5 5 6 1 6 5 7 2 7 6 14 1 8 6 15 1 9 7 8 1 10 8 9 1 11 8 15 1 12 9 10 1 13 9 14 1 14 9 17 1 15 10 11 1 16 10 16 1 17 10 18 1 18 11 12 1 19 11 19 1 20 11 20 1 21 12 13 1 22 12 21 1 23 12 22 1 24 13 14 1 25 13 16 1 26 13 23 1 27 14 24 1 28 15 25 1 29 16 26 1 30 16 27 1 @SUBSTRUCTURE 1 GILY 1 @COMMENT COMMENT 2,4,5,11-TETRACHLORO-2,5,7,10-DIMETHANO-3-AZABICYCLO(4.4.0) @MOLECULE GINMUL 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.4438 3.5337 5.4708 S.3 1 UNCH -0.2420 2 O1 4.5352 3.7409 8.2995 O.2 1 UNCH -0.5700 3 O2 1.6355 8.4382 7.3275 O.2 1 UNCH -0.5700 4 O3 2.7423 9.9471 6.0002 O.3 1 UNCH -0.4300 5 N1 2.6413 3.5888 7.0158 N.2 1 UNCH -0.6610 6 N2 2.0470 5.5603 5.7626 N.3 1 UNCH -0.2500 7 C1 3.1345 6.2800 6.2449 C.2 1 UNCH -0.0382 8 C2 3.9741 5.6648 7.0993 C.2 1 UNCH -0.1356 9 C3 3.7347 4.2511 7.5232 C.2 1 UNCH 0.7666 10 C4 1.8933 4.2513 6.2059 C.2 1 UNCH 0.6410 11 C5 0.1113 5.0301 4.6274 C.2 1 UNCH -0.0490 12 C6 1.0409 5.9593 4.8967 C.2 1 UNCH -0.0500 13 C7 3.3965 7.6980 5.7986 C.3 1 UNCH 0.1992 14 C8 2.4795 8.6971 6.4822 C.2 1 UNCH 0.6590 15 C9 1.9409 10.9764 6.5843 C.3 1 UNCH 0.2800 16 H1 4.8517 6.1344 7.5253 H 1 UNCH 0.1500 17 H2 -0.7478 5.1589 3.9839 H 1 UNCH 0.1500 18 H3 1.0385 6.9640 4.4979 H 1 UNCH 0.1500 19 H4 4.4283 7.9864 6.0350 H 1 UNCH 0.0000 20 H5 3.2729 7.7795 4.7130 H 1 UNCH 0.0000 21 H6 0.8815 10.8040 6.3701 H 1 UNCH 0.0000 22 H7 2.1158 11.0322 7.6632 H 1 UNCH 0.0000 23 H8 2.2346 11.9294 6.1358 H 1 UNCH 0.0000 @BOND 1 1 10 1 2 1 11 1 3 2 9 2 4 3 14 2 5 4 14 1 6 4 15 1 7 5 9 am 8 5 10 2 9 6 7 1 10 6 10 am 11 6 12 1 12 7 8 2 13 7 13 1 14 8 9 1 15 8 16 1 16 11 12 2 17 11 17 1 18 12 18 1 19 13 14 1 20 13 19 1 21 13 20 1 22 15 21 1 23 15 22 1 24 15 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT METHYL 7-OXO-7H-1,4-THIAZOLO(3,2-A)PYRIMIDIN-5-YL ACETATE @MOLECULE GIPHES 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 2.2676 2.3320 0.6690 O.2 1 GIPH -0.9000 2 O2 1.6586 2.7789 2.8135 O.3 1 GIPH -0.9000 3 O3 4.8791 0.0982 1.1144 O.2 1 GIPH -0.5700 4 O4 5.0916 1.8347 2.4738 O.3 1 GIPH -0.6500 5 C1 2.2325 2.1022 1.9130 C.2 1 GIPH 0.9060 6 C2 2.9196 0.8192 2.3559 C.3 1 GIPH -0.0450 7 C3 4.3417 0.8720 1.8977 C.2 1 GIPH 0.6590 8 C4 2.8223 0.5694 3.8603 C.3 1 GIPH 0.1435 9 C5 3.3439 -0.7892 4.2831 C.2 1 GIPH -0.1435 10 C6 4.5941 -0.9101 4.9033 C.2 1 GIPH -0.1500 11 C7 5.0764 -2.1632 5.2845 C.2 1 GIPH -0.1500 12 C8 4.3144 -3.3063 5.0477 C.2 1 GIPH -0.1500 13 C9 3.0705 -3.1970 4.4282 C.2 1 GIPH -0.1500 14 C10 2.5874 -1.9445 4.0468 C.2 1 GIPH -0.1500 15 H1 2.4296 -0.0013 1.8146 H 1 GIPH 0.0000 16 H2 1.7766 0.6356 4.1904 H 1 GIPH 0.0000 17 H3 3.3524 1.3507 4.4215 H 1 GIPH 0.0000 18 H4 5.1981 -0.0237 5.0840 H 1 GIPH 0.1500 19 H5 6.0491 -2.2448 5.7603 H 1 GIPH 0.1500 20 H6 4.6921 -4.2815 5.3395 H 1 GIPH 0.1500 21 H7 2.4765 -4.0854 4.2348 H 1 GIPH 0.1500 22 H8 1.6187 -1.8668 3.5576 H 1 GIPH 0.1500 23 H9 5.9304 1.7656 1.9785 H 1 GIPH 0.5000 @BOND 1 1 5 2 2 2 5 1 3 3 7 2 4 4 7 1 5 4 23 1 6 5 6 1 7 6 7 1 8 6 8 1 9 6 15 1 10 8 9 1 11 8 16 1 12 8 17 1 13 9 10 2 14 9 14 1 15 10 11 1 16 10 18 1 17 11 12 2 18 11 19 1 19 12 13 1 20 12 20 1 21 13 14 2 22 13 21 1 23 14 22 1 @SUBSTRUCTURE 1 GIPH 1 @COMMENT COMMENT N-METHYLGUANIDINIUM BENZYLHYDROGENMALONATE @MOLECULE GIRDOA01 34 36 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 3.6285 6.3379 0.9575 P 1 UNCH -0.4129 2 N1 1.7729 4.9320 2.3323 N.3 1 UNCH -0.7496 3 C1 3.0343 5.6567 2.6597 C.3 1 UNCH 0.4556 4 C2 1.0310 5.6171 1.2721 C.3 1 UNCH 0.2700 5 C3 2.0177 5.9360 0.1582 C.3 1 UNCH 0.1669 6 C4 4.0317 4.6898 3.3113 C.3 1 UNCH 0.0000 7 C5 0.9311 4.6427 3.4883 C.3 1 UNCH 0.2700 8 H1 0.2353 4.9736 0.8777 H 1 UNCH 0.0000 9 H2 0.5428 6.5283 1.6372 H 1 UNCH 0.0000 10 H3 2.1694 5.0448 -0.4621 H 1 UNCH 0.0000 11 H4 1.6528 6.7314 -0.4971 H 1 UNCH 0.0000 12 H5 5.0466 5.0973 3.3478 H 1 UNCH 0.0000 13 H6 4.0918 3.7457 2.7557 H 1 UNCH 0.0000 14 H7 3.7438 4.4504 4.3410 H 1 UNCH 0.0000 15 H8 1.4815 4.0981 4.2618 H 1 UNCH 0.0000 16 H9 0.1024 3.9904 3.1891 H 1 UNCH 0.0000 17 H10 0.4953 5.5392 3.9411 H 1 UNCH 0.0000 18 C1B 3.3644 8.0263 1.7332 C.3 1 UNCH 0.4556 19 P1B 2.7701 7.3451 3.4354 P 1 UNCH -0.4129 20 N1B 4.6257 8.7511 2.0606 N.3 1 UNCH -0.7496 21 C4B 2.3670 8.9932 1.0816 C.3 1 UNCH 0.0000 22 C3B 4.3809 7.7470 4.2347 C.3 1 UNCH 0.1669 23 C2B 5.3676 8.0660 3.1208 C.3 1 UNCH 0.2700 24 C5B 5.4675 9.0403 0.9046 C.3 1 UNCH 0.2700 25 H5B 1.3520 8.5857 1.0451 H 1 UNCH 0.0000 26 H6B 2.3068 9.9373 1.6372 H 1 UNCH 0.0000 27 H7B 2.6548 9.2326 0.0519 H 1 UNCH 0.0000 28 H3B 4.2292 8.6382 4.8550 H 1 UNCH 0.0000 29 H4B 4.7458 6.9516 4.8899 H 1 UNCH 0.0000 30 H1B 6.1633 8.7094 3.5152 H 1 UNCH 0.0000 31 H2B 5.8558 7.1547 2.7557 H 1 UNCH 0.0000 32 H8B 4.9171 9.5849 0.1311 H 1 UNCH 0.0000 33 H9B 6.2962 9.6926 1.2038 H 1 UNCH 0.0000 34 H10B 5.9033 8.1438 0.4518 H 1 UNCH 0.0000 @BOND 1 1 3 1 2 1 5 1 3 1 18 1 4 2 3 1 5 2 4 1 6 2 7 1 7 3 6 1 8 3 19 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 10 1 13 5 11 1 14 6 12 1 15 6 13 1 16 6 14 1 17 7 15 1 18 7 16 1 19 7 17 1 20 18 19 1 21 18 20 1 22 18 21 1 23 19 22 1 24 20 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 21 27 1 29 22 23 1 30 22 28 1 31 22 29 1 32 23 30 1 33 23 31 1 34 24 32 1 35 24 33 1 36 24 34 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,3,7,8-TETRAMETHYL-3,8-DIAZA-1,6-DIPHOSPHATRICYCLO(5.3.0.0 @MOLECULE GOHVUU 14 15 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.0068 6.3954 9.3915 N.3 1 UNCH -0.1200 2 C1 2.4388 6.3617 8.0605 C.2 1 UNCH 0.6900 3 N2 1.8599 5.2750 7.4605 N.3 1 UNCH -0.4900 4 C2 1.2266 4.5033 8.3982 C.2 1 UNCH 0.6900 5 N3 1.2329 5.2088 9.6072 N.3 1 UNCH -0.1200 6 C3 1.6932 4.6351 10.7981 C.2 1 UNCH 0.6900 7 N4 2.6150 5.4883 11.3442 N.3 1 UNCH -0.4900 8 C4 2.9054 6.4935 10.4604 C.2 1 UNCH 0.6900 9 O1 3.1649 7.1530 7.4828 O.2 1 UNCH -0.5700 10 O2 0.7274 3.4160 8.1620 O.2 1 UNCH -0.5700 11 O3 1.3409 3.5893 11.3171 O.2 1 UNCH -0.5700 12 O4 3.7783 7.3263 10.6379 O.2 1 UNCH -0.5700 13 H1 2.0439 4.9831 6.5149 H 1 UNCH 0.3700 14 H2 3.1449 5.2941 12.1777 H 1 UNCH 0.3700 @BOND 1 1 2 am 2 1 5 1 3 1 8 am 4 2 3 am 5 2 9 2 6 3 4 am 7 3 13 1 8 4 5 am 9 4 10 2 10 5 6 am 11 6 7 am 12 6 11 2 13 7 8 am 14 7 14 1 15 8 12 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (1,2,4)TRIAZOLO(1,2-A)(1,2,4)TRIAZOLE-1,3,5,7(2H,6H)-TETRON @MOLECULE GOJCIR 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 2.1084 23.5070 -1.1324 O.3 1 GOJB -0.5600 2 C1 2.3485 22.7231 0.0485 C.3 1 GOJB 0.5100 3 H1 1.5422 21.9832 0.1224 H 1 GOJB 0.0000 4 S1 2.3055 23.7623 1.5603 S.3 1 GOJB -0.4600 5 C2 0.4686 24.0670 1.6580 C.3 1 GOJB 0.7500 6 S2 -0.3031 24.1161 -0.0448 S.3 1 GOJB -0.4600 7 C3 1.1593 24.5828 -1.0526 C.3 1 GOJB 0.5100 8 H2 1.6559 25.4269 -0.5611 H 1 GOJB 0.0000 9 C4 3.6766 21.8957 -0.1205 C.3 1 GOJB 0.8700 10 CL1 5.1084 22.9656 -0.3072 CL 1 GOJB -0.2900 11 CL2 3.5689 20.8591 -1.5943 CL 1 GOJB -0.2900 12 CL3 3.9508 20.7965 1.2771 CL 1 GOJB -0.2900 13 CL4 -0.2173 22.5504 2.4299 CL 1 GOJB -0.2900 14 C5 0.1043 25.3389 2.5396 C.3 1 GOJB 0.8700 15 CL5 0.7714 25.2435 4.2212 CL 1 GOJB -0.2900 16 CL6 -1.6837 25.5819 2.7111 CL 1 GOJB -0.2900 17 CL7 0.7582 26.8676 1.8102 CL 1 GOJB -0.2900 18 C6 0.7992 25.0842 -2.5016 C.3 1 GOJB 0.8700 19 CL8 0.0102 23.8008 -3.4785 CL 1 GOJB -0.2900 20 CL9 2.3021 25.5897 -3.3638 CL 1 GOJB -0.2900 21 CL10 -0.2821 26.5220 -2.4448 CL 1 GOJB -0.2900 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 4 1 5 2 9 1 6 4 5 1 7 5 6 1 8 5 13 1 9 5 14 1 10 6 7 1 11 7 8 1 12 7 18 1 13 9 10 1 14 9 11 1 15 9 12 1 16 14 15 1 17 14 16 1 18 14 17 1 19 18 19 1 20 18 20 1 21 18 21 1 @SUBSTRUCTURE 1 GOJB 1 @COMMENT COMMENT TRANS-4-CHLORO-2,4,6-TRIS(TRICHLOROMETHYL)-1-OXA-3,5-DITHIA @MOLECULE GOJKIZ 20 21 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.1260 0.6673 12.4257 C.2 1 UNCH 0.4115 2 N1 2.7732 -0.6012 12.7844 N.2 1 UNCH -0.6200 3 C2 3.7273 -1.4244 13.2765 C.2 1 UNCH 0.1600 4 C3 5.0527 -1.0602 13.4308 C.2 1 UNCH -0.1500 5 C4 5.4248 0.2224 13.0488 C.2 1 UNCH -0.1500 6 C5 4.4486 1.0875 12.5336 C.2 1 UNCH 0.1330 7 S1 1.7548 1.6386 11.8412 S.3 1 UNCH -0.1565 8 C6 1.6329 2.8618 13.0746 C.2 1 UNCH 0.5710 9 N2 0.6827 3.8019 13.0364 N.2 1 UNCH -0.7068 10 N3 0.9802 4.5330 14.1206 N.3 1 UNCH 0.2996 11 C7 2.0666 4.0342 14.7651 C.2 1 UNCH 0.0365 12 N4 2.5041 2.9743 14.1273 N.2 1 UNCH -0.5653 13 N5 4.8733 2.3994 12.1006 N.2 1 UNCH 0.9070 14 O1 5.5919 3.0462 12.8769 O.3 1 UNCH -0.5200 15 O2 4.5609 2.7582 10.9578 O.2 1 UNCH -0.5200 16 H1 3.3816 -2.4173 13.5533 H 1 UNCH 0.1500 17 H2 5.7771 -1.7602 13.8338 H 1 UNCH 0.1500 18 H3 6.4605 0.5398 13.1472 H 1 UNCH 0.1500 19 H4 0.4117 5.3412 14.3484 H 1 UNCH 0.2700 20 H5 2.4818 4.4716 15.6619 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 3 16 1 7 4 5 1 8 4 17 1 9 5 6 2 10 5 18 1 11 6 13 1 12 7 8 1 13 8 9 2 14 8 12 am 15 9 10 1 16 10 11 am 17 10 19 1 18 11 12 2 19 11 20 1 20 13 14 1 21 13 15 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (3-NITRO-2-PYRIDYL)-3-THIO-1H-1,2,4-TRIAZOLE (ANTITHYROID D @MOLECULE GUANCH01 17 18 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.7020 5.5248 17.7081 O.2 1 GUAN -0.5700 2 N1 2.0991 7.2604 17.2051 N.3 1 GUAN -0.4900 3 N2 3.1349 8.7117 18.7681 N.2 1 GUAN -0.5880 4 N3 1.1753 6.4576 20.6548 N.2 1 GUAN -0.7000 5 N4 2.4718 8.1248 21.0298 N.3 1 GUAN -0.7000 6 N5 3.5373 8.9421 16.5137 N.3 1 GUAN -0.8500 7 C1 2.9256 8.3149 17.5440 C.2 1 GUAN 0.5600 8 C2 2.4605 7.9670 19.6665 C.2 1 GUAN 0.4880 9 C3 1.6320 6.9022 19.4239 C.2 1 GUAN 0.2770 10 C4 1.3966 6.4584 18.0943 C.2 1 GUAN 0.7030 11 C5 1.6992 7.2133 21.6240 C.2 1 GUAN 0.6500 12 H3 2.0224 6.9906 16.2332 H 1 GUAN 0.3700 13 H4 0.5416 5.6697 20.7822 H 1 GUAN 0.4500 14 H5 1.5295 7.1062 22.6892 H 1 GUAN 0.1500 15 H6 3.0128 8.8460 21.4976 H 1 GUAN 0.4500 16 H7 3.1004 8.9592 15.5994 H 1 GUAN 0.4000 17 H8 3.9936 9.8201 16.7506 H 1 GUAN 0.4000 @BOND 1 1 10 2 2 2 12 1 3 2 10 am 4 2 7 am 5 3 8 1 6 3 7 2 7 4 13 1 8 4 11 2 9 4 9 1 10 5 15 1 11 5 11 am 12 5 8 1 13 6 17 1 14 6 16 1 15 6 7 am 16 8 9 2 17 9 10 1 18 11 14 1 @SUBSTRUCTURE 1 GUAN 1 @COMMENT COMMENT GUANINE HYDROCHLORIDE MONOHYDRATE @MOLECULE HYTPRD01 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.6171 7.2158 1.5281 S.2 1 HQOX -0.3800 2 C1 3.6893 7.1786 0.1135 C.2 1 HQOX 0.3538 3 C2 2.5855 6.1843 0.0402 C.2 1 HQOX 0.0862 4 C3 2.7915 4.8989 -0.4741 C.2 1 HQOX 0.0825 5 O1 4.0204 4.5387 -0.9495 O.3 1 HQOX -0.5325 6 C4 1.7357 3.9886 -0.5159 C.2 1 HQOX -0.1500 7 C5 0.4751 4.3649 -0.0435 C.2 1 HQOX -0.1500 8 C6 0.2669 5.6465 0.4697 C.2 1 HQOX -0.1500 9 C7 1.3206 6.5594 0.5135 C.2 1 HQOX -0.1500 10 N1 3.8413 8.0545 -0.9808 N.3 1 HQOX -0.6602 11 C8 4.9440 9.0217 -1.0829 C.3 1 HQOX 0.3001 12 C9 5.9527 8.5567 -2.1326 C.3 1 HQOX 0.0000 13 C10 5.2702 8.3219 -3.4818 C.3 1 HQOX 0.0000 14 C11 4.0574 7.3998 -3.3414 C.3 1 HQOX 0.0000 15 C12 3.1119 7.8942 -2.2467 C.3 1 HQOX 0.3001 16 H1 4.0309 3.5818 -1.1134 H 1 HQOX 0.4500 17 H4 1.8723 2.9879 -0.9146 H 1 HQOX 0.1500 18 H5 -0.3487 3.6553 -0.0740 H 1 HQOX 0.1500 19 H6 -0.7148 5.9324 0.8398 H 1 HQOX 0.1500 20 H7 1.1618 7.5556 0.9184 H 1 HQOX 0.1500 21 H81 5.4506 9.1833 -0.1299 H 1 HQOX 0.0000 22 H82 4.5089 9.9853 -1.3753 H 1 HQOX 0.0000 23 H91 6.4248 7.6237 -1.8008 H 1 HQOX 0.0000 24 H92 6.7469 9.3029 -2.2441 H 1 HQOX 0.0000 25 H101 5.9854 7.8914 -4.1913 H 1 HQOX 0.0000 26 H102 4.9466 9.2847 -3.8961 H 1 HQOX 0.0000 27 H111 4.4036 6.3879 -3.0995 H 1 HQOX 0.0000 28 H112 3.5240 7.3409 -4.2964 H 1 HQOX 0.0000 29 H121 2.2640 7.2129 -2.1596 H 1 HQOX 0.0000 30 H122 2.7017 8.8755 -2.5147 H 1 HQOX 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 10 1 4 3 4 1 5 3 9 2 6 4 5 1 7 4 6 2 8 5 16 1 9 6 7 1 10 6 17 1 11 7 8 2 12 7 18 1 13 8 9 1 14 8 19 1 15 9 20 1 16 10 11 1 17 10 15 1 18 11 12 1 19 11 21 1 20 11 22 1 21 12 13 1 22 12 23 1 23 12 24 1 24 13 14 1 25 13 25 1 26 13 26 1 27 14 15 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 @SUBSTRUCTURE 1 HQOX 1 @COMMENT COMMENT 1-(2'-HYDROXYTHIOBENZOYL)-PIPERIDINE (NEUTRON STUDY, AT 20 @MOLECULE ISTZCN10 12 13 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.6611 4.2955 -2.0894 S.3 1 UNCH -0.0550 2 S2 6.3051 4.7144 -0.9305 S.3 1 UNCH 0.0000 3 S3 7.1469 2.8829 -0.5575 S.3 1 UNCH 0.0000 4 S4 5.9657 2.0524 0.8975 S.3 1 UNCH 0.0000 5 S5 4.2937 1.4096 -0.1081 S.3 1 UNCH -0.0550 6 S6 1.4084 4.4724 0.4312 S.3 1 UNCH 0.1807 7 N1 2.4830 4.9631 -0.7261 N.2 1 UNCH -0.5095 8 N2 1.2159 1.2674 2.4515 N.1 1 UNCH -0.5571 9 C1 3.3992 4.0095 -0.8904 C.2 1 UNCH 0.3438 10 C2 3.2488 2.8323 -0.0806 C.2 1 UNCH 0.0550 11 C3 2.1362 2.9587 0.7305 C.2 1 UNCH 0.0600 12 C4 1.6297 2.0265 1.6778 C.1 1 UNCH 0.5371 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 10 1 7 6 7 1 8 6 11 1 9 7 9 2 10 8 12 3 11 9 10 1 12 10 11 2 13 11 12 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 8-CYANOISOTHIAZOLOPENTATHIEPIN @MOLECULE JABGAU 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 7.4676 2.0705 1.5274 S.3 1 JABC -0.2420 2 S2 8.5769 -0.3702 0.1326 S.2 1 JABC -0.3800 3 C1 8.7852 0.9336 1.1548 C.2 1 JABC 0.5810 4 N1 9.9380 1.3782 1.8295 N.3 1 JABC -0.2860 5 C2 9.7654 2.5696 2.5382 C.2 1 JABC -0.0292 6 C3 8.5187 3.0570 2.4830 C.2 1 JABC -0.0490 7 C4 11.1836 0.7032 1.7206 C.2 1 JABC 0.1170 8 C5 11.4439 -0.4945 2.4232 C.2 1 JABC -0.1435 9 C6 12.6909 -1.1367 2.2328 C.2 1 JABC -0.1435 10 C7 13.6573 -0.5481 1.4003 C.2 1 JABC -0.1500 11 C8 13.3985 0.6495 0.7396 C.2 1 JABC -0.1500 12 C9 12.1653 1.2722 0.8969 C.2 1 JABC -0.1500 13 C10 13.0279 -2.4308 2.9256 C.3 1 JABC 0.1435 14 C11 10.4223 -1.1016 3.3522 C.3 1 JABC 0.1435 15 C12 10.8775 3.1910 3.3198 C.3 1 JABC 0.1382 16 H1 14.6240 -1.0277 1.2578 H 1 JABC 0.1500 17 H2 14.1531 1.0890 0.0929 H 1 JABC 0.1500 18 H3 11.9620 2.1943 0.3581 H 1 JABC 0.1500 19 H4 8.1747 3.9565 2.9756 H 1 JABC 0.1500 20 H5 9.6457 -0.3899 3.6460 H 1 JABC 0.0000 21 H6 10.8947 -1.4285 4.2844 H 1 JABC 0.0000 22 H7 9.9425 -1.9610 2.8742 H 1 JABC 0.0000 23 H8 11.3037 2.4753 4.0303 H 1 JABC 0.0000 24 H9 10.5245 4.0518 3.8986 H 1 JABC 0.0000 25 H10 11.6711 3.5486 2.6568 H 1 JABC 0.0000 26 H11 12.2283 -3.1647 2.7829 H 1 JABC 0.0000 27 H12 13.1803 -2.2572 3.9953 H 1 JABC 0.0000 28 H13 13.9446 -2.8744 2.5222 H 1 JABC 0.0000 @BOND 1 1 3 1 2 1 6 1 3 2 3 2 4 3 4 1 5 4 5 1 6 4 7 1 7 5 6 2 8 5 15 1 9 6 19 1 10 7 8 2 11 7 12 1 12 8 9 1 13 8 14 1 14 9 10 2 15 9 13 1 16 10 11 1 17 10 16 1 18 11 12 2 19 11 17 1 20 12 18 1 21 13 26 1 22 13 27 1 23 13 28 1 24 14 20 1 25 14 21 1 26 14 22 1 27 15 23 1 28 15 24 1 29 15 25 1 @SUBSTRUCTURE 1 JABC 1 @COMMENT COMMENT 3-(2',3'-DIMETHYLPHENYL)-4-METHYL-(CDELTA-4--THIAZOLINE-2-T @MOLECULE JADLIJ 14 15 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 6.7195 5.7264 -0.5453 CL 1 JADL -0.1770 2 S1 2.5995 2.9110 1.6858 S.3 1 JADL -0.1015 3 S2 2.6789 0.9089 2.0732 S.3 1 JADL -0.1410 4 S3 4.9934 -0.9181 1.5330 S.2 1 JADL -0.3800 5 C1 4.3215 0.6165 1.4797 C.2 1 JADL 0.4348 6 C2 4.9865 1.8411 0.9584 C.2 1 JADL 0.0862 7 C3 6.2851 1.8721 0.4344 C.2 1 JADL -0.1500 8 C4 6.8167 3.0793 -0.0301 C.2 1 JADL -0.1500 9 C5 6.0553 4.2474 0.0289 C.2 1 JADL 0.1770 10 C6 4.7627 4.2263 0.5485 C.2 1 JADL -0.1500 11 C7 4.2331 3.0214 1.0117 C.2 1 JADL 0.1015 12 H1 6.8986 0.9762 0.3774 H 1 JADL 0.1500 13 H2 7.8257 3.1016 -0.4369 H 1 JADL 0.1500 14 H3 4.1759 5.1405 0.5910 H 1 JADL 0.1500 @BOND 1 1 9 1 2 2 11 1 3 2 3 1 4 3 5 1 5 4 5 2 6 5 6 1 7 6 11 2 8 6 7 1 9 7 12 1 10 7 8 2 11 8 13 1 12 8 9 1 13 9 10 2 14 10 14 1 15 10 11 1 @SUBSTRUCTURE 1 JADL 1 @COMMENT COMMENT 6-CHLORO-1,2-BENZODITHIOLE-3-THIONE @MOLECULE JADXER 39 41 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 2.4058 -0.2380 2.8100 O.3 1 JADX -0.2960 2 O2 0.0361 1.0850 1.7326 O.3 1 JADX -0.5200 3 O3 1.6273 1.7523 0.3571 O.2 1 JADX -0.5200 4 O4 3.5726 -2.4947 1.4904 O.3 1 JADX -0.5600 5 O5 5.4831 -2.6273 0.1434 O.3 1 JADX -0.5600 6 O6 6.0972 0.9799 0.6462 O.3 1 JADX -0.5600 7 O7 6.6336 0.6458 -1.6085 O.3 1 JADX -0.5600 8 N1 1.1327 0.9661 1.1749 N.2 1 JADX 0.8750 9 C1 1.8965 -0.2454 1.4630 C.3 1 JADX 0.2130 10 C2 3.3697 -0.1103 1.7500 C.3 1 JADX -0.0470 11 C3 4.3084 -1.2654 1.6121 C.3 1 JADX 0.3750 12 C4 5.1430 -1.2469 0.3385 C.3 1 JADX 0.2800 13 C5 6.4159 -0.4009 0.4400 C.3 1 JADX 0.2800 14 C6 7.2184 -0.4073 -0.8433 C.3 1 JADX 0.2800 15 C7 4.4032 -3.3694 0.7194 C.3 1 JADX 0.5600 16 C8 4.9825 -4.4443 1.6294 C.3 1 JADX 0.0000 17 C9 3.5622 -3.9792 -0.3944 C.3 1 JADX 0.0000 18 C10 6.2256 1.6158 -0.6373 C.3 1 JADX 0.5600 19 C11 4.8799 2.1923 -1.0545 C.3 1 JADX 0.0000 20 C12 7.2796 2.7138 -0.5320 C.3 1 JADX 0.0000 21 H1 1.4607 -1.1516 1.0757 H 1 JADX 0.1000 22 H2 3.8545 0.8524 1.6665 H 1 JADX 0.1000 23 H3 4.9412 -1.3491 2.5040 H 1 JADX 0.0000 24 H4 4.5267 -0.9306 -0.5129 H 1 JADX 0.0000 25 H7 8.2664 -0.1473 -0.6561 H 1 JADX 0.0000 26 H8 5.5879 -3.9904 2.4225 H 1 JADX 0.0000 27 H9 4.1905 -5.0216 2.1176 H 1 JADX 0.0000 28 H11 4.1628 -4.6357 -1.0326 H 1 JADX 0.0000 29 H12 3.1480 -3.1935 -1.0368 H 1 JADX 0.0000 30 H13 2.7159 -4.5444 0.0099 H 1 JADX 0.0000 31 H14 4.1333 1.3969 -1.1516 H 1 JADX 0.0000 32 H15 4.5030 2.9023 -0.3111 H 1 JADX 0.0000 33 H16 4.9450 2.6898 -2.0279 H 1 JADX 0.0000 34 H17 7.4431 3.2008 -1.4990 H 1 JADX 0.0000 35 H18 6.9927 3.4687 0.2077 H 1 JADX 0.0000 36 H19 8.2424 2.3007 -0.2108 H 1 JADX 0.0000 37 H5 7.0329 -0.7654 1.2691 H 1 JADX 0.0000 38 H6 7.1878 -1.3479 -1.3992 H 1 JADX 0.0000 39 H10 5.6361 -5.1256 1.0747 H 1 JADX 0.0000 @BOND 1 1 10 1 2 1 9 1 3 2 8 1 4 3 8 2 5 4 15 1 6 4 11 1 7 5 15 1 8 5 12 1 9 6 18 1 10 6 13 1 11 7 18 1 12 7 14 1 13 8 9 1 14 9 21 1 15 9 10 1 16 10 22 1 17 10 11 1 18 11 23 1 19 11 12 1 20 12 24 1 21 12 13 1 22 13 37 1 23 13 14 1 24 14 38 1 25 14 25 1 26 15 17 1 27 15 16 1 28 16 39 1 29 16 27 1 30 16 26 1 31 17 30 1 32 17 29 1 33 17 28 1 34 18 20 1 35 18 19 1 36 19 33 1 37 19 32 1 38 19 31 1 39 20 36 1 40 20 35 1 41 20 34 1 @SUBSTRUCTURE 1 JADX 1 @COMMENT COMMENT 1,2-ANHYDRO-3,4.5,6-DI-O-ISOPROPYLIDENE-1-C-NITRO-D-MANNITO @MOLECULE JAHKOS 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 9.0185 0.4479 0.7283 S.1 1 JAGT 1.1718 2 O1 7.6513 0.5824 1.1951 O.2 1 JAGT -0.6500 3 O2 9.4230 1.0391 -0.5331 O.2 1 JAGT -0.6500 4 O3 10.7860 -1.5558 0.5838 O.3 1 JAGT -0.2960 5 C1 9.3784 -1.3142 0.6724 C.3 1 JAGT 0.0760 6 C2 10.0032 -1.8201 -0.6045 C.3 1 JAGT 0.0800 7 C3 8.6630 -2.1335 1.6757 C.3 1 JAGT 0.0950 8 C4 10.0868 1.0802 1.9934 C.3 1 JAGT 0.1052 9 C5 9.8225 -3.2554 -1.0278 C.2 1 JAGT -0.0320 10 C6 10.8608 -4.1948 -0.9142 C.2 1 JAGT -0.1500 11 C7 10.6877 -5.5227 -1.3126 C.2 1 JAGT -0.1500 12 C8 9.4683 -5.9375 -1.8398 C.2 1 JAGT -0.1500 13 C9 8.4255 -5.0250 -1.9706 C.2 1 JAGT -0.1500 14 C10 8.6041 -3.6983 -1.5705 C.2 1 JAGT -0.1500 15 H1 10.1443 -1.1215 -1.4246 H 1 JAGT 0.1000 16 H2 7.6003 -2.2084 1.4240 H 1 JAGT 0.0000 17 H3 8.7478 -1.6980 2.6765 H 1 JAGT 0.0000 18 H4 9.0617 -3.1517 1.7345 H 1 JAGT 0.0000 19 H5 11.1251 0.9278 1.6941 H 1 JAGT 0.0000 20 H6 9.8733 0.5646 2.9310 H 1 JAGT 0.0000 21 H7 9.8868 2.1483 2.1034 H 1 JAGT 0.0000 22 H8 11.8214 -3.8859 -0.5059 H 1 JAGT 0.1500 23 H9 11.5067 -6.2302 -1.2122 H 1 JAGT 0.1500 24 H10 9.3321 -6.9696 -2.1519 H 1 JAGT 0.1500 25 H11 7.4730 -5.3431 -2.3869 H 1 JAGT 0.1500 26 H12 7.7785 -2.9982 -1.6864 H 1 JAGT 0.1500 @BOND 1 1 2 2 2 1 3 2 3 1 5 1 4 1 8 1 5 4 5 1 6 4 6 1 7 5 6 1 8 5 7 1 9 6 9 1 10 6 15 1 11 7 16 1 12 7 17 1 13 7 18 1 14 8 19 1 15 8 20 1 16 8 21 1 17 9 10 2 18 9 14 1 19 10 11 1 20 10 22 1 21 11 12 2 22 11 23 1 23 12 13 1 24 12 24 1 25 13 14 2 26 13 25 1 27 14 26 1 @SUBSTRUCTURE 1 JAGT 1 @COMMENT COMMENT E-1,2-EPOXY-2-METHYLSULFONYL-1-PHENYLPROPANE @MOLECULE JAHTOB 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 6.5034 15.5914 -3.0087 C.2 1 UNCH 0.0367 2 C2 5.8485 16.2751 -2.1109 C.2 1 UNCH -0.0684 3 C3 7.3193 16.4213 -2.1807 C.3 1 UNCH -0.1100 4 C4 7.8801 17.6858 -2.7636 C.3 1 UNCH 0.0950 5 C5 8.1487 15.7727 -1.1107 C.3 1 UNCH 0.0950 6 C6 5.2623 14.2449 -4.3656 C.3 1 UNCH 0.2800 7 C7 4.6943 16.7201 -1.4083 C.2 1 UNCH 0.0284 8 C8 4.8257 17.6422 -0.3623 C.2 1 UNCH -0.1500 9 C9 3.7015 18.0896 0.3382 C.2 1 UNCH -0.1500 10 C10 2.4389 17.6145 -0.0065 C.2 1 UNCH 0.1770 11 C11 2.2925 16.6974 -1.0443 C.2 1 UNCH -0.1500 12 C12 3.4193 16.2521 -1.7429 C.2 1 UNCH -0.1500 13 O1 6.5446 14.7377 -4.0035 O.3 1 UNCH -0.3567 14 CL1 1.0536 18.1628 0.8532 CL 1 UNCH -0.1770 15 H1 8.0140 18.4393 -1.9796 H 1 UNCH 0.0000 16 H2 7.2340 18.1210 -3.5354 H 1 UNCH 0.0000 17 H3 8.8581 17.4938 -3.2185 H 1 UNCH 0.0000 18 H4 9.1368 15.5085 -1.5033 H 1 UNCH 0.0000 19 H5 8.2916 16.4612 -0.2706 H 1 UNCH 0.0000 20 H6 7.6922 14.8572 -0.7157 H 1 UNCH 0.0000 21 H7 4.6103 15.0577 -4.7041 H 1 UNCH 0.0000 22 H8 5.3899 13.5448 -5.1967 H 1 UNCH 0.0000 23 H9 4.8005 13.7024 -3.5332 H 1 UNCH 0.0000 24 H10 5.8064 18.0216 -0.0825 H 1 UNCH 0.1500 25 H11 3.8199 18.8051 1.1472 H 1 UNCH 0.1500 26 H12 1.3083 16.3250 -1.3154 H 1 UNCH 0.1500 27 H13 3.2864 15.5365 -2.5495 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 1 3 1 3 1 13 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 4 15 1 9 4 16 1 10 4 17 1 11 5 18 1 12 5 19 1 13 5 20 1 14 6 13 1 15 6 21 1 16 6 22 1 17 6 23 1 18 7 8 2 19 7 12 1 20 8 9 1 21 8 24 1 22 9 10 2 23 9 25 1 24 10 11 1 25 10 14 1 26 11 12 2 27 11 26 1 28 12 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-P-CHLOROPHENYL-3,3-DIMETHYL-1-METHOXYCYCLOPROPENE (AT 120 @MOLECULE JAHYEW 24 25 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 2.3097 7.6805 3.1825 CL 1 JAHT -0.2900 2 CL2 2.7939 11.0409 3.1267 CL 1 JAHT -0.2900 3 CL3 5.1725 9.4937 3.3977 CL 1 JAHT -0.2900 4 N1 4.4014 10.5228 1.0501 N.3 1 JAHT -0.8100 5 C1 3.3448 10.9785 0.1251 C.3 1 JAHT 0.2700 6 C2 2.3027 9.9300 -0.2813 C.3 1 JAHT 0.0000 7 C3 1.8896 8.9833 0.8481 C.3 1 JAHT 0.0000 8 C4 3.0504 8.5754 1.7900 C.3 1 JAHT 0.2900 9 C5 4.0252 7.5942 1.0914 C.3 1 JAHT 0.0000 10 C6 4.8997 8.2407 0.0146 C.3 1 JAHT 0.0000 11 C7 5.3759 9.6573 0.3565 C.3 1 JAHT 0.2700 12 C8 3.8270 9.8479 2.2392 C.3 1 JAHT 0.8500 13 H1 2.8223 11.8342 0.5694 H 1 JAHT 0.0000 14 H2 3.8004 11.3990 -0.7811 H 1 JAHT 0.0000 15 H3 1.4091 10.4430 -0.6589 H 1 JAHT 0.0000 16 H4 2.6684 9.3495 -1.1327 H 1 JAHT 0.0000 17 H5 1.1001 9.4817 1.4265 H 1 JAHT 0.0000 18 H6 1.4161 8.0938 0.4126 H 1 JAHT 0.0000 19 H7 4.6949 7.1434 1.8360 H 1 JAHT 0.0000 20 H8 3.4744 6.7550 0.6471 H 1 JAHT 0.0000 21 H9 5.7753 7.6029 -0.1614 H 1 JAHT 0.0000 22 H10 4.3654 8.2457 -0.9394 H 1 JAHT 0.0000 23 H11 6.2858 9.5814 0.9640 H 1 JAHT 0.0000 24 H12 5.7217 10.1493 -0.5622 H 1 JAHT 0.0000 @BOND 1 1 8 1 2 2 12 1 3 3 12 1 4 4 5 1 5 4 11 1 6 4 12 1 7 5 6 1 8 5 13 1 9 5 14 1 10 6 7 1 11 6 15 1 12 6 16 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 1 17 8 12 1 18 9 10 1 19 9 19 1 20 9 20 1 21 10 11 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 @SUBSTRUCTURE 1 JAHT 1 @COMMENT COMMENT 5,9,9-TRICHLORO-1-AZABICYCLO(3.3.1)NONANE @MOLECULE JAKGUX 24 26 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 4.2971 1.7644 7.7176 P 1 UNCH -0.3488 2 P2 1.0849 1.3896 8.1658 P 1 UNCH -0.3488 3 C1 3.4597 2.5557 9.1386 C.2 1 UNCH 0.0150 4 C2 2.0616 2.4505 9.2915 C.2 1 UNCH 0.0150 5 C3 1.4292 3.1130 10.3498 C.2 1 UNCH -0.1500 6 C4 2.1767 3.8761 11.2482 C.2 1 UNCH -0.1500 7 C5 3.5587 3.9785 11.0982 C.2 1 UNCH -0.1500 8 C6 4.1995 3.3227 10.0458 C.2 1 UNCH -0.1500 9 C7 3.6093 0.0467 7.8095 C.3 1 UNCH 0.1669 10 C8 2.1725 -0.1119 8.3085 C.3 1 UNCH 0.1669 11 C9 3.1460 2.4210 6.4131 C.3 1 UNCH 0.1669 12 C10 1.6875 1.9727 6.5138 C.3 1 UNCH 0.1669 13 H1 0.3535 3.0338 10.4881 H 1 UNCH 0.1500 14 H2 1.6797 4.3874 12.0686 H 1 UNCH 0.1500 15 H3 4.1389 4.5734 11.7988 H 1 UNCH 0.1500 16 H4 5.2768 3.4227 9.9360 H 1 UNCH 0.1500 17 H5 4.2694 -0.5596 8.4413 H 1 UNCH 0.0000 18 H6 3.6885 -0.3850 6.8037 H 1 UNCH 0.0000 19 H7 1.6976 -0.9413 7.7713 H 1 UNCH 0.0000 20 H8 2.1852 -0.4105 9.3646 H 1 UNCH 0.0000 21 H9 3.5376 2.1428 5.4276 H 1 UNCH 0.0000 22 H10 3.1933 3.5167 6.4532 H 1 UNCH 0.0000 23 H11 1.0436 2.7944 6.1783 H 1 UNCH 0.0000 24 H12 1.5143 1.1553 5.8023 H 1 UNCH 0.0000 @BOND 1 1 3 1 2 1 9 1 3 1 11 1 4 2 4 1 5 2 10 1 6 2 12 1 7 3 4 2 8 3 8 1 9 4 5 1 10 5 6 2 11 5 13 1 12 6 7 1 13 6 14 1 14 7 8 2 15 7 15 1 16 8 16 1 17 9 10 1 18 9 17 1 19 9 18 1 20 10 19 1 21 10 20 1 22 11 12 1 23 11 21 1 24 11 22 1 25 12 23 1 26 12 24 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,8-DIPHOSPHATRICYLO(6.2.2.0-2,7-)DODECA-2(7),3,5-TRIENE @MOLECULE JAKJOU 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 5.4082 2.6692 6.1667 C.2 1 JAKJ 0.1000 2 C2 5.1499 1.4203 5.5313 C.2 1 JAKJ 0.3020 3 C3 3.9162 0.7718 5.7193 C.2 1 JAKJ -0.1500 4 C4 2.9201 1.3290 6.5285 C.2 1 JAKJ -0.1435 5 C5 3.1535 2.5721 7.1177 C.2 1 JAKJ -0.1500 6 C6 4.3732 3.2340 6.9314 C.2 1 JAKJ -0.1500 7 N1 6.6056 3.3822 5.9150 N.3 1 JAKJ -0.8691 8 C7 7.0978 4.2984 6.9293 C.3 1 JAKJ 0.3691 9 N2 6.0669 0.8049 4.6954 N.2 1 JAKJ -0.1402 10 O1 7.1248 0.5286 5.2758 O.2 1 JAKJ -0.1618 11 C8 1.5991 0.6392 6.6958 C.3 1 JAKJ 0.1435 12 H1 8.1023 4.6332 6.6508 H 1 JAKJ 0.0000 13 H2 7.1670 3.8131 7.9085 H 1 JAKJ 0.0000 14 H3 6.4701 5.1919 7.0016 H 1 JAKJ 0.0000 15 H4 1.7194 -0.4485 6.6567 H 1 JAKJ 0.0000 16 H5 1.1521 0.8815 7.6657 H 1 JAKJ 0.0000 17 H6 0.9120 0.9486 5.9023 H 1 JAKJ 0.0000 18 H7 7.3335 2.7371 5.5989 H 1 JAKJ 0.4000 19 H8 3.7359 -0.1811 5.2245 H 1 JAKJ 0.1500 20 H9 2.3817 3.0481 7.7198 H 1 JAKJ 0.1500 21 H10 4.4890 4.2135 7.3860 H 1 JAKJ 0.1500 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 9 1 5 2 3 1 6 3 19 1 7 3 4 2 8 4 11 1 9 4 5 1 10 5 20 1 11 5 6 2 12 6 21 1 13 7 18 1 14 7 8 1 15 8 14 1 16 8 13 1 17 8 12 1 18 9 10 2 19 11 17 1 20 11 16 1 21 11 15 1 @SUBSTRUCTURE 1 JAKJ 1 @COMMENT COMMENT 4,N-DIMETHYL-2-NITROSOANILINE @MOLECULE JALSOE 28 30 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.4462 3.1964 11.5966 S.1 1 JALS 0.2123 2 S2 3.1577 2.0399 10.5115 S.2 1 JALS -0.7000 3 O1 4.3589 4.6772 11.3112 O.2 1 JALS -0.6000 4 C1 3.7921 3.0944 13.3341 C.3 1 JALS 0.0877 5 C2 4.7486 3.9412 14.2143 C.3 1 JALS 0.0000 6 C3 4.2948 3.8953 15.6847 C.3 1 JALS 0.0000 7 C4 4.3130 2.4384 16.1729 C.3 1 JALS 0.0000 8 C5 3.3714 1.5845 15.3092 C.3 1 JALS 0.0000 9 C6 3.8376 1.6381 13.8409 C.3 1 JALS 0.0000 10 C7 2.3678 3.6672 13.4511 C.3 1 JALS 0.0000 11 C8 1.9096 3.6085 14.9226 C.3 1 JALS 0.0000 12 C9 2.8639 4.4490 15.7873 C.3 1 JALS 0.0000 13 C10 1.9420 2.1477 15.4076 C.3 1 JALS 0.0000 14 H4 5.7800 3.5704 14.1401 H 1 JALS 0.0000 15 H5 4.7698 4.9883 13.8844 H 1 JALS 0.0000 16 H7 4.9706 4.4999 16.2998 H 1 JALS 0.0000 17 H8 4.0037 2.3912 17.2242 H 1 JALS 0.0000 18 H9 5.3332 2.0387 16.1228 H 1 JALS 0.0000 19 H10 3.3853 0.5474 15.6628 H 1 JALS 0.0000 20 H11 4.8522 1.2257 13.7613 H 1 JALS 0.0000 21 H12 3.1865 0.9814 13.2531 H 1 JALS 0.0000 22 H13 2.3270 4.7060 13.0993 H 1 JALS 0.0000 23 H14 1.6515 3.1030 12.8433 H 1 JALS 0.0000 24 H15 0.8909 4.0034 15.0067 H 1 JALS 0.0000 25 H16 2.8425 5.4957 15.4597 H 1 JALS 0.0000 26 H17 2.5316 4.4358 16.8326 H 1 JALS 0.0000 27 H18 1.5898 2.0915 16.4450 H 1 JALS 0.0000 28 H19 1.2570 1.5382 14.8056 H 1 JALS 0.0000 @BOND 1 1 4 1 2 1 3 2 3 1 2 2 4 4 10 1 5 4 9 1 6 4 5 1 7 5 15 1 8 5 14 1 9 5 6 1 10 6 16 1 11 6 12 1 12 6 7 1 13 7 18 1 14 7 17 1 15 7 8 1 16 8 19 1 17 8 13 1 18 8 9 1 19 9 21 1 20 9 20 1 21 10 23 1 22 10 22 1 23 10 11 1 24 11 24 1 25 11 13 1 26 11 12 1 27 12 26 1 28 12 25 1 29 13 28 1 30 13 27 1 @SUBSTRUCTURE 1 JALS 1 @COMMENT COMMENT S-BENZYLTHIURONIUM ADAMANTANETHIOSULFINATE @MOLECULE JAMREU 52 53 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 12.7887 13.7509 2.4169 N.2 1 JAMR -0.9667 2 N2 10.9294 13.4017 1.1209 N.3 1 JAMR -0.9667 3 C1 11.5768 14.1542 2.0155 C.2 1 JAMR 1.2000 4 N3 11.0927 15.3159 2.4895 N.3 1 JAMR -0.8277 5 C2 9.7343 15.7356 2.4733 C.2 1 JAMR 0.3110 6 C3 9.4865 17.1071 2.5596 C.2 1 JAMR -0.1500 7 C4 8.1739 17.5922 2.5718 C.2 1 JAMR -0.1500 8 C5 7.0883 16.7084 2.5201 C.2 1 JAMR 0.0862 9 C6 7.3389 15.3308 2.4663 C.2 1 JAMR -0.1500 10 C7 8.6557 14.8487 2.4511 C.2 1 JAMR -0.1500 11 C8 5.7128 17.2844 2.5389 C.2 1 JAMR 0.6338 12 O1 5.5059 18.4868 2.5726 O.2 1 JAMR -0.5700 13 O2 4.7856 16.2621 2.5138 O.3 1 JAMR -0.2325 14 C9 3.4395 16.6500 2.5185 C.2 1 JAMR 0.0825 15 C10 2.6369 16.1560 3.5435 C.2 1 JAMR -0.1500 16 C11 1.2765 16.4626 3.5550 C.2 1 JAMR -0.1500 17 C12 0.7159 17.2513 2.5368 C.2 1 JAMR -0.1435 18 C13 1.5381 17.7218 1.5021 C.2 1 JAMR -0.1500 19 C14 2.8999 17.4159 1.4870 C.2 1 JAMR -0.1500 20 C15 -0.7596 17.5762 2.5595 C.3 1 JAMR 0.2045 21 C16 -1.6464 16.3835 2.2755 C.2 1 JAMR 0.6590 22 O3 -1.3443 15.4057 1.6038 O.2 1 JAMR -0.5700 23 O4 -2.8687 16.5778 2.8534 O.3 1 JAMR -0.4300 24 C17 -3.7104 15.4230 2.8265 C.3 1 JAMR 0.3410 25 C18 -3.2613 14.3481 3.8308 C.2 1 JAMR 0.5690 26 O5 -2.3355 14.5684 4.6173 O.2 1 JAMR -0.5700 27 N4 -3.9597 13.1405 3.8256 N.3 1 JAMR -0.6602 28 C19 -4.9160 12.7662 2.7954 C.3 1 JAMR 0.3001 29 C20 -3.4651 12.0589 4.6618 C.3 1 JAMR 0.3001 30 H1 13.3077 14.2580 3.1231 H 1 JAMR 0.4500 31 H2 13.2062 12.8978 2.0676 H 1 JAMR 0.4500 32 H3 11.3052 12.5236 0.7886 H 1 JAMR 0.4500 33 H4 10.1009 13.7522 0.6560 H 1 JAMR 0.4500 34 H5 11.7692 15.9754 2.8578 H 1 JAMR 0.4500 35 H6 10.3034 17.8235 2.6020 H 1 JAMR 0.1500 36 H7 8.0005 18.6677 2.6265 H 1 JAMR 0.1500 37 H8 6.5183 14.6145 2.4544 H 1 JAMR 0.1500 38 H9 8.7985 13.7723 2.4761 H 1 JAMR 0.1500 39 H10 3.0574 15.5348 4.3278 H 1 JAMR 0.1500 40 H11 0.6492 16.0730 4.3562 H 1 JAMR 0.1500 41 H12 1.1225 18.3254 0.6982 H 1 JAMR 0.1500 42 H13 3.5243 17.7796 0.6770 H 1 JAMR 0.1500 43 H14 -0.9979 18.3536 1.8247 H 1 JAMR 0.0000 44 H15 -1.0006 17.9784 3.5514 H 1 JAMR 0.0000 45 H16 -3.7590 15.0168 1.8105 H 1 JAMR 0.0000 46 H17 -4.7131 15.7551 3.1146 H 1 JAMR 0.0000 47 H18 -5.4607 13.6339 2.4186 H 1 JAMR 0.0000 48 H19 -5.6417 12.0604 3.2100 H 1 JAMR 0.0000 49 H20 -4.3729 12.2955 1.9707 H 1 JAMR 0.0000 50 H21 -4.3139 11.5047 5.0728 H 1 JAMR 0.0000 51 H22 -2.8576 12.4303 5.4913 H 1 JAMR 0.0000 52 H23 -2.8542 11.3925 4.0454 H 1 JAMR 0.0000 @BOND 1 1 31 1 2 1 30 1 3 1 3 2 4 2 33 1 5 2 32 1 6 2 3 am 7 3 4 am 8 4 34 1 9 4 5 1 10 5 10 1 11 5 6 2 12 6 35 1 13 6 7 1 14 7 36 1 15 7 8 2 16 8 11 1 17 8 9 1 18 9 37 1 19 9 10 2 20 10 38 1 21 11 13 1 22 11 12 2 23 13 14 1 24 14 19 1 25 14 15 2 26 15 39 1 27 15 16 1 28 16 40 1 29 16 17 2 30 17 20 1 31 17 18 1 32 18 41 1 33 18 19 2 34 19 42 1 35 20 44 1 36 20 43 1 37 20 21 1 38 21 23 1 39 21 22 2 40 23 24 1 41 24 46 1 42 24 45 1 43 24 25 1 44 25 27 am 45 25 26 2 46 27 29 1 47 27 28 1 48 28 49 1 49 28 48 1 50 28 47 1 51 29 52 1 52 29 51 1 53 29 50 1 @SUBSTRUCTURE 1 JAMR 1 @COMMENT COMMENT N,N-DIMETHYLCARBAMOYLMETHYL-P-(P-GUANIDINOBENZOYLOXY)PHENYL @MOLECULE JANDOR 53 56 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3349 11.6677 3.5535 C.3 1 JAND 0.4182 2 C2 -0.5086 11.1681 2.3949 C.2 1 JAND -0.0372 3 C3 0.7569 11.6133 2.4757 C.2 1 JAND 0.1234 4 N1 0.9736 12.3879 3.6045 N.3 1 JAND -0.3940 5 C4 -0.3087 12.4733 4.3632 C.3 1 JAND 0.2250 6 C5 -0.1713 14.0238 4.2704 C.3 1 JAND 0.0530 7 C6 1.1152 13.7467 3.4871 C.2 1 JAND 0.5770 8 C7 -0.0113 14.8295 5.5486 C.3 1 JAND 0.2800 9 C8 -1.3623 15.0124 6.2256 C.3 1 JAND 0.0000 10 O1 0.8592 14.1548 6.4526 O.3 1 JAND -0.6800 11 O2 -2.3738 12.5402 3.1133 O.3 1 JAND -0.5600 12 C9 -3.6704 11.9895 3.3041 C.3 1 JAND 0.2800 13 S1 -1.1802 10.1291 1.1947 S.3 1 JAND -0.2025 14 C10 -1.3723 8.6289 2.1339 C.2 1 JAND 0.7215 15 N2 -2.2577 7.7344 1.6626 N.2 1 JAND -0.6200 16 C11 -2.3895 6.5922 2.3610 C.2 1 JAND 0.1600 17 C12 -1.6832 6.3182 3.5068 C.2 1 JAND -0.1500 18 C13 -0.8137 7.3007 3.9137 C.2 1 JAND 0.1600 19 N3 -0.6440 8.4630 3.2562 N.2 1 JAND -0.6200 20 C14 1.8667 11.3411 1.5136 C.2 1 JAND 0.7056 21 O3 1.7293 10.8844 0.3891 O.2 1 JAND -0.5700 22 O4 3.0571 11.6454 2.0942 O.3 1 JAND -0.4300 23 C15 4.2078 11.4562 1.2648 C.3 1 JAND 0.4235 24 C16 4.4512 12.6624 0.3893 C.2 1 JAND -0.1435 25 C17 4.5074 12.5296 -1.0059 C.2 1 JAND -0.1500 26 C18 4.7283 13.6455 -1.8173 C.2 1 JAND -0.1500 27 C19 4.8925 14.9055 -1.2282 C.2 1 JAND 0.1330 28 C20 4.8366 15.0541 0.1621 C.2 1 JAND -0.1500 29 C21 4.6175 13.9318 0.9638 C.2 1 JAND -0.1500 30 N4 5.1226 16.0806 -2.0768 N.2 1 JAND 0.9070 31 O5 5.1396 15.9121 -3.3051 O.3 1 JAND -0.5200 32 O6 5.2952 17.1739 -1.5182 O.2 1 JAND -0.5200 33 O7 1.9113 14.4298 2.8827 O.2 1 JAND -0.5700 34 H1 -1.7203 10.8425 4.1650 H 1 JAND 0.0000 35 H2 -0.1843 12.0633 5.3742 H 1 JAND 0.0000 36 H3 -0.9088 14.5025 3.6107 H 1 JAND 0.0000 37 H4 0.4225 15.8097 5.3206 H 1 JAND 0.0000 38 H5 -1.2535 15.5854 7.1526 H 1 JAND 0.0000 39 H6 -1.7990 14.0455 6.5000 H 1 JAND 0.0000 40 H7 -2.0683 15.5336 5.5717 H 1 JAND 0.0000 41 H8 -3.1024 5.8802 1.9546 H 1 JAND 0.1500 42 H9 -1.8019 5.3907 4.0492 H 1 JAND 0.1500 43 H10 -0.2068 7.1786 4.8066 H 1 JAND 0.1500 44 H11 4.1265 10.5301 0.6821 H 1 JAND 0.0000 45 H12 5.0712 11.3244 1.9273 H 1 JAND 0.0000 46 H13 4.3602 11.5556 -1.4703 H 1 JAND 0.1500 47 H14 4.7597 13.5164 -2.8969 H 1 JAND 0.1500 48 H15 4.9467 16.0270 0.6359 H 1 JAND 0.1500 49 H16 4.5491 14.0543 2.0446 H 1 JAND 0.1500 50 H17 1.0783 14.7792 7.1678 H 1 JAND 0.4000 51 H18 -3.7799 11.0468 2.7608 H 1 JAND 0.0000 52 H19 -3.8622 11.8344 4.3703 H 1 JAND 0.0000 53 H20 -4.4054 12.7013 2.9191 H 1 JAND 0.0000 @BOND 1 1 2 1 2 1 5 1 3 1 11 1 4 1 34 1 5 2 3 2 6 2 13 1 7 3 4 1 8 3 20 1 9 4 5 1 10 4 7 am 11 5 6 1 12 5 35 1 13 6 7 1 14 6 8 1 15 6 36 1 16 7 33 2 17 8 9 1 18 8 10 1 19 8 37 1 20 9 38 1 21 9 39 1 22 9 40 1 23 10 50 1 24 11 12 1 25 12 51 1 26 12 52 1 27 12 53 1 28 13 14 1 29 14 15 2 30 14 19 am 31 15 16 1 32 16 17 2 33 16 41 1 34 17 18 1 35 17 42 1 36 18 19 2 37 18 43 1 38 20 21 2 39 20 22 1 40 22 23 1 41 23 24 1 42 23 44 1 43 23 45 1 44 24 25 2 45 24 29 1 46 25 26 1 47 25 46 1 48 26 27 2 49 26 47 1 50 27 28 1 51 27 30 1 52 28 29 2 53 28 48 1 54 29 49 1 55 30 31 1 56 30 32 2 @SUBSTRUCTURE 1 JAND 1 @COMMENT COMMENT P-NITROBENZYL 1BETA-METHOXYCARBAPENEM ESTER @MOLECULE JANMAM 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 0.9782 18.6146 8.0182 P 1 JANM 1.2782 2 O1 0.6541 17.1074 7.4705 O.3 1 JANM -0.5512 3 O2 0.7957 18.5912 9.5252 O.2 1 JANM -0.9500 4 O3 2.3188 19.0282 7.4358 O.3 1 JANM -0.9500 5 O4 -2.3717 19.8254 6.2478 O.3 1 JANM -0.3370 6 N1 -1.3226 19.0275 6.7152 N.2 1 JANM -0.5130 7 C1 1.0340 16.8286 6.1412 C.3 1 JANM 0.2800 8 C2 -0.3571 19.7112 7.2745 C.2 1 JANM 0.2568 9 C3 -0.2369 21.1889 7.3783 C.2 1 JANM 0.0862 10 C4 -0.5435 22.0206 6.2957 C.2 1 JANM -0.1500 11 C5 -0.3996 23.4051 6.4115 C.2 1 JANM -0.1500 12 C6 0.0611 23.9608 7.6050 C.2 1 JANM -0.1500 13 C7 0.3841 23.1331 8.6803 C.2 1 JANM -0.1500 14 C8 0.2400 21.7486 8.5666 C.2 1 JANM -0.1500 15 H1 -0.8767 21.5896 5.3563 H 1 JANM 0.1500 16 H2 -0.6371 24.0448 5.5670 H 1 JANM 0.1500 17 H3 0.1809 25.0364 7.6947 H 1 JANM 0.1500 18 H4 0.7587 23.5565 9.6079 H 1 JANM 0.1500 19 H5 0.5047 21.1112 9.4093 H 1 JANM 0.1500 20 H7 0.7678 17.6487 5.4689 H 1 JANM 0.0000 21 H8 2.1115 16.6491 6.0951 H 1 JANM 0.0000 22 H9 0.5154 15.9246 5.8116 H 1 JANM 0.0000 23 H6 -3.0358 19.1537 6.0125 H 1 JANM 0.4000 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 1 8 1 5 2 7 1 6 5 23 1 7 5 6 1 8 6 8 2 9 7 20 1 10 7 21 1 11 7 22 1 12 8 9 1 13 9 10 2 14 9 14 1 15 10 11 1 16 10 15 1 17 11 12 2 18 11 16 1 19 12 13 1 20 12 17 1 21 13 14 2 22 13 18 1 23 14 19 1 @SUBSTRUCTURE 1 JANM 1 @COMMENT COMMENT SODIUM METHYL (ALPHA(HYDROXYIMINO)BENZYL)PHOSPHONATE @MOLECULE JAPFAH 28 30 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.7456 4.7092 1.8759 S.3 1 UNCH -0.3710 2 C1 0.3305 4.9919 4.5064 C.3 1 UNCH 0.3001 3 C2 -0.3825 4.4039 3.2923 C.3 1 UNCH 0.2300 4 C3 1.5606 5.9704 2.7146 C.2 1 UNCH 0.6510 5 N1 2.4360 6.8251 2.3078 N.2 1 UNCH -0.6210 6 N2 1.1883 6.0272 4.0048 N.3 1 UNCH -0.4201 7 C4 1.9210 6.9834 4.6128 C.2 1 UNCH 0.6156 8 O1 1.9636 7.3042 5.7830 O.2 1 UNCH -0.5700 9 C5 2.7195 7.5357 3.4634 C.2 1 UNCH 0.1854 10 C6 3.5583 8.5675 3.6191 C.2 1 UNCH -0.1784 11 C7 4.3762 9.1829 2.5641 C.2 1 UNCH 0.0284 12 C8 5.0266 8.4274 1.5798 C.2 1 UNCH -0.1500 13 C9 5.8169 9.0684 0.6153 C.2 1 UNCH 0.1330 14 N3 6.4935 8.2722 -0.4145 N.2 1 UNCH 0.9070 15 O2 7.0089 8.8799 -1.3645 O.3 1 UNCH -0.5200 16 O3 6.5201 7.0416 -0.2716 O.2 1 UNCH -0.5200 17 C10 5.9771 10.4595 0.6273 C.2 1 UNCH -0.1500 18 C11 5.3458 11.2101 1.6172 C.2 1 UNCH -0.1500 19 C12 4.5572 10.5747 2.5810 C.2 1 UNCH -0.1500 20 H1 0.9614 4.2424 4.9983 H 1 UNCH 0.0000 21 H2 -0.3594 5.3957 5.2534 H 1 UNCH 0.0000 22 H3 -1.3163 4.9414 3.0986 H 1 UNCH 0.0000 23 H4 -0.6025 3.3400 3.4129 H 1 UNCH 0.0000 24 H5 3.6455 9.0255 4.6030 H 1 UNCH 0.1500 25 H6 4.9150 7.3447 1.5642 H 1 UNCH 0.1500 26 H7 6.5887 10.9658 -0.1165 H 1 UNCH 0.1500 27 H8 5.4658 12.2909 1.6412 H 1 UNCH 0.1500 28 H9 4.0730 11.1826 3.3439 H 1 UNCH 0.1500 @BOND 1 1 3 1 2 1 4 1 3 2 3 1 4 2 6 1 5 2 20 1 6 2 21 1 7 3 22 1 8 3 23 1 9 4 5 2 10 4 6 am 11 5 9 1 12 6 7 am 13 7 8 2 14 7 9 1 15 9 10 2 16 10 11 1 17 10 24 1 18 11 12 1 19 11 19 2 20 12 13 2 21 12 25 1 22 13 14 1 23 13 17 1 24 14 15 1 25 14 16 2 26 17 18 2 27 17 26 1 28 18 19 1 29 18 27 1 30 19 28 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,3-DIHYDRO-6-(3-NITROBENZYLIDENE)IMADAZO(2,1-B)THIAZOL-5(6 @MOLECULE JATBIP 24 23 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.5094 0.0778 4.5172 N.2 1 UNCH -0.4500 2 C1 1.2317 1.1373 4.7000 C.2 1 UNCH 0.7500 3 O1 1.0277 2.0219 5.7151 O.3 1 UNCH -0.4300 4 C2 1.8954 3.1545 5.8083 C.3 1 UNCH 0.2800 5 O2 2.2731 1.4757 3.8920 O.3 1 UNCH -0.4300 6 C3 2.5269 0.5764 2.8103 C.3 1 UNCH 0.2800 7 H1 1.5843 3.7461 6.6739 H 1 UNCH 0.0000 8 H2 1.8075 3.7797 4.9146 H 1 UNCH 0.0000 9 H3 2.9297 2.8335 5.9647 H 1 UNCH 0.0000 10 H4 3.3804 0.9621 2.2457 H 1 UNCH 0.0000 11 H5 1.6639 0.5284 2.1388 H 1 UNCH 0.0000 12 H6 2.7858 -0.4175 3.1885 H 1 UNCH 0.0000 13 N1B -0.5094 -0.0778 5.4658 N.2 1 UNCH -0.4500 14 C1B -1.2317 -1.1373 5.2830 C.2 1 UNCH 0.7500 15 O1B -1.0277 -2.0219 4.2679 O.3 1 UNCH -0.4300 16 O2B -2.2731 -1.4757 6.0910 O.3 1 UNCH -0.4300 17 C2B -1.8954 -3.1545 4.1747 C.3 1 UNCH 0.2800 18 C3B -2.5269 -0.5764 7.1727 C.3 1 UNCH 0.2800 19 H1B -1.5843 -3.7461 3.3091 H 1 UNCH 0.0000 20 H2B -1.8075 -3.7797 5.0684 H 1 UNCH 0.0000 21 H3B -2.9297 -2.8335 4.0183 H 1 UNCH 0.0000 22 H4B -3.3804 -0.9621 7.7373 H 1 UNCH 0.0000 23 H5B -1.6639 -0.5284 7.8442 H 1 UNCH 0.0000 24 H6B -2.7858 0.4175 6.7945 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 13 1 3 2 3 1 4 2 5 1 5 3 4 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 6 1 10 6 10 1 11 6 11 1 12 6 12 1 13 13 14 2 14 14 15 1 15 14 16 1 16 15 17 1 17 16 18 1 18 17 19 1 19 17 20 1 20 17 21 1 21 18 22 1 22 18 23 1 23 18 24 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT TETRAMETHOXYFORMALDAZINE @MOLECULE JATCOW 14 15 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 15.4231 5.1345 4.3797 S.3 1 JATC -0.0800 2 C1 16.2688 4.8652 5.8258 C.2 1 JATC 0.5021 3 N1 15.6497 5.0934 6.9535 N.2 1 JATC -0.5653 4 N2 13.5051 5.8494 7.6431 N.2 1 JATC -0.5660 5 C2 12.3170 6.2556 7.1929 C.2 1 JATC 0.4700 6 N3 11.9207 6.3693 5.9140 N.2 1 JATC -0.6200 7 C3 12.7922 6.0587 4.9397 C.2 1 JATC 0.4100 8 C4 14.0593 5.6227 5.3075 C.2 1 JATC 0.0400 9 C5 14.3759 5.5335 6.6617 C.2 1 JATC 0.4832 10 CL1 17.8896 4.3021 5.7690 CL 1 JATC -0.1240 11 N4 12.3647 6.1879 3.6293 N.3 1 JATC -0.9000 12 H1 11.5828 6.5243 7.9467 H 1 JATC 0.1500 13 H2 12.8305 5.6122 2.9413 H 1 JATC 0.4000 14 H3 11.3556 6.2589 3.5634 H 1 JATC 0.4000 @BOND 1 1 8 1 2 1 2 1 3 2 10 1 4 2 3 2 5 3 9 1 6 4 9 1 7 4 5 2 8 5 12 1 9 5 6 am 10 6 7 2 11 7 11 am 12 7 8 1 13 8 9 2 14 11 14 1 15 11 13 1 @SUBSTRUCTURE 1 JATC 1 @COMMENT COMMENT 7-AMINO-2-CHLORO(1,3)THIAZOLO(4,5-D)PYRIMIDINE @MOLECULE JATLOF 36 36 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 5.6173 1.6947 0.2386 S.3 1 JATL -0.0800 2 C1 4.4623 0.5379 0.7468 C.2 1 JATL 0.6361 3 N1 3.2068 0.9056 0.6394 N.2 1 JATL -0.5653 4 C2 3.1246 2.2059 0.1466 C.2 1 JATL 0.0462 5 C3 4.3495 2.7837 -0.1368 C.2 1 JATL -0.1100 6 N2 4.9591 -0.6585 1.2179 N.2 1 JATL -0.7747 7 C4 4.1490 -1.6280 1.6767 C.2 1 JATL 1.2000 8 N3 4.6849 -2.7790 2.1135 N.3 1 JATL -0.9667 9 N4 2.8189 -1.5006 1.7234 N.3 1 JATL -0.9667 10 C5 1.7807 2.8442 -0.0260 C.3 1 JATL 0.4110 11 S2 0.8935 3.0652 1.5572 S.3 1 JATL -0.4600 12 C6 2.0962 4.0711 2.4959 C.3 1 JATL 0.2300 13 C7 2.3006 5.4658 1.9141 C.3 1 JATL 0.0610 14 C8 3.5804 6.0708 2.4803 C.2 1 JATL 0.4390 15 N5 3.4320 7.1183 3.3515 N.3 1 JATL -0.8500 16 N6 4.6710 5.5194 2.0680 N.2 1 JATL -0.6380 17 S3 6.1298 5.9847 2.5469 S.1 1 JATL 1.6260 18 N7 6.4663 5.1708 3.9732 N.3 1 JATL -0.9780 19 O1 7.1090 5.4748 1.6150 O.2 1 JATL -0.6500 20 O2 6.1192 7.3815 2.9247 O.2 1 JATL -0.6500 21 H1 4.5596 3.7744 -0.5196 H 1 JATL 0.1500 22 H2 5.9576 -0.8030 1.2256 H 1 JATL 0.4500 23 H3 5.6824 -2.9476 2.1051 H 1 JATL 0.4500 24 H4 4.0969 -3.5246 2.4648 H 1 JATL 0.4500 25 H5 2.1973 -2.2164 2.0687 H 1 JATL 0.4500 26 H6 2.3986 -0.6252 1.3979 H 1 JATL 0.4500 27 H7 1.8565 3.8038 -0.5456 H 1 JATL 0.0000 28 H8 1.1640 2.1949 -0.6570 H 1 JATL 0.0000 29 H9 1.7099 4.1670 3.5173 H 1 JATL 0.0000 30 H10 3.0319 3.5109 2.5866 H 1 JATL 0.0000 31 H11 2.4181 5.4500 0.8258 H 1 JATL 0.0000 32 H12 1.4418 6.1066 2.1429 H 1 JATL 0.0000 33 H13 4.2520 7.7251 3.4466 H 1 JATL 0.4000 34 H14 2.5742 7.6607 3.2976 H 1 JATL 0.4000 35 H15 6.4422 5.8442 4.7401 H 1 JATL 0.4200 36 H16 7.3917 4.7510 3.8771 H 1 JATL 0.4200 @BOND 1 1 5 1 2 1 2 1 3 2 6 am 4 2 3 2 5 3 4 1 6 4 10 1 7 4 5 2 8 5 21 1 9 6 22 1 10 6 7 2 11 7 9 am 12 7 8 am 13 8 24 1 14 8 23 1 15 9 26 1 16 9 25 1 17 10 28 1 18 10 27 1 19 10 11 1 20 11 12 1 21 12 30 1 22 12 29 1 23 12 13 1 24 13 32 1 25 13 31 1 26 13 14 1 27 14 16 2 28 14 15 am 29 15 34 1 30 15 33 1 31 16 17 1 32 17 20 2 33 17 19 2 34 17 18 1 35 18 36 1 36 18 35 1 @SUBSTRUCTURE 1 JATL 1 @COMMENT COMMENT 3-(2-(DIAMINOMETHYLENEAMINO)-4-THIAZOLYLMETHYLTHIO)-N'-SULF @MOLECULE JATMEW 38 38 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 5.6555 -3.0519 3.4049 S.3 1 UNCH -0.0800 2 C1 4.3017 -3.7699 2.6017 C.2 1 UNCH 0.4621 3 N1 3.1600 -3.1487 2.8140 N.2 1 UNCH -0.5653 4 C2 3.3312 -2.0514 3.6472 C.2 1 UNCH 0.0462 5 C3 4.6296 -1.8635 4.0805 C.2 1 UNCH -0.1100 6 N2 4.3738 -4.8562 1.7790 N.3 1 UNCH -0.4950 7 N3 5.3002 -5.8544 2.1834 N.3 1 UNCH -0.5290 8 C4 5.9165 -6.4164 0.9797 C.3 1 UNCH 0.2700 9 C5 4.6043 -6.8977 2.9441 C.3 1 UNCH 0.2700 10 C6 2.1461 -1.2157 4.0061 C.3 1 UNCH 0.4110 11 S2 1.5750 -0.1256 2.6551 S.3 1 UNCH -0.4600 12 C7 3.0985 0.8094 2.2864 C.3 1 UNCH 0.2300 13 C8 3.4843 1.7604 3.4124 C.3 1 UNCH 0.0610 14 C9 4.8493 2.3653 3.1103 C.2 1 UNCH 0.4390 15 N4 4.8514 3.6010 2.5141 N.3 1 UNCH -0.8500 16 N5 5.8600 1.6378 3.4458 N.2 1 UNCH -0.6380 17 S3 7.3665 2.0929 3.1384 S.1 1 UNCH 1.6260 18 N6 8.3402 1.3116 4.2544 N.3 1 UNCH -0.9780 19 O1 7.7856 1.5497 1.8675 O.2 1 UNCH -0.6500 20 O2 7.5329 3.5022 3.4269 O.2 1 UNCH -0.6500 21 H1 5.0212 -1.0929 4.7291 H 1 UNCH 0.1500 22 H2 3.4592 -5.1725 1.4595 H 1 UNCH 0.4000 23 H3 5.1792 -6.8731 0.3088 H 1 UNCH 0.0000 24 H4 6.4503 -5.6371 0.4236 H 1 UNCH 0.0000 25 H5 6.6575 -7.1772 1.2489 H 1 UNCH 0.0000 26 H6 4.1540 -6.4803 3.8519 H 1 UNCH 0.0000 27 H7 3.8126 -7.3805 2.3591 H 1 UNCH 0.0000 28 H8 5.3125 -7.6680 3.2687 H 1 UNCH 0.0000 29 H9 1.3118 -1.8780 4.2626 H 1 UNCH 0.0000 30 H10 2.3454 -0.6119 4.8970 H 1 UNCH 0.0000 31 H11 3.9085 0.1199 2.0300 H 1 UNCH 0.0000 32 H12 2.9052 1.3911 1.3775 H 1 UNCH 0.0000 33 H13 2.7409 2.5586 3.5196 H 1 UNCH 0.0000 34 H14 3.5582 1.2456 4.3762 H 1 UNCH 0.0000 35 H15 4.0190 4.1742 2.6080 H 1 UNCH 0.4000 36 H16 5.7080 4.1474 2.6274 H 1 UNCH 0.4000 37 H17 8.7495 0.4956 3.7990 H 1 UNCH 0.4200 38 H18 9.0476 1.9671 4.5833 H 1 UNCH 0.4200 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 6 am 5 3 4 1 6 4 5 2 7 4 10 1 8 5 21 1 9 6 7 1 10 6 22 1 11 7 8 1 12 7 9 1 13 8 23 1 14 8 24 1 15 8 25 1 16 9 26 1 17 9 27 1 18 9 28 1 19 10 11 1 20 10 29 1 21 10 30 1 22 11 12 1 23 12 13 1 24 12 31 1 25 12 32 1 26 13 14 1 27 13 33 1 28 13 34 1 29 14 15 am 30 14 16 2 31 15 35 1 32 15 36 1 33 16 17 1 34 17 18 1 35 17 19 2 36 17 20 2 37 18 37 1 38 18 38 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-(2-N',N'-(DIMETHYLHYDRAZINO)-4-THIAZOLYLMETHYLTHIO)-N''-S @MOLECULE JAVGAO 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.1791 0.6231 1.2604 S.3 1 JATV -0.0845 2 O1 2.2659 3.3478 3.4050 O.3 1 JATV -0.5200 3 O2 2.7715 1.7063 4.7895 O.2 1 JATV -0.5200 4 N1 2.0038 1.3812 -0.2216 N.3 1 JATV -0.5570 5 N2 2.9307 2.3618 3.7511 N.2 1 JATV 0.9070 6 C1 3.7952 1.2190 1.7438 C.2 1 JATV 0.1015 7 C2 4.0290 1.9755 2.8971 C.2 1 JATV 0.1330 8 C3 5.3122 2.3993 3.2715 C.2 1 JATV -0.1500 9 C4 6.3974 2.0589 2.4677 C.2 1 JATV -0.1500 10 C5 6.1941 1.3059 1.3108 C.2 1 JATV -0.1500 11 C6 4.9060 0.8877 0.9539 C.2 1 JATV -0.1500 12 C7 1.4899 2.7579 -0.2388 C.3 1 JATV 0.2700 13 H1 5.4660 2.9859 4.1743 H 1 JATV 0.1500 14 H2 7.4011 2.3782 2.7396 H 1 JATV 0.1500 15 H3 7.0407 1.0387 0.6815 H 1 JATV 0.1500 16 H4 4.7756 0.2980 0.0479 H 1 JATV 0.1500 17 H5 0.4334 2.7970 0.0504 H 1 JATV 0.0000 18 H6 2.0566 3.3986 0.4463 H 1 JATV 0.0000 19 H7 1.5960 3.2052 -1.2338 H 1 JATV 0.0000 20 C7C 1.3661 0.6217 -1.3034 C.3 1 JATV 0.2700 21 H5C 0.2950 0.4783 -1.1199 H 1 JATV 0.0000 22 H6C 1.8303 -0.3656 -1.4119 H 1 JATV 0.0000 23 H7C 1.4906 1.1279 -2.2675 H 1 JATV 0.0000 @BOND 1 1 4 1 2 1 6 1 3 2 5 1 4 3 5 2 5 4 12 1 6 4 20 1 7 5 7 1 8 6 7 2 9 6 11 1 10 7 8 1 11 8 9 2 12 8 13 1 13 9 10 1 14 9 14 1 15 10 11 2 16 10 15 1 17 11 16 1 18 12 17 1 19 12 18 1 20 12 19 1 21 20 21 1 22 20 22 1 23 20 23 1 @SUBSTRUCTURE 1 JATV 1 @COMMENT COMMENT N,N-DIMETHYL-O-NITROBENZENESULFENAMIDE @MOLECULE JAWJIA 37 39 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.1716 2.0417 10.7477 N.3 1 UNCH -0.4900 2 C1 1.9337 1.7930 9.4212 C.2 1 UNCH 0.5600 3 N2 1.9446 2.7184 8.5078 N.2 1 UNCH -0.6210 4 C2 2.2196 3.9748 8.9547 C.2 1 UNCH 0.2800 5 C3 2.4617 4.3303 10.2200 C.2 1 UNCH 0.1234 6 C4 2.4271 3.2966 11.2528 C.2 1 UNCH 0.6156 7 N3 2.7318 5.6704 10.2971 N.3 1 UNCH -0.4691 8 C5 2.6701 6.1993 8.9870 C.2 1 UNCH 0.6900 9 N4 2.3233 5.0961 8.1677 N.3 1 UNCH -0.4691 10 N5 1.6839 0.5069 9.0747 N.3 1 UNCH -0.8500 11 O1 2.6078 3.5120 12.4443 O.2 1 UNCH -0.5700 12 C6 3.0656 6.4060 11.4835 C.3 1 UNCH 0.3001 13 O2 2.8733 7.3513 8.6443 O.2 1 UNCH -0.5700 14 C7 2.2223 5.1844 6.7384 C.3 1 UNCH 0.5801 15 C8 3.3310 4.4454 5.9785 C.3 1 UNCH 0.2800 16 C9 2.6553 4.2182 4.6359 C.3 1 UNCH 0.2800 17 C10 1.1854 4.0041 5.0078 C.3 1 UNCH 0.2800 18 C11 0.7753 2.5312 5.0957 C.3 1 UNCH 0.2800 19 O3 4.5365 5.1964 5.8371 O.3 1 UNCH -0.6800 20 O4 2.8068 5.4278 3.8635 O.3 1 UNCH -0.6800 21 O5 0.9723 4.6186 6.2996 O.3 1 UNCH -0.5600 22 O6 1.6214 1.7901 5.9682 O.3 1 UNCH -0.6800 23 H1 2.1014 1.2985 11.4240 H 1 UNCH 0.3700 24 H2 1.7302 0.3536 8.0681 H 1 UNCH 0.4000 25 H3 2.1774 -0.2105 9.5900 H 1 UNCH 0.4000 26 H4 3.9827 5.9962 11.9162 H 1 UNCH 0.0000 27 H5 3.2258 7.4607 11.2434 H 1 UNCH 0.0000 28 H6 2.2459 6.3240 12.2029 H 1 UNCH 0.0000 29 H7 2.2190 6.2449 6.4573 H 1 UNCH 0.0000 30 H8 3.5796 3.4898 6.4488 H 1 UNCH 0.0000 31 H9 3.1040 3.4059 4.0568 H 1 UNCH 0.0000 32 H10 0.5217 4.5128 4.2996 H 1 UNCH 0.0000 33 H11 -0.2483 2.4389 5.4733 H 1 UNCH 0.0000 34 H12 0.8241 2.0632 4.1079 H 1 UNCH 0.0000 35 H13 4.3481 5.8532 5.1348 H 1 UNCH 0.4000 36 H14 2.4141 5.2651 2.9867 H 1 UNCH 0.4000 37 H15 1.5576 2.2403 6.8435 H 1 UNCH 0.4000 @BOND 1 1 2 am 2 1 6 am 3 1 23 1 4 2 3 2 5 2 10 am 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 7 1 11 6 11 2 12 7 8 am 13 7 12 1 14 8 9 am 15 8 13 2 16 9 14 1 17 10 24 1 18 10 25 1 19 12 26 1 20 12 27 1 21 12 28 1 22 14 15 1 23 14 21 1 24 14 29 1 25 15 16 1 26 15 19 1 27 15 30 1 28 16 17 1 29 16 20 1 30 16 31 1 31 17 18 1 32 17 21 1 33 17 32 1 34 18 22 1 35 18 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 22 37 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 7-METHYL-8-OXO-7,8-DIHYDROGUANOSINE MONOHYDRATE @MOLECULE JAWMAV 12 12 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 2.4997 -0.6430 2.0602 O.3 1 UNCH -0.6579 2 N1 3.8576 2.4510 2.0603 N.3 1 UNCH -0.7792 3 C1 3.5396 0.3595 2.0602 C.3 1 UNCH 0.2579 4 C2 3.4242 1.4978 3.1011 C.3 1 UNCH 0.2096 5 H1 4.5274 -0.1185 2.0601 H 1 UNCH 0.0000 6 H2 2.4067 1.6758 3.4681 H 1 UNCH 0.0000 7 H3 4.1014 1.4225 3.9563 H 1 UNCH 0.0000 8 H4 3.3692 3.3452 2.0604 H 1 UNCH 0.3600 9 H5 1.6638 -0.1467 2.0603 H 1 UNCH 0.4000 10 C2G 3.4240 1.4979 1.0194 C.3 1 UNCH 0.2096 11 H2G 2.4064 1.6760 0.6527 H 1 UNCH 0.0000 12 H3G 4.1011 1.4227 0.1641 H 1 UNCH 0.0000 @BOND 1 1 3 1 2 1 9 1 3 2 4 1 4 2 8 1 5 2 10 1 6 3 4 1 7 3 5 1 8 3 10 1 9 4 6 1 10 4 7 1 11 10 11 1 12 10 12 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-AZETIDINOL (AT 110 DEG.K) @MOLECULE JAWVEI 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 4.8885 -0.9639 5.9838 O.3 1 UNCH -0.6800 2 O2 3.6598 0.9700 8.8200 O.3 1 UNCH -0.2960 3 O3 6.2895 1.5865 6.4253 O.3 1 UNCH -0.6800 4 C1 5.8404 -0.8853 8.1590 C.2 1 UNCH -0.2114 5 C2 4.5429 -0.8845 7.3694 C.3 1 UNCH 0.5132 6 C3 3.6583 0.3180 7.5392 C.3 1 UNCH -0.0470 7 C4 4.3278 1.6432 7.7420 C.3 1 UNCH -0.0470 8 C5 5.8243 1.6526 7.7786 C.3 1 UNCH 0.3750 9 C6 6.4016 0.4660 8.5717 C.3 1 UNCH 0.1382 10 C7 6.4354 -1.9961 8.5079 C.1 1 UNCH -0.1300 11 C8 7.0267 -3.1026 8.8522 C.2 1 UNCH -0.0850 12 C9 7.2915 -3.4806 10.2295 C.2 1 UNCH -0.1382 13 C10 7.9131 -4.6396 10.5032 C.2 1 UNCH -0.3000 14 C11 6.8550 -2.5551 11.3347 C.3 1 UNCH 0.1382 15 H1 5.4209 -0.1655 5.7929 H 1 UNCH 0.4000 16 H2 7.2580 1.6908 6.4534 H 1 UNCH 0.4000 17 H3 3.9585 -1.7797 7.6113 H 1 UNCH 0.0000 18 H4 2.7323 0.2649 6.9855 H 1 UNCH 0.1000 19 H5 3.8830 2.5314 7.3182 H 1 UNCH 0.1000 20 H6 6.1753 2.5966 8.2091 H 1 UNCH 0.0000 21 H7 7.4921 0.4507 8.4483 H 1 UNCH 0.0000 22 H8 6.1929 0.6105 9.6396 H 1 UNCH 0.0000 23 H9 7.3356 -3.7842 8.0644 H 1 UNCH 0.1500 24 H10 8.2338 -5.3218 9.7215 H 1 UNCH 0.1500 25 H11 8.1190 -4.9427 11.5253 H 1 UNCH 0.1500 26 H12 7.3490 -1.5816 11.2443 H 1 UNCH 0.0000 27 H13 5.7702 -2.4043 11.3104 H 1 UNCH 0.0000 28 H14 7.1048 -2.9551 12.3238 H 1 UNCH 0.0000 @BOND 1 1 5 1 2 1 15 1 3 2 6 1 4 2 7 1 5 3 8 1 6 3 16 1 7 4 5 1 8 4 9 1 9 4 10 2 10 5 6 1 11 5 17 1 12 6 7 1 13 6 18 1 14 7 8 1 15 7 19 1 16 8 9 1 17 8 20 1 18 9 21 1 19 9 22 1 20 10 11 2 21 11 12 1 22 11 23 1 23 12 13 2 24 12 14 1 25 13 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 14 28 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-(3-METHYLBUTA-1,3-DIENYLIDENE)-2,3-EPOXYCYCLOHEXANE-1,4-D @MOLECULE JAWZEM 19 20 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -2.8584 1.5244 7.6687 P 1 JAWZ 1.2840 2 O1 -2.7770 2.1463 6.2845 O.3 1 JAWZ -0.9500 3 O2 -4.1747 0.9922 8.2108 O.2 1 JAWZ -0.9500 4 N1 -2.8774 2.9770 10.1132 N.3 1 JAWZ 0.0332 5 N2 -1.1367 3.4116 8.8174 N.2 1 JAWZ -0.5653 6 N3 -0.7414 -0.0808 6.6551 N.3 1 JAWZ 0.0332 7 N4 -1.3595 -0.5971 8.7165 N.2 1 JAWZ -0.5653 8 C1 -2.2549 2.6964 8.9128 C.2 1 JAWZ -0.0055 9 C2 -2.1343 3.8973 10.7901 C.2 1 JAWZ -0.3016 10 C3 -1.0636 4.1512 9.9688 C.2 1 JAWZ 0.0772 11 C4 -1.6030 0.2172 7.6925 C.2 1 JAWZ -0.0055 12 C5 -0.3382 -1.4162 8.3115 C.2 1 JAWZ 0.0772 13 C6 0.0631 -1.1137 7.0337 C.2 1 JAWZ -0.3016 14 H1 -0.2390 4.8280 10.1433 H 1 JAWZ 0.1500 15 H2 -2.4226 4.2735 11.7592 H 1 JAWZ 0.1500 16 H3 -3.7442 2.5266 10.3785 H 1 JAWZ 0.2700 17 H4 0.0537 -2.1815 8.9667 H 1 JAWZ 0.1500 18 H5 0.8210 -1.5241 6.3849 H 1 JAWZ 0.1500 19 H6 -0.7629 0.4342 5.7840 H 1 JAWZ 0.2700 @BOND 1 1 11 1 2 1 8 1 3 1 3 2 4 1 2 1 5 4 16 1 6 4 9 1 7 4 8 am 8 5 10 1 9 5 8 2 10 6 19 1 11 6 13 1 12 6 11 am 13 7 12 1 14 7 11 2 15 9 15 1 16 9 10 2 17 10 14 1 18 12 17 1 19 12 13 2 20 13 18 1 @SUBSTRUCTURE 1 JAWZ 1 @COMMENT COMMENT BIS(IMIDAZOL-2-YL)PHOSPHINIC ACID HEMIHYDRATE @MOLECULE JAZGOG 30 33 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 3.1118 1.8927 26.0938 S.1 1 UNCH 1.3328 2 O1 2.9757 1.8500 24.6547 O.2 1 UNCH -0.6500 3 O2 3.4333 0.7157 26.8708 O.2 1 UNCH -0.6500 4 O3 3.6681 4.3434 25.9553 O.3 1 UNCH -0.0650 5 O4 5.4007 5.3998 27.9398 O.2 1 UNCH -0.5700 6 O5 3.7855 5.1284 29.5146 O.3 1 UNCH -0.4300 7 N1 4.1919 3.1461 26.5394 N.3 1 UNCH -0.4520 8 C1 4.3169 4.9353 28.2647 C.2 1 UNCH 0.7200 9 C2 3.4657 4.1266 27.3588 C.3 1 UNCH 0.2840 10 C3 2.0780 3.6885 27.7618 C.3 1 UNCH 0.0950 11 C4 1.1744 4.9468 27.7273 C.3 1 UNCH 0.0000 12 C5 1.4668 5.6746 29.0509 C.3 1 UNCH 0.0000 13 C6 2.4182 4.7372 29.8133 C.3 1 UNCH 0.2800 14 C7 2.0969 3.3232 29.2783 C.3 1 UNCH 0.0000 15 C8 0.7335 2.8296 29.8160 C.3 1 UNCH 0.0000 16 C9 3.1432 2.2817 29.7094 C.3 1 UNCH 0.0000 17 C10 1.6279 2.6151 26.7802 C.3 1 UNCH 0.1052 18 H1 1.3864 5.5965 26.8705 H 1 UNCH 0.0000 19 H2 0.1128 4.6793 27.6720 H 1 UNCH 0.0000 20 H3 1.9123 6.6584 28.8696 H 1 UNCH 0.0000 21 H4 0.5318 5.8193 29.6030 H 1 UNCH 0.0000 22 H5 2.2885 4.8237 30.8967 H 1 UNCH 0.0000 23 H6 0.4923 1.8333 29.4304 H 1 UNCH 0.0000 24 H7 -0.1026 3.4859 29.5614 H 1 UNCH 0.0000 25 H8 0.7581 2.7573 30.9098 H 1 UNCH 0.0000 26 H9 3.2034 2.2334 30.8032 H 1 UNCH 0.0000 27 H10 2.8689 1.2823 29.3574 H 1 UNCH 0.0000 28 H11 4.1527 2.4913 29.3482 H 1 UNCH 0.0000 29 H12 1.0806 3.0535 25.9384 H 1 UNCH 0.0000 30 H13 1.0205 1.8243 27.2229 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 3 2 3 1 7 1 4 1 17 1 5 4 7 1 6 4 9 1 7 5 8 2 8 6 8 1 9 6 13 1 10 7 9 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 14 1 15 10 17 1 16 11 12 1 17 11 18 1 18 11 19 1 19 12 13 1 20 12 20 1 21 12 21 1 22 13 14 1 23 13 22 1 24 14 15 1 25 14 16 1 26 15 23 1 27 15 24 1 28 15 25 1 29 16 26 1 30 16 27 1 31 16 28 1 32 17 29 1 33 17 30 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (4AS,9AR)-10,10-DIMETHYL-6,7-DIHYDRO-4H-4A,7-METHANO-OXAZIR @MOLECULE JAZVIP10 34 35 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 6.1208 5.3377 11.3403 N.3 1 UNCH 0.3140 2 N2 4.9841 5.3564 10.6003 N.2 1 UNCH -0.7068 3 C1 4.8382 4.0509 10.2831 C.2 1 UNCH 0.4300 4 N3 5.8444 3.2435 10.7947 N.2 1 UNCH -0.5653 5 C2 6.6125 4.0753 11.4531 C.2 1 UNCH 0.0365 6 C3 3.7593 3.4642 9.4800 C.2 1 UNCH 0.5260 7 S1 2.5229 4.3783 8.8552 S.2 1 UNCH -0.3800 8 N4 3.8234 2.1112 9.2747 N.3 1 UNCH -0.8000 9 C4 6.7380 6.5415 11.8700 C.3 1 UNCH 0.5356 10 C5 7.1584 7.5341 10.7902 C.3 1 UNCH 0.2800 11 C6 7.1882 8.8190 11.6038 C.3 1 UNCH 0.2800 12 C7 6.0242 8.6491 12.5843 C.3 1 UNCH 0.2800 13 C8 4.7178 9.2889 12.1106 C.3 1 UNCH 0.2800 14 O1 8.4475 7.2678 10.2296 O.3 1 UNCH -0.6800 15 O2 8.4251 8.8697 12.3344 O.3 1 UNCH -0.6800 16 O3 5.8079 7.2207 12.7349 O.3 1 UNCH -0.5600 17 O4 4.4717 8.9260 10.7610 O.3 1 UNCH -0.4637 18 S2 2.9492 8.6321 10.2952 S.1 1 UNCH 1.6217 19 O5 2.0759 9.5990 10.9164 O.2 1 UNCH -0.6500 20 O6 2.9584 8.4249 8.8675 O.2 1 UNCH -0.6500 21 N5 2.6301 7.1445 10.9827 N.3 1 UNCH -0.9780 22 H1 7.5095 3.8256 12.0040 H 1 UNCH 0.1500 23 H2 4.5846 1.5780 9.6836 H 1 UNCH 0.3700 24 H3 3.1089 1.6356 8.7412 H 1 UNCH 0.3700 25 H4 7.5967 6.2257 12.4758 H 1 UNCH 0.0000 26 H5 6.4280 7.6089 9.9779 H 1 UNCH 0.0000 27 H6 7.1366 9.7270 10.9964 H 1 UNCH 0.0000 28 H7 6.2747 9.0369 13.5779 H 1 UNCH 0.0000 29 H8 3.8986 8.9618 12.7613 H 1 UNCH 0.0000 30 H9 4.7910 10.3802 12.1577 H 1 UNCH 0.0000 31 H10 8.3076 6.7251 9.4298 H 1 UNCH 0.4000 32 H11 9.1191 8.6307 11.6847 H 1 UNCH 0.4000 33 H12 3.4353 6.5161 10.8366 H 1 UNCH 0.4200 34 H13 1.8199 6.7331 10.5153 H 1 UNCH 0.4200 @BOND 1 1 2 1 2 1 5 am 3 1 9 1 4 2 3 2 5 3 4 am 6 3 6 1 7 4 5 2 8 5 22 1 9 6 7 2 10 6 8 1 11 8 23 1 12 8 24 1 13 9 10 1 14 9 16 1 15 9 25 1 16 10 11 1 17 10 14 1 18 10 26 1 19 11 12 1 20 11 15 1 21 11 27 1 22 12 13 1 23 12 16 1 24 12 28 1 25 13 17 1 26 13 29 1 27 13 30 1 28 14 31 1 29 15 32 1 30 17 18 1 31 18 19 2 32 18 20 2 33 18 21 1 34 21 33 1 35 21 34 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-(5-O-SULFAMOYL-BETA-D-RIBOFURANOSYL)-1H-1,2,4-TRIAZOLE-3- @MOLECULE JAZZOZ10 37 39 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.0426 12.3370 3.0348 N.2 1 JAZZ -0.6200 2 C1 1.3827 12.4262 4.1953 C.2 1 JAZZ 0.7200 3 N2 0.9337 11.4050 4.9403 N.2 1 JAZZ -0.5670 4 C2 1.1902 10.2033 4.3975 C.2 1 JAZZ 0.1054 5 C3 1.8535 9.9529 3.2073 C.2 1 JAZZ 0.2272 6 C4 2.2690 11.0829 2.5320 C.2 1 JAZZ 0.3010 7 N3 1.9520 8.6024 2.9836 N.2 1 JAZZ -0.5653 8 C5 1.3496 8.0385 4.0093 C.2 1 JAZZ 0.0365 9 N4 0.8682 8.9684 4.8934 N.3 1 JAZZ 0.0476 10 N5 1.1658 13.6897 4.6927 N.3 1 JAZZ -0.9000 11 S1 3.1290 11.0398 1.0011 S.1 1 JAZZ 1.4470 12 O1 4.4845 10.5958 1.2418 O.2 1 JAZZ -0.6500 13 O2 2.2725 10.4738 -0.0147 O.2 1 JAZZ -0.6500 14 N6 3.2907 12.6957 0.6255 N.3 1 JAZZ -0.9780 15 C6 0.1679 8.6623 6.1240 C.3 1 JAZZ 0.5356 16 C7 0.9270 9.0515 7.3919 C.3 1 JAZZ 0.2800 17 C8 -0.2223 9.1618 8.3800 C.3 1 JAZZ 0.2800 18 C9 -1.3689 9.7196 7.5328 C.3 1 JAZZ 0.2800 19 C10 -1.5187 11.2391 7.6395 C.3 1 JAZZ 0.2800 20 O3 1.8684 8.0616 7.8120 O.3 1 JAZZ -0.6800 21 O4 -0.5710 7.8450 8.8411 O.3 1 JAZZ -0.6800 22 O5 -1.0825 9.3776 6.1510 O.3 1 JAZZ -0.5600 23 O6 -0.2927 11.9066 7.3522 O.3 1 JAZZ -0.6800 24 H1 1.2360 6.9713 4.1594 H 1 JAZZ 0.1500 25 H2 1.0077 13.6870 5.6925 H 1 JAZZ 0.4000 26 H3 1.8239 14.3646 4.3324 H 1 JAZZ 0.4000 27 H4 2.7531 13.2421 1.3065 H 1 JAZZ 0.4200 28 H5 4.2835 12.9292 0.6635 H 1 JAZZ 0.4200 29 H6 -0.0590 7.5886 6.1129 H 1 JAZZ 0.0000 30 H7 1.4477 10.0077 7.2796 H 1 JAZZ 0.0000 31 H8 0.0172 9.7576 9.2651 H 1 JAZZ 0.0000 32 H9 -2.3233 9.2465 7.7893 H 1 JAZZ 0.0000 33 H10 -2.2709 11.6066 6.9338 H 1 JAZZ 0.0000 34 H11 -1.8231 11.5220 8.6517 H 1 JAZZ 0.0000 35 H12 2.4709 8.4895 8.4493 H 1 JAZZ 0.4000 36 H13 0.2689 7.3510 8.9322 H 1 JAZZ 0.4000 37 H14 -0.1166 11.7416 6.3986 H 1 JAZZ 0.4000 @BOND 1 1 6 2 2 1 2 am 3 2 10 am 4 2 3 2 5 3 4 1 6 4 9 1 7 4 5 2 8 5 7 1 9 5 6 1 10 6 11 1 11 7 8 2 12 8 24 1 13 8 9 am 14 9 15 1 15 10 26 1 16 10 25 1 17 11 14 1 18 11 13 2 19 11 12 2 20 14 28 1 21 14 27 1 22 15 29 1 23 15 22 1 24 15 16 1 25 16 30 1 26 16 20 1 27 16 17 1 28 17 31 1 29 17 21 1 30 17 18 1 31 18 32 1 32 18 22 1 33 18 19 1 34 19 34 1 35 19 33 1 36 19 23 1 37 20 35 1 38 21 36 1 39 23 37 1 @SUBSTRUCTURE 1 JAZZ 1 @COMMENT COMMENT 2-AMINO-9-(BETA-D-RIBOFURANOSYL)-9H-PURINE-6-SULFONAMIDE (A @MOLECULE JEBFEB01 27 29 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 8.1501 1.8946 8.0437 P 1 UNCH 1.3910 2 O1 9.4761 1.8946 8.7656 O.2 1 UNCH -0.7000 3 N1 7.0942 3.1162 8.5327 N.3 1 UNCH -0.7760 4 C1 8.3290 1.8946 6.2618 C.2 1 UNCH -0.1390 5 C2 9.5988 1.8946 5.6684 C.2 1 UNCH -0.1500 6 C3 9.7309 1.8946 4.2791 C.2 1 UNCH -0.1500 7 C4 8.5950 1.8946 3.4708 C.2 1 UNCH -0.1500 8 C5 7.3266 1.8946 4.0490 C.2 1 UNCH -0.1500 9 C6 7.1940 1.8946 5.4379 C.2 1 UNCH -0.1500 10 C7 6.0782 2.5931 9.3528 C.2 1 UNCH 0.1000 11 C8 5.1109 3.3091 10.0311 C.2 1 UNCH -0.1500 12 C9 4.1411 2.5969 10.7420 C.2 1 UNCH -0.1500 13 H1 7.5373 3.9266 8.9421 H 1 UNCH 0.4000 14 H2 10.4891 1.8947 6.2951 H 1 UNCH 0.1500 15 H3 10.7198 1.8947 3.8277 H 1 UNCH 0.1500 16 H4 8.6985 1.8946 2.3887 H 1 UNCH 0.1500 17 H5 6.4408 1.8945 3.4190 H 1 UNCH 0.1500 18 H6 6.2024 1.8945 5.8875 H 1 UNCH 0.1500 19 H7 5.0939 4.3930 10.0086 H 1 UNCH 0.1500 20 H8 3.3697 3.1344 11.2888 H 1 UNCH 0.1500 21 N1B 7.0943 0.6730 8.5327 N.3 1 UNCH -0.7760 22 C7B 6.0783 1.1960 9.3528 C.2 1 UNCH 0.1000 23 C9B 4.1411 1.1921 10.7420 C.2 1 UNCH -0.1500 24 H1B 7.5374 -0.1374 8.9421 H 1 UNCH 0.4000 25 C8B 5.1110 0.4799 10.0312 C.2 1 UNCH -0.1500 26 H8B 3.3698 0.6545 11.2888 H 1 UNCH 0.1500 27 H7B 5.0940 -0.6039 10.0086 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 21 1 5 3 10 1 6 3 13 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 14 1 11 6 7 2 12 6 15 1 13 7 8 1 14 7 16 1 15 8 9 2 16 8 17 1 17 9 18 1 18 10 11 2 19 10 22 1 20 11 12 1 21 11 19 1 22 12 20 1 23 12 23 2 24 21 22 1 25 21 24 1 26 22 25 2 27 23 25 1 28 23 26 1 29 25 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,3-DIHYDRIDO-2-PHENYL-1,3,2-DIAZAPHOSPHOLE (POLYMORPH 1) @MOLECULE JECVES 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.1594 2.2744 8.0811 N.3 1 UNCH 0.0476 2 C1 3.1586 2.2839 9.0179 C.2 1 UNCH 0.2665 3 N2 2.7498 2.7624 10.1780 N.2 1 UNCH -0.5653 4 C2 1.4282 3.0694 9.9886 C.2 1 UNCH 0.0772 5 C3 1.0379 2.7764 8.7025 C.2 1 UNCH -0.3016 6 N3 4.5047 1.8453 8.7823 N.2 1 UNCH 0.9600 7 O1 4.9639 2.0287 7.6467 O.3 1 UNCH -0.5200 8 O2 5.1068 1.3209 9.7270 O.2 1 UNCH -0.5200 9 C4 2.1752 1.7598 6.7192 C.3 1 UNCH 0.2556 10 C5 2.5445 2.8276 5.6775 C.3 1 UNCH 0.2800 11 O3 1.5417 3.8571 5.6501 O.3 1 UNCH -0.6800 12 C6 2.6262 2.2270 4.2601 C.3 1 UNCH 0.2700 13 N4 3.6070 1.1398 4.1801 N.3 1 UNCH -0.5860 14 C7 4.0211 0.8366 2.8117 C.3 1 UNCH -0.0420 15 C8 4.9347 1.5778 3.7599 C.3 1 UNCH -0.0370 16 C9 6.1327 0.8979 4.3280 C.3 1 UNCH 0.0950 17 H1 0.8248 3.4805 10.7890 H 1 UNCH 0.1500 18 H2 0.0863 2.8701 8.1948 H 1 UNCH 0.1500 19 H3 2.8526 0.9005 6.7036 H 1 UNCH 0.0000 20 H4 1.1651 1.3777 6.5232 H 1 UNCH 0.0000 21 H5 3.4961 3.3120 5.9230 H 1 UNCH 0.0000 22 H6 1.6900 4.4350 6.4205 H 1 UNCH 0.4000 23 H7 2.8187 3.0388 3.5439 H 1 UNCH 0.0000 24 H8 1.6397 1.8313 3.9842 H 1 UNCH 0.0000 25 H9 3.5664 1.3858 1.9960 H 1 UNCH 0.1000 26 H10 4.2247 -0.2070 2.6028 H 1 UNCH 0.1000 27 H11 5.1101 2.6330 3.5840 H 1 UNCH 0.1000 28 H12 6.4513 1.3992 5.2470 H 1 UNCH 0.0000 29 H13 5.9419 -0.1547 4.5629 H 1 UNCH 0.0000 30 H14 6.9616 0.9419 3.6145 H 1 UNCH 0.0000 @BOND 1 1 2 am 2 1 5 1 3 1 9 1 4 2 3 2 5 2 6 am 6 3 4 1 7 4 5 2 8 4 17 1 9 5 18 1 10 6 7 1 11 6 8 2 12 9 10 1 13 9 19 1 14 9 20 1 15 10 11 1 16 10 12 1 17 10 21 1 18 11 22 1 19 12 13 1 20 12 23 1 21 12 24 1 22 13 14 1 23 13 15 1 24 14 15 1 25 14 25 1 26 14 26 1 27 15 16 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-(2-METHYL-1-AZIRIDINYL)-3-(2-NITRO-1-IMIDAZOLYL)-2-PROPAN @MOLECULE JECVUI 24 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 5.4404 1.1176 9.5211 C.3 1 UNCH 0.0610 2 C2 4.5837 1.2861 8.2903 C.2 1 UNCH 0.5690 3 O1 3.5576 0.6141 8.1497 O.2 1 UNCH -0.5700 4 N1 4.9914 2.2575 7.3925 N.3 1 UNCH -0.0845 5 O2 6.1981 2.9416 7.6820 O.3 1 UNCH -0.1855 6 C3 5.9601 4.1747 8.2193 C.2 1 UNCH 0.7800 7 O3 4.8655 4.5754 8.5891 O.2 1 UNCH -0.5700 8 N2 7.1275 4.8800 8.2978 N.3 1 UNCH -0.7301 9 C4 7.1332 6.2724 8.6573 C.3 1 UNCH 0.3001 10 C5 4.5892 2.4453 6.0673 C.2 1 UNCH 0.6900 11 O4 5.1905 3.1766 5.2788 O.2 1 UNCH -0.5700 12 N3 3.4867 1.7146 5.6874 N.3 1 UNCH -0.7301 13 C6 2.8714 1.8802 4.3978 C.3 1 UNCH 0.3001 14 H1 5.0930 0.2479 10.0871 H 1 UNCH 0.0000 15 H2 6.4828 0.9424 9.2416 H 1 UNCH 0.0000 16 H3 5.3605 2.0022 10.1577 H 1 UNCH 0.0000 17 H4 7.9006 4.5030 7.7662 H 1 UNCH 0.3700 18 H5 8.1512 6.5567 8.9329 H 1 UNCH 0.0000 19 H6 6.8053 6.8587 7.7948 H 1 UNCH 0.0000 20 H7 6.4548 6.4507 9.4960 H 1 UNCH 0.0000 21 H8 2.9610 1.2559 6.4296 H 1 UNCH 0.3700 22 H9 2.2279 1.0187 4.2060 H 1 UNCH 0.0000 23 H10 2.2723 2.7945 4.4110 H 1 UNCH 0.0000 24 H11 3.6347 1.9570 3.6189 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 10 am 9 5 6 1 10 6 7 2 11 6 8 am 12 8 9 1 13 8 17 1 14 9 18 1 15 9 19 1 16 9 20 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 21 1 21 13 22 1 22 13 23 1 23 13 24 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-ACETYL-N,O-DI(METHYLCARBAMOYL)HYDROXYLAMINE (AT 105 DEG.K @MOLECULE JECYIZ 40 41 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 2.5304 5.0624 5.4752 P 1 JECY 1.2358 2 O1 1.5314 4.1130 4.8834 O.2 1 JECY -0.7000 3 N1 2.1715 6.6905 5.2907 N.3 1 JECY -0.8079 4 N2 2.6197 5.0551 7.1377 N.3 1 JECY -0.8079 5 N3 4.6888 3.4726 5.0506 N.2 1 JECY -0.5639 6 N4 4.0396 2.5251 4.5640 N.1 1 JECY 0.6879 7 N5 3.4858 1.6373 4.1148 N.2 1 JECY -0.3700 8 C1 1.8332 7.2218 6.6266 C.3 1 JECY 0.2700 9 C2 2.0266 8.7241 6.8243 C.3 1 JECY 0.0000 10 C3 1.7146 9.1028 8.2764 C.3 1 JECY 0.0000 11 C4 2.5039 8.2684 9.2891 C.3 1 JECY 0.0000 12 C5 2.3872 6.7607 9.0368 C.3 1 JECY 0.0000 13 C6 2.7682 6.4442 7.5912 C.3 1 JECY 0.2700 14 C7 3.4595 4.1094 7.8414 C.3 1 JECY 0.2700 15 C8 1.1532 7.0276 4.3039 C.3 1 JECY 0.2700 16 C9 4.2077 4.8472 4.7670 C.3 1 JECY 0.2460 17 C10 4.2819 5.1593 3.2678 C.3 1 JECY 0.0000 18 C11 5.6967 5.0747 2.7140 C.3 1 JECY 0.0000 19 H1 0.7899 6.9595 6.8616 H 1 JECY 0.0000 20 H2 3.0576 9.0119 6.5831 H 1 JECY 0.0000 21 H3 1.3694 9.2935 6.1581 H 1 JECY 0.0000 22 H4 1.9275 10.1665 8.4322 H 1 JECY 0.0000 23 H5 0.6417 8.9643 8.4599 H 1 JECY 0.0000 24 H6 3.5612 8.5582 9.2421 H 1 JECY 0.0000 25 H7 2.1577 8.4985 10.3031 H 1 JECY 0.0000 26 H8 3.0432 6.2329 9.7376 H 1 JECY 0.0000 27 H9 1.3612 6.4315 9.2435 H 1 JECY 0.0000 28 H10 3.8087 6.7592 7.4209 H 1 JECY 0.0000 29 H11 3.2294 4.0880 8.9110 H 1 JECY 0.0000 30 H12 3.2783 3.0960 7.4699 H 1 JECY 0.0000 31 H13 4.5229 4.3376 7.7199 H 1 JECY 0.0000 32 H14 0.1723 6.6234 4.5756 H 1 JECY 0.0000 33 H15 1.0653 8.1105 4.1751 H 1 JECY 0.0000 34 H16 1.4270 6.6149 3.3275 H 1 JECY 0.0000 35 H17 4.8680 5.5402 5.3018 H 1 JECY 0.0000 36 H18 3.6267 4.4864 2.7030 H 1 JECY 0.0000 37 H19 3.9036 6.1726 3.0934 H 1 JECY 0.0000 38 H20 6.3692 5.7497 3.2528 H 1 JECY 0.0000 39 H21 5.7046 5.3615 1.6576 H 1 JECY 0.0000 40 H22 6.0962 4.0587 2.7871 H 1 JECY 0.0000 @BOND 1 1 16 1 2 1 4 1 3 1 3 1 4 1 2 2 5 3 15 1 6 3 8 1 7 4 14 1 8 4 13 1 9 5 16 1 10 5 6 2 11 6 7 2 12 8 19 1 13 8 13 1 14 8 9 1 15 9 21 1 16 9 20 1 17 9 10 1 18 10 23 1 19 10 22 1 20 10 11 1 21 11 25 1 22 11 24 1 23 11 12 1 24 12 27 1 25 12 26 1 26 12 13 1 27 13 28 1 28 14 31 1 29 14 30 1 30 14 29 1 31 15 34 1 32 15 33 1 33 15 32 1 34 16 35 1 35 16 17 1 36 17 37 1 37 17 36 1 38 17 18 1 39 18 40 1 40 18 39 1 41 18 38 1 @SUBSTRUCTURE 1 JECY 1 @COMMENT COMMENT 2-((R)-1-AZIDOPROPYL)-2,3,3A,4,5,6,7A-OCTAHYDRO-1,3-DIMETHY @MOLECULE JEFRAN 36 36 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.9681 2.4397 6.3137 S.3 1 JEDY -0.2820 2 S2 -3.8134 3.0001 7.7617 S.2 1 JEDY -0.3800 3 N1 -0.7712 0.7366 5.2184 N.2 1 JEDY -0.6610 4 N2 -1.4071 3.0321 5.2482 N.2 1 JEDY -0.6610 5 N3 -2.8103 1.3238 5.9365 N.2 1 JEDY -0.6610 6 N4 -4.6903 2.5285 5.2096 N.3 1 JEDY -0.6602 7 N5 1.4411 -0.0240 5.3044 N.3 1 JEDY -0.7882 8 N6 0.0974 4.8175 5.3724 N.3 1 JEDY -0.7882 9 C1 0.4639 0.9429 5.5433 C.2 1 JEDY 0.6410 10 C2 -0.2362 3.4798 5.5698 C.2 1 JEDY 0.6410 11 C3 -1.6628 1.7213 5.4956 C.2 1 JEDY 0.8720 12 C4 -3.7505 2.2777 6.2265 C.2 1 JEDY 0.6510 13 C5 -5.6008 3.6680 5.2437 C.3 1 JEDY 0.3001 14 C6 -4.5455 1.8964 3.9040 C.3 1 JEDY 0.3001 15 C7 1.0096 -1.3306 4.8067 C.3 1 JEDY 0.3691 16 C8 2.7321 -0.0290 5.9843 C.3 1 JEDY 0.3691 17 C9 -0.8704 5.6964 4.7213 C.3 1 JEDY 0.3691 18 C10 1.4645 5.3191 5.4219 C.3 1 JEDY 0.3691 19 H1 -5.9022 3.9359 6.2575 H 1 JEDY 0.0000 20 H2 -5.1003 4.5239 4.7806 H 1 JEDY 0.0000 21 H3 -6.5070 3.4266 4.6798 H 1 JEDY 0.0000 22 H4 -4.0922 0.9047 3.9768 H 1 JEDY 0.0000 23 H5 -3.9189 2.5352 3.2743 H 1 JEDY 0.0000 24 H6 -5.5309 1.7807 3.4428 H 1 JEDY 0.0000 25 H7 1.8573 -1.9138 4.4311 H 1 JEDY 0.0000 26 H8 0.5252 -1.9014 5.6059 H 1 JEDY 0.0000 27 H9 0.3102 -1.2252 3.9702 H 1 JEDY 0.0000 28 H10 3.2928 0.8881 5.7769 H 1 JEDY 0.0000 29 H11 3.3642 -0.8570 5.6446 H 1 JEDY 0.0000 30 H12 2.5975 -0.1364 7.0658 H 1 JEDY 0.0000 31 H13 -0.8925 5.5028 3.6439 H 1 JEDY 0.0000 32 H14 -0.6229 6.7520 4.8768 H 1 JEDY 0.0000 33 H15 -1.8772 5.5505 5.1280 H 1 JEDY 0.0000 34 H16 2.0856 4.8177 4.6720 H 1 JEDY 0.0000 35 H17 1.9021 5.1696 6.4142 H 1 JEDY 0.0000 36 H18 1.5129 6.3948 5.2200 H 1 JEDY 0.0000 @BOND 1 1 9 1 2 1 10 1 3 2 12 2 4 3 9 2 5 3 11 am 6 4 10 2 7 4 11 am 8 5 11 2 9 5 12 1 10 6 12 1 11 6 13 1 12 6 14 1 13 7 9 am 14 7 15 1 15 7 16 1 16 8 10 am 17 8 17 1 18 8 18 1 19 13 19 1 20 13 20 1 21 13 21 1 22 14 22 1 23 14 23 1 24 14 24 1 25 15 25 1 26 15 26 1 27 15 27 1 28 16 28 1 29 16 29 1 30 16 30 1 31 17 31 1 32 17 32 1 33 17 33 1 34 18 34 1 35 18 35 1 36 18 36 1 @SUBSTRUCTURE 1 JEDY 1 @COMMENT COMMENT 2,6-BIS(DIMETHYLAMINO)-4-DIMETHYLAMINOTHIOCARBAMOYLIMINO-1, @MOLECULE JEHCUU01 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.3963 0.6104 8.0335 N.2 1 JEHC -0.6200 2 C1 3.5209 0.5261 8.7625 C.2 1 JEHC 0.7200 3 N2 4.7764 0.7217 8.3338 N.2 1 JEHC -0.5670 4 C2 4.8194 1.0627 7.0370 C.2 1 JEHC 0.1054 5 C3 3.7499 1.2028 6.1689 C.2 1 JEHC 0.2272 6 C4 2.4920 0.9602 6.7231 C.2 1 JEHC 0.3925 7 N3 4.1914 1.5608 4.9106 N.2 1 JEHC -0.5653 8 C5 5.5014 1.6401 5.0183 C.2 1 JEHC 0.0365 9 N4 5.9235 1.3476 6.2848 N.3 1 JEHC 0.0476 10 N5 3.3679 0.1548 10.0839 N.3 1 JEHC -0.9000 11 O1 1.3551 1.0623 5.9442 O.3 1 JEHC -0.3625 12 C6 0.1543 0.8681 6.6805 C.3 1 JEHC 0.2800 13 C7 7.2827 1.3420 6.7554 C.3 1 JEHC 0.2556 14 H1 4.2121 -0.2861 10.4198 H 1 JEHC 0.4000 15 H2 2.5010 -0.3513 10.1988 H 1 JEHC 0.4000 16 H4 0.0482 1.6164 7.4737 H 1 JEHC 0.0000 17 H5 0.0989 -0.1472 7.0881 H 1 JEHC 0.0000 18 H6 6.1806 1.9030 4.2170 H 1 JEHC 0.1500 19 H7 7.9551 1.6112 5.9368 H 1 JEHC 0.0000 20 H8 7.3745 2.0716 7.5641 H 1 JEHC 0.0000 21 H9 7.5224 0.3383 7.1155 H 1 JEHC 0.0000 22 H3 -0.6851 0.9949 5.9899 H 1 JEHC 0.0000 @BOND 1 1 6 2 2 1 2 am 3 2 10 am 4 2 3 2 5 3 4 1 6 4 9 1 7 4 5 2 8 5 7 1 9 5 6 1 10 6 11 1 11 7 8 2 12 8 18 1 13 8 9 am 14 9 13 1 15 10 15 1 16 10 14 1 17 11 12 1 18 12 22 1 19 12 17 1 20 12 16 1 21 13 21 1 22 13 20 1 23 13 19 1 @SUBSTRUCTURE 1 JEHC 1 @COMMENT COMMENT O-6-,9-DIMETHYLGUANINE @MOLECULE JEHXOJ 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 S2 2.4046 9.0021 11.8987 S.1 1 JEHX 1.4470 2 O4 3.2114 8.2944 12.8631 O.2 1 JEHX -0.6500 3 O5 1.0744 8.5617 11.5273 O.2 1 JEHX -0.6500 4 N1 3.3008 8.8760 10.4071 N.3 1 JEHX -0.3930 5 N2 2.7926 7.8614 9.5690 N.3 1 JEHX -0.5150 6 C7 2.4311 10.7350 12.1928 C.2 1 JEHX -0.0090 7 C8 3.4349 11.2817 12.9982 C.2 1 JEHX -0.1500 8 C9 3.4486 12.6560 13.2351 C.2 1 JEHX -0.1500 9 C10 2.4611 13.4711 12.6802 C.2 1 JEHX -0.1500 10 C11 1.4503 12.9168 11.8936 C.2 1 JEHX -0.1500 11 C12 1.4276 11.5437 11.6505 C.2 1 JEHX -0.1500 12 H1 4.2957 8.7446 10.6608 H 1 JEHX 0.4200 13 H2 3.0352 6.9194 9.9221 H 1 JEHX 0.4500 14 H3 1.7496 7.9113 9.5887 H 1 JEHX 0.4500 15 H4 3.1064 7.9751 8.5938 H 1 JEHX 0.4500 16 H10 4.1993 10.6589 13.4587 H 1 JEHX 0.1500 17 H11 4.2203 13.0965 13.8642 H 1 JEHX 0.1500 18 H12 2.4701 14.5423 12.8754 H 1 JEHX 0.1500 19 H13 0.6739 13.5600 11.4828 H 1 JEHX 0.1500 20 H14 0.6200 11.1262 11.0533 H 1 JEHX 0.1500 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 6 1 5 4 5 1 6 4 12 1 7 5 13 1 8 5 14 1 9 5 15 1 10 6 7 2 11 6 11 1 12 7 8 1 13 7 16 1 14 8 9 2 15 8 17 1 16 9 10 1 17 9 18 1 18 10 11 2 19 10 19 1 20 11 20 1 @SUBSTRUCTURE 1 JEHX 1 @COMMENT COMMENT BENZENESULFONYLHYDRAZINIUM PHENYLSULFONATE @MOLECULE JELKUG 22 22 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -0.6270 2.6130 5.6867 CL 1 UNCH -0.3160 2 CL2 -2.0911 -0.1650 5.4027 CL 1 UNCH -0.3160 3 P1 -0.7564 0.8080 6.5458 P 1 UNCH 1.3320 4 O1 0.5668 0.0971 6.5631 O.3 1 UNCH -0.7000 5 O2 -2.8545 1.6092 7.9869 O.3 1 UNCH -0.6800 6 C1 -1.5558 1.0078 8.1808 C.3 1 UNCH 0.2800 7 C2 -1.7466 -0.3549 8.8722 C.3 1 UNCH 0.0000 8 C3 -2.3190 -0.2300 10.2831 C.3 1 UNCH 0.0000 9 C4 -1.4771 0.7000 11.1483 C.3 1 UNCH 0.0000 10 C5 -1.3066 2.0659 10.4945 C.3 1 UNCH 0.0000 11 C6 -0.7368 1.9480 9.0814 C.3 1 UNCH 0.0000 12 H1 -3.4172 0.9857 7.4900 H 1 UNCH 0.4000 13 H2 -0.7841 -0.8792 8.9163 H 1 UNCH 0.0000 14 H3 -2.4224 -0.9852 8.2828 H 1 UNCH 0.0000 15 H4 -3.3482 0.1458 10.2334 H 1 UNCH 0.0000 16 H5 -2.3663 -1.2213 10.7481 H 1 UNCH 0.0000 17 H6 -0.4911 0.2498 11.3168 H 1 UNCH 0.0000 18 H7 -1.9471 0.8168 12.1313 H 1 UNCH 0.0000 19 H8 -0.6416 2.6856 11.1067 H 1 UNCH 0.0000 20 H9 -2.2752 2.5795 10.4610 H 1 UNCH 0.0000 21 H10 -0.7039 2.9523 8.6437 H 1 UNCH 0.0000 22 H11 0.2989 1.5907 9.1353 H 1 UNCH 0.0000 @BOND 1 1 3 1 2 2 3 1 3 3 4 1 4 3 6 1 5 5 6 1 6 5 12 1 7 6 7 1 8 6 11 1 9 7 8 1 10 7 13 1 11 7 14 1 12 8 9 1 13 8 15 1 14 8 16 1 15 9 10 1 16 9 17 1 17 9 18 1 18 10 11 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT ALPHA-HYDROXYCYCLOHEXYLPHOSPHONIC ACID DICHLOROANHYDRIDE (A @MOLECULE JELREX 24 26 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 2.0878 1.8267 14.5933 O.3 1 JELR -0.6330 2 N1 3.1560 1.3639 14.0898 N.2 1 JELR 0.6570 3 C1 3.3060 0.8330 12.9077 C.2 1 JELR -0.0822 4 C2 4.7442 0.4795 12.7176 C.2 1 JELR 0.4838 5 O2 5.2248 -0.0702 11.7577 O.2 1 JELR -0.5700 6 C3 6.7351 0.8111 14.3346 C.2 1 JELR -0.1500 7 C4 7.0418 1.2987 15.6089 C.2 1 JELR -0.1500 8 C5 6.0367 1.8382 16.4418 C.2 1 JELR -0.1500 9 C6 4.7050 1.9006 16.0179 C.2 1 JELR -0.1500 10 C7 4.4277 1.4123 14.7567 C.2 1 JELR -0.0280 11 C8 5.4167 0.8868 13.9419 C.2 1 JELR 0.0862 12 N2 2.4977 1.1058 10.7166 N.2 1 JELR -0.6200 13 C9 2.2670 0.6385 11.9526 C.2 1 JELR 0.7062 14 N3 1.1738 -0.0197 12.3658 N.2 1 JELR -0.6200 15 C10 0.2219 -0.1996 11.4325 C.2 1 JELR 0.1600 16 C11 0.3409 0.2365 10.1323 C.2 1 JELR -0.1500 17 C12 1.5140 0.8879 9.8251 C.2 1 JELR 0.1600 18 H1 7.4958 0.3926 13.6844 H 1 JELR 0.1500 19 H2 8.0694 1.2627 15.9667 H 1 JELR 0.1500 20 H3 6.3045 2.2109 17.4293 H 1 JELR 0.1500 21 H4 3.9259 2.3139 16.6511 H 1 JELR 0.1500 22 H5 -0.6677 -0.7231 11.7712 H 1 JELR 0.1500 23 H6 -0.4370 0.0764 9.3988 H 1 JELR 0.1500 24 H7 1.7026 1.2646 8.8238 H 1 JELR 0.1500 @BOND 1 1 2 1 2 2 10 1 3 2 3 2 4 3 13 1 5 3 4 1 6 4 11 1 7 4 5 2 8 6 18 1 9 6 11 1 10 6 7 2 11 7 19 1 12 7 8 1 13 8 20 1 14 8 9 2 15 9 21 1 16 9 10 1 17 10 11 2 18 12 17 1 19 12 13 2 20 13 14 am 21 14 15 2 22 15 22 1 23 15 16 1 24 16 23 1 25 16 17 2 26 17 24 1 @SUBSTRUCTURE 1 JELR 1 @COMMENT COMMENT 2-(PYRIMIDIN-2-YL)ISATOGEN @MOLECULE JELRIB 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 3.0598 6.0885 11.9040 N.2 1 JELR 0.6570 2 O1 3.7802 5.0927 12.2131 O.3 1 JELR -0.6330 3 C1 1.7645 6.1755 12.0209 C.2 1 JELR 0.0040 4 C2 1.3274 7.5059 11.5239 C.2 1 JELR 0.4838 5 O2 0.1831 7.8835 11.4811 O.2 1 JELR -0.5700 6 C3 2.7462 9.4490 10.5742 C.2 1 JELR -0.1500 7 C4 4.0692 9.7949 10.2817 C.2 1 JELR -0.1500 8 C5 5.1285 8.8928 10.5267 C.2 1 JELR -0.1500 9 C6 4.8876 7.6260 11.0691 C.2 1 JELR -0.1500 10 C7 3.5743 7.3085 11.3492 C.2 1 JELR -0.0280 11 C8 2.5379 8.1967 11.1080 C.2 1 JELR 0.0862 12 C9 1.0010 5.0635 12.5751 C.2 1 JELR 0.7200 13 O3 0.7656 4.9852 13.7636 O.2 1 JELR -0.5700 14 O4 0.6300 4.2543 11.5695 O.3 1 JELR -0.4300 15 C10 -0.1345 3.1290 12.0015 C.3 1 JELR 0.2800 16 H1 1.9238 10.1323 10.3905 H 1 JELR 0.1500 17 H2 4.2895 10.7740 9.8588 H 1 JELR 0.1500 18 H3 6.1488 9.1908 10.2890 H 1 JELR 0.1500 19 H4 5.6969 6.9276 11.2605 H 1 JELR 0.1500 20 H5 -1.0696 3.4569 12.4666 H 1 JELR 0.0000 21 H6 0.4471 2.5124 12.6943 H 1 JELR 0.0000 22 H7 -0.3777 2.5262 11.1222 H 1 JELR 0.0000 @BOND 1 1 10 1 2 1 3 2 3 1 2 1 4 3 12 1 5 3 4 1 6 4 11 1 7 4 5 2 8 6 16 1 9 6 11 1 10 6 7 2 11 7 17 1 12 7 8 1 13 8 18 1 14 8 9 2 15 9 19 1 16 9 10 1 17 10 11 2 18 12 14 1 19 12 13 2 20 14 15 1 21 15 22 1 22 15 21 1 23 15 20 1 @SUBSTRUCTURE 1 JELR 1 @COMMENT COMMENT 2-METHOXYCARBONYLISATOGEN @MOLECULE JEMHIS 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -2.0047 0.4667 5.9190 P 1 UNCH 1.1712 2 O1 -0.5192 -0.0906 5.5751 O.3 1 UNCH -0.7712 3 O2 -2.4731 -0.4177 7.0484 O.2 1 UNCH -0.9500 4 O3 -2.7155 0.5139 4.5967 O.3 1 UNCH -0.9500 5 F1 -2.7904 2.7760 6.6928 F 1 UNCH -0.3400 6 C1 -1.6314 2.0766 6.5916 C.3 1 UNCH 0.6800 7 F2 -0.8244 2.7381 5.7249 F 1 UNCH -0.3400 8 N1 -0.7010 3.3804 8.4618 N.3 1 UNCH -0.8530 9 C2 -0.9774 1.9861 7.9454 C.3 1 UNCH 0.5030 10 H1 -0.6692 -0.9402 5.1138 H 1 UNCH 0.5000 11 H2 -0.2594 3.3628 9.3854 H 1 UNCH 0.4500 12 H3 -1.5899 3.8984 8.5131 H 1 UNCH 0.4500 13 H4 -0.0961 3.8766 7.7926 H 1 UNCH 0.4500 14 H5 -0.0100 1.4790 7.9070 H 1 UNCH 0.0000 15 H6 -1.6224 1.5154 8.6915 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 1 6 1 5 2 10 1 6 5 6 1 7 6 7 1 8 6 9 1 9 8 9 1 10 8 11 1 11 8 12 1 12 8 13 1 13 9 14 1 14 9 15 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-AMINO-1,1-DIFLUOROPHOSPHONIC ACID @MOLECULE JEMWUT 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 1.6286 0.8663 -4.4815 O.3 1 JEMW -0.5600 2 C1 1.9416 2.1108 -3.8685 C.3 1 JEMW 0.2800 3 C2 1.0806 2.4151 -2.6485 C.3 1 JEMW 0.2800 4 O2 -0.2901 2.0921 -2.9042 O.3 1 JEMW -0.3567 5 C3 -0.6523 0.7622 -2.7092 C.2 1 JEMW -0.0615 6 C4 0.1836 -0.2872 -2.9338 C.2 1 JEMW -0.2764 7 C5 1.5191 -0.2191 -3.5765 C.3 1 JEMW 1.0982 8 C6 -2.1226 0.6350 -2.2831 C.3 1 JEMW 0.8182 9 C7 -2.3522 0.9594 -0.7945 C.3 1 JEMW 1.0200 10 C8 -0.0931 -1.7037 -2.5856 C.3 1 JEMW 1.1582 11 F1 -2.6000 -0.6077 -2.5855 F 1 JEMW -0.3400 12 F2 -2.8811 1.4792 -3.0519 F 1 JEMW -0.3400 13 F3 -3.6530 0.8259 -0.4381 F 1 JEMW -0.3400 14 F4 -1.6310 0.1470 0.0189 F 1 JEMW -0.3400 15 F5 -1.9872 2.2306 -0.4866 F 1 JEMW -0.3400 16 F6 -0.9382 -1.8037 -1.5275 F 1 JEMW -0.3400 17 F7 1.0199 -2.3810 -2.2094 F 1 JEMW -0.3400 18 F8 -0.6555 -2.3811 -3.6115 F 1 JEMW -0.3400 19 F9 1.7884 -1.3230 -4.3159 F 1 JEMW -0.3400 20 F10 2.5123 -0.1162 -2.6577 F 1 JEMW -0.3400 21 H1 3.0063 2.1428 -3.6127 H 1 JEMW 0.0000 22 H2 1.7687 2.8767 -4.6321 H 1 JEMW 0.0000 23 H3 1.4331 1.8948 -1.7491 H 1 JEMW 0.0000 24 H4 1.1365 3.4859 -2.4239 H 1 JEMW 0.0000 @BOND 1 1 7 1 2 1 2 1 3 2 22 1 4 2 21 1 5 2 3 1 6 3 24 1 7 3 23 1 8 3 4 1 9 4 5 1 10 5 8 1 11 5 6 2 12 6 10 1 13 6 7 1 14 7 20 1 15 7 19 1 16 8 12 1 17 8 11 1 18 8 9 1 19 9 15 1 20 9 14 1 21 9 13 1 22 10 18 1 23 10 17 1 24 10 16 1 @SUBSTRUCTURE 1 JEMW 1 @COMMENT COMMENT 6-TRIFLUOROMETHYL-5-PERFLUOROETHYL-7,7-DIFLUORO-2,3-DIHYDRO @MOLECULE JESFES 25 24 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 0.0000 2.3253 6.2968 SI 1 UNCH 1.3880 2 N1 1.1521 3.0367 5.3653 N.3 1 UNCH -0.9770 3 H1 0.7330 3.8813 4.9911 H 1 UNCH 0.3600 4 C1 1.9693 2.4160 4.3427 C.3 1 UNCH 0.2700 5 H2 2.5429 1.5707 4.7390 H 1 UNCH 0.0000 6 H3 2.6911 3.1435 3.9568 H 1 UNCH 0.0000 7 H4 1.3663 2.0653 3.4979 H 1 UNCH 0.0000 8 N1K 0.7114 1.1733 7.2284 N.3 1 UNCH -0.9770 9 N1E -1.1518 1.6139 5.3651 N.3 1 UNCH -0.9770 10 N1N -0.7115 3.4772 7.2283 N.3 1 UNCH -0.9770 11 H1K 1.5559 1.5924 7.6027 H 1 UNCH 0.3600 12 C1K 0.0905 0.3561 8.2510 C.3 1 UNCH 0.2700 13 H1E -0.7327 0.7693 4.9908 H 1 UNCH 0.3600 14 C1E -1.9689 2.2347 4.3423 C.3 1 UNCH 0.2700 15 H1N -1.5561 3.0581 7.6025 H 1 UNCH 0.3600 16 C1N -0.0908 4.2943 8.2511 C.3 1 UNCH 0.2700 17 H2K -0.7547 -0.2175 7.8545 H 1 UNCH 0.0000 18 H3K 0.8179 -0.3657 8.6370 H 1 UNCH 0.0000 19 H4K -0.2603 0.9591 9.0957 H 1 UNCH 0.0000 20 H2E -2.5426 3.0800 4.7386 H 1 UNCH 0.0000 21 H3E -2.6906 1.5072 3.9562 H 1 UNCH 0.0000 22 H4E -1.3657 2.5855 3.4977 H 1 UNCH 0.0000 23 H2N 0.7545 4.8679 7.8549 H 1 UNCH 0.0000 24 H3N -0.8183 5.0160 8.6371 H 1 UNCH 0.0000 25 H4N 0.2599 3.6912 9.0958 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 4 5 1 8 4 6 1 9 4 7 1 10 8 11 1 11 8 12 1 12 9 13 1 13 9 14 1 14 10 15 1 15 10 16 1 16 12 17 1 17 12 18 1 18 12 19 1 19 14 20 1 20 14 21 1 21 14 22 1 22 16 23 1 23 16 24 1 24 16 25 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT TETRAKIS(METHYLAMINO)SILANE @MOLECULE JETJUN 18 17 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 6.9504 4.2128 3.8606 P 1 JETJ 1.2424 2 P2 6.9550 3.9861 6.9058 P 1 JETJ 1.1712 3 C1 7.9778 3.9168 5.3394 C.3 1 JETJ 0.2800 4 C2 9.1992 4.8205 5.3975 C.3 1 JETJ 0.0000 5 O1 8.4760 2.5399 5.3204 O.3 1 JETJ -0.6800 6 O2 5.5641 3.4164 4.0605 O.3 1 JETJ -0.7712 7 O3 6.7645 5.6293 3.4051 O.2 1 JETJ -0.7000 8 O4 7.6002 3.3251 2.6771 O.3 1 JETJ -0.7712 9 O5 5.5184 3.7010 6.5400 O.3 1 JETJ -0.9500 10 O6 7.0430 5.5246 7.3682 O.3 1 JETJ -0.7712 11 O7 7.6721 3.1623 7.9438 O.2 1 JETJ -0.9500 12 H1 9.8055 4.6027 6.2827 H 1 JETJ 0.0000 13 H2 9.8340 4.6666 4.5187 H 1 JETJ 0.0000 14 H3 8.9074 5.8740 5.4274 H 1 JETJ 0.0000 15 H4 7.0857 3.4599 1.8635 H 1 JETJ 0.5000 16 H5 5.3053 3.4100 5.0377 H 1 JETJ 0.5000 17 H6 6.5485 5.5967 8.2039 H 1 JETJ 0.5000 18 H9 8.4147 2.2641 6.2669 H 1 JETJ 0.4000 @BOND 1 1 8 1 2 1 7 2 3 1 6 1 4 1 3 1 5 2 11 2 6 2 10 1 7 2 9 1 8 2 3 1 9 3 5 1 10 3 4 1 11 4 14 1 12 4 13 1 13 4 12 1 14 5 18 1 15 6 16 1 16 8 15 1 17 10 17 1 @SUBSTRUCTURE 1 JETJ 1 @COMMENT COMMENT SODIUM TRIHYDROGEN-1-HYDROXY-1,1-DIPHOSPHONATOETHANE MONOHY @MOLECULE JEVXIR 26 26 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 1.0876 0.4374 6.0087 O.3 1 JEVX -0.3790 2 O2 -2.4231 3.1210 3.9625 O.2 1 JEVX -0.5700 3 O3 0.0501 -0.5982 2.3420 O.2 1 JEVX -0.5700 4 N1 0.8121 0.6136 4.6581 N.3 1 JEVX -0.5210 5 C1 -1.0718 1.2991 3.2403 C.2 1 JEVX 0.0288 6 C2 -2.1890 2.2737 3.1018 C.2 1 JEVX 0.4946 7 C3 -3.0772 2.1602 1.8819 C.3 1 JEVX 0.0610 8 C4 -2.3633 1.5869 0.6476 C.3 1 JEVX 0.0000 9 C5 -1.7355 0.2278 0.9942 C.3 1 JEVX 0.0610 10 C6 -0.8265 0.2573 2.2039 C.2 1 JEVX 0.4946 11 C7 -0.2847 1.3796 4.3272 C.2 1 JEVX -0.0500 12 C8 -3.4050 1.3768 -0.4689 C.3 1 JEVX 0.0000 13 C9 -1.2968 2.5679 0.1216 C.3 1 JEVX 0.0000 14 H1 -3.4648 3.1610 1.6539 H 1 JEVX 0.0000 15 H2 -1.1488 -0.1375 0.1421 H 1 JEVX 0.0000 16 H3 -0.4793 2.1321 5.0908 H 1 JEVX 0.1500 17 H4 -2.9410 0.9595 -1.3698 H 1 JEVX 0.0000 18 H5 -0.8091 2.1718 -0.7765 H 1 JEVX 0.0000 19 H6 -1.7475 3.5308 -0.1450 H 1 JEVX 0.0000 20 H7 1.9699 0.8427 6.1086 H 1 JEVX 0.4000 21 H8 -3.9304 1.5310 2.1649 H 1 JEVX 0.0000 22 H9 -2.5155 -0.5153 1.2030 H 1 JEVX 0.0000 23 H10 -3.8835 2.3228 -0.7470 H 1 JEVX 0.0000 24 H11 -4.1946 0.6862 -0.1518 H 1 JEVX 0.0000 25 H12 -0.5119 2.7672 0.8577 H 1 JEVX 0.0000 26 H13 0.8904 -0.2456 4.0910 H 1 JEVX 0.4000 @BOND 1 1 20 1 2 1 4 1 3 2 6 2 4 3 10 2 5 4 26 1 6 4 11 1 7 5 11 2 8 5 10 1 9 5 6 1 10 6 7 1 11 7 21 1 12 7 14 1 13 7 8 1 14 8 13 1 15 8 12 1 16 8 9 1 17 9 22 1 18 9 15 1 19 9 10 1 20 11 16 1 21 12 24 1 22 12 23 1 23 12 17 1 24 13 25 1 25 13 19 1 26 13 18 1 @SUBSTRUCTURE 1 JEVX 1 @COMMENT COMMENT 5,5-DIMETHYL-2-(N-HYDROXY)AMINOMETHYLENE-M-BENZOQUINONE 2-( @MOLECULE JEWFAS 38 39 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -2.0483 0.9538 7.2302 P 1 UNCH 1.5070 2 CL1 -0.5645 -2.9566 9.8238 CL 1 UNCH -0.2900 3 CL2 -2.0215 -1.3879 2.9716 CL 1 UNCH -0.2900 4 O1 -0.4526 1.0791 7.4239 O.3 1 UNCH -0.5512 5 O2 -2.5399 1.8961 6.1770 O.2 1 UNCH -0.7000 6 N1 -2.6357 1.2912 8.7171 N.3 1 UNCH -0.8979 7 N2 -2.3582 -0.6382 6.9813 N.3 1 UNCH -0.8079 8 N3 -3.8230 4.3049 12.2011 N.2 1 UNCH -0.6200 9 C1 -2.1463 2.5468 9.2858 C.3 1 UNCH 0.4135 10 C2 -0.6065 2.5502 9.3336 C.3 1 UNCH 0.0000 11 C3 -0.0027 2.3168 7.9524 C.3 1 UNCH 0.2800 12 C4 -1.5110 -1.6623 7.6184 C.3 1 UNCH 0.2700 13 C5 -1.4741 -1.5786 9.1478 C.3 1 UNCH 0.2900 14 C6 -2.6773 -1.0193 5.5909 C.3 1 UNCH 0.2700 15 C7 -1.5156 -0.8731 4.6011 C.3 1 UNCH 0.2900 16 C8 -3.2999 4.0063 10.9904 C.2 1 UNCH 0.1600 17 C9 -2.7230 2.7809 10.6636 C.2 1 UNCH -0.1435 18 C10 -2.6868 1.8084 11.6704 C.2 1 UNCH -0.1500 19 C11 -3.2194 2.0869 12.9259 C.2 1 UNCH -0.1500 20 C12 -3.7718 3.3375 13.1407 C.2 1 UNCH 0.1600 21 H1 -3.6499 1.3261 8.6889 H 1 UNCH 0.3600 22 H2 -2.4741 3.3625 8.6276 H 1 UNCH 0.0000 23 H3 -0.2416 3.5041 9.7333 H 1 UNCH 0.0000 24 H4 -0.2523 1.7616 10.0107 H 1 UNCH 0.0000 25 H5 1.0886 2.2775 8.0227 H 1 UNCH 0.0000 26 H6 -0.2642 3.1251 7.2610 H 1 UNCH 0.0000 27 H7 -0.4882 -1.5982 7.2282 H 1 UNCH 0.0000 28 H8 -1.8915 -2.6578 7.3549 H 1 UNCH 0.0000 29 H9 -2.4818 -1.6125 9.5725 H 1 UNCH 0.0000 30 H10 -0.9680 -0.6757 9.4946 H 1 UNCH 0.0000 31 H11 -3.0598 -2.0482 5.5711 H 1 UNCH 0.0000 32 H12 -3.5189 -0.4011 5.2530 H 1 UNCH 0.0000 33 H13 -1.1742 0.1628 4.5259 H 1 UNCH 0.0000 34 H14 -0.6654 -1.4996 4.8842 H 1 UNCH 0.0000 35 H15 -3.3622 4.8154 10.2666 H 1 UNCH 0.1500 36 H16 -2.2465 0.8326 11.4812 H 1 UNCH 0.1500 37 H17 -3.2032 1.3462 13.7175 H 1 UNCH 0.1500 38 H18 -4.2000 3.6030 14.1031 H 1 UNCH 0.1500 @BOND 1 1 4 1 2 1 5 2 3 1 6 1 4 1 7 1 5 2 13 1 6 3 15 1 7 4 11 1 8 6 9 1 9 6 21 1 10 7 12 1 11 7 14 1 12 8 16 2 13 8 20 1 14 9 10 1 15 9 17 1 16 9 22 1 17 10 11 1 18 10 23 1 19 10 24 1 20 11 25 1 21 11 26 1 22 12 13 1 23 12 27 1 24 12 28 1 25 13 29 1 26 13 30 1 27 14 15 1 28 14 31 1 29 14 32 1 30 15 33 1 31 15 34 1 32 16 17 1 33 16 35 1 34 17 18 2 35 18 19 1 36 18 36 1 37 19 20 2 38 19 37 1 39 20 38 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4-(3'-PYRIDYL)CYCLOPHOSPHAMIDE @MOLECULE JEWPIK 19 21 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 3.8473 8.9061 0.2478 N.3 1 JEWP -0.1000 2 C1 4.9599 8.3287 0.8782 C.2 1 JEWP 0.6156 3 C2 4.6711 8.3431 2.3492 C.2 1 JEWP 0.1544 4 C3 3.4203 8.8043 2.4788 C.2 1 JEWP -0.0382 5 N2 2.9062 9.1868 1.2512 N.3 1 JEWP -0.2200 6 C4 1.6478 8.8065 0.8158 C.2 1 JEWP -0.0382 7 C5 1.6969 8.3468 -0.4412 C.2 1 JEWP 0.1544 8 C6 3.1465 8.3309 -0.8231 C.2 1 JEWP 0.6156 9 O1 5.9999 7.9369 0.3773 O.2 1 JEWP -0.5700 10 O2 3.5796 7.9398 -1.8934 O.2 1 JEWP -0.5700 11 CL1 5.7097 7.7094 3.5162 CL 1 JEWP -0.1400 12 CL2 0.4653 7.7158 -1.4042 CL 1 JEWP -0.1400 13 C7 2.5416 8.8591 3.6869 C.3 1 JEWP 0.3682 14 C8 0.4982 8.8616 1.7698 C.3 1 JEWP 0.3682 15 S1 0.9477 8.0179 3.3371 S.3 1 JEWP -0.4600 16 H1 2.9994 8.3669 4.5497 H 1 JEWP 0.0000 17 H2 2.3372 9.8984 3.9641 H 1 JEWP 0.0000 18 H3 0.2360 9.9010 1.9927 H 1 JEWP 0.0000 19 H4 -0.3926 8.3711 1.3672 H 1 JEWP 0.0000 @BOND 1 1 8 am 2 1 5 1 3 1 2 am 4 2 9 2 5 2 3 1 6 3 11 1 7 3 4 2 8 4 13 1 9 4 5 1 10 5 6 1 11 6 14 1 12 6 7 2 13 7 12 1 14 7 8 1 15 8 10 2 16 13 17 1 17 13 16 1 18 13 15 1 19 14 19 1 20 14 18 1 21 14 15 1 @SUBSTRUCTURE 1 JEWP 1 @COMMENT COMMENT SYN-3,7-DICHLORO-4,6-(2-THIA-1,3-TRIMETHYLENE)-1,5-DIAZABIC @MOLECULE JEXREJ 34 34 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 13.7021 1.0491 2.9003 S.1 1 UNCH 1.3328 2 S2 13.2007 3.6859 1.7897 S.1 1 UNCH 1.3328 3 O1 15.0950 1.4295 2.7799 O.2 1 UNCH -0.6500 4 O2 13.2917 0.2715 4.0545 O.2 1 UNCH -0.6500 5 O3 13.6230 3.1487 0.5124 O.2 1 UNCH -0.6500 6 O4 12.1725 4.7108 1.8247 O.2 1 UNCH -0.6500 7 N1 7.2199 1.5233 3.8272 N.3 1 UNCH -0.8382 8 N2 12.7485 2.4237 2.7930 N.3 1 UNCH -0.4750 9 C1 8.5731 1.7738 3.5726 C.2 1 UNCH 0.1000 10 C2 9.5281 1.8671 4.6000 C.2 1 UNCH -0.1500 11 C3 10.8868 2.1035 4.3427 C.2 1 UNCH -0.1500 12 C4 11.3424 2.2538 3.0363 C.2 1 UNCH 0.1990 13 C5 10.4273 2.1281 1.9923 C.2 1 UNCH -0.1500 14 C6 9.0704 1.8973 2.2630 C.2 1 UNCH -0.1500 15 C7 6.2389 1.8974 2.8075 C.3 1 UNCH 0.3691 16 C8 6.7331 1.5578 5.2056 C.3 1 UNCH 0.3691 17 C9 13.2716 0.1094 1.4454 C.3 1 UNCH 0.1052 18 C10 14.6107 4.3903 2.6229 C.3 1 UNCH 0.1052 19 H1 9.2431 1.7563 5.6420 H 1 UNCH 0.1500 20 H2 11.5785 2.1574 5.1804 H 1 UNCH 0.1500 21 H3 10.7407 2.2129 0.9545 H 1 UNCH 0.1500 22 H4 8.4094 1.8056 1.4060 H 1 UNCH 0.1500 23 H5 6.3205 2.9599 2.5524 H 1 UNCH 0.0000 24 H6 6.3566 1.2911 1.9032 H 1 UNCH 0.0000 25 H7 5.2149 1.7209 3.1559 H 1 UNCH 0.0000 26 H8 6.8450 2.5582 5.6379 H 1 UNCH 0.0000 27 H9 7.2553 0.8248 5.8300 H 1 UNCH 0.0000 28 H10 5.6715 1.2901 5.2556 H 1 UNCH 0.0000 29 H11 13.5156 0.6709 0.5456 H 1 UNCH 0.0000 30 H12 12.2126 -0.1487 1.4787 H 1 UNCH 0.0000 31 H13 13.8636 -0.8092 1.4645 H 1 UNCH 0.0000 32 H14 15.4909 3.7659 2.4856 H 1 UNCH 0.0000 33 H15 14.8016 5.3685 2.1738 H 1 UNCH 0.0000 34 H16 14.3698 4.5198 3.6796 H 1 UNCH 0.0000 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 17 1 5 2 5 2 6 2 6 2 7 2 8 1 8 2 18 1 9 7 9 1 10 7 15 1 11 7 16 1 12 8 12 1 13 9 10 1 14 9 14 2 15 10 11 2 16 10 19 1 17 11 12 1 18 11 20 1 19 12 13 2 20 13 14 1 21 13 21 1 22 14 22 1 23 15 23 1 24 15 24 1 25 15 25 1 26 16 26 1 27 16 27 1 28 16 28 1 29 17 29 1 30 17 30 1 31 17 31 1 32 18 32 1 33 18 33 1 34 18 34 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4-(N,N-DIMETHYLAMINO)-N,N-DIMETHANESULFONANILIDE @MOLECULE JEYBUK 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 5.5522 5.1676 15.9119 N.3 1 JEYB 0.0332 2 C1 4.8380 4.1926 15.2696 C.2 1 JEYB -0.3016 3 C2 4.0842 3.5143 16.2090 C.2 1 JEYB -0.1810 4 C3 3.9078 3.8909 18.7957 C.2 1 JEYB -0.1500 5 C4 4.3917 4.7017 19.8255 C.2 1 JEYB 0.0825 6 O1 3.9882 4.5130 21.1170 O.3 1 JEYB -0.5325 7 C5 5.2970 5.7253 19.5810 C.2 1 JEYB -0.1500 8 C6 5.7587 5.9722 18.2857 C.2 1 JEYB -0.1500 9 C7 5.2717 5.1554 17.2577 C.2 1 JEYB -0.1516 10 C8 4.3573 4.1241 17.4779 C.2 1 JEYB 0.0000 11 C9 3.1478 2.3783 15.9430 C.3 1 JEYB 0.2420 12 C10 3.7107 1.0324 16.3346 C.2 1 JEYB 0.6590 13 O2 4.8062 0.7636 16.7965 O.2 1 JEYB -0.5700 14 O3 2.8203 0.0378 16.1133 O.3 1 JEYB -0.6500 15 H1 6.1935 5.8098 15.4676 H 1 JEYB 0.2700 16 H2 4.9306 4.0608 14.1996 H 1 JEYB 0.1500 17 H3 3.2030 3.0919 18.9929 H 1 JEYB 0.1500 18 H4 3.4030 3.7388 21.1444 H 1 JEYB 0.4500 19 H5 5.6530 6.3366 20.4062 H 1 JEYB 0.1500 20 H6 6.4702 6.7680 18.0927 H 1 JEYB 0.1500 21 H7 2.9038 2.3440 14.8747 H 1 JEYB 0.0000 22 H8 2.2186 2.5383 16.5019 H 1 JEYB 0.0000 23 H9 3.3050 -0.7676 16.3934 H 1 JEYB 0.5000 @BOND 1 1 15 1 2 1 9 1 3 1 2 1 4 2 16 1 5 2 3 2 6 3 11 1 7 3 10 1 8 4 17 1 9 4 10 1 10 4 5 2 11 5 7 1 12 5 6 1 13 6 18 1 14 7 19 1 15 7 8 2 16 8 20 1 17 8 9 1 18 9 10 2 19 11 22 1 20 11 21 1 21 11 12 1 22 12 14 1 23 12 13 2 24 14 23 1 @SUBSTRUCTURE 1 JEYB 1 @COMMENT COMMENT 5-HYDROXYINDOLE-3-ACETIC ACID @MOLECULE JIDHIN 32 33 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 8.1469 6.8120 -2.6986 S.1 1 UNCH 1.4470 2 C1 4.9967 8.0918 0.3527 C.2 1 UNCH -0.1435 3 C2 4.9668 6.7996 -0.1902 C.2 1 UNCH -0.1500 4 C3 5.9289 6.3990 -1.1194 C.2 1 UNCH -0.1500 5 C4 6.9200 7.3002 -1.5136 C.2 1 UNCH -0.0090 6 C5 6.9516 8.5975 -0.9956 C.2 1 UNCH -0.1500 7 C6 5.9876 8.9904 -0.0659 C.2 1 UNCH -0.1500 8 C7 3.9417 8.5283 1.3269 C.3 1 UNCH 0.1435 9 C8 10.7925 6.4237 -2.4232 C.3 1 UNCH 0.0360 10 C9 10.5901 7.9058 -2.2243 C.3 1 UNCH 0.0360 11 C10 11.6712 5.5709 -1.5759 C.3 1 UNCH 0.3750 12 C11 11.2796 8.7051 -1.1729 C.3 1 UNCH 0.3750 13 N1 9.5761 6.9397 -1.7673 N.3 1 UNCH -0.6000 14 O1 7.9600 5.4046 -2.9915 O.2 1 UNCH -0.6500 15 O2 8.1555 7.8035 -3.7549 O.2 1 UNCH -0.6500 16 O3 11.1875 4.2341 -1.5968 O.3 1 UNCH -0.6800 17 O4 10.5305 9.8859 -0.9030 O.3 1 UNCH -0.6800 18 H1 4.1920 6.0966 0.1092 H 1 UNCH 0.1500 19 H2 5.8937 5.3919 -1.5285 H 1 UNCH 0.1500 20 H3 7.7197 9.3016 -1.3061 H 1 UNCH 0.1500 21 H4 6.0154 10.0025 0.3327 H 1 UNCH 0.1500 22 H5 3.5926 7.6830 1.9291 H 1 UNCH 0.0000 23 H6 4.3365 9.2790 2.0196 H 1 UNCH 0.0000 24 H7 3.0900 8.9558 0.7889 H 1 UNCH 0.0000 25 H8 10.6538 6.0202 -3.4205 H 1 UNCH 0.1000 26 H9 10.3487 8.4922 -3.1021 H 1 UNCH 0.1000 27 H10 11.7116 5.8990 -0.5330 H 1 UNCH 0.0000 28 H11 12.6906 5.5694 -1.9728 H 1 UNCH 0.0000 29 H12 11.3808 8.1590 -0.2305 H 1 UNCH 0.0000 30 H13 12.2804 8.9974 -1.5058 H 1 UNCH 0.0000 31 H14 10.2344 4.2753 -1.3909 H 1 UNCH 0.4000 32 H15 10.5610 10.4446 -1.6983 H 1 UNCH 0.4000 @BOND 1 1 5 1 2 1 13 1 3 1 14 2 4 1 15 2 5 2 3 2 6 2 7 1 7 2 8 1 8 3 4 1 9 3 18 1 10 4 5 2 11 4 19 1 12 5 6 1 13 6 7 2 14 6 20 1 15 7 21 1 16 8 22 1 17 8 23 1 18 8 24 1 19 9 10 1 20 9 11 1 21 9 13 1 22 9 25 1 23 10 12 1 24 10 13 1 25 10 26 1 26 11 16 1 27 11 27 1 28 11 28 1 29 12 17 1 30 12 29 1 31 12 30 1 32 16 31 1 33 17 32 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,3-DI(HYDROXYMETHYL)-N-P-TOSYLAZIRIDINE @MOLECULE JIFYUS 24 25 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 7.0454 1.7840 -1.1061 S.1 1 JIFY 1.6670 2 O1 7.3971 3.0413 -1.7268 O.2 1 JIFY -0.6500 3 N1 7.5877 1.7840 0.3951 N.3 1 JIFY -0.6624 4 N2 8.9773 1.7840 2.7920 N.3 1 JIFY -0.9900 5 N3 5.4965 1.7840 1.4615 N.2 1 JIFY -0.6534 6 C1 6.8195 1.7840 1.4533 C.2 1 JIFY 0.6038 7 C2 3.3637 1.7840 0.4228 C.2 1 JIFY -0.1500 8 C3 2.5544 1.7840 -0.7193 C.2 1 JIFY -0.1500 9 C4 3.1312 1.7840 -1.9873 C.2 1 JIFY -0.1500 10 C5 4.5164 1.7840 -2.1139 C.2 1 JIFY -0.1500 11 C6 4.7606 1.7840 0.3164 C.2 1 JIFY 0.3490 12 C7 5.3068 1.7840 -0.9579 C.2 1 JIFY -0.0090 13 C8 7.5215 1.7840 2.7923 C.3 1 JIFY 0.3750 14 H1 2.8751 1.7840 1.3953 H 1 JIFY 0.1500 15 H2 1.4690 1.7840 -0.6206 H 1 JIFY 0.1500 16 H3 2.4986 1.7840 -2.8746 H 1 JIFY 0.1500 17 H4 4.9686 1.7840 -3.1053 H 1 JIFY 0.1500 18 H5 7.1816 0.9052 3.3529 H 1 JIFY 0.0000 19 H6 5.0146 1.7840 2.3599 H 1 JIFY 0.4500 20 H7 9.4281 2.6348 2.4656 H 1 JIFY 0.3600 21 H8 8.5858 1.7840 0.5256 H 1 JIFY 0.4500 22 O1B 7.3971 0.5267 -1.7268 O.2 1 JIFY -0.6500 23 H5B 7.1816 2.6628 3.3529 H 1 JIFY 0.0000 24 H7B 9.4281 0.9332 2.4656 H 1 JIFY 0.3600 @BOND 1 1 22 2 2 1 12 1 3 1 3 1 4 1 2 2 5 3 21 1 6 3 6 am 7 4 24 1 8 4 20 1 9 4 13 1 10 5 19 1 11 5 11 1 12 5 6 2 13 6 13 1 14 7 14 1 15 7 11 1 16 7 8 2 17 8 15 1 18 8 9 1 19 9 16 1 20 9 10 2 21 10 17 1 22 10 12 1 23 11 12 2 24 13 23 1 25 13 18 1 @SUBSTRUCTURE 1 JIFY 1 @COMMENT COMMENT 3-AMINOMETHYL-1,2,4-BENZOTHIADIAZINE-1,1-DIOXIDE @MOLECULE JIGCIL 15 16 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.9007 0.9603 0.1566 S.3 1 UNCH 0.1807 2 O1 5.0485 -2.3937 1.8114 O.3 1 UNCH -0.0481 3 N1 5.7757 -0.3387 0.8246 N.2 1 UNCH -0.5277 4 N2 3.7575 -2.9357 2.0287 N.2 1 UNCH -0.4097 5 N3 2.1518 0.9049 0.0547 N.3 1 UNCH -0.8840 6 C1 3.2963 0.2853 0.4134 C.2 1 UNCH 0.1240 7 C2 4.8578 -1.1794 1.2042 C.2 1 UNCH 0.4890 8 C3 3.5164 -0.9068 1.0144 C.2 1 UNCH -0.0130 9 C4 2.8615 -2.0340 1.5511 C.2 1 UNCH 0.1078 10 C5 1.4099 -2.3026 1.6363 C.3 1 UNCH 0.1810 11 H1 1.2828 0.3840 -0.0207 H 1 UNCH 0.4000 12 H2 2.1976 1.7020 -0.5758 H 1 UNCH 0.4000 13 H3 0.9048 -1.5027 2.1870 H 1 UNCH 0.0000 14 H4 0.9735 -2.3594 0.6340 H 1 UNCH 0.0000 15 H5 1.2030 -3.2475 2.1492 H 1 UNCH 0.0000 @BOND 1 1 3 1 2 1 6 1 3 2 4 1 4 2 7 1 5 3 7 2 6 4 9 2 7 5 6 1 8 5 11 1 9 5 12 1 10 6 8 2 11 7 8 1 12 8 9 1 13 9 10 1 14 10 13 1 15 10 14 1 16 10 15 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4-AMINOISOTHIAZOLO(4,3-D)ISOXAZOLE @MOLECULE JIGRAS 22 22 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 7.8109 15.6345 2.0126 CL 1 JIGR -0.1400 2 CL2 6.0498 20.1515 6.0748 CL 1 JIGR -0.1400 3 CL3 3.2109 11.1671 6.0809 CL 1 JIGR -0.1400 4 O1 8.6272 18.4865 2.1190 O.2 1 JIGR -0.5700 5 O2 7.9587 20.4869 3.7759 O.3 1 JIGR -0.5267 6 O3 5.1974 17.3213 6.0234 O.2 1 JIGR -0.5700 7 C1 7.2748 16.8112 3.1695 C.2 1 JIGR 0.1544 8 C2 7.8344 18.1730 3.0037 C.2 1 JIGR 0.5412 9 C3 7.4147 19.2233 3.9612 C.2 1 JIGR 0.0911 10 C4 6.5546 18.9431 4.9452 C.2 1 JIGR 0.1544 11 C5 5.9878 17.5805 5.1199 C.2 1 JIGR 0.5412 12 C6 6.4115 16.5220 4.1539 C.2 1 JIGR 0.0794 13 C7 5.8682 15.2105 4.3190 C.1 1 JIGR -0.0650 14 C8 5.4046 14.1127 4.4686 C.1 1 JIGR -0.0650 15 C9 4.8499 12.8076 4.6509 C.2 1 JIGR -0.0732 16 C10 3.9957 12.6339 5.6702 C.2 1 JIGR -0.0100 17 C11 5.2693 11.7343 3.6845 C.3 1 JIGR 0.1382 18 H1 8.5497 20.4170 2.9942 H 1 JIGR 0.4500 19 H2 3.7112 13.4280 6.3523 H 1 JIGR 0.1500 20 H3 4.8072 10.7637 3.8833 H 1 JIGR 0.0000 21 H4 4.9998 12.0211 2.6620 H 1 JIGR 0.0000 22 H5 6.3551 11.5936 3.7250 H 1 JIGR 0.0000 @BOND 1 1 7 1 2 2 10 1 3 3 16 1 4 4 8 2 5 5 9 1 6 5 18 1 7 6 11 2 8 7 8 1 9 7 12 2 10 8 9 1 11 9 10 2 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 3 16 14 15 1 17 15 16 2 18 15 17 1 19 16 19 1 20 17 20 1 21 17 21 1 22 17 22 1 @SUBSTRUCTURE 1 JIGR 1 @COMMENT COMMENT MYCENON (INHIBITOR OF ISOCITRATE LYASE) @MOLECULE JIHVEB 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -0.6048 -0.5338 -4.7869 O.3 1 UNCH -0.5200 2 N1 -0.6340 -0.7046 -6.0146 N.2 1 UNCH 0.8750 3 O2 -1.4545 -1.4055 -6.6263 O.2 1 UNCH -0.5200 4 C1 0.4014 -0.0617 -6.8328 C.2 1 UNCH 0.5540 5 N2 0.7763 1.0767 -6.3324 N.2 1 UNCH -0.5130 6 C2 0.8027 -0.7386 -8.0976 C.3 1 UNCH 0.0610 7 O3 1.7259 1.6946 -7.1574 O.3 1 UNCH -0.3370 8 H1 0.7341 -1.8256 -7.9996 H 1 UNCH 0.0000 9 H2 1.8344 -0.4879 -8.3573 H 1 UNCH 0.0000 10 H3 0.1451 -0.4082 -8.9065 H 1 UNCH 0.0000 11 H4 1.9310 2.5163 -6.6687 H 1 UNCH 0.4000 @BOND 1 1 2 1 2 2 3 2 3 2 4 am 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 6 10 1 10 7 11 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (E)-ACETONITROLIC ACID (AT 185 DEG.K) @MOLECULE JIKHUG 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.7740 -1.0594 3.1673 N.3 1 JIKH -0.4691 2 C1 0.5635 -2.3383 2.6712 C.2 1 JIKH 0.6900 3 O1 1.1123 -2.7947 1.6720 O.2 1 JIKH -0.5700 4 N2 -0.3336 -3.1024 3.3691 N.3 1 JIKH -0.4900 5 C2 -1.0756 -2.7068 4.4491 C.2 1 JIKH 0.6156 6 O2 -1.8865 -3.4671 4.9685 O.2 1 JIKH -0.5700 7 C3 -0.8373 -1.3152 4.9201 C.2 1 JIKH 0.1044 8 I1 -1.8764 -0.5860 6.5215 I 1 JIKH -0.0900 9 C4 0.0618 -0.5790 4.2545 C.2 1 JIKH -0.0410 10 C5 1.7108 -0.1948 2.4395 C.3 1 JIKH 0.5801 11 C6 0.9956 0.5716 1.3181 C.3 1 JIKH 0.0000 12 C7 1.9513 1.5377 0.6303 C.3 1 JIKH 0.2800 13 O3 2.8938 0.7907 -0.1448 O.3 1 JIKH -0.6800 14 C8 2.6973 2.4084 1.6490 C.3 1 JIKH 0.2800 15 O4 3.7204 3.1484 0.9801 O.3 1 JIKH -0.6800 16 C9 3.3095 1.5294 2.7398 C.3 1 JIKH 0.2800 17 O5 2.3064 0.7281 3.3646 O.3 1 JIKH -0.5600 18 H1 -0.4967 -4.0346 3.0213 H 1 JIKH 0.3700 19 H2 0.2726 0.4448 4.5524 H 1 JIKH 0.1500 20 H3 2.5077 -0.8248 2.0236 H 1 JIKH 0.0000 21 H4 0.1628 1.1477 1.7409 H 1 JIKH 0.0000 22 H5 0.5768 -0.1351 0.5923 H 1 JIKH 0.0000 23 H6 1.4076 2.1733 -0.0771 H 1 JIKH 0.0000 24 H7 3.6475 1.3901 -0.3178 H 1 JIKH 0.4000 25 H8 1.9944 3.1124 2.1110 H 1 JIKH 0.0000 26 H9 3.2840 3.8536 0.4685 H 1 JIKH 0.4000 27 H10 4.1145 0.8935 2.3509 H 1 JIKH 0.0000 28 H11 3.7657 2.1622 3.5090 H 1 JIKH 0.0000 @BOND 1 1 2 am 2 1 9 1 3 1 10 1 4 2 3 2 5 2 4 am 6 4 5 am 7 4 18 1 8 5 6 2 9 5 7 1 10 7 8 1 11 7 9 2 12 9 19 1 13 10 11 1 14 10 17 1 15 10 20 1 16 11 12 1 17 11 21 1 18 11 22 1 19 12 13 1 20 12 14 1 21 12 23 1 22 13 24 1 23 14 15 1 24 14 16 1 25 14 25 1 26 15 26 1 27 16 17 1 28 16 27 1 29 16 28 1 @SUBSTRUCTURE 1 JIKH 1 @COMMENT COMMENT 1-(2-DEOXY-BETA-D-RIBOPYRANOSYL)-5-IODO-URACIL @MOLECULE JILWUW 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 7.5009 1.5209 2.9574 N.3 1 JILW -0.7750 2 N2 8.0398 1.5881 4.1949 N.2 1 JILW -0.7750 3 C1 7.0104 1.5997 5.0784 C.2 1 JILW 0.3670 4 C2 4.4624 1.5443 4.8824 C.2 1 JILW -0.1090 5 C3 3.4902 1.4840 3.8701 C.2 1 JILW 0.1330 6 C4 3.8325 1.4328 2.5022 C.2 1 JILW -0.1500 7 C5 5.1707 1.4412 2.0969 C.2 1 JILW -0.1090 8 C6 6.1603 1.5014 3.0910 C.2 1 JILW 0.2340 9 C7 5.7857 1.5491 4.4396 C.2 1 JILW -0.0410 10 N3 7.2716 1.6302 6.4790 N.2 1 JILW 0.9480 11 O1 8.2813 2.2234 6.8928 O.3 1 JILW -0.5200 12 O2 6.4173 1.0887 7.2060 O.2 1 JILW -0.5200 13 N4 2.0722 1.4766 4.2506 N.2 1 JILW 0.9070 14 O3 1.7912 1.6105 5.4506 O.3 1 JILW -0.5200 15 O4 1.2304 1.3398 3.3497 O.2 1 JILW -0.5200 16 H1 4.2233 1.5831 5.9384 H 1 JILW 0.1500 17 H2 3.0647 1.3868 1.7329 H 1 JILW 0.1500 18 H3 5.4765 1.4038 1.0596 H 1 JILW 0.1500 @BOND 1 1 8 1 2 1 2 1 3 2 3 2 4 3 10 am 5 3 9 1 6 4 16 1 7 4 9 1 8 4 5 2 9 5 13 1 10 5 6 1 11 6 17 1 12 6 7 2 13 7 18 1 14 7 8 1 15 8 9 2 16 10 12 2 17 10 11 1 18 13 15 2 19 13 14 1 @SUBSTRUCTURE 1 JILW 1 @COMMENT COMMENT THIOMORPHOLINIUM 3,5-DINITROINDAZOLE @MOLECULE JINDAL 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 3.5944 1.9423 10.0748 S.1 1 UNCH 1.3328 2 O1 3.3401 4.3458 9.2268 O.3 1 UNCH -0.3170 3 O2 2.9785 0.9689 10.9524 O.2 1 UNCH -0.6500 4 O3 4.9593 2.3857 10.3025 O.2 1 UNCH -0.6500 5 N1 2.6367 3.3636 10.0198 N.3 1 UNCH -0.4200 6 C1 -1.4046 2.8425 8.8455 C.2 1 UNCH -0.1500 7 C2 -0.5072 3.4409 7.9629 C.2 1 UNCH -0.1500 8 C3 0.8239 3.6334 8.3420 C.2 1 UNCH -0.1500 9 C4 1.2631 3.2372 9.6110 C.2 1 UNCH 0.1990 10 C5 0.3567 2.6302 10.4857 C.2 1 UNCH -0.1500 11 C6 -0.9733 2.4362 10.1067 C.2 1 UNCH -0.1500 12 C7 3.4970 1.3344 8.4000 C.3 1 UNCH 0.1052 13 H1 -2.4407 2.6933 8.5513 H 1 UNCH 0.1500 14 H2 -0.8432 3.7592 6.9792 H 1 UNCH 0.1500 15 H3 1.5067 4.0998 7.6375 H 1 UNCH 0.1500 16 H4 0.6810 2.3059 11.4725 H 1 UNCH 0.1500 17 H5 -1.6699 1.9669 10.7970 H 1 UNCH 0.1500 18 H6 4.1913 4.4641 9.7011 H 1 UNCH 0.4000 19 H7 2.4742 1.0227 8.1844 H 1 UNCH 0.0000 20 H8 4.1624 0.4711 8.3240 H 1 UNCH 0.0000 21 H9 3.8310 2.1129 7.7123 H 1 UNCH 0.0000 @BOND 1 1 3 2 2 1 4 2 3 1 5 1 4 1 12 1 5 2 5 1 6 2 18 1 7 5 9 1 8 6 7 2 9 6 11 1 10 6 13 1 11 7 8 1 12 7 14 1 13 8 9 2 14 8 15 1 15 9 10 1 16 10 11 2 17 10 16 1 18 11 17 1 19 12 19 1 20 12 20 1 21 12 21 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-METHANESULFONYL-N-PHENYLHYDROXYLAMINE @MOLECULE JINDOZ 33 35 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 6.1445 0.7246 3.0597 S.1 1 JIND 1.6337 2 O1 6.2054 2.0372 2.0725 O.3 1 JIND -0.2662 3 O2 7.2765 -0.0812 2.6264 O.3 1 JIND -0.8167 4 O3 4.8283 0.1328 2.8193 O.2 1 JIND -0.8167 5 O4 6.2672 1.3344 4.3814 O.2 1 JIND -0.8167 6 N1 2.5351 2.1975 -2.0020 N.3 1 JIND 0.0332 7 N2 3.5255 3.5010 2.3619 N.3 1 JIND -0.8730 8 C1 1.5211 2.9108 -1.3965 C.2 1 JIND -0.3016 9 C2 1.9429 3.2311 -0.1287 C.2 1 JIND -0.1810 10 C3 3.2400 2.6992 0.0357 C.2 1 JIND 0.0000 11 C4 4.0953 2.7525 1.1502 C.2 1 JIND 0.3640 12 C5 5.3262 2.0952 1.0290 C.2 1 JIND 0.0825 13 C6 5.6999 1.4707 -0.1706 C.2 1 JIND -0.1500 14 C7 4.8457 1.4426 -1.2833 C.2 1 JIND -0.1500 15 C8 3.6045 2.0658 -1.1413 C.2 1 JIND -0.1516 16 C9 1.3338 3.9716 0.9988 C.3 1 JIND 0.1810 17 C10 2.4601 4.5464 1.8956 C.3 1 JIND 0.5030 18 C11 2.9035 2.4719 3.2991 C.3 1 JIND 0.5030 19 C12 4.6312 4.2588 3.0805 C.3 1 JIND 0.5030 20 H1 2.5018 1.8166 -2.9389 H 1 JIND 0.2700 21 H2 0.6001 3.1121 -1.9286 H 1 JIND 0.1500 22 H3 6.6632 0.9622 -0.2250 H 1 JIND 0.1500 23 H4 5.1367 0.9323 -2.1962 H 1 JIND 0.1500 24 H5 0.6911 3.3019 1.5810 H 1 JIND 0.0000 25 H6 0.7102 4.7928 0.6292 H 1 JIND 0.0000 26 H7 3.0125 5.3267 1.3544 H 1 JIND 0.0000 27 H8 2.0323 4.9947 2.8000 H 1 JIND 0.0000 28 H9 2.3141 1.7540 2.7214 H 1 JIND 0.0000 29 H10 2.2520 3.0083 3.9965 H 1 JIND 0.0000 30 H11 3.6830 1.9798 3.8769 H 1 JIND 0.0000 31 H12 5.2766 3.5738 3.6269 H 1 JIND 0.0000 32 H13 4.1598 4.9308 3.8056 H 1 JIND 0.0000 33 H14 5.1954 4.8445 2.3480 H 1 JIND 0.0000 @BOND 1 1 5 2 2 1 4 2 3 1 3 1 4 1 2 1 5 2 12 1 6 6 20 1 7 6 15 1 8 6 8 1 9 7 19 1 10 7 18 1 11 7 17 1 12 7 11 1 13 8 21 1 14 8 9 2 15 9 16 1 16 9 10 1 17 10 15 2 18 10 11 1 19 11 12 2 20 12 13 1 21 13 22 1 22 13 14 2 23 14 23 1 24 14 15 1 25 16 25 1 26 16 24 1 27 16 17 1 28 17 27 1 29 17 26 1 30 18 30 1 31 18 29 1 32 18 28 1 33 19 33 1 34 19 32 1 35 19 31 1 @SUBSTRUCTURE 1 JIND 1 @COMMENT COMMENT (1,3,4,5-TETRAHYDRO-5,5-DIMETHYLPYRROLO(4,3,2-DE)QUINOLINIO @MOLECULE JIRJID 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.8895 1.9994 1.8109 S.1 1 UNCH 1.2118 2 O1 1.8178 1.4462 0.8449 O.2 1 UNCH -0.6500 3 O2 0.9062 3.4141 2.1262 O.2 1 UNCH -0.6500 4 C1 1.1006 1.1078 3.3304 C.3 1 UNCH 0.1052 5 C2 -0.7160 1.5684 1.3306 C.2 1 UNCH -0.1670 6 C3 -1.1820 2.0951 0.1900 C.2 1 UNCH -0.0850 7 C4 -2.4856 1.7992 -0.2829 C.1 1 UNCH 0.4921 8 N1 -3.5547 1.5429 -0.6499 N.1 1 UNCH -0.5571 9 H1 2.1010 1.3223 3.7128 H 1 UNCH 0.0000 10 H2 1.0008 0.0385 3.1342 H 1 UNCH 0.0000 11 H3 0.3500 1.4433 4.0488 H 1 UNCH 0.0000 12 H4 -1.2907 0.8967 1.9533 H 1 UNCH 0.1500 13 H5 -0.5782 2.7674 -0.4129 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 9 1 6 4 10 1 7 4 11 1 8 5 6 2 9 5 12 1 10 6 7 1 11 6 13 1 12 7 8 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (E)-1-METHYLSULFONYL-2-CYANOETHENE (FOR STEREOISOMER SEE JI @MOLECULE JISZAM 33 34 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -1.6435 1.7886 11.3778 O.3 1 JISZ -0.3625 2 O2 -4.0902 0.9720 9.4927 O.3 1 JISZ -0.6800 3 N1 -2.9808 -0.7478 8.1291 N.3 1 JISZ -1.0120 4 C1 -1.7389 1.0376 9.1788 C.2 1 JISZ -0.1435 5 C2 -1.1000 1.8210 10.1282 C.2 1 JISZ 0.0825 6 C3 0.0087 2.5606 9.7170 C.2 1 JISZ -0.1500 7 C4 0.4452 2.5131 8.3800 C.2 1 JISZ -0.1500 8 C5 -0.2175 1.7301 7.4323 C.2 1 JISZ -0.1500 9 C6 -1.3096 0.9885 7.8472 C.2 1 JISZ -0.1435 10 C7 -2.2313 0.1020 7.0603 C.3 1 JISZ 0.6465 11 C8 -2.9406 0.1645 9.3712 C.3 1 JISZ 0.9265 12 C9 -0.9979 2.5793 12.3753 C.3 1 JISZ 0.2800 13 C10 -1.5647 -0.7468 5.9851 C.3 1 JISZ 0.0000 14 C11 -4.4037 -1.0340 7.7133 C.3 1 JISZ 0.5030 15 C12 -2.2777 -2.0491 8.4723 C.3 1 JISZ 0.5030 16 H1 -3.8737 1.6492 10.1625 H 1 JISZ 0.4000 17 H2 0.5608 3.1967 10.4043 H 1 JISZ 0.1500 18 H3 1.3087 3.1066 8.0804 H 1 JISZ 0.1500 19 H4 0.1266 1.7239 6.4013 H 1 JISZ 0.1500 20 H5 -2.9885 0.7459 6.5931 H 1 JISZ 0.0000 21 H6 -2.8519 -0.4698 10.2605 H 1 JISZ 0.0000 22 H7 -1.5433 2.4409 13.3137 H 1 JISZ 0.0000 23 H8 0.0329 2.2462 12.5345 H 1 JISZ 0.0000 24 H9 -1.0369 3.6430 12.1188 H 1 JISZ 0.0000 25 H10 -2.2796 -1.4312 5.5174 H 1 JISZ 0.0000 26 H11 -1.1619 -0.1071 5.1915 H 1 JISZ 0.0000 27 H12 -0.7239 -1.3295 6.3760 H 1 JISZ 0.0000 28 H13 -4.9000 -0.1010 7.4306 H 1 JISZ 0.0000 29 H14 -4.3802 -1.7103 6.8537 H 1 JISZ 0.0000 30 H15 -4.9228 -1.5080 8.5519 H 1 JISZ 0.0000 31 H16 -1.2412 -1.8378 8.7509 H 1 JISZ 0.0000 32 H17 -2.8061 -2.5184 9.3085 H 1 JISZ 0.0000 33 H18 -2.3179 -2.7137 7.6049 H 1 JISZ 0.0000 @BOND 1 1 5 1 2 1 12 1 3 2 11 1 4 2 16 1 5 3 10 1 6 3 11 1 7 3 14 1 8 3 15 1 9 4 5 2 10 4 9 1 11 4 11 1 12 5 6 1 13 6 7 2 14 6 17 1 15 7 8 1 16 7 18 1 17 8 9 2 18 8 19 1 19 9 10 1 20 10 13 1 21 10 20 1 22 11 21 1 23 12 22 1 24 12 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 15 33 1 @SUBSTRUCTURE 1 JISZ 1 @COMMENT COMMENT RAC-1H-1-HYDROXY-2,3-DIHYDRO-2,2,3-TRIMETHYL-7-METHOXYISOIN @MOLECULE JITMII 32 33 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.0668 11.2037 2.3014 S.1 1 JITM 1.5007 2 O1 1.4248 10.9041 1.4684 O.3 1 JITM -0.4637 3 C1 1.2280 9.9395 0.4011 C.3 1 JITM 0.4182 4 C2 -0.2957 9.9673 0.1040 C.2 1 JITM -0.0382 5 C3 -0.9718 10.6050 1.0772 C.2 1 JITM -0.1670 6 O2 0.0359 10.3306 3.4523 O.2 1 JITM -0.6500 7 O3 -0.0892 12.6367 2.4150 O.2 1 JITM -0.6500 8 C4 1.7563 8.5797 0.9150 C.3 1 JITM 1.0200 9 F1 0.9635 8.0580 1.8778 F 1 JITM -0.3400 10 F2 1.8569 7.6509 -0.0627 F 1 JITM -0.3400 11 F3 2.9983 8.7093 1.4450 F 1 JITM -0.3400 12 C5 2.0827 10.4836 -0.7477 C.3 1 JITM 0.0000 13 N1 -0.8887 9.4658 -1.0764 N.3 1 JITM -0.8382 14 C6 -2.3312 9.6472 -1.3761 C.3 1 JITM 0.3691 15 C7 -3.1015 8.4088 -0.9171 C.3 1 JITM 0.0000 16 C8 -2.5500 7.1442 -1.5794 C.3 1 JITM 0.0000 17 C9 -1.0301 7.0466 -1.4288 C.3 1 JITM 0.0000 18 C10 -0.3513 8.3433 -1.8722 C.3 1 JITM 0.3691 19 H1 -2.0280 10.7919 1.1405 H 1 JITM 0.1500 20 H2 3.1140 10.6506 -0.4143 H 1 JITM 0.0000 21 H3 1.7093 11.4584 -1.0839 H 1 JITM 0.0000 22 H4 2.1186 9.8180 -1.6122 H 1 JITM 0.0000 23 H5 -2.7385 10.5524 -0.9146 H 1 JITM 0.0000 24 H6 -2.4591 9.7863 -2.4575 H 1 JITM 0.0000 25 H7 -4.1639 8.5194 -1.1603 H 1 JITM 0.0000 26 H8 -3.0271 8.3070 0.1724 H 1 JITM 0.0000 27 H9 -3.0264 6.2575 -1.1468 H 1 JITM 0.0000 28 H10 -2.8055 7.1565 -2.6463 H 1 JITM 0.0000 29 H11 -0.7835 6.8387 -0.3804 H 1 JITM 0.0000 30 H12 -0.6542 6.2070 -2.0237 H 1 JITM 0.0000 31 H13 -0.5551 8.5245 -2.9356 H 1 JITM 0.0000 32 H14 0.7291 8.2496 -1.7984 H 1 JITM 0.0000 @BOND 1 1 7 2 2 1 6 2 3 1 5 1 4 1 2 1 5 2 3 1 6 3 12 1 7 3 8 1 8 3 4 1 9 4 13 1 10 4 5 2 11 5 19 1 12 8 11 1 13 8 10 1 14 8 9 1 15 12 22 1 16 12 21 1 17 12 20 1 18 13 18 1 19 13 14 1 20 14 24 1 21 14 23 1 22 14 15 1 23 15 26 1 24 15 25 1 25 15 16 1 26 16 28 1 27 16 27 1 28 16 17 1 29 17 30 1 30 17 29 1 31 17 18 1 32 18 32 1 33 18 31 1 @SUBSTRUCTURE 1 JITM 1 @COMMENT COMMENT 5-METHYL-4-(1-PIPERIDYL)-5-TRIFLUOROMETHYL-1,2-OXATHIOLE @MOLECULE JIWKOP 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 3.8641 -1.5209 6.8512 N.2 1 JIWK 0.5710 2 O1 4.3190 -2.2872 7.7680 O.3 1 JIWK -0.7500 3 C1 4.6701 -0.6160 6.1628 C.2 1 JIWK 0.0895 4 C2 4.0916 0.2123 5.1943 C.2 1 JIWK 0.0825 5 O2 4.8602 1.1138 4.5023 O.3 1 JIWK -0.5325 6 C3 2.7309 0.1355 4.9085 C.2 1 JIWK 0.0825 7 O3 2.2379 0.9729 3.9471 O.3 1 JIWK -0.5325 8 C4 1.9213 -0.7625 5.5792 C.2 1 JIWK -0.1500 9 C5 2.5043 -1.5792 6.5459 C.2 1 JIWK -0.0605 10 H1 4.2463 1.5422 3.8721 H 1 JIWK 0.4500 11 H2 1.2905 0.7865 3.8227 H 1 JIWK 0.4500 12 H3 0.8594 -0.8460 5.3765 H 1 JIWK 0.1500 13 H4 1.9738 -2.3135 7.1343 H 1 JIWK 0.1500 14 C1B 6.0867 -0.6160 6.4757 C.2 1 JIWK 0.0895 15 N1B 6.8927 -1.5209 5.7874 N.2 1 JIWK 0.5710 16 C2B 6.6652 0.2124 7.4442 C.2 1 JIWK 0.0825 17 O1B 6.4378 -2.2872 4.8706 O.3 1 JIWK -0.7500 18 C5B 8.2526 -1.5792 6.0926 C.2 1 JIWK -0.0605 19 O2B 5.8966 1.1139 8.1362 O.3 1 JIWK -0.5325 20 C3B 8.0259 0.1356 7.7300 C.2 1 JIWK 0.0825 21 C4B 8.8356 -0.7624 7.0593 C.2 1 JIWK -0.1500 22 H4B 8.7831 -2.3135 5.5043 H 1 JIWK 0.1500 23 H1B 6.5105 1.5423 8.7664 H 1 JIWK 0.4500 24 O3B 8.5190 0.9730 8.6914 O.3 1 JIWK -0.5325 25 H3B 9.8975 -0.8459 7.2620 H 1 JIWK 0.1500 26 H2B 9.4663 0.7867 8.8158 H 1 JIWK 0.4500 @BOND 1 1 9 2 2 1 3 1 3 1 2 1 4 3 14 1 5 3 4 2 6 4 6 1 7 4 5 1 8 5 10 1 9 6 8 2 10 6 7 1 11 7 11 1 12 8 12 1 13 8 9 1 14 9 13 1 15 14 16 2 16 14 15 1 17 15 18 2 18 15 17 1 19 16 20 1 20 16 19 1 21 18 22 1 22 18 21 1 23 19 23 1 24 20 24 1 25 20 21 2 26 21 25 1 27 24 26 1 @SUBSTRUCTURE 1 JIWK 1 @COMMENT COMMENT ORELLANINE MONOHYDRATE 3,3',4,4'-TETRAHYDROXY-2,2'-BIPYRIDI @MOLECULE JIXBAT 27 27 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4713 0.6008 1.0585 C.2 1 UNCH 0.2360 2 C2 2.2282 -0.2816 -0.0536 C.2 1 UNCH 0.3038 3 C3 2.8967 -1.0806 -1.1007 C.2 1 UNCH 0.0862 4 C4 2.1519 -1.7823 -2.0536 C.2 1 UNCH -0.1500 5 C5 2.8095 -2.5276 -3.0331 C.2 1 UNCH -0.1500 6 C6 4.1999 -2.5672 -3.0525 C.2 1 UNCH 0.0825 7 C7 4.9500 -1.8728 -2.1068 C.2 1 UNCH -0.1500 8 C8 4.2950 -1.1249 -1.1247 C.2 1 UNCH -0.1500 9 C9 -0.0837 1.8115 0.8055 C.2 1 UNCH 0.1767 10 C10 0.5296 0.1023 2.4057 C.1 1 UNCH 0.4921 11 C11 -0.0294 3.8590 1.9102 C.3 1 UNCH 0.2800 12 N1 0.9366 -0.1825 0.0111 N.2 1 UNCH -0.6210 13 N2 -0.2220 2.3313 -0.4729 N.3 1 UNCH -0.9000 14 N3 0.6243 -0.3124 3.4874 N.1 1 UNCH -0.5571 15 O1 -0.6274 2.5658 1.8274 O.3 1 UNCH -0.3567 16 O2 4.7978 -3.3085 -4.0275 O.3 1 UNCH -0.5325 17 H1 2.8926 0.2325 0.6680 H 1 UNCH 0.0600 18 H2 1.0652 -1.7569 -2.0385 H 1 UNCH 0.1500 19 H3 2.2391 -3.0773 -3.7770 H 1 UNCH 0.1500 20 H4 6.0352 -1.9023 -2.1185 H 1 UNCH 0.1500 21 H5 4.8832 -0.5846 -0.3874 H 1 UNCH 0.1500 22 H6 -0.3369 4.4893 1.0695 H 1 UNCH 0.0000 23 H7 1.0630 3.7880 1.9578 H 1 UNCH 0.0000 24 H8 -0.3803 4.3321 2.8321 H 1 UNCH 0.0000 25 H9 5.7612 -3.2590 -3.9152 H 1 UNCH 0.4500 26 H10 -1.1388 2.7593 -0.5767 H 1 UNCH 0.4000 27 H11 -0.0848 1.5851 -1.1587 H 1 UNCH 0.4000 @BOND 1 1 9 2 2 1 10 1 3 1 12 1 4 2 3 1 5 2 12 2 6 2 17 1 7 3 4 1 8 3 8 2 9 4 5 2 10 4 18 1 11 5 6 1 12 5 19 1 13 6 7 2 14 6 16 1 15 7 8 1 16 7 20 1 17 8 21 1 18 9 13 1 19 9 15 1 20 10 14 3 21 11 15 1 22 11 22 1 23 11 23 1 24 11 24 1 25 13 26 1 26 13 27 1 27 16 25 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (E,E)-4-AMINO-3-CYANO-1-(4-HYDROXYPHENYL)-4-METHOXY-2-AZA-1 @MOLECULE JIYJAC 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 7.5240 0.7865 8.1681 O.3 1 UNCH -0.2267 2 O2 9.4234 1.3728 7.0132 O.2 1 UNCH -0.5700 3 O3 5.0777 0.4865 9.3821 O.3 1 UNCH -0.3567 4 F1 9.9271 -2.7965 9.8860 F 1 UNCH -0.1495 5 F2 8.2401 -3.9591 11.4384 F 1 UNCH -0.1495 6 F3 5.8315 -3.2910 11.9677 F 1 UNCH -0.1495 7 F4 4.4441 -1.3753 11.0511 F 1 UNCH -0.1495 8 C1 8.4703 -1.0624 9.1927 C.2 1 UNCH 0.0000 9 C2 7.2860 -0.2707 9.0476 C.2 1 UNCH 0.0767 10 C3 6.0846 -0.4421 9.6225 C.2 1 UNCH 0.0767 11 C4 5.7174 -1.4636 10.5879 C.2 1 UNCH 0.1495 12 C5 6.4487 -2.4775 11.0745 C.2 1 UNCH 0.1495 13 C6 7.8112 -2.8490 10.7890 C.2 1 UNCH 0.1495 14 C7 8.6924 -2.2458 9.9815 C.2 1 UNCH 0.1495 15 C8 9.4196 -0.5185 8.4333 C.2 1 UNCH -0.1356 16 C9 8.8258 0.6457 7.7874 C.2 1 UNCH 0.7056 17 C10 4.2278 0.0668 8.3137 C.3 1 UNCH 0.2800 18 H1 3.4689 0.8402 8.1640 H 1 UNCH 0.0000 19 H2 3.7171 -0.8703 8.5588 H 1 UNCH 0.0000 20 H3 4.7932 -0.0425 7.3821 H 1 UNCH 0.0000 21 H4 10.4387 -0.8265 8.2791 H 1 UNCH 0.1500 @BOND 1 1 9 1 2 1 16 1 3 2 16 2 4 3 10 1 5 3 17 1 6 4 14 1 7 5 13 1 8 6 12 1 9 7 11 1 10 8 9 1 11 8 14 1 12 8 15 2 13 9 10 2 14 10 11 1 15 11 12 2 16 12 13 1 17 13 14 2 18 15 16 1 19 15 21 1 20 17 18 1 21 17 19 1 22 17 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4,5,6,7-TETRAFLUORO-8-METHOXY-2H-CYCLOHEPTA(B)FURAN-2-ONE @MOLECULE JIYREO 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.4217 0.4265 7.0114 N.3 1 JIYR -0.7640 2 C1 3.3340 0.5457 7.9918 C.2 1 JIYR 0.6500 3 N2 2.8733 1.4360 8.8736 N.2 1 JIYR -0.7000 4 C2 1.6474 1.9188 8.4764 C.2 1 JIYR 0.2000 5 C3 1.3342 1.3007 7.2909 C.2 1 JIYR 0.4420 6 C4 2.5912 -0.4861 5.8685 C.3 1 JIYR 0.5140 7 C5 3.2170 0.2202 4.6812 C.3 1 JIYR 0.0000 8 N3 0.1828 1.4788 6.4973 N.2 1 JIYR 0.9480 9 O1 -0.6698 2.2369 6.9693 O.3 1 JIYR -0.5200 10 O2 0.1354 0.8782 5.4218 O.2 1 JIYR -0.5200 11 H1 4.2768 0.0135 8.0598 H 1 JIYR 0.1500 12 H2 3.3710 1.7122 9.7201 H 1 JIYR 0.4500 13 H3 1.1509 2.6505 9.0918 H 1 JIYR 0.1500 14 H4 3.2509 -1.3003 6.1925 H 1 JIYR 0.0000 15 H5 1.6367 -0.9535 5.6141 H 1 JIYR 0.0000 16 H6 4.1970 0.6287 4.9485 H 1 JIYR 0.0000 17 H7 2.5969 1.0531 4.3377 H 1 JIYR 0.0000 18 H8 3.3509 -0.4767 3.8486 H 1 JIYR 0.0000 @BOND 1 1 6 1 2 1 5 1 3 1 2 am 4 2 11 1 5 2 3 2 6 3 12 1 7 3 4 1 8 4 13 1 9 4 5 2 10 5 8 1 11 6 15 1 12 6 14 1 13 6 7 1 14 7 18 1 15 7 17 1 16 7 16 1 17 8 10 2 18 8 9 1 @SUBSTRUCTURE 1 JIYR 1 @COMMENT COMMENT 1-ETHYL-5-NITROIMIDAZOLE HYDROCHLORIDE MONOHYDRATE (AT 100 @MOLECULE JIYTOA 11 11 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 4.1603 1.9543 10.5809 N.2 1 JIYT -0.6200 2 C1 3.4845 0.8193 10.2778 C.2 1 JIYT 0.1390 3 O1 3.4501 0.4653 9.0582 O.3 1 JIYT -0.8290 4 C2 2.8672 0.1044 11.3088 C.2 1 JIYT -0.1500 5 C3 2.9360 0.5385 12.6340 C.2 1 JIYT -0.1500 6 C4 3.6301 1.6989 12.9240 C.2 1 JIYT -0.1500 7 C5 4.2197 2.3640 11.8673 C.2 1 JIYT 0.1600 8 H1 2.3264 -0.8048 11.0625 H 1 JIYT 0.1500 9 H2 2.4495 -0.0327 13.4150 H 1 JIYT 0.1500 10 H3 3.7109 2.0742 13.9341 H 1 JIYT 0.1500 11 H4 4.7792 3.2794 12.0197 H 1 JIYT 0.1500 @BOND 1 1 7 1 2 1 2 2 3 2 4 1 4 2 3 1 5 4 8 1 6 4 5 2 7 5 9 1 8 5 6 1 9 6 10 1 10 6 7 2 11 7 11 1 @SUBSTRUCTURE 1 JIYT 1 @COMMENT COMMENT POTASSIUM 2-PYRIDONIDE MONOHYDRATE (AT 120 DEG.K) @MOLECULE JIZWUK 37 36 1 0 0 SMALL USER_CHARGES @ATOM 1 H1 1.8065 -0.5164 6.8299 H 1 UNCH 0.0000 2 H2 2.8251 -1.7272 6.1087 H 1 UNCH 0.0000 3 H3 1.0905 -1.7936 5.8168 H 1 UNCH 0.0000 4 H4 1.9736 -1.9891 3.3549 H 1 UNCH 0.0000 5 H5 3.0057 -0.6967 2.6842 H 1 UNCH 0.0000 6 H6 3.5938 -1.7070 3.9791 H 1 UNCH 0.0000 7 H7 4.1434 0.3233 5.3058 H 1 UNCH 0.0000 8 H8 3.4769 1.4263 4.1092 H 1 UNCH 0.0000 9 H9 2.9264 1.4975 5.7878 H 1 UNCH 0.0000 10 S1 -0.0001 1.4249 5.4013 S.3 1 UNCH 0.0340 11 N1 0.8118 0.4468 4.2546 N.3 1 UNCH -0.6340 12 SI1 0.5033 0.9201 2.5682 SI 1 UNCH 1.4573 13 CL1 2.0010 2.0328 1.7392 CL 1 UNCH -0.3701 14 CL2 0.2338 -0.6989 1.3452 CL 1 UNCH -0.3701 15 CL3 -1.1971 2.0301 2.2725 CL 1 UNCH -0.3701 16 C1 2.1207 -0.2235 4.6651 C.3 1 UNCH 0.2700 17 C2 1.9375 -1.1088 5.9245 C.3 1 UNCH 0.0000 18 C3 2.6946 -1.2024 3.6028 C.3 1 UNCH 0.0000 19 C4 3.2205 0.8189 4.9807 C.3 1 UNCH 0.0000 20 N1F -0.8117 0.4465 6.5480 N.3 1 UNCH -0.6340 21 SI1F -0.5033 0.9199 8.2344 SI 1 UNCH 1.4573 22 C1F -2.1205 -0.2241 6.1375 C.3 1 UNCH 0.2700 23 CL1F -2.0013 2.0322 9.0635 CL 1 UNCH -0.3701 24 CL2F -0.2335 -0.6991 9.4574 CL 1 UNCH -0.3701 25 CL3F 1.1968 2.0303 8.5302 CL 1 UNCH -0.3701 26 C2F -1.9370 -1.1092 4.8781 C.3 1 UNCH 0.0000 27 C3F -2.6942 -1.2031 7.1998 C.3 1 UNCH 0.0000 28 C4F -3.2205 0.8181 5.8219 C.3 1 UNCH 0.0000 29 H1F -1.8062 -0.5168 3.9727 H 1 UNCH 0.0000 30 H2F -2.8245 -1.7279 4.6939 H 1 UNCH 0.0000 31 H3F -1.0900 -1.7938 4.9857 H 1 UNCH 0.0000 32 H4F -1.9729 -1.9897 7.4477 H 1 UNCH 0.0000 33 H5F -3.0054 -0.6975 8.1184 H 1 UNCH 0.0000 34 H6F -3.5932 -1.7079 6.8234 H 1 UNCH 0.0000 35 H7F -4.1434 0.3223 5.4968 H 1 UNCH 0.0000 36 H8F -3.4771 1.4254 6.6934 H 1 UNCH 0.0000 37 H9F -2.9266 1.4969 5.0149 H 1 UNCH 0.0000 @BOND 1 1 17 1 2 2 17 1 3 3 17 1 4 4 18 1 5 5 18 1 6 6 18 1 7 7 19 1 8 8 19 1 9 9 19 1 10 10 11 1 11 10 20 1 12 11 12 1 13 11 16 1 14 12 13 1 15 12 14 1 16 12 15 1 17 16 17 1 18 16 18 1 19 16 19 1 20 20 21 1 21 20 22 1 22 21 23 1 23 21 24 1 24 21 25 1 25 22 26 1 26 22 27 1 27 22 28 1 28 26 29 1 29 26 30 1 30 26 31 1 31 27 32 1 32 27 33 1 33 27 34 1 34 28 35 1 35 28 36 1 36 28 37 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT BIS(T-BUTYL(TRICHLOROSILYL)AMINO)SULFANE (AT 213 DEG.K) @MOLECULE JOFDUD 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 -1.0979 3.1305 3.3028 SI 1 UNCH 0.6415 2 CL1 0.3065 0.5352 3.0348 CL 1 UNCH -0.2900 3 C1 0.0238 1.9152 4.1213 C.3 1 UNCH 0.2095 4 C2 -0.3567 3.8971 1.7888 C.3 1 UNCH -0.0805 5 C3 -2.7928 2.4553 2.9863 C.3 1 UNCH -0.0805 6 N1 -1.3216 4.4423 4.4272 N.2 1 UNCH -0.7000 7 C4 -1.6976 5.4537 4.8801 C.1 1 UNCH 0.7870 8 O1 -2.0758 6.4690 5.3330 O.2 1 UNCH -0.4870 9 H1 -0.4060 1.5221 5.0469 H 1 UNCH 0.0000 10 H2 0.9979 2.3530 4.3568 H 1 UNCH 0.0000 11 H3 0.6154 4.3487 2.0096 H 1 UNCH 0.0000 12 H4 -0.2069 3.1521 1.0014 H 1 UNCH 0.0000 13 H5 -1.0049 4.6809 1.3845 H 1 UNCH 0.0000 14 H6 -2.7635 1.6389 2.2581 H 1 UNCH 0.0000 15 H7 -3.2415 2.0659 3.9054 H 1 UNCH 0.0000 16 H8 -3.4591 3.2283 2.5909 H 1 UNCH 0.0000 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 6 1 5 2 3 1 6 3 9 1 7 3 10 1 8 4 11 1 9 4 12 1 10 4 13 1 11 5 14 1 12 5 15 1 13 5 16 1 14 6 7 2 15 7 8 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT CHLOROMETHYL-DIMETHYLSILYL-ISOCYANATE (AT -90 DEG.C) @MOLECULE KAFXIY 25 27 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 2.1265 1.2811 3.6103 CL 1 UNCH -0.2900 2 CL2 1.0284 0.0138 1.1585 CL 1 UNCH -0.2900 3 O1 1.6819 -2.1503 3.9311 O.2 1 UNCH -0.5700 4 C1 4.4154 -2.9939 2.7767 C.3 1 UNCH -0.2000 5 C2 3.5425 -3.1521 1.5582 C.3 1 UNCH -0.2000 6 C3 3.4769 -1.8986 2.3753 C.3 1 UNCH -0.0760 7 C4 2.3117 -1.4917 3.1359 C.2 1 UNCH 0.5170 8 C5 2.3321 -0.0848 2.4345 C.3 1 UNCH 0.6330 9 C6 3.8319 -0.4830 1.9687 C.3 1 UNCH 0.1520 10 C7 4.1462 -0.2714 0.4713 C.3 1 UNCH -0.1760 11 C8 4.5514 1.0512 -0.1241 C.3 1 UNCH -0.2000 12 C9 5.5151 -0.1039 -0.1316 C.3 1 UNCH -0.2000 13 C10 4.9285 0.1005 2.8932 C.3 1 UNCH 0.0000 14 H1 5.4789 -2.8630 2.6144 H 1 UNCH 0.1000 15 H2 4.1707 -3.5865 3.6525 H 1 UNCH 0.1000 16 H3 4.0340 -3.1380 0.5925 H 1 UNCH 0.1000 17 H4 2.7167 -3.8539 1.6215 H 1 UNCH 0.1000 18 H5 3.4418 -0.8555 -0.1179 H 1 UNCH 0.1000 19 H6 4.1004 1.3421 -1.0674 H 1 UNCH 0.1000 20 H7 4.7681 1.8883 0.5289 H 1 UNCH 0.1000 21 H8 5.7132 -0.5902 -1.0815 H 1 UNCH 0.1000 22 H9 6.3883 -0.0340 0.5049 H 1 UNCH 0.1000 23 H10 4.7056 -0.0783 3.9515 H 1 UNCH 0.0000 24 H11 5.9002 -0.3639 2.6958 H 1 UNCH 0.0000 25 H12 5.0338 1.1809 2.7540 H 1 UNCH 0.0000 @BOND 1 1 8 1 2 2 8 1 3 3 7 2 4 4 5 1 5 4 6 1 6 4 14 1 7 4 15 1 8 5 6 1 9 5 16 1 10 5 17 1 11 6 7 1 12 6 9 1 13 7 8 1 14 8 9 1 15 9 10 1 16 9 13 1 17 10 11 1 18 10 12 1 19 10 18 1 20 11 12 1 21 11 19 1 22 11 20 1 23 12 21 1 24 12 22 1 25 13 23 1 26 13 24 1 27 13 25 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5,5-DICHLORO-6-METHYL-6-CYCLOPROPYLSPIRO(2.3)HEXAN-4-ONE (A @MOLECULE KAGBOJ 35 37 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 6.1810 0.6051 1.8291 O.3 1 KAGB -0.1592 2 C1 6.4470 1.8678 1.3307 C.2 1 KAGB 0.0483 3 C2 7.6469 2.4648 1.3422 C.2 1 KAGB -0.1356 4 C3 8.7893 1.7485 1.9286 C.2 1 KAGB 0.4694 5 C4 9.5381 -0.3557 3.0413 C.2 1 KAGB -0.1500 6 C5 9.2518 -1.6272 3.5405 C.2 1 KAGB -0.1500 7 C6 7.9523 -2.1328 3.4617 C.2 1 KAGB -0.1500 8 C7 6.9358 -1.3687 2.8839 C.2 1 KAGB -0.1500 9 C8 7.2202 -0.0977 2.3847 C.2 1 KAGB 0.0825 10 C9 8.5170 0.4051 2.4639 C.2 1 KAGB 0.0862 11 O2 9.9041 2.2539 1.9631 O.2 1 KAGB -0.5700 12 C10 5.2742 2.5464 0.7478 C.2 1 KAGB 0.0284 13 C11 4.5752 3.5223 1.4937 C.2 1 KAGB 0.0825 14 C12 3.4666 4.1565 0.9264 C.2 1 KAGB -0.1500 15 C13 3.0530 3.8293 -0.3651 C.2 1 KAGB -0.1500 16 C14 3.7405 2.8675 -1.1058 C.2 1 KAGB -0.1500 17 C15 4.8522 2.2195 -0.5607 C.2 1 KAGB 0.0825 18 O3 5.0518 3.7818 2.7552 O.3 1 KAGB -0.3625 19 C16 4.3515 4.7335 3.5447 C.3 1 KAGB 0.2800 20 O4 5.5942 1.2712 -1.2210 O.3 1 KAGB -0.3625 21 C17 5.1648 0.8802 -2.5178 C.3 1 KAGB 0.2800 22 H1 7.8286 3.4534 0.9433 H 1 KAGB 0.1500 23 H2 10.5495 0.0399 3.1014 H 1 KAGB 0.1500 24 H3 10.0419 -2.2235 3.9907 H 1 KAGB 0.1500 25 H4 7.7308 -3.1237 3.8510 H 1 KAGB 0.1500 26 H5 5.9249 -1.7628 2.8227 H 1 KAGB 0.1500 27 H6 5.8481 0.1042 -2.8761 H 1 KAGB 0.0000 28 H7 4.1587 0.4492 -2.4885 H 1 KAGB 0.0000 29 H8 5.2174 1.7189 -3.2196 H 1 KAGB 0.0000 30 H9 3.3837 2.6503 -2.1071 H 1 KAGB 0.1500 31 H10 2.1894 4.3288 -0.7983 H 1 KAGB 0.1500 32 H11 2.9012 4.9118 1.4621 H 1 KAGB 0.1500 33 H12 4.8564 4.8003 4.5132 H 1 KAGB 0.0000 34 H13 4.3826 5.7266 3.0847 H 1 KAGB 0.0000 35 H14 3.3208 4.4129 3.7286 H 1 KAGB 0.0000 @BOND 1 1 9 1 2 1 2 1 3 2 12 1 4 2 3 2 5 3 22 1 6 3 4 1 7 4 11 2 8 4 10 1 9 5 23 1 10 5 10 1 11 5 6 2 12 6 24 1 13 6 7 1 14 7 25 1 15 7 8 2 16 8 26 1 17 8 9 1 18 9 10 2 19 12 17 1 20 12 13 2 21 13 18 1 22 13 14 1 23 14 32 1 24 14 15 2 25 15 31 1 26 15 16 1 27 16 30 1 28 16 17 2 29 17 20 1 30 18 19 1 31 19 35 1 32 19 34 1 33 19 33 1 34 20 21 1 35 21 29 1 36 21 28 1 37 21 27 1 @SUBSTRUCTURE 1 KAGB 1 @COMMENT COMMENT 2-(2,6-DIMETHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE ACETIC ACID S @MOLECULE KAKGOS 28 30 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.9555 5.6920 0.1288 S.3 1 UNCH -0.3185 2 N1 3.6109 7.8033 -0.0630 N.3 1 UNCH -0.4020 3 O1 3.2297 9.9580 0.8117 O.2 1 UNCH -0.5700 4 C1 1.9655 6.7069 -1.3306 C.2 1 UNCH 0.1015 5 C2 1.1526 6.5525 -2.4430 C.2 1 UNCH -0.1500 6 C3 1.2443 7.4908 -3.4757 C.2 1 UNCH -0.1500 7 C4 2.1325 8.5729 -3.3805 C.2 1 UNCH -0.1500 8 C5 2.9456 8.7251 -2.2557 C.2 1 UNCH -0.1500 9 C6 2.8570 7.7767 -1.2478 C.2 1 UNCH 0.1170 10 C7 3.3147 8.7523 0.8826 C.2 1 UNCH 0.5770 11 C8 3.0526 7.6845 1.9877 C.3 1 UNCH 0.0530 12 C9 3.3890 6.6502 0.8495 C.3 1 UNCH 0.4420 13 C10 4.6286 5.7732 0.9248 C.3 1 UNCH 0.0000 14 C11 1.6272 7.7462 2.5452 C.3 1 UNCH 0.0000 15 C12 4.0631 7.7650 3.1372 C.3 1 UNCH 0.0000 16 H1 0.4490 5.7286 -2.5105 H 1 UNCH 0.1500 17 H2 0.6130 7.3886 -4.3557 H 1 UNCH 0.1500 18 H3 2.1840 9.3021 -4.1860 H 1 UNCH 0.1500 19 H4 3.6273 9.5660 -2.1723 H 1 UNCH 0.1500 20 H5 4.8196 5.2538 -0.0218 H 1 UNCH 0.0000 21 H6 5.5289 6.3551 1.1490 H 1 UNCH 0.0000 22 H7 4.5214 5.0148 1.7081 H 1 UNCH 0.0000 23 H8 1.5060 8.6083 3.2109 H 1 UNCH 0.0000 24 H9 0.8775 7.8537 1.7546 H 1 UNCH 0.0000 25 H10 1.3951 6.8439 3.1208 H 1 UNCH 0.0000 26 H11 3.8570 8.6279 3.7804 H 1 UNCH 0.0000 27 H12 4.0171 6.8633 3.7570 H 1 UNCH 0.0000 28 H13 5.0898 7.8777 2.7747 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 1 12 1 3 2 9 1 4 2 10 am 5 2 12 1 6 3 10 2 7 4 5 2 8 4 9 1 9 5 6 1 10 5 16 1 11 6 7 2 12 6 17 1 13 7 8 1 14 7 18 1 15 8 9 2 16 8 19 1 17 10 11 1 18 11 12 1 19 11 14 1 20 11 15 1 21 12 13 1 22 13 20 1 23 13 21 1 24 13 22 1 25 14 23 1 26 14 24 1 27 14 25 1 28 15 26 1 29 15 27 1 30 15 28 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5,6,6-TRIMETHYL-2,3-BENZO-4-THIA-1-AZABICYCLO(3.2.0)HEPTAN- @MOLECULE KAMCUW 35 37 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 3.2723 3.0814 10.2464 BR 1 KAMB -0.1430 2 BR2 0.4975 2.1925 8.9922 BR 1 KAMB -0.1430 3 C1 1.4501 3.5559 9.9342 C.3 1 KAMB 0.2860 4 C2 0.7321 4.2676 11.0491 C.3 1 KAMB -0.2000 5 C3 1.0040 4.9893 9.7536 C.3 1 KAMB -0.0600 6 C4 2.1635 7.0251 10.6231 C.2 1 KAMB -0.0410 7 C5 1.9924 6.0846 9.6794 C.2 1 KAMB -0.0256 8 C6 2.8358 6.2398 8.4533 C.2 1 KAMB 0.6156 9 O1 2.6686 5.5196 7.4730 O.2 1 KAMB -0.5700 10 N1 3.7724 7.2290 8.4649 N.3 1 KAMB -0.4900 11 C7 3.8881 8.2059 9.4134 C.2 1 KAMB 0.6900 12 O2 4.6487 9.1546 9.2346 O.2 1 KAMB -0.5700 13 N2 3.0856 8.0498 10.5307 N.3 1 KAMB -0.4691 14 C8 0.6640 9.1473 13.9026 C.3 1 KAMB 0.2800 15 O3 -0.1511 8.9938 12.7414 O.3 1 KAMB -0.6800 16 C9 2.0752 9.6282 13.5470 C.3 1 KAMB 0.2800 17 O4 2.7583 8.5658 12.8397 O.3 1 KAMB -0.5600 18 C10 2.0898 10.8616 12.6406 C.3 1 KAMB 0.2800 19 O5 3.2074 11.6895 12.9792 O.3 1 KAMB -0.6800 20 C11 2.3030 10.2882 11.2626 C.3 1 KAMB 0.0000 21 C12 3.1743 9.0774 11.5626 C.3 1 KAMB 0.5801 22 H1 1.2957 4.5292 11.9377 H 1 KAMB 0.1000 23 H2 -0.2943 3.9923 11.2653 H 1 KAMB 0.1000 24 H3 0.1500 5.1586 9.1027 H 1 KAMB 0.1000 25 H4 4.3155 7.3512 7.6250 H 1 KAMB 0.3700 26 H5 4.2225 9.3846 11.6715 H 1 KAMB 0.0000 27 H6 1.5553 7.0101 11.5237 H 1 KAMB 0.1500 28 H7 2.6335 9.8046 14.4733 H 1 KAMB 0.0000 29 H8 1.1897 11.4771 12.7278 H 1 KAMB 0.0000 30 H9 3.2182 12.4405 12.3591 H 1 KAMB 0.4000 31 H10 2.7887 10.9741 10.5616 H 1 KAMB 0.0000 32 H11 1.3452 9.9796 10.8288 H 1 KAMB 0.0000 33 H12 0.1745 9.8683 14.5648 H 1 KAMB 0.0000 34 H13 0.7129 8.1748 14.4033 H 1 KAMB 0.0000 35 H14 -1.0052 8.6374 13.0439 H 1 KAMB 0.4000 @BOND 1 1 3 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 5 1 6 4 22 1 7 4 23 1 8 5 7 1 9 5 24 1 10 6 7 2 11 6 13 1 12 6 27 1 13 7 8 1 14 8 9 2 15 8 10 am 16 10 11 am 17 10 25 1 18 11 12 2 19 11 13 am 20 13 21 1 21 14 15 1 22 14 16 1 23 14 33 1 24 14 34 1 25 15 35 1 26 16 17 1 27 16 18 1 28 16 28 1 29 17 21 1 30 18 19 1 31 18 20 1 32 18 29 1 33 19 30 1 34 20 21 1 35 20 31 1 36 20 32 1 37 21 26 1 @SUBSTRUCTURE 1 KAMB 1 @COMMENT COMMENT 1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-5-((1S)-2,2-DIBROMOCYCLOPR @MOLECULE KAMJAJ 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 4.0276 1.5203 1.3119 CL 1 KAMJ -0.1770 2 C1 3.0345 1.7770 -0.0688 C.2 1 KAMJ 0.1770 3 C2 1.7786 1.1733 -0.1406 C.2 1 KAMJ -0.1500 4 C3 0.9713 1.3793 -1.2609 C.2 1 KAMJ -0.1500 5 C4 1.4360 2.1862 -2.2996 C.2 1 KAMJ 0.0862 6 C5 2.6884 2.8006 -2.2299 C.2 1 KAMJ -0.1500 7 C6 3.4915 2.5899 -1.1075 C.2 1 KAMJ -0.1500 8 C7 0.5913 2.4150 -3.4737 C.2 1 KAMJ -0.1432 9 C8 -0.5638 3.3792 -3.3845 C.3 1 KAMJ 0.3166 10 C9 -2.7689 2.4937 -4.2454 C.2 1 KAMJ 0.0365 11 C10 -3.4670 1.7359 -2.4203 C.2 1 KAMJ 0.3660 12 C11 1.8591 0.8089 -4.8396 C.3 1 KAMJ 0.0990 13 N1 0.7958 1.8106 -4.6253 N.2 1 KAMJ 0.5300 14 N2 -1.8401 2.6993 -3.2737 N.3 1 KAMJ 0.3140 15 N3 -3.8147 1.8869 -3.7313 N.2 1 KAMJ -0.5653 16 N4 -2.2636 2.2127 -2.0890 N.2 1 KAMJ -0.7068 17 O1 0.0618 2.0952 -5.6298 O.3 1 KAMJ -0.6330 18 H1 1.4207 0.5466 0.6726 H 1 KAMJ 0.1500 19 H2 -0.0096 0.9110 -1.3072 H 1 KAMJ 0.1500 20 H3 3.0453 3.4431 -3.0310 H 1 KAMJ 0.1500 21 H4 4.4682 3.0634 -1.0440 H 1 KAMJ 0.1500 22 H5 -0.5957 4.0454 -4.2531 H 1 KAMJ 0.0000 23 H6 -0.4601 4.0136 -2.4965 H 1 KAMJ 0.0000 24 H7 -2.6327 2.7916 -5.2764 H 1 KAMJ 0.1500 25 H8 -4.1093 1.2650 -1.6873 H 1 KAMJ 0.1500 26 H9 1.7242 0.3530 -5.8245 H 1 KAMJ 0.0000 27 H10 1.7818 0.0344 -4.0732 H 1 KAMJ 0.0000 28 H11 2.8273 1.3126 -4.8015 H 1 KAMJ 0.0000 @BOND 1 1 2 1 2 2 7 1 3 2 3 2 4 3 18 1 5 3 4 1 6 4 19 1 7 4 5 2 8 5 8 1 9 5 6 1 10 6 20 1 11 6 7 2 12 7 21 1 13 8 13 2 14 8 9 1 15 9 23 1 16 9 22 1 17 9 14 1 18 10 24 1 19 10 15 2 20 10 14 am 21 11 25 1 22 11 16 2 23 11 15 am 24 12 28 1 25 12 27 1 26 12 26 1 27 12 13 1 28 13 17 1 29 14 16 1 @SUBSTRUCTURE 1 KAMJ 1 @COMMENT COMMENT N-(1-(4-CHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YL)ETHYLIDENE)M @MOLECULE KANWEB 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 6.5006 2.5985 5.2856 S.3 1 UNCH 0.4414 2 N1 6.3385 3.3333 3.8018 N.2 1 UNCH -0.5095 3 N2 4.9688 2.8412 5.8876 N.2 1 UNCH -0.5095 4 N3 7.6563 4.1806 0.9791 N.1 1 UNCH -0.5571 5 N4 2.8526 2.4546 8.2947 N.1 1 UNCH -0.5571 6 N5 4.0280 6.0709 -0.4657 N.1 1 UNCH -0.5571 7 N6 -0.3414 4.5009 6.1884 N.1 1 UNCH -0.5571 8 C1 5.0829 3.7857 3.7421 C.2 1 UNCH 0.2428 9 C2 4.2945 3.5024 4.9428 C.2 1 UNCH 0.2428 10 C3 4.5102 4.5007 2.6048 C.2 1 UNCH 0.0460 11 C4 2.9004 3.9223 5.0563 C.2 1 UNCH 0.0460 12 C5 3.0978 4.9012 2.7743 C.2 1 UNCH -0.1500 13 C6 2.3735 4.6409 3.8774 C.2 1 UNCH -0.1500 14 C7 5.1896 4.7947 1.4613 C.2 1 UNCH 0.1300 15 C8 2.1144 3.6898 6.1443 C.2 1 UNCH 0.1300 16 C9 6.5529 4.4392 1.2300 C.1 1 UNCH 0.4921 17 C10 2.5568 3.0034 7.3155 C.1 1 UNCH 0.4921 18 C11 4.5687 5.4976 0.3860 C.1 1 UNCH 0.4921 19 C12 0.7574 4.1282 6.1901 C.1 1 UNCH 0.4921 20 H1 2.5936 5.4395 1.9719 H 1 UNCH 0.1500 21 H2 1.3408 4.9894 3.8798 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 3 1 3 2 8 2 4 3 9 2 5 4 16 3 6 5 17 3 7 6 18 3 8 7 19 3 9 8 9 1 10 8 10 1 11 9 11 1 12 10 12 1 13 10 14 2 14 11 13 1 15 11 15 2 16 12 13 2 17 12 20 1 18 13 21 1 19 14 16 1 20 14 18 1 21 15 17 1 22 15 19 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4,7-BIS(DICYANOMETHYLENE)-4,7-DIHYDRO-2,1,3-BENZOTHIADIAZOL @MOLECULE KANZOO 40 43 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 0.7223 9.5045 4.5190 CL 1 UNCH -0.1770 2 CL2 2.7366 7.5498 8.8187 CL 1 UNCH -0.1770 3 CL3 4.6508 2.8111 7.0632 CL 1 UNCH -0.1770 4 N1 1.8548 7.1759 4.5328 N.2 1 UNCH -0.6200 5 C1 1.5215 8.2167 5.2958 C.2 1 UNCH 0.7970 6 N2 1.7744 8.3574 6.5885 N.2 1 UNCH -0.6200 7 C2 2.4282 7.3123 7.1349 C.2 1 UNCH 0.4870 8 N3 3.5080 5.1362 7.0964 N.2 1 UNCH -0.6200 9 C3 3.8233 4.1011 6.3196 C.2 1 UNCH 0.7970 10 N4 3.5506 3.9729 5.0249 N.2 1 UNCH -0.6200 11 C4 2.9082 5.0060 4.4462 C.2 1 UNCH 0.4100 12 C5 2.5031 6.1528 5.1452 C.2 1 UNCH 0.3100 13 C6 2.8448 6.1514 6.4921 C.2 1 UNCH 0.3100 14 N5 2.5128 4.8889 3.0930 N.3 1 UNCH -0.8691 15 C7 3.3948 4.0882 2.2552 C.3 1 UNCH 0.6491 16 C8 2.7395 3.8474 0.8791 C.3 1 UNCH 0.2800 17 C9 3.7863 4.2876 -0.0983 C.3 1 UNCH 0.2800 18 C10 4.6530 5.2645 0.6715 C.3 1 UNCH 0.2800 19 C11 4.1757 6.7197 0.5808 C.3 1 UNCH 0.2800 20 C12 3.6052 2.0155 -0.1842 C.3 1 UNCH 0.5600 21 C13 4.3209 0.8959 0.5586 C.3 1 UNCH 0.0000 22 C14 3.0872 1.5330 -1.5350 C.3 1 UNCH 0.0000 23 O1 2.4929 2.4673 0.5924 O.3 1 UNCH -0.5600 24 O2 4.5230 3.0923 -0.3921 O.3 1 UNCH -0.5600 25 O3 4.6027 4.8400 2.0485 O.3 1 UNCH -0.5600 26 O4 2.8046 6.8478 0.9565 O.3 1 UNCH -0.6800 27 H1 2.4453 5.8278 2.6863 H 1 UNCH 0.4000 28 H2 3.6464 3.1308 2.7247 H 1 UNCH 0.0000 29 H3 1.7979 4.3960 0.7724 H 1 UNCH 0.0000 30 H4 3.3908 4.6817 -1.0394 H 1 UNCH 0.0000 31 H5 5.7002 5.2103 0.3549 H 1 UNCH 0.0000 32 H6 4.2861 7.0941 -0.4416 H 1 UNCH 0.0000 33 H7 4.7614 7.3476 1.2599 H 1 UNCH 0.0000 34 H8 3.6434 0.0624 0.7716 H 1 UNCH 0.0000 35 H9 5.1798 0.5259 -0.0112 H 1 UNCH 0.0000 36 H10 4.7047 1.2549 1.5200 H 1 UNCH 0.0000 37 H11 2.3716 0.7125 -1.4162 H 1 UNCH 0.0000 38 H12 2.5656 2.3415 -2.0600 H 1 UNCH 0.0000 39 H13 3.9079 1.2048 -2.1814 H 1 UNCH 0.0000 40 H14 2.5874 7.7981 0.9137 H 1 UNCH 0.4000 @BOND 1 1 5 1 2 2 7 1 3 3 9 1 4 4 5 2 5 4 12 1 6 5 6 am 7 6 7 2 8 7 13 1 9 8 9 2 10 8 13 1 11 9 10 am 12 10 11 2 13 11 12 1 14 11 14 am 15 12 13 2 16 14 15 1 17 14 27 1 18 15 16 1 19 15 25 1 20 15 28 1 21 16 17 1 22 16 23 1 23 16 29 1 24 17 18 1 25 17 24 1 26 17 30 1 27 18 19 1 28 18 25 1 29 18 31 1 30 19 26 1 31 19 32 1 32 19 33 1 33 20 21 1 34 20 22 1 35 20 23 1 36 20 24 1 37 21 34 1 38 21 35 1 39 21 36 1 40 22 37 1 41 22 38 1 42 22 39 1 43 26 40 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,4,6-TRICHLORO-8-(2,3-O-ISOPROPYLIDENE-BETA-D-RIBOFURANOSY @MOLECULE KAPCUZ 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.8261 2.5294 9.6157 S.2 1 KAPC -0.7500 2 S2 2.5771 1.4689 12.3782 S.3 1 KAPC -0.7500 3 N1 5.2566 2.6491 10.2937 N.3 1 KAPC -0.7640 4 N2 4.3887 4.3008 11.4081 N.2 1 KAPC -0.7640 5 C1 2.8185 2.3465 10.9625 C.2 1 KAPC 0.6960 6 C2 6.2417 3.6033 10.4353 C.2 1 KAPC 0.2000 7 C3 5.6981 4.6385 11.1387 C.2 1 KAPC 0.2000 8 C4 4.1107 3.0741 10.8906 C.2 1 KAPC 0.6040 9 C5 5.3801 1.3691 9.6056 C.3 1 KAPC 0.5140 10 C6 3.4185 5.1040 12.1434 C.3 1 KAPC 0.5140 11 H1 7.2132 3.4187 10.0131 H 1 KAPC 0.1500 12 H2 6.0765 5.5832 11.4857 H 1 KAPC 0.1500 13 H3 6.4300 1.1764 9.3671 H 1 KAPC 0.0000 14 H4 4.8051 1.4023 8.6770 H 1 KAPC 0.0000 15 H5 5.0154 0.5655 10.2495 H 1 KAPC 0.0000 16 H6 3.8150 6.1111 12.3014 H 1 KAPC 0.0000 17 H7 3.2291 4.6405 13.1145 H 1 KAPC 0.0000 18 H8 2.4908 5.1800 11.5714 H 1 KAPC 0.0000 @BOND 1 1 5 2 2 2 5 1 3 3 9 1 4 3 8 am 5 3 6 1 6 4 10 1 7 4 8 2 8 4 7 1 9 5 8 1 10 6 11 1 11 6 7 2 12 7 12 1 13 9 15 1 14 9 14 1 15 9 13 1 16 10 18 1 17 10 17 1 18 10 16 1 @SUBSTRUCTURE 1 KAPC 1 @COMMENT COMMENT 1,3-DIMETHYLIMIDAZOLIUM-2-DITHIOCARBOXYLATE (AT 130 DEG.K) @MOLECULE KARYAD 30 32 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 3.1395 4.5334 5.5392 S.1 1 KARY 1.0896 2 O1 4.3218 4.7500 6.3500 O.2 1 KARY -0.6500 3 O2 1.8397 4.9647 6.0136 O.2 1 KARY -0.6500 4 N1 1.1829 1.5534 6.3080 N.1 1 KARY -0.5571 5 C1 3.0765 2.8200 5.0199 C.3 1 KARY 0.3052 6 C2 3.4156 5.2454 3.8811 C.3 1 KARY 0.1052 7 C3 3.7363 4.0167 2.9968 C.3 1 KARY 0.0000 8 C4 5.1488 3.3908 3.1191 C.3 1 KARY 0.0000 9 C5 4.8678 1.9752 3.6523 C.3 1 KARY 0.0000 10 C6 4.4271 2.0775 5.1235 C.3 1 KARY 0.0000 11 C7 2.8319 2.8557 3.4882 C.3 1 KARY 0.0000 12 C8 3.5556 1.6214 2.9625 C.3 1 KARY 0.0000 13 C9 2.0124 2.1560 5.7637 C.1 1 KARY 0.3571 14 C10 4.5199 6.3057 3.9007 C.3 1 KARY 0.0000 15 C11 2.1206 5.9158 3.3788 C.3 1 KARY 0.0000 16 H1 3.5470 4.2404 1.9391 H 1 KARY 0.0000 17 H2 5.8375 3.9330 3.7697 H 1 KARY 0.0000 18 H3 5.6071 3.3316 2.1246 H 1 KARY 0.0000 19 H4 5.6865 1.2716 3.4892 H 1 KARY 0.0000 20 H5 4.2990 1.0659 5.5301 H 1 KARY 0.0000 21 H6 5.1822 2.5792 5.7342 H 1 KARY 0.0000 22 H7 1.7861 2.9407 3.1819 H 1 KARY 0.0000 23 H8 3.6342 1.6024 1.8706 H 1 KARY 0.0000 24 H9 3.1201 0.6818 3.3169 H 1 KARY 0.0000 25 H10 4.2192 7.1677 4.5077 H 1 KARY 0.0000 26 H11 4.7334 6.6661 2.8884 H 1 KARY 0.0000 27 H12 5.4569 5.9402 4.3289 H 1 KARY 0.0000 28 H13 2.2464 6.2930 2.3576 H 1 KARY 0.0000 29 H14 1.2713 5.2248 3.3745 H 1 KARY 0.0000 30 H15 1.8435 6.7655 4.0133 H 1 KARY 0.0000 @BOND 1 1 2 2 2 1 3 2 3 1 5 1 4 1 6 1 5 4 13 3 6 5 10 1 7 5 11 1 8 5 13 1 9 6 7 1 10 6 14 1 11 6 15 1 12 7 8 1 13 7 11 1 14 7 16 1 15 8 9 1 16 8 17 1 17 8 18 1 18 9 10 1 19 9 12 1 20 9 19 1 21 10 20 1 22 10 21 1 23 11 12 1 24 11 22 1 25 12 23 1 26 12 24 1 27 14 25 1 28 14 26 1 29 14 27 1 30 15 28 1 31 15 29 1 32 15 30 1 @SUBSTRUCTURE 1 KARY 1 @COMMENT COMMENT 1-CYANO-3,3-DIMETHYL-2-THIATRICYCLO(3.2.1.1-6,8-)NONANE 2,2 @MOLECULE KASBAH 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.6165 2.0841 5.7943 C.2 1 UNCH -0.1435 2 C2 -4.2785 1.0821 5.0686 C.2 1 UNCH -0.1500 3 C3 -5.5522 0.6585 5.4498 C.2 1 UNCH -0.1500 4 C4 -6.1733 1.2267 6.5602 C.2 1 UNCH -0.1500 5 C5 -5.5218 2.2173 7.2923 C.2 1 UNCH -0.1500 6 C6 -4.2481 2.6444 6.9140 C.2 1 UNCH -0.1500 7 C7 -2.2262 2.5246 5.3897 C.3 1 UNCH 0.4992 8 N1 -1.1685 1.5635 5.7770 N.3 1 UNCH -0.5477 9 N2 0.0620 1.6512 5.1328 N.2 1 UNCH 1.1060 10 C8 -1.0975 1.0024 6.9888 C.1 1 UNCH 0.6831 11 N3 -1.0697 0.5528 8.0566 N.1 1 UNCH -0.5571 12 O1 0.9265 0.8378 5.4615 O.3 1 UNCH -0.5200 13 O2 0.1488 2.5287 4.2719 O.2 1 UNCH -0.5200 14 H1 -3.8063 0.6222 4.2027 H 1 UNCH 0.1500 15 H2 -6.0597 -0.1186 4.8835 H 1 UNCH 0.1500 16 H3 -7.1640 0.8931 6.8589 H 1 UNCH 0.1500 17 H4 -6.0052 2.6535 8.1632 H 1 UNCH 0.1500 18 H5 -3.7544 3.4124 7.5060 H 1 UNCH 0.1500 19 H6 -2.0019 3.5048 5.8308 H 1 UNCH 0.0000 20 H7 -2.2455 2.6694 4.3016 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 14 1 6 3 4 2 7 3 15 1 8 4 5 1 9 4 16 1 10 5 6 2 11 5 17 1 12 6 18 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 9 12 1 19 9 13 2 20 10 11 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-CYANO-N-NITROTOLYLAMINE (AT 225 DEG.K) @MOLECULE KASBOV 25 25 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2076 2.3178 -0.6358 C.2 1 KASB 0.0730 2 C2 0.5755 3.4738 -0.5783 C.2 1 KASB -0.1500 3 C3 0.9277 4.0268 0.6589 C.2 1 KASB 0.0825 4 C4 0.4878 3.4108 1.8497 C.2 1 KASB 0.0825 5 C5 -0.2958 2.2537 1.7799 C.2 1 KASB -0.1500 6 C6 -0.6420 1.7095 0.5404 C.2 1 KASB -0.1500 7 C7 -0.5642 1.7575 -1.9027 C.1 1 KASB -0.0730 8 C8 -0.8639 1.2866 -2.9667 C.1 1 KASB -0.1050 9 C9 -1.2225 0.7233 -4.2352 C.2 1 KASB 0.8250 10 C10 2.1547 5.8079 -0.3614 C.3 1 KASB 0.2800 11 C11 0.4522 3.4236 4.2396 C.3 1 KASB 0.2800 12 O1 -0.7423 1.4024 -5.2924 O.3 1 KASB -0.6500 13 O2 -1.9016 -0.2812 -4.3580 O.2 1 KASB -0.5700 14 O3 1.6919 5.1578 0.8134 O.3 1 KASB -0.3625 15 O4 0.8759 4.0149 3.0200 O.3 1 KASB -0.3625 16 H1 0.8986 3.9247 -1.5107 H 1 KASB 0.1500 17 H2 -0.6539 1.7500 2.6713 H 1 KASB 0.1500 18 H3 -1.2518 0.8095 0.5030 H 1 KASB 0.1500 19 H4 -1.0731 0.8938 -6.0602 H 1 KASB 0.5000 20 H5 2.8139 5.1538 -0.9415 H 1 KASB 0.0000 21 H6 1.3182 6.1683 -0.9692 H 1 KASB 0.0000 22 H7 2.7401 6.6794 -0.0528 H 1 KASB 0.0000 23 H8 -0.6396 3.4263 4.3219 H 1 KASB 0.0000 24 H9 0.8560 2.4118 4.3496 H 1 KASB 0.0000 25 H10 0.8481 4.0296 5.0603 H 1 KASB 0.0000 @BOND 1 1 7 1 2 1 6 2 3 1 2 1 4 2 16 1 5 2 3 2 6 3 14 1 7 3 4 1 8 4 15 1 9 4 5 2 10 5 17 1 11 5 6 1 12 6 18 1 13 7 8 3 14 8 9 1 15 9 13 2 16 9 12 1 17 10 22 1 18 10 21 1 19 10 20 1 20 10 14 1 21 11 25 1 22 11 24 1 23 11 23 1 24 11 15 1 25 12 19 1 @SUBSTRUCTURE 1 KASB 1 @COMMENT COMMENT (3,4-DIMETHOXYPHENYL)PROPIOLIC ACID @MOLECULE KATNAU 31 33 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.2097 2.9281 0.0253 S.1 1 UNCH 1.4650 2 O1 0.5053 4.1778 0.2446 O.2 1 UNCH -0.6500 3 O2 0.7286 1.6927 0.6151 O.2 1 UNCH -0.6500 4 N1 1.3901 2.7055 -1.5667 N.2 1 UNCH -0.6380 5 N2 3.9357 3.2968 0.0376 N.2 1 UNCH -0.6210 6 N3 4.1941 3.1482 -3.5594 N.3 1 UNCH -0.5000 7 N4 2.8863 2.7173 -3.4305 N.3 1 UNCH -0.4191 8 C1 2.8492 3.1884 0.7603 C.2 1 UNCH 0.3868 9 C2 3.8061 3.2014 -1.3070 C.2 1 UNCH 0.1854 10 C3 2.5619 2.8486 -2.0769 C.2 1 UNCH 0.4856 11 C4 4.7300 3.3347 -2.2790 C.2 1 UNCH -0.0382 12 C5 1.9306 3.0556 -4.4694 C.3 1 UNCH 0.3691 13 C6 6.1804 3.6192 -2.0982 C.3 1 UNCH 0.1382 14 C7 2.9835 3.2918 2.2558 C.2 1 UNCH 0.0862 15 C8 4.2724 3.3337 2.8153 C.2 1 UNCH -0.1500 16 C9 4.4498 3.4315 4.1976 C.2 1 UNCH -0.1500 17 C10 3.3424 3.4908 5.0382 C.2 1 UNCH -0.1500 18 C11 2.0594 3.4538 4.4977 C.2 1 UNCH -0.1500 19 C12 1.8780 3.3560 3.1139 C.2 1 UNCH -0.1500 20 H3 4.7989 2.5971 -4.1724 H 1 UNCH 0.4000 21 H4 2.3359 2.8063 -5.4556 H 1 UNCH 0.0000 22 H5 1.6972 4.1252 -4.4494 H 1 UNCH 0.0000 23 H6 1.0021 2.4907 -4.3386 H 1 UNCH 0.0000 24 H7 6.4486 3.7291 -1.0426 H 1 UNCH 0.0000 25 H8 6.4521 4.5472 -2.6114 H 1 UNCH 0.0000 26 H9 6.7832 2.8056 -2.5143 H 1 UNCH 0.0000 27 H10 5.1555 3.2887 2.1808 H 1 UNCH 0.1500 28 H11 5.4531 3.4615 4.6154 H 1 UNCH 0.1500 29 H12 3.4778 3.5669 6.1143 H 1 UNCH 0.1500 30 H13 1.1930 3.5021 5.1538 H 1 UNCH 0.1500 31 H14 0.8552 3.3372 2.7468 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 8 1 5 4 10 2 6 5 8 2 7 5 9 1 8 6 7 1 9 6 11 1 10 6 20 1 11 7 10 am 12 7 12 1 13 8 14 1 14 9 10 1 15 9 11 2 16 11 13 1 17 12 21 1 18 12 22 1 19 12 23 1 20 13 24 1 21 13 25 1 22 13 26 1 23 14 15 1 24 14 19 2 25 15 16 2 26 15 27 1 27 16 17 1 28 16 28 1 29 17 18 2 30 17 29 1 31 18 19 1 32 18 30 1 33 19 31 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-PHENYL-5,7-DIMETHYL-6H-PYRAZOLO(3,4-C)(1,2,4)THIADIAZINE @MOLECULE KAVFUI 13 13 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -3.4414 10.6904 3.6492 N.3 1 UNCH 0.4592 2 N2 -4.6202 10.9655 2.8835 N.2 1 UNCH 0.8840 3 O1 -4.6665 12.1068 2.4234 O.3 1 UNCH -0.5200 4 O2 -5.4008 10.0161 2.8071 O.2 1 UNCH -0.5200 5 C1 -2.4181 11.5743 3.8867 C.2 1 UNCH 0.0365 6 H1 -2.4178 12.5875 3.5013 H 1 UNCH 0.1500 7 N3 -1.4679 11.0367 4.6241 N.2 1 UNCH -0.5653 8 C2 -1.8993 9.7476 4.8727 C.2 1 UNCH 0.3062 9 N4 -1.1118 8.8264 5.6647 N.2 1 UNCH 0.9610 10 O3 -1.5899 7.6946 5.8273 O.3 1 UNCH -0.5200 11 O4 -0.0334 9.2300 6.1158 O.2 1 UNCH -0.5200 12 C3 -3.1214 9.5085 4.2784 C.2 1 UNCH -0.3016 13 H2 -3.7624 8.6371 4.2505 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 5 am 3 1 12 1 4 2 3 1 5 2 4 2 6 5 6 1 7 5 7 2 8 7 8 1 9 8 9 1 10 8 12 2 11 9 10 1 12 9 11 2 13 12 13 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,4-DINITROIMIDAZOLE (AT 173 DEG.K) @MOLECULE KAVTEG 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 4.5031 6.2062 11.3556 N.3 1 UNCH -0.6400 2 C1 3.6735 5.0625 11.7149 C.3 1 UNCH 0.5500 3 O1 3.2097 4.3093 10.6007 O.3 1 UNCH -0.5600 4 C2 2.3905 5.1091 9.7397 C.3 1 UNCH 0.2800 5 C3 3.2817 6.1899 9.1463 C.3 1 UNCH 0.0000 6 C4 3.9446 7.0054 10.2697 C.3 1 UNCH 0.2700 7 C5 5.1861 7.7160 9.7678 C.3 1 UNCH 0.0610 8 C6 6.2121 6.6333 9.9014 C.2 1 UNCH 0.6590 9 O2 7.2915 6.5981 9.3314 O.2 1 UNCH -0.5700 10 O3 5.7417 5.6819 10.7722 O.3 1 UNCH -0.0500 11 C7 1.8086 4.2095 8.6408 C.3 1 UNCH 0.2800 12 O4 0.8425 3.2853 9.1785 O.3 1 UNCH -0.4300 13 C8 -0.3889 3.8067 9.4238 C.2 1 UNCH 0.6590 14 O5 -0.7137 4.9710 9.2365 O.2 1 UNCH -0.5700 15 C9 -1.2974 2.7483 9.9688 C.3 1 UNCH 0.0610 16 H1 2.8117 5.3981 12.3050 H 1 UNCH 0.0000 17 H2 4.2397 4.3849 12.3637 H 1 UNCH 0.0000 18 H3 1.5814 5.5503 10.3339 H 1 UNCH 0.0000 19 H4 2.7027 6.8562 8.4959 H 1 UNCH 0.0000 20 H5 4.0477 5.7157 8.5182 H 1 UNCH 0.0000 21 H6 3.2187 7.7254 10.6650 H 1 UNCH 0.0000 22 H7 5.4722 8.5549 10.4101 H 1 UNCH 0.0000 23 H8 5.0945 8.0399 8.7279 H 1 UNCH 0.0000 24 H9 2.5996 3.5962 8.1950 H 1 UNCH 0.0000 25 H10 1.3514 4.7953 7.8342 H 1 UNCH 0.0000 26 H11 -2.2881 3.1769 10.1451 H 1 UNCH 0.0000 27 H12 -0.9042 2.3755 10.9179 H 1 UNCH 0.0000 28 H13 -1.3947 1.9346 9.2457 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 10 1 4 2 3 1 5 2 16 1 6 2 17 1 7 3 4 1 8 4 5 1 9 4 11 1 10 4 18 1 11 5 6 1 12 5 19 1 13 5 20 1 14 6 7 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 2 20 8 10 1 21 11 12 1 22 11 24 1 23 11 25 1 24 12 13 1 25 13 14 2 26 13 15 1 27 15 26 1 28 15 27 1 29 15 28 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (4S*,6R*)-(8-OXO-3,9-DIOXA-1-AZA-4-BICYCLO(4.3.0)NONANYL)ME @MOLECULE KECSIU 30 30 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.2663 6.7777 5.1475 S.3 1 UNCH -0.2020 2 S2 -1.2330 8.2626 2.8906 S.2 1 UNCH -0.3800 3 F1 2.0540 10.1709 1.9493 F 1 UNCH -0.3400 4 F2 0.3829 9.5740 0.6989 F 1 UNCH -0.3400 5 F3 2.6628 8.1206 0.2178 F 1 UNCH -0.3400 6 F4 2.7884 7.5097 2.2971 F 1 UNCH -0.3400 7 F5 0.2367 4.3174 6.5874 F 1 UNCH -0.3400 8 F6 1.4155 4.5058 8.3904 F 1 UNCH -0.3400 9 F7 2.6108 3.8942 5.0973 F 1 UNCH -0.3400 10 F8 3.7778 4.1624 6.9164 F 1 UNCH -0.3400 11 C1 1.3675 8.5105 5.2926 C.2 1 UNCH 0.1010 12 C2 1.9765 9.1187 6.4650 C.2 1 UNCH -0.1500 13 C3 2.3368 8.4614 7.5780 C.2 1 UNCH -0.1382 14 C4 2.1178 7.0392 7.7219 C.2 1 UNCH -0.1500 15 C5 1.6696 6.2178 6.7541 C.2 1 UNCH -0.0372 16 C6 2.9635 9.1608 8.7516 C.3 1 UNCH 0.1382 17 C7 0.9526 9.3194 4.2977 C.2 1 UNCH -0.1356 18 C8 0.3333 8.8973 2.9990 C.2 1 UNCH 0.3046 19 C9 1.1629 9.1523 1.7411 C.3 1 UNCH 0.7410 20 C10 1.9122 7.8893 1.3301 C.3 1 UNCH 0.6800 21 C11 1.4615 4.7342 7.0353 C.3 1 UNCH 0.8182 22 C12 2.5451 3.8199 6.4514 C.3 1 UNCH 0.6800 23 H1 2.1451 10.1938 6.4257 H 1 UNCH 0.1500 24 H2 2.3411 6.6263 8.7058 H 1 UNCH 0.1500 25 H3 3.0935 10.2331 8.5695 H 1 UNCH 0.0000 26 H4 3.9523 8.7407 8.9656 H 1 UNCH 0.0000 27 H5 2.3382 9.0512 9.6444 H 1 UNCH 0.0000 28 H6 1.0843 10.3976 4.3676 H 1 UNCH 0.1500 29 H7 1.2425 7.0522 1.1148 H 1 UNCH 0.0000 30 H8 2.3593 2.7773 6.7243 H 1 UNCH 0.0000 @BOND 1 1 11 1 2 1 15 1 3 2 18 2 4 3 19 1 5 4 19 1 6 5 20 1 7 6 20 1 8 7 21 1 9 8 21 1 10 9 22 1 11 10 22 1 12 11 12 1 13 11 17 2 14 12 13 2 15 12 23 1 16 13 14 1 17 13 16 1 18 14 15 2 19 14 24 1 20 15 21 1 21 16 25 1 22 16 26 1 23 16 27 1 24 17 18 1 25 17 28 1 26 18 19 1 27 19 20 1 28 20 29 1 29 21 22 1 30 22 30 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT Z-4-METHYL-6-TETRAFLUOROETHYL-2-(TETRAFLUOROTHIOACYLMETHYLE @MOLECULE KECSUG 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 3.7688 6.0085 5.7119 N.3 1 UNCH 0.3140 2 N2 3.9721 4.9463 4.8893 N.2 1 UNCH -0.7068 3 C1 4.8191 4.1591 5.5891 C.2 1 UNCH 0.3350 4 N3 5.1499 4.6927 6.8165 N.2 1 UNCH -0.5653 5 C2 4.4912 5.8205 6.8572 C.2 1 UNCH 0.3105 6 C3 2.8904 7.1234 5.3248 C.3 1 UNCH 0.8356 7 C4 2.2289 6.9638 3.8998 C.3 1 UNCH 0.8700 8 C5 5.3510 2.8241 5.0749 C.3 1 UNCH 1.0510 9 CL1 1.1473 8.3921 3.4861 CL 1 UNCH -0.2900 10 CL2 1.1394 5.5164 3.7567 CL 1 UNCH -0.2900 11 CL3 3.4307 6.8986 2.5383 CL 1 UNCH -0.2900 12 CL4 1.5652 7.3120 6.5856 CL 1 UNCH -0.2900 13 CL5 3.8509 8.6908 5.3701 CL 1 UNCH -0.2900 14 CL6 3.9743 1.7220 4.7661 CL 1 UNCH -0.2900 15 CL7 6.4460 2.0536 6.2600 CL 1 UNCH -0.2900 16 CL8 6.2544 3.0974 3.5536 CL 1 UNCH -0.2900 17 CL9 4.5285 6.9076 8.1604 CL 1 UNCH -0.1240 @BOND 1 1 2 1 2 1 5 am 3 1 6 1 4 2 3 2 5 3 4 am 6 3 8 1 7 4 5 2 8 5 17 1 9 6 7 1 10 6 12 1 11 6 13 1 12 7 9 1 13 7 10 1 14 7 11 1 15 8 14 1 16 8 15 1 17 8 16 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-PERCHLOROETHYL-3-TRICHLOROMETHYL-5-CHLORO-1,2,4-TRIAZOLE @MOLECULE KEDYAT 24 25 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.8834 4.2089 5.0058 S.3 1 UNCH -0.0800 2 C1 2.2750 2.7167 4.2689 C.2 1 UNCH -0.1100 3 C2 1.3340 1.7490 4.5340 C.2 1 UNCH 0.0620 4 C3 0.2821 2.2503 5.3538 C.2 1 UNCH -0.1500 5 C4 0.4367 3.5832 5.6984 C.2 1 UNCH 0.0400 6 O1 1.3368 0.4601 4.1062 O.3 1 UNCH -0.3420 7 C5 2.4418 0.0842 3.2948 C.3 1 UNCH 0.2800 8 H1 2.4675 0.6649 2.3665 H 1 UNCH 0.0000 9 H2 2.3159 -0.9688 3.0250 H 1 UNCH 0.0000 10 H3 3.3855 0.1767 3.8431 H 1 UNCH 0.0000 11 H4 3.1796 2.6466 3.6833 H 1 UNCH 0.1500 12 H5 -0.5532 1.6385 5.6708 H 1 UNCH 0.1500 13 C4A -0.4367 4.4064 6.5136 C.2 1 UNCH 0.0400 14 S1A -1.8834 3.7808 7.2062 S.3 1 UNCH -0.0800 15 C3A -0.2821 5.7394 6.8582 C.2 1 UNCH -0.1500 16 C1A -2.2750 5.2730 7.9430 C.2 1 UNCH -0.1100 17 C2A -1.3340 6.2407 7.6779 C.2 1 UNCH 0.0620 18 H5A 0.5532 6.3512 6.5411 H 1 UNCH 0.1500 19 H4A -3.1796 5.3430 8.5286 H 1 UNCH 0.1500 20 O1A -1.3368 7.5295 8.1058 O.3 1 UNCH -0.3420 21 C5A -2.4418 7.9054 8.9171 C.3 1 UNCH 0.2800 22 H1A -2.4675 7.3247 9.8455 H 1 UNCH 0.0000 23 H2A -2.3159 8.9585 9.1869 H 1 UNCH 0.0000 24 H3A -3.3856 7.8129 8.3688 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 11 1 5 3 4 1 6 3 6 1 7 4 5 2 8 4 12 1 9 5 13 1 10 6 7 1 11 7 8 1 12 7 9 1 13 7 10 1 14 13 14 1 15 13 15 2 16 14 16 1 17 15 17 1 18 15 18 1 19 16 17 2 20 16 19 1 21 17 20 1 22 20 21 1 23 21 22 1 24 21 23 1 25 21 24 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4,4'-DIMETHOXY-2,2'-BITHIENYL @MOLECULE KEFJEK 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 4.6547 0.4264 0.6571 O.3 1 UNCH -0.3430 2 O2 6.3883 -0.7518 -0.1599 O.3 1 UNCH -0.2800 3 N1 8.3245 -1.6190 -0.9813 N.3 1 UNCH -0.5840 4 N2 8.0623 0.7286 -0.4180 N.2 1 UNCH -0.5653 5 N3 6.9305 3.8964 0.6016 N.1 1 UNCH -0.5571 6 C1 4.0883 1.6532 1.0946 C.3 1 UNCH 0.2800 7 C2 5.9186 0.4670 0.2439 C.2 1 UNCH 0.2030 8 C3 7.6817 -0.5246 -0.5451 C.2 1 UNCH 0.5621 9 C4 9.6440 -1.7483 -1.4475 C.2 1 UNCH 0.1000 10 C5 10.0882 -3.0190 -1.8532 C.2 1 UNCH -0.1500 11 C6 11.3882 -3.2202 -2.3275 C.2 1 UNCH -0.1500 12 C7 12.2724 -2.1499 -2.4054 C.2 1 UNCH -0.1500 13 C8 11.8544 -0.8834 -2.0092 C.2 1 UNCH -0.1500 14 C9 10.5522 -0.6866 -1.5351 C.2 1 UNCH -0.1500 15 C10 6.9499 1.3644 0.0819 C.2 1 UNCH 0.2462 16 C11 6.9632 2.7606 0.3604 C.1 1 UNCH 0.5381 17 H1 3.0557 1.4584 1.3995 H 1 UNCH 0.0000 18 H2 4.0660 2.3868 0.2823 H 1 UNCH 0.0000 19 H3 4.6266 2.0461 1.9633 H 1 UNCH 0.0000 20 H4 7.7895 -2.4773 -0.9769 H 1 UNCH 0.4000 21 H5 9.4204 -3.8757 -1.8042 H 1 UNCH 0.1500 22 H6 11.7070 -4.2127 -2.6350 H 1 UNCH 0.1500 23 H7 13.2837 -2.3005 -2.7731 H 1 UNCH 0.1500 24 H8 12.5391 -0.0410 -2.0668 H 1 UNCH 0.1500 25 H9 10.2711 0.3192 -1.2375 H 1 UNCH 0.1500 @BOND 1 1 6 1 2 1 7 1 3 2 7 1 4 2 8 1 5 3 8 am 6 3 9 1 7 3 20 1 8 4 8 2 9 4 15 1 10 5 16 3 11 6 17 1 12 6 18 1 13 6 19 1 14 7 15 2 15 9 10 1 16 9 14 2 17 10 11 2 18 10 21 1 19 11 12 1 20 11 22 1 21 12 13 2 22 12 23 1 23 13 14 1 24 13 24 1 25 14 25 1 26 15 16 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-ANILINO-5-METHOXY-4-CYANO-OXAZOLE @MOLECULE KEJFOU 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 1.5735 0.7163 4.5885 P 1 KEJF 1.3182 2 O1 0.3260 -0.0379 4.1848 O.3 1 KEJF -0.9500 3 O2 1.9372 0.8049 6.0544 O.2 1 KEJF -0.9500 4 O3 1.3746 2.2575 4.0631 O.3 1 KEJF -0.5512 5 O4 4.1777 2.2322 0.7150 O.2 1 KEJF -0.5700 6 N1 5.3533 0.7995 1.9921 N.3 1 KEJF -0.8000 7 C1 2.9623 0.4034 3.5355 C.2 1 KEJF -0.2970 8 C2 3.1584 1.4438 2.7122 C.2 1 KEJF -0.1238 9 C3 2.1461 2.5543 2.8816 C.3 1 KEJF 0.4182 10 C4 4.2345 1.5222 1.7104 C.2 1 KEJF 0.6156 11 C5 2.8054 3.9115 3.1357 C.3 1 KEJF 0.0000 12 C6 1.1611 2.6329 1.7137 C.3 1 KEJF 0.0000 13 H1 3.4893 3.8612 3.9914 H 1 KEJF 0.0000 14 H2 2.0520 4.6667 3.3892 H 1 KEJF 0.0000 15 H3 3.3665 4.2702 2.2671 H 1 KEJF 0.0000 16 H4 0.3637 3.3541 1.9283 H 1 KEJF 0.0000 17 H5 1.6474 2.9312 0.7799 H 1 KEJF 0.0000 18 H6 0.6658 1.6685 1.5504 H 1 KEJF 0.0000 19 H7 6.1458 0.9123 1.3781 H 1 KEJF 0.3700 20 H8 5.4875 0.3555 2.8895 H 1 KEJF 0.3700 21 H9 3.5212 -0.5131 3.5860 H 1 KEJF 0.1500 @BOND 1 1 7 1 2 1 4 1 3 1 3 2 4 1 2 1 5 4 9 1 6 5 10 2 7 6 20 1 8 6 19 1 9 6 10 am 10 7 21 1 11 7 8 2 12 8 10 1 13 8 9 1 14 9 12 1 15 9 11 1 16 11 15 1 17 11 14 1 18 11 13 1 19 12 18 1 20 12 17 1 21 12 16 1 @SUBSTRUCTURE 1 KEJF 1 @COMMENT COMMENT SODIUM 4-CARBAMOYL-5,5-DIMETHYL-5H-1,2-OXAPHOSPHOLE 2,2-DIO @MOLECULE KEMFAJ 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.0273 5.5840 4.9495 S.3 1 KEMF -0.0800 2 S2 2.9655 2.4303 6.2652 S.1 1 KEMF 0.8491 3 O3 2.7378 3.4297 7.3120 O.2 1 KEMF -0.6500 4 O4 3.5532 1.1895 6.7792 O.2 1 KEMF -0.6500 5 N1 1.9364 5.6972 3.4824 N.2 1 KEMF -0.3381 6 N2 2.1562 4.3545 3.7225 N.2 1 KEMF -0.3381 7 N3 3.6551 2.9392 4.9140 N.3 1 KEMF -0.2351 8 N4 -2.6311 0.6344 4.9924 N.3 1 KEMF -0.9000 9 C1 2.8313 6.4541 4.0803 C.2 1 KEMF 0.1981 10 C2 3.1796 4.1441 4.5282 C.2 1 KEMF 0.0731 11 C3 1.2782 1.8944 5.8549 C.2 1 KEMF -0.0090 12 C4 0.2279 2.8081 5.9277 C.2 1 KEMF -0.1500 13 C5 -1.0729 2.3806 5.6502 C.2 1 KEMF -0.1500 14 C6 -1.3363 1.0369 5.3603 C.2 1 KEMF 0.1000 15 C7 -0.2629 0.1468 5.2385 C.2 1 KEMF -0.1500 16 C8 1.0430 0.5640 5.5084 C.2 1 KEMF -0.1500 17 C9 2.8510 7.9427 4.0236 C.3 1 KEMF 0.1800 18 C10 1.9623 8.5533 5.0959 C.3 1 KEMF 0.0000 19 H1 0.4292 3.8476 6.1716 H 1 KEMF 0.1500 20 H2 -1.8754 3.1109 5.6679 H 1 KEMF 0.1500 21 H3 -0.4321 -0.8828 4.9400 H 1 KEMF 0.1500 22 H4 1.8701 -0.1364 5.4437 H 1 KEMF 0.1500 23 H9 -3.3504 1.2134 5.4123 H 1 KEMF 0.4000 24 H10 -2.7879 -0.3562 5.1416 H 1 KEMF 0.4000 25 H11 3.8726 8.3256 4.1308 H 1 KEMF 0.0000 26 H12 2.4981 8.2662 3.0371 H 1 KEMF 0.0000 27 H13 0.9251 8.2174 4.9895 H 1 KEMF 0.0000 28 H14 1.9749 9.6453 5.0221 H 1 KEMF 0.0000 29 H15 2.3029 8.2770 6.0996 H 1 KEMF 0.0000 @BOND 1 1 10 1 2 1 9 1 3 2 11 1 4 2 7 1 5 2 4 2 6 2 3 2 7 5 9 2 8 5 6 1 9 6 10 2 10 7 10 am 11 8 24 1 12 8 23 1 13 8 14 1 14 9 17 1 15 11 16 1 16 11 12 2 17 12 19 1 18 12 13 1 19 13 20 1 20 13 14 2 21 14 15 1 22 15 21 1 23 15 16 2 24 16 22 1 25 17 26 1 26 17 25 1 27 17 18 1 28 18 29 1 29 18 28 1 30 18 27 1 @SUBSTRUCTURE 1 KEMF 1 @COMMENT COMMENT SODIUM 2-(P-AMINOPHENYLSULFONAMIDO)-5-ETHYL-1,3,4-THIADIAZO @MOLECULE KENHOA 22 24 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.0829 2.3066 0.8465 S.1 1 UNCH 1.6740 2 CL1 1.9237 3.8437 2.1951 CL 1 UNCH -0.1860 3 N1 2.9813 2.9195 -0.3418 N.2 1 UNCH -0.6380 4 O1 2.8540 1.3034 1.5523 O.2 1 UNCH -0.6500 5 C1 2.7600 5.1954 -3.2541 C.3 1 UNCH -0.1950 6 O2 0.7318 2.0282 0.4055 O.2 1 UNCH -0.6500 7 C2 3.4022 4.4041 -2.1468 C.3 1 UNCH -0.1000 8 C3 2.5353 3.8989 -1.0418 C.2 1 UNCH 0.6000 9 O3 1.3207 4.4908 -0.8518 O.3 1 UNCH -0.4300 10 C4 1.0113 5.6982 -1.5905 C.3 1 UNCH 0.4182 11 C5 1.8622 6.8027 -1.0149 C.2 1 UNCH -0.2882 12 C6 3.1536 6.8626 -1.3840 C.2 1 UNCH -0.1900 13 C7 3.7327 5.8787 -2.3148 C.3 1 UNCH -0.0600 14 C8 1.2910 5.4706 -3.0887 C.3 1 UNCH 0.0950 15 H1 3.0586 5.0080 -4.2760 H 1 UNCH 0.1000 16 H2 4.1810 3.7068 -2.4457 H 1 UNCH 0.1000 17 H3 -0.0500 5.9205 -1.4405 H 1 UNCH 0.0000 18 H4 1.4339 7.4989 -0.3033 H 1 UNCH 0.1500 19 H5 3.8022 7.6359 -0.9799 H 1 UNCH 0.1500 20 H6 4.7150 6.1291 -2.7021 H 1 UNCH 0.1000 21 H7 1.0063 6.3490 -3.6783 H 1 UNCH 0.0000 22 H8 0.7234 4.6071 -3.4536 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 1 6 2 5 3 8 2 6 5 7 1 7 5 13 1 8 5 14 1 9 5 15 1 10 7 8 1 11 7 13 1 12 7 16 1 13 8 9 1 14 9 10 1 15 10 11 1 16 10 14 1 17 10 17 1 18 11 12 2 19 11 18 1 20 12 13 1 21 12 19 1 22 13 20 1 23 14 21 1 24 14 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-CHLOROSULFONYLIMINO-4-OXATRICYCLO(3.3.1.0-2,8-)NON-6-ENE @MOLECULE KEPKIZ 15 17 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.7064 8.4079 2.0514 C.2 1 KEPK 0.2118 2 C2 2.2305 8.0610 3.3009 C.2 1 KEPK -0.1280 3 C3 1.5701 8.4633 4.5036 C.2 1 KEPK -0.1040 4 C4 0.4276 9.1863 4.4370 C.2 1 KEPK -0.1050 5 C5 -0.1286 9.5538 3.1673 C.2 1 KEPK 0.1415 6 N1 2.4097 7.9763 1.0124 N.2 1 KEPK -0.4097 7 N2 3.3394 7.3631 3.0513 N.2 1 KEPK 0.9530 8 N3 0.5194 9.1588 1.9979 N.3 1 KEPK 0.6466 9 N4 -0.1705 9.6082 0.9380 N.2 1 KEPK -0.4180 10 N5 -1.2108 10.2594 1.4455 N.2 1 KEPK 0.0000 11 N6 -1.1997 10.2351 2.8237 N.2 1 KEPK -0.3381 12 O1 3.4936 7.2838 1.6091 O.3 1 KEPK -0.1171 13 O2 4.2088 6.8048 3.7538 O.3 1 KEPK -0.6330 14 H1 1.9945 8.1830 5.4658 H 1 KEPK 0.1500 15 H2 -0.0925 9.5038 5.3360 H 1 KEPK 0.1500 @BOND 1 1 8 am 2 1 6 2 3 1 2 1 4 2 7 2 5 2 3 1 6 3 14 1 7 3 4 2 8 4 15 1 9 4 5 1 10 5 11 2 11 5 8 am 12 6 12 1 13 7 13 1 14 7 12 1 15 8 9 1 16 9 10 2 17 10 11 1 @SUBSTRUCTURE 1 KEPK 1 @COMMENT COMMENT TETRAZOLO(1,5-F)FURAZANO(4,5-B)PYRIDINE 1-OXIDE @MOLECULE KESNEB 32 32 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 9.6589 4.7019 16.0626 O.3 1 KESN -0.5200 2 O2 9.0686 6.5485 15.0216 O.2 1 KESN -0.5200 3 O3 13.3508 9.2605 14.9378 O.3 1 KESN -0.5200 4 O4 14.0148 9.9866 16.9000 O.2 1 KESN -0.5200 5 O5 11.1621 4.8026 20.1961 O.3 1 KESN -0.6330 6 N1 9.7154 5.9230 15.8715 N.2 1 KESN 0.9070 7 N2 13.3218 9.2600 16.1758 N.2 1 KESN 0.9070 8 N3 9.9573 4.8599 19.7751 N.2 1 KESN 0.5300 9 C1 10.6264 6.5464 18.0990 C.2 1 KESN 0.0862 10 C2 10.6228 6.6962 16.7038 C.2 1 KESN 0.1330 11 C3 11.4987 7.5816 16.0561 C.2 1 KESN -0.1500 12 C4 12.3920 8.3303 16.8308 C.2 1 KESN 0.1330 13 C5 12.4046 8.2035 18.2265 C.2 1 KESN -0.1500 14 C6 11.5184 7.3197 18.8546 C.2 1 KESN -0.1500 15 C7 9.6536 5.6729 18.7804 C.2 1 KESN -0.1422 16 C8 8.9205 3.9672 20.4220 C.3 1 KESN 0.0990 17 C9 7.8200 4.8622 20.9964 C.3 1 KESN 0.0000 18 C10 9.5795 3.1692 21.5563 C.3 1 KESN 0.0000 19 C11 8.3955 3.0073 19.3522 C.3 1 KESN 0.0000 20 H1 11.4797 7.6773 14.9710 H 1 KESN 0.1500 21 H2 13.0940 8.7816 18.8412 H 1 KESN 0.1500 22 H3 11.5381 7.2471 19.9417 H 1 KESN 0.1500 23 H4 8.6155 5.6601 18.4165 H 1 KESN 0.0600 24 H5 7.2764 5.4051 20.2163 H 1 KESN 0.0000 25 H6 7.0826 4.2675 21.5473 H 1 KESN 0.0000 26 H7 8.2345 5.6063 21.6862 H 1 KESN 0.0000 27 H8 8.8494 2.5164 22.0484 H 1 KESN 0.0000 28 H9 10.3897 2.5312 21.1844 H 1 KESN 0.0000 29 H10 9.9985 3.8298 22.3242 H 1 KESN 0.0000 30 H11 9.2142 2.4455 18.8879 H 1 KESN 0.0000 31 H12 7.6962 2.2843 19.7872 H 1 KESN 0.0000 32 H13 7.8616 3.5299 18.5517 H 1 KESN 0.0000 @BOND 1 1 6 1 2 2 6 2 3 3 7 1 4 4 7 2 5 5 8 1 6 6 10 1 7 7 12 1 8 8 16 1 9 8 15 2 10 9 15 1 11 9 14 1 12 9 10 2 13 10 11 1 14 11 20 1 15 11 12 2 16 12 13 1 17 13 21 1 18 13 14 2 19 14 22 1 20 15 23 1 21 16 19 1 22 16 18 1 23 16 17 1 24 17 26 1 25 17 25 1 26 17 24 1 27 18 29 1 28 18 28 1 29 18 27 1 30 19 32 1 31 19 31 1 32 19 30 1 @SUBSTRUCTURE 1 KESN 1 @COMMENT COMMENT 2,4-DINITROPHENYL-T-BUTYL NITRONE @MOLECULE KEWJIF 11 11 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 7.9802 2.9133 0.2508 S.3 1 KEWJ 0.4414 2 N1 8.1875 1.4573 -0.5488 N.2 1 KEWJ -0.5095 3 C1 7.5820 0.5479 0.2147 C.2 1 KEWJ 0.3718 4 C2 6.9855 1.0920 1.4195 C.2 1 KEWJ 0.4138 5 N2 7.1268 2.4058 1.6008 N.2 1 KEWJ -0.5095 6 N3 7.5403 -0.7659 -0.1102 N.3 1 KEWJ -0.8830 7 N4 6.3347 0.2687 2.3540 N.2 1 KEWJ -0.4429 8 N5 5.5919 0.8788 3.1423 N.1 1 KEWJ 0.6879 9 N6 4.8956 1.4012 3.8802 N.2 1 KEWJ -0.3700 10 H1 8.1965 -1.0884 -0.8135 H 1 KEWJ 0.4000 11 H2 7.3464 -1.4477 0.6166 H 1 KEWJ 0.4000 @BOND 1 1 5 1 2 1 2 1 3 2 3 2 4 3 6 am 5 3 4 1 6 4 7 am 7 4 5 2 8 6 11 1 9 6 10 1 10 7 8 2 11 8 9 2 @SUBSTRUCTURE 1 KEWJ 1 @COMMENT COMMENT 3-AMINO-4-AZIDO-1,2,5-THIADIAZOLE @MOLECULE KHDFRM11 5 4 1 0 0 SMALL USER_CHARGES @ATOM 1 O3 5.0901 0.4079 0.1391 O.3 1 KHDF -0.6500 2 O4 7.1051 0.9327 1.0371 O.2 1 KHDF -0.5700 3 C2 5.8887 0.9522 1.0764 C.2 1 KHDF 0.6600 4 H2 5.2971 1.4160 1.8810 H 1 KHDF 0.0600 5 H3 4.1447 0.5277 0.3507 H 1 KHDF 0.5000 @BOND 1 1 3 1 2 1 5 1 3 2 3 2 4 3 4 1 @SUBSTRUCTURE 1 KHDF 1 @COMMENT COMMENT POTASSIUM HYDROGEN DIFORMATE (NEUTRON STUDY) @MOLECULE KIBDII 28 28 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 8.8205 10.5802 -2.2844 N.2 1 KIBD -0.4960 2 C1 9.6063 11.2335 -1.4981 C.2 1 KIBD 0.7110 3 N2 10.9241 11.2369 -1.8472 N.2 1 KIBD -0.6610 4 C2 11.6835 10.2094 -1.5927 C.2 1 KIBD 0.6410 5 S1 11.1121 8.7903 -0.7043 S.3 1 KIBD -0.3710 6 C3 11.5204 9.3496 0.9626 C.3 1 KIBD 0.2300 7 N3 9.3061 11.9926 -0.4005 N.3 1 KIBD -0.8500 8 N4 13.0027 10.1960 -2.0011 N.3 1 KIBD -0.7882 9 C4 13.9171 9.0599 -1.9445 C.3 1 KIBD 0.3691 10 C5 15.2369 9.6181 -2.4658 C.3 1 KIBD 0.0000 11 C6 14.7835 10.6338 -3.4963 C.3 1 KIBD 0.0000 12 C7 13.5539 11.2575 -2.8444 C.3 1 KIBD 0.3691 13 N5 7.5247 10.5798 -1.9624 N.2 1 KIBD 1.0860 14 O1 6.9358 9.4917 -1.9254 O.3 1 KIBD -0.5200 15 O2 6.9460 11.6583 -1.7388 O.2 1 KIBD -0.5200 16 H1 11.2492 8.5712 1.6807 H 1 KIBD 0.0000 17 H2 10.9696 10.2591 1.2136 H 1 KIBD 0.0000 18 H3 12.5925 9.5448 1.0510 H 1 KIBD 0.0000 19 H4 8.3755 12.4061 -0.4307 H 1 KIBD 0.4000 20 H5 10.0208 12.6916 -0.2315 H 1 KIBD 0.4000 21 H6 14.0464 8.6727 -0.9291 H 1 KIBD 0.0000 22 H7 13.5601 8.2554 -2.5977 H 1 KIBD 0.0000 23 H8 15.8835 8.8428 -2.8858 H 1 KIBD 0.0000 24 H9 15.7810 10.1210 -1.6571 H 1 KIBD 0.0000 25 H10 15.5524 11.3739 -3.7346 H 1 KIBD 0.0000 26 H11 14.4989 10.1236 -4.4245 H 1 KIBD 0.0000 27 H12 12.8496 11.5971 -3.6114 H 1 KIBD 0.0000 28 H13 13.8362 12.1108 -2.2180 H 1 KIBD 0.0000 @BOND 1 1 13 1 2 1 2 2 3 2 7 am 4 2 3 am 5 3 4 2 6 4 8 am 7 4 5 1 8 5 6 1 9 6 18 1 10 6 17 1 11 6 16 1 12 7 20 1 13 7 19 1 14 8 12 1 15 8 9 1 16 9 22 1 17 9 21 1 18 9 10 1 19 10 24 1 20 10 23 1 21 10 11 1 22 11 26 1 23 11 25 1 24 11 12 1 25 12 28 1 26 12 27 1 27 13 15 2 28 13 14 1 @SUBSTRUCTURE 1 KIBD 1 @COMMENT COMMENT 2-METHYL-3-(2-NITROAMIDINO)-1,1-TETRAMETHYLENEISOTHIOUREA @MOLECULE KIBFAC 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 7.3873 0.1366 1.4653 N.2 1 KIBF -0.6480 2 N2 8.2023 1.1301 1.8023 N.2 1 KIBF 1.4260 3 N3 7.9404 2.4351 1.7189 N.2 1 KIBF -0.6480 4 C1 6.7363 2.7645 1.2432 C.2 1 KIBF 0.1665 5 C2 5.8156 1.8119 0.8676 C.2 1 KIBF -0.1500 6 C3 6.1799 0.4859 1.0019 C.2 1 KIBF 0.3100 7 C4 6.4144 4.2235 1.1224 C.3 1 KIBF 0.1435 8 C5 5.2862 -0.6340 0.6357 C.2 1 KIBF 0.0000 9 C6 3.8850 -0.5413 0.7383 C.2 1 KIBF -0.1500 10 C7 3.0558 -1.6106 0.3815 C.2 1 KIBF -0.1500 11 C8 3.6094 -2.7998 -0.0823 C.2 1 KIBF -0.1500 12 C9 4.9909 -2.9234 -0.1840 C.2 1 KIBF -0.1500 13 C10 5.8173 -1.8538 0.1736 C.2 1 KIBF -0.1500 14 O1 9.3359 0.8091 2.2356 O.3 1 KIBF -0.7500 15 H1 4.8517 2.1041 0.4668 H 1 KIBF 0.1500 16 H2 5.5366 4.4688 1.7282 H 1 KIBF 0.0000 17 H3 6.2142 4.4813 0.0777 H 1 KIBF 0.0000 18 H4 7.2510 4.8379 1.4708 H 1 KIBF 0.0000 19 H5 3.4114 0.3606 1.1189 H 1 KIBF 0.1500 20 H6 1.9766 -1.5158 0.4739 H 1 KIBF 0.1500 21 H7 2.9663 -3.6321 -0.3563 H 1 KIBF 0.1500 22 H8 5.4314 -3.8525 -0.5373 H 1 KIBF 0.1500 23 H9 6.8962 -1.9813 0.0878 H 1 KIBF 0.1500 @BOND 1 1 6 1 2 1 2 2 3 2 14 1 4 2 3 1 5 3 4 2 6 4 7 1 7 4 5 1 8 5 15 1 9 5 6 2 10 6 8 1 11 7 18 1 12 7 17 1 13 7 16 1 14 8 13 1 15 8 9 2 16 9 19 1 17 9 10 1 18 10 20 1 19 10 11 2 20 11 21 1 21 11 12 1 22 12 22 1 23 12 13 2 24 13 23 1 @SUBSTRUCTURE 1 KIBF 1 @COMMENT COMMENT 4-METHYL-6-PHENYL-1,2,3-TRIAZINE 2-OXIDE @MOLECULE KICCUU 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 4.8446 1.7403 -0.2876 P 1 UNCH 0.4510 2 F1 4.7247 0.6023 0.7937 F 1 UNCH -0.1750 3 F2 4.9762 2.9104 0.7580 F 1 UNCH -0.1750 4 O1 3.2903 1.9102 -0.7215 O.3 1 UNCH -0.3810 5 C1 2.3116 1.9383 0.3179 C.3 1 UNCH 0.2800 6 H1 2.3275 1.0020 0.8909 H 1 UNCH 0.0000 7 H2 2.5218 2.7741 0.9974 H 1 UNCH 0.0000 8 C2 0.9369 2.1601 -0.3030 C.3 1 UNCH 0.2000 9 H3 0.9745 2.9885 -1.0192 H 1 UNCH 0.0000 10 H4 0.2234 2.4285 0.4840 H 1 UNCH 0.0000 11 C3 0.4630 0.9481 -0.9829 C.1 1 UNCH 0.3571 12 N1 0.0707 -0.0091 -1.5088 N.1 1 UNCH -0.5571 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 8 9 1 9 8 10 1 10 8 11 1 11 11 12 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5,5-DIFLUORO-4-OXA-5-PHOSPHAPENTANENITRILE (AT 173 DEG.K) @MOLECULE KICGAE 22 25 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8968 -1.0362 6.0103 C.3 1 UNCH 0.0000 2 C2 -0.1341 -1.5085 4.9239 C.3 1 UNCH 0.0000 3 C3 0.6566 -1.9524 3.6995 C.3 1 UNCH 0.0000 4 C4 1.7133 -0.8387 3.7897 C.3 1 UNCH 0.0000 5 C5 0.8131 0.4517 3.7421 C.3 1 UNCH 0.4282 6 C6 1.3459 1.6140 4.5412 C.2 1 UNCH 0.0018 7 C7 0.9701 1.5624 5.8294 C.2 1 UNCH 0.0240 8 C8 0.1110 0.3447 6.0632 C.3 1 UNCH 0.4060 9 C9 -0.4077 -0.0153 4.6275 C.3 1 UNCH 0.2900 10 C10 2.2295 -1.0175 5.2389 C.3 1 UNCH 0.2900 11 CL1 0.3788 0.8624 2.0736 CL 1 UNCH -0.2900 12 CL2 2.4580 2.7182 3.8651 CL 1 UNCH -0.1400 13 CL3 1.5166 2.6184 7.0589 CL 1 UNCH -0.1400 14 CL4 -1.0824 0.4960 7.3865 CL 1 UNCH -0.2900 15 CL5 -2.0381 0.4674 4.1353 CL 1 UNCH -0.2900 16 CL6 3.1323 -2.5321 5.4797 CL 1 UNCH -0.2900 17 H1 0.9083 -1.5941 6.9516 H 1 UNCH 0.0000 18 H2 -0.9746 -2.1090 5.2767 H 1 UNCH 0.0000 19 H3 1.0573 -2.9637 3.8061 H 1 UNCH 0.0000 20 H4 0.0605 -1.9223 2.7818 H 1 UNCH 0.0000 21 H5 2.4987 -0.8775 3.0307 H 1 UNCH 0.0000 22 H6 2.9033 -0.2227 5.5671 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 8 1 3 1 10 1 4 1 17 1 5 2 3 1 6 2 9 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 10 1 13 4 21 1 14 5 6 1 15 5 9 1 16 5 11 1 17 6 7 2 18 6 12 1 19 7 8 1 20 7 13 1 21 8 9 1 22 8 14 1 23 9 15 1 24 10 16 1 25 10 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3A,4,5,5A,5B,EXO-6-HEXACHLORO-1A,2,3,3A,5A,5B-HEXAHYDRO-1,3 @MOLECULE KICLAJ 24 25 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -1.7570 0.7222 11.5972 P 1 KICJ 1.2786 2 O1 -1.2372 -0.1061 12.7383 O.2 1 KICJ -0.7000 3 O2 -2.1962 -0.2227 10.3515 O.3 1 KICJ -0.5512 4 O3 -3.2002 2.4622 9.9951 O.3 1 KICJ -0.6800 5 O4 -0.5740 1.5967 10.9179 O.3 1 KICJ -0.5512 6 O5 0.0292 0.1987 8.4881 O.3 1 KICJ -0.5600 7 O6 -1.5905 0.2488 6.7728 O.3 1 KICJ -0.5600 8 C1 -1.2923 -0.1885 8.1017 C.3 1 KICJ 0.5600 9 C2 -2.3610 0.3739 9.0624 C.3 1 KICJ 0.2800 10 C3 -2.2177 1.8959 9.1167 C.3 1 KICJ 0.2800 11 C4 -0.8125 2.1960 9.6425 C.3 1 KICJ 0.2800 12 C5 0.2051 1.6092 8.6619 C.3 1 KICJ 0.2800 13 C6 -0.8190 -0.4532 5.8042 C.3 1 KICJ 0.2800 14 H1 -1.3300 -1.2840 8.1444 H 1 KICJ 0.0000 15 H2 -3.3665 0.1151 8.7128 H 1 KICJ 0.0000 16 H3 -2.3615 2.3526 8.1308 H 1 KICJ 0.0000 17 H4 -4.0658 2.3928 9.5499 H 1 KICJ 0.4000 18 H5 -2.8270 1.6273 11.7459 H 1 KICJ -0.0362 19 H6 -0.6660 3.2745 9.7591 H 1 KICJ 0.0000 20 H7 0.1445 2.1011 7.6846 H 1 KICJ 0.0000 21 H8 1.2206 1.7515 9.0461 H 1 KICJ 0.0000 22 H9 -1.1023 -0.0877 4.8134 H 1 KICJ 0.0000 23 H10 0.2496 -0.2682 5.9477 H 1 KICJ 0.0000 24 H11 -1.0276 -1.5264 5.8503 H 1 KICJ 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 5 1 4 1 18 1 5 3 9 1 6 4 10 1 7 4 17 1 8 5 11 1 9 6 8 1 10 6 12 1 11 7 8 1 12 7 13 1 13 8 9 1 14 8 14 1 15 9 10 1 16 9 15 1 17 10 11 1 18 10 16 1 19 11 12 1 20 11 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 @SUBSTRUCTURE 1 KICJ 1 @COMMENT COMMENT BETA-D-RIBOPYRANOSYL 2,3,4-BICYCLOPHOSPHITE @MOLECULE KIGKIU 15 16 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 3.5448 4.0353 1.8143 S.3 1 UNCH -0.1955 2 P1 3.9559 6.1167 1.9741 P 1 UNCH 0.4272 3 CL1 2.5868 6.6329 3.4794 CL 1 UNCH -0.2112 4 N1 3.1211 6.4695 0.5895 N.3 1 UNCH -0.6220 5 C1 2.2867 5.5101 -0.0111 C.2 1 UNCH 0.1000 6 C2 1.4639 5.7764 -1.1014 C.2 1 UNCH -0.1500 7 C3 0.7214 4.7376 -1.6695 C.2 1 UNCH -0.1500 8 C4 0.8207 3.4380 -1.1617 C.2 1 UNCH -0.1500 9 C5 1.6700 3.1669 -0.0877 C.2 1 UNCH -0.1500 10 C6 2.4033 4.2074 0.4723 C.2 1 UNCH 0.1015 11 H1 2.7712 7.4148 0.4716 H 1 UNCH 0.4000 12 H2 1.3934 6.7776 -1.5147 H 1 UNCH 0.1500 13 H3 0.0681 4.9386 -2.5154 H 1 UNCH 0.1500 14 H4 0.2416 2.6345 -1.6107 H 1 UNCH 0.1500 15 H5 1.7578 2.1560 0.2986 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 11 1 7 5 6 2 8 5 10 1 9 6 7 1 10 6 12 1 11 7 8 2 12 7 13 1 13 8 9 1 14 8 14 1 15 9 10 2 16 9 15 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-CHLORO-1,3,2-BENZATHIAPHOSPHOLE @MOLECULE KIKVUV 24 25 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2020 3.6553 7.2592 C.2 1 UNCH -0.0280 2 C2 0.9950 4.2999 7.4576 C.2 1 UNCH 0.1900 3 C3 0.6237 5.2700 6.5406 C.2 1 UNCH 0.5000 4 N1 1.3709 5.6175 5.4667 N.2 1 UNCH -0.6200 5 C4 2.5451 4.9619 5.3125 C.2 1 UNCH 0.5000 6 C5 2.9990 3.9785 6.1766 C.2 1 UNCH 0.1900 7 N2 2.6199 2.6363 8.1686 N.2 1 UNCH 0.6610 8 O1 2.3005 1.4133 7.9759 O.3 1 UNCH -0.6330 9 F1 0.2206 3.9962 8.5064 F 1 UNCH -0.1900 10 F2 -0.5415 5.9097 6.7115 F 1 UNCH -0.1900 11 F3 3.3000 5.2937 4.2560 F 1 UNCH -0.1900 12 F4 4.1714 3.3626 5.9811 F 1 UNCH -0.1900 13 N2B 3.3374 3.0167 9.1957 N.2 1 UNCH 0.6610 14 C1B 3.7553 1.9977 10.1051 C.2 1 UNCH -0.0280 15 O1B 3.6567 4.2397 9.3884 O.3 1 UNCH -0.6330 16 C2B 4.9622 1.3531 9.9067 C.2 1 UNCH 0.1900 17 C5B 2.9582 1.6745 11.1877 C.2 1 UNCH 0.1900 18 C3B 5.3335 0.3830 10.8237 C.2 1 UNCH 0.5000 19 F1B 5.7367 1.6568 8.8579 F 1 UNCH -0.1900 20 C4B 3.4122 0.6911 12.0518 C.2 1 UNCH 0.5000 21 F4B 1.7859 2.2904 11.3832 F 1 UNCH -0.1900 22 N1B 4.5863 0.0355 11.8976 N.2 1 UNCH -0.6200 23 F2B 6.4987 -0.2567 10.6528 F 1 UNCH -0.1900 24 F3B 2.6572 0.3593 13.1083 F 1 UNCH -0.1900 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 9 1 5 2 3 1 6 3 10 1 7 3 4 2 8 4 5 1 9 5 11 1 10 5 6 2 11 6 12 1 12 7 13 2 13 7 8 1 14 13 15 1 15 13 14 1 16 14 17 1 17 14 16 2 18 16 19 1 19 16 18 1 20 17 21 1 21 17 20 2 22 18 23 1 23 18 22 2 24 20 24 1 25 20 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (E)-1,2-BIS(2,3,5,6-TETRAFLUORO-4-PYRIDYL)DIAZENE 1,2-DIOXI @MOLECULE KIMLEX01 5 4 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.5128 1.5204 0.6219 C.3 1 KIML 0.9474 2 O1 2.5782 2.2614 0.7558 O.3 1 KIML -0.9274 3 F1 0.3787 2.2491 0.7584 F 1 KIML -0.3400 4 F2 1.4719 0.5342 1.5501 F 1 KIML -0.3400 5 F3 1.4671 0.9289 -0.5963 F 1 KIML -0.3400 @BOND 1 1 5 1 2 1 4 1 3 1 3 1 4 1 2 1 @SUBSTRUCTURE 1 KIML 1 @COMMENT COMMENT CESIUM TRIFLUORORTHOCARBONATE (AT -100 DEG.C, MONOCLINIC FO @MOLECULE KINKUN 31 31 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 3.5563 3.0245 8.0957 O.3 1 UNCH -0.2590 2 N1 4.9063 3.0098 7.6953 N.3 1 UNCH -0.4901 3 C1 5.7405 3.8594 8.5633 C.3 1 UNCH 0.5073 4 C2 5.4473 3.5325 10.0027 C.2 1 UNCH -0.2882 5 C3 4.3998 2.7678 10.3523 C.2 1 UNCH -0.2882 6 C4 3.4439 2.2585 9.3095 C.3 1 UNCH 0.4182 7 C5 5.1967 2.7953 6.3545 C.2 1 UNCH -0.0500 8 C6 4.5460 2.1750 5.3485 C.2 1 UNCH 0.1660 9 C7 5.2031 2.0992 4.0782 C.1 1 UNCH 0.4921 10 N2 5.7504 2.0601 3.0545 N.1 1 UNCH -0.5571 11 S1 3.0230 1.3508 5.5587 S.3 1 UNCH -0.3310 12 C8 1.7965 2.4739 4.7579 C.3 1 UNCH 0.2300 13 C9 1.9320 2.4294 3.2305 C.3 1 UNCH 0.0000 14 C10 1.9122 3.9183 5.2610 C.3 1 UNCH 0.0000 15 C11 0.4109 1.9264 5.1449 C.3 1 UNCH 0.0000 16 H1 5.5408 4.9184 8.3670 H 1 UNCH 0.0000 17 H2 6.8009 3.6623 8.3690 H 1 UNCH 0.0000 18 H3 6.1278 3.9134 10.7566 H 1 UNCH 0.1500 19 H4 4.2185 2.5045 11.3883 H 1 UNCH 0.1500 20 H5 2.4164 2.3773 9.6667 H 1 UNCH 0.0000 21 H6 3.6151 1.1970 9.0995 H 1 UNCH 0.0000 22 H7 6.1779 3.2139 6.1276 H 1 UNCH 0.1500 23 H8 1.9055 1.4026 2.8479 H 1 UNCH 0.0000 24 H9 1.1068 2.9726 2.7541 H 1 UNCH 0.0000 25 H10 2.8548 2.9031 2.8836 H 1 UNCH 0.0000 26 H11 1.1289 4.5441 4.8162 H 1 UNCH 0.0000 27 H12 2.8694 4.3764 4.9917 H 1 UNCH 0.0000 28 H13 1.7909 3.9817 6.3474 H 1 UNCH 0.0000 29 H14 0.2583 1.9356 6.2310 H 1 UNCH 0.0000 30 H15 0.2629 0.9000 4.7881 H 1 UNCH 0.0000 31 H16 -0.3861 2.5373 4.7038 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 16 1 7 3 17 1 8 4 5 2 9 4 18 1 10 5 6 1 11 5 19 1 12 6 20 1 13 6 21 1 14 7 8 2 15 7 22 1 16 8 9 1 17 8 11 1 18 9 10 3 19 11 12 1 20 12 13 1 21 12 14 1 22 12 15 1 23 13 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 15 31 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-(T-BUTYLTHIO)-3-(3,6-DIHYDRO-2H-1,2-OXAZIN-2-YL)ACRYLONIT @MOLECULE KINTUW 34 33 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.5382 2.0403 1.7063 N.3 1 KINT -0.8100 2 N2 -1.0340 2.4688 2.0117 N.1 1 KINT 0.1043 3 C1 1.8807 3.2373 2.2790 C.3 1 KINT 0.2700 4 C2 0.8455 3.8803 1.3424 C.3 1 KINT 0.0000 5 C3 -0.2597 2.9277 0.8967 C.3 1 KINT 0.2657 6 C4 -1.6726 2.0850 2.9164 C.1 1 KINT -0.3700 7 H1 2.6306 3.9876 2.5630 H 1 KINT 0.0000 8 H2 1.3554 2.9810 3.2049 H 1 KINT 0.0000 9 H3 0.3928 4.7300 1.8692 H 1 KINT 0.0000 10 H4 1.3349 4.2975 0.4561 H 1 KINT 0.0000 11 H5 0.1461 2.0609 0.3663 H 1 KINT 0.0000 12 H6 -0.9322 3.4477 0.2050 H 1 KINT 0.0000 13 C1A 3.1542 1.2316 2.7830 C.3 1 KINT 0.2700 14 C1B 3.5658 2.4450 0.7197 C.3 1 KINT 0.2700 15 C2A 2.1426 0.3943 3.5816 C.3 1 KINT 0.0000 16 H1A 3.7181 1.8754 3.4712 H 1 KINT 0.0000 17 H2A 3.8871 0.5324 2.3670 H 1 KINT 0.0000 18 C2B 3.9713 1.3198 -0.2456 C.3 1 KINT 0.0000 19 H1B 4.4598 2.8256 1.2316 H 1 KINT 0.0000 20 H2B 3.2026 3.2752 0.1051 H 1 KINT 0.0000 21 C3A 1.3120 -0.5546 2.7230 C.3 1 KINT 0.2657 22 H3A 2.6985 -0.1916 4.3247 H 1 KINT 0.0000 23 H4A 1.4680 1.0439 4.1490 H 1 KINT 0.0000 24 C3B 2.8035 0.7263 -1.0275 C.3 1 KINT 0.2657 25 H3B 4.7038 1.7278 -0.9538 H 1 KINT 0.0000 26 H4B 4.4840 0.5162 0.2934 H 1 KINT 0.0000 27 N2A 2.1380 -1.5293 2.0741 N.1 1 KINT 0.1043 28 H5A 0.7397 -0.0131 1.9637 H 1 KINT 0.0000 29 H6A 0.5925 -1.0848 3.3572 H 1 KINT 0.0000 30 N2B 2.1889 1.7073 -1.8721 N.1 1 KINT 0.1043 31 H5B 2.0442 0.3074 -0.3603 H 1 KINT 0.0000 32 H6B 3.1669 -0.0904 -1.6616 H 1 KINT 0.0000 33 C4A 2.8041 -2.3297 1.5363 C.1 1 KINT -0.3700 34 C4B 1.6767 2.5020 -2.5648 C.1 1 KINT -0.3700 @BOND 1 1 14 1 2 1 13 1 3 1 3 1 4 2 6 3 5 2 5 1 6 3 8 1 7 3 7 1 8 3 4 1 9 4 10 1 10 4 9 1 11 4 5 1 12 5 12 1 13 5 11 1 14 13 17 1 15 13 16 1 16 13 15 1 17 14 20 1 18 14 19 1 19 14 18 1 20 15 23 1 21 15 22 1 22 15 21 1 23 18 26 1 24 18 25 1 25 18 24 1 26 21 29 1 27 21 28 1 28 21 27 1 29 24 32 1 30 24 31 1 31 24 30 1 32 27 33 3 33 30 34 3 @SUBSTRUCTURE 1 KINT 1 @COMMENT COMMENT 3,3',3''-NITRILOTRIPROPYLISOCYANIDE (AT -105DEG.C) TALC @MOLECULE KINWEJ 39 43 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.1746 7.6207 2.9594 C.3 1 KINW 0.0000 2 C2 5.5829 7.2140 3.4320 C.3 1 KINW 0.1080 3 C3 6.5434 6.4513 2.5761 C.2 1 KINW -0.1080 4 C4 6.8847 5.1976 2.1271 C.2 1 KINW -0.1500 5 C5 8.0150 5.0955 1.3123 C.2 1 KINW -0.1500 6 C6 8.7757 6.2365 0.9907 C.2 1 KINW -0.1500 7 C7 8.4177 7.4941 1.4820 C.2 1 KINW -0.1500 8 C8 7.2907 7.5664 2.2666 C.2 1 KINW -0.1080 9 C9 6.4400 8.4861 3.0866 C.3 1 KINW 0.1080 10 C10 5.3934 9.4402 2.4760 C.3 1 KINW 0.0000 11 C11 4.8346 9.0088 1.1042 C.3 1 KINW 0.0610 12 C12 5.8260 8.8683 -0.0185 C.2 1 KINW 0.5690 13 O1 6.6452 9.7498 -0.2751 O.2 1 KINW -0.5700 14 N1 5.7160 7.7460 -0.7988 N.3 1 KINW -0.3680 15 N2 5.0248 6.6086 -0.5012 N.2 1 KINW -0.5120 16 C13 4.2728 6.6012 0.5511 C.2 1 KINW 0.5390 17 C14 3.9996 7.7754 1.4344 C.3 1 KINW 0.0610 18 C15 4.1826 9.1083 3.3735 C.3 1 KINW 0.0000 19 O2 3.5669 5.5095 0.9439 O.3 1 KINW -0.4300 20 C16 3.7137 4.3323 0.1350 C.3 1 KINW 0.2800 21 C17 2.9289 3.2127 0.7901 C.3 1 KINW 0.0000 22 H1 3.3850 7.0288 3.4294 H 1 KINW 0.0000 23 H2 5.5971 6.9574 4.4999 H 1 KINW 0.0000 24 H3 6.3017 4.3238 2.3931 H 1 KINW 0.1500 25 H4 8.3162 4.1250 0.9257 H 1 KINW 0.1500 26 H5 9.6550 6.1353 0.3592 H 1 KINW 0.1500 27 H6 9.0007 8.3786 1.2498 H 1 KINW 0.1500 28 H7 6.9333 8.9286 3.9624 H 1 KINW 0.0000 29 H8 5.7061 10.4869 2.5092 H 1 KINW 0.0000 30 H9 4.1418 9.7936 0.7632 H 1 KINW 0.0000 31 H10 6.3981 7.6579 -1.5458 H 1 KINW 0.3700 32 H11 2.9446 8.0291 1.2468 H 1 KINW 0.0000 33 H12 4.3854 9.2562 4.4402 H 1 KINW 0.0000 34 H13 3.2700 9.6462 3.0953 H 1 KINW 0.0000 35 H14 3.3164 4.5263 -0.8673 H 1 KINW 0.0000 36 H15 4.7699 4.0500 0.0681 H 1 KINW 0.0000 37 H16 3.0054 2.2901 0.2080 H 1 KINW 0.0000 38 H17 1.8726 3.4856 0.8839 H 1 KINW 0.0000 39 H18 3.3003 3.0240 1.8029 H 1 KINW 0.0000 @BOND 1 1 22 1 2 1 18 1 3 1 17 1 4 1 2 1 5 2 23 1 6 2 9 1 7 2 3 1 8 3 8 1 9 3 4 2 10 4 24 1 11 4 5 1 12 5 25 1 13 5 6 2 14 6 26 1 15 6 7 1 16 7 27 1 17 7 8 2 18 8 9 1 19 9 28 1 20 9 10 1 21 10 29 1 22 10 18 1 23 10 11 1 24 11 30 1 25 11 17 1 26 11 12 1 27 12 14 am 28 12 13 2 29 14 31 1 30 14 15 1 31 15 16 2 32 16 19 1 33 16 17 1 34 17 32 1 35 18 34 1 36 18 33 1 37 19 20 1 38 20 36 1 39 20 35 1 40 20 21 1 41 21 39 1 42 21 38 1 43 21 37 1 @SUBSTRUCTURE 1 KINW 1 @COMMENT COMMENT 3-ETHOXY-BENZO(J)-4,5-DIAZATETRACYCLO(6.4.1.0.0-9,12-)TRIDE @MOLECULE KINWIN 19 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7839 -1.2623 9.1457 C.2 1 UNCH 0.6590 2 O1 -0.8078 -1.5805 10.3271 O.2 1 UNCH -0.5700 3 O2 -0.9291 -2.1834 8.1789 O.3 1 UNCH -0.6500 4 C2 -0.5315 0.1607 8.6419 C.3 1 UNCH 0.5640 5 N1 -0.3882 1.0745 9.8219 N.3 1 UNCH -0.8530 6 C3 -1.6583 0.6265 7.7046 C.3 1 UNCH 0.0000 7 C4 -1.3185 1.8874 6.9138 C.3 1 UNCH 0.2340 8 F1 -0.0995 1.6973 6.3274 F 1 UNCH -0.3400 9 C5 -1.2493 3.0504 7.9123 C.2 1 UNCH 0.9060 10 O3 -0.1751 3.1034 8.5973 O.2 1 UNCH -0.9000 11 O4 -2.3292 3.6584 8.1199 O.3 1 UNCH -0.9000 12 H1 -1.0589 -3.0433 8.6361 H 1 UNCH 0.5000 13 H2 0.4451 0.1596 8.1460 H 1 UNCH 0.0000 14 H3 -1.2818 1.3307 10.2531 H 1 UNCH 0.4500 15 H4 0.2471 0.7208 10.5394 H 1 UNCH 0.4500 16 H5 -0.0018 2.0019 9.4873 H 1 UNCH 0.4500 17 H6 -2.5909 0.7594 8.2679 H 1 UNCH 0.0000 18 H7 -1.8544 -0.1650 6.9707 H 1 UNCH 0.0000 19 H8 -2.0534 2.0853 6.1280 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 12 1 5 4 5 1 6 4 6 1 7 4 13 1 8 5 14 1 9 5 15 1 10 5 16 1 11 6 7 1 12 6 17 1 13 6 18 1 14 7 8 1 15 7 9 1 16 7 19 1 17 9 10 2 18 9 11 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT D-ERYTHRO-4-FLUOROGLUTAMIC ACID (FOR STEREOISOMER SEE KINWO @MOLECULE KIRCAP 35 37 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 1.4495 1.7184 9.3581 O.3 1 UNCH -0.5200 2 O2 2.6495 3.0245 8.0627 O.2 1 UNCH -0.5200 3 O3 0.9960 -2.9334 8.1345 O.3 1 UNCH -0.5200 4 O4 0.6253 -3.3831 6.0208 O.2 1 UNCH -0.5200 5 O5 0.5766 -3.2101 2.5822 O.3 1 UNCH -0.5200 6 O6 -0.1930 -1.6003 3.8454 O.2 1 UNCH -0.5200 7 O7 3.5068 -3.4110 5.4078 O.3 1 UNCH -0.5200 8 O8 2.8464 -4.3074 3.5274 O.2 1 UNCH -0.5200 9 O9 5.9912 -0.1571 5.1949 O.2 1 UNCH -0.5700 10 O10 5.6184 1.9294 4.3146 O.3 1 UNCH -0.4300 11 O11 2.3219 -0.1488 2.6609 O.3 1 UNCH -0.1800 12 O12 4.2876 -1.2912 3.2834 O.3 1 UNCH -0.1800 13 N1 2.0483 1.9691 8.3053 N.2 1 UNCH 0.9070 14 N2 1.0265 -2.6524 6.9317 N.2 1 UNCH 0.9070 15 N3 0.7328 -2.3399 3.4527 N.2 1 UNCH 0.7998 16 N4 2.8593 -3.3728 4.3429 N.2 1 UNCH 0.7998 17 N5 2.8864 -1.4990 2.8458 N.3 1 UNCH -0.4700 18 C1 2.1247 -2.0682 4.0385 C.3 1 UNCH 0.8939 19 C2 2.0684 -1.0649 5.2356 C.2 1 UNCH -0.1435 20 C3 1.5753 -1.3397 6.5424 C.2 1 UNCH 0.1330 21 C4 1.5709 -0.3452 7.5435 C.2 1 UNCH -0.1500 22 C5 2.0458 0.9383 7.2573 C.2 1 UNCH 0.1330 23 C6 2.5182 1.2554 5.9804 C.2 1 UNCH -0.1500 24 C7 2.5296 0.2749 4.9751 C.2 1 UNCH -0.1435 25 C8 3.0770 0.6397 3.5906 C.3 1 UNCH 0.4235 26 C9 4.4734 0.1284 3.3181 C.3 1 UNCH 0.3410 27 C10 5.4514 0.5769 4.3804 C.2 1 UNCH 0.6590 28 C11 6.5332 2.4523 5.2835 C.3 1 UNCH 0.2800 29 H1 1.1943 -0.5714 8.5427 H 1 UNCH 0.1500 30 H2 2.8782 2.2619 5.7626 H 1 UNCH 0.1500 31 H3 2.9416 1.7021 3.3658 H 1 UNCH 0.0000 32 H4 4.8460 0.4272 2.3313 H 1 UNCH 0.0000 33 H5 7.5264 2.0130 5.1487 H 1 UNCH 0.0000 34 H6 6.6069 3.5324 5.1299 H 1 UNCH 0.0000 35 H7 6.1599 2.2696 6.2960 H 1 UNCH 0.0000 @BOND 1 1 13 1 2 2 13 2 3 3 14 1 4 4 14 2 5 5 15 1 6 6 15 2 7 7 16 1 8 8 16 2 9 9 27 2 10 10 27 1 11 10 28 1 12 11 17 1 13 11 25 1 14 12 17 1 15 12 26 1 16 13 22 1 17 14 20 1 18 15 18 1 19 16 18 1 20 17 18 1 21 18 19 1 22 19 20 1 23 19 24 2 24 20 21 2 25 21 22 1 26 21 29 1 27 22 23 2 28 23 24 1 29 23 30 1 30 24 25 1 31 25 26 1 32 25 31 1 33 26 27 1 34 26 32 1 35 28 33 1 36 28 34 1 37 28 35 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT METHYL 1,1,7,9-TETRANITRO-2,5-EPOXY-1,2,4,5-TETRAHYDRO-3,2- @MOLECULE KIRCOD 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 5.0771 4.3358 13.1726 CL 1 UNCH -0.0510 2 N1 5.0096 5.7939 12.1941 N.3 1 UNCH -0.2650 3 C1 3.7493 6.4708 12.4430 C.3 1 UNCH -0.0420 4 C2 3.9975 5.7803 11.1083 C.3 1 UNCH 0.1580 5 C3 4.3713 6.6476 9.9626 C.2 1 UNCH 0.7200 6 O1 3.8068 7.7078 9.7270 O.2 1 UNCH -0.5700 7 O2 5.4004 6.1205 9.2375 O.3 1 UNCH -0.4300 8 C4 5.7996 6.9312 8.1319 C.3 1 UNCH 0.2800 9 C5 3.2504 4.5259 10.8183 C.2 1 UNCH 0.6300 10 O3 2.0602 4.4318 11.0953 O.2 1 UNCH -0.5700 11 N2 3.9839 3.5196 10.2231 N.3 1 UNCH -0.7301 12 C6 3.4204 2.2113 10.0135 C.3 1 UNCH 0.3001 13 H1 3.0205 6.0335 13.1166 H 1 UNCH 0.1000 14 H2 3.7883 7.5533 12.4765 H 1 UNCH 0.1000 15 H3 6.6247 6.4261 7.6222 H 1 UNCH 0.0000 16 H4 6.1528 7.9070 8.4795 H 1 UNCH 0.0000 17 H5 4.9735 7.0465 7.4232 H 1 UNCH 0.0000 18 H6 4.9912 3.6284 10.1797 H 1 UNCH 0.3700 19 H7 4.0260 1.6867 9.2711 H 1 UNCH 0.0000 20 H8 2.3878 2.2929 9.6638 H 1 UNCH 0.0000 21 H9 3.4416 1.6664 10.9610 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 3 4 1 5 3 13 1 6 3 14 1 7 4 5 1 8 4 9 1 9 5 6 2 10 5 7 1 11 7 8 1 12 8 15 1 13 8 16 1 14 8 17 1 15 9 10 2 16 9 11 am 17 11 12 1 18 11 18 1 19 12 19 1 20 12 20 1 21 12 21 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (-)-(1R,2R)-(E)-1-CHLORO-2-METHOXYCARBONYL-2-METHYLCARBAMOY @MOLECULE KITREK 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -0.2756 0.9316 2.7573 N.2 1 KITR -0.1790 2 C1 -0.2132 1.0009 4.0865 C.2 1 KITR 0.5210 3 N2 -0.1779 2.1324 4.8075 N.2 1 KITR -0.5670 4 C2 -0.0722 3.1729 3.9662 C.2 1 KITR 0.1054 5 C3 -0.3088 3.1942 2.5996 C.2 1 KITR 0.2272 6 C4 -0.4751 1.9666 1.9399 C.2 1 KITR 0.4610 7 N3 -0.5448 1.7956 0.5548 N.3 1 KITR -0.9000 8 N4 -0.1566 4.4763 2.1089 N.2 1 KITR -0.5653 9 C5 0.4381 5.1322 3.0872 C.2 1 KITR 0.0365 10 N5 0.6536 4.3180 4.1696 N.3 1 KITR 0.0476 11 C6 1.8346 4.3506 5.0256 C.3 1 KITR 0.2556 12 C7 2.9827 3.4948 4.4355 C.3 1 KITR 0.2800 13 O1 2.6790 2.0950 4.5226 O.3 1 KITR -0.5600 14 C8 3.6523 1.2549 3.8701 C.3 1 KITR 0.2800 15 P1 3.0215 0.6251 2.2597 P 1 KITR 1.1712 16 O2 1.6854 -0.0977 2.3545 O.3 1 KITR -0.9500 17 O3 4.1334 0.0427 1.4420 O.2 1 KITR -0.9500 18 O4 2.6909 2.0078 1.4889 O.3 1 KITR -0.7712 19 H1 0.2447 0.1221 2.3607 H 1 KITR 0.4570 20 H2 -0.0053 0.0710 4.6059 H 1 KITR 0.1500 21 H3 0.0266 1.0217 0.2212 H 1 KITR 0.4000 22 H4 -0.3306 2.6730 0.0789 H 1 KITR 0.4000 23 H5 0.8108 6.1476 3.0311 H 1 KITR 0.1500 24 H6 2.1422 5.3979 5.1129 H 1 KITR 0.0000 25 H7 1.5283 3.9847 6.0114 H 1 KITR 0.0000 26 H8 3.8934 3.6810 5.0156 H 1 KITR 0.0000 27 H9 3.1686 3.7715 3.3919 H 1 KITR 0.0000 28 H10 4.6021 1.7802 3.7238 H 1 KITR 0.0000 29 H11 3.8260 0.3876 4.5133 H 1 KITR 0.0000 30 H12 2.8960 1.8190 0.5514 H 1 KITR 0.5000 @BOND 1 1 19 1 2 1 6 2 3 1 2 am 4 2 20 1 5 2 3 2 6 3 4 1 7 4 10 1 8 4 5 2 9 5 8 1 10 5 6 1 11 6 7 am 12 7 22 1 13 7 21 1 14 8 9 2 15 9 23 1 16 9 10 am 17 10 11 1 18 11 25 1 19 11 24 1 20 11 12 1 21 12 27 1 22 12 26 1 23 12 13 1 24 13 14 1 25 14 29 1 26 14 28 1 27 14 15 1 28 15 18 1 29 15 17 2 30 15 16 1 31 18 30 1 @SUBSTRUCTURE 1 KITR 1 @COMMENT COMMENT 9-(2'-PHOSPHONOMETHOXYETHYL)ADENINE (IN VIVO ANTIRETROVIRUS @MOLECULE KIYGAA 20 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.0529 3.8871 1.9794 C.3 1 UNCH 0.2300 2 C2 0.7806 3.1732 1.6032 C.3 1 UNCH 1.0200 3 F1 0.9733 2.3128 0.5790 F 1 UNCH -0.3400 4 F2 0.3255 2.4251 2.6395 F 1 UNCH -0.3400 5 F3 -0.2141 4.0128 1.2512 F 1 UNCH -0.3400 6 C3 2.4806 4.6630 0.7647 C.3 1 UNCH 1.0200 7 F4 2.6660 3.8601 -0.3053 F 1 UNCH -0.3400 8 F5 3.6648 5.2804 0.9825 F 1 UNCH -0.3400 9 F6 1.5920 5.6153 0.4151 F 1 UNCH -0.3400 10 S1 1.7748 4.9509 3.4785 S.3 1 UNCH -0.2300 11 S2 3.6720 5.2692 4.2219 S.3 1 UNCH -0.1410 12 C4 4.1298 6.7905 3.5357 C.2 1 UNCH 0.5910 13 N1 3.3560 7.6914 3.0380 N.2 1 UNCH -0.8500 14 C5 5.6018 6.9604 3.7529 C.2 1 UNCH 0.4400 15 N2 5.9804 7.7548 4.8049 N.3 1 UNCH -0.8000 16 S3 6.6844 6.2831 2.6921 S.2 1 UNCH -0.3800 17 H1 2.8092 3.1379 2.2362 H 1 UNCH 0.0000 18 H2 2.3943 7.3338 3.0640 H 1 UNCH 0.4000 19 H3 6.9541 8.0238 4.8846 H 1 UNCH 0.3700 20 H4 5.2971 8.3207 5.2963 H 1 UNCH 0.3700 @BOND 1 1 2 1 2 1 6 1 3 1 10 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 5 1 8 6 7 1 9 6 8 1 10 6 9 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 18 1 16 14 15 1 17 14 16 2 18 15 19 1 19 15 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 6,6,6-TRIFLUORO-5-TRIFLUOROMETHYL-2-IMINO-1-THIO-3,4-DITHIA @MOLECULE KOBXOO 14 14 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -1.4692 0.4342 5.0406 O.2 1 KOBX -0.5700 2 O2 0.1941 2.5331 3.8066 O.3 1 KOBX -0.5200 3 O3 1.8965 3.0073 5.1035 O.2 1 KOBX -0.5200 4 N1 -1.5069 0.9922 7.2971 N.3 1 KOBX -0.4100 5 N2 -0.5693 1.6236 8.1329 N.3 1 KOBX -0.5200 6 N3 1.2133 3.2062 7.8540 N.3 1 KOBX -0.9000 7 N4 0.7569 2.5529 4.9070 N.2 1 KOBX 0.8356 8 C1 0.3034 2.3359 7.3118 C.2 1 KOBX 0.2000 9 C2 0.0528 2.0381 6.0225 C.2 1 KOBX 0.2188 10 C3 -1.0516 1.0812 5.9813 C.2 1 KOBX 0.6156 11 H1 -1.9710 0.1414 7.6019 H 1 KOBX 0.3700 12 H2 -0.9813 2.2420 8.8381 H 1 KOBX 0.4000 13 H3 1.6028 2.8569 8.7274 H 1 KOBX 0.4000 14 H4 1.9579 3.4620 7.1962 H 1 KOBX 0.4000 @BOND 1 1 10 2 2 2 7 1 3 3 7 2 4 4 11 1 5 4 10 am 6 4 5 1 7 5 12 1 8 5 8 1 9 6 14 1 10 6 13 1 11 6 8 1 12 7 9 1 13 8 9 2 14 9 10 1 @SUBSTRUCTURE 1 KOBX 1 @COMMENT COMMENT 3-AMINO-4-NITRO-1,2-DIHYDRO-5-PYRAZOLONE @MOLECULE KOBYOP 14 15 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 4.7352 -0.1370 1.4817 N.3 1 UNCH 0.2996 2 N2 4.2983 0.7634 2.3833 N.2 1 UNCH -0.7068 3 C1 3.6547 -0.0350 3.2419 C.2 1 UNCH 0.4390 4 N3 3.6593 -1.3677 2.9398 N.2 1 UNCH -0.5653 5 C2 4.3500 -1.3989 1.8222 C.2 1 UNCH 0.0365 6 N4 2.2425 1.8374 5.9269 N.2 1 UNCH -0.3381 7 N5 1.8599 0.5574 6.2593 N.2 1 UNCH -0.3381 8 C3 2.3265 -0.2479 5.3309 C.2 1 UNCH 0.0365 9 N6 3.0113 0.4674 4.3877 N.3 1 UNCH 0.3802 10 C4 2.9287 1.7665 4.8077 C.2 1 UNCH 0.0365 11 H1 5.2756 0.1751 0.6816 H 1 UNCH 0.2700 12 H2 4.5955 -2.2724 1.2343 H 1 UNCH 0.1500 13 H3 2.2057 -1.3207 5.2881 H 1 UNCH 0.1500 14 H4 3.3748 2.5923 4.2728 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 5 am 3 1 11 1 4 2 3 2 5 3 4 am 6 3 9 am 7 4 5 2 8 5 12 1 9 6 7 1 10 6 10 2 11 7 8 2 12 8 9 am 13 8 13 1 14 9 10 am 15 10 14 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3,4'-BI(1,2,4-TRIAZOLYL) @MOLECULE KOBZEG 39 42 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 0.7671 8.8067 7.6481 CL 1 UNCH -0.1400 2 CL2 1.5934 6.7698 5.2934 CL 1 UNCH -0.1400 3 C1 1.1963 7.1536 7.9387 C.2 1 UNCH 0.1544 4 C2 1.5407 6.3126 6.9628 C.2 1 UNCH 0.1544 5 C3 1.9045 4.9121 7.2662 C.2 1 UNCH 0.5412 6 O1 2.3270 4.1487 6.3977 O.2 1 UNCH -0.5700 7 C4 1.7290 4.3945 8.6739 C.2 1 UNCH 0.1144 8 C5 1.4021 5.2718 9.6413 C.2 1 UNCH 0.0794 9 C6 1.1700 6.7098 9.3523 C.2 1 UNCH 0.5412 10 O2 0.9515 7.5050 10.2614 O.2 1 UNCH -0.5700 11 N1 1.9715 3.0184 8.7545 N.3 1 UNCH -0.6600 12 C7 1.2717 4.8904 11.0064 C.1 1 UNCH 0.4921 13 N2 1.1471 4.5663 12.1137 N.1 1 UNCH -0.5571 14 N3 1.2495 2.1624 9.5948 N.3 1 UNCH 0.4632 15 N4 0.7680 0.7412 11.2034 N.2 1 UNCH -0.3381 16 N5 -0.3280 0.8554 10.3993 N.2 1 UNCH -0.3381 17 C8 1.7288 1.5168 10.7281 C.2 1 UNCH 0.1335 18 C9 3.0588 1.6660 11.3257 C.2 1 UNCH 0.3630 19 N6 3.9616 2.4263 10.6580 N.2 1 UNCH -0.6200 20 C10 5.1889 2.5609 11.2089 C.2 1 UNCH 0.1600 21 C11 5.5690 1.9741 12.4032 C.2 1 UNCH -0.1500 22 C12 4.6350 1.1993 13.0774 C.2 1 UNCH -0.1500 23 C13 3.3629 1.0405 12.5334 C.2 1 UNCH -0.1500 24 C14 -0.0498 1.6973 9.4188 C.2 1 UNCH 0.1335 25 C15 -0.9758 2.0431 8.3373 C.2 1 UNCH 0.3630 26 N7 -0.5323 2.9062 7.3901 N.2 1 UNCH -0.6200 27 C16 -1.3688 3.1871 6.3633 C.2 1 UNCH 0.1600 28 C17 -2.6480 2.6733 6.2470 C.2 1 UNCH -0.1500 29 C18 -3.0977 1.8092 7.2360 C.2 1 UNCH -0.1500 30 C19 -2.2515 1.4845 8.2936 C.2 1 UNCH -0.1500 31 H1 5.8849 3.1747 10.6442 H 1 UNCH 0.1500 32 H2 6.5677 2.1184 12.7999 H 1 UNCH 0.1500 33 H3 4.8893 0.7236 14.0203 H 1 UNCH 0.1500 34 H4 2.6186 0.4419 13.0510 H 1 UNCH 0.1500 35 H5 -0.9682 3.8555 5.6053 H 1 UNCH 0.1500 36 H6 -3.2775 2.9341 5.4030 H 1 UNCH 0.1500 37 H7 -4.0949 1.3804 7.1826 H 1 UNCH 0.1500 38 H8 -2.5850 0.7979 9.0673 H 1 UNCH 0.1500 39 H12 2.0555 2.6089 7.8162 H 1 UNCH 0.4000 @BOND 1 1 3 1 2 2 4 1 3 3 4 2 4 3 9 1 5 4 5 1 6 5 6 2 7 5 7 1 8 7 8 2 9 7 11 1 10 8 9 1 11 8 12 1 12 9 10 2 13 11 14 1 14 11 39 1 15 12 13 3 16 14 17 am 17 14 24 am 18 15 16 1 19 15 17 2 20 16 24 2 21 17 18 1 22 18 19 2 23 18 23 1 24 19 20 1 25 20 21 2 26 20 31 1 27 21 22 1 28 21 32 1 29 22 23 2 30 22 33 1 31 23 34 1 32 24 25 1 33 25 26 2 34 25 30 1 35 26 27 1 36 27 28 2 37 27 35 1 38 28 29 1 39 28 36 1 40 29 30 2 41 29 37 1 42 30 38 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-((3,5-BIS(2-PYRIDYL)-1,2,4-TRIAZOL-4-YL)AMINO)-5,6-DICHLO @MOLECULE KOCWUU 20 21 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.1700 -1.2244 9.3138 S.3 1 KOCW -0.0800 2 C1 5.1364 -0.3412 8.2198 C.2 1 KOCW -0.0360 3 C2 6.1609 0.3364 8.8506 C.2 1 KOCW 0.0190 4 C3 6.0821 0.1883 10.2730 C.2 1 KOCW -0.1500 5 C4 5.0369 -0.6226 10.6587 C.2 1 KOCW -0.1100 6 N1 4.8235 -0.4134 6.8500 N.3 1 KOCW 0.3792 7 C5 4.9374 0.5837 5.8794 C.2 1 KOCW -0.2366 8 C6 4.7652 -0.0045 4.6350 C.2 1 KOCW -0.1500 9 C7 4.3836 -1.3427 4.8362 C.2 1 KOCW -0.1500 10 C8 4.3673 -1.5516 6.1943 C.2 1 KOCW -0.3016 11 C9 7.2347 1.0238 8.1937 C.1 1 KOCW 0.5381 12 N2 8.1187 1.5419 7.6477 N.1 1 KOCW -0.5571 13 O1 4.9228 2.5622 7.1939 O.2 1 KOCW -0.5700 14 C10 5.1048 1.9998 6.1181 C.2 1 KOCW 0.5950 15 H1 6.7733 0.6367 10.9780 H 1 KOCW 0.1500 16 H2 4.7536 -0.9079 11.6632 H 1 KOCW 0.1500 17 H3 5.3790 2.5966 5.2304 H 1 KOCW 0.0600 18 H4 4.8259 0.5060 3.6810 H 1 KOCW 0.1500 19 H5 4.1272 -2.0739 4.0796 H 1 KOCW 0.1500 20 H6 4.1402 -2.4543 6.7461 H 1 KOCW 0.1500 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 6 1 5 3 4 1 6 3 11 1 7 4 5 2 8 4 15 1 9 5 16 1 10 6 7 1 11 6 10 1 12 7 8 2 13 7 14 1 14 8 9 1 15 8 18 1 16 9 10 2 17 9 19 1 18 10 20 1 19 11 12 3 20 13 14 2 21 14 17 1 @SUBSTRUCTURE 1 KOCW 1 @COMMENT COMMENT 2-(2-FORMYL-1-PYRROLYL)-3-THIOPHENECARBONITRILE @MOLECULE KODFUE 31 31 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 4.4560 3.3287 0.9413 N.3 1 KOCW -0.6602 2 C1 3.0797 3.7859 0.7107 C.3 1 KOCW 0.3001 3 C2 3.0890 4.2574 -0.7480 C.3 1 KOCW 0.0000 4 C3 4.5128 4.7650 -0.9405 C.3 1 KOCW 0.0000 5 C4 5.3493 3.7647 -0.1387 C.3 1 KOCW 0.3001 6 C5 2.6826 4.9283 1.6463 C.3 1 KOCW 0.0000 7 C6 5.8009 2.5935 -1.0146 C.3 1 KOCW 0.0000 8 C7 4.9557 2.5873 1.9993 C.2 1 KOCW 0.5690 9 O1 6.1611 2.3292 2.0766 O.2 1 KOCW -0.5700 10 C8 3.9769 2.0551 3.0522 C.3 1 KOCW 0.2510 11 C9 4.1342 0.5311 3.1668 C.3 1 KOCW 0.0000 12 C10 2.9783 -0.1359 3.9021 C.3 1 KOCW 0.0000 13 I1 4.4781 3.0398 4.9166 I 1 KOCW -0.1900 14 H1 2.3846 2.9490 0.8318 H 1 KOCW 0.0000 15 H2 2.3356 5.0195 -0.9683 H 1 KOCW 0.0000 16 H3 2.9083 3.4060 -1.4155 H 1 KOCW 0.0000 17 H4 4.6098 5.7666 -0.5045 H 1 KOCW 0.0000 18 H5 4.7986 4.8312 -1.9945 H 1 KOCW 0.0000 19 H6 6.2312 4.2527 0.2921 H 1 KOCW 0.0000 20 H7 2.6255 4.5963 2.6850 H 1 KOCW 0.0000 21 H8 3.4022 5.7531 1.6091 H 1 KOCW 0.0000 22 H9 1.6972 5.3226 1.3765 H 1 KOCW 0.0000 23 H10 6.4080 1.8813 -0.4474 H 1 KOCW 0.0000 24 H11 4.9478 2.0398 -1.4212 H 1 KOCW 0.0000 25 H12 6.4074 2.9510 -1.8533 H 1 KOCW 0.0000 26 H13 2.9429 2.2903 2.7976 H 1 KOCW 0.0000 27 H14 5.0787 0.2642 3.6568 H 1 KOCW 0.0000 28 H15 4.1803 0.0994 2.1583 H 1 KOCW 0.0000 29 H16 3.1107 -1.2227 3.8996 H 1 KOCW 0.0000 30 H17 2.9178 0.1889 4.9445 H 1 KOCW 0.0000 31 H18 2.0236 0.0874 3.4152 H 1 KOCW 0.0000 @BOND 1 1 2 1 2 1 5 1 3 1 8 am 4 2 3 1 5 2 6 1 6 2 14 1 7 3 4 1 8 3 15 1 9 3 16 1 10 4 5 1 11 4 17 1 12 4 18 1 13 5 7 1 14 5 19 1 15 6 20 1 16 6 21 1 17 6 22 1 18 7 23 1 19 7 24 1 20 7 25 1 21 8 9 2 22 8 10 1 23 10 11 1 24 10 13 1 25 10 26 1 26 11 12 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 12 31 1 @SUBSTRUCTURE 1 KOCW 1 @COMMENT COMMENT (2RS,5RS,2'SR)-TRANS-2,5-DIMETHYL-1-(1'-OXO-2'-IODOBUTYL)PY @MOLECULE KOFKIZ 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 8.9814 4.6849 8.3094 C.3 1 KOFK 0.5400 2 C2 10.0393 6.7639 7.6011 C.3 1 KOFK 0.5400 3 C3 11.0539 5.2045 6.0074 C.3 1 KOFK 0.2700 4 C4 10.9248 3.9512 6.8933 C.3 1 KOFK 0.2700 5 N1 9.5692 3.7266 7.3766 N.3 1 KOFK -0.5330 6 N2 9.8674 5.8049 8.7130 N.3 1 KOFK -0.3640 7 N3 11.1930 6.4547 6.7570 N.3 1 KOFK -0.5330 8 N4 8.6848 3.0600 6.5720 N.2 1 KOFK 1.0330 9 O1 9.1112 2.6567 5.4888 O.3 1 KOFK -0.5200 10 O2 7.5372 2.9355 7.0030 O.2 1 KOFK -0.5200 11 N5 9.4671 6.4075 9.8142 N.2 1 KOFK -0.0142 12 O3 9.6775 5.6963 10.8023 O.2 1 KOFK -0.1618 13 N6 12.4202 6.7083 7.3290 N.2 1 KOFK 1.0330 14 O4 13.3466 5.9572 7.0160 O.3 1 KOFK -0.5200 15 O5 12.4898 7.6919 8.0674 O.2 1 KOFK -0.5200 16 H1 8.0453 5.1149 7.9213 H 1 KOFK 0.0000 17 H2 8.6975 4.0985 9.1952 H 1 KOFK 0.0000 18 H3 10.1285 7.7971 7.9718 H 1 KOFK 0.0000 19 H4 9.1348 6.8121 6.9764 H 1 KOFK 0.0000 20 H5 10.1858 5.2858 5.3394 H 1 KOFK 0.0000 21 H6 11.8983 5.0725 5.3173 H 1 KOFK 0.0000 22 H7 11.6147 3.9981 7.7462 H 1 KOFK 0.0000 23 H8 11.2900 3.0826 6.3286 H 1 KOFK 0.0000 @BOND 1 1 17 1 2 1 16 1 3 1 6 1 4 1 5 1 5 2 19 1 6 2 18 1 7 2 7 1 8 2 6 1 9 3 21 1 10 3 20 1 11 3 7 1 12 3 4 1 13 4 23 1 14 4 22 1 15 4 5 1 16 5 8 1 17 6 11 1 18 7 13 1 19 8 10 2 20 8 9 1 21 11 12 2 22 13 15 2 23 13 14 1 @SUBSTRUCTURE 1 KOFK 1 @COMMENT COMMENT 1,5-DINITRO-3-NITROSO-1,3,5-TRIAZACYCLOHEPTANE @MOLECULE KOFMEX 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 10.5546 10.4458 2.7104 O.3 1 UNCH -0.2800 2 C1 11.6393 11.1078 3.1970 C.2 1 UNCH 0.5421 3 N1 11.4909 12.4115 3.2828 N.2 1 UNCH -0.5653 4 C2 10.2147 12.6218 2.8183 C.2 1 UNCH 0.0772 5 C3 9.6290 11.4257 2.4639 C.2 1 UNCH 0.0870 6 N2 12.7583 10.4252 3.5499 N.3 1 UNCH -0.4940 7 C4 12.8897 9.0782 3.4529 C.2 1 UNCH 0.7800 8 O2 12.0728 8.2634 3.0518 O.2 1 UNCH -0.5700 9 O3 14.1354 8.7434 3.8921 O.3 1 UNCH -0.4300 10 C5 14.4209 7.3392 3.8477 C.3 1 UNCH 0.2800 11 C6 15.8311 7.1272 4.3632 C.3 1 UNCH 0.0000 12 C7 8.3426 11.0054 1.9266 C.2 1 UNCH 0.0530 13 C8 7.3421 11.9488 1.6475 C.2 1 UNCH -0.1500 14 C9 8.0687 9.6521 1.6741 C.2 1 UNCH -0.1500 15 C10 6.1049 11.5503 1.1314 C.2 1 UNCH -0.1500 16 C11 6.8324 9.2534 1.1583 C.2 1 UNCH -0.1500 17 C12 5.8510 10.2030 0.8872 C.2 1 UNCH -0.1500 18 H1 9.7919 13.6149 2.7653 H 1 UNCH 0.1500 19 H2 13.5312 10.9621 3.9038 H 1 UNCH 0.3700 20 H3 13.7105 6.7969 4.4817 H 1 UNCH 0.0000 21 H4 14.3469 6.9790 2.8155 H 1 UNCH 0.0000 22 H5 16.0965 6.0664 4.3487 H 1 UNCH 0.0000 23 H6 16.5521 7.6807 3.7525 H 1 UNCH 0.0000 24 H7 15.9275 7.5020 5.3876 H 1 UNCH 0.0000 25 H8 7.5090 13.0079 1.8270 H 1 UNCH 0.1500 26 H9 8.8200 8.8900 1.8778 H 1 UNCH 0.1500 27 H10 5.3399 12.2933 0.9204 H 1 UNCH 0.1500 28 H11 6.6402 8.2002 0.9698 H 1 UNCH 0.1500 29 H12 4.8897 9.8927 0.4861 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 6 am 5 3 4 1 6 4 5 2 7 4 18 1 8 5 12 1 9 6 7 am 10 6 19 1 11 7 8 2 12 7 9 1 13 9 10 1 14 10 11 1 15 10 20 1 16 10 21 1 17 11 22 1 18 11 23 1 19 11 24 1 20 12 13 2 21 12 14 1 22 13 15 1 23 13 25 1 24 14 16 2 25 14 26 1 26 15 17 2 27 15 27 1 28 16 17 1 29 16 28 1 30 17 29 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT ETHYL 5-PHENYL-2-OXAZOLECARBAMATE (TESTED FOR ALDOSE REDUCT @MOLECULE KOFNIC 32 34 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.5466 3.0665 1.8769 S.1 1 KOFN 1.0958 2 C1 5.9922 1.9979 2.1558 C.3 1 KOFN 0.1052 3 C2 6.4264 2.4954 3.5503 C.3 1 KOFN 0.3611 4 H1 6.9937 3.4328 3.4583 H 1 KOFN 0.0000 5 C3 3.9324 2.9972 3.5620 C.3 1 KOFN 0.3240 6 H2 3.2210 2.1859 3.7398 H 1 KOFN 0.0000 7 C4 3.7164 4.2835 4.3584 C.3 1 KOFN 0.0530 8 H3 2.9314 4.2351 5.1178 H 1 KOFN 0.0000 9 H4 3.6188 5.2035 3.7782 H 1 KOFN 0.0000 10 C5 5.1231 4.0328 4.9173 C.2 1 KOFN 0.5770 11 C6 7.3553 1.5269 4.2695 C.2 1 KOFN 0.6590 12 C7 5.5599 0.5209 2.1706 C.3 1 KOFN 0.0000 13 H5 4.8623 0.3104 2.9886 H 1 KOFN 0.0000 14 H6 6.4214 -0.1448 2.2889 H 1 KOFN 0.0000 15 H7 5.0486 0.2353 1.2457 H 1 KOFN 0.0000 16 C8 7.0781 2.2952 1.1099 C.3 1 KOFN 0.2556 17 H8 7.9947 1.7368 1.3356 H 1 KOFN 0.0000 18 H9 7.3581 3.3557 1.1092 H 1 KOFN 0.0000 19 C9 6.1136 1.9455 -2.3130 C.2 1 KOFN 0.0772 20 H10 5.7495 2.1762 -3.3036 H 1 KOFN 0.1500 21 C10 6.2417 2.7776 -1.2274 C.2 1 KOFN -0.3016 22 H11 6.0257 3.8255 -1.0773 H 1 KOFN 0.1500 23 N1 5.2065 2.8082 4.3068 N.3 1 KOFN -0.5851 24 N2 6.7225 1.9606 -0.2518 N.3 1 KOFN 0.3140 25 N3 6.9231 0.7144 -0.7094 N.2 1 KOFN -0.4180 26 N4 6.5358 0.6906 -1.9775 N.2 1 KOFN -0.2272 27 O1 3.6151 2.4095 0.9850 O.2 1 KOFN -0.6500 28 O2 5.0354 4.4001 1.5782 O.2 1 KOFN -0.6500 29 O3 5.9564 4.6621 5.5221 O.2 1 KOFN -0.5700 30 O4 8.4528 1.1859 3.8563 O.2 1 KOFN -0.5700 31 O5 6.8595 1.0027 5.4038 O.3 1 KOFN -0.6500 32 H12 7.5729 0.4310 5.7596 H 1 KOFN 0.5000 @BOND 1 1 28 2 2 1 27 2 3 1 5 1 4 1 2 1 5 2 16 1 6 2 12 1 7 2 3 1 8 3 23 1 9 3 11 1 10 3 4 1 11 5 23 1 12 5 7 1 13 5 6 1 14 7 10 1 15 7 9 1 16 7 8 1 17 10 29 2 18 10 23 am 19 11 31 1 20 11 30 2 21 12 15 1 22 12 14 1 23 12 13 1 24 16 24 1 25 16 18 1 26 16 17 1 27 19 26 1 28 19 21 2 29 19 20 1 30 21 24 1 31 21 22 1 32 24 25 1 33 25 26 2 34 31 32 1 @SUBSTRUCTURE 1 KOFN 1 @COMMENT COMMENT TAZOBACTAM (EFFECTIVE INHIBITOR OF BACTERIAL BETA-LACTAMASE @MOLECULE KOHVEI 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 3.1711 1.0293 1.4702 S.1 1 UNCH 1.4927 2 O1 2.4292 -0.3031 0.8806 O.3 1 UNCH -0.2267 3 O2 4.4895 1.1471 0.8724 O.2 1 UNCH -0.6500 4 O3 3.0215 1.0273 2.9142 O.2 1 UNCH -0.6500 5 C1 2.3786 -0.8243 -3.0777 C.3 1 UNCH 0.2000 6 C2 2.3969 -0.6320 -1.6282 C.1 1 UNCH -0.2000 7 C3 2.4168 -0.4734 -0.4384 C.1 1 UNCH 0.0430 8 C4 -0.2497 5.6204 -0.5641 C.3 1 UNCH 0.1435 9 C5 2.1792 2.3833 0.8677 C.2 1 UNCH -0.0090 10 C6 0.8992 2.5713 1.3961 C.2 1 UNCH -0.1500 11 C7 0.1146 3.6277 0.9317 C.2 1 UNCH -0.1500 12 C8 0.6088 4.5037 -0.0450 C.2 1 UNCH -0.1435 13 C9 1.8929 4.2974 -0.5689 C.2 1 UNCH -0.1500 14 C10 2.6845 3.2436 -0.1096 C.2 1 UNCH -0.1500 15 H1 2.3344 0.1378 -3.5969 H 1 UNCH 0.0000 16 H2 3.2783 -1.3495 -3.4121 H 1 UNCH 0.0000 17 H3 1.5084 -1.4142 -3.3812 H 1 UNCH 0.0000 18 H4 0.5105 1.9076 2.1655 H 1 UNCH 0.1500 19 H5 -0.8844 3.7691 1.3400 H 1 UNCH 0.1500 20 H6 2.2852 4.9621 -1.3362 H 1 UNCH 0.1500 21 H7 3.6824 3.1031 -0.5193 H 1 UNCH 0.1500 22 H8 0.3641 6.4707 -0.8795 H 1 UNCH 0.0000 23 H9 -0.8389 5.2726 -1.4181 H 1 UNCH 0.0000 24 H10 -0.9312 5.9827 0.2128 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 9 1 5 2 7 1 6 5 6 1 7 5 15 1 8 5 16 1 9 5 17 1 10 6 7 3 11 8 12 1 12 8 22 1 13 8 23 1 14 8 24 1 15 9 10 2 16 9 14 1 17 10 11 1 18 10 18 1 19 11 12 2 20 11 19 1 21 12 13 1 22 13 14 2 23 13 20 1 24 14 21 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT PROPYNYL TOSYLATE @MOLECULE KOHVIM 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.2522 1.1530 5.3636 O.3 1 UNCH -0.1930 2 O2 -0.1259 3.4314 5.4238 O.2 1 UNCH -0.5700 3 C1 1.6539 1.2617 7.4689 C.1 1 UNCH -0.1770 4 C2 0.9880 1.2185 6.4710 C.1 1 UNCH 0.0430 5 C3 -0.2652 2.3274 4.9170 C.2 1 UNCH 0.6338 6 C4 -1.0608 2.1002 3.6772 C.2 1 UNCH 0.0862 7 C5 -1.6717 3.2094 3.0743 C.2 1 UNCH -0.1500 8 C6 -2.4285 3.0535 1.9112 C.2 1 UNCH -0.1500 9 C7 -2.5801 1.7899 1.3429 C.2 1 UNCH -0.1500 10 C8 -1.9766 0.6809 1.9347 C.2 1 UNCH -0.1500 11 C9 -1.2183 0.8322 3.0988 C.2 1 UNCH -0.1500 12 H1 2.2428 1.3117 8.3545 H 1 UNCH 0.1770 13 H2 -1.5605 4.2015 3.5089 H 1 UNCH 0.1500 14 H3 -2.8990 3.9186 1.4500 H 1 UNCH 0.1500 15 H4 -3.1696 1.6693 0.4371 H 1 UNCH 0.1500 16 H5 -2.0968 -0.3038 1.4889 H 1 UNCH 0.1500 17 H6 -0.7595 -0.0501 3.5381 H 1 UNCH 0.1500 @BOND 1 1 4 1 2 1 5 1 3 2 5 2 4 3 4 3 5 3 12 1 6 5 6 1 7 6 7 2 8 6 11 1 9 7 8 1 10 7 13 1 11 8 9 2 12 8 14 1 13 9 10 1 14 9 15 1 15 10 11 2 16 10 16 1 17 11 17 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT ETHYNYL BENZOATE @MOLECULE KOJGOF 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 6.5611 3.7877 0.0000 S.2 1 KOJG -0.3800 2 N1 3.9537 3.3363 0.7577 N.3 1 KOJG 0.5606 3 N2 2.7343 3.3105 0.1375 N.2 1 KOJG -0.7068 4 C1 5.0831 2.9346 0.0000 C.2 1 KOJG 0.3980 5 C2 1.8820 3.8649 1.0004 C.2 1 KOJG 0.1078 6 C3 2.5305 4.2906 2.1712 C.2 1 KOJG -0.1500 7 C4 3.8570 3.9506 2.0059 C.2 1 KOJG -0.3316 8 C5 0.4435 3.9727 0.6595 C.3 1 KOJG 0.1810 9 C6 4.9795 4.1085 2.9650 C.3 1 KOJG 0.1800 10 H1 2.0890 4.7674 3.0359 H 1 KOJG 0.1500 11 H2 -0.1220 4.4352 1.4748 H 1 KOJG 0.0000 12 H3 0.3064 4.5849 -0.2376 H 1 KOJG 0.0000 13 H4 0.0176 2.9817 0.4720 H 1 KOJG 0.0000 14 H5 4.5955 4.2415 3.9826 H 1 KOJG 0.0000 15 H6 5.5775 4.9922 2.7243 H 1 KOJG 0.0000 16 H7 5.6235 3.2239 2.9794 H 1 KOJG 0.0000 17 N1C 4.8662 1.7556 -0.7577 N.3 1 KOJG 0.5606 18 N2C 4.2339 0.7126 -0.1376 N.2 1 KOJG -0.7068 19 C4C 5.3497 1.3647 -2.0060 C.2 1 KOJG -0.3316 20 C2C 4.2877 -0.3027 -1.0004 C.2 1 KOJG 0.1078 21 C3C 4.9807 0.0460 -2.1713 C.2 1 KOJG -0.1500 22 C6C 6.0479 2.2578 -2.9650 C.3 1 KOJG 0.1800 23 C5C 3.6616 -1.6023 -0.6596 C.3 1 KOJG 0.1810 24 H1C 5.1728 -0.5748 -3.0359 H 1 KOJG 0.1500 25 H5C 5.9710 1.8587 -3.9826 H 1 KOJG 0.0000 26 H6C 7.1122 2.3336 -2.7243 H 1 KOJG 0.0000 27 H7C 5.6040 3.2578 -2.9794 H 1 KOJG 0.0000 28 H2C 3.7793 -2.3233 -1.4749 H 1 KOJG 0.0000 29 H3C 4.1232 -2.0272 0.2375 H 1 KOJG 0.0000 30 H4C 2.5905 -1.4754 -0.4721 H 1 KOJG 0.0000 @BOND 1 1 4 2 2 2 7 1 3 2 4 1 4 2 3 1 5 3 5 2 6 4 17 1 7 5 8 1 8 5 6 1 9 6 10 1 10 6 7 2 11 7 9 1 12 8 13 1 13 8 12 1 14 8 11 1 15 9 16 1 16 9 15 1 17 9 14 1 18 17 19 1 19 17 18 1 20 18 20 2 21 19 22 1 22 19 21 2 23 20 23 1 24 20 21 1 25 21 24 1 26 22 27 1 27 22 26 1 28 22 25 1 29 23 30 1 30 23 29 1 31 23 28 1 @SUBSTRUCTURE 1 KOJG 1 @COMMENT COMMENT N,N'-THIOCARBONYL-BIS(3,5-DIMETHYLPYRAZOLE) @MOLECULE KOJKID 26 26 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 4.7253 0.6835 -0.0145 N.3 1 UNCH -0.8100 2 C1 4.2347 -0.5927 0.5337 C.3 1 UNCH 0.4700 3 C2 4.5299 -0.8045 1.9599 C.1 1 UNCH -0.2000 4 C3 4.9407 -0.8697 3.0886 C.1 1 UNCH -0.2000 5 C4 6.1912 0.8018 -0.0978 C.3 1 UNCH 0.4700 6 C5 4.0925 1.8476 0.5957 C.3 1 UNCH 0.2700 7 H1 4.6578 -1.4179 -0.0525 H 1 UNCH 0.0000 8 H2 3.1506 -0.6526 0.3767 H 1 UNCH 0.0000 9 H3 6.4421 1.6934 -0.6857 H 1 UNCH 0.0000 10 H4 6.5844 -0.0447 -0.6743 H 1 UNCH 0.0000 11 H5 4.3832 2.7625 0.0671 H 1 UNCH 0.0000 12 H6 3.0020 1.7780 0.5130 H 1 UNCH 0.0000 13 H7 4.3443 1.9737 1.6540 H 1 UNCH 0.0000 14 C4B 5.6280 -0.8020 4.3882 C.3 1 UNCH 0.4700 15 C3B 6.8786 0.8695 1.2018 C.1 1 UNCH -0.2000 16 N1B 7.0939 -0.6837 4.3049 N.3 1 UNCH -0.8100 17 H3B 5.3772 -1.6936 4.9761 H 1 UNCH 0.0000 18 H4B 5.2349 0.0445 4.9647 H 1 UNCH 0.0000 19 C2B 7.2893 0.8043 2.3305 C.1 1 UNCH -0.2000 20 C1B 7.5845 0.5925 3.7567 C.3 1 UNCH 0.4700 21 C5B 7.7267 -1.8478 3.6947 C.3 1 UNCH 0.2700 22 H1B 7.1615 1.4177 4.3429 H 1 UNCH 0.0000 23 H2B 8.6686 0.6524 3.9137 H 1 UNCH 0.0000 24 H5B 7.4360 -2.7627 4.2233 H 1 UNCH 0.0000 25 H6B 8.8173 -1.7782 3.7775 H 1 UNCH 0.0000 26 H7B 7.4750 -1.9739 2.6364 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 2 3 1 5 2 7 1 6 2 8 1 7 3 4 3 8 4 14 1 9 5 9 1 10 5 10 1 11 5 15 1 12 6 11 1 13 6 12 1 14 6 13 1 15 14 16 1 16 14 17 1 17 14 18 1 18 15 19 3 19 16 20 1 20 16 21 1 21 19 20 1 22 20 22 1 23 20 23 1 24 21 24 1 25 21 25 1 26 21 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N,N'-DIMETHYL-1,6-DIAZACYCLODECA-3,8-DIYNE @MOLECULE KOJZOY 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 9.7802 0.5608 1.5980 N.3 1 KOJZ -0.4691 2 C1 8.6607 1.5009 1.5484 C.3 1 KOJZ 0.3001 3 C2 11.0623 1.1064 1.6393 C.2 1 KOJZ 0.6900 4 O1 11.2606 2.3223 1.6622 O.2 1 KOJZ -0.5700 5 N2 12.1108 0.2024 1.6402 N.3 1 KOJZ -0.4201 6 C3 13.4603 0.7384 1.6410 C.3 1 KOJZ 0.3001 7 C4 11.9567 -1.1553 1.4273 C.2 1 KOJZ 0.6156 8 O2 12.9121 -1.8968 1.1875 O.2 1 KOJZ -0.5700 9 C5 10.5613 -1.6810 1.5057 C.2 1 KOJZ 0.3084 10 N3 10.4454 -3.0157 1.4544 N.2 1 KOJZ -0.1322 11 O3 9.7643 -3.5151 2.3596 O.2 1 KOJZ -0.1618 12 C6 9.5210 -0.8098 1.5768 C.2 1 KOJZ 0.2090 13 N4 8.1878 -1.2409 1.6135 N.3 1 KOJZ -0.9000 14 H1 8.9883 2.5323 1.3919 H 1 KOJZ 0.0000 15 H2 8.1185 1.4579 2.4985 H 1 KOJZ 0.0000 16 H3 14.1766 0.0031 2.0194 H 1 KOJZ 0.0000 17 H4 13.5211 1.6368 2.2627 H 1 KOJZ 0.0000 18 H5 8.1117 -2.2452 1.7925 H 1 KOJZ 0.4000 19 H6 7.6423 -0.7289 2.3012 H 1 KOJZ 0.4000 20 H2G 7.9932 1.2381 0.7211 H 1 KOJZ 0.0000 21 H4G 13.7281 1.0002 0.6124 H 1 KOJZ 0.0000 @BOND 1 1 12 1 2 1 3 am 3 1 2 1 4 2 20 1 5 2 15 1 6 2 14 1 7 3 5 am 8 3 4 2 9 5 7 am 10 5 6 1 11 6 21 1 12 6 17 1 13 6 16 1 14 7 9 1 15 7 8 2 16 9 12 2 17 9 10 1 18 10 11 2 19 12 13 1 20 13 19 1 21 13 18 1 @SUBSTRUCTURE 1 KOJZ 1 @COMMENT COMMENT 6-AMINO-1,3-DIMETHYL-5-NITROSOURACIL MONOHYDRATE @MOLECULE KOKMIG 30 30 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -1.0486 0.0431 8.5819 P 1 UNCH 1.2472 2 O1 -0.1633 -1.1480 8.3614 O.2 1 UNCH -0.7000 3 O2 -0.2266 1.3942 8.9218 O.3 1 UNCH -0.5512 4 N1 -2.3227 0.0088 9.5960 N.3 1 UNCH -0.7260 5 N2 -4.5858 0.7503 9.8199 N.2 1 UNCH -0.5560 6 N3 -4.5941 0.0404 12.2104 N.1 1 UNCH -0.5571 7 N4 -3.3665 0.9160 7.8173 N.3 1 UNCH -0.7882 8 C1 -2.3992 -0.7732 6.2843 C.3 1 UNCH 0.0000 9 C2 -1.5299 1.5933 6.2764 C.3 1 UNCH 0.0000 10 C3 -2.1253 0.4757 7.1287 C.3 1 UNCH 0.3691 11 C4 -4.5382 1.2800 7.0362 C.3 1 UNCH 0.3691 12 C5 -3.4922 0.5616 9.1534 C.2 1 UNCH 0.5500 13 C6 -4.6150 0.3763 11.1012 C.1 1 UNCH 0.6631 14 C7 1.1392 1.4474 8.5425 C.3 1 UNCH 0.2800 15 C8 1.6283 2.8727 8.6924 C.3 1 UNCH 0.0000 16 H1 -2.2108 -0.1899 10.5775 H 1 UNCH 0.4000 17 H2 -1.4684 -1.1623 5.8582 H 1 UNCH 0.0000 18 H3 -3.0875 -0.5637 5.4589 H 1 UNCH 0.0000 19 H4 -2.8399 -1.5703 6.8932 H 1 UNCH 0.0000 20 H5 -1.4269 2.5195 6.8515 H 1 UNCH 0.0000 21 H6 -2.1478 1.8177 5.4012 H 1 UNCH 0.0000 22 H7 -0.5361 1.3125 5.9136 H 1 UNCH 0.0000 23 H8 -5.1147 2.0600 7.5448 H 1 UNCH 0.0000 24 H9 -5.1843 0.4080 6.8910 H 1 UNCH 0.0000 25 H10 -4.2722 1.6722 6.0510 H 1 UNCH 0.0000 26 H11 1.2543 1.1175 7.5056 H 1 UNCH 0.0000 27 H12 1.7143 0.7804 9.1922 H 1 UNCH 0.0000 28 H13 1.0434 3.5489 8.0601 H 1 UNCH 0.0000 29 H14 1.5054 3.2165 9.7248 H 1 UNCH 0.0000 30 H15 2.6831 2.9548 8.4160 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 10 1 5 3 14 1 6 4 12 am 7 4 16 1 8 5 12 2 9 5 13 1 10 6 13 3 11 7 10 1 12 7 11 1 13 7 12 am 14 8 10 1 15 8 17 1 16 8 18 1 17 8 19 1 18 9 10 1 19 9 20 1 20 9 21 1 21 9 22 1 22 11 23 1 23 11 24 1 24 11 25 1 25 14 15 1 26 14 26 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-CYANIMINO-2-ETHOXY-2-OXO-3,3,4-TRIMETHYL-1,4,2-DIAZAPHOSP @MOLECULE KOLCUJ 29 29 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 3.3528 9.9787 3.3236 S.3 1 KOKS -0.1600 2 S2 5.0599 7.1510 3.3316 S.3 1 KOKS -0.2020 3 S3 2.6649 5.5285 3.5642 S.3 1 KOKS -0.2020 4 CL1 4.2457 11.9124 5.4350 CL 1 KOKS -0.2900 5 CL2 1.4700 12.0062 4.4937 CL 1 KOKS -0.2900 6 CL3 3.6367 12.8594 2.7607 CL 1 KOKS -0.2900 7 CL4 6.0245 5.1165 5.2887 CL 1 KOKS -0.2900 8 CL5 5.9449 7.9240 6.0967 CL 1 KOKS -0.2900 9 CL6 7.8702 7.0207 4.1440 CL 1 KOKS -0.2900 10 CL7 0.6471 4.7997 1.5702 CL 1 KOKS -0.2900 11 CL8 0.2971 7.2886 2.9877 CL 1 KOKS -0.2900 12 CL9 2.3853 7.0214 0.9575 CL 1 KOKS -0.2900 13 N1 2.8361 9.1886 4.6979 N.2 1 KOKS -0.5200 14 N2 3.5291 6.9169 4.0286 N.3 1 KOKS -0.1060 15 C1 2.9153 7.8953 4.8503 C.2 1 KOKS 0.4138 16 C2 3.1657 11.6721 4.0280 C.3 1 KOKS 1.1000 17 C3 6.1787 6.8073 4.7290 C.3 1 KOKS 1.1000 18 C4 1.5290 6.2034 2.2903 C.3 1 KOKS 1.1000 19 C5 2.2083 7.4230 6.1206 C.2 1 KOKS 0.0862 20 C6 1.0863 8.1309 6.5804 C.2 1 KOKS -0.1500 21 C7 0.4179 7.7279 7.7381 C.2 1 KOKS -0.1500 22 C8 0.8665 6.6186 8.4504 C.2 1 KOKS -0.1500 23 C9 1.9840 5.9135 8.0081 C.2 1 KOKS -0.1500 24 C10 2.6545 6.3142 6.8492 C.2 1 KOKS -0.1500 25 H1 0.7170 8.9988 6.0377 H 1 KOKS 0.1500 26 H2 -0.4513 8.2826 8.0832 H 1 KOKS 0.1500 27 H3 0.3478 6.3063 9.3536 H 1 KOKS 0.1500 28 H4 2.3375 5.0517 8.5696 H 1 KOKS 0.1500 29 H5 3.5258 5.7483 6.5432 H 1 KOKS 0.1500 @BOND 1 1 13 1 2 1 16 1 3 2 14 1 4 2 17 1 5 3 14 1 6 3 18 1 7 4 16 1 8 5 16 1 9 6 16 1 10 7 17 1 11 8 17 1 12 9 17 1 13 10 18 1 14 11 18 1 15 12 18 1 16 13 15 2 17 14 15 am 18 15 19 1 19 19 20 2 20 19 24 1 21 20 21 1 22 20 25 1 23 21 22 2 24 21 26 1 25 22 23 1 26 22 27 1 27 23 24 2 28 23 28 1 29 24 29 1 @SUBSTRUCTURE 1 KOKS 1 @COMMENT COMMENT N,N-BIS(TRICHLOROMETHYLTHIO)-(ALPHA-((TRICHLOROMETHYL)THIOI @MOLECULE MAPMIP03 28 27 1 0 0 SMALL USER_CHARGES @ATOM 1 N6 5.2307 7.4359 -4.7976 N.3 1 MAPM -0.8382 2 N7 1.3597 5.2833 1.0712 N.2 1 MAPM -0.0922 3 C1 4.3376 7.4913 -3.7373 C.2 1 MAPM -0.0500 4 C2 4.0033 6.5304 -2.8644 C.2 1 MAPM -0.1500 5 C3 3.0561 6.7397 -1.7908 C.2 1 MAPM -0.1500 6 C4 2.7382 5.7768 -0.9142 C.2 1 MAPM -0.1356 7 C5 1.7630 6.0946 0.1500 C.2 1 MAPM 0.3256 8 C8 5.3249 8.5473 -5.7506 C.3 1 MAPM 0.3691 9 C9 5.8215 6.1828 -5.2718 C.3 1 MAPM 0.3691 10 C10 0.3683 5.7321 2.0897 C.3 1 MAPM 0.3461 11 C11 1.8361 3.8777 1.1908 C.3 1 MAPM 0.3461 12 H1 3.8860 8.4790 -3.6449 H 1 MAPM 0.1500 13 H2 4.4618 5.5498 -2.9541 H 1 MAPM 0.1500 14 H3 2.6133 7.7333 -1.7301 H 1 MAPM 0.1500 15 H4 3.1846 4.7906 -0.9790 H 1 MAPM 0.1500 16 H5 1.3484 7.1181 0.1504 H 1 MAPM 0.0600 17 H81 6.3193 8.5901 -6.2076 H 1 MAPM 0.0000 18 H82 5.1574 9.5104 -5.2557 H 1 MAPM 0.0000 19 H83 4.5789 8.4279 -6.5430 H 1 MAPM 0.0000 20 H91 6.2869 5.6346 -4.4459 H 1 MAPM 0.0000 21 H92 5.0536 5.5510 -5.7304 H 1 MAPM 0.0000 22 H93 6.6047 6.3614 -6.0165 H 1 MAPM 0.0000 23 H101 -0.5126 5.0898 2.0103 H 1 MAPM 0.0000 24 H102 0.0867 6.7734 1.9107 H 1 MAPM 0.0000 25 H103 0.8295 5.6360 3.0761 H 1 MAPM 0.0000 26 H111 2.9184 3.8896 1.3445 H 1 MAPM 0.0000 27 H112 1.5693 3.3417 0.2762 H 1 MAPM 0.0000 28 H113 1.3498 3.4038 2.0481 H 1 MAPM 0.0000 @BOND 1 1 9 1 2 1 8 1 3 1 3 1 4 2 11 1 5 2 10 1 6 2 7 2 7 3 12 1 8 3 4 2 9 4 13 1 10 4 5 1 11 5 14 1 12 5 6 2 13 6 15 1 14 6 7 1 15 7 16 1 16 8 19 1 17 8 18 1 18 8 17 1 19 9 22 1 20 9 21 1 21 9 20 1 22 10 25 1 23 10 24 1 24 10 23 1 25 11 28 1 26 11 27 1 27 11 26 1 @SUBSTRUCTURE 1 MAPM 1 @COMMENT COMMENT (5-DIMETHYLAMINO-2,4-PENTADIENYLIDENE)-DIMETHYLAMMONIUM PER @MOLECULE MENBZS01 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 9.2797 0.2795 8.5647 S.3 1 UNCH -0.0945 2 O1 6.5068 2.7451 9.7818 O.3 1 UNCH -0.5200 3 O2 8.1091 3.3772 8.4051 O.2 1 UNCH -0.5200 4 O3 10.8365 0.4299 7.9868 O.3 1 UNCH -0.2870 5 N1 7.6939 2.8486 9.4455 N.2 1 UNCH 0.9070 6 C1 9.4676 1.2405 10.0614 C.2 1 UNCH 0.1015 7 C2 8.6838 2.3563 10.3781 C.2 1 UNCH 0.1330 8 C3 8.8277 3.0535 11.5869 C.2 1 UNCH -0.1500 9 C4 9.7868 2.6300 12.5038 C.2 1 UNCH -0.1500 10 C5 10.5856 1.5247 12.2106 C.2 1 UNCH -0.1500 11 C6 10.4255 0.8349 11.0026 C.2 1 UNCH -0.1500 12 C7 10.9896 1.4327 6.9890 C.3 1 UNCH 0.2800 13 H1 8.2040 3.9157 11.8128 H 1 UNCH 0.1500 14 H2 9.9138 3.1584 13.4462 H 1 UNCH 0.1500 15 H3 11.3351 1.1917 12.9260 H 1 UNCH 0.1500 16 H4 11.0571 -0.0301 10.8036 H 1 UNCH 0.1500 17 H5 12.0302 1.4203 6.6524 H 1 UNCH 0.0000 18 H6 10.3477 1.2277 6.1256 H 1 UNCH 0.0000 19 H7 10.7744 2.4256 7.3971 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 1 6 1 3 2 5 1 4 3 5 2 5 4 12 1 6 5 7 1 7 6 7 2 8 6 11 1 9 7 8 1 10 8 9 2 11 8 13 1 12 9 10 1 13 9 14 1 14 10 11 2 15 10 15 1 16 11 16 1 17 12 17 1 18 12 18 1 19 12 19 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT METHYL 2-NITROBENZENE-SULFENATE @MOLECULE METBZC10 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.8370 4.7331 3.1901 S.2 1 UNCH 0.2425 2 O1 3.3001 4.5864 1.7690 O.2 1 UNCH -0.5000 3 O2 1.7242 5.4340 5.9208 O.2 1 UNCH -0.5700 4 O3 -0.0642 6.8319 5.5576 O.3 1 UNCH -0.4300 5 C1 1.0381 4.4998 3.1432 C.2 1 UNCH 0.0640 6 C2 0.1889 5.0245 4.1318 C.2 1 UNCH 0.0862 7 C3 -1.2015 4.8365 4.0326 C.2 1 UNCH -0.1500 8 C4 -1.7459 4.1400 2.9536 C.2 1 UNCH -0.1500 9 C5 -0.9092 3.6282 1.9665 C.2 1 UNCH -0.1500 10 C6 0.4721 3.8094 2.0587 C.2 1 UNCH -0.1500 11 C7 0.7237 5.7573 5.3040 C.2 1 UNCH 0.6338 12 C8 0.3797 7.6298 6.6562 C.3 1 UNCH 0.2800 13 C9 3.2393 3.1849 4.0425 C.3 1 UNCH 0.1935 14 H3 -1.8680 5.2299 4.7977 H 1 UNCH 0.1500 15 H4 -2.8221 4.0009 2.8810 H 1 UNCH 0.1500 16 H5 -1.3292 3.0926 1.1180 H 1 UNCH 0.1500 17 H6 1.1102 3.4146 1.2688 H 1 UNCH 0.1500 18 H81 -0.3149 8.4667 6.7695 H 1 UNCH 0.0000 19 H82 0.3723 7.0451 7.5814 H 1 UNCH 0.0000 20 H83 1.3783 8.0321 6.4590 H 1 UNCH 0.0000 21 H91 2.7851 3.1709 5.0352 H 1 UNCH 0.0000 22 H92 2.8832 2.3331 3.4577 H 1 UNCH 0.0000 23 H93 4.3254 3.1212 4.1441 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 5 1 3 1 13 1 4 3 11 2 5 4 11 1 6 4 12 1 7 5 6 1 8 5 10 2 9 6 7 2 10 6 11 1 11 7 8 1 12 7 14 1 13 8 9 2 14 8 15 1 15 9 10 1 16 9 16 1 17 10 17 1 18 12 18 1 19 12 19 1 20 12 20 1 21 13 21 1 22 13 22 1 23 13 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT METHYL 2-(METHYLSULFINYL)BENZOATE @MOLECULE NAESCB01 18 17 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.6821 12.1613 -0.2220 S.2 1 NAES -0.7500 2 S2 0.7005 10.0651 0.3119 S.3 1 NAES -0.7500 3 C1 2.3317 10.4914 -0.0195 C.2 1 NAES 0.7960 4 N1 3.3087 9.5428 -0.1178 N.3 1 NAES -0.8962 5 C2 3.0537 8.1213 0.1425 C.3 1 NAES 0.3001 6 C3 4.6892 9.8714 -0.4914 C.3 1 NAES 0.3001 7 C4 3.1709 7.7664 1.6183 C.3 1 NAES 0.0000 8 C5 4.8928 9.9148 -1.9995 C.3 1 NAES 0.0000 9 H1 2.0948 7.8029 -0.2775 H 1 NAES 0.0000 10 H2 3.7988 7.5354 -0.4115 H 1 NAES 0.0000 11 H3 5.0260 10.7939 -0.0088 H 1 NAES 0.0000 12 H4 5.3468 9.0953 -0.0786 H 1 NAES 0.0000 13 H5 3.0077 6.6939 1.7628 H 1 NAES 0.0000 14 H6 2.4424 8.3060 2.2298 H 1 NAES 0.0000 15 H7 4.1676 8.0124 1.9996 H 1 NAES 0.0000 16 H8 5.9405 10.1286 -2.2330 H 1 NAES 0.0000 17 H9 4.2757 10.6818 -2.4755 H 1 NAES 0.0000 18 H10 4.6329 8.9534 -2.4550 H 1 NAES 0.0000 @BOND 1 1 3 2 2 2 3 1 3 3 4 1 4 4 6 1 5 4 5 1 6 5 10 1 7 5 9 1 8 5 7 1 9 6 12 1 10 6 11 1 11 6 8 1 12 7 15 1 13 7 14 1 14 7 13 1 15 8 18 1 16 8 17 1 17 8 16 1 @SUBSTRUCTURE 1 NAES 1 @COMMENT COMMENT SODIUM N,N-DIETHYLDITHIOCARBAMATE TRIHYDRATE @MOLECULE NHOXAL06 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4454 0.4676 8.9712 C.2 1 CHGB 0.5730 2 C2 -0.6693 1.8061 8.9913 C.2 1 CHGB 0.9470 3 O1 -0.9720 -0.5853 9.3806 O.2 1 CHGB -0.5700 4 O2 -2.6992 0.5666 8.4585 O.3 1 CHGB -0.6500 5 O3 -1.2694 2.8366 8.5370 O.2 1 CHGB -0.9000 6 O4 0.5153 1.7769 9.4621 O.3 1 CHGB -0.9000 7 H1 -3.0318 -0.3459 8.5219 H 1 CHGB 0.5000 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 2 5 2 6 1 6 4 7 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT SODIUM HYDROGEN OXALATE MONOHYDRATE (AT 120 DEG.K) @MOLECULE PHOSLA10 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -2.9484 0.8757 9.5739 P 1 UNCH 1.3584 2 O1 -2.7557 2.0961 8.5021 O.3 1 UNCH -0.3479 3 O2 -4.1806 0.8757 10.4275 O.2 1 UNCH -0.7000 4 N1 -1.5800 0.8757 10.5522 N.3 1 UNCH 0.4536 5 N2 -0.3198 0.8757 10.0164 N.2 1 UNCH -0.7068 6 N3 -0.2190 0.8757 12.2945 N.2 1 UNCH -0.5653 7 C1 -2.5120 1.5463 7.2288 C.2 1 UNCH -0.0615 8 C2 -2.2940 2.5082 6.1189 C.3 1 UNCH 0.1382 9 C3 0.4471 0.8757 11.1073 C.2 1 UNCH 0.3660 10 C4 -1.4766 0.8757 11.9231 C.2 1 UNCH 0.0365 11 H11 -1.4322 3.1467 6.3374 H 1 UNCH 0.0000 12 H12 -2.1077 2.0087 5.1646 H 1 UNCH 0.0000 13 H13 -3.1733 3.1483 5.9966 H 1 UNCH 0.0000 14 H3 1.5280 0.8757 11.0351 H 1 UNCH 0.1500 15 H4 -2.3479 0.8757 12.5640 H 1 UNCH 0.1500 16 O1B -2.7557 -0.3447 8.5021 O.3 1 UNCH -0.3479 17 C1B -2.5120 0.2051 7.2288 C.2 1 UNCH -0.0615 18 C2B -2.2940 -0.7568 6.1189 C.3 1 UNCH 0.1382 19 H11B -1.4323 -1.3953 6.3374 H 1 UNCH 0.0000 20 H12B -2.1077 -0.2573 5.1646 H 1 UNCH 0.0000 21 H13B -3.1734 -1.3969 5.9967 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 1 16 1 5 2 7 1 6 4 5 1 7 4 10 am 8 5 9 2 9 6 9 am 10 6 10 2 11 7 8 1 12 7 17 2 13 8 11 1 14 8 12 1 15 8 13 1 16 9 14 1 17 10 15 1 18 16 17 1 19 17 18 1 20 18 19 1 21 18 20 1 22 18 21 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4,5-DIMETHYL-2-(1,2,4-TRIAZOL-1-YL)-2-OXO-1,3,2-DIOXAPHOSPH @MOLECULE PHOSLB10 34 34 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 9.7278 4.6369 15.0017 P 1 PHOS 1.5604 2 O1 8.9147 4.2667 13.6141 O.3 1 PHOS -0.3479 3 O2 10.2034 6.1235 14.4671 O.3 1 PHOS -0.3479 4 O3 8.8091 4.7419 16.1878 O.2 1 PHOS -0.7000 5 N1 11.0273 3.7223 15.0768 N.2 1 PHOS -0.7680 6 N2 10.0978 1.6991 15.9462 N.3 1 PHOS -0.7882 7 N3 12.3565 1.8761 15.5295 N.3 1 PHOS -0.7882 8 C1 9.0216 5.3183 12.6917 C.2 1 PHOS -0.0615 9 C2 9.7343 6.3456 13.1636 C.2 1 PHOS -0.0615 10 C3 8.3484 5.1312 11.3829 C.3 1 PHOS 0.1382 11 C4 10.0908 7.6427 12.5376 C.3 1 PHOS 0.1382 12 C5 11.1182 2.5043 15.4896 C.2 1 PHOS 0.5500 13 C6 8.9126 1.4727 15.1288 C.3 1 PHOS 0.3691 14 C7 9.8256 1.7219 17.3843 C.3 1 PHOS 0.3691 15 C8 13.5248 2.5845 15.0118 C.3 1 PHOS 0.3691 16 C9 12.4722 0.4209 15.5149 C.3 1 PHOS 0.3691 17 H31 8.7539 4.2520 10.8724 H 1 PHOS 0.0000 18 H32 7.2746 4.9780 11.5293 H 1 PHOS 0.0000 19 H33 8.4770 5.9919 10.7213 H 1 PHOS 0.0000 20 H41 9.6891 7.7410 11.5256 H 1 PHOS 0.0000 21 H42 9.6990 8.4711 13.1361 H 1 PHOS 0.0000 22 H43 11.1788 7.7467 12.4782 H 1 PHOS 0.0000 23 H62 8.4810 0.4935 15.3619 H 1 PHOS 0.0000 24 H63 8.1458 2.2313 15.3095 H 1 PHOS 0.0000 25 H71 9.2395 2.6027 17.6613 H 1 PHOS 0.0000 26 H72 9.2676 0.8272 17.6801 H 1 PHOS 0.0000 27 H73 10.7573 1.7327 17.9603 H 1 PHOS 0.0000 28 H81 13.4945 2.6233 13.9179 H 1 PHOS 0.0000 29 H82 14.4549 2.0910 15.3139 H 1 PHOS 0.0000 30 H83 13.5735 3.6067 15.4026 H 1 PHOS 0.0000 31 H91 11.9391 -0.0326 16.3566 H 1 PHOS 0.0000 32 H92 13.5159 0.0993 15.6014 H 1 PHOS 0.0000 33 H93 12.0715 0.0161 14.5795 H 1 PHOS 0.0000 34 H2 9.1680 1.4702 14.0639 H 1 PHOS 0.0000 @BOND 1 1 5 1 2 1 4 2 3 1 3 1 4 1 2 1 5 2 8 1 6 3 9 1 7 5 12 2 8 6 14 1 9 6 13 1 10 6 12 am 11 7 16 1 12 7 15 1 13 7 12 am 14 8 10 1 15 8 9 2 16 9 11 1 17 10 19 1 18 10 18 1 19 10 17 1 20 11 22 1 21 11 21 1 22 11 20 1 23 13 34 1 24 13 24 1 25 13 23 1 26 14 27 1 27 14 26 1 28 14 25 1 29 15 30 1 30 15 29 1 31 15 28 1 32 16 33 1 33 16 32 1 34 16 31 1 @SUBSTRUCTURE 1 PHOS 1 @COMMENT COMMENT 4,5-DIMETHYL-2-(TETRAMETHYLGUANIDYL)-2-OXO-1,3,2-DIOXAPHOSP @MOLECULE PIMTAZ01 26 28 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 5.9328 2.9057 5.7589 S.3 1 UNCH -0.3710 2 N1 6.0664 0.9887 7.4970 N.3 1 UNCH -0.7882 3 N2 6.7250 3.0300 8.3481 N.2 1 UNCH -0.6960 4 C1 5.3387 1.2459 5.2518 C.3 1 UNCH 0.2300 5 C2 5.0720 0.4954 6.5655 C.3 1 UNCH 0.3691 6 C3 5.9751 0.7697 8.9234 C.3 1 UNCH 0.3691 7 C4 6.7755 1.9992 9.4524 C.3 1 UNCH 0.3895 8 C5 6.3258 2.3196 7.3399 C.2 1 UNCH 0.6410 9 C6 6.2414 2.4847 10.7820 C.2 1 UNCH -0.1435 10 C7 6.5728 1.7927 11.9583 C.2 1 UNCH -0.1500 11 C8 6.0683 2.2046 13.1934 C.2 1 UNCH -0.1500 12 C9 5.2256 3.3113 13.2686 C.2 1 UNCH -0.1500 13 C10 4.8886 4.0076 12.1100 C.2 1 UNCH -0.1500 14 C11 5.3921 3.5965 10.8744 C.2 1 UNCH -0.1500 15 H1 4.4442 1.3135 4.6274 H 1 UNCH 0.0000 16 H2 6.1374 0.7572 4.6847 H 1 UNCH 0.0000 17 H3 5.1559 -0.5869 6.4265 H 1 UNCH 0.0000 18 H4 4.0602 0.7173 6.9273 H 1 UNCH 0.0000 19 H5 4.9307 0.7885 9.2578 H 1 UNCH 0.0000 20 H6 6.4338 -0.1764 9.2265 H 1 UNCH 0.0000 21 H7 7.8346 1.7318 9.5739 H 1 UNCH 0.0000 22 H8 7.2346 0.9301 11.9212 H 1 UNCH 0.1500 23 H9 6.3368 1.6651 14.0978 H 1 UNCH 0.1500 24 H10 4.8363 3.6357 14.2298 H 1 UNCH 0.1500 25 H11 4.2374 4.8760 12.1658 H 1 UNCH 0.1500 26 H12 5.1237 4.1569 9.9805 H 1 UNCH 0.1500 @BOND 1 1 4 1 2 1 8 1 3 2 5 1 4 2 6 1 5 2 8 am 6 3 7 1 7 3 8 2 8 4 5 1 9 4 15 1 10 4 16 1 11 5 17 1 12 5 18 1 13 6 7 1 14 6 19 1 15 6 20 1 16 7 9 1 17 7 21 1 18 9 10 2 19 9 14 1 20 10 11 1 21 10 22 1 22 11 12 2 23 11 23 1 24 12 13 1 25 12 24 1 26 13 14 2 27 13 25 1 28 14 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT RAC-6-PHENYL-2,3,5,6-TETRAHYDROIMIDAZO(2,1-B)THIAZOLE (FOR @MOLECULE QUICNA01 16 16 1 0 0 SMALL USER_CHARGES @ATOM 1 C2 -1.8005 1.5124 0.8734 C.2 1 QUIC 0.1820 2 C3 -2.5948 1.6221 2.0065 C.2 1 QUIC -0.1790 3 C4 -1.9655 1.6978 3.2643 C.2 1 QUIC -0.1500 4 C5 -0.5783 1.6969 3.3690 C.2 1 QUIC -0.1500 5 C6 0.1656 1.6313 2.2037 C.2 1 QUIC 0.2110 6 C7 -2.1453 1.3256 -0.5684 C.2 1 QUIC 0.9790 7 C8 -4.0722 1.7466 1.9420 C.2 1 QUIC 0.9790 8 H1 -2.5912 1.7751 4.1541 H 1 QUIC 0.1500 9 H2 -0.1004 1.7629 4.3399 H 1 QUIC 0.1500 10 H3 1.2463 1.6408 2.1751 H 1 QUIC 0.1500 11 H4 0.0089 1.4963 0.1095 H 1 QUIC 0.4570 12 N1 -0.4585 1.5464 1.0345 N.2 1 QUIC -0.1790 13 O1 -1.0749 1.4369 -1.2733 O.2 1 QUIC -0.9000 14 O2 -3.2858 0.9873 -0.9682 O.3 1 QUIC -0.9000 15 O3 -4.5051 2.8504 1.4995 O.2 1 QUIC -0.9000 16 O4 -4.7252 0.8131 2.4974 O.3 1 QUIC -0.9000 @BOND 1 1 12 1 2 1 6 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 8 1 7 3 4 2 8 4 9 1 9 4 5 1 10 5 12 2 11 5 10 1 12 6 14 1 13 6 13 2 14 7 16 1 15 7 15 2 16 11 12 1 @SUBSTRUCTURE 1 QUIC 1 @COMMENT COMMENT QUINOLINIC ACID (NEUTRON STUDY) PYRIDINE-2,3-DICARBOXYLIC A @MOLECULE SABNOY 30 30 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 15.0151 0.4670 -0.2791 N.3 1 UNCH -0.5390 2 C1 15.6679 0.1130 -1.4245 C.2 1 UNCH 0.6900 3 N2 14.9039 0.0981 -2.5521 N.3 1 UNCH -0.4900 4 C2 13.5749 0.4046 -2.6026 C.2 1 UNCH 0.6156 5 C3 12.8960 0.7904 -1.3107 C.2 1 UNCH 0.1144 6 C4 13.6860 0.7916 -0.2261 C.2 1 UNCH -0.0410 7 N3 11.5513 1.0887 -1.4297 N.3 1 UNCH -0.5500 8 C5 10.5773 1.4733 -0.5472 C.2 1 UNCH 0.6500 9 N4 9.3335 1.7286 -0.7757 N.2 1 UNCH -0.6610 10 C6 8.8546 1.6215 -2.0453 C.2 1 UNCH 0.9310 11 O1 7.5320 1.9341 -2.0519 O.3 1 UNCH -0.4300 12 C7 6.9207 1.8555 -3.3379 C.3 1 UNCH 0.2800 13 O2 9.4935 1.2972 -3.0383 O.2 1 UNCH -0.5700 14 C8 10.1029 1.9849 1.7476 C.3 1 UNCH 0.2800 15 C9 10.8453 2.0385 3.0687 C.3 1 UNCH 0.0000 16 O3 12.9390 0.3725 -3.6547 O.2 1 UNCH -0.5700 17 O4 16.8601 -0.1714 -1.4331 O.2 1 UNCH -0.5700 18 O5 11.0384 1.5860 0.7302 O.3 1 UNCH -0.4300 19 H1 15.5789 0.4798 0.5637 H 1 UNCH 0.3700 20 H2 15.3569 -0.1593 -3.4144 H 1 UNCH 0.3700 21 H3 13.3217 1.0497 0.7612 H 1 UNCH 0.1500 22 H4 11.2292 0.9961 -2.4016 H 1 UNCH 0.4000 23 H5 5.8663 2.1245 -3.2292 H 1 UNCH 0.0000 24 H6 7.3879 2.5634 -4.0298 H 1 UNCH 0.0000 25 H7 6.9778 0.8348 -3.7292 H 1 UNCH 0.0000 26 H8 9.2907 1.2525 1.8102 H 1 UNCH 0.0000 27 H9 9.6994 2.9754 1.5106 H 1 UNCH 0.0000 28 H10 11.2768 1.0609 3.3081 H 1 UNCH 0.0000 29 H11 11.6772 2.7485 3.0146 H 1 UNCH 0.0000 30 H12 10.1767 2.3383 3.8804 H 1 UNCH 0.0000 @BOND 1 1 2 am 2 1 6 1 3 1 19 1 4 2 3 am 5 2 17 2 6 3 4 am 7 3 20 1 8 4 5 1 9 4 16 2 10 5 6 2 11 5 7 1 12 6 21 1 13 7 8 am 14 7 22 1 15 8 9 2 16 8 18 1 17 9 10 am 18 10 11 1 19 10 13 2 20 11 12 1 21 12 23 1 22 12 24 1 23 12 25 1 24 14 15 1 25 14 18 1 26 14 26 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-(1-(3-METHOXYCARBONYL-O-ETHYLPSEUDOUREIDO))URACIL @MOLECULE SACXAV 35 36 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 10.1523 1.9196 4.9868 S.3 1 UNCH -0.3315 2 N1 9.6160 -0.0364 3.1665 N.2 1 UNCH -0.6200 3 N2 8.9848 -2.3216 3.6761 N.2 1 UNCH -0.5670 4 N3 9.4474 -0.7140 6.8320 N.2 1 UNCH -0.5653 5 N4 8.8837 -2.7190 6.0581 N.3 1 UNCH 0.0332 6 C1 9.2624 -1.2978 2.8457 C.2 1 UNCH 0.4700 7 C2 9.0963 -1.9417 4.9570 C.2 1 UNCH 0.1054 8 C3 9.4455 -0.6938 5.4491 C.2 1 UNCH 0.2272 9 C4 9.7151 0.2825 4.4837 C.2 1 UNCH 0.4115 10 C5 9.1053 -1.9414 7.1604 C.2 1 UNCH 0.0365 11 C6 11.1240 2.4778 3.5485 C.3 1 UNCH 0.2300 12 C7 12.4972 1.8084 3.4976 C.3 1 UNCH 0.0000 13 C8 13.3119 2.3243 2.3081 C.3 1 UNCH 0.0000 14 C9 14.6889 1.6611 2.2472 C.3 1 UNCH 0.0000 15 C10 15.5022 2.1759 1.0586 C.3 1 UNCH 0.0000 16 C11 16.8781 1.5130 0.9976 C.3 1 UNCH 0.0000 17 C12 17.6899 2.0220 -0.1828 C.3 1 UNCH 0.0000 18 H1 9.1929 -1.5148 1.7833 H 1 UNCH 0.1500 19 H2 9.0029 -2.3212 8.1688 H 1 UNCH 0.1500 20 H3 8.6114 -3.6901 6.0430 H 1 UNCH 0.2700 21 H4 10.5636 2.3147 2.6221 H 1 UNCH 0.0000 22 H5 11.2523 3.5609 3.6530 H 1 UNCH 0.0000 23 H6 12.3932 0.7204 3.4119 H 1 UNCH 0.0000 24 H7 13.0470 2.0112 4.4253 H 1 UNCH 0.0000 25 H8 13.4310 3.4117 2.3881 H 1 UNCH 0.0000 26 H9 12.7672 2.1257 1.3770 H 1 UNCH 0.0000 27 H10 15.2335 1.8592 3.1784 H 1 UNCH 0.0000 28 H11 14.5697 0.5737 2.1673 H 1 UNCH 0.0000 29 H12 14.9575 1.9782 0.1273 H 1 UNCH 0.0000 30 H13 15.6216 3.2633 1.1383 H 1 UNCH 0.0000 31 H14 16.7644 0.4259 0.9137 H 1 UNCH 0.0000 32 H15 17.4285 1.7111 1.9246 H 1 UNCH 0.0000 33 H16 18.6697 1.5349 -0.2072 H 1 UNCH 0.0000 34 H17 17.8494 3.1027 -0.1124 H 1 UNCH 0.0000 35 H18 17.1816 1.8103 -1.1290 H 1 UNCH 0.0000 @BOND 1 1 9 1 2 1 11 1 3 2 6 2 4 2 9 1 5 3 6 am 6 3 7 2 7 4 8 1 8 4 10 2 9 5 7 am 10 5 10 am 11 5 20 1 12 6 18 1 13 7 8 1 14 8 9 2 15 10 19 1 16 11 12 1 17 11 21 1 18 11 22 1 19 12 13 1 20 12 23 1 21 12 24 1 22 13 14 1 23 13 25 1 24 13 26 1 25 14 15 1 26 14 27 1 27 14 28 1 28 15 16 1 29 15 29 1 30 15 30 1 31 16 17 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 17 35 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 6-N-HEPTYLMERCAPTOPURINE (AT 123 DEG.K) @MOLECULE SADXAW 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -0.8116 3.9810 3.1008 O.2 1 UNCH -0.5700 2 O2 3.1700 -0.7097 0.0259 O.2 1 UNCH -0.5700 3 O3 5.1264 2.4706 2.6094 O.2 1 UNCH -0.5700 4 N1 2.8452 2.4909 2.3176 N.3 1 UNCH -0.2290 5 N2 1.8631 0.8705 0.9448 N.2 1 UNCH -0.6610 6 N3 4.2026 0.9688 1.1611 N.3 1 UNCH -0.4201 7 N4 0.5040 2.4145 1.9938 N.3 1 UNCH -0.4201 8 C1 1.7639 1.8879 1.7240 C.2 1 UNCH 0.5700 9 C2 1.4838 4.0781 3.4519 C.2 1 UNCH -0.1356 10 C3 4.1216 2.0082 2.0602 C.2 1 UNCH 0.6900 11 C4 0.2826 3.4930 2.8361 C.2 1 UNCH 0.6156 12 C5 5.5027 0.4016 0.8603 C.3 1 UNCH 0.3001 13 C6 3.0831 0.3283 0.6764 C.2 1 UNCH 0.8410 14 C7 2.6805 3.5647 3.1718 C.2 1 UNCH -0.0410 15 C8 -0.6557 1.7946 1.3691 C.3 1 UNCH 0.3001 16 H1 3.5788 3.9883 3.6158 H 1 UNCH 0.1500 17 H2 1.3436 4.9195 4.1182 H 1 UNCH 0.1500 18 H3 5.5160 -0.0279 -0.1460 H 1 UNCH 0.0000 19 H4 6.2887 1.1593 0.9287 H 1 UNCH 0.0000 20 H5 5.7091 -0.3910 1.5866 H 1 UNCH 0.0000 21 H6 -0.7155 0.7494 1.6901 H 1 UNCH 0.0000 22 H7 -0.5321 1.8194 0.2814 H 1 UNCH 0.0000 23 H8 -1.5904 2.2978 1.6291 H 1 UNCH 0.0000 @BOND 1 1 11 2 2 2 13 2 3 3 10 2 4 4 8 am 5 4 10 am 6 4 14 1 7 5 8 2 8 5 13 am 9 6 10 am 10 6 12 1 11 6 13 am 12 7 8 am 13 7 11 am 14 7 15 1 15 9 11 1 16 9 14 2 17 9 17 1 18 12 18 1 19 12 19 1 20 12 20 1 21 14 16 1 22 15 21 1 23 15 22 1 24 15 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3,9-DIMETHYL-2H-PYRIMIDO(1,2-A)(1,3,5)-TRIAZINE-2,4,8(3H,9H @MOLECULE SAFFOU 14 15 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.9857 0.5170 6.2920 S.3 1 SAFF -0.0800 2 N1 3.7587 1.9861 5.1193 N.2 1 SAFF -0.5653 3 C1 2.5158 2.5390 4.8480 C.2 1 SAFF 0.2272 4 C2 1.4387 1.8762 5.4017 C.2 1 SAFF -0.1100 5 C3 3.5998 0.9187 5.8709 C.2 1 SAFF 0.2281 6 C1B 2.4400 3.7490 4.0188 C.2 1 SAFF 0.2272 7 N1B 1.1971 4.3019 3.7475 N.2 1 SAFF -0.5653 8 C2B 3.5171 4.4118 3.4650 C.2 1 SAFF -0.1100 9 C3B 1.3560 5.3693 2.9959 C.2 1 SAFF 0.2281 10 S1B 2.9701 5.7710 2.5747 S.3 1 SAFF -0.0800 11 H1 0.3897 2.1244 5.3236 H 1 SAFF 0.1500 12 H2 4.4358 0.3207 6.2096 H 1 SAFF 0.1500 13 H3 4.5661 4.1635 3.5432 H 1 SAFF 0.1500 14 H4 0.5200 5.9673 2.6572 H 1 SAFF 0.1500 @BOND 1 1 5 1 2 1 4 1 3 2 5 2 4 2 3 1 5 3 6 1 6 3 4 2 7 4 11 1 8 5 12 1 9 6 8 2 10 6 7 1 11 7 9 2 12 8 13 1 13 8 10 1 14 9 14 1 15 9 10 1 @SUBSTRUCTURE 1 SAFF 1 @COMMENT COMMENT 4,4'-BITHIAZOLE @MOLECULE SAFFUA 14 15 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.1548 4.2045 0.3619 S.3 1 UNCH -0.0800 2 S2 2.8268 6.3276 3.9639 S.3 1 UNCH -0.0800 3 N1 4.6654 4.0694 2.8828 N.2 1 UNCH -0.5653 4 N2 2.3161 6.4627 1.4430 N.2 1 UNCH -0.5653 5 C1 3.9427 4.7277 1.9929 C.2 1 UNCH 0.3781 6 C2 5.2820 3.0275 0.8883 C.2 1 UNCH -0.1100 7 C3 5.4265 3.1033 2.2551 C.2 1 UNCH 0.0772 8 C4 3.0388 5.8044 2.3329 C.2 1 UNCH 0.3781 9 C5 1.6996 7.5045 3.4376 C.2 1 UNCH -0.1100 10 C6 1.5551 7.4288 2.0707 C.2 1 UNCH 0.0772 11 H1 5.7692 2.3581 0.1943 H 1 UNCH 0.1500 12 H2 6.0778 2.4738 2.8495 H 1 UNCH 0.1500 13 H3 1.2124 8.1740 4.1315 H 1 UNCH 0.1500 14 H4 0.9037 8.0583 1.4763 H 1 UNCH 0.1500 @BOND 1 1 5 1 2 1 6 1 3 2 8 1 4 2 9 1 5 3 5 2 6 3 7 1 7 4 8 2 8 4 10 1 9 5 8 1 10 6 7 2 11 6 11 1 12 7 12 1 13 9 10 2 14 9 13 1 15 10 14 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,2'-BITHIAZOLE @MOLECULE SAFKAL 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.2160 2.3909 2.5230 C.2 1 SAFK 0.1784 2 C2 2.8675 1.3735 3.5158 C.2 1 SAFK 0.7200 3 N1 2.7814 2.5178 1.1767 N.2 1 SAFK 0.8750 4 N2 4.0319 3.3252 2.9432 N.1 1 SAFK 0.3566 5 N3 4.7470 4.1233 3.3379 N.2 1 SAFK -0.3700 6 O1 1.9985 1.6460 0.7864 O.3 1 SAFK -0.5200 7 O2 3.2091 3.4655 0.5089 O.2 1 SAFK -0.5200 8 O3 1.9756 1.5081 4.3238 O.2 1 SAFK -0.5700 9 O4 3.6701 0.3136 3.4349 O.3 1 SAFK -0.6500 10 H1 3.3553 -0.3129 4.1231 H 1 SAFK 0.5000 @BOND 1 1 4 2 2 1 3 am 3 1 2 1 4 2 9 1 5 2 8 2 6 3 7 2 7 3 6 1 8 4 5 2 9 9 10 1 @SUBSTRUCTURE 1 SAFK 1 @COMMENT COMMENT NITRODIAZOACETIC ACID (AT -60 DEG.C) @MOLECULE SAHSOJ 36 37 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.0709 9.3139 -0.2220 N.3 1 SAHS -0.3940 2 C1 0.6322 7.9927 -0.2012 C.2 1 SAHS -0.1410 3 C2 -0.3768 7.8023 0.6645 C.2 1 SAHS -0.0372 4 C3 -0.7911 9.1026 1.2903 C.3 1 SAHS 0.1382 5 C4 0.1939 10.0965 0.6861 C.3 1 SAHS 0.2250 6 C5 -0.1822 10.9672 -0.5429 C.3 1 SAHS 0.0530 7 C6 0.8401 10.1105 -1.3119 C.2 1 SAHS 0.5770 8 C7 0.1671 12.4397 -0.4357 C.3 1 SAHS 0.2800 9 C8 -0.1224 13.1639 -1.7432 C.3 1 SAHS 0.0000 10 C9 1.2450 6.9138 -1.1282 C.2 1 SAHS 1.0500 11 C10 0.0859 5.1256 1.1960 C.3 1 SAHS 0.2300 12 C11 -0.4086 3.8687 1.9192 C.3 1 SAHS 0.3691 13 C12 -1.3630 3.2493 4.1342 C.2 1 SAHS 0.4400 14 O1 1.2820 10.1338 -2.4383 O.2 1 SAHS -0.5700 15 O2 -0.6371 13.0188 0.5962 O.3 1 SAHS -0.6800 16 S1 -1.2502 6.3672 1.0483 S.3 1 SAHS -0.3310 17 O3 0.5084 6.5384 -2.0833 O.3 1 SAHS -0.9000 18 O4 2.3794 6.4887 -0.7591 O.2 1 SAHS -0.9000 19 N2 -0.8749 4.1757 3.2679 N.3 1 SAHS -0.8191 20 N3 -1.1772 1.9795 4.1303 N.2 1 SAHS -0.8500 21 H1 -1.8266 9.3636 1.0483 H 1 SAHS 0.0000 22 H2 -0.6789 9.0612 2.3795 H 1 SAHS 0.0000 23 H3 0.7903 10.6161 1.4481 H 1 SAHS 0.0000 24 H4 -1.2078 10.7985 -0.8977 H 1 SAHS 0.0000 25 H5 1.2175 12.5789 -0.1553 H 1 SAHS 0.0000 26 H6 0.0893 14.2340 -1.6450 H 1 SAHS 0.0000 27 H7 0.4774 12.7665 -2.5670 H 1 SAHS 0.0000 28 H8 -1.1804 13.0748 -2.0145 H 1 SAHS 0.0000 29 H9 0.9265 5.5607 1.7472 H 1 SAHS 0.0000 30 H10 0.4232 4.8300 0.2002 H 1 SAHS 0.0000 31 H11 -1.2172 3.3963 1.3484 H 1 SAHS 0.0000 32 H12 0.4190 3.1523 1.9739 H 1 SAHS 0.0000 33 H13 -1.9803 3.7007 4.9298 H 1 SAHS 0.0600 34 H14 -0.4134 13.9648 0.6368 H 1 SAHS 0.4000 35 H15 -1.3266 5.0887 3.3085 H 1 SAHS 0.4000 36 H16 -0.5656 1.7369 3.3483 H 1 SAHS 0.4000 @BOND 1 1 2 1 2 1 5 1 3 1 7 am 4 2 3 2 5 2 10 1 6 3 4 1 7 3 16 1 8 4 5 1 9 4 21 1 10 4 22 1 11 5 6 1 12 5 23 1 13 6 7 1 14 6 8 1 15 6 24 1 16 7 14 2 17 8 9 1 18 8 15 1 19 8 25 1 20 9 26 1 21 9 27 1 22 9 28 1 23 10 17 1 24 10 18 2 25 11 12 1 26 11 16 1 27 11 29 1 28 11 30 1 29 12 19 1 30 12 31 1 31 12 32 1 32 13 19 am 33 13 20 2 34 13 33 1 35 15 34 1 36 19 35 1 37 20 36 1 @SUBSTRUCTURE 1 SAHS 1 @COMMENT COMMENT 6-(1-HYDROXYETHYL)-3-(2-(IMINIOMETHYLAMINO)ETHYLTHIO)-7-OXO @MOLECULE SAHSUP 27 27 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.5494 7.9857 3.8546 C.2 1 SAHS -0.1790 2 C2 6.9956 9.0591 3.1239 C.2 1 SAHS 0.1015 3 C3 6.6913 8.8797 1.7613 C.2 1 SAHS -0.1500 4 C4 6.9053 7.6554 1.1268 C.2 1 SAHS -0.1500 5 C5 7.4305 6.5897 1.8448 C.2 1 SAHS -0.1500 6 C6 7.7467 6.7544 3.1929 C.2 1 SAHS -0.1500 7 C7 7.8979 8.0492 5.3171 C.2 1 SAHS 0.9790 8 O1 8.2856 9.1570 5.8184 O.2 1 SAHS -0.9000 9 O2 7.6399 7.0208 6.0237 O.3 1 SAHS -0.9000 10 S1 6.6584 10.6981 3.7758 S.3 1 SAHS -0.3315 11 C8 4.9855 10.4733 4.4800 C.3 1 SAHS 0.2300 12 C9 4.8581 9.4672 5.6242 C.3 1 SAHS 0.4895 13 C10 6.1034 8.8992 7.6912 C.2 1 SAHS 0.5588 14 N1 5.9438 9.6047 6.5932 N.2 1 SAHS -0.7939 15 N2 5.2418 8.0597 8.2185 N.3 1 SAHS -0.7544 16 H1 6.2910 9.7041 1.1747 H 1 SAHS 0.1500 17 H2 6.6689 7.5393 0.0729 H 1 SAHS 0.1500 18 H3 7.6031 5.6320 1.3616 H 1 SAHS 0.1500 19 H4 8.1588 5.9132 3.7514 H 1 SAHS 0.1500 20 H5 4.2880 10.2145 3.6763 H 1 SAHS 0.0000 21 H6 4.6878 11.4594 4.8533 H 1 SAHS 0.0000 22 H7 4.8691 8.4440 5.2334 H 1 SAHS 0.0000 23 H8 3.9023 9.6141 6.1389 H 1 SAHS 0.0000 24 H9 7.0673 8.9888 8.1813 H 1 SAHS 0.1500 25 H10 6.8550 9.9883 6.2576 H 1 SAHS 0.4500 26 H11 5.5360 7.4996 9.0083 H 1 SAHS 0.4500 27 H12 4.3847 7.8273 7.7457 H 1 SAHS 0.4500 @BOND 1 1 7 1 2 1 6 2 3 1 2 1 4 2 10 1 5 2 3 2 6 3 16 1 7 3 4 1 8 4 17 1 9 4 5 2 10 5 18 1 11 5 6 1 12 6 19 1 13 7 9 1 14 7 8 2 15 10 11 1 16 11 21 1 17 11 20 1 18 11 12 1 19 12 23 1 20 12 22 1 21 12 14 1 22 13 24 1 23 13 15 am 24 13 14 2 25 14 25 1 26 15 27 1 27 15 26 1 @SUBSTRUCTURE 1 SAHS 1 @COMMENT COMMENT 2-(2-(IMINIOMETHYLAMINO)ETHYLTHIO)BENZOATE @MOLECULE SAKGUG 35 39 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 4.9050 12.6791 -0.7502 CL 1 UNCH -0.1400 2 CL2 5.2604 15.4684 -2.3851 CL 1 UNCH -0.1400 3 O1 6.0818 10.4890 -2.4639 O.2 1 UNCH -0.5700 4 O2 6.6313 14.8016 -4.9917 O.2 1 UNCH -0.5700 5 N1 10.2774 14.3512 -3.9127 N.1 1 UNCH -0.5571 6 N2 9.8438 10.9479 -1.9179 N.1 1 UNCH -0.5571 7 C1 7.9127 11.7788 -4.8679 C.3 1 UNCH 0.0640 8 C2 6.7076 11.4069 -5.7643 C.2 1 UNCH -0.0320 9 C3 5.3383 11.6462 -5.6538 C.2 1 UNCH -0.1500 10 C4 4.4644 11.1776 -6.6431 C.2 1 UNCH -0.1500 11 C5 4.9433 10.4690 -7.7480 C.2 1 UNCH -0.1500 12 C6 6.3055 10.2170 -7.8819 C.2 1 UNCH -0.1500 13 C7 7.1717 10.6829 -6.8987 C.2 1 UNCH 0.0000 14 C8 8.6208 10.5394 -6.8285 C.2 1 UNCH 0.0000 15 C9 9.4745 9.9053 -7.7247 C.2 1 UNCH -0.1500 16 C10 10.8405 9.8906 -7.4528 C.2 1 UNCH -0.1500 17 C11 11.3359 10.5039 -6.2987 C.2 1 UNCH -0.1500 18 C12 10.4748 11.1416 -5.3980 C.2 1 UNCH -0.1500 19 C13 9.1030 11.1692 -5.6492 C.2 1 UNCH -0.0320 20 C14 7.8434 11.7850 -3.3473 C.3 1 UNCH 0.1050 21 C15 6.5517 11.6031 -2.6402 C.2 1 UNCH 0.5556 22 C16 5.9020 12.8483 -2.1481 C.2 1 UNCH 0.1544 23 C17 6.0483 13.9968 -2.8213 C.2 1 UNCH 0.1544 24 C18 6.8618 14.0371 -4.0669 C.2 1 UNCH 0.5556 25 C19 8.0110 13.0997 -4.1179 C.3 1 UNCH 0.1050 26 C20 8.9513 11.2903 -2.5731 C.1 1 UNCH 0.4521 27 C21 9.2701 13.7925 -4.0396 C.1 1 UNCH 0.4521 28 H1 4.8976 12.1868 -4.8273 H 1 UNCH 0.1500 29 H2 3.3961 11.3667 -6.5528 H 1 UNCH 0.1500 30 H3 4.2486 10.1135 -8.5056 H 1 UNCH 0.1500 31 H4 6.6708 9.6660 -8.7426 H 1 UNCH 0.1500 32 H5 9.0982 9.4268 -8.6229 H 1 UNCH 0.1500 33 H6 11.5259 9.4004 -8.1403 H 1 UNCH 0.1500 34 H7 12.4055 10.4858 -6.0971 H 1 UNCH 0.1500 35 H8 10.9183 11.6002 -4.5192 H 1 UNCH 0.1500 @BOND 1 1 22 1 2 2 23 1 3 3 21 2 4 4 24 2 5 5 27 3 6 6 26 3 7 7 8 1 8 7 19 1 9 7 20 1 10 7 25 1 11 8 9 2 12 8 13 1 13 9 10 1 14 9 28 1 15 10 11 2 16 10 29 1 17 11 12 1 18 11 30 1 19 12 13 2 20 12 31 1 21 13 14 1 22 14 15 2 23 14 19 1 24 15 16 1 25 15 32 1 26 16 17 2 27 16 33 1 28 17 18 1 29 17 34 1 30 18 19 2 31 18 35 1 32 20 21 1 33 20 25 1 34 20 26 1 35 21 22 1 36 22 23 2 37 23 24 1 38 24 25 1 39 25 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3',4'-DICHLORO-1',6'-DICYANOSPIRO(FLUORENE-9,7'-(3')NORCARE @MOLECULE SALVEG 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.5829 1.5740 -0.1310 S.2 1 SALV 0.3685 2 O1 1.0851 2.7520 0.6489 O.2 1 SALV -0.5000 3 O2 2.4235 -2.8789 0.2265 O.2 1 SALV -0.5700 4 O3 -0.6690 -0.1875 -1.7699 O.2 1 SALV -0.5700 5 N1 2.9058 0.8892 0.6292 N.3 1 SALV -0.6920 6 N2 0.9231 -1.7005 -1.0593 N.3 1 SALV -0.4201 7 C1 1.6838 -1.9223 0.0525 C.2 1 SALV 0.5690 8 C2 1.3820 -0.8554 1.0797 C.3 1 SALV 0.0610 9 C3 2.5691 -0.0955 1.6639 C.3 1 SALV 0.2700 10 C4 0.5383 0.1460 0.2998 C.3 1 SALV 0.2545 11 C5 0.1625 -0.5722 -0.9611 C.2 1 SALV 0.5690 12 C6 0.8739 -2.6084 -2.1811 C.3 1 SALV 0.3001 13 C7 3.7814 -0.9278 2.1404 C.3 1 SALV 0.0000 14 C8 3.3712 -1.9327 3.2238 C.3 1 SALV 0.0000 15 C9 4.9028 -0.0391 2.6979 C.3 1 SALV 0.0000 16 H1 3.5523 1.5767 1.0181 H 1 SALV 0.3600 17 H2 0.7798 -1.3257 1.8668 H 1 SALV 0.0000 18 H3 2.1967 0.4679 2.5329 H 1 SALV 0.0000 19 H4 -0.3472 0.4722 0.8518 H 1 SALV 0.0000 20 H5 0.5079 -2.0969 -3.0752 H 1 SALV 0.0000 21 H6 0.1925 -3.4267 -1.9299 H 1 SALV 0.0000 22 H7 1.8682 -3.0240 -2.3678 H 1 SALV 0.0000 23 H8 4.2059 -1.4829 1.2955 H 1 SALV 0.0000 24 H9 4.2354 -2.5184 3.5560 H 1 SALV 0.0000 25 H10 2.6209 -2.6403 2.8606 H 1 SALV 0.0000 26 H11 2.9554 -1.4212 4.0988 H 1 SALV 0.0000 27 H12 5.7233 -0.6498 3.0904 H 1 SALV 0.0000 28 H13 4.5377 0.5980 3.5106 H 1 SALV 0.0000 29 H14 5.3262 0.6050 1.9210 H 1 SALV 0.0000 @BOND 1 1 2 2 2 1 5 1 3 1 10 1 4 3 7 2 5 4 11 2 6 5 9 1 7 5 16 1 8 6 7 am 9 6 11 am 10 6 12 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 17 1 15 9 13 1 16 9 18 1 17 10 11 1 18 10 19 1 19 12 20 1 20 12 21 1 21 12 22 1 22 13 14 1 23 13 15 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 15 29 1 @SUBSTRUCTURE 1 SALV 1 @COMMENT COMMENT 4-ISOPROPYL-7-METHYL-6,8-DIOXO-2-THIA-3,7-DIAZABICYCLO(3.3. @MOLECULE SAMFUH 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 11.5071 2.9850 1.9858 S.2 1 SAMF -0.7500 2 S2 11.8567 0.5080 3.6302 S.3 1 SAMF -0.7500 3 S3 10.9607 3.6677 5.3954 S.1 1 SAMF 0.8491 4 C1 11.7733 2.2164 3.4896 C.2 1 SAMF 0.4270 5 N1 12.1148 2.9289 4.5780 N.3 1 SAMF -0.4671 6 O1 10.5135 4.9599 4.8663 O.2 1 SAMF -0.6500 7 O2 11.2295 3.7316 6.8391 O.2 1 SAMF -0.6500 8 C2 9.4305 2.6838 5.3682 C.2 1 SAMF -0.0090 9 C3 8.4362 2.9782 4.4341 C.2 1 SAMF -0.1500 10 C4 7.2478 2.2479 4.4448 C.2 1 SAMF -0.1500 11 C5 7.0551 1.2395 5.3929 C.2 1 SAMF -0.1500 12 C6 8.0511 0.9579 6.3319 C.2 1 SAMF -0.1500 13 C7 9.2420 1.6845 6.3249 C.2 1 SAMF -0.1500 14 H1 8.6109 3.7529 3.6921 H 1 SAMF 0.1500 15 H2 6.4875 2.4589 3.7007 H 1 SAMF 0.1500 16 H3 6.1370 0.6622 5.3881 H 1 SAMF 0.1500 17 H4 7.9140 0.1647 7.0585 H 1 SAMF 0.1500 18 H5 10.0344 1.4691 7.0352 H 1 SAMF 0.1500 @BOND 1 1 4 2 2 2 4 1 3 3 8 1 4 3 7 2 5 3 6 2 6 3 5 1 7 4 5 1 8 8 13 1 9 8 9 2 10 9 14 1 11 9 10 1 12 10 15 1 13 10 11 2 14 11 16 1 15 11 12 1 16 12 17 1 17 12 13 2 18 13 18 1 @SUBSTRUCTURE 1 SAMF 1 @COMMENT COMMENT DI-POTASSIUM N-PHENYLSULFONYL-DITHIOCARBIMATE DIHYDRATE @MOLECULE SAMXUZ 33 33 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 5.7317 3.4201 0.7165 P 1 SAMX 1.3482 2 S1 7.2309 4.2311 1.6818 S.2 1 SAMX -0.6773 3 S2 4.5880 -0.5750 1.5608 S.2 1 SAMX -0.3800 4 N1 5.0303 2.0992 1.5664 N.3 1 SAMX -0.6161 5 N2 5.7411 1.0558 -0.3199 N.3 1 SAMX -0.4691 6 N3 4.4427 4.3718 0.3013 N.3 1 SAMX -0.8079 7 C1 5.1333 0.8777 0.9247 C.2 1 SAMX 0.5000 8 C2 6.1399 2.3450 -0.6311 C.2 1 SAMX -0.0380 9 C3 4.4898 2.2752 2.9038 C.3 1 SAMX 0.3001 10 C4 5.9950 -0.0366 -1.2644 C.3 1 SAMX 0.3001 11 C5 6.7547 2.7348 -1.7577 C.2 1 SAMX -0.3000 12 C6 3.2050 3.8429 -0.2640 C.3 1 SAMX 0.2700 13 C7 3.1330 4.0027 -1.7772 C.3 1 SAMX 0.0000 14 C8 4.4190 5.8170 0.4964 C.3 1 SAMX 0.2700 15 C9 3.9119 6.1951 1.8814 C.3 1 SAMX 0.0000 16 H1 4.4111 3.3389 3.1372 H 1 SAMX 0.0000 17 H2 5.1536 1.7908 3.6254 H 1 SAMX 0.0000 18 H3 3.4931 1.8295 2.9636 H 1 SAMX 0.0000 19 H4 5.6119 -0.9983 -0.9214 H 1 SAMX 0.0000 20 H5 7.0756 -0.1361 -1.4108 H 1 SAMX 0.0000 21 H6 5.5080 0.1943 -2.2176 H 1 SAMX 0.0000 22 H7 7.0346 3.7763 -1.8919 H 1 SAMX 0.1500 23 H8 7.0057 2.0580 -2.5649 H 1 SAMX 0.1500 24 H9 3.0932 2.7805 -0.0267 H 1 SAMX 0.0000 25 H10 2.3350 4.3291 0.1938 H 1 SAMX 0.0000 26 H11 2.1871 3.5947 -2.1486 H 1 SAMX 0.0000 27 H12 3.9425 3.4657 -2.2785 H 1 SAMX 0.0000 28 H13 3.1809 5.0531 -2.0796 H 1 SAMX 0.0000 29 H14 5.4180 6.2380 0.3418 H 1 SAMX 0.0000 30 H15 3.7894 6.3100 -0.2538 H 1 SAMX 0.0000 31 H16 3.9016 7.2846 1.9904 H 1 SAMX 0.0000 32 H17 4.5487 5.7887 2.6722 H 1 SAMX 0.0000 33 H18 2.8915 5.8341 2.0460 H 1 SAMX 0.0000 @BOND 1 1 8 1 2 1 6 1 3 1 4 1 4 1 2 2 5 3 7 2 6 4 9 1 7 4 7 1 8 5 10 1 9 5 8 1 10 5 7 1 11 6 14 1 12 6 12 1 13 8 11 2 14 9 18 1 15 9 17 1 16 9 16 1 17 10 21 1 18 10 20 1 19 10 19 1 20 11 23 1 21 11 22 1 22 12 25 1 23 12 24 1 24 12 13 1 25 13 28 1 26 13 27 1 27 13 26 1 28 14 30 1 29 14 29 1 30 14 15 1 31 15 33 1 32 15 32 1 33 15 31 1 @SUBSTRUCTURE 1 SAMX 1 @COMMENT COMMENT 2-DIETHYLAMINO-1,4-DIMETHYL-3-METHYLENE-2-THIOXO-1,4,2-DIAZ @MOLECULE SANKEX10 31 33 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 8.9813 3.9244 -1.1152 N.3 1 UNCH 0.3140 2 N2 10.1262 4.6461 -1.2798 N.2 1 UNCH -0.7068 3 C1 9.7208 5.9222 -1.1970 C.2 1 UNCH 0.1388 4 C2 7.4416 7.1430 -0.7795 C.2 1 UNCH 0.6416 5 C3 6.0257 6.7236 -0.5030 C.2 1 UNCH -0.1356 6 C4 5.7062 5.4159 -0.4560 C.2 1 UNCH -0.0500 7 N3 6.6125 4.3920 -0.6629 N.3 1 UNCH -0.5840 8 C5 7.8987 4.7317 -0.9009 C.2 1 UNCH -0.0676 9 C6 8.3445 6.0302 -0.9616 C.2 1 UNCH -0.0860 10 O1 7.7685 8.3215 -0.8339 O.2 1 UNCH -0.5700 11 C7 9.0011 2.4667 -1.1575 C.3 1 UNCH 0.5356 12 C8 10.0890 1.8468 -2.0165 C.3 1 UNCH 0.0000 13 C9 11.2510 1.7378 -1.0570 C.3 1 UNCH 0.2800 14 C10 10.5529 1.4638 0.2733 C.3 1 UNCH 0.2800 15 C11 11.2576 2.1320 1.4529 C.3 1 UNCH 0.2800 16 O2 12.1093 0.6753 -1.4492 O.3 1 UNCH -0.6800 17 O3 9.2036 1.9820 0.1866 O.3 1 UNCH -0.5600 18 O4 10.5831 1.7998 2.6664 O.3 1 UNCH -0.6800 19 H1 10.4478 6.7174 -1.3052 H 1 UNCH 0.1500 20 H2 5.3071 7.5150 -0.3412 H 1 UNCH 0.1500 21 H3 4.6935 5.0836 -0.2461 H 1 UNCH 0.1500 22 H4 6.2844 3.4415 -0.5039 H 1 UNCH 0.4000 23 H5 8.0126 2.1447 -1.5017 H 1 UNCH 0.0000 24 H6 9.7833 0.8432 -2.3398 H 1 UNCH 0.0000 25 H7 10.3295 2.4135 -2.9215 H 1 UNCH 0.0000 26 H8 11.8352 2.6636 -1.0390 H 1 UNCH 0.0000 27 H9 10.4632 0.3878 0.4653 H 1 UNCH 0.0000 28 H10 11.2439 3.2228 1.3603 H 1 UNCH 0.0000 29 H11 12.2949 1.7952 1.5370 H 1 UNCH 0.0000 30 H12 12.9020 0.7069 -0.8848 H 1 UNCH 0.4000 31 H13 9.6411 2.0027 2.5089 H 1 UNCH 0.4000 @BOND 1 1 2 1 2 1 8 1 3 1 11 1 4 2 3 2 5 3 9 1 6 3 19 1 7 4 5 1 8 4 9 1 9 4 10 2 10 5 6 2 11 5 20 1 12 6 7 1 13 6 21 1 14 7 8 1 15 7 22 1 16 8 9 2 17 11 12 1 18 11 17 1 19 11 23 1 20 12 13 1 21 12 24 1 22 12 25 1 23 13 14 1 24 13 16 1 25 13 26 1 26 14 15 1 27 14 17 1 28 14 27 1 29 15 18 1 30 15 28 1 31 15 29 1 32 16 30 1 33 18 31 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-(2-DEOXY-BETA-D-ERYTHRO-PENTOFURANOSYL)-1H-PYRAZOLO(3,4-B @MOLECULE SAVDOI 40 40 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.7071 5.4803 4.8785 S.2 1 SAVD 0.6040 2 O1 2.8130 6.9758 4.8785 O.2 1 SAVD -0.5000 3 C1 5.7257 4.8180 4.8785 C.3 1 SAVD 0.0000 4 O2 3.6057 4.9272 3.6616 O.3 1 SAVD -0.3320 5 C2 4.9685 5.3728 3.6309 C.3 1 SAVD 0.2800 6 C3 5.5473 5.1070 2.1960 C.3 1 SAVD 0.0000 7 C4 5.8432 3.2956 4.8785 C.3 1 SAVD 0.0000 8 C5 4.9313 6.1640 1.2412 C.3 1 SAVD 0.0000 9 C6 5.1651 3.7325 1.6097 C.3 1 SAVD 0.0000 10 C7 7.0742 5.2819 2.1594 C.3 1 SAVD 0.0000 11 H1 6.7380 5.2378 4.8785 H 1 SAVD 0.0000 12 H2 4.9780 6.4687 3.7375 H 1 SAVD 0.0000 13 H3 6.4126 2.9416 5.7383 H 1 SAVD 0.0000 14 H4 4.8669 2.8025 4.8785 H 1 SAVD 0.0000 15 H5 7.3697 6.2548 2.5679 H 1 SAVD 0.0000 16 H6 7.4539 5.2263 1.1325 H 1 SAVD 0.0000 17 H7 7.5875 4.5044 2.7329 H 1 SAVD 0.0000 18 H8 5.5275 3.6376 0.5787 H 1 SAVD 0.0000 19 H9 5.5928 2.8974 2.1641 H 1 SAVD 0.0000 20 H10 4.0792 3.5916 1.5798 H 1 SAVD 0.0000 21 H11 5.1932 7.1816 1.5529 H 1 SAVD 0.0000 22 H12 3.8382 6.0920 1.2173 H 1 SAVD 0.0000 23 H13 5.2945 6.0335 0.2151 H 1 SAVD 0.0000 24 O2G 3.6057 4.9272 6.0954 O.3 1 SAVD -0.3320 25 C2G 4.9685 5.3728 6.1262 C.3 1 SAVD 0.2800 26 H3G 6.4126 2.9416 4.0186 H 1 SAVD 0.0000 27 C3G 5.5473 5.1069 7.5610 C.3 1 SAVD 0.0000 28 H2G 4.9780 6.4687 6.0195 H 1 SAVD 0.0000 29 C5G 4.9313 6.1639 8.5159 C.3 1 SAVD 0.0000 30 C6G 5.1651 3.7324 8.1473 C.3 1 SAVD 0.0000 31 C7G 7.0742 5.2819 7.5976 C.3 1 SAVD 0.0000 32 H11G 5.1932 7.1815 8.2041 H 1 SAVD 0.0000 33 H12G 3.8382 6.0920 8.5397 H 1 SAVD 0.0000 34 H13G 5.2945 6.0335 9.5419 H 1 SAVD 0.0000 35 H8G 5.5275 3.6375 9.1783 H 1 SAVD 0.0000 36 H9G 5.5928 2.8973 7.5929 H 1 SAVD 0.0000 37 H10G 4.0792 3.5915 8.1772 H 1 SAVD 0.0000 38 H5G 7.3697 6.2548 7.1892 H 1 SAVD 0.0000 39 H6G 7.4539 5.2262 8.6245 H 1 SAVD 0.0000 40 H7G 7.5875 4.5043 7.0241 H 1 SAVD 0.0000 @BOND 1 1 24 1 2 1 4 1 3 1 2 2 4 3 25 1 5 3 11 1 6 3 7 1 7 3 5 1 8 4 5 1 9 5 12 1 10 5 6 1 11 6 10 1 12 6 9 1 13 6 8 1 14 7 26 1 15 7 14 1 16 7 13 1 17 8 23 1 18 8 22 1 19 8 21 1 20 9 20 1 21 9 19 1 22 9 18 1 23 10 17 1 24 10 16 1 25 10 15 1 26 24 25 1 27 25 28 1 28 25 27 1 29 27 31 1 30 27 30 1 31 27 29 1 32 29 34 1 33 29 33 1 34 29 32 1 35 30 37 1 36 30 36 1 37 30 35 1 38 31 40 1 39 31 39 1 40 31 38 1 @SUBSTRUCTURE 1 SAVD 1 @COMMENT COMMENT TRANS,TRANS-4,6-DI-T-BUTYL-TRANS-5-METHYL-1,3,2-DIOXATHIANE @MOLECULE SAWKEG10 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.4137 1.5396 0.3499 N.3 1 UNCH 0.7186 2 N2 0.8584 0.9704 1.4133 N.2 1 UNCH -0.7068 3 C1 0.9860 1.8764 2.4000 C.2 1 UNCH 0.2348 4 C2 1.6455 3.0391 1.9096 C.2 1 UNCH -0.1500 5 C3 1.9039 2.7814 0.5849 C.2 1 UNCH -0.3016 6 N3 1.4729 0.8960 -0.8821 N.3 1 UNCH -0.8690 7 C4 0.4857 1.6143 3.7566 C.2 1 UNCH 0.0540 8 C5 -0.1454 0.3968 4.0591 C.2 1 UNCH -0.1500 9 C6 -0.6257 0.1351 5.3454 C.2 1 UNCH -0.1500 10 C7 -0.4818 1.0885 6.3496 C.2 1 UNCH -0.1500 11 C8 0.1413 2.3018 6.0684 C.2 1 UNCH -0.1500 12 C9 0.6221 2.5637 4.7809 C.2 1 UNCH -0.1500 13 H1 1.8997 3.9427 2.4438 H 1 UNCH 0.1500 14 H2 2.3823 3.3605 -0.1906 H 1 UNCH 0.1500 15 H3 0.5251 0.6391 -1.1461 H 1 UNCH 0.3600 16 H4 1.9421 0.0041 -0.7462 H 1 UNCH 0.3600 17 H5 -0.2681 -0.3623 3.2887 H 1 UNCH 0.1500 18 H6 -1.1110 -0.8137 5.5585 H 1 UNCH 0.1500 19 H7 -0.8550 0.8858 7.3501 H 1 UNCH 0.1500 20 H8 0.2545 3.0474 6.8514 H 1 UNCH 0.1500 21 H9 1.1022 3.5208 4.5995 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 2 3 2 5 3 4 1 6 3 7 1 7 4 5 2 8 4 13 1 9 5 14 1 10 6 15 1 11 6 16 1 12 7 8 2 13 7 12 1 14 8 9 1 15 8 17 1 16 9 10 2 17 9 18 1 18 10 11 1 19 10 19 1 20 11 12 2 21 11 20 1 22 12 21 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-AMINO-3-PHENYLPYRAZOLE @MOLECULE SEBPEU01 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 4.9462 0.2508 3.5846 N.3 1 SEBP -0.7939 2 C1 5.0163 0.3040 2.2681 C.2 1 SEBP 0.6038 3 N2 6.2137 0.0141 1.7951 N.2 1 SEBP -0.7939 4 C2 7.1340 -0.2888 2.9036 C.3 1 SEBP 0.4895 5 C3 6.2481 -0.1231 4.1511 C.3 1 SEBP 0.4895 6 C4 3.8797 0.6519 1.3798 C.3 1 SEBP 0.2485 7 C5 2.5892 0.9528 2.1021 C.2 1 SEBP -0.1435 8 C6 1.6890 -0.0790 2.4051 C.2 1 SEBP -0.1500 9 C7 0.5233 0.1921 3.1220 C.2 1 SEBP -0.1500 10 C8 0.2490 1.4911 3.5444 C.2 1 SEBP -0.1500 11 C9 1.1376 2.5227 3.2488 C.2 1 SEBP -0.1500 12 C10 2.3047 2.2569 2.5322 C.2 1 SEBP -0.1500 13 H1 4.0753 0.4540 4.0699 H 1 SEBP 0.4500 14 H2 6.4065 0.0175 0.7991 H 1 SEBP 0.4500 15 H3 7.5084 -1.3104 2.7987 H 1 SEBP 0.0000 16 H4 7.9649 0.4215 2.8929 H 1 SEBP 0.0000 17 H5 6.1499 -1.0565 4.7117 H 1 SEBP 0.0000 18 H6 6.6064 0.6755 4.8059 H 1 SEBP 0.0000 19 H7 4.1586 1.5179 0.7658 H 1 SEBP 0.0000 20 H8 3.7132 -0.1719 0.6739 H 1 SEBP 0.0000 21 H9 1.8761 -1.1010 2.0802 H 1 SEBP 0.1500 22 H10 -0.1806 -0.6074 3.3447 H 1 SEBP 0.1500 23 H11 -0.6658 1.7023 4.0946 H 1 SEBP 0.1500 24 H12 0.9120 3.5376 3.5702 H 1 SEBP 0.1500 25 H13 2.9786 3.0818 2.3077 H 1 SEBP 0.1500 @BOND 1 1 13 1 2 1 5 1 3 1 2 am 4 2 6 1 5 2 3 2 6 3 14 1 7 3 4 1 8 4 16 1 9 4 15 1 10 4 5 1 11 5 18 1 12 5 17 1 13 6 20 1 14 6 19 1 15 6 7 1 16 7 12 1 17 7 8 2 18 8 21 1 19 8 9 1 20 9 22 1 21 9 10 2 22 10 23 1 23 10 11 1 24 11 24 1 25 11 12 2 26 12 25 1 @SUBSTRUCTURE 1 SEBP 1 @COMMENT COMMENT 2-BENZYL-2-IMIDAZOLINE CHLORIDE (PHARMACOLOGICAL ACTIVITITY @MOLECULE SECDAF 35 37 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.0532 -1.0753 9.6642 S.1 1 CHGB 1.4470 2 O1 3.1761 -1.6812 8.9657 O.2 1 CHGB -0.6500 3 O2 1.5620 -1.6639 10.8932 O.2 1 CHGB -0.6500 4 N1 0.8087 -0.8574 8.5533 N.3 1 CHGB -0.6847 5 C1 1.2015 -0.5387 7.1695 C.3 1 CHGB 0.3557 6 C2 -0.2711 -0.0495 9.0753 C.2 1 CHGB 0.2054 7 C3 -0.0076 1.1397 9.7061 C.2 1 CHGB -0.1784 8 C4 1.4531 1.5260 9.9040 C.2 1 CHGB 0.0284 9 O3 -0.8819 1.9548 10.1399 O.3 1 CHGB -0.8500 10 C5 1.8305 2.8735 10.0723 C.2 1 CHGB -0.1500 11 C6 3.1625 3.2477 10.2934 C.2 1 CHGB -0.1500 12 C7 4.1605 2.2792 10.3539 C.2 1 CHGB -0.1500 13 C8 3.8231 0.9395 10.1924 C.2 1 CHGB -0.1500 14 C9 2.4816 0.5881 9.9840 C.2 1 CHGB -0.0090 15 C10 -1.6667 -0.6018 8.7604 C.2 1 CHGB 0.6156 16 O4 -1.7868 -1.6007 8.0461 O.2 1 CHGB -0.5700 17 N2 -2.7061 0.0972 9.3174 N.3 1 CHGB -0.5470 18 C11 -4.0740 -0.1501 9.2540 C.2 1 CHGB 0.4270 19 N3 -4.8527 0.7652 9.8750 N.2 1 CHGB -0.6200 20 C12 -6.1894 0.5822 9.8550 C.2 1 CHGB 0.1600 21 C13 -6.8121 -0.4861 9.2381 C.2 1 CHGB -0.1500 22 C14 -6.0090 -1.4226 8.6050 C.2 1 CHGB -0.1500 23 C15 -4.6236 -1.2545 8.6128 C.2 1 CHGB -0.1500 24 H1 1.7979 -1.3546 6.7499 H 1 CHGB 0.0000 25 H2 1.7726 0.3926 7.1120 H 1 CHGB 0.0000 26 H3 0.3174 -0.4349 6.5312 H 1 CHGB 0.0000 27 H4 1.0638 3.6467 10.0389 H 1 CHGB 0.1500 28 H5 3.4059 4.2981 10.4231 H 1 CHGB 0.1500 29 H6 5.1930 2.5680 10.5241 H 1 CHGB 0.1500 30 H7 4.5926 0.1730 10.2235 H 1 CHGB 0.1500 31 H8 -2.4229 0.9443 9.8278 H 1 CHGB 0.3700 32 H9 -6.7620 1.3478 10.3690 H 1 CHGB 0.1500 33 H10 -7.8902 -0.5857 9.2528 H 1 CHGB 0.1500 34 H11 -6.4462 -2.2827 8.1080 H 1 CHGB 0.1500 35 H12 -4.0046 -1.9948 8.1219 H 1 CHGB 0.1500 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 14 1 5 4 5 1 6 4 6 1 7 5 24 1 8 5 25 1 9 5 26 1 10 6 7 2 11 6 15 1 12 7 8 1 13 7 9 1 14 8 10 2 15 8 14 1 16 10 11 1 17 10 27 1 18 11 12 2 19 11 28 1 20 12 13 1 21 12 29 1 22 13 14 2 23 13 30 1 24 15 16 2 25 15 17 am 26 17 18 am 27 17 31 1 28 18 19 2 29 18 23 1 30 19 20 1 31 20 21 2 32 20 32 1 33 21 22 1 34 21 33 1 35 22 23 2 36 22 34 1 37 23 35 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT 2-ETHANOLAMMONIUM N-(2-PYRIDYL)-2-METHYL-2H-1,2-BENZOTHIAZO @MOLECULE SEFRAW 24 26 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.2063 1.4611 2.5331 S.3 1 SEFR -0.0800 2 C1 -0.1470 0.7000 3.2430 C.2 1 SEFR 0.1660 3 N1 -0.5874 -0.5141 2.8151 N.2 1 SEFR -0.5760 4 C2 -1.6252 -0.9519 3.4494 C.2 1 SEFR 0.4500 5 N2 -2.2633 -0.2908 4.4700 N.3 1 SEFR -0.4900 6 C3 -1.8584 0.9399 4.9365 C.2 1 SEFR 0.7160 7 C4 -0.6924 1.4667 4.2556 C.2 1 SEFR -0.0860 8 C5 0.0158 2.6933 4.4575 C.2 1 SEFR -0.1810 9 C6 -0.3013 3.7686 5.4547 C.3 1 SEFR 0.1810 10 C7 0.8619 4.7612 5.6149 C.3 1 SEFR 0.0000 11 C8 1.4558 5.1687 4.2590 C.3 1 SEFR 0.0000 12 C9 2.0219 3.9585 3.4999 C.3 1 SEFR 0.1800 13 C10 1.0660 2.8080 3.5649 C.2 1 SEFR -0.1400 14 O1 -2.4522 1.5136 5.8436 O.2 1 SEFR -0.5700 15 H1 -2.0807 -1.9232 3.1993 H 1 SEFR 0.0600 16 H2 -3.0731 -0.6893 4.9200 H 1 SEFR 0.3700 17 H3 -1.1937 4.3076 5.1133 H 1 SEFR 0.0000 18 H4 -0.5335 3.3303 6.4315 H 1 SEFR 0.0000 19 H9 2.2272 4.2438 2.4619 H 1 SEFR 0.0000 20 H10 2.9727 3.6563 3.9560 H 1 SEFR 0.0000 21 H5 0.5121 5.6492 6.1533 H 1 SEFR 0.0000 22 H6 1.6504 4.3054 6.2278 H 1 SEFR 0.0000 23 H7 0.6744 5.6486 3.6557 H 1 SEFR 0.0000 24 H8 2.2484 5.9112 4.4050 H 1 SEFR 0.0000 @BOND 1 1 13 1 2 1 2 1 3 2 7 2 4 2 3 1 5 3 4 2 6 4 15 1 7 4 5 am 8 5 16 1 9 5 6 am 10 6 14 2 11 6 7 1 12 7 8 1 13 8 13 2 14 8 9 1 15 9 18 1 16 9 17 1 17 9 10 1 18 10 22 1 19 10 21 1 20 10 11 1 21 11 24 1 22 11 23 1 23 11 12 1 24 12 20 1 25 12 19 1 26 12 13 1 @SUBSTRUCTURE 1 SEFR 1 @COMMENT COMMENT 4-OXO-5,6,7,8-TETRAHYDRO-3H-BENZOTHIENO(2,3-D)PYRIMIDINE @MOLECULE SEFYIL 32 31 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -1.1063 1.3545 1.3639 S.2 1 SEFY -0.6773 2 S2 1.3547 5.3162 4.3675 S.2 1 SEFY -0.3800 3 P1 0.6315 2.1731 1.6032 P 1 SEFY 1.4757 4 O1 1.1916 2.9654 0.3115 O.3 1 SEFY -0.5512 5 O2 1.8560 1.1658 1.9148 O.3 1 SEFY -0.5512 6 N1 0.6890 3.3138 2.8370 N.3 1 SEFY -0.6860 7 C1 1.6456 4.2252 3.1329 C.2 1 SEFY 0.3790 8 C2 2.9288 4.2661 2.3470 C.3 1 SEFY 0.0610 9 C3 1.5252 2.2374 -0.8644 C.3 1 SEFY 0.2800 10 C4 3.0266 2.3510 -1.0858 C.3 1 SEFY 0.0000 11 C5 0.7522 2.8388 -2.0287 C.3 1 SEFY 0.0000 12 C6 1.8174 0.3359 3.0692 C.3 1 SEFY 0.2800 13 C7 3.0454 0.6391 3.9159 C.3 1 SEFY 0.0000 14 C8 1.8170 -1.1160 2.6129 C.3 1 SEFY 0.0000 15 H1 -0.1638 3.3904 3.3738 H 1 SEFY 0.3700 16 H2 3.7380 4.7219 2.9265 H 1 SEFY 0.0000 17 H3 2.7767 4.8598 1.4402 H 1 SEFY 0.0000 18 H4 3.2537 3.2642 2.0624 H 1 SEFY 0.0000 19 H5 1.2559 1.1810 -0.7572 H 1 SEFY 0.0000 20 H6 3.3353 3.3996 -1.1603 H 1 SEFY 0.0000 21 H7 3.3352 1.8279 -1.9959 H 1 SEFY 0.0000 22 H8 3.5723 1.9234 -0.2380 H 1 SEFY 0.0000 23 H9 0.9830 3.9034 -2.1464 H 1 SEFY 0.0000 24 H10 0.9817 2.3242 -2.9667 H 1 SEFY 0.0000 25 H11 -0.3259 2.7702 -1.8490 H 1 SEFY 0.0000 26 H12 0.9175 0.5356 3.6610 H 1 SEFY 0.0000 27 H13 3.0852 -0.0008 4.8026 H 1 SEFY 0.0000 28 H14 3.9661 0.4995 3.3387 H 1 SEFY 0.0000 29 H15 3.0365 1.6833 4.2443 H 1 SEFY 0.0000 30 H16 1.8034 -1.8008 3.4662 H 1 SEFY 0.0000 31 H17 0.9429 -1.3236 1.9873 H 1 SEFY 0.0000 32 H18 2.6987 -1.3355 2.0005 H 1 SEFY 0.0000 @BOND 1 1 3 2 2 2 7 2 3 3 6 1 4 3 5 1 5 3 4 1 6 4 9 1 7 5 12 1 8 6 15 1 9 6 7 1 10 7 8 1 11 8 18 1 12 8 17 1 13 8 16 1 14 9 19 1 15 9 11 1 16 9 10 1 17 10 22 1 18 10 21 1 19 10 20 1 20 11 25 1 21 11 24 1 22 11 23 1 23 12 26 1 24 12 14 1 25 12 13 1 26 13 29 1 27 13 28 1 28 13 27 1 29 14 32 1 30 14 31 1 31 14 30 1 @SUBSTRUCTURE 1 SEFY 1 @COMMENT COMMENT N-(DI-ISOPROPOXYTHIOPHOSPHORYL)THIOACETAMIDE @MOLECULE SEGFIT 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.9264 2.3261 1.7449 S.2 1 SEGF -0.3800 2 O1 2.6482 -2.8412 -1.7960 O.3 1 SEGF -0.9000 3 O2 4.4051 -3.7069 -0.6428 O.2 1 SEGF -0.9000 4 N1 2.5195 -0.7631 -0.0586 N.2 1 SEGF -0.5120 5 N2 2.3200 0.2369 0.8533 N.3 1 SEGF -0.3680 6 N3 0.8009 1.1314 -0.6139 N.3 1 SEGF -0.8000 7 C1 1.3634 1.1869 0.6194 C.2 1 SEGF 0.5000 8 C2 3.4315 -1.6755 0.1719 C.2 1 SEGF 0.2168 9 C3 3.4983 -2.8391 -0.8503 C.2 1 SEGF 0.9470 10 C4 4.3735 -1.6452 1.3222 C.2 1 SEGF 0.0862 11 C5 5.2339 -0.5532 1.4836 C.2 1 SEGF -0.1500 12 C6 6.0921 -0.5040 2.5822 C.2 1 SEGF -0.1500 13 C7 6.0936 -1.5455 3.5119 C.2 1 SEGF -0.1500 14 C8 5.2424 -2.6396 3.3424 C.2 1 SEGF -0.1500 15 C9 4.3804 -2.6916 2.2463 C.2 1 SEGF -0.1500 16 H1 2.7431 0.1747 1.7718 H 1 SEGF 0.3700 17 H2 1.0194 0.2721 -1.1199 H 1 SEGF 0.3700 18 H3 -0.0402 1.6408 -0.8272 H 1 SEGF 0.3700 19 H4 5.2359 0.2479 0.7483 H 1 SEGF 0.1500 20 H5 6.7642 0.3402 2.7063 H 1 SEGF 0.1500 21 H6 6.7690 -1.5126 4.3623 H 1 SEGF 0.1500 22 H7 5.2570 -3.4604 4.0538 H 1 SEGF 0.1500 23 H8 3.7314 -3.5518 2.0988 H 1 SEGF 0.1500 @BOND 1 1 7 2 2 2 9 1 3 3 9 2 4 4 5 1 5 4 8 2 6 5 7 1 7 5 16 1 8 6 7 1 9 6 17 1 10 6 18 1 11 8 9 1 12 8 10 1 13 10 11 2 14 10 15 1 15 11 12 1 16 11 19 1 17 12 13 2 18 12 20 1 19 13 14 1 20 13 21 1 21 14 15 2 22 14 22 1 23 15 23 1 @SUBSTRUCTURE 1 SEGF 1 @COMMENT COMMENT BENZOYLFORMIC ACID THIOSEMICARBAZONE @MOLECULE SEGJAP 30 32 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 7.4841 0.8635 5.3462 SI 1 SEGJ 1.3350 2 CL1 9.3906 1.2679 4.7475 CL 1 SEGJ -0.3701 3 CL2 6.4039 2.5801 5.1457 CL 1 SEGJ -0.3701 4 O1 7.4951 0.3887 6.9352 O.3 1 SEGJ -0.3799 5 O2 6.8725 -0.2768 4.3312 O.3 1 SEGJ -0.3799 6 C1 7.5761 1.1162 8.0913 C.2 1 SEGJ 0.0825 7 C2 8.7013 1.9136 8.3372 C.2 1 SEGJ -0.1500 8 C3 8.7986 2.6540 9.5160 C.2 1 SEGJ -0.1500 9 C4 7.7798 2.5930 10.4611 C.2 1 SEGJ -0.1500 10 C5 6.6692 1.7815 10.2317 C.2 1 SEGJ -0.1500 11 C6 5.7328 -1.0295 4.2572 C.2 1 SEGJ 0.0825 12 H1 9.5237 1.9625 7.6290 H 1 SEGJ 0.1500 13 H2 9.6732 3.2742 9.6978 H 1 SEGJ 0.1500 14 H3 7.8524 3.1689 11.3804 H 1 SEGJ 0.1500 15 H4 5.8821 1.7315 10.9811 H 1 SEGJ 0.1500 16 C6B 6.5616 1.0295 9.0552 C.2 1 SEGJ 0.0825 17 C1B 4.7183 -1.1162 5.2210 C.2 1 SEGJ 0.0825 18 C5B 5.6252 -1.7815 3.0807 C.2 1 SEGJ -0.1500 19 O2B 5.4219 0.2768 8.9812 O.3 1 SEGJ -0.3799 20 O1B 4.7993 -0.3887 6.3772 O.3 1 SEGJ -0.3799 21 C2B 3.5931 -1.9135 4.9751 C.2 1 SEGJ -0.1500 22 C4B 4.5146 -2.5930 2.8512 C.2 1 SEGJ -0.1500 23 H4B 6.4123 -1.7315 2.3313 H 1 SEGJ 0.1500 24 SI1B 4.8103 -0.8635 7.9662 SI 1 SEGJ 1.3350 25 C3B 3.4958 -2.6540 3.7964 C.2 1 SEGJ -0.1500 26 H1B 2.7707 -1.9624 5.6834 H 1 SEGJ 0.1500 27 H3B 4.4419 -3.1688 1.9319 H 1 SEGJ 0.1500 28 CL1B 2.9038 -1.2679 8.5649 CL 1 SEGJ -0.3701 29 CL2B 5.8905 -2.5801 8.1667 CL 1 SEGJ -0.3701 30 H2B 2.6211 -3.2741 3.6146 H 1 SEGJ 0.1500 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 4 6 1 6 5 11 1 7 6 7 2 8 6 16 1 9 7 8 1 10 7 12 1 11 8 9 2 12 8 13 1 13 9 10 1 14 9 14 1 15 10 15 1 16 10 16 2 17 11 17 2 18 11 18 1 19 16 19 1 20 17 20 1 21 17 21 1 22 18 22 2 23 18 23 1 24 19 24 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 25 1 29 22 27 1 30 24 28 1 31 24 29 1 32 25 30 1 @SUBSTRUCTURE 1 SEGJ 1 @COMMENT COMMENT 4,5.9,10-DIBENZO-2,2,7,7-TETRACHLORO-1,3,6,8-TETRAOXA-2,7-D @MOLECULE SEGLAR 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.1177 0.8001 3.7034 S.1 1 SEGL 1.4470 2 O1 1.5607 0.0291 4.8452 O.2 1 SEGL -0.6500 3 O2 0.4949 0.1753 2.5540 O.2 1 SEGL -0.6500 4 N1 0.0175 1.9864 4.3317 N.3 1 SEGL -0.6310 5 N2 -1.3287 1.5417 4.1549 N.3 1 SEGL -0.6470 6 C1 2.4442 1.8236 3.1353 C.2 1 SEGL -0.0090 7 C2 2.2440 2.6350 2.0143 C.2 1 SEGL -0.1500 8 C3 3.2875 3.4374 1.5538 C.2 1 SEGL -0.1500 9 C4 4.5209 3.4220 2.2078 C.2 1 SEGL -0.1500 10 C5 4.7174 2.6035 3.3220 C.2 1 SEGL -0.1500 11 C6 3.6788 1.7979 3.7896 C.2 1 SEGL -0.1500 12 H1 0.2287 2.1348 5.3280 H 1 SEGL 0.4200 13 H2 -1.4239 0.6103 4.5793 H 1 SEGL 0.3600 14 H4 1.2848 2.6451 1.5013 H 1 SEGL 0.1500 15 H5 3.1418 4.0733 0.6838 H 1 SEGL 0.1500 16 H6 5.3336 4.0473 1.8452 H 1 SEGL 0.1500 17 H7 5.6826 2.5920 3.8229 H 1 SEGL 0.1500 18 H8 3.8425 1.1579 4.6536 H 1 SEGL 0.1500 19 H3 -1.4552 1.3618 3.1482 H 1 SEGL 0.3600 @BOND 1 1 6 1 2 1 4 1 3 1 3 2 4 1 2 2 5 4 12 1 6 4 5 1 7 5 19 1 8 5 13 1 9 6 11 1 10 6 7 2 11 7 14 1 12 7 8 1 13 8 15 1 14 8 9 2 15 9 16 1 16 9 10 1 17 10 17 1 18 10 11 2 19 11 18 1 @SUBSTRUCTURE 1 SEGL 1 @COMMENT COMMENT BENZENESULFINOHYDRAZIDE @MOLECULE SEGNEX 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.3162 2.2109 6.7174 S.2 1 CHGB -0.3800 2 O1 -2.7118 2.8412 8.4744 O.2 1 CHGB -0.9000 3 O2 -4.3832 2.0472 9.8118 O.3 1 CHGB -0.9000 4 O3 -4.2688 -0.0210 11.0537 O.3 1 CHGB -0.6500 5 O4 -2.4120 -1.2903 10.9439 O.2 1 CHGB -0.5700 6 N1 -0.7007 1.3564 8.2539 N.3 1 CHGB -0.3680 7 N2 -1.2572 0.4626 9.1337 N.2 1 CHGB -0.5120 8 N3 1.1277 -0.0220 8.1060 N.3 1 CHGB -0.8000 9 C1 0.5457 1.1471 7.7322 C.2 1 CHGB 0.5000 10 C2 -2.4466 0.7367 9.6197 C.2 1 CHGB 0.3030 11 C3 -3.2352 1.9898 9.2592 C.2 1 CHGB 0.9470 12 C4 -3.0318 -0.2947 10.6020 C.2 1 CHGB 0.7200 13 H1 -1.2305 2.2174 8.0311 H 1 CHGB 0.3700 14 H2 0.6378 -0.5240 8.8400 H 1 CHGB 0.3700 15 H3 2.0936 -0.2130 7.8974 H 1 CHGB 0.3700 16 H4 -4.6061 0.8468 10.6722 H 1 CHGB 0.5000 @BOND 1 1 9 2 2 2 11 2 3 3 11 1 4 4 12 1 5 4 16 1 6 5 12 2 7 6 7 1 8 6 9 1 9 6 13 1 10 7 10 2 11 8 9 1 12 8 14 1 13 8 15 1 14 10 11 1 15 10 12 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT SODIUM 2-OXOPROPANE-1,3-DIOIC ACID THIOSEMICARBAZONE MONOHY @MOLECULE SEGWEG 16 17 1 0 0 SMALL USER_CHARGES @ATOM 1 I1 -0.0457 0.0000 -0.0477 I 1 SEGW -0.1890 2 CL1 5.6405 0.0000 2.8481 CL 1 SEGW -0.2900 3 CL2 3.9502 1.4522 4.7108 CL 1 SEGW -0.2900 4 C1 2.9691 0.0000 2.6882 C.3 1 SEGW 0.0000 5 C2 1.4051 0.0000 2.9162 C.3 1 SEGW 0.0000 6 C3 1.5118 0.0000 1.3657 C.3 1 SEGW 0.1890 7 C4 2.6347 1.0564 1.5612 C.3 1 SEGW 0.0000 8 C5 4.0700 0.0000 3.6873 C.3 1 SEGW 0.8700 9 H1 0.9739 0.8908 3.3865 H 1 SEGW 0.0000 10 H2 2.3283 2.0544 1.8940 H 1 SEGW 0.0000 11 H3 3.3652 1.1636 0.7514 H 1 SEGW 0.0000 12 C4B 2.6347 -1.0564 1.5612 C.3 1 SEGW 0.0000 13 H1B 0.9739 -0.8908 3.3865 H 1 SEGW 0.0000 14 CL2B 3.9502 -1.4522 4.7108 CL 1 SEGW -0.2900 15 H2B 2.3283 -2.0544 1.8940 H 1 SEGW 0.0000 16 H3B 3.3652 -1.1636 0.7514 H 1 SEGW 0.0000 @BOND 1 1 6 1 2 2 8 1 3 3 8 1 4 4 5 1 5 4 7 1 6 4 8 1 7 4 12 1 8 5 6 1 9 5 9 1 10 5 13 1 11 6 7 1 12 6 12 1 13 7 10 1 14 7 11 1 15 8 14 1 16 12 15 1 17 12 16 1 @SUBSTRUCTURE 1 SEGW 1 @COMMENT COMMENT 3-IODO-1-TRICHLOROMETHYLBICYCLO(1.1.1)PENTANE @MOLECULE SEHBEM 31 31 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -0.6848 0.2399 7.3460 O.3 1 UNCH -0.5325 2 O2 1.3133 0.6121 8.8107 O.3 1 UNCH -0.7500 3 N1 0.9778 1.6168 9.6909 N.3 1 UNCH -0.0180 4 C1 -1.7101 0.7791 8.0746 C.2 1 UNCH 0.0825 5 C2 -1.4920 1.8378 8.9665 C.2 1 UNCH -0.1435 6 C3 -2.5893 2.3371 9.6914 C.2 1 UNCH -0.1500 7 C4 -3.8695 1.7896 9.5390 C.2 1 UNCH -0.1435 8 C5 -4.0614 0.7505 8.6218 C.2 1 UNCH -0.1500 9 C6 -2.9876 0.2369 7.8831 C.2 1 UNCH -0.1435 10 C7 -0.1414 2.4910 9.1340 C.3 1 UNCH 0.3995 11 C8 2.1982 2.4749 9.8992 C.3 1 UNCH 0.2560 12 C9 0.5753 1.0165 11.0124 C.3 1 UNCH 0.2560 13 C10 -5.0352 2.3555 10.2955 C.3 1 UNCH 0.1435 14 C11 -3.2055 -0.8868 6.9103 C.3 1 UNCH 0.1435 15 H3 0.1592 0.3254 7.8662 H 1 UNCH 0.4500 16 H4 -2.4528 3.1696 10.3792 H 1 UNCH 0.1500 17 H5 -5.0575 0.3358 8.4796 H 1 UNCH 0.1500 18 H6 -0.2077 3.3503 9.8126 H 1 UNCH 0.0000 19 H7 0.2144 2.8552 8.1621 H 1 UNCH 0.0000 20 H8 2.4677 2.9056 8.9310 H 1 UNCH 0.0000 21 H9 2.9999 1.8278 10.2659 H 1 UNCH 0.0000 22 H10 1.9521 3.2518 10.6275 H 1 UNCH 0.0000 23 H11 -0.2460 0.3186 10.8344 H 1 UNCH 0.0000 24 H12 1.4416 0.4768 11.4051 H 1 UNCH 0.0000 25 H13 0.2789 1.8296 11.6797 H 1 UNCH 0.0000 26 H14 -5.7885 1.5841 10.4870 H 1 UNCH 0.0000 27 H15 -5.4955 3.1658 9.7220 H 1 UNCH 0.0000 28 H16 -4.7169 2.7460 11.2679 H 1 UNCH 0.0000 29 H17 -2.8964 -0.5843 5.9045 H 1 UNCH 0.0000 30 H18 -4.2609 -1.1743 6.8589 H 1 UNCH 0.0000 31 H19 -2.6344 -1.7691 7.2167 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 1 15 1 3 2 3 1 4 3 10 1 5 3 11 1 6 3 12 1 7 4 5 1 8 4 9 2 9 5 6 2 10 5 10 1 11 6 7 1 12 6 16 1 13 7 8 2 14 7 13 1 15 8 9 1 16 8 17 1 17 9 14 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-(N,N-DIMETHYLAMINO-N-OXYMETHYL)-4,6-DIMETHYLPHENOL MONOHY @MOLECULE SEJDAM 27 30 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.2943 1.4668 7.4347 C.2 1 SEJD -0.1730 2 C2 2.3937 0.5200 6.6912 C.3 1 SEJD 0.0710 3 C3 3.0004 0.9190 5.4352 C.2 1 SEJD 0.5700 4 C4 3.8938 1.8467 6.1094 C.3 1 SEJD 0.0710 5 C5 1.9752 -0.8701 7.0260 C.3 1 SEJD -0.2000 6 C6 0.9427 0.2222 6.8553 C.3 1 SEJD -0.2000 7 C7 4.2834 3.1738 5.5573 C.3 1 SEJD -0.2000 8 C8 5.3064 2.0654 5.6902 C.3 1 SEJD -0.2000 9 C9 3.4396 1.7767 8.7236 C.2 1 SEJD -0.0928 10 C10 4.4068 2.7901 9.1920 C.2 1 SEJD 0.7056 11 C11 2.7058 1.2719 9.9043 C.3 1 SEJD 0.1382 12 C12 2.8702 2.4355 10.8471 C.3 1 SEJD 0.2800 13 O1 2.8228 0.6007 4.2756 O.2 1 SEJD -0.5700 14 O2 5.3224 3.2971 8.5759 O.2 1 SEJD -0.5700 15 O3 4.1083 3.0570 10.4976 O.3 1 SEJD -0.4300 16 H1 2.1600 -1.2421 8.0259 H 1 SEJD 0.1000 17 H2 2.0438 -1.6250 6.2499 H 1 SEJD 0.1000 18 H3 0.4295 0.5811 7.7375 H 1 SEJD 0.1000 19 H4 0.3233 0.1930 5.9647 H 1 SEJD 0.1000 20 H5 3.9523 3.4346 4.5584 H 1 SEJD 0.1000 21 H6 4.3712 4.0174 6.2312 H 1 SEJD 0.1000 22 H7 5.6539 1.5912 4.7790 H 1 SEJD 0.1000 23 H8 6.0701 2.1718 6.4506 H 1 SEJD 0.1000 24 H10 2.9079 2.1083 11.8906 H 1 SEJD 0.0000 25 H11 1.6556 1.0312 9.7282 H 1 SEJD 0.0000 26 H12 3.2121 0.3832 10.2975 H 1 SEJD 0.0000 27 H9 2.0672 3.1744 10.7432 H 1 SEJD 0.0000 @BOND 1 1 9 2 2 1 4 1 3 1 2 1 4 2 6 1 5 2 5 1 6 2 3 1 7 3 13 2 8 3 4 1 9 4 8 1 10 4 7 1 11 5 17 1 12 5 16 1 13 5 6 1 14 6 19 1 15 6 18 1 16 7 21 1 17 7 20 1 18 7 8 1 19 8 23 1 20 8 22 1 21 9 11 1 22 9 10 1 23 10 15 1 24 10 14 2 25 11 26 1 26 11 25 1 27 11 12 1 28 12 27 1 29 12 24 1 30 12 15 1 @SUBSTRUCTURE 1 SEJD 1 @COMMENT COMMENT 3-(8-OXODISPIRO(2.1.2.1)OCTAN-4-YLIDENE)TETRAHYDROFURAN-2-O @MOLECULE SEKKIC 30 30 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 5.6926 5.7915 11.6729 O.3 1 UNCH -0.3370 2 N1 6.5749 5.4571 10.6440 N.2 1 UNCH -0.5130 3 C1 6.1582 4.4411 9.9426 C.2 1 UNCH 0.3280 4 C2 7.0359 3.9150 8.7806 C.3 1 UNCH 0.1992 5 C3 6.1259 3.7428 7.5393 C.3 1 UNCH 0.0000 6 C4 4.8513 2.9412 7.8092 C.3 1 UNCH 0.0000 7 C5 4.0443 3.5625 8.9434 C.3 1 UNCH 0.0000 8 C6 4.8670 3.6763 10.2186 C.3 1 UNCH 0.0610 9 C7 8.1589 4.9064 8.4234 C.3 1 UNCH 0.0000 10 C8 7.6842 2.6357 9.2854 C.2 1 UNCH -0.2232 11 C9 7.9428 1.5709 8.5820 C.1 1 UNCH -0.1300 12 C10 8.2020 0.5087 7.8779 C.2 1 UNCH -0.2232 13 C11 8.6220 0.5159 6.4462 C.3 1 UNCH 0.1382 14 H1 6.1377 6.5512 12.0927 H 1 UNCH 0.4000 15 H2 5.8253 4.7352 7.1747 H 1 UNCH 0.0000 16 H3 6.6780 3.2733 6.7155 H 1 UNCH 0.0000 17 H4 5.0942 1.9008 8.0521 H 1 UNCH 0.0000 18 H5 4.2398 2.9170 6.8997 H 1 UNCH 0.0000 19 H6 3.6988 4.5585 8.6393 H 1 UNCH 0.0000 20 H7 3.1515 2.9563 9.1337 H 1 UNCH 0.0000 21 H8 4.2598 4.1563 10.9896 H 1 UNCH 0.0000 22 H9 5.1328 2.6809 10.5919 H 1 UNCH 0.0000 23 H10 8.8496 5.0608 9.2615 H 1 UNCH 0.0000 24 H11 7.7512 5.8879 8.1544 H 1 UNCH 0.0000 25 H12 8.7499 4.5472 7.5725 H 1 UNCH 0.0000 26 H13 8.0978 2.6748 10.2923 H 1 UNCH 0.1500 27 H14 8.1027 -0.4629 8.3533 H 1 UNCH 0.1500 28 H15 9.5828 0.0042 6.3360 H 1 UNCH 0.0000 29 H16 7.8806 -0.0094 5.8365 H 1 UNCH 0.0000 30 H17 8.7288 1.5336 6.0570 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 2 4 3 4 1 5 3 8 1 6 4 5 1 7 4 9 1 8 4 10 1 9 5 6 1 10 5 15 1 11 5 16 1 12 6 7 1 13 6 17 1 14 6 18 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 21 1 19 8 22 1 20 9 23 1 21 9 24 1 22 9 25 1 23 10 11 2 24 10 26 1 25 11 12 2 26 12 13 1 27 12 27 1 28 13 28 1 29 13 29 1 30 13 30 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-(BUTA-1,2-DIENYL)-2-METHYLCYCLOHEXANONE OXIME @MOLECULE SEKPED 16 17 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.3186 3.4794 0.0674 N.2 1 SEKP -0.7068 2 N2 1.1515 3.3633 1.3858 N.3 1 SEKP 0.9850 3 N3 1.8660 2.4434 2.0360 N.2 1 SEKP -0.7068 4 C1 2.6579 1.9502 1.0738 C.2 1 SEKP 0.2888 5 C2 3.6617 0.9697 1.1547 C.2 1 SEKP -0.1500 6 C3 4.2964 0.6859 -0.0704 C.2 1 SEKP -0.1500 7 C4 3.9567 1.3289 -1.2923 C.2 1 SEKP -0.1500 8 C5 2.9526 2.3117 -1.3952 C.2 1 SEKP -0.1500 9 C6 2.3086 2.6113 -0.1824 C.2 1 SEKP 0.2888 10 N4 0.1701 4.0892 2.0407 N.3 1 SEKP -0.8690 11 H1 3.9219 0.4779 2.0823 H 1 SEKP 0.1500 12 H2 5.0878 -0.0645 -0.0831 H 1 SEKP 0.1500 13 H3 4.5007 1.0467 -2.1945 H 1 SEKP 0.1500 14 H4 2.6960 2.7982 -2.3265 H 1 SEKP 0.1500 15 H5 -0.1982 3.5089 2.7852 H 1 SEKP 0.3600 16 H6 -0.5873 4.2453 1.3859 H 1 SEKP 0.3600 @BOND 1 1 9 2 2 1 2 1 3 2 10 1 4 2 3 1 5 3 4 2 6 4 9 1 7 4 5 1 8 5 11 1 9 5 6 2 10 6 12 1 11 6 7 1 12 7 13 1 13 7 8 2 14 8 14 1 15 8 9 1 16 10 16 1 17 10 15 1 @SUBSTRUCTURE 1 SEKP 1 @COMMENT COMMENT 2-AMINOBENZOTRIAZOLE @MOLECULE SEKPIH 17 18 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.0581 0.3535 2.0970 N.3 1 UNCH 0.4522 2 C1 1.3066 -0.8071 1.4228 C.2 1 UNCH 0.0365 3 N2 2.0513 -1.6310 2.1285 N.2 1 UNCH -0.5653 4 C2 2.2896 -0.9657 3.3085 C.2 1 UNCH 0.2272 5 C3 3.0289 -1.3754 4.4283 C.2 1 UNCH -0.1500 6 C4 3.1287 -0.5101 5.5251 C.2 1 UNCH -0.1500 7 C5 2.5054 0.7396 5.5099 C.2 1 UNCH -0.1500 8 C6 1.7631 1.1683 4.4032 C.2 1 UNCH -0.1500 9 C7 1.6767 0.2869 3.3178 C.2 1 UNCH -0.1516 10 N3 0.2891 1.4425 1.6130 N.3 1 UNCH -0.8690 11 H1 0.9209 -0.9912 0.4300 H 1 UNCH 0.1500 12 H2 3.5106 -2.3470 4.4343 H 1 UNCH 0.1500 13 H3 3.6996 -0.8186 6.3980 H 1 UNCH 0.1500 14 H4 2.5989 1.3927 6.3756 H 1 UNCH 0.1500 15 H5 1.2801 2.1390 4.3938 H 1 UNCH 0.1500 16 H6 0.8473 2.2936 1.5911 H 1 UNCH 0.3600 17 H7 -0.4943 1.6324 2.2348 H 1 UNCH 0.3600 @BOND 1 1 2 am 2 1 9 1 3 1 10 1 4 2 3 2 5 2 11 1 6 3 4 1 7 4 5 2 8 4 9 1 9 5 6 1 10 5 12 1 11 6 7 2 12 6 13 1 13 7 8 1 14 7 14 1 15 8 9 2 16 8 15 1 17 10 16 1 18 10 17 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-AMINOBENZIMIDAZOLE @MOLECULE SELFIY 36 38 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 1.2629 5.2003 3.7512 SI 1 UNCH 0.9604 2 O1 2.0939 5.1024 5.1815 O.3 1 UNCH -0.6974 3 C1 -0.2403 4.1085 3.8362 C.2 1 UNCH -0.2210 4 C2 -0.8203 3.5457 2.6825 C.2 1 UNCH -0.1500 5 C3 -1.9502 2.7272 2.7679 C.2 1 UNCH -0.1500 6 C4 -2.5260 2.4569 4.0057 C.2 1 UNCH -0.1500 7 C5 -1.9744 3.0055 5.1596 C.2 1 UNCH -0.1500 8 C6 -0.8440 3.8235 5.0766 C.2 1 UNCH -0.1500 9 C7 2.3962 4.6151 2.3970 C.2 1 UNCH -0.2210 10 C8 3.0258 5.5160 1.5169 C.2 1 UNCH -0.1500 11 C9 3.8854 5.0637 0.5113 C.2 1 UNCH -0.1500 12 C10 4.1395 3.7034 0.3668 C.2 1 UNCH -0.1500 13 C11 3.5374 2.7929 1.2293 C.2 1 UNCH -0.1500 14 C12 2.6782 3.2428 2.2360 C.2 1 UNCH -0.1500 15 C13 0.7103 6.9429 3.4401 C.2 1 UNCH -0.2210 16 C14 1.1512 7.9957 4.2655 C.2 1 UNCH -0.1500 17 C15 0.7482 9.3141 4.0344 C.2 1 UNCH -0.1500 18 C16 -0.1041 9.6083 2.9745 C.2 1 UNCH -0.1500 19 C17 -0.5551 8.5854 2.1458 C.2 1 UNCH -0.1500 20 C18 -0.1529 7.2663 2.3752 C.2 1 UNCH -0.1500 21 H1 -0.3999 3.7358 1.6951 H 1 UNCH 0.1500 22 H2 -2.3811 2.3029 1.8647 H 1 UNCH 0.1500 23 H3 -3.4059 1.8230 4.0709 H 1 UNCH 0.1500 24 H4 -2.4249 2.8016 6.1275 H 1 UNCH 0.1500 25 H5 -0.4419 4.2428 5.9993 H 1 UNCH 0.1500 26 H6 2.8609 6.5905 1.5999 H 1 UNCH 0.1500 27 H7 4.3579 5.7788 -0.1575 H 1 UNCH 0.1500 28 H8 4.8080 3.3541 -0.4154 H 1 UNCH 0.1500 29 H9 3.7351 1.7296 1.1203 H 1 UNCH 0.1500 30 H10 2.2249 2.4979 2.8905 H 1 UNCH 0.1500 31 H11 1.8171 7.7995 5.1063 H 1 UNCH 0.1500 32 H12 1.1002 10.1093 4.6862 H 1 UNCH 0.1500 33 H13 -0.4189 10.6328 2.7967 H 1 UNCH 0.1500 34 H14 -1.2238 8.8112 1.3192 H 1 UNCH 0.1500 35 H15 -0.5279 6.4934 1.7055 H 1 UNCH 0.1500 36 H23 2.6925 4.3430 5.2510 H 1 UNCH 0.4000 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 1 15 1 5 2 36 1 6 3 4 2 7 3 8 1 8 4 5 1 9 4 21 1 10 5 6 2 11 5 22 1 12 6 7 1 13 6 23 1 14 7 8 2 15 7 24 1 16 8 25 1 17 9 10 2 18 9 14 1 19 10 11 1 20 10 26 1 21 11 12 2 22 11 27 1 23 12 13 1 24 12 28 1 25 13 14 2 26 13 29 1 27 14 30 1 28 15 16 2 29 15 20 1 30 16 17 1 31 16 31 1 32 17 18 2 33 17 32 1 34 18 19 1 35 18 33 1 36 19 20 2 37 19 34 1 38 20 35 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT BIS(TRIPHENYLSILANOL) 12-CROWN-4 @MOLECULE SEMDIX 28 27 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.8497 6.5570 9.1635 S.1 1 SEMD 0.1123 2 F1 -1.6670 6.2080 9.8154 F 1 SEMD -0.3400 3 O1 1.0246 5.0706 8.9656 O.2 1 SEMD -0.6000 4 O2 1.4995 7.4084 8.0980 O.2 1 SEMD -0.6000 5 N1 -1.5325 8.1908 8.5575 N.3 1 SEMD -1.0120 6 C1 -0.9631 6.7618 8.7906 C.3 1 SEMD 0.9307 7 C2 -1.0031 8.6752 7.1863 C.3 1 SEMD 0.5030 8 C3 -1.7131 9.9192 6.6599 C.3 1 SEMD 0.0000 9 C4 -1.0109 9.1509 9.6394 C.3 1 SEMD 0.5030 10 C5 -1.3361 8.7553 11.0734 C.3 1 SEMD 0.0000 11 C6 -3.0573 8.0969 8.6094 C.3 1 SEMD 0.5030 12 C7 -3.6695 7.1965 7.5435 C.3 1 SEMD 0.0000 13 H1 -1.1630 6.1753 7.8879 H 1 SEMD 0.0000 14 H2 -1.1044 7.8541 6.4691 H 1 SEMD 0.0000 15 H3 0.0516 8.9292 7.2918 H 1 SEMD 0.0000 16 H4 -1.6419 10.7610 7.3535 H 1 SEMD 0.0000 17 H5 -1.2423 10.2331 5.7217 H 1 SEMD 0.0000 18 H6 -2.7680 9.7391 6.4390 H 1 SEMD 0.0000 19 H7 -1.4694 10.1259 9.4419 H 1 SEMD 0.0000 20 H8 0.0694 9.2712 9.5121 H 1 SEMD 0.0000 21 H9 -0.8940 7.7993 11.3612 H 1 SEMD 0.0000 22 H10 -0.9279 9.5106 11.7543 H 1 SEMD 0.0000 23 H11 -2.4125 8.7147 11.2584 H 1 SEMD 0.0000 24 H12 -3.3475 7.7212 9.5954 H 1 SEMD 0.0000 25 H13 -3.4525 9.1149 8.5237 H 1 SEMD 0.0000 26 H14 -3.3939 6.1480 7.6876 H 1 SEMD 0.0000 27 H15 -3.3930 7.4904 6.5284 H 1 SEMD 0.0000 28 H16 -4.7617 7.2494 7.6099 H 1 SEMD 0.0000 @BOND 1 1 6 1 2 1 4 2 3 1 3 2 4 2 6 1 5 5 11 1 6 5 9 1 7 5 7 1 8 5 6 1 9 6 13 1 10 7 15 1 11 7 14 1 12 7 8 1 13 8 18 1 14 8 17 1 15 8 16 1 16 9 20 1 17 9 19 1 18 9 10 1 19 10 23 1 20 10 22 1 21 10 21 1 22 11 25 1 23 11 24 1 24 11 12 1 25 12 28 1 26 12 27 1 27 12 26 1 @SUBSTRUCTURE 1 SEMD 1 @COMMENT COMMENT TRIETHYLAMMONIOFLUOROMETHANESULFINATE @MOLECULE SEMXOX 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 2.5444 2.6698 10.4181 O.3 1 SEMX -0.4300 2 O2 1.1547 0.9587 11.0401 O.2 1 SEMX -0.5700 3 N1 1.6272 -0.8758 7.3055 N.3 1 SEMX -0.1580 4 N2 0.7647 -1.9672 7.3841 N.2 1 SEMX -0.0420 5 N3 0.1419 -1.9134 8.4964 N.2 1 SEMX -0.0420 6 N4 0.4791 -0.7424 9.1034 N.3 1 SEMX -0.4580 7 N5 4.3377 1.8046 7.6859 N.1 1 SEMX -0.5571 8 C1 2.4775 -1.4129 5.0841 C.2 1 SEMX -0.1500 9 C2 2.8078 -1.0576 3.7739 C.2 1 SEMX -0.1500 10 C3 2.6076 0.2484 3.3372 C.2 1 SEMX -0.1500 11 C4 2.0699 1.1939 4.2064 C.2 1 SEMX -0.1500 12 C5 1.7397 0.8361 5.5176 C.2 1 SEMX -0.1500 13 C6 1.9525 -0.4699 5.9858 C.2 1 SEMX 0.1000 14 C7 1.5060 -0.1194 8.4497 C.2 1 SEMX 0.2000 15 C8 2.2525 0.9052 8.9106 C.2 1 SEMX 0.0794 16 C9 1.9116 1.4836 10.2327 C.2 1 SEMX 0.7056 17 C10 2.2727 3.2978 11.6735 C.3 1 SEMX 0.2800 18 C11 3.3955 1.3957 8.2272 C.1 1 SEMX 0.4921 19 H1 2.6443 -2.4377 5.4096 H 1 SEMX 0.1500 20 H2 3.2218 -1.8012 3.0980 H 1 SEMX 0.1500 21 H3 2.8650 0.5282 2.3190 H 1 SEMX 0.1500 22 H4 1.9015 2.2116 3.8632 H 1 SEMX 0.1500 23 H5 1.2872 1.5910 6.1537 H 1 SEMX 0.1500 24 H6 0.3702 -0.6219 10.1103 H 1 SEMX 0.4000 25 H7 1.2066 3.5286 11.7622 H 1 SEMX 0.0000 26 H8 2.6024 2.6599 12.4994 H 1 SEMX 0.0000 27 H9 2.8353 4.2346 11.7121 H 1 SEMX 0.0000 @BOND 1 1 16 1 2 1 17 1 3 2 16 2 4 3 4 1 5 3 13 1 6 3 14 1 7 4 5 2 8 5 6 1 9 6 14 1 10 6 24 1 11 7 18 3 12 8 9 2 13 8 13 1 14 8 19 1 15 9 10 1 16 9 20 1 17 10 11 2 18 10 21 1 19 11 12 1 20 11 22 1 21 12 13 2 22 12 23 1 23 14 15 2 24 15 16 1 25 15 18 1 26 17 25 1 27 17 26 1 28 17 27 1 @SUBSTRUCTURE 1 SEMX 1 @COMMENT COMMENT METHYL (E)-2-CYANO-2-(1-PHENYL-4,5-DIHYDRO-1H-TETRAZOL-5-YL @MOLECULE SETHAA 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -3.0983 7.4942 -2.3528 S.1 1 SETH 1.2118 2 S2 -1.2123 5.3719 -0.5861 S.1 1 SETH 1.2118 3 O1 -3.2947 7.7333 -3.7674 O.2 1 SETH -0.6500 4 O2 -3.8554 8.2402 -1.3677 O.2 1 SETH -0.6500 5 O3 -0.7840 4.3150 -1.4847 O.2 1 SETH -0.6500 6 O4 -0.8901 5.3147 0.8265 O.2 1 SETH -0.6500 7 C1 -3.4280 5.7823 -2.0630 C.3 1 SETH 0.1052 8 C2 -2.9771 5.3959 -0.6811 C.3 1 SETH 0.1052 9 C3 -0.7038 6.8810 -1.2479 C.2 1 SETH -0.0454 10 C4 -1.4314 7.7136 -1.9993 C.2 1 SETH -0.1670 11 C5 0.7110 7.1332 -0.9677 C.2 1 SETH 0.0284 12 C6 1.7127 6.5278 -1.7391 C.2 1 SETH -0.1500 13 C7 3.0582 6.8046 -1.4900 C.2 1 SETH -0.1500 14 C8 3.4124 7.6933 -0.4766 C.2 1 SETH -0.1500 15 C9 2.4232 8.3075 0.2892 C.2 1 SETH -0.1500 16 C10 1.0766 8.0330 0.0431 C.2 1 SETH -0.1500 17 H1 -0.9964 8.6208 -2.4017 H 1 SETH 0.1500 18 H2 -2.9356 5.2021 -2.8494 H 1 SETH 0.0000 19 H3 -4.5098 5.6496 -2.1656 H 1 SETH 0.0000 20 H4 -3.3182 4.3851 -0.4348 H 1 SETH 0.0000 21 H5 -3.3489 6.0768 0.0910 H 1 SETH 0.0000 22 H6 1.4589 5.8288 -2.5344 H 1 SETH 0.1500 23 H7 3.8307 6.3235 -2.0850 H 1 SETH 0.1500 24 H8 4.4609 7.9046 -0.2810 H 1 SETH 0.1500 25 H9 2.7010 8.9975 1.0823 H 1 SETH 0.1500 26 H10 0.3205 8.5189 0.6568 H 1 SETH 0.1500 @BOND 1 1 10 1 2 1 7 1 3 1 4 2 4 1 3 2 5 2 9 1 6 2 8 1 7 2 6 2 8 2 5 2 9 7 19 1 10 7 18 1 11 7 8 1 12 8 21 1 13 8 20 1 14 9 11 1 15 9 10 2 16 10 17 1 17 11 16 1 18 11 12 2 19 12 22 1 20 12 13 1 21 13 23 1 22 13 14 2 23 14 24 1 24 14 15 1 25 15 25 1 26 15 16 2 27 16 26 1 @SUBSTRUCTURE 1 SETH 1 @COMMENT COMMENT 2,3-DIHYDRO-5-PHENYL-1,4-DITHIIN 1,1,4,4-TETROXIDE (FUNGICI @MOLECULE SETLIM 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 9.5554 1.9863 1.3973 S.3 1 UNCH -0.2300 2 S2 8.3438 0.9454 2.6514 S.3 1 UNCH -0.1410 3 C1 7.4745 0.0947 1.3688 C.2 1 UNCH 0.6410 4 N1 6.6925 -0.9779 1.7037 N.3 1 UNCH -0.5500 5 N2 7.6245 0.4338 0.1253 N.2 1 UNCH -0.6960 6 C2 8.5083 1.6489 -0.0816 C.3 1 UNCH 0.4760 7 C3 7.6538 2.8779 -0.4095 C.3 1 UNCH 1.0200 8 F1 8.3859 3.9979 -0.6028 F 1 UNCH -0.3400 9 F2 6.7840 3.1515 0.6003 F 1 UNCH -0.3400 10 F3 6.8970 2.7014 -1.5178 F 1 UNCH -0.3400 11 C4 9.4049 1.4570 -1.3059 C.3 1 UNCH 1.0200 12 F4 10.1981 2.5249 -1.5523 F 1 UNCH -0.3400 13 F5 10.2304 0.3887 -1.1484 F 1 UNCH -0.3400 14 F6 8.6953 1.2237 -2.4351 F 1 UNCH -0.3400 15 C5 5.6760 -0.9615 2.6894 C.2 1 UNCH 0.1000 16 C6 5.2681 -2.1844 3.2403 C.2 1 UNCH -0.1500 17 C7 4.2332 -2.2388 4.1765 C.2 1 UNCH -0.1500 18 C8 3.5794 -1.0706 4.5589 C.2 1 UNCH -0.1500 19 C9 3.9552 0.1485 3.9997 C.2 1 UNCH -0.1500 20 C10 4.9914 0.2020 3.0632 C.2 1 UNCH -0.1500 21 H1 6.3228 -1.4231 0.8672 H 1 UNCH 0.4000 22 H2 5.7694 -3.1061 2.9534 H 1 UNCH 0.1500 23 H3 3.9385 -3.1929 4.6061 H 1 UNCH 0.1500 24 H4 2.7735 -1.1103 5.2874 H 1 UNCH 0.1500 25 H5 3.4371 1.0603 4.2871 H 1 UNCH 0.1500 26 H6 5.2388 1.1662 2.6262 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 am 5 3 5 2 6 4 15 1 7 4 21 1 8 5 6 1 9 6 7 1 10 6 11 1 11 7 8 1 12 7 9 1 13 7 10 1 14 11 12 1 15 11 13 1 16 11 14 1 17 15 16 2 18 15 20 1 19 16 17 1 20 16 22 1 21 17 18 2 22 17 23 1 23 18 19 1 24 18 24 1 25 19 20 2 26 19 25 1 27 20 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-PHENYLAMINO-5,5-BIS(TRIFLUOROMETHYL)-1,2,4-DITHIAZOLINE @MOLECULE SEYVUN 15 16 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 10.2553 -2.8173 3.1168 N.3 1 SEYV 0.2996 2 N2 10.8801 -3.9871 3.3067 N.2 1 SEYV -0.7068 3 C1 9.9543 -4.9053 3.0285 C.2 1 SEYV 0.1388 4 C2 8.7230 -4.3252 2.6564 C.2 1 SEYV 0.0000 5 C3 7.4581 -4.7890 2.2754 C.2 1 SEYV -0.1500 6 C4 6.4912 -3.8330 1.9826 C.2 1 SEYV 0.2110 7 N3 6.7697 -2.5232 2.0650 N.2 1 SEYV -0.1790 8 C5 7.9632 -2.0309 2.4244 C.2 1 SEYV 0.2110 9 C6 8.9483 -2.9544 2.7227 C.2 1 SEYV -0.1516 10 H1 10.7894 -1.9673 3.2768 H 1 SEYV 0.2700 11 H2 10.2161 -5.9542 3.1088 H 1 SEYV 0.1500 12 H3 7.2386 -5.8513 2.2105 H 1 SEYV 0.1500 13 H4 5.4830 -4.0982 1.6788 H 1 SEYV 0.1500 14 H5 6.0245 -1.8608 1.8394 H 1 SEYV 0.4570 15 H6 8.0865 -0.9542 2.4603 H 1 SEYV 0.1500 @BOND 1 1 10 1 2 1 9 1 3 1 2 1 4 2 3 2 5 3 11 1 6 3 4 1 7 4 9 1 8 4 5 2 9 5 12 1 10 5 6 1 11 6 13 1 12 6 7 2 13 7 14 1 14 7 8 1 15 8 15 1 16 8 9 2 @SUBSTRUCTURE 1 SEYV 1 @COMMENT COMMENT 1H-PYRAZOLO(3,4-C)PYRIDINE HYDROCHLORIDE MONOHYDRATE @MOLECULE SEYWUO 32 32 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.6312 10.5857 6.5912 S.2 1 SEYW -0.3800 2 N1 2.1528 7.9082 6.9151 N.3 1 SEYW -0.1790 3 N2 1.2729 8.2259 7.9721 N.2 1 SEYW -0.8364 4 N3 -0.6629 8.6644 8.9451 N.3 1 SEYW -0.7301 5 N4 2.7747 8.2098 9.8729 N.3 1 SEYW -0.8334 6 O1 -0.6880 8.2676 6.6661 O.2 1 SEYW -0.5700 7 O2 2.4039 8.7788 4.7987 O.3 1 SEYW -0.4300 8 C1 1.9990 7.5174 4.2392 C.3 1 SEYW 0.2800 9 C2 2.3368 8.9920 6.1456 C.2 1 SEYW 0.3100 10 C3 -0.1263 8.3936 7.7340 C.2 1 SEYW 1.0110 11 C4 0.3233 8.9044 9.9810 C.3 1 SEYW 0.4051 12 C5 1.5862 8.4091 9.2645 C.2 1 SEYW 0.6038 13 C6 0.3654 10.4079 10.2597 C.3 1 SEYW 0.0000 14 C7 -0.0665 8.0829 11.2050 C.3 1 SEYW 0.0000 15 C8 3.0610 8.4840 11.2854 C.3 1 SEYW 0.4895 16 C9 3.9049 7.6417 9.1095 C.3 1 SEYW 0.4895 17 H1 -1.6249 8.9653 8.9732 H 1 SEYW 0.3700 18 H2 1.9826 7.6275 3.1513 H 1 SEYW 0.0000 19 H3 2.7247 6.7404 4.4966 H 1 SEYW 0.0000 20 H4 0.9921 7.2477 4.5711 H 1 SEYW 0.0000 21 H5 -0.6168 10.7697 10.5865 H 1 SEYW 0.0000 22 H6 1.0839 10.6761 11.0360 H 1 SEYW 0.0000 23 H7 0.6343 10.9725 9.3601 H 1 SEYW 0.0000 24 H8 -1.1055 8.2811 11.4945 H 1 SEYW 0.0000 25 H9 0.5521 8.3089 12.0764 H 1 SEYW 0.0000 26 H10 0.0180 7.0090 11.0031 H 1 SEYW 0.0000 27 H11 4.1275 8.6922 11.4217 H 1 SEYW 0.0000 28 H12 2.7959 7.6074 11.8824 H 1 SEYW 0.0000 29 H13 2.5278 9.3621 11.6415 H 1 SEYW 0.0000 30 H14 4.7176 7.3637 9.7897 H 1 SEYW 0.0000 31 H15 4.2991 8.3847 8.4132 H 1 SEYW 0.0000 32 H16 3.5978 6.7197 8.6088 H 1 SEYW 0.0000 @BOND 1 1 9 2 2 2 9 1 3 2 3 1 4 3 12 2 5 3 10 am 6 4 17 1 7 4 11 1 8 4 10 am 9 5 16 1 10 5 15 1 11 5 12 am 12 6 10 2 13 7 9 1 14 7 8 1 15 8 20 1 16 8 19 1 17 8 18 1 18 11 14 1 19 11 13 1 20 11 12 1 21 13 23 1 22 13 22 1 23 13 21 1 24 14 26 1 25 14 25 1 26 14 24 1 27 15 29 1 28 15 28 1 29 15 27 1 30 16 32 1 31 16 31 1 32 16 30 1 @SUBSTRUCTURE 1 SEYW 1 @COMMENT COMMENT 5-(DIMETHYLAMINO)-3,4-DIHYDRO-4,4-DIMETHYL-2-OXO-2H-IMIDAZO @MOLECULE SEZMEP 19 20 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 6.8716 14.1992 -2.7019 CL 1 UNCH -0.2273 2 CL2 8.3660 14.0953 0.4334 CL 1 UNCH -0.2900 3 CL3 5.5611 13.3554 0.3050 CL 1 UNCH -0.2900 4 CL4 5.2130 10.1197 1.1449 CL 1 UNCH -0.2900 5 CL5 7.8948 9.0527 1.6001 CL 1 UNCH -0.2900 6 CL6 6.6569 7.7798 -1.0736 CL 1 UNCH -0.1400 7 CL7 7.5944 9.4539 -3.2287 CL 1 UNCH -0.1400 8 O1 8.5633 12.2542 -1.8583 O.3 1 UNCH -0.2960 9 O2 7.0174 12.0711 2.6451 O.3 1 UNCH -0.6800 10 C1 7.4393 11.8987 -1.0339 C.3 1 UNCH 0.0930 11 C2 7.2373 12.7264 0.2319 C.3 1 UNCH 0.6750 12 C3 7.5107 11.7023 1.3505 C.3 1 UNCH 0.2800 13 C4 7.2694 12.5278 -2.4072 C.3 1 UNCH 0.2753 14 C5 6.9514 10.3568 0.8035 C.3 1 UNCH 0.7182 15 C6 7.1716 10.4399 -0.7195 C.2 1 UNCH -0.1782 16 C7 7.1515 9.3749 -1.5546 C.2 1 UNCH 0.2800 17 H1 7.3216 12.9765 2.8455 H 1 UNCH 0.4000 18 H2 8.6014 11.6017 1.4602 H 1 UNCH 0.0000 19 H3 6.9205 11.9507 -3.2469 H 1 UNCH 0.1000 @BOND 1 1 13 1 2 2 11 1 3 3 11 1 4 4 14 1 5 5 14 1 6 6 16 1 7 7 16 1 8 8 10 1 9 8 13 1 10 9 12 1 11 9 17 1 12 10 11 1 13 10 13 1 14 10 15 1 15 11 12 1 16 12 14 1 17 12 18 1 18 13 19 1 19 14 15 1 20 15 16 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (1R*,3S*)-2,2,4,4-TETRACHLORO-5-DICHLOROMETHYLENE-3-HYDROXY @MOLECULE SICNUN 26 26 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1034 0.4837 7.7842 C.2 1 UNCH 0.1000 2 C2 -1.4549 0.8346 8.0099 C.2 1 UNCH 0.1330 3 C3 -2.5141 0.1828 7.3504 C.2 1 UNCH -0.1500 4 C4 -2.2252 -0.8514 6.4549 C.2 1 UNCH 0.1330 5 C5 -0.9014 -1.2389 6.2240 C.2 1 UNCH -0.1500 6 C6 0.1398 -0.5782 6.8864 C.2 1 UNCH -0.1500 7 N1 1.0303 1.0857 8.3575 N.3 1 UNCH -0.4731 8 N2 -1.8209 1.8572 8.9857 N.2 1 UNCH 0.9070 9 O1 -2.7579 2.6114 8.6973 O.3 1 UNCH -0.5200 10 O2 -1.1935 1.8696 10.0532 O.2 1 UNCH -0.5200 11 N3 -3.3193 -1.5472 5.7637 N.2 1 UNCH 0.9070 12 O3 -3.0148 -2.4090 4.9286 O.3 1 UNCH -0.5200 13 O4 -4.4778 -1.2347 6.0682 O.2 1 UNCH -0.5200 14 N4 1.2423 2.4238 8.1033 N.2 1 UNCH 1.0440 15 O5 0.6076 2.9307 7.1733 O.3 1 UNCH -0.5200 16 O6 2.0647 2.9966 8.8222 O.2 1 UNCH -0.5200 17 C7 1.5481 0.5344 9.6104 C.3 1 UNCH 0.4301 18 C8 3.0322 0.2417 9.4752 C.2 1 UNCH 0.6590 19 O7 3.6416 0.0829 10.6682 O.3 1 UNCH -0.6500 20 O8 3.6582 0.0943 8.4370 O.2 1 UNCH -0.5700 21 H1 -3.5454 0.4788 7.5434 H 1 UNCH 0.1500 22 H2 -0.6592 -2.0427 5.5294 H 1 UNCH 0.1500 23 H3 1.1673 -0.8815 6.6752 H 1 UNCH 0.1500 24 H4 1.0604 -0.4169 9.8579 H 1 UNCH 0.0000 25 H5 1.3862 1.2210 10.4499 H 1 UNCH 0.0000 26 H6 4.5844 -0.0762 10.4453 H 1 UNCH 0.5000 @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 3 21 1 8 4 5 2 9 4 11 1 10 5 6 1 11 5 22 1 12 6 23 1 13 7 14 1 14 7 17 1 15 8 9 1 16 8 10 2 17 11 12 1 18 11 13 2 19 14 15 1 20 14 16 2 21 17 18 1 22 17 24 1 23 17 25 1 24 18 19 1 25 18 20 2 26 19 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,4-N-TRINITROANILINOACETIC ACID @MOLECULE SICPEZ 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.4886 2.1220 0.9463 S.3 1 UNCH -0.0800 2 O1 3.7085 -1.6430 3.8693 O.3 1 UNCH -0.5325 3 N1 5.6222 -0.1242 2.5764 N.2 1 UNCH -0.6290 4 C1 5.3581 0.7524 0.3748 C.2 1 UNCH -0.0450 5 C2 5.6128 0.8679 -0.9817 C.2 1 UNCH -0.1500 6 C3 5.0919 2.0711 -1.5431 C.2 1 UNCH -0.1500 7 C4 4.4549 2.8436 -0.6006 C.2 1 UNCH -0.1100 8 C5 5.7229 -0.3269 1.2926 C.2 1 UNCH 0.4740 9 C6 6.2372 -1.6166 0.6739 C.3 1 UNCH 0.0610 10 C7 6.0116 -1.1193 3.4869 C.2 1 UNCH 0.1790 11 C8 7.3526 -1.3355 3.8084 C.2 1 UNCH -0.1500 12 C9 7.7017 -2.3340 4.7225 C.2 1 UNCH -0.1500 13 C10 6.7100 -3.1102 5.3288 C.2 1 UNCH -0.1500 14 C11 5.3656 -2.8832 5.0349 C.2 1 UNCH -0.1500 15 C12 5.0309 -1.8849 4.1295 C.2 1 UNCH 0.0825 16 H1 3.7155 -0.8174 3.3426 H 1 UNCH 0.4500 17 H2 6.1558 0.1303 -1.5601 H 1 UNCH 0.1500 18 H3 5.1828 2.3556 -2.5844 H 1 UNCH 0.1500 19 H4 3.9718 3.8006 -0.7430 H 1 UNCH 0.1500 20 H5 6.0459 -2.4818 1.3123 H 1 UNCH 0.0000 21 H6 7.3146 -1.5266 0.5063 H 1 UNCH 0.0000 22 H7 5.7431 -1.8136 -0.2817 H 1 UNCH 0.0000 23 H8 8.1251 -0.7248 3.3505 H 1 UNCH 0.1500 24 H9 8.7474 -2.5025 4.9678 H 1 UNCH 0.1500 25 H10 6.9846 -3.8836 6.0418 H 1 UNCH 0.1500 26 H11 4.5869 -3.4678 5.5146 H 1 UNCH 0.1500 @BOND 1 1 4 1 2 1 7 1 3 2 15 1 4 2 16 1 5 3 8 2 6 3 10 1 7 4 5 2 8 4 8 1 9 5 6 1 10 5 17 1 11 6 7 2 12 6 18 1 13 7 19 1 14 8 9 1 15 9 20 1 16 9 21 1 17 9 22 1 18 10 11 1 19 10 15 2 20 11 12 2 21 11 23 1 22 12 13 1 23 12 24 1 24 13 14 2 25 13 25 1 26 14 15 1 27 14 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-(1-(2-THIENYL)ETHYLIDENEAMINO)PHENOL @MOLECULE SICSEC 22 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.5645 16.3955 2.4819 N.2 1 SICS -0.7068 2 N2 0.7046 15.2121 3.1395 N.3 1 SICS 0.8590 3 N3 1.9682 14.7393 3.3190 N.2 1 SICS -0.7068 4 C1 2.7005 15.6851 2.7353 C.2 1 SICS 0.5448 5 C2 1.8295 16.7129 2.2158 C.2 1 SICS 0.5448 6 N4 4.0592 15.7105 2.6274 N.2 1 SICS -0.5660 7 C3 4.4707 16.8281 1.9689 C.2 1 SICS 0.1600 8 C4 3.6253 17.8255 1.4648 C.2 1 SICS 0.1600 9 N5 2.2678 17.8241 1.5591 N.2 1 SICS -0.5660 10 C5 -0.4265 14.4966 3.6208 C.2 1 SICS -0.0230 11 C6 -1.7186 15.0059 3.4227 C.2 1 SICS -0.1500 12 C7 -2.8263 14.3001 3.8969 C.2 1 SICS -0.1500 13 C8 -2.6508 13.0898 4.5672 C.2 1 SICS -0.1500 14 C9 -1.3682 12.5797 4.7665 C.2 1 SICS -0.1500 15 C10 -0.2547 13.2787 4.2956 C.2 1 SICS -0.1500 16 H1 5.5477 16.9133 1.8467 H 1 SICS 0.1500 17 H2 4.0447 18.6866 0.9504 H 1 SICS 0.1500 18 H3 -1.8801 15.9484 2.9024 H 1 SICS 0.1500 19 H4 -3.8275 14.6955 3.7429 H 1 SICS 0.1500 20 H5 -3.5155 12.5429 4.9352 H 1 SICS 0.1500 21 H6 -1.2342 11.6358 5.2894 H 1 SICS 0.1500 22 H7 0.7366 12.8611 4.4628 H 1 SICS 0.1500 @BOND 1 1 5 2 2 1 2 1 3 2 10 1 4 2 3 1 5 3 4 2 6 4 6 am 7 4 5 1 8 5 9 am 9 6 7 2 10 7 16 1 11 7 8 1 12 8 17 1 13 8 9 2 14 10 15 1 15 10 11 2 16 11 18 1 17 11 12 1 18 12 19 1 19 12 13 2 20 13 20 1 21 13 14 1 22 14 21 1 23 14 15 2 24 15 22 1 @SUBSTRUCTURE 1 SICS 1 @COMMENT COMMENT 2-PHENYL-1,2,3-TRIAZOLO(4,5-B)PYRAZINE @MOLECULE SIDFIU 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 I1 1.6089 -0.1845 4.0887 I 1 UNCH -0.0900 2 N1 4.8910 4.0839 7.0392 N.1 1 UNCH -0.5571 3 N2 1.0237 3.3074 5.1723 N.1 1 UNCH -0.5571 4 C1 3.3887 1.0020 6.4261 C.2 1 UNCH 0.0000 5 C2 2.4947 -0.1010 5.9715 C.2 1 UNCH 0.0900 6 C3 2.4194 -1.2049 6.7497 C.2 1 UNCH -0.1500 7 C4 3.1792 2.3288 6.2103 C.2 1 UNCH 0.1300 8 C5 4.1123 3.3101 6.6639 C.1 1 UNCH 0.4921 9 C6 1.9918 2.8536 5.6232 C.1 1 UNCH 0.4921 10 H1 1.8321 -2.0686 6.4430 H 1 UNCH 0.1500 11 C3B 4.5825 0.5514 7.1844 C.2 1 UNCH -0.1500 12 C1B 3.2168 -1.2886 7.9988 C.2 1 UNCH 0.0000 13 C2B 4.5175 -0.5620 7.9498 C.2 1 UNCH 0.0900 14 H1B 5.5189 1.0923 7.0590 H 1 UNCH 0.1500 15 C4B 2.7359 -1.9768 9.0694 C.2 1 UNCH 0.1300 16 I1B 6.3020 -1.3098 8.7201 I 1 UNCH -0.0900 17 C5B 1.4862 -2.6653 9.0077 C.1 1 UNCH 0.4921 18 C6B 3.3649 -1.9851 10.3478 C.1 1 UNCH 0.4921 19 N1B 0.4704 -3.2197 8.9259 N.1 1 UNCH -0.5571 20 N2B 3.8433 -1.9858 11.4049 N.1 1 UNCH -0.5571 @BOND 1 1 5 1 2 2 8 3 3 3 9 3 4 4 5 1 5 4 7 2 6 4 11 1 7 5 6 2 8 6 10 1 9 6 12 1 10 7 8 1 11 7 9 1 12 11 13 2 13 11 14 1 14 12 13 1 15 12 15 2 16 13 16 1 17 15 17 1 18 15 18 1 19 17 19 3 20 18 20 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,5-DI-IODO-7,7,8,8-TETRACYANO-P-QUINODIMETHANE (AT -70 DEG @MOLECULE SIDRUS 38 38 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.5051 8.4925 7.7069 S.1 1 SIDR 0.7349 2 O1 2.0554 7.3689 6.9462 O.2 1 SIDR -0.6500 3 N1 3.3700 8.8389 4.2500 N.2 1 SIDR -0.4570 4 O2 2.5014 9.4695 8.1458 O.2 1 SIDR -0.6500 5 N2 4.6668 8.8809 4.6311 N.2 1 SIDR 0.0430 6 N3 4.8462 9.9533 5.2872 N.2 1 SIDR 0.0430 7 N4 3.6630 10.6143 5.3464 N.3 1 SIDR -0.4570 8 C1 2.7495 9.9771 4.5977 C.2 1 SIDR 0.6560 9 C2 1.3331 10.3852 4.2185 C.3 1 SIDR 0.3900 10 C3 1.1419 11.6419 3.3297 C.3 1 SIDR 0.0000 11 N5 0.5571 10.4645 5.4640 N.2 1 SIDR -0.2460 12 N6 0.2591 9.3113 5.8277 N.2 1 SIDR -0.4310 13 N7 0.1346 9.1236 7.1503 N.3 1 SIDR -0.1091 14 C4 2.8146 7.5793 3.8259 C.3 1 SIDR 0.5140 15 C5 0.9139 7.7582 9.2168 C.3 1 SIDR 0.1052 16 C6 3.5199 11.6261 6.3634 C.3 1 SIDR 0.5140 17 C7 -0.3447 11.7569 2.9287 C.3 1 SIDR 0.0000 18 C8 1.9747 11.4852 2.0415 C.3 1 SIDR 0.0000 19 C9 1.5551 12.9498 4.0179 C.3 1 SIDR 0.0000 20 H1 0.9785 9.5320 3.6219 H 1 SIDR 0.0000 21 H2 1.8113 7.4475 4.2357 H 1 SIDR 0.0000 22 H3 3.4428 6.7494 4.1623 H 1 SIDR 0.0000 23 H4 2.7614 7.5726 2.7340 H 1 SIDR 0.0000 24 H5 0.4918 8.5370 9.8558 H 1 SIDR 0.0000 25 H6 1.7612 7.2880 9.7219 H 1 SIDR 0.0000 26 H7 0.1624 7.0020 8.9791 H 1 SIDR 0.0000 27 H8 2.4723 11.7801 6.6221 H 1 SIDR 0.0000 28 H9 3.9419 12.5627 5.9898 H 1 SIDR 0.0000 29 H10 4.0709 11.3381 7.2633 H 1 SIDR 0.0000 30 H11 -0.9845 11.9252 3.8019 H 1 SIDR 0.0000 31 H12 -0.6920 10.8458 2.4284 H 1 SIDR 0.0000 32 H13 -0.5058 12.5931 2.2385 H 1 SIDR 0.0000 33 H14 3.0470 11.4356 2.2608 H 1 SIDR 0.0000 34 H15 1.8174 12.3315 1.3629 H 1 SIDR 0.0000 35 H16 1.7010 10.5720 1.5010 H 1 SIDR 0.0000 36 H17 1.0594 13.0749 4.9858 H 1 SIDR 0.0000 37 H18 1.2887 13.8174 3.4023 H 1 SIDR 0.0000 38 H19 2.6361 12.9970 4.1694 H 1 SIDR 0.0000 @BOND 1 1 15 1 2 1 13 1 3 1 4 2 4 1 2 2 5 3 14 1 6 3 8 2 7 3 5 1 8 5 6 2 9 6 7 1 10 7 16 1 11 7 8 am 12 8 9 1 13 9 20 1 14 9 11 1 15 9 10 1 16 10 19 1 17 10 18 1 18 10 17 1 19 11 12 2 20 12 13 1 21 14 23 1 22 14 22 1 23 14 21 1 24 15 26 1 25 15 25 1 26 15 24 1 27 16 29 1 28 16 28 1 29 16 27 1 30 17 32 1 31 17 31 1 32 17 30 1 33 18 35 1 34 18 34 1 35 18 33 1 36 19 38 1 37 19 37 1 38 19 36 1 @SUBSTRUCTURE 1 SIDR 1 @COMMENT COMMENT 5-(6-METHYLSULFONYL-2,2-DIMETHYL-4,5,6-TRIAZAHEX-4-EN-3-YL) @MOLECULE SINMIL 40 40 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -0.0543 0.5004 8.3368 P 1 SINM -0.4129 2 N1 -1.3752 -1.3672 9.9950 N.3 1 SINM -0.9280 3 N2 -1.3752 2.8084 7.3637 N.3 1 SINM -0.9280 4 C1 -1.3752 -0.8286 8.6131 C.3 1 SINM 0.7180 5 C2 -1.3752 1.3331 7.2779 C.3 1 SINM 0.7180 6 C3 0.9425 -0.2639 6.9689 C.3 1 SINM 0.1669 7 C4 2.0508 -1.1644 7.4816 C.3 1 SINM 0.0000 8 C5 -0.1427 -2.2005 10.2310 C.3 1 SINM 0.5030 9 C6 -2.6111 3.3614 6.6992 C.3 1 SINM 0.5030 10 H1 -1.3752 -0.5961 10.6754 H 1 SINM 0.4500 11 H2 -1.3752 3.1104 8.3468 H 1 SINM 0.4500 12 H3 -1.3752 -1.5741 7.8134 H 1 SINM 0.0000 13 H4 -1.3752 0.9309 6.2602 H 1 SINM 0.0000 14 H5 0.2992 -0.8264 6.2843 H 1 SINM 0.0000 15 H6 1.3926 0.5503 6.3902 H 1 SINM 0.0000 16 H7 2.6705 -1.5070 6.6462 H 1 SINM 0.0000 17 H8 1.6493 -2.0533 7.9760 H 1 SINM 0.0000 18 H9 2.7026 -0.6430 8.1908 H 1 SINM 0.0000 19 H10 -0.0851 -2.9772 9.4633 H 1 SINM 0.0000 20 H11 0.7356 -1.5524 10.2205 H 1 SINM 0.0000 21 H12 -0.2264 -2.6517 11.2242 H 1 SINM 0.0000 22 H13 -2.6643 2.9840 5.6739 H 1 SINM 0.0000 23 H14 -2.5343 4.4526 6.7028 H 1 SINM 0.0000 24 H15 -3.4904 3.0717 7.2783 H 1 SINM 0.0000 25 P1A -2.6961 0.5004 8.3368 P 1 SINM -0.4129 26 C5A -2.6078 -2.2005 10.2310 C.3 1 SINM 0.5030 27 C6A -0.1393 3.3614 6.6992 C.3 1 SINM 0.5030 28 C3A -3.6929 -0.2638 6.9689 C.3 1 SINM 0.1669 29 H10A -2.6653 -2.9772 9.4633 H 1 SINM 0.0000 30 H11A -3.4861 -1.5524 10.2205 H 1 SINM 0.0000 31 H12A -2.5241 -2.6517 11.2242 H 1 SINM 0.0000 32 H13A -0.0861 2.9840 5.6739 H 1 SINM 0.0000 33 H14A -0.2161 4.4526 6.7028 H 1 SINM 0.0000 34 H15A 0.7400 3.0717 7.2783 H 1 SINM 0.0000 35 C4A -4.8013 -1.1644 7.4816 C.3 1 SINM 0.0000 36 H5A -3.0496 -0.8264 6.2843 H 1 SINM 0.0000 37 H6A -4.1430 0.5504 6.3902 H 1 SINM 0.0000 38 H7A -5.4210 -1.5070 6.6462 H 1 SINM 0.0000 39 H8A -4.3998 -2.0533 7.9760 H 1 SINM 0.0000 40 H9A -5.4531 -0.6430 8.1908 H 1 SINM 0.0000 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 2 4 1 5 2 8 1 6 2 10 1 7 2 26 1 8 3 5 1 9 3 9 1 10 3 11 1 11 3 27 1 12 4 12 1 13 4 25 1 14 5 13 1 15 5 25 1 16 6 7 1 17 6 14 1 18 6 15 1 19 7 16 1 20 7 17 1 21 7 18 1 22 8 19 1 23 8 20 1 24 8 21 1 25 9 22 1 26 9 23 1 27 9 24 1 28 25 28 1 29 26 29 1 30 26 30 1 31 26 31 1 32 27 32 1 33 27 33 1 34 27 34 1 35 28 35 1 36 28 36 1 37 28 37 1 38 35 38 1 39 35 39 1 40 35 40 1 @SUBSTRUCTURE 1 SINM 1 @COMMENT COMMENT 1,3-DIETHYL-2,4-BIS(DIMETHYLAMINO)-1LAMBDA-3-,3LAMBDA-3--DI @MOLECULE SIYLOB 38 38 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.3159 5.5863 4.3256 S.3 1 UNCH -0.4600 2 P1 2.7268 1.6314 6.0127 P 1 UNCH 1.2424 3 O1 3.2286 1.9332 7.3957 O.2 1 UNCH -0.7000 4 O2 3.5609 0.4720 5.2553 O.3 1 UNCH -0.5512 5 O3 1.2291 1.0290 5.9814 O.3 1 UNCH -0.5512 6 N1 4.0324 3.6749 4.9577 N.3 1 UNCH -0.9000 7 C1 3.9869 4.8845 4.1307 C.3 1 UNCH 0.5000 8 C2 2.6837 3.0412 4.8763 C.3 1 UNCH 0.2700 9 C3 1.6316 4.1192 5.1851 C.3 1 UNCH 0.2300 10 C4 5.1113 5.8824 4.5018 C.3 1 UNCH 0.0000 11 C5 5.0957 7.1362 3.6162 C.3 1 UNCH 0.0000 12 C6 6.4961 5.2261 4.3907 C.3 1 UNCH 0.0000 13 C7 1.4894 4.4747 6.6685 C.3 1 UNCH 0.0000 14 C8 0.2648 3.7884 4.5837 C.3 1 UNCH 0.0000 15 C9 0.9588 -0.0454 6.8604 C.3 1 UNCH 0.2800 16 C10 4.9623 0.6217 5.1461 C.3 1 UNCH 0.2800 17 H1 4.1932 3.9528 5.9305 H 1 UNCH 0.3600 18 H2 4.0963 4.5932 3.0791 H 1 UNCH 0.0000 19 H3 2.5445 2.6358 3.8651 H 1 UNCH 0.0000 20 H4 4.9836 6.2051 5.5443 H 1 UNCH 0.0000 21 H5 5.9396 7.7919 3.8576 H 1 UNCH 0.0000 22 H6 5.1685 6.8717 2.5557 H 1 UNCH 0.0000 23 H7 4.1848 7.7246 3.7601 H 1 UNCH 0.0000 24 H8 7.2873 5.9455 4.6285 H 1 UNCH 0.0000 25 H9 6.6750 4.8499 3.3776 H 1 UNCH 0.0000 26 H10 6.6013 4.3896 5.0888 H 1 UNCH 0.0000 27 H11 2.4480 4.7229 7.1372 H 1 UNCH 0.0000 28 H12 1.0548 3.6407 7.2302 H 1 UNCH 0.0000 29 H13 0.8189 5.3308 6.8129 H 1 UNCH 0.0000 30 H14 -0.4355 4.6256 4.6897 H 1 UNCH 0.0000 31 H15 -0.1911 2.9288 5.0843 H 1 UNCH 0.0000 32 H16 0.3354 3.5446 3.5172 H 1 UNCH 0.0000 33 H17 -0.0583 -0.4004 6.6767 H 1 UNCH 0.0000 34 H18 1.0331 0.2923 7.8975 H 1 UNCH 0.0000 35 H19 1.6575 -0.8677 6.6849 H 1 UNCH 0.0000 36 H20 5.4091 -0.3692 5.0313 H 1 UNCH 0.0000 37 H21 5.3831 1.0923 6.0387 H 1 UNCH 0.0000 38 H22 5.2016 1.2150 4.2605 H 1 UNCH 0.0000 @BOND 1 1 7 1 2 1 9 1 3 2 3 2 4 2 4 1 5 2 5 1 6 2 8 1 7 4 16 1 8 5 15 1 9 6 7 1 10 6 8 1 11 6 17 1 12 7 10 1 13 7 18 1 14 8 9 1 15 8 19 1 16 9 13 1 17 9 14 1 18 10 11 1 19 10 12 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 33 15 33 1 34 15 34 1 35 15 35 1 36 16 36 1 37 16 37 1 38 16 38 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (2RS,4RS)-CIS-3-ISOPROPYL-5,5-DIMETHYL-4-THIAZOLIDINYLPHOSP @MOLECULE SIZJIU 38 40 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 2.3059 5.0164 2.7158 O.3 1 UNCH -0.2960 2 O2 0.2043 6.8965 3.9300 O.3 1 UNCH -0.6800 3 O3 1.1174 2.3786 3.9340 O.3 1 UNCH -0.5600 4 O4 3.2445 1.1548 5.3759 O.3 1 UNCH -0.6800 5 O5 3.6166 -1.6752 4.6051 O.3 1 UNCH -0.6800 6 O6 3.6633 -2.0633 1.8037 O.3 1 UNCH -0.6800 7 O7 1.4724 0.8960 2.1492 O.3 1 UNCH -0.5600 8 O8 0.4945 -1.2232 0.5305 O.3 1 UNCH -0.6800 9 N1 -1.4622 2.3726 1.5937 N.1 1 UNCH -0.5571 10 C1 0.4735 3.3522 3.1017 C.3 1 UNCH 0.5750 11 C2 1.3891 4.0703 2.1377 C.3 1 UNCH -0.0470 12 C3 1.0798 5.5249 2.1736 C.3 1 UNCH -0.0470 13 C4 -0.0388 5.7446 3.1444 C.3 1 UNCH 0.3750 14 C5 -0.0659 4.4773 4.0150 C.3 1 UNCH 0.0000 15 C6 -0.6122 2.7907 2.2670 C.1 1 UNCH 0.3571 16 C7 2.0624 1.5200 3.2819 C.3 1 UNCH 0.5600 17 C8 2.5192 0.4839 4.3315 C.3 1 UNCH 0.2800 18 C9 3.4001 -0.5908 3.6870 C.3 1 UNCH 0.2800 19 C10 2.7446 -1.1550 2.4205 C.3 1 UNCH 0.2800 20 C11 2.3720 -0.0007 1.4810 C.3 1 UNCH 0.2800 21 C12 1.6725 -0.4891 0.2076 C.3 1 UNCH 0.2800 22 H1 1.1247 6.8480 4.2477 H 1 UNCH 0.4000 23 H2 2.6031 1.7432 5.8147 H 1 UNCH 0.4000 24 H3 4.1436 -2.3320 4.1106 H 1 UNCH 0.4000 25 H4 3.1285 -2.6746 1.2610 H 1 UNCH 0.4000 26 H5 -0.1158 -0.5864 0.9537 H 1 UNCH 0.4000 27 H6 1.6504 3.5776 1.2142 H 1 UNCH 0.1000 28 H7 1.0881 6.1344 1.2854 H 1 UNCH 0.1000 29 H8 -0.9869 5.8711 2.6113 H 1 UNCH 0.0000 30 H9 -1.0702 4.2758 4.4054 H 1 UNCH 0.0000 31 H10 0.5816 4.6044 4.8935 H 1 UNCH 0.0000 32 H11 2.9219 2.1286 2.9732 H 1 UNCH 0.0000 33 H12 1.6509 0.0091 4.8057 H 1 UNCH 0.0000 34 H13 4.3938 -0.1829 3.4631 H 1 UNCH 0.0000 35 H14 1.8581 -1.7297 2.7182 H 1 UNCH 0.0000 36 H15 3.2700 0.5509 1.1730 H 1 UNCH 0.0000 37 H16 2.3278 -1.1364 -0.3825 H 1 UNCH 0.0000 38 H17 1.3722 0.3587 -0.4174 H 1 UNCH 0.0000 @BOND 1 1 11 1 2 1 12 1 3 2 13 1 4 2 22 1 5 3 10 1 6 3 16 1 7 4 17 1 8 4 23 1 9 5 18 1 10 5 24 1 11 6 19 1 12 6 25 1 13 7 16 1 14 7 20 1 15 8 21 1 16 8 26 1 17 9 15 3 18 10 11 1 19 10 14 1 20 10 15 1 21 11 12 1 22 11 27 1 23 12 13 1 24 12 28 1 25 13 14 1 26 13 29 1 27 14 30 1 28 14 31 1 29 16 17 1 30 16 32 1 31 17 18 1 32 17 33 1 33 18 19 1 34 18 34 1 35 19 20 1 36 19 35 1 37 20 21 1 38 20 36 1 39 21 37 1 40 21 38 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (1R,2R,3R,4R)-1-(BETA-D-GLUCOPYRANOSYLOXY)-2,3-EPOXY-4-HYDR @MOLECULE SIZWUT 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.8274 0.4612 -0.1446 S.3 1 UNCH -0.0800 2 C1 5.1186 2.1492 -0.3608 C.2 1 UNCH 0.1981 3 N1 6.3898 2.5059 -0.3013 N.2 1 UNCH -0.5653 4 C2 7.1955 1.3883 -0.0530 C.2 1 UNCH 0.1412 5 C3 6.5043 0.1977 0.0588 C.2 1 UNCH -0.1100 6 C4 8.6483 1.5041 0.0730 C.2 1 UNCH 0.7160 7 N2 9.1126 2.7804 -0.0660 N.3 1 UNCH -0.8000 8 O1 9.4003 0.5602 0.2867 O.2 1 UNCH -0.5700 9 C5 3.9831 3.1096 -0.6219 C.3 1 UNCH 0.5982 10 C6 3.1954 2.9066 -1.8712 C.2 1 UNCH -0.2882 11 C7 1.8984 2.8012 -1.5857 C.2 1 UNCH -0.2882 12 C8 1.6913 2.9267 -0.1190 C.3 1 UNCH 0.4182 13 C9 0.9522 1.7427 0.5118 C.3 1 UNCH 0.2800 14 O2 3.0211 2.9927 0.4569 O.3 1 UNCH -0.5600 15 O3 0.8303 1.9372 1.9221 O.3 1 UNCH -0.6800 16 H1 6.9062 -0.7886 0.2471 H 1 UNCH 0.1500 17 H2 10.0969 2.9646 0.0515 H 1 UNCH 0.3700 18 H3 8.4527 3.5379 -0.1935 H 1 UNCH 0.3700 19 H4 4.3725 4.1345 -0.5991 H 1 UNCH 0.0000 20 H5 3.6294 2.8725 -2.8596 H 1 UNCH 0.1500 21 H6 1.1044 2.6704 -2.3066 H 1 UNCH 0.1500 22 H7 1.1852 3.8663 0.1289 H 1 UNCH 0.0000 23 H8 -0.0539 1.6363 0.0947 H 1 UNCH 0.0000 24 H9 1.4949 0.8039 0.3591 H 1 UNCH 0.0000 25 H10 1.7267 2.1706 2.2332 H 1 UNCH 0.4000 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 16 1 9 6 7 am 10 6 8 2 11 7 17 1 12 7 18 1 13 9 10 1 14 9 14 1 15 9 19 1 16 10 11 2 17 10 20 1 18 11 12 1 19 11 21 1 20 12 13 1 21 12 14 1 22 12 22 1 23 13 15 1 24 13 23 1 25 13 24 1 26 15 25 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-(2',3'-DIDEOXY-BETA-D-GLYCERO-PENT-2-ENOFURANOSYL)THIAZOL @MOLECULE SLFNMB04 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 9.6868 2.4212 -7.0696 C.2 1 UNCH 0.1000 2 C2 9.1657 3.2196 -6.0461 C.2 1 UNCH -0.1500 3 C3 8.9162 2.6861 -4.7791 C.2 1 UNCH -0.1500 4 C4 9.2232 1.3475 -4.5257 C.2 1 UNCH -0.0090 5 C5 9.8105 0.5561 -5.5139 C.2 1 UNCH -0.1500 6 C6 10.0543 1.1038 -6.7762 C.2 1 UNCH -0.1500 7 N1 10.0445 2.9941 -8.2939 N.3 1 UNCH -0.9000 8 S1 8.9087 0.6764 -2.9105 S.1 1 UNCH 1.4470 9 O1 9.3893 1.6451 -1.9485 O.2 1 UNCH -0.6500 10 O2 9.3681 -0.6962 -2.8910 O.2 1 UNCH -0.6500 11 N2 7.2503 0.6950 -2.8251 N.3 1 UNCH -0.7030 12 C7 6.3900 -0.0502 -3.6075 C.2 1 UNCH 0.4338 13 C8 6.6682 -1.1452 -4.4491 C.2 1 UNCH -0.1500 14 C9 5.4472 -1.4914 -4.9734 C.2 1 UNCH -0.0400 15 O3 4.4964 -0.6573 -4.4759 O.3 1 UNCH -0.0191 16 N3 5.0879 0.2463 -3.6114 N.2 1 UNCH -0.4097 17 C10 4.9841 -2.5315 -5.9075 C.3 1 UNCH 0.1800 18 H1 8.9537 4.2705 -6.2281 H 1 UNCH 0.1500 19 H2 8.5042 3.3218 -3.9992 H 1 UNCH 0.1500 20 H3 10.0991 -0.4725 -5.3114 H 1 UNCH 0.1500 21 H4 10.5418 0.4926 -7.5320 H 1 UNCH 0.1500 22 H5 9.4995 3.8128 -8.5458 H 1 UNCH 0.4000 23 H6 10.1210 2.3312 -9.0588 H 1 UNCH 0.4000 24 H7 6.8413 1.4267 -2.2508 H 1 UNCH 0.4200 25 H8 7.6112 -1.6332 -4.6413 H 1 UNCH 0.1500 26 H9 4.2595 -3.1904 -5.4196 H 1 UNCH 0.0000 27 H10 5.8200 -3.1448 -6.2581 H 1 UNCH 0.0000 28 H11 4.5056 -2.0776 -6.7807 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 18 1 6 3 4 2 7 3 19 1 8 4 5 1 9 4 8 1 10 5 6 2 11 5 20 1 12 6 21 1 13 7 22 1 14 7 23 1 15 8 9 2 16 8 10 2 17 8 11 1 18 11 12 am 19 11 24 1 20 12 13 1 21 12 16 2 22 13 14 2 23 13 25 1 24 14 15 1 25 14 17 1 26 15 16 1 27 17 26 1 28 17 27 1 29 17 28 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-(5-METHYL-3-ISOXAZOLYL)-SULFANILAMIDE (FORM II, DRUG) SUL @MOLECULE SOGVOZ 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 6.1946 0.6917 0.3111 O.2 1 UNCH -0.5700 2 O2 6.0493 3.5767 -0.6898 O.3 1 UNCH -0.5200 3 O3 6.8527 3.2231 -2.7184 O.2 1 UNCH -0.5200 4 N1 6.9208 3.1934 -1.4823 N.2 1 UNCH 0.9610 5 N2 9.3645 3.2319 -1.2666 N.2 1 UNCH -0.5653 6 N3 9.6441 1.6770 0.2881 N.3 1 UNCH 0.0476 7 N4 9.2204 0.4315 2.2544 N.3 1 UNCH -0.6390 8 N5 7.9492 0.0523 1.6894 N.3 1 UNCH -0.3511 9 C1 7.3608 0.8127 0.6631 C.2 1 UNCH 0.7150 10 C2 8.2897 1.7054 0.0373 C.2 1 UNCH -0.2366 11 C3 8.1399 2.6937 -0.9071 C.2 1 UNCH 0.3062 12 C4 10.2471 2.5808 -0.5391 C.2 1 UNCH 0.0365 13 C5 10.2617 0.7447 1.2351 C.3 1 UNCH 0.5256 14 C6 11.4468 1.3777 1.9820 C.3 1 UNCH 0.0000 15 C7 10.7158 -0.5382 0.5253 C.3 1 UNCH 0.0000 16 C8 7.1430 -0.8770 2.4594 C.3 1 UNCH 0.3001 17 H1 9.0538 1.2634 2.8287 H 1 UNCH 0.3600 18 H2 11.3189 2.7331 -0.5787 H 1 UNCH 0.1500 19 H3 12.2816 1.5883 1.3039 H 1 UNCH 0.0000 20 H4 11.8264 0.7090 2.7638 H 1 UNCH 0.0000 21 H5 11.1657 2.3250 2.4581 H 1 UNCH 0.0000 22 H6 11.1173 -1.2665 1.2392 H 1 UNCH 0.0000 23 H7 11.5023 -0.3221 -0.2075 H 1 UNCH 0.0000 24 H8 9.8961 -1.0208 -0.0196 H 1 UNCH 0.0000 25 H9 7.7804 -1.6674 2.8661 H 1 UNCH 0.0000 26 H10 6.3728 -1.3262 1.8260 H 1 UNCH 0.0000 27 H11 6.6586 -0.3299 3.2736 H 1 UNCH 0.0000 @BOND 1 1 9 2 2 2 4 1 3 3 4 2 4 4 11 1 5 5 11 1 6 5 12 2 7 6 10 1 8 6 12 am 9 6 13 1 10 7 8 1 11 7 13 1 12 7 17 1 13 8 9 am 14 8 16 1 15 9 10 1 16 10 11 2 17 12 18 1 18 13 14 1 19 13 15 1 20 14 19 1 21 14 20 1 22 14 21 1 23 15 22 1 24 15 23 1 25 15 24 1 26 16 25 1 27 16 26 1 28 16 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,2,3,4-TETRAHYDRO-2,4,4-TRIMETHYL-8-NITROIMIDAZO(1,5-D)(1, @MOLECULE SOHXOC 32 32 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 6.0774 5.6340 -2.3123 C.2 1 SOHX 1.2000 2 C2 4.3126 3.2819 -0.3313 C.2 1 SOHX 0.3746 3 C3 5.1424 2.0257 -0.4752 C.3 1 SOHX 0.0610 4 C4 3.1037 3.2329 0.5265 C.2 1 SOHX 0.0288 5 C5 2.1734 2.2790 0.7137 C.2 1 SOHX 0.1648 6 C6 2.0382 0.9695 0.0229 C.3 1 SOHX 0.1382 7 C7 2.6331 4.3386 1.3494 C.2 1 SOHX 0.3756 8 C8 0.1259 2.1990 2.2032 C.2 1 SOHX 1.2000 9 N1 7.1666 5.7116 -3.0847 N.3 1 SOHX -0.9667 10 N2 5.3181 6.7199 -2.1430 N.3 1 SOHX -0.9667 11 N3 5.7389 4.4550 -1.6995 N.2 1 SOHX -0.6487 12 N4 4.6237 4.4153 -0.9062 N.2 1 SOHX -0.3180 13 N5 1.5474 4.0726 1.9932 N.2 1 SOHX -0.3180 14 N6 1.2558 2.7817 1.6281 N.2 1 SOHX -0.5017 15 N7 -0.2297 0.9118 2.0590 N.3 1 SOHX -0.9667 16 N8 -0.6630 2.9714 2.9742 N.3 1 SOHX -0.9667 17 H1 6.3442 3.6575 -1.8765 H 1 SOHX 0.4500 18 H2 3.1839 5.2887 1.3884 H 1 SOHX 0.0600 19 H3 7.4214 6.5806 -3.5401 H 1 SOHX 0.4500 20 H4 7.7804 4.9232 -3.2449 H 1 SOHX 0.4500 21 H5 4.4940 6.6353 -1.5617 H 1 SOHX 0.4500 22 H6 5.5254 7.6111 -2.5720 H 1 SOHX 0.4500 23 H7 5.0645 1.6526 -1.5000 H 1 SOHX 0.0000 24 H8 4.8208 1.2457 0.2188 H 1 SOHX 0.0000 25 H9 6.1891 2.2480 -0.2470 H 1 SOHX 0.0000 26 H10 2.2835 0.1477 0.7015 H 1 SOHX 0.0000 27 H11 1.0202 0.8375 -0.3565 H 1 SOHX 0.0000 28 H12 2.6956 0.8935 -0.8475 H 1 SOHX 0.0000 29 H13 0.3423 0.2240 1.5989 H 1 SOHX 0.4500 30 H14 -1.0790 0.5671 2.4907 H 1 SOHX 0.4500 31 H15 -0.3826 3.9394 3.0998 H 1 SOHX 0.4500 32 H16 -1.4946 2.6411 3.4412 H 1 SOHX 0.4500 @BOND 1 1 11 2 2 1 10 am 3 1 9 am 4 2 12 2 5 2 4 1 6 2 3 1 7 3 25 1 8 3 24 1 9 3 23 1 10 4 7 1 11 4 5 2 12 5 14 1 13 5 6 1 14 6 28 1 15 6 27 1 16 6 26 1 17 7 18 1 18 7 13 2 19 8 16 am 20 8 15 am 21 8 14 2 22 9 20 1 23 9 19 1 24 10 22 1 25 10 21 1 26 11 17 1 27 11 12 1 28 13 14 1 29 15 30 1 30 15 29 1 31 16 32 1 32 16 31 1 @SUBSTRUCTURE 1 SOHX 1 @COMMENT COMMENT 4-((1-AMIDINIOHYDRAZONO)ETHYL)-5-METHYL-1-PYRAZOLECARBOXAMI @MOLECULE SOJNEK 22 22 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 8.4822 -0.5375 1.5450 S.3 1 UNCH -0.2820 2 C1 6.7368 -0.7139 1.7038 C.2 1 UNCH 0.6140 3 N1 6.1056 -1.2684 0.7049 N.2 1 UNCH -0.4920 4 N2 7.0270 -1.6019 -0.2596 N.3 1 UNCH -0.3771 5 C2 8.3434 -1.2348 -0.0658 C.2 1 UNCH 0.6410 6 S2 5.8580 -0.1670 3.1473 S.1 1 UNCH 1.4150 7 O1 6.3175 -0.9668 4.2622 O.2 1 UNCH -0.6500 8 N3 4.2175 -0.5498 2.9708 N.3 1 UNCH -0.9780 9 O2 5.9097 1.2787 3.1639 O.2 1 UNCH -0.6500 10 C3 6.5172 -2.0343 -1.5462 C.3 1 UNCH 0.3691 11 N4 9.3055 -1.3990 -0.9139 N.2 1 UNCH -0.6610 12 C4 10.5487 -0.9283 -0.5875 C.2 1 UNCH 0.7200 13 O3 10.8411 0.2614 -0.5433 O.2 1 UNCH -0.5700 14 C5 11.5721 -2.0092 -0.3661 C.3 1 UNCH 0.0610 15 H1 3.9245 -1.1444 3.7478 H 1 UNCH 0.4200 16 H2 3.6744 0.3133 2.9114 H 1 UNCH 0.4200 17 H3 11.8113 -2.4869 -1.3195 H 1 UNCH 0.0000 18 H4 11.1848 -2.7523 0.3362 H 1 UNCH 0.0000 19 H5 12.4811 -1.5728 0.0571 H 1 UNCH 0.0000 20 H6 7.1875 -2.7671 -2.0070 H 1 UNCH 0.0000 21 H7 5.5353 -2.5078 -1.4392 H 1 UNCH 0.0000 22 H8 6.4152 -1.1783 -2.2208 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 6 1 5 3 4 1 6 4 5 am 7 4 10 1 8 5 11 2 9 6 7 2 10 6 8 1 11 6 9 2 12 8 15 1 13 8 16 1 14 10 20 1 15 10 21 1 16 10 22 1 17 11 12 am 18 12 13 2 19 12 14 1 20 14 17 1 21 14 18 1 22 14 19 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-(3-METHYL-5-SULFAMOYL-1,3,4-THIADIAZOL-2(3H)-YLIDENE)ACET @MOLECULE SOMKIO 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.0494 8.0734 6.5518 S.2 1 SOMK 0.1345 2 BR1 1.2250 10.6781 8.5765 BR 1 SOMK -0.2190 3 BR2 1.4844 8.6250 11.0146 BR 1 SOMK -0.2190 4 N1 2.1268 7.1322 8.0173 N.3 1 SOMK -0.5851 5 N2 1.7162 4.0074 6.7141 N.1 1 SOMK -0.5571 6 O1 -1.0303 7.0421 6.4142 O.2 1 SOMK -0.5000 7 O2 3.9522 8.5507 8.2881 O.2 1 SOMK -0.5700 8 C1 1.5709 7.4158 5.6673 C.3 1 SOMK 0.1935 9 C2 2.3628 6.5665 6.6953 C.3 1 SOMK 0.5001 10 C3 0.7991 7.7264 8.2627 C.3 1 SOMK 0.3970 11 C4 1.5036 8.8351 9.0844 C.3 1 SOMK 0.4910 12 C5 2.8002 8.2331 8.4667 C.2 1 SOMK 0.5770 13 C6 1.9869 5.1361 6.7032 C.1 1 SOMK 0.3571 14 C7 2.3865 8.6397 5.2026 C.3 1 SOMK 0.0000 15 C8 1.1312 6.6537 4.4056 C.3 1 SOMK 0.0000 16 H1 3.4368 6.6302 6.4788 H 1 SOMK 0.0000 17 H2 0.1577 7.0561 8.8458 H 1 SOMK 0.0000 18 H3 2.6714 9.3000 6.0246 H 1 SOMK 0.0000 19 H4 1.8147 9.2519 4.4946 H 1 SOMK 0.0000 20 H5 3.3063 8.3236 4.6976 H 1 SOMK 0.0000 21 H6 0.4531 5.8234 4.6291 H 1 SOMK 0.0000 22 H7 1.9989 6.2461 3.8745 H 1 SOMK 0.0000 23 H8 0.5966 7.3123 3.7105 H 1 SOMK 0.0000 @BOND 1 1 10 1 2 1 8 1 3 1 6 2 4 2 11 1 5 3 11 1 6 4 12 am 7 4 10 1 8 4 9 1 9 5 13 3 10 7 12 2 11 8 15 1 12 8 14 1 13 8 9 1 14 9 16 1 15 9 13 1 16 10 17 1 17 10 11 1 18 11 12 1 19 14 20 1 20 14 19 1 21 14 18 1 22 15 23 1 23 15 22 1 24 15 21 1 @SUBSTRUCTURE 1 SOMK 1 @COMMENT COMMENT (2S(2ALPHA,4ALPHA(R*),5ALPHA))-6,6-DIBROMO-2,2-DIMETHYL-7-O @MOLECULE SONZIE 36 38 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.8112 5.3942 3.7332 S.3 1 UNCH -0.0800 2 N1 4.2114 4.5843 5.7409 N.2 1 UNCH -0.5653 3 N2 2.7797 6.3617 6.2325 N.3 1 UNCH -0.8840 4 N3 6.6840 0.8712 3.4858 N.3 1 UNCH -0.8100 5 C1 3.3101 5.4665 5.3815 C.2 1 UNCH 0.4621 6 C2 4.5460 3.8081 4.6540 C.2 1 UNCH 0.1812 7 C3 3.8983 4.1098 3.4794 C.2 1 UNCH -0.1400 8 C4 4.0953 3.4270 2.1771 C.3 1 UNCH 0.1800 9 C5 5.3873 2.5950 2.2222 C.3 1 UNCH 0.0000 10 C6 5.5001 1.7849 3.5485 C.3 1 UNCH 0.4082 11 C7 5.5276 2.7697 4.7367 C.2 1 UNCH -0.0922 12 C8 6.4240 2.6767 5.7336 C.2 1 UNCH -0.2882 13 C9 7.4338 1.5790 5.7688 C.3 1 UNCH 0.1382 14 C10 7.0540 0.4164 4.8443 C.3 1 UNCH 0.2700 15 C11 6.4156 -0.3016 2.6251 C.3 1 UNCH 0.2700 16 C12 7.7082 -0.9908 2.1667 C.3 1 UNCH 0.0000 17 C13 7.4136 -2.1272 1.1975 C.3 1 UNCH 0.0000 18 H2 4.5954 1.1692 3.6699 H 1 UNCH 0.0000 19 H3 6.4395 3.4118 6.5337 H 1 UNCH 0.1500 20 H4 1.8555 6.7115 6.0139 H 1 UNCH 0.4000 21 H5 2.9096 6.1354 7.2122 H 1 UNCH 0.4000 22 H6 4.1526 4.1479 1.3539 H 1 UNCH 0.0000 23 H7 3.2422 2.7658 1.9823 H 1 UNCH 0.0000 24 H8 6.2551 3.2639 2.1307 H 1 UNCH 0.0000 25 H9 5.3988 1.9537 1.3359 H 1 UNCH 0.0000 26 H10 7.5226 1.2016 6.7940 H 1 UNCH 0.0000 27 H11 8.4111 1.9870 5.4850 H 1 UNCH 0.0000 28 H12 6.2268 -0.1509 5.2937 H 1 UNCH 0.0000 29 H13 7.9175 -0.2561 4.8087 H 1 UNCH 0.0000 30 H14 5.8805 -0.0035 1.7184 H 1 UNCH 0.0000 31 H15 5.7613 -1.0200 3.1367 H 1 UNCH 0.0000 32 H16 8.2603 -1.4016 3.0180 H 1 UNCH 0.0000 33 H17 8.3633 -0.2627 1.6734 H 1 UNCH 0.0000 34 H18 8.3453 -2.6077 0.8829 H 1 UNCH 0.0000 35 H19 6.9036 -1.7580 0.3020 H 1 UNCH 0.0000 36 H20 6.7802 -2.8872 1.6661 H 1 UNCH 0.0000 @BOND 1 1 5 1 2 1 7 1 3 2 5 2 4 2 6 1 5 3 5 am 6 3 20 1 7 3 21 1 8 4 10 1 9 4 14 1 10 4 15 1 11 6 7 2 12 6 11 1 13 7 8 1 14 8 9 1 15 8 22 1 16 8 23 1 17 9 10 1 18 9 24 1 19 9 25 1 20 10 11 1 21 10 18 1 22 11 12 2 23 12 13 1 24 12 19 1 25 13 14 1 26 13 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 15 16 1 31 15 30 1 32 15 31 1 33 16 17 1 34 16 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 17 36 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (+-)-4,5,5A,6,7,8-HEXAHYDRO-6-N-PROPYLTHIAZOLO(4,5-F)QUINOL @MOLECULE SOPZEC 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.4379 5.5868 10.4263 S.3 1 UNCH -0.1400 2 S2 3.3550 7.1249 9.4129 S.3 1 UNCH -0.1400 3 O1 5.2136 7.9325 11.6936 O.2 1 UNCH -0.5700 4 N1 -0.6638 4.6087 7.2245 N.1 1 UNCH -0.5571 5 N2 2.4746 7.1328 5.5369 N.1 1 UNCH -0.5571 6 C1 2.8423 6.4899 10.9473 C.2 1 UNCH 0.1090 7 C2 1.9645 6.2158 8.8863 C.2 1 UNCH 0.1090 8 C3 1.4458 6.0478 7.6503 C.2 1 UNCH 0.1610 9 C4 0.2822 5.2546 7.4108 C.1 1 UNCH 0.4921 10 C5 2.0168 6.6481 6.4867 C.1 1 UNCH 0.4921 11 C6 3.2997 6.5976 12.2008 C.2 1 UNCH -0.1046 12 C7 4.5079 7.3903 12.5375 C.2 1 UNCH 0.4946 13 C8 4.8644 7.4717 14.0000 C.3 1 UNCH 0.0610 14 H1 2.7883 6.0970 13.0136 H 1 UNCH 0.1500 15 H2 3.9821 7.3279 14.6298 H 1 UNCH 0.0000 16 H3 5.6098 6.7077 14.2344 H 1 UNCH 0.0000 17 H4 5.2695 8.4644 14.2166 H 1 UNCH 0.0000 @BOND 1 1 6 1 2 1 7 1 3 2 6 1 4 2 7 1 5 3 12 2 6 4 9 3 7 5 10 3 8 6 11 2 9 7 8 2 10 8 9 1 11 8 10 1 12 11 12 1 13 11 14 1 14 12 13 1 15 13 15 1 16 13 16 1 17 13 17 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-ACETONYLIDENE-4-DICYANOMETHYLENE-1,3-DITHIETANE @MOLECULE SORBIK 20 21 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -1.8322 0.2952 -1.1619 CL 1 SORB -0.1240 2 CL2 2.6654 -2.4634 -1.7076 CL 1 SORB -0.1230 3 O1 -6.9038 -4.7808 -0.5186 O.3 1 SORB -0.5200 4 O2 -5.6888 -6.5252 0.0260 O.2 1 SORB -0.5200 5 N1 -5.8170 -5.3464 -0.3330 N.2 1 SORB 0.9070 6 N2 -1.0376 -2.3320 -1.1762 N.3 1 SORB 0.5926 7 N3 0.1354 -3.0270 -1.2282 N.2 1 SORB -0.7068 8 N4 0.5361 -0.8129 -1.5890 N.2 1 SORB -0.5653 9 C1 -4.5950 -4.5628 -0.5537 C.2 1 SORB 0.1330 10 C2 -4.6873 -3.2250 -0.9542 C.2 1 SORB -0.1500 11 C3 -3.5222 -2.4727 -1.1668 C.2 1 SORB -0.1500 12 C4 -2.2591 -3.0470 -0.9728 C.2 1 SORB -0.0230 13 C5 -2.1856 -4.4017 -0.5863 C.2 1 SORB -0.1500 14 C6 -3.3441 -5.1570 -0.3719 C.2 1 SORB -0.1500 15 C7 -0.7400 -0.9937 -1.3571 C.2 1 SORB 0.3105 16 C8 1.0283 -2.0764 -1.5049 C.2 1 SORB 0.6390 17 H1 -5.6558 -2.7529 -1.1153 H 1 SORB 0.1500 18 H2 -3.6654 -1.4575 -1.5186 H 1 SORB 0.1500 19 H3 -1.2234 -4.8929 -0.4350 H 1 SORB 0.1500 20 H4 -3.2486 -6.1979 -0.0674 H 1 SORB 0.1500 @BOND 1 1 15 1 2 2 16 1 3 3 5 1 4 4 5 2 5 5 9 1 6 6 7 1 7 6 12 1 8 6 15 am 9 7 16 2 10 8 15 2 11 8 16 am 12 9 10 2 13 9 14 1 14 10 11 1 15 10 17 1 16 11 12 2 17 11 18 1 18 12 13 1 19 13 14 2 20 13 19 1 21 14 20 1 @SUBSTRUCTURE 1 SORB 1 @COMMENT COMMENT 3,5-DICHLORO-1-(4-NITROPHENYL)-1,2,4-TRIAZOLE (ABSOLUTE CON @MOLECULE SURDOX02 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.9022 2.5288 1.4835 S 1 SURD 1.2770 2 C1 6.5479 2.5279 2.1508 C.2 1 SURD 0.1430 3 N1 7.1781 3.6960 2.3858 N.3 1 SURD -0.8000 4 O1 4.3537 1.2552 1.9185 O.2 1 SURD -0.6500 5 H1 7.9904 3.7319 2.9887 H 1 SURD 0.3700 6 H2 6.6186 4.5496 2.3672 H 1 SURD 0.3700 7 O1B 4.3401 3.7831 1.9554 O.2 1 SURD -0.6500 8 N1B 7.1907 1.3603 2.3517 N.3 1 SURD -0.8000 9 H1B 8.0034 1.3156 2.9534 H 1 SURD 0.3700 10 H2B 6.6404 0.5016 2.3081 H 1 SURD 0.3700 @BOND 1 1 7 2 2 1 4 2 3 1 2 2 4 2 8 1 5 2 3 1 6 3 6 1 7 3 5 1 8 8 10 1 9 8 9 1 @SUBSTRUCTURE 1 SURD 1 @COMMENT COMMENT THIOUREA S,S,-DIOXIDE (AT 110 DEG.K, FULL DATA REFINEMENT) @MOLECULE TACGIN 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 3.2040 2.5856 1.5688 N.3 1 UNCH 0.3140 2 N2 3.7527 1.3960 1.2290 N.2 1 UNCH -0.7068 3 C1 4.9968 1.7141 0.8513 C.2 1 UNCH 0.1388 4 C2 5.2401 3.0959 0.9351 C.2 1 UNCH 0.0790 5 C3 4.0591 3.6400 1.3973 C.2 1 UNCH -0.3016 6 N3 6.4457 3.7914 0.6116 N.2 1 UNCH 0.9610 7 O1 6.4402 5.0213 0.7438 O.3 1 UNCH -0.5200 8 O2 7.3968 3.1035 0.2214 O.2 1 UNCH -0.5200 9 N4 1.7521 2.7163 3.4701 N.3 1 UNCH 0.3140 10 N5 1.5532 3.9097 4.0768 N.2 1 UNCH -0.7068 11 C4 1.5218 3.6045 5.3797 C.2 1 UNCH 0.1388 12 C5 1.6857 2.2271 5.6065 C.2 1 UNCH 0.0790 13 C6 1.8268 1.6719 4.3510 C.2 1 UNCH -0.3016 14 N6 1.7015 1.5448 6.8618 N.2 1 UNCH 0.9610 15 O3 1.5671 2.2414 7.8750 O.3 1 UNCH -0.5200 16 O4 1.8442 0.3163 6.8343 O.2 1 UNCH -0.5200 17 C7 1.8273 2.6440 2.0230 C.3 1 UNCH 0.5112 18 H1 5.6692 0.9272 0.5300 H 1 UNCH 0.1500 19 H2 3.7699 4.6589 1.6230 H 1 UNCH 0.1500 20 H3 1.3789 4.3972 6.1049 H 1 UNCH 0.1500 21 H4 1.9819 0.6515 4.0230 H 1 UNCH 0.1500 22 H5 1.3524 3.5305 1.5909 H 1 UNCH 0.0000 23 H6 1.2972 1.7466 1.6883 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 5 1 3 1 17 1 4 2 3 2 5 3 4 1 6 3 18 1 7 4 5 2 8 4 6 1 9 5 19 1 10 6 7 1 11 6 8 2 12 9 10 1 13 9 13 1 14 9 17 1 15 10 11 2 16 11 12 1 17 11 20 1 18 12 13 2 19 12 14 1 20 13 21 1 21 14 15 1 22 14 16 2 23 17 22 1 24 17 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT BIS(4-NITROPYRAZOL-1-YL)METHANE @MOLECULE TACLEO 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1335 0.7036 10.3644 C.3 1 UNCH 0.4010 2 C2 -2.9502 1.6632 7.6042 C.2 1 UNCH -0.1500 3 C3 -1.1001 0.7316 11.9101 C.3 1 UNCH 0.0000 4 C4 -1.9872 -0.5161 11.8657 C.3 1 UNCH 0.4720 5 C5 0.0503 -0.0367 9.7407 C.2 1 UNCH 0.8710 6 C6 -1.4545 2.0245 9.6511 C.3 1 UNCH 0.4235 7 C7 -1.6794 1.8652 8.1595 C.2 1 UNCH -0.1435 8 C8 -0.5890 1.9179 7.2819 C.2 1 UNCH -0.1500 9 C9 -0.8095 1.7687 5.9212 C.2 1 UNCH 0.1600 10 C10 -3.0716 1.5379 6.2275 C.2 1 UNCH 0.1600 11 N1 -2.3471 -0.2186 10.4856 N.3 1 UNCH -0.8440 12 N2 -2.0305 1.5918 5.3747 N.2 1 UNCH -0.6200 13 O1 1.1707 0.5414 9.7210 O.2 1 UNCH -0.9000 14 O2 -0.2430 -1.2065 9.3365 O.3 1 UNCH -0.9000 15 O3 -2.6691 2.5585 10.2254 O.3 1 UNCH -0.6800 16 H1 -2.7576 3.4587 9.8550 H 1 UNCH 0.4000 17 H2 -3.8441 1.6160 8.2161 H 1 UNCH 0.1500 18 H3 -3.2097 0.2973 10.3063 H 1 UNCH 0.4500 19 H4 -2.1492 -0.9936 9.8145 H 1 UNCH 0.4500 20 H5 -0.1223 0.5861 12.3788 H 1 UNCH 0.0000 21 H6 -1.5806 1.5993 12.3752 H 1 UNCH 0.0000 22 H7 -1.4525 -1.4665 11.9655 H 1 UNCH 0.0000 23 H8 -2.8399 -0.5071 12.5493 H 1 UNCH 0.0000 24 H11 -0.6646 2.7624 9.8372 H 1 UNCH 0.0000 25 H12 0.4292 2.0513 7.6423 H 1 UNCH 0.1500 26 H13 0.0185 1.7866 5.2177 H 1 UNCH 0.1500 27 H14 -4.0410 1.3875 5.7607 H 1 UNCH 0.1500 @BOND 1 1 3 1 2 1 5 1 3 1 6 1 4 1 11 1 5 2 7 2 6 2 10 1 7 2 17 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 11 1 12 4 22 1 13 4 23 1 14 5 13 2 15 5 14 1 16 6 7 1 17 6 15 1 18 6 24 1 19 7 8 1 20 8 9 2 21 8 25 1 22 9 12 1 23 9 26 1 24 10 12 2 25 10 27 1 26 11 18 1 27 11 19 1 28 15 16 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (R)-2-((R)-HYDROXY(4-PYRIDYL)METHYL)-2-AZETIDINECARBOXYLIC @MOLECULE TAFKIU 17 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3584 4.8162 11.5824 C.2 1 TAFK 0.3718 2 C2 -0.5798 3.9611 12.2407 C.2 1 TAFK 0.3718 3 C3 1.7183 4.8166 13.5795 C.3 1 TAFK 0.3691 4 C4 0.4308 4.5291 14.3606 C.3 1 TAFK 0.3691 5 N1 1.4246 5.3765 12.2471 N.3 1 TAFK -0.2871 6 N2 -0.4898 3.6780 13.5840 N.3 1 TAFK -0.2871 7 N3 -1.4761 3.5341 11.3458 N.2 1 TAFK -0.4097 8 N4 0.0013 4.9426 10.3006 N.2 1 TAFK -0.4097 9 N5 2.2689 6.1441 11.5206 N.2 1 TAFK -0.0032 10 N6 -1.4487 2.8829 14.1115 N.2 1 TAFK -0.0032 11 O1 -1.1240 4.1456 10.1518 O.3 1 TAFK 0.2418 12 O2 3.2730 6.4983 12.1470 O.2 1 TAFK -0.1618 13 O3 -1.3840 2.7851 15.3413 O.2 1 TAFK -0.1618 14 H1 2.2986 3.8926 13.4577 H 1 TAFK 0.0000 15 H2 2.3273 5.5115 14.1703 H 1 TAFK 0.0000 16 H3 -0.0772 5.4704 14.6078 H 1 TAFK 0.0000 17 H4 0.7064 4.0464 15.3060 H 1 TAFK 0.0000 @BOND 1 1 8 2 2 1 5 am 3 1 2 1 4 2 7 2 5 2 6 am 6 3 15 1 7 3 14 1 8 3 5 1 9 3 4 1 10 4 17 1 11 4 16 1 12 4 6 1 13 5 9 1 14 6 10 1 15 7 11 1 16 8 11 1 17 9 12 2 18 10 13 2 @SUBSTRUCTURE 1 TAFK 1 @COMMENT COMMENT 4,7-DINITROSO-4,5,6,7-TETRAHYDRO-1,2,5-OXADIAZOLO(3,4-B) PY @MOLECULE TAFXIH 26 28 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.8591 8.3254 -0.9620 C.3 1 TAFX 0.4600 2 C2 1.4649 9.0282 -0.8131 C.3 1 TAFX 0.1435 3 C3 3.2876 8.3218 -2.4604 C.3 1 TAFX 0.2300 4 C4 2.1169 8.8117 -3.3608 C.3 1 TAFX 0.1435 5 C5 0.3895 8.1974 -1.5835 C.3 1 TAFX 0.2300 6 C6 0.8318 7.9970 -3.0525 C.3 1 TAFX 0.2300 7 C7 1.8739 10.2438 -2.9136 C.2 1 TAFX -0.1435 8 C8 1.9716 11.3688 -3.7207 C.2 1 TAFX -0.1500 9 C9 1.5471 10.3648 -1.5489 C.2 1 TAFX -0.1435 10 C10 1.3167 11.6124 -0.9838 C.2 1 TAFX -0.1500 11 C11 1.7393 12.6223 -3.1532 C.2 1 TAFX -0.1500 12 C12 1.4156 12.7432 -1.7950 C.2 1 TAFX -0.1500 13 BR1 4.2112 9.3715 0.0797 BR 1 TAFX -0.2300 14 BR2 -1.3850 8.9713 -1.2652 BR 1 TAFX -0.2300 15 BR3 -0.4980 8.3188 -4.4446 BR 1 TAFX -0.2300 16 BR4 2.7629 6.5572 -0.0789 BR 1 TAFX -0.2300 17 BR5 4.0182 6.6606 -3.1855 BR 1 TAFX -0.2300 18 H1 1.1855 9.1744 0.2375 H 1 TAFX 0.0000 19 H2 4.1310 9.0078 -2.6176 H 1 TAFX 0.0000 20 H3 2.3868 8.7751 -4.4229 H 1 TAFX 0.0000 21 H4 0.2629 7.2119 -1.1245 H 1 TAFX 0.0000 22 H5 1.0475 6.9319 -3.1970 H 1 TAFX 0.0000 23 H6 2.2195 11.2871 -4.7753 H 1 TAFX 0.1500 24 H7 1.0574 11.7172 0.0660 H 1 TAFX 0.1500 25 H8 1.8068 13.5155 -3.7703 H 1 TAFX 0.1500 26 H9 1.2346 13.7288 -1.3717 H 1 TAFX 0.1500 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 5 1 6 2 9 1 7 2 18 1 8 3 4 1 9 3 17 1 10 3 19 1 11 4 6 1 12 4 7 1 13 4 20 1 14 5 6 1 15 5 14 1 16 5 21 1 17 6 15 1 18 6 22 1 19 7 8 2 20 7 9 1 21 8 11 1 22 8 23 1 23 9 10 2 24 10 12 1 25 10 24 1 26 11 12 2 27 11 25 1 28 12 26 1 @SUBSTRUCTURE 1 TAFX 1 @COMMENT COMMENT EXO,ENDO,ENDO-9,9,10,11,12-PENTABROMO-TRICYCLO (6.2.2.0-2,7 @MOLECULE TAFZIJ 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 5.6228 -0.0544 12.6781 CL 1 TAFZ -0.0680 2 S1 5.2646 1.7560 11.8255 S.3 1 TAFZ -0.0335 3 O1 6.5402 1.6438 8.8105 O.3 1 TAFZ -0.5200 4 O2 6.3646 -0.5531 8.7817 O.2 1 TAFZ -0.5200 5 N1 5.9135 0.5865 8.9572 N.2 1 TAFZ 0.9070 6 C1 4.1304 1.2128 10.5572 C.2 1 TAFZ 0.1015 7 C2 4.5149 0.6890 9.3160 C.2 1 TAFZ 0.1330 8 C3 3.5776 0.2465 8.3705 C.2 1 TAFZ -0.1500 9 C4 2.2195 0.3416 8.6642 C.2 1 TAFZ -0.1500 10 C5 1.8102 0.8714 9.8878 C.2 1 TAFZ -0.1500 11 C6 2.7561 1.3026 10.8259 C.2 1 TAFZ -0.1500 12 H1 3.8982 -0.1659 7.4159 H 1 TAFZ 0.1500 13 H2 1.4789 0.0041 7.9421 H 1 TAFZ 0.1500 14 H3 0.7489 0.9460 10.1178 H 1 TAFZ 0.1500 15 H4 2.4041 1.7032 11.7756 H 1 TAFZ 0.1500 @BOND 1 1 2 1 2 2 6 1 3 3 5 1 4 4 5 2 5 5 7 1 6 6 7 1 7 6 11 2 8 7 8 2 9 8 9 1 10 8 12 1 11 9 10 2 12 9 13 1 13 10 11 1 14 10 14 1 15 11 15 1 @SUBSTRUCTURE 1 TAFZ 1 @COMMENT COMMENT 2-NITROBENZENESULFENYL CHLORIDE @MOLECULE TAGVIG 14 14 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -0.9577 0.2901 7.1962 N.3 1 CHGB -0.5390 2 C1 -1.2845 1.5891 6.9238 C.2 1 CHGB 0.6900 3 N2 -1.5767 2.3641 8.0096 N.3 1 CHGB -0.4900 4 C2 -1.7143 1.9088 9.3004 C.2 1 CHGB 0.6156 5 C3 -1.2802 0.5226 9.5192 C.2 1 CHGB -0.2356 6 C4 -0.9377 -0.2245 8.4637 C.2 1 CHGB -0.0410 7 C5 -1.2051 -0.0953 10.8965 C.2 1 CHGB 1.0500 8 O1 -1.3219 2.0240 5.7753 O.2 1 CHGB -0.5700 9 O2 -2.2198 2.6305 10.1530 O.2 1 CHGB -0.5700 10 O3 -1.8467 -1.1800 11.0306 O.2 1 CHGB -0.9000 11 O4 -0.4351 0.4798 11.7150 O.3 1 CHGB -0.9000 12 H1 -0.7228 -0.2963 6.4071 H 1 CHGB 0.3700 13 H2 -1.8952 3.3012 7.8363 H 1 CHGB 0.3700 14 H3 -0.6342 -1.2623 8.5726 H 1 CHGB 0.1500 @BOND 1 1 2 am 2 1 6 1 3 1 12 1 4 2 3 am 5 2 8 2 6 3 4 am 7 3 13 1 8 4 5 1 9 4 9 2 10 5 6 2 11 5 7 1 12 6 14 1 13 7 10 2 14 7 11 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT AMMONIUM (1,2,3,4-TETRAHYDRO)-2,4-DIOXO-5-PYRIMIDINECARBOXY @MOLECULE TAHMOE 18 17 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2125 5.3795 2.7638 C.2 1 UNCH 0.8410 2 C2 0.2049 2.5035 3.3057 C.3 1 UNCH 0.4460 3 C3 0.6254 2.1463 4.6789 C.1 1 UNCH 0.3571 4 C4 0.7939 1.5309 2.2800 C.3 1 UNCH 0.0000 5 C5 -1.3249 2.4862 3.2174 C.3 1 UNCH 0.0000 6 N1 1.8731 4.0795 3.0625 N.2 1 UNCH -0.2110 7 N2 0.6363 3.8890 3.0088 N.2 1 UNCH -0.2460 8 N3 0.9569 1.8510 5.7527 N.1 1 UNCH -0.5571 9 N4 3.4627 5.7056 3.1920 N.3 1 UNCH -0.8000 10 O1 1.5263 6.2139 2.1820 O.2 1 UNCH -0.5700 11 H1 3.9516 5.0833 3.8169 H 1 UNCH 0.3700 12 H2 3.7341 6.6756 3.1302 H 1 UNCH 0.3700 13 H3 0.4303 0.5100 2.4457 H 1 UNCH 0.0000 14 H4 1.8885 1.4963 2.3344 H 1 UNCH 0.0000 15 H5 0.5261 1.8247 1.2586 H 1 UNCH 0.0000 16 H6 -1.7287 1.4915 3.4395 H 1 UNCH 0.0000 17 H7 -1.6662 2.7750 2.2166 H 1 UNCH 0.0000 18 H8 -1.7728 3.1906 3.9291 H 1 UNCH 0.0000 @BOND 1 1 6 am 2 1 9 am 3 1 10 2 4 2 3 1 5 2 4 1 6 2 5 1 7 2 7 1 8 3 8 3 9 4 13 1 10 4 14 1 11 4 15 1 12 5 16 1 13 5 17 1 14 5 18 1 15 6 7 2 16 9 11 1 17 9 12 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (1-CYANO-1-METHYLETHYLAZO)FORMAMIDE @MOLECULE TAJPUP 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -0.1134 -0.2865 3.6607 O.3 1 TAJP 0.1625 2 O2 -3.6698 -4.2828 0.3849 O.3 1 TAJP -0.5200 3 O3 -1.6540 -4.8514 -0.2780 O.2 1 TAJP -0.5200 4 N1 1.2787 -0.2589 3.5766 N.2 1 TAJP 0.0330 5 N2 0.1160 -2.0348 2.0883 N.2 1 TAJP -0.6200 6 N3 5.3901 0.0718 3.5497 N.3 1 TAJP -0.9000 7 N4 -2.4384 -4.1676 0.3912 N.2 1 TAJP 0.9070 8 C1 1.8467 0.5783 2.6952 C.2 1 TAJP 0.2110 9 C2 3.2335 0.6731 2.6441 C.2 1 TAJP -0.1500 10 C3 4.0130 -0.1165 3.4898 C.2 1 TAJP 0.1000 11 C4 3.3733 -0.9191 4.4347 C.2 1 TAJP -0.1500 12 C5 1.9841 -0.9870 4.4556 C.2 1 TAJP 0.2110 13 C6 -0.6938 -1.2552 2.8446 C.2 1 TAJP 0.3925 14 C7 -2.0784 -1.3603 2.8593 C.2 1 TAJP -0.1500 15 C8 -2.6771 -2.3260 2.0473 C.2 1 TAJP -0.1500 16 C9 -1.8650 -3.1444 1.2562 C.2 1 TAJP 0.1330 17 C10 -0.4889 -2.9697 1.3042 C.2 1 TAJP 0.1600 18 H1 1.1906 1.1587 2.0573 H 1 TAJP 0.1500 19 H2 3.7001 1.3673 1.9492 H 1 TAJP 0.1500 20 H3 3.9507 -1.4876 5.1599 H 1 TAJP 0.1500 21 H4 1.4328 -1.5994 5.1592 H 1 TAJP 0.1500 22 H5 -2.6908 -0.7139 3.4818 H 1 TAJP 0.1500 23 H6 -3.7617 -2.4295 2.0399 H 1 TAJP 0.1500 24 H7 0.1939 -3.5766 0.7112 H 1 TAJP 0.1500 25 H8 5.9345 -0.6823 3.9630 H 1 TAJP 0.4000 26 H9 5.8366 0.4325 2.7093 H 1 TAJP 0.4000 @BOND 1 1 13 1 2 1 4 1 3 2 7 1 4 3 7 2 5 4 12 2 6 4 8 1 7 5 17 1 8 5 13 2 9 6 26 1 10 6 25 1 11 6 10 1 12 7 16 1 13 8 18 1 14 8 9 2 15 9 19 1 16 9 10 1 17 10 11 2 18 11 20 1 19 11 12 1 20 12 21 1 21 13 14 1 22 14 22 1 23 14 15 2 24 15 23 1 25 15 16 1 26 16 17 2 27 17 24 1 @SUBSTRUCTURE 1 TAJP 1 @COMMENT COMMENT 4-AMINO-1-(5-NITRO-2-PYRIDYLOXY)PYRIDINIUM CHLORIDE @MOLECULE TAJSUS 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0967 -0.8361 5.0834 C.2 1 TAJS 0.9060 2 C2 -0.3529 -0.6252 4.5960 C.3 1 TAJS 0.4080 3 C3 -2.5134 1.7485 5.9216 C.2 1 TAJS 0.5030 4 C4 -1.3475 0.1495 6.7863 C.2 1 TAJS 0.6500 5 C5 -3.0807 0.3837 9.0338 C.2 1 TAJS 0.2500 6 C6 -3.5441 0.7317 10.4729 C.3 1 TAJS 0.2045 7 C7 -2.4292 1.2566 11.3567 C.2 1 TAJS -0.1435 8 C8 -2.5350 2.5103 11.9742 C.2 1 TAJS -0.1500 9 C9 -1.5118 2.9822 12.7993 C.2 1 TAJS -0.1500 10 C10 -0.3754 2.2048 13.0174 C.2 1 TAJS -0.1500 11 C11 -0.2621 0.9544 12.4126 C.2 1 TAJS -0.1500 12 C12 -1.2853 0.4810 11.5904 C.2 1 TAJS -0.1500 13 N1 -1.1969 0.2122 5.4466 N.2 1 TAJS -0.4570 14 N2 -1.9361 1.2352 4.8950 N.2 1 TAJS -0.2600 15 N3 -2.2340 1.1124 7.0910 N.3 1 TAJS -0.4580 16 N4 -2.7065 1.4497 8.3644 N.2 1 TAJS -0.2420 17 O1 1.3088 -0.5886 6.3059 O.2 1 TAJS -0.9000 18 O2 1.9019 -1.2447 4.1975 O.3 1 TAJS -0.9000 19 O3 -3.1522 -0.8223 8.6964 O.3 1 TAJS -0.8610 20 H1 -0.8380 -1.6052 4.5251 H 1 TAJS 0.0000 21 H2 -0.3270 -0.1867 3.5915 H 1 TAJS 0.0000 22 H3 -3.1920 2.5838 5.9529 H 1 TAJS 0.1500 23 H4 -0.8523 -0.5303 7.4676 H 1 TAJS 0.1500 24 H5 -4.3401 1.4835 10.3847 H 1 TAJS 0.0000 25 H6 -3.9941 -0.1414 10.9640 H 1 TAJS 0.0000 26 H7 -3.4135 3.1275 11.8067 H 1 TAJS 0.1500 27 H8 -1.6002 3.9587 13.2659 H 1 TAJS 0.1500 28 H9 0.4248 2.5739 13.6518 H 1 TAJS 0.1500 29 H10 0.6245 0.3467 12.5698 H 1 TAJS 0.1500 30 H11 -1.1875 -0.4941 11.1147 H 1 TAJS 0.1500 @BOND 1 1 18 1 2 1 17 2 3 1 2 1 4 2 21 1 5 2 20 1 6 2 13 1 7 3 22 1 8 3 15 am 9 3 14 2 10 4 23 1 11 4 15 am 12 4 13 2 13 5 19 1 14 5 16 2 15 5 6 1 16 6 25 1 17 6 24 1 18 6 7 1 19 7 12 1 20 7 8 2 21 8 26 1 22 8 9 1 23 9 27 1 24 9 10 2 25 10 28 1 26 10 11 1 27 11 29 1 28 11 12 2 29 12 30 1 30 13 14 1 31 15 16 1 @SUBSTRUCTURE 1 TAJS 1 @COMMENT COMMENT SODIUM N-(1-CARBOXYMETHYL-4-(1,2,4-TRIAZOLIO))-PHENYLACETAM @MOLECULE TAJVUV 6 6 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 5.2402 12.9647 -2.9071 S.3 1 TAJV 0.1807 2 S2 3.8509 10.5167 -1.7517 S.3 1 TAJV -0.9000 3 N1 4.7893 14.4919 -2.3735 N.2 1 TAJV -0.2207 4 N2 3.8279 14.4038 -1.4643 N.2 1 TAJV 0.0000 5 N3 3.4205 13.1069 -1.1651 N.2 1 TAJV -0.3381 6 C1 4.0860 12.2010 -1.8605 C.2 1 TAJV 0.2781 @BOND 1 1 6 1 2 1 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 6 2 @SUBSTRUCTURE 1 TAJV 1 @COMMENT COMMENT SODIUM 1,2,3,4-THIATRIAZOLE-5-THIOLATE DIHYDRATE (AT 173 DE @MOLECULE TAJWAC 19 20 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.3881 4.0712 -0.2896 S.3 1 UNCH 0.1807 2 S2 3.7494 1.3798 -0.8523 S.3 1 UNCH -0.1970 3 O1 1.5568 1.1826 -2.2275 O.2 1 UNCH -0.5700 4 N1 1.6860 4.3186 1.2177 N.2 1 UNCH -0.2207 5 N2 1.8267 3.2435 1.9847 N.2 1 UNCH 0.0000 6 N3 2.5069 2.1850 1.3894 N.2 1 UNCH -0.3381 7 C1 2.8676 2.4843 0.1582 C.2 1 UNCH 0.4341 8 C2 2.3250 0.5760 -1.4904 C.2 1 UNCH 0.6248 9 C3 2.0978 -0.8605 -1.1548 C.2 1 UNCH 0.0862 10 C4 2.7774 -1.5359 -0.1305 C.2 1 UNCH -0.1500 11 C5 2.5047 -2.8830 0.1274 C.2 1 UNCH -0.1500 12 C6 1.5526 -3.5640 -0.6288 C.2 1 UNCH -0.1500 13 C7 0.8656 -2.9012 -1.6428 C.2 1 UNCH -0.1500 14 C8 1.1343 -1.5558 -1.9032 C.2 1 UNCH -0.1500 15 H1 3.5143 -1.0402 0.4954 H 1 UNCH 0.1500 16 H2 3.0330 -3.4004 0.9253 H 1 UNCH 0.1500 17 H3 1.3418 -4.6109 -0.4234 H 1 UNCH 0.1500 18 H4 0.1181 -3.4294 -2.2300 H 1 UNCH 0.1500 19 H5 0.5849 -1.0525 -2.6976 H 1 UNCH 0.1500 @BOND 1 1 4 1 2 1 7 1 3 2 7 1 4 2 8 1 5 3 8 2 6 4 5 2 7 5 6 1 8 6 7 2 9 8 9 1 10 9 10 2 11 9 14 1 12 10 11 1 13 10 15 1 14 11 12 2 15 11 16 1 16 12 13 1 17 12 17 1 18 13 14 2 19 13 18 1 20 14 19 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-BENZOYLTHIO-1,2,3,4-THIATRIAZOLE (AT 173 DEG.K) @MOLECULE TAKHES 14 14 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 3.6742 3.9519 6.8242 CL 1 UNCH -0.1400 2 CL2 5.0594 6.0173 8.3370 CL 1 UNCH -0.1400 3 CL3 4.6962 0.9303 7.9637 CL 1 UNCH -0.2900 4 CL4 2.5923 1.6711 9.9360 CL 1 UNCH -0.2900 5 C1 4.4743 4.3873 8.3052 C.2 1 UNCH 0.3110 6 C2 4.6528 3.5057 9.3038 C.2 1 UNCH -0.1690 7 C3 4.3462 1.9929 9.4118 C.3 1 UNCH 0.7180 8 C2B 5.1794 3.5057 10.6482 C.2 1 UNCH -0.1690 9 C3B 5.4859 1.9929 10.5402 C.3 1 UNCH 0.7180 10 C1B 5.3580 4.3873 11.6468 C.2 1 UNCH 0.3110 11 CL3B 5.1359 0.9303 11.9883 CL 1 UNCH -0.2900 12 CL4B 7.2399 1.6710 10.0160 CL 1 UNCH -0.2900 13 CL1B 6.1581 3.9519 13.1278 CL 1 UNCH -0.1400 14 CL2B 4.7729 6.0173 11.6149 CL 1 UNCH -0.1400 @BOND 1 1 5 1 2 2 5 1 3 3 7 1 4 4 7 1 5 5 6 2 6 6 7 1 7 6 8 1 8 7 9 1 9 8 9 1 10 8 10 2 11 9 11 1 12 9 12 1 13 10 13 1 14 10 14 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT OCTACHLORO-1,2-BIS(METHYLENE)CYCLOBUTANE (AT -95 DEG.C) @MOLECULE TAMMAV 16 17 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -0.3745 1.9917 0.7382 S.1 1 TAMM 0.8491 2 S2 1.5591 4.0318 -2.1963 S.2 1 TAMM -0.3800 3 O1 -1.6874 1.3971 0.5119 O.2 1 TAMM -0.6500 4 O2 0.3072 1.5995 1.9669 O.2 1 TAMM -0.6500 5 N1 0.5503 2.1862 -0.5566 N.3 1 TAMM -0.3201 6 C1 -0.7429 3.6769 1.0087 C.2 1 TAMM -0.0090 7 C2 -1.5228 4.2361 2.0001 C.2 1 TAMM -0.1500 8 C3 -1.6544 5.6239 1.9874 C.2 1 TAMM -0.1500 9 C4 -1.0105 6.3914 0.9979 C.2 1 TAMM -0.1500 10 C5 -0.2262 5.7798 0.0079 C.2 1 TAMM -0.1500 11 C6 -0.0984 4.3983 0.0249 C.2 1 TAMM 0.0862 12 C7 0.6564 3.4907 -0.8836 C.2 1 TAMM 0.0738 13 H2 -2.0009 3.6088 2.7428 H 1 TAMM 0.1500 14 H3 -2.2577 6.1143 2.7461 H 1 TAMM 0.1500 15 H4 -1.1218 7.4725 1.0001 H 1 TAMM 0.1500 16 H5 0.2659 6.3786 -0.7501 H 1 TAMM 0.1500 @BOND 1 1 6 1 2 1 5 1 3 1 4 2 4 1 3 2 5 2 12 2 6 5 12 1 7 6 11 1 8 6 7 2 9 7 13 1 10 7 8 1 11 8 14 1 12 8 9 2 13 9 15 1 14 9 10 1 15 10 16 1 16 10 11 2 17 11 12 1 @SUBSTRUCTURE 1 TAMM 1 @COMMENT COMMENT POTASSIUM 1,2-BENZISOTHIAZOL-3(2H)-THIONE 1,1-DIOXIDE MONOH @MOLECULE TANHAR 20 21 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 9.4230 1.4699 16.2076 C.3 1 UNCH 0.3500 2 C2 8.4392 1.1418 15.1939 C.2 1 UNCH -0.0684 3 C3 8.0980 2.0492 16.0608 C.2 1 UNCH -0.1900 4 C4 10.6565 2.1623 15.9785 C.1 1 UNCH 0.4521 5 C5 8.1455 0.3460 14.0531 C.2 1 UNCH 0.0284 6 C6 9.0687 -0.5929 13.5803 C.2 1 UNCH -0.1500 7 C7 8.7750 -1.3695 12.4566 C.2 1 UNCH -0.1500 8 C8 7.5577 -1.2129 11.7974 C.2 1 UNCH -0.1500 9 C9 6.6322 -0.2809 12.2612 C.2 1 UNCH -0.1500 10 C10 6.9248 0.4955 13.3851 C.2 1 UNCH -0.1500 11 N1 11.6445 2.7388 15.7780 N.1 1 UNCH -0.5571 12 N2 9.6115 0.4960 17.3010 N.2 1 UNCH 0.8750 13 O1 10.0645 -0.6158 16.9957 O.3 1 UNCH -0.5200 14 O2 9.3118 0.8682 18.4443 O.2 1 UNCH -0.5200 15 H1 7.3923 2.7421 16.4435 H 1 UNCH 0.1500 16 H2 10.0252 -0.7421 14.0775 H 1 UNCH 0.1500 17 H3 9.4971 -2.0990 12.0976 H 1 UNCH 0.1500 18 H4 7.3303 -1.8184 10.9235 H 1 UNCH 0.1500 19 H5 5.6814 -0.1584 11.7483 H 1 UNCH 0.1500 20 H6 6.1871 1.2172 13.7297 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 12 1 5 2 3 2 6 2 5 1 7 3 15 1 8 4 11 3 9 5 6 2 10 5 10 1 11 6 7 1 12 6 16 1 13 7 8 2 14 7 17 1 15 8 9 1 16 8 18 1 17 9 10 2 18 9 19 1 19 10 20 1 20 12 13 1 21 12 14 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-NITRO-2-PHENYLCYCLOPROP-2-ENE-CARBONITRILE @MOLECULE TAPJUP 23 25 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5839 6.2924 1.0994 C.2 1 TAPJ -0.1500 2 C2 -2.2546 5.1046 1.3892 C.2 1 TAPJ -0.1500 3 C3 -1.6344 4.0925 2.1549 C.2 1 TAPJ -0.1500 4 C4 -0.3308 4.2440 2.6524 C.2 1 TAPJ -0.1500 5 C5 0.3411 5.4228 2.3769 C.2 1 TAPJ -0.1435 6 C6 1.7505 5.8553 2.7792 C.3 1 TAPJ 0.6045 7 C7 1.7657 7.1848 2.1300 C.2 1 TAPJ 0.1520 8 C8 2.5649 8.2810 1.9137 C.2 1 TAPJ -0.0840 9 O1 3.6874 8.6164 2.2142 O.3 1 TAPJ -0.7760 10 O2 1.7490 9.1518 1.1281 O.3 1 TAPJ -0.0191 11 N1 0.4819 8.5548 0.8806 N.2 1 TAPJ -0.0819 12 N2 0.6096 7.4395 1.4967 N.2 1 TAPJ 0.2410 13 C9 -0.3113 6.3947 1.6077 C.2 1 TAPJ 0.3870 14 O3 2.6772 4.9467 2.1978 O.3 1 TAPJ -0.6800 15 C10 1.9411 5.9048 4.2882 C.3 1 TAPJ 0.0000 16 H1 -2.0404 7.0774 0.5093 H 1 TAPJ 0.1500 17 H2 -3.2668 4.9469 1.0184 H 1 TAPJ 0.1500 18 H3 -2.1789 3.1700 2.3579 H 1 TAPJ 0.1500 19 H4 0.1385 3.4488 3.2266 H 1 TAPJ 0.1500 20 H5 1.8498 4.9059 4.7304 H 1 TAPJ 0.0000 21 H6 1.2119 6.5617 4.7758 H 1 TAPJ 0.0000 22 H7 2.9448 6.2658 4.5416 H 1 TAPJ 0.0000 23 H8 3.5426 5.4064 2.2073 H 1 TAPJ 0.4000 @BOND 1 1 16 1 2 1 13 1 3 1 2 2 4 2 17 1 5 2 3 1 6 3 18 1 7 3 4 2 8 4 19 1 9 4 5 1 10 5 13 2 11 5 6 1 12 6 15 1 13 6 14 1 14 6 7 1 15 7 12 1 16 7 8 2 17 8 10 1 18 8 9 1 19 10 11 1 20 11 12 2 21 12 13 1 22 14 23 1 23 15 22 1 24 15 21 1 25 15 20 1 @SUBSTRUCTURE 1 TAPJ 1 @COMMENT COMMENT 5-HYDROXY-5-METHYLSYDNO(3,4-A)INDOLE @MOLECULE TAPSAE 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 11.8917 2.4159 3.9552 N.1 1 TAPS -0.5571 2 N2 9.3497 4.9649 6.4463 N.1 1 TAPS -0.5571 3 N3 5.2686 -0.3822 4.0194 N.3 1 TAPS -0.9000 4 C1 10.8396 2.8873 4.0991 C.1 1 TAPS 0.3571 5 C2 9.5054 3.4957 4.2622 C.3 1 TAPS 0.5435 6 C3 9.4186 4.3096 5.4894 C.1 1 TAPS 0.3571 7 C4 8.3983 2.4499 4.1952 C.2 1 TAPS -0.1435 8 C5 8.2978 1.4258 5.1520 C.2 1 TAPS -0.1500 9 C6 7.2742 0.4758 5.0738 C.2 1 TAPS -0.1500 10 C7 6.3566 0.4957 4.0230 C.2 1 TAPS 0.1000 11 C8 6.4178 1.5452 3.1055 C.2 1 TAPS -0.1500 12 C9 7.4366 2.5016 3.1739 C.2 1 TAPS -0.1500 13 H1 9.3691 4.1849 3.4170 H 1 TAPS 0.0000 14 H2 9.0031 1.3571 5.9796 H 1 TAPS 0.1500 15 H3 7.2014 -0.2856 5.8469 H 1 TAPS 0.1500 16 H4 5.6668 1.6278 2.3235 H 1 TAPS 0.1500 17 H5 7.4543 3.2906 2.4242 H 1 TAPS 0.1500 18 H6 5.4453 -1.2621 4.4944 H 1 TAPS 0.4000 19 H7 4.8463 -0.5168 3.1062 H 1 TAPS 0.4000 @BOND 1 1 4 3 2 2 6 3 3 3 10 1 4 3 18 1 5 3 19 1 6 4 5 1 7 5 6 1 8 5 7 1 9 5 13 1 10 7 8 2 11 7 12 1 12 8 9 1 13 8 14 1 14 9 10 2 15 9 15 1 16 10 11 1 17 11 12 2 18 11 16 1 19 12 17 1 @SUBSTRUCTURE 1 TAPS 1 @COMMENT COMMENT 2-(4-AMINOPHENYL)-1,3-PROPANEDINITRILE @MOLECULE TCYMPH02 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 0.0001 -0.0001 -0.0334 P 1 TCYM -0.5007 2 C1 1.1333 1.1886 0.8273 C.3 1 TCYM 0.3669 3 C2 0.7310 2.5725 0.5425 C.1 1 TCYM 0.3571 4 N1 0.3773 3.6610 0.3504 N.1 1 TCYM -0.5571 5 H1 2.1599 1.0252 0.4842 H 1 TCYM 0.0000 6 H2 1.1137 1.0128 1.9081 H 1 TCYM 0.0000 7 C1C -1.5961 0.3870 0.8271 C.3 1 TCYM 0.3669 8 C1D 0.4628 -1.5759 0.8273 C.3 1 TCYM 0.3669 9 C2C -2.5934 -0.6534 0.5423 C.1 1 TCYM 0.3571 10 H1C -1.9678 1.3577 0.4839 H 1 TCYM 0.0000 11 H2C -1.4341 0.4580 1.9079 H 1 TCYM 0.0000 12 C2D 1.8625 -1.9194 0.5426 C.1 1 TCYM 0.3571 13 H1D -0.1919 -2.3832 0.4841 H 1 TCYM 0.0000 14 H2D 0.3202 -1.4710 1.9081 H 1 TCYM 0.0000 15 N1C -3.3591 -1.5039 0.3502 N.1 1 TCYM -0.5571 16 N1D 2.9820 -2.1573 0.3507 N.1 1 TCYM -0.5571 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 2 3 1 5 2 5 1 6 2 6 1 7 3 4 3 8 7 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 8 13 1 13 8 14 1 14 9 15 3 15 12 16 3 @SUBSTRUCTURE 1 TCYM 1 @COMMENT COMMENT 2',2'',2'''-PHOSPHINETRIYL-TRIACETONITRILE (AT 95 DEG.K, NE @MOLECULE TMTCHD01 24 26 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 4.2865 0.8872 1.9739 O.2 1 TMTC -0.5700 2 C1 3.6514 0.4423 1.0464 C.2 1 TMTC 0.5700 3 C2 3.9143 0.6277 -0.4197 C.3 1 TMTC -0.0950 4 C3 3.4491 -0.6125 -1.1856 C.3 1 TMTC -0.0950 5 C4 5.0704 1.4423 -0.8947 C.3 1 TMTC 0.0950 6 C5 3.8718 -1.2226 -2.4588 C.3 1 TMTC 0.0950 7 H1 5.1247 1.4998 -1.9856 H 1 TMTC 0.0000 8 H2 6.0099 1.0106 -0.5350 H 1 TMTC 0.0000 9 H3 4.9956 2.4646 -0.5103 H 1 TMTC 0.0000 10 H4 3.0268 -1.4310 -3.1219 H 1 TMTC 0.0000 11 H5 4.3706 -2.1756 -2.2565 H 1 TMTC 0.0000 12 H6 4.5819 -0.5904 -2.9997 H 1 TMTC 0.0000 13 C1C 2.3907 -0.4423 1.0464 C.2 1 TMTC 0.5700 14 C3C 2.5929 0.6125 -1.1856 C.3 1 TMTC -0.0950 15 C2C 2.1277 -0.6277 -0.4197 C.3 1 TMTC -0.0950 16 O1C 1.7555 -0.8872 1.9739 O.2 1 TMTC -0.5700 17 C5C 2.1702 1.2226 -2.4588 C.3 1 TMTC 0.0950 18 C4C 0.9716 -1.4423 -0.8947 C.3 1 TMTC 0.0950 19 H4C 3.0152 1.4310 -3.1219 H 1 TMTC 0.0000 20 H5C 1.6714 2.1756 -2.2565 H 1 TMTC 0.0000 21 H6C 1.4601 0.5904 -2.9997 H 1 TMTC 0.0000 22 H1C 0.9173 -1.4998 -1.9856 H 1 TMTC 0.0000 23 H2C 0.0321 -1.0106 -0.5350 H 1 TMTC 0.0000 24 H3C 1.0464 -2.4646 -0.5103 H 1 TMTC 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 13 1 4 3 4 1 5 3 5 1 6 3 14 1 7 4 6 1 8 4 14 1 9 4 15 1 10 5 7 1 11 5 8 1 12 5 9 1 13 6 10 1 14 6 11 1 15 6 12 1 16 13 15 1 17 13 16 2 18 14 15 1 19 14 17 1 20 15 18 1 21 17 19 1 22 17 20 1 23 17 21 1 24 18 22 1 25 18 23 1 26 18 24 1 @SUBSTRUCTURE 1 TMTC 1 @COMMENT COMMENT 1,2,5,6-TETRAMETHYLTRICYCLO(3.1.0.0-2,6-)HEXANE-3,4-DIONE ( @MOLECULE VABLIT 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 4.1157 1.5167 9.0697 N.2 1 VABL -0.6200 2 C1 3.0528 2.2422 8.6590 C.2 1 VABL 0.1600 3 C2 1.9728 2.5384 9.4604 C.2 1 VABL -0.1500 4 C3 1.9988 2.0615 10.7609 C.2 1 VABL -0.1500 5 C4 3.1082 1.3063 11.2134 C.2 1 VABL 0.0000 6 C5 4.1494 1.0473 10.3192 C.2 1 VABL 0.6200 7 N2 5.2083 0.3286 10.6611 N.2 1 VABL -0.6200 8 C6 5.2469 -0.1604 11.9006 C.2 1 VABL 0.4700 9 N3 4.3244 0.0165 12.8467 N.2 1 VABL -0.6200 10 C7 3.2629 0.7719 12.5025 C.2 1 VABL 0.4100 11 N4 2.2433 0.9853 13.4833 N.3 1 VABL -0.5110 12 N5 2.4850 0.4323 14.7740 N.3 1 VABL -0.6190 13 C8 1.4275 -0.5359 15.0532 C.3 1 VABL 0.2700 14 H1 3.1001 2.5841 7.6285 H 1 VABL 0.1500 15 H2 1.1372 3.1171 9.0836 H 1 VABL 0.1500 16 H3 1.1548 2.2627 11.4151 H 1 VABL 0.1500 17 H4 6.1132 -0.7581 12.1632 H 1 VABL 0.1500 18 H5 2.0404 1.9861 13.5275 H 1 VABL 0.4000 19 H6 3.3826 -0.0730 14.7454 H 1 VABL 0.3600 20 H7 0.4457 -0.0510 15.0751 H 1 VABL 0.0000 21 H8 1.5970 -0.9860 16.0361 H 1 VABL 0.0000 22 H9 1.4116 -1.3412 14.3107 H 1 VABL 0.0000 @BOND 1 1 6 1 2 1 2 2 3 2 14 1 4 2 3 1 5 3 15 1 6 3 4 2 7 4 16 1 8 4 5 1 9 5 10 1 10 5 6 2 11 6 7 1 12 7 8 2 13 8 17 1 14 8 9 am 15 9 10 2 16 10 11 am 17 11 18 1 18 11 12 1 19 12 19 1 20 12 13 1 21 13 22 1 22 13 21 1 23 13 20 1 @SUBSTRUCTURE 1 VABL 1 @COMMENT COMMENT 4-(BETA-METHYLHYDRAZINO)PYRIDO(2,3-D)PYRIMIDINE @MOLECULE VABROF 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.6976 3.5841 6.3311 C.3 1 VABR 0.5600 2 C2 2.4418 3.5305 5.0074 C.3 1 VABR 0.2800 3 C3 3.5857 2.6016 5.2949 C.3 1 VABR 0.2800 4 C4 3.0677 1.7201 6.4282 C.3 1 VABR 0.3410 5 C5 4.0050 1.6695 7.6198 C.2 1 VABR 0.4490 6 C6 1.5654 4.7659 8.3668 C.3 1 VABR 0.2800 7 C7 2.6328 2.0634 3.2810 C.3 1 VABR 0.5600 8 C8 3.0465 2.7891 2.0046 C.3 1 VABR 0.0000 9 C9 2.0008 0.7155 2.9642 C.3 1 VABR 0.0000 10 O1 2.3157 4.5482 7.1792 O.3 1 VABR -0.5600 11 O2 1.8244 2.2722 6.9001 O.3 1 VABR -0.5600 12 O3 3.7964 1.8602 4.0891 O.3 1 VABR -0.5600 13 O4 1.6837 2.8608 3.9932 O.3 1 VABR -0.5600 14 O5 5.1874 1.9990 7.6057 O.2 1 VABR -0.5700 15 H1 0.6353 3.8120 6.1880 H 1 VABR 0.0000 16 H2 2.7579 4.5097 4.6336 H 1 VABR 0.0000 17 H3 4.5047 3.1377 5.5490 H 1 VABR 0.0000 18 H4 2.8849 0.6870 6.1155 H 1 VABR 0.0000 19 H5 3.5634 1.2391 8.5355 H 1 VABR 0.0600 20 H6 2.0834 5.5203 8.9651 H 1 VABR 0.0000 21 H7 0.5655 5.1400 8.1267 H 1 VABR 0.0000 22 H8 1.4938 3.8468 8.9559 H 1 VABR 0.0000 23 H9 3.7804 2.2071 1.4373 H 1 VABR 0.0000 24 H10 2.1805 2.9965 1.3674 H 1 VABR 0.0000 25 H11 3.5131 3.7525 2.2399 H 1 VABR 0.0000 26 H12 1.1001 0.8319 2.3524 H 1 VABR 0.0000 27 H13 2.7056 0.0563 2.4468 H 1 VABR 0.0000 28 H14 1.6995 0.2066 3.8869 H 1 VABR 0.0000 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 15 1 5 2 3 1 6 2 13 1 7 2 16 1 8 3 4 1 9 3 12 1 10 3 17 1 11 4 5 1 12 4 11 1 13 4 18 1 14 5 14 2 15 5 19 1 16 6 10 1 17 6 20 1 18 6 21 1 19 6 22 1 20 7 8 1 21 7 9 1 22 7 12 1 23 7 13 1 24 8 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 9 28 1 @SUBSTRUCTURE 1 VABR 1 @COMMENT COMMENT 2-FORMYL-3,4-(O,O-ISOPROPYLIDENEDIOXY)-5-METHOXY-TETRAHYDRO @MOLECULE VACRUM 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.0975 12.3838 2.3854 N.3 1 VACR 0.3140 2 N2 0.8841 12.7475 3.6715 N.2 1 VACR -0.7068 3 C1 1.2277 14.0449 3.6189 C.2 1 VACR 0.5950 4 N3 1.6771 14.5008 2.4060 N.2 1 VACR -0.5653 5 C2 1.5955 13.4307 1.6404 C.2 1 VACR 0.2705 6 N4 1.1401 14.8982 4.7951 N.2 1 VACR 0.9610 7 O1 0.6763 14.4071 5.8375 O.3 1 VACR -0.5200 8 O2 1.5377 16.0679 4.6764 O.2 1 VACR -0.5200 9 N5 1.9238 13.2494 0.3320 N.3 1 VACR -0.4220 10 C3 3.0061 14.1144 -0.1629 C.3 1 VACR -0.0310 11 C4 1.5897 14.3855 -0.5423 C.3 1 VACR -0.0310 12 C5 0.8512 11.0210 1.9528 C.3 1 VACR 0.2556 13 C6 -0.3311 10.3511 2.6468 C.3 1 VACR 0.0610 14 C7 -1.6300 11.0659 2.3428 C.2 1 VACR 0.4480 15 O3 -1.7757 11.7422 1.3249 O.2 1 VACR -0.5700 16 C8 -2.7583 10.8632 3.3183 C.3 1 VACR 0.0610 17 H1 3.6482 13.6209 -0.8788 H 1 VACR 0.1000 18 H2 3.4880 14.7552 0.5642 H 1 VACR 0.1000 19 H3 1.2430 14.0766 -1.5186 H 1 VACR 0.1000 20 H4 1.0682 15.2141 -0.0805 H 1 VACR 0.1000 21 H6 1.7711 10.4639 2.1633 H 1 VACR 0.0000 22 H7 -0.4308 9.3165 2.3015 H 1 VACR 0.0000 23 H8 -0.1817 10.3306 3.7319 H 1 VACR 0.0000 24 H9 -3.0139 9.8019 3.3664 H 1 VACR 0.0000 25 H10 -3.6361 11.4259 2.9888 H 1 VACR 0.0000 26 H11 -2.4590 11.2253 4.3049 H 1 VACR 0.0000 27 H5 0.6997 11.0275 0.8681 H 1 VACR 0.0000 @BOND 1 1 12 1 2 1 5 am 3 1 2 1 4 2 3 2 5 3 6 am 6 3 4 am 7 4 5 2 8 5 9 am 9 6 8 2 10 6 7 1 11 9 11 1 12 9 10 1 13 10 18 1 14 10 17 1 15 10 11 1 16 11 20 1 17 11 19 1 18 12 27 1 19 12 21 1 20 12 13 1 21 13 23 1 22 13 22 1 23 13 14 1 24 14 16 1 25 14 15 2 26 16 26 1 27 16 25 1 28 16 24 1 @SUBSTRUCTURE 1 VACR 1 @COMMENT COMMENT 5-(1-AZIRIDINYL)-3-NITRO-1-(3-OXO-BUTYL)-1,2,4-TRIAZOLE (PO @MOLECULE VAJFAN 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.0462 -1.2230 10.4355 C.1 1 VAJF 0.4921 2 C2 2.8150 -0.6614 9.1511 C.2 1 VAJF 0.1660 3 C3 2.7919 -1.3704 8.0221 C.2 1 VAJF 0.1660 4 C4 2.9957 -2.7753 7.9637 C.1 1 VAJF 0.4921 5 C5 -0.4719 -0.4310 8.2862 C.2 1 VAJF -0.0090 6 C6 -0.6901 -0.3335 9.6636 C.2 1 VAJF -0.1500 7 C7 -1.0981 -1.4617 10.3753 C.2 1 VAJF -0.1500 8 C8 -1.3033 -2.6813 9.7164 C.2 1 VAJF -0.1435 9 C9 -1.1400 -2.7485 8.3263 C.2 1 VAJF -0.1500 10 C10 -0.7321 -1.6249 7.6072 C.2 1 VAJF -0.1500 11 C11 -1.7708 -3.8855 10.4822 C.3 1 VAJF 0.1435 12 N1 1.8239 0.8678 7.4237 N.3 1 VAJF -0.3180 13 N2 3.2311 -1.6817 11.4842 N.1 1 VAJF -0.5571 14 N3 3.1582 -3.9223 7.9163 N.1 1 VAJF -0.5571 15 S1 2.5548 1.0390 8.9621 S.3 1 VAJF -0.0110 16 S2 2.5061 -0.4566 6.5805 S.3 1 VAJF -0.0110 17 S3 0.1087 0.9957 7.3784 S.1 1 VAJF 1.4470 18 O1 -0.3395 0.8288 6.0086 O.2 1 VAJF -0.6500 19 O2 -0.2961 2.1649 8.1362 O.2 1 VAJF -0.6500 20 H1 -0.5469 0.6081 10.1907 H 1 VAJF 0.1500 21 H2 -1.2627 -1.3854 11.4492 H 1 VAJF 0.1500 22 H3 -1.3374 -3.6793 7.7965 H 1 VAJF 0.1500 23 H4 -0.6218 -1.6931 6.5264 H 1 VAJF 0.1500 24 H5 -1.3832 -3.8709 11.5063 H 1 VAJF 0.0000 25 H6 -1.4138 -4.8085 10.0133 H 1 VAJF 0.0000 26 H7 -2.8644 -3.9053 10.5170 H 1 VAJF 0.0000 @BOND 1 1 2 1 2 1 13 3 3 2 3 2 4 2 15 1 5 3 4 1 6 3 16 1 7 4 14 3 8 5 6 2 9 5 10 1 10 5 17 1 11 6 7 1 12 6 20 1 13 7 8 2 14 7 21 1 15 8 9 1 16 8 11 1 17 9 10 2 18 9 22 1 19 10 23 1 20 11 24 1 21 11 25 1 22 11 26 1 23 12 15 1 24 12 16 1 25 12 17 1 26 17 18 2 27 17 19 2 @SUBSTRUCTURE 1 VAJF 1 @COMMENT COMMENT 2-(P-TOLYLSULFONYL)-4,5-DICYANO-1,3,2-DITHIAZOLE @MOLECULE VALTEH 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 S3 -0.4682 -3.1153 2.8072 S.2 1 VALT -0.7500 2 S4 -2.6744 -4.1834 1.0019 S.3 1 VALT -0.7500 3 C3 -1.2091 -3.4275 1.3307 C.2 1 VALT 0.7950 4 O2 -0.4880 -3.0818 0.2449 O.3 1 VALT -0.5750 5 C4 -0.7513 -1.7602 -0.2153 C.3 1 VALT 0.2800 6 H4 -0.1221 -1.5785 -1.0917 H 1 VALT 0.0000 7 H5 -0.4962 -1.0136 0.5436 H 1 VALT 0.0000 8 H6 -1.7961 -1.6430 -0.5201 H 1 VALT 0.0000 @BOND 1 1 3 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 8 1 6 5 7 1 7 5 6 1 @SUBSTRUCTURE 1 VALT 1 @COMMENT COMMENT POTASSIUM O-METHYLDITHIOCARBONATE POTASSIUM METHYLXANTHATE @MOLECULE VALWOU 31 32 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -3.2041 0.1999 8.6171 S.3 1 VALW -0.4600 2 S2 -3.0262 2.5287 6.7298 S.1 1 VALW 0.1123 3 O1 -3.2872 3.2134 8.0550 O.2 1 VALW -0.6000 4 O2 -1.5541 2.3398 6.4435 O.2 1 VALW -0.6000 5 C1 -3.6498 0.7930 6.9989 C.3 1 VALW 0.9977 6 F1 -5.0072 0.8218 6.8941 F 1 VALW -0.3400 7 F2 -3.2190 -0.0349 6.0148 F 1 VALW -0.3400 8 C2 -1.5176 -0.2065 8.2909 C.3 1 VALW 1.4130 9 F3 -1.0555 -0.0076 7.0443 F 1 VALW -0.3400 10 F4 -1.4197 -1.5634 8.4557 F 1 VALW -0.3400 11 N1 -0.5217 0.3612 9.3001 N.3 1 VALW -1.0120 12 C3 -0.8475 -0.1028 10.7071 C.3 1 VALW 0.5030 13 C4 0.2631 0.3441 11.6625 C.3 1 VALW 0.0000 14 C5 -0.4851 1.8901 9.2453 C.3 1 VALW 0.5030 15 C6 0.5153 2.3997 10.2936 C.3 1 VALW 0.0000 16 C7 0.8513 -0.1557 8.8803 C.3 1 VALW 0.5030 17 C8 1.9200 0.4078 9.8214 C.3 1 VALW 0.0000 18 C9 1.2739 1.2343 10.9352 C.3 1 VALW 0.0000 19 H1 -0.9413 -1.1944 10.7077 H 1 VALW 0.0000 20 H2 -1.7996 0.3412 11.0154 H 1 VALW 0.0000 21 H3 0.7656 -0.5355 12.0831 H 1 VALW 0.0000 22 H4 -0.1774 0.8803 12.5118 H 1 VALW 0.0000 23 H5 -1.4770 2.2803 9.4712 H 1 VALW 0.0000 24 H6 -0.1454 2.1848 8.2527 H 1 VALW 0.0000 25 H7 1.2153 3.0993 9.8208 H 1 VALW 0.0000 26 H8 -0.0165 2.9732 11.0629 H 1 VALW 0.0000 27 H9 1.0505 0.1556 7.8484 H 1 VALW 0.0000 28 H10 0.8360 -1.2507 8.9270 H 1 VALW 0.0000 29 H11 2.5068 -0.4158 10.2459 H 1 VALW 0.0000 30 H12 2.6256 1.0251 9.2518 H 1 VALW 0.0000 31 H13 2.0330 1.6041 11.6322 H 1 VALW 0.0000 @BOND 1 1 8 1 2 1 5 1 3 2 5 1 4 2 4 2 5 2 3 2 6 5 7 1 7 5 6 1 8 8 11 1 9 8 10 1 10 8 9 1 11 11 16 1 12 11 14 1 13 11 12 1 14 12 20 1 15 12 19 1 16 12 13 1 17 13 22 1 18 13 21 1 19 13 18 1 20 14 24 1 21 14 23 1 22 14 15 1 23 15 26 1 24 15 25 1 25 15 18 1 26 16 28 1 27 16 27 1 28 16 17 1 29 17 30 1 30 17 29 1 31 17 18 1 32 18 31 1 @SUBSTRUCTURE 1 VALW 1 @COMMENT COMMENT (QUINUCLIDINO-DIFLUOROMETHYLTHIO)-DIFLUOROMETHANESULFINATE @MOLECULE VAPZOB10 32 34 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 4.0579 5.7957 13.0513 N.2 1 UNCH -0.3381 2 N2 4.1786 4.6964 13.8693 N.2 1 UNCH -0.3381 3 C1 4.8067 3.7500 13.1938 C.2 1 UNCH 0.0065 4 N3 5.0998 4.2077 11.9322 N.3 1 UNCH 0.5052 5 N4 5.7210 3.5239 10.9256 N.2 1 UNCH -0.6520 6 C2 5.8407 4.2347 9.8499 C.2 1 UNCH 0.3756 7 C3 5.3748 5.6287 9.6613 C.2 1 UNCH -0.1356 8 C4 4.7779 6.2490 10.6924 C.2 1 UNCH 0.1450 9 C5 4.6193 5.5010 11.8958 C.2 1 UNCH 0.1415 10 N5 4.3251 7.5547 10.6118 N.3 1 UNCH -0.9000 11 C6 5.1932 2.4006 13.6739 C.3 1 UNCH 0.4600 12 C7 6.3599 2.4522 14.6662 C.3 1 UNCH 0.2800 13 C8 5.9547 1.4041 15.6921 C.3 1 UNCH 0.2800 14 C9 4.4425 1.5577 15.7429 C.3 1 UNCH 0.2800 15 C10 3.9763 2.6892 16.6640 C.3 1 UNCH 0.2800 16 O1 7.6151 2.1341 14.0667 O.3 1 UNCH -0.6800 17 O2 6.3302 0.1096 15.1792 O.3 1 UNCH -0.6800 18 O3 4.0502 1.8493 14.3785 O.3 1 UNCH -0.5600 19 O4 2.5557 2.7936 16.6072 O.3 1 UNCH -0.6800 20 H1 6.3322 3.7856 8.9703 H 1 UNCH 0.0600 21 H2 5.5556 6.1016 8.7058 H 1 UNCH 0.1500 22 H3 3.9992 7.8324 9.6912 H 1 UNCH 0.4000 23 H4 3.6482 7.7646 11.3485 H 1 UNCH 0.4000 24 H5 5.4089 1.7248 12.8391 H 1 UNCH 0.0000 25 H6 6.4499 3.4372 15.1384 H 1 UNCH 0.0000 26 H7 6.4543 1.5279 16.6566 H 1 UNCH 0.0000 27 H8 3.9390 0.6246 16.0185 H 1 UNCH 0.0000 28 H9 4.3890 3.6609 16.3802 H 1 UNCH 0.0000 29 H10 4.2598 2.4834 17.7006 H 1 UNCH 0.0000 30 H11 7.7344 1.1689 14.1903 H 1 UNCH 0.4000 31 H12 5.5830 -0.2374 14.6543 H 1 UNCH 0.4000 32 H13 2.3449 2.9923 15.6729 H 1 UNCH 0.4000 @BOND 1 1 2 1 2 1 9 2 3 2 3 2 4 3 4 am 5 3 11 1 6 4 5 1 7 4 9 am 8 5 6 2 9 6 7 1 10 6 20 1 11 7 8 2 12 7 21 1 13 8 9 1 14 8 10 1 15 10 22 1 16 10 23 1 17 11 12 1 18 11 18 1 19 11 24 1 20 12 13 1 21 12 16 1 22 12 25 1 23 13 14 1 24 13 17 1 25 13 26 1 26 14 15 1 27 14 18 1 28 14 27 1 29 15 19 1 30 15 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 19 32 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 8-AMINO-3-BETA-D-RIBOFURANOSYL-1,2,4-TRIAZOLO(4,3-B)PYRIDAZ @MOLECULE VASDOI 20 21 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.4044 2.0158 11.3041 C.2 1 VASD -0.1050 2 C2 1.6080 1.1513 12.3134 C.2 1 VASD -0.1238 3 C3 1.8895 -0.3027 12.0468 C.2 1 VASD 0.7056 4 O1 1.9356 -0.7367 10.7435 O.3 1 VASD -0.2120 5 C4 1.7276 0.1535 9.7551 C.2 1 VASD 0.0620 6 C5 1.7244 -0.0463 8.3661 C.2 1 VASD -0.1500 7 C6 1.4599 1.1967 7.8264 C.2 1 VASD -0.0400 8 O2 1.3054 2.1261 8.8179 O.3 1 VASD -0.2800 9 C7 1.4713 1.4790 10.0091 C.2 1 VASD 0.0950 10 C8 1.5710 1.5606 13.7524 C.3 1 VASD 0.1382 11 O3 2.0733 -1.0796 12.9800 O.2 1 VASD -0.5700 12 C9 1.3181 1.6932 6.4433 C.3 1 VASD 0.1800 13 H1 1.1990 3.0691 11.4489 H 1 VASD 0.1500 14 H2 1.8908 -0.9655 7.8236 H 1 VASD 0.1500 15 H3 1.3614 2.6297 13.8661 H 1 VASD 0.0000 16 H4 0.7897 1.0116 14.2882 H 1 VASD 0.0000 17 H5 2.5334 1.3591 14.2342 H 1 VASD 0.0000 18 H6 0.3224 2.1206 6.2905 H 1 VASD 0.0000 19 H7 2.0631 2.4675 6.2365 H 1 VASD 0.0000 20 H8 1.4569 0.8842 5.7196 H 1 VASD 0.0000 @BOND 1 1 2 2 2 1 9 1 3 1 13 1 4 2 3 1 5 2 10 1 6 3 4 1 7 3 11 2 8 4 5 1 9 5 6 1 10 5 9 2 11 6 7 2 12 6 14 1 13 7 8 1 14 7 12 1 15 8 9 1 16 10 15 1 17 10 16 1 18 10 17 1 19 12 18 1 20 12 19 1 21 12 20 1 @SUBSTRUCTURE 1 VASD 1 @COMMENT COMMENT 2,6-DIMETHYL-5H-FURO(3,2-B)PYRAN-5-ONE @MOLECULE VATKAC 29 31 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 2.6837 4.8763 1.4585 CL 1 VATK -0.1400 2 S1 0.2528 2.6150 -5.7387 S.3 1 VATK -0.2860 3 O1 2.5543 1.8881 1.4123 O.2 1 VATK -0.5700 4 O2 1.8449 0.2548 -0.7285 O.2 1 VATK -0.5700 5 N1 1.0362 1.7153 -3.2628 N.3 1 VATK 0.0476 6 N2 1.7959 5.7786 -1.3787 N.3 1 VATK -0.8691 7 C1 1.4731 3.5479 -2.1194 C.2 1 VATK -0.0460 8 C2 1.8472 4.4185 -1.0582 C.2 1 VATK 0.1460 9 C3 2.2075 3.8808 0.1263 C.2 1 VATK 0.1544 10 C4 2.2274 2.3902 0.3421 C.2 1 VATK 0.5556 11 C5 1.8287 1.4720 -0.8392 C.2 1 VATK 0.6550 12 C6 1.4615 2.1857 -2.0322 C.2 1 VATK -0.2366 13 C7 0.8057 2.7962 -4.1007 C.2 1 VATK -0.0956 14 C8 1.0604 3.9554 -3.3965 C.2 1 VATK -0.1810 15 C9 0.9463 5.4077 -3.7245 C.3 1 VATK 0.1810 16 C10 1.8466 6.2471 -2.7789 C.3 1 VATK 0.3691 17 C11 0.8695 0.3060 -3.5586 C.3 1 VATK 0.2556 18 C12 1.8103 2.8439 -6.6279 C.3 1 VATK 0.2300 19 H1 2.2672 6.3766 -0.7016 H 1 VATK 0.4000 20 H2 1.2213 5.6065 -4.7654 H 1 VATK 0.0000 21 H3 -0.0989 5.7124 -3.5904 H 1 VATK 0.0000 22 H4 1.5466 7.2994 -2.8205 H 1 VATK 0.0000 23 H5 2.8878 6.1893 -3.1200 H 1 VATK 0.0000 24 H6 0.1541 -0.1115 -2.8451 H 1 VATK 0.0000 25 H7 0.4926 0.1540 -4.5698 H 1 VATK 0.0000 26 H8 1.8437 -0.1802 -3.4606 H 1 VATK 0.0000 27 H9 2.2187 3.8407 -6.4411 H 1 VATK 0.0000 28 H10 2.5408 2.0909 -6.3191 H 1 VATK 0.0000 29 H11 1.6322 2.7367 -7.7011 H 1 VATK 0.0000 @BOND 1 1 9 1 2 2 13 1 3 2 18 1 4 3 10 2 5 4 11 2 6 5 12 1 7 5 13 1 8 5 17 1 9 6 8 1 10 6 16 1 11 6 19 1 12 7 8 1 13 7 12 2 14 7 14 1 15 8 9 2 16 9 10 1 17 10 11 1 18 11 12 1 19 13 14 2 20 14 15 1 21 15 16 1 22 15 20 1 23 15 21 1 24 16 22 1 25 16 23 1 26 17 24 1 27 17 25 1 28 17 26 1 29 18 27 1 30 18 28 1 31 18 29 1 @SUBSTRUCTURE 1 VATK 1 @COMMENT COMMENT BATZELLINE A METHANOL SOLVATE @MOLECULE VAWDUS 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 0.3643 4.8512 8.4631 P 1 VAWD 1.0782 2 O1 1.1212 3.4577 8.7540 O.3 1 VAWD -0.5512 3 O2 1.0179 6.0770 9.0241 O.2 1 VAWD -0.7000 4 O3 -1.4239 4.3441 10.8995 O.3 1 VAWD -0.6330 5 O4 -0.8952 4.5522 4.1952 O.3 1 VAWD -0.5200 6 O5 -2.5064 5.9084 4.8215 O.2 1 VAWD -0.5200 7 N1 -2.0610 4.4823 9.8095 N.2 1 VAWD 0.3370 8 N2 -1.5639 5.1421 5.0507 N.2 1 VAWD 0.8356 9 C1 -1.3883 4.6830 8.7024 C.2 1 VAWD -0.1174 10 C2 -2.0966 4.8194 7.3970 C.2 1 VAWD -0.1238 11 C3 -1.1803 4.9353 6.4267 C.2 1 VAWD 0.0662 12 C4 0.2747 4.8897 6.6775 C.3 1 VAWD 0.1382 13 C5 -3.5886 4.7710 7.3198 C.3 1 VAWD 0.1382 14 C6 1.4062 3.1373 10.1038 C.3 1 VAWD 0.2800 15 H1 -3.9630 4.6200 6.3043 H 1 VAWD 0.0000 16 H2 -3.9769 3.9326 7.9076 H 1 VAWD 0.0000 17 H3 -4.0187 5.6975 7.7125 H 1 VAWD 0.0000 18 H4 0.7357 3.9979 6.2416 H 1 VAWD 0.0000 19 H5 0.7831 5.7792 6.2923 H 1 VAWD 0.0000 20 H6 1.5918 4.0365 10.6973 H 1 VAWD 0.0000 21 H7 0.5709 2.5749 10.5272 H 1 VAWD 0.0000 22 H8 2.3000 2.5088 10.1302 H 1 VAWD 0.0000 23 H9 -3.0783 4.4173 9.8793 H 1 VAWD 0.2920 @BOND 1 1 12 1 2 1 9 1 3 1 3 2 4 1 2 1 5 2 14 1 6 4 7 1 7 5 8 1 8 6 8 2 9 7 23 1 10 7 9 2 11 8 11 1 12 9 10 1 13 10 13 1 14 10 11 2 15 11 12 1 16 12 19 1 17 12 18 1 18 13 17 1 19 13 16 1 20 13 15 1 21 14 22 1 22 14 21 1 23 14 20 1 @SUBSTRUCTURE 1 VAWD 1 @COMMENT COMMENT 1-METHOXY-2-OXIMINO-3-METHYL-4-NITRO-3-PHOSPHOLENE-1-OXIDE @MOLECULE VAWMOV 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.2657 7.8503 1.9758 N.3 1 UNCH 0.3140 2 C1 1.7247 6.2191 0.7815 C.2 1 UNCH 0.4530 3 C2 3.2985 7.5830 1.1289 C.2 1 UNCH 0.0365 4 O1 1.5998 3.7014 0.2723 O.2 1 UNCH -0.6500 5 N2 -0.5822 4.6749 1.0576 N.3 1 UNCH -0.9780 6 C3 0.8426 9.1841 3.5744 C.3 1 UNCH 0.2800 7 C4 2.3465 8.5016 5.2587 C.3 1 UNCH 0.2800 8 O2 3.1160 8.5536 4.0356 O.3 1 UNCH -0.5600 9 O3 -0.0321 8.7588 5.8112 O.3 1 UNCH -0.6800 10 N3 1.2441 6.9807 1.7941 N.2 1 UNCH -0.7068 11 N4 2.9872 6.5742 0.3515 N.2 1 UNCH -0.5653 12 S1 0.7924 4.8850 0.0799 S.1 1 UNCH 1.5010 13 O4 0.3501 5.3621 -1.2099 O.2 1 UNCH -0.6500 14 C5 2.2234 8.9192 2.9608 C.3 1 UNCH 0.5356 15 C6 0.8954 8.3246 4.8269 C.3 1 UNCH 0.2800 16 C7 2.8334 7.3617 6.1524 C.3 1 UNCH 0.2800 17 O5 0.6962 10.5608 3.9864 O.3 1 UNCH -0.6800 18 O6 4.1288 7.6687 6.6662 O.3 1 UNCH -0.6800 19 H1 4.2268 8.1395 1.1256 H 1 UNCH 0.1500 20 H2 -0.7660 5.5389 1.5719 H 1 UNCH 0.4200 21 H3 -0.4198 3.8798 1.6758 H 1 UNCH 0.4200 22 H4 2.6233 9.8169 2.4759 H 1 UNCH 0.0000 23 H5 -0.0135 8.9537 2.9338 H 1 UNCH 0.0000 24 H6 0.6866 7.2768 4.5829 H 1 UNCH 0.0000 25 H7 2.4970 9.4563 5.7787 H 1 UNCH 0.0000 26 H8 2.9141 6.4300 5.5829 H 1 UNCH 0.0000 27 H9 2.1599 7.2145 7.0021 H 1 UNCH 0.0000 28 H10 0.5096 11.0911 3.1896 H 1 UNCH 0.4000 29 H11 -0.0497 9.7368 5.7448 H 1 UNCH 0.4000 30 H12 4.4271 6.8937 7.1725 H 1 UNCH 0.4000 @BOND 1 1 3 am 2 1 10 1 3 1 14 1 4 2 10 2 5 2 11 am 6 2 12 1 7 3 11 2 8 3 19 1 9 4 12 2 10 5 12 1 11 5 20 1 12 5 21 1 13 6 14 1 14 6 15 1 15 6 17 1 16 6 23 1 17 7 8 1 18 7 15 1 19 7 16 1 20 7 25 1 21 8 14 1 22 9 15 1 23 9 29 1 24 12 13 2 25 14 22 1 26 15 24 1 27 16 18 1 28 16 26 1 29 16 27 1 30 17 28 1 31 18 30 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1BETA-D-RIBOFURANOSYL-1,2,4-TRIAZOLE-3-SULFONAMIDE @MOLECULE VAWWAR 33 32 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 4.1017 2.8927 11.4672 BR 1 VAWW -0.2300 2 O1 5.0147 0.1570 9.4157 O.3 1 VAWW -0.5200 3 O2 5.3171 -1.0440 7.6136 O.2 1 VAWW -0.5200 4 O3 8.4001 -1.4158 8.0880 O.3 1 VAWW -0.5200 5 O4 8.1328 -0.0828 6.3540 O.2 1 VAWW -0.5200 6 N1 5.6995 -0.2118 8.4483 N.2 1 VAWW 0.8356 7 N2 7.8908 -0.4421 7.5156 N.2 1 VAWW 0.8356 8 N3 6.5047 2.4419 9.4950 N.3 1 VAWW -0.8691 9 C1 7.0022 0.3692 8.2823 C.2 1 VAWW 0.4088 10 C2 7.3714 1.5821 8.7777 C.2 1 VAWW -0.0382 11 C3 8.7893 2.0771 8.5323 C.3 1 VAWW 0.1382 12 C4 6.6931 3.6903 10.2820 C.3 1 VAWW 0.3691 13 C5 5.2488 4.3009 10.6020 C.3 1 VAWW 0.2300 14 C6 5.2500 5.4744 11.5967 C.3 1 VAWW 0.0000 15 C7 4.4836 4.7158 9.3313 C.3 1 VAWW 0.0000 16 C8 7.5078 4.7281 9.4809 C.3 1 VAWW 0.0000 17 C9 7.4586 3.3475 11.5778 C.3 1 VAWW 0.0000 18 H1 9.4675 1.3232 8.1236 H 1 VAWW 0.0000 19 H2 9.2626 2.3945 9.4633 H 1 VAWW 0.0000 20 H3 8.7793 2.9093 7.8218 H 1 VAWW 0.0000 21 H4 4.2314 5.8388 11.7802 H 1 VAWW 0.0000 22 H5 5.8253 6.3259 11.2225 H 1 VAWW 0.0000 23 H6 5.6585 5.1912 12.5721 H 1 VAWW 0.0000 24 H7 4.4062 3.8926 8.6127 H 1 VAWW 0.0000 25 H8 3.4605 5.0351 9.5644 H 1 VAWW 0.0000 26 H9 4.9716 5.5572 8.8286 H 1 VAWW 0.0000 27 H10 7.1741 4.7885 8.4394 H 1 VAWW 0.0000 28 H11 7.4358 5.7294 9.9152 H 1 VAWW 0.0000 29 H12 8.5767 4.4990 9.4720 H 1 VAWW 0.0000 30 H13 8.4331 2.8968 11.3693 H 1 VAWW 0.0000 31 H14 6.9180 2.6273 12.1993 H 1 VAWW 0.0000 32 H15 7.6531 4.2410 12.1796 H 1 VAWW 0.0000 33 H16 5.6422 1.9587 9.8016 H 1 VAWW 0.4000 @BOND 1 1 13 1 2 2 6 1 3 3 6 2 4 4 7 1 5 5 7 2 6 6 9 1 7 7 9 1 8 8 33 1 9 8 12 1 10 8 10 1 11 9 10 2 12 10 11 1 13 11 20 1 14 11 19 1 15 11 18 1 16 12 17 1 17 12 16 1 18 12 13 1 19 13 15 1 20 13 14 1 21 14 23 1 22 14 22 1 23 14 21 1 24 15 26 1 25 15 25 1 26 15 24 1 27 16 29 1 28 16 28 1 29 16 27 1 30 17 32 1 31 17 31 1 32 17 30 1 @SUBSTRUCTURE 1 VAWW 1 @COMMENT COMMENT N-(2,2-DINITRO-1-METHYLETHENYL)-2-BROMO-1,1,2-TRIMETHYLPROP @MOLECULE VAYKUB 26 26 1 0 0 SMALL USER_CHARGES @ATOM 1 N4 6.2138 10.9567 0.8083 N.2 1 VAYK -0.1790 2 C9 6.1986 11.1174 2.1368 C.2 1 VAYK 0.5275 3 N5 5.1997 11.7521 2.7882 N.2 1 VAYK -0.6200 4 C10 4.1829 12.2231 2.0494 C.2 1 VAYK 0.4100 5 C11 4.1379 12.0900 0.6673 C.2 1 VAYK -0.1435 6 C12 5.2070 11.4322 0.0661 C.2 1 VAYK 0.2110 7 C13 7.3521 10.5898 2.9277 C.3 1 VAYK 0.1435 8 N6 3.2081 12.9108 2.7527 N.3 1 VAYK -0.9000 9 C14 3.0224 12.6796 -0.1504 C.3 1 VAYK 0.4235 10 O2 3.1527 12.2487 -1.5061 O.3 1 VAYK -0.5600 11 C15 2.1197 12.7950 -2.3310 C.3 1 VAYK 0.2800 12 C16 2.3261 12.2946 -3.7466 C.3 1 VAYK 0.0000 13 H14 6.9962 10.4798 0.3654 H 1 VAYK 0.4570 14 H15 2.2602 12.5822 2.5983 H 1 VAYK 0.4000 15 H16 3.4305 12.8965 3.7476 H 1 VAYK 0.4000 16 H17 5.2913 11.2788 -1.0052 H 1 VAYK 0.1500 17 H18 8.2525 11.1673 2.6994 H 1 VAYK 0.0000 18 H19 7.1550 10.6597 4.0017 H 1 VAYK 0.0000 19 H20 7.5302 9.5400 2.6768 H 1 VAYK 0.0000 20 H21 2.0560 12.3373 0.2368 H 1 VAYK 0.0000 21 H22 3.0793 13.7734 -0.1091 H 1 VAYK 0.0000 22 H23 1.1413 12.4719 -1.9593 H 1 VAYK 0.0000 23 H24 2.1712 13.8890 -2.3103 H 1 VAYK 0.0000 24 H25 1.5563 12.6884 -4.4160 H 1 VAYK 0.0000 25 H26 2.2952 11.2004 -3.7769 H 1 VAYK 0.0000 26 H27 3.3096 12.5958 -4.1223 H 1 VAYK 0.0000 @BOND 1 1 13 1 2 1 6 2 3 1 2 am 4 2 7 1 5 2 3 2 6 3 4 1 7 4 8 1 8 4 5 2 9 5 9 1 10 5 6 1 11 6 16 1 12 7 19 1 13 7 18 1 14 7 17 1 15 8 15 1 16 8 14 1 17 9 21 1 18 9 20 1 19 9 10 1 20 10 11 1 21 11 23 1 22 11 22 1 23 11 12 1 24 12 26 1 25 12 25 1 26 12 24 1 @SUBSTRUCTURE 1 VAYK 1 @COMMENT COMMENT 2-METHYL-4-AMINO-5-ETHOXYMETHYLPYRIMIDINE MONOHYDROGEN BROM @MOLECULE VAZHUZ 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1432 5.5827 4.4315 C.2 1 UNCH 0.0862 2 C2 2.8458 5.7960 3.2285 C.2 1 UNCH -0.1500 3 C3 2.3173 6.6246 2.2386 C.2 1 UNCH 0.0825 4 C4 1.0769 7.2319 2.4605 C.2 1 UNCH 0.0825 5 C5 0.3639 7.0242 3.6335 C.2 1 UNCH -0.1500 6 C6 0.8954 6.1929 4.6203 C.2 1 UNCH -0.1500 7 C7 2.7541 4.6641 5.4396 C.2 1 UNCH 0.5688 8 C8 4.1511 6.3000 0.7593 C.3 1 UNCH 0.2800 9 O1 3.5362 3.8042 5.0278 O.2 1 UNCH -0.5700 10 O2 2.8979 6.9181 1.0316 O.3 1 UNCH -0.3625 11 O3 0.5307 8.0500 1.5096 O.3 1 UNCH -0.5325 12 C9 2.4520 4.7852 6.8532 C.2 1 UNCH 0.1015 13 C10 2.4829 4.3020 9.0214 C.2 1 UNCH -0.3016 14 C11 1.7524 5.4390 8.7787 C.2 1 UNCH 0.0772 15 N1 2.9270 3.9003 7.7942 N.3 1 UNCH 0.0332 16 N2 1.7418 5.7323 7.4388 N.2 1 UNCH -0.5653 17 H1 3.8040 5.3028 3.0945 H 1 UNCH 0.1500 18 H2 -0.6002 7.5034 3.7777 H 1 UNCH 0.1500 19 H3 0.3142 6.0284 5.5240 H 1 UNCH 0.1500 20 H4 4.4738 6.6244 -0.2347 H 1 UNCH 0.0000 21 H5 4.0571 5.2092 0.7396 H 1 UNCH 0.0000 22 H6 4.9127 6.6201 1.4778 H 1 UNCH 0.0000 23 H7 1.1808 8.0604 0.7802 H 1 UNCH 0.4500 24 H8 2.7213 3.7655 9.9286 H 1 UNCH 0.1500 25 H9 1.2357 6.0638 9.4963 H 1 UNCH 0.1500 26 H10 3.5092 3.1008 7.5796 H 1 UNCH 0.2700 @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 17 1 6 3 4 1 7 3 10 1 8 4 5 2 9 4 11 1 10 5 6 1 11 5 18 1 12 6 19 1 13 7 9 2 14 7 12 1 15 8 10 1 16 8 20 1 17 8 21 1 18 8 22 1 19 11 23 1 20 12 15 am 21 12 16 2 22 13 14 2 23 13 15 1 24 13 24 1 25 14 16 1 26 14 25 1 27 15 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-VANILLOYL-IMIDAZOLE (AT 173 DEG.K) @MOLECULE VECSAX 26 26 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.2011 0.1191 9.8980 S.3 1 UNCH -0.2870 2 S2 0.0777 -0.3014 13.0108 S.3 1 UNCH -0.3000 3 S3 2.6379 -3.6751 11.8182 S.2 1 UNCH -0.3800 4 S4 3.9125 -1.0565 12.6670 S.3 1 UNCH -0.3710 5 S5 3.1346 0.1756 8.9630 S.3 1 UNCH -0.4470 6 S6 1.4282 -2.2818 8.3295 S.3 1 UNCH -0.4470 7 C1 0.7461 -0.5122 11.4168 C.2 1 UNCH 0.1400 8 C2 1.7826 -1.2405 10.9741 C.2 1 UNCH -0.2090 9 C3 1.6904 -0.8852 9.5102 C.3 1 UNCH 0.7890 10 C4 -0.0440 1.5020 13.0261 C.3 1 UNCH 0.2300 11 H1 -0.3488 1.8293 14.0239 H 1 UNCH 0.0000 12 H2 -0.7939 1.8496 12.3103 H 1 UNCH 0.0000 13 H3 0.9224 1.9592 12.7951 H 1 UNCH 0.0000 14 C5 2.7430 -2.0111 11.7743 C.2 1 UNCH 0.5920 15 C6 5.4389 -1.5951 11.8647 C.3 1 UNCH 0.2300 16 H4 6.2648 -0.9675 12.2104 H 1 UNCH 0.0000 17 H5 5.3634 -1.4988 10.7786 H 1 UNCH 0.0000 18 H6 5.6680 -2.6326 12.1213 H 1 UNCH 0.0000 19 C7 2.4720 0.8001 7.4020 C.3 1 UNCH 0.2300 20 H7 3.1990 1.4932 6.9688 H 1 UNCH 0.0000 21 H8 1.5384 1.3469 7.5511 H 1 UNCH 0.0000 22 H9 2.3128 -0.0061 6.6826 H 1 UNCH 0.0000 23 C8 -0.1022 -3.0048 8.9554 C.3 1 UNCH 0.2300 24 H10 -0.2750 -3.9533 8.4386 H 1 UNCH 0.0000 25 H11 -0.9555 -2.3551 8.7454 H 1 UNCH 0.0000 26 H12 -0.0551 -3.2125 10.0258 H 1 UNCH 0.0000 @BOND 1 1 7 1 2 1 9 1 3 2 7 1 4 2 10 1 5 3 14 2 6 4 14 1 7 4 15 1 8 5 9 1 9 5 19 1 10 6 9 1 11 6 23 1 12 7 8 2 13 8 9 1 14 8 14 1 15 10 11 1 16 10 12 1 17 10 13 1 18 15 16 1 19 15 17 1 20 15 18 1 21 19 20 1 22 19 21 1 23 19 22 1 24 23 24 1 25 23 25 1 26 23 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,4,4-TRIS(METHYLTHIO)-3-(METHYLTHIO(THIO)CARBONYL)-2-THIET @MOLECULE VEDTED 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.6994 1.2861 5.6234 S.1 1 UNCH 1.6260 2 N1 0.8960 1.3582 4.0103 N.2 1 UNCH -0.6380 3 C1 2.0789 1.4689 3.4884 C.2 1 UNCH 0.5850 4 N2 4.5868 1.4699 3.9968 N.3 1 UNCH 0.0476 5 C2 5.2953 1.6785 5.1493 C.2 1 UNCH 0.0365 6 N3 4.5010 1.8839 6.1758 N.2 1 UNCH -0.5653 7 N4 2.0703 1.9138 6.3918 N.3 1 UNCH -0.6387 8 C3 3.2389 1.7909 5.6645 C.2 1 UNCH 0.3722 9 C4 3.2548 1.5734 4.3070 C.2 1 UNCH -0.2366 10 O1 0.6213 -0.1141 5.9949 O.2 1 UNCH -0.6500 11 O2 -0.3989 2.1681 5.9691 O.2 1 UNCH -0.6500 12 N5 2.1259 1.5107 2.1167 N.3 1 UNCH -0.8500 13 C5 5.1681 1.1368 2.7208 C.3 1 UNCH 0.2556 14 C6 2.0935 1.8564 7.8534 C.3 1 UNCH 0.3557 15 H1 6.3776 1.6615 5.1881 H 1 UNCH 0.1500 16 H2 2.7116 2.2473 1.7412 H 1 UNCH 0.4000 17 H3 1.1850 1.5781 1.7342 H 1 UNCH 0.4000 18 H4 6.2323 0.9214 2.8496 H 1 UNCH 0.0000 19 H5 5.0445 1.9911 2.0511 H 1 UNCH 0.0000 20 H6 4.6667 0.2511 2.3233 H 1 UNCH 0.0000 21 H7 2.4165 0.8694 8.1985 H 1 UNCH 0.0000 22 H8 1.1061 2.0736 8.2721 H 1 UNCH 0.0000 23 H9 2.7800 2.6115 8.2505 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 7 1 3 1 10 2 4 1 11 2 5 2 3 2 6 3 9 1 7 3 12 am 8 4 5 am 9 4 9 1 10 4 13 1 11 5 6 2 12 5 15 1 13 6 8 1 14 7 8 1 15 7 14 1 16 8 9 2 17 12 16 1 18 12 17 1 19 13 18 1 20 13 19 1 21 13 20 1 22 14 21 1 23 14 22 1 24 14 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4-AMINO-1,5-DIMETHYLIMIDAZO(4,5-C)-1,2,6-THIADIAZINE 2,2-DI @MOLECULE VEHCOA 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -0.1704 1.0340 7.2321 N.3 1 UNCH 0.2996 2 N2 -0.9432 1.3509 6.1852 N.2 1 UNCH -0.7068 3 C1 -1.4559 2.5348 6.5151 C.2 1 UNCH 0.1388 4 C2 -1.0111 2.9778 7.7760 C.2 1 UNCH 0.0790 5 N3 -1.4003 4.2207 8.3888 N.2 1 UNCH 0.9610 6 O1 -0.9359 4.4898 9.5018 O.3 1 UNCH -0.5200 7 O2 -2.1808 4.9345 7.7457 O.2 1 UNCH -0.5200 8 C3 -0.1544 1.9732 8.2492 C.2 1 UNCH -0.4256 9 SI1 0.8769 1.7134 9.8183 SI 1 UNCH 0.5155 10 C4 2.1056 3.0930 9.8839 C.3 1 UNCH -0.0805 11 C5 1.7263 0.0695 9.6055 C.3 1 UNCH -0.0805 12 C6 -0.3091 1.6704 11.2355 C.3 1 UNCH -0.0805 13 H1 0.3294 0.1499 7.1946 H 1 UNCH 0.2700 14 H2 -2.1317 3.0268 5.8256 H 1 UNCH 0.1500 15 H3 1.6278 4.0670 10.0177 H 1 UNCH 0.0000 16 H4 2.7009 3.1379 8.9664 H 1 UNCH 0.0000 17 H5 2.7995 2.9539 10.7190 H 1 UNCH 0.0000 18 H6 2.3478 -0.1569 10.4775 H 1 UNCH 0.0000 19 H7 2.3763 0.0683 8.7250 H 1 UNCH 0.0000 20 H8 1.0005 -0.7421 9.4951 H 1 UNCH 0.0000 21 H9 0.2107 1.4288 12.1681 H 1 UNCH 0.0000 22 H10 -1.0814 0.9097 11.0835 H 1 UNCH 0.0000 23 H11 -0.8124 2.6295 11.3836 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 8 1 3 1 13 1 4 2 3 2 5 3 4 1 6 3 14 1 7 4 5 1 8 4 8 2 9 5 6 1 10 5 7 2 11 8 9 1 12 9 10 1 13 9 11 1 14 9 12 1 15 10 15 1 16 10 16 1 17 10 17 1 18 11 18 1 19 11 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4-NITRO-5-(TRIMETHYLSILYL)PYRAZOLE @MOLECULE VEHZOX 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 2.8671 1.8425 10.1011 CL 1 UNCH -0.2900 2 S1 1.6282 3.2140 5.6574 S.1 1 UNCH 1.5050 3 O1 4.3790 2.8500 6.5027 O.3 1 UNCH -0.2267 4 O2 6.5208 4.1546 2.6669 O.3 1 UNCH -0.5600 5 O3 0.4169 2.5135 5.2822 O.2 1 UNCH -0.6500 6 O4 1.6580 4.6633 5.6681 O.2 1 UNCH -0.6500 7 N1 2.8347 2.6830 4.7408 N.2 1 UNCH -0.6380 8 N2 5.1380 2.3470 4.4033 N.3 1 UNCH -0.7882 9 C1 4.0388 2.6418 5.1935 C.2 1 UNCH 0.6500 10 C2 2.1003 2.6563 7.2070 C.2 1 UNCH -0.1670 11 C3 3.4049 2.5975 7.4912 C.2 1 UNCH -0.0615 12 C4 4.0213 2.2520 8.8179 C.3 1 UNCH 0.4282 13 C5 4.9685 2.2748 2.9359 C.3 1 UNCH 0.3691 14 C6 5.2098 3.6644 2.3267 C.3 1 UNCH 0.2800 15 C7 6.6895 4.2271 4.0936 C.3 1 UNCH 0.2800 16 C8 6.4828 2.8501 4.7453 C.3 1 UNCH 0.3691 17 H1 1.3070 2.4583 7.9106 H 1 UNCH 0.1500 18 H2 4.6879 1.3917 8.7007 H 1 UNCH 0.0000 19 H3 4.6180 3.0964 9.1770 H 1 UNCH 0.0000 20 H4 3.9825 1.8903 2.6543 H 1 UNCH 0.0000 21 H5 5.7103 1.5700 2.5407 H 1 UNCH 0.0000 22 H6 5.1516 3.6088 1.2353 H 1 UNCH 0.0000 23 H7 4.4611 4.3883 2.6691 H 1 UNCH 0.0000 24 H8 5.9893 4.9681 4.4969 H 1 UNCH 0.0000 25 H9 7.7061 4.5823 4.2880 H 1 UNCH 0.0000 26 H10 7.2231 2.1450 4.3477 H 1 UNCH 0.0000 27 H11 6.6468 2.9065 5.8259 H 1 UNCH 0.0000 @BOND 1 1 12 1 2 2 5 2 3 2 6 2 4 2 7 1 5 2 10 1 6 3 9 1 7 3 11 1 8 4 14 1 9 4 15 1 10 7 9 2 11 8 9 am 12 8 13 1 13 8 16 1 14 10 11 2 15 10 17 1 16 11 12 1 17 12 18 1 18 12 19 1 19 13 14 1 20 13 20 1 21 13 21 1 22 14 22 1 23 14 23 1 24 15 16 1 25 15 24 1 26 15 25 1 27 16 26 1 28 16 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 6-(CHLOROMETHYL)-2-(4-MORPHOLINYL)-1,4,3-OXATHIAZIN-4,4-DIO @MOLECULE VEJWOW 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.4593 2.7451 8.1613 S.3 1 UNCH -0.0800 2 C1 0.5389 2.3504 6.5227 C.2 1 UNCH 0.1640 3 C2 1.7134 1.7434 6.1640 C.2 1 UNCH 0.1230 4 C3 2.5822 1.6027 7.2955 C.2 1 UNCH 0.1230 5 C4 2.0356 2.1104 8.4736 C.2 1 UNCH -0.1400 6 C5 2.6493 2.1479 9.8790 C.3 1 UNCH 0.5920 7 C6 3.0942 0.7605 10.3522 C.2 1 UNCH 0.6590 8 O1 2.3048 -0.2341 9.8369 O.3 1 UNCH -0.4300 9 C7 2.6598 -1.5513 10.2644 C.3 1 UNCH 0.2800 10 O2 4.0033 0.5458 11.1485 O.2 1 UNCH -0.5700 11 C8 1.7218 2.7846 10.9184 C.2 1 UNCH 0.6590 12 O3 0.9517 1.8432 11.5477 O.3 1 UNCH -0.4300 13 C9 0.0365 2.3743 12.5100 C.3 1 UNCH 0.2800 14 O4 1.6103 3.9881 11.1331 O.2 1 UNCH -0.5700 15 CL1 4.1309 3.2024 9.7916 CL 1 UNCH -0.2900 16 CL2 -0.8068 2.7287 5.5184 CL 1 UNCH -0.1240 17 CL3 2.1049 1.2119 4.5796 CL 1 UNCH -0.1230 18 CL4 4.1347 0.8655 7.1748 CL 1 UNCH -0.1230 19 H1 1.9850 -2.2585 9.7744 H 1 UNCH 0.0000 20 H2 3.6858 -1.7878 9.9659 H 1 UNCH 0.0000 21 H3 2.5363 -1.6468 11.3475 H 1 UNCH 0.0000 22 H4 0.5765 2.9036 13.3011 H 1 UNCH 0.0000 23 H5 -0.6882 3.0341 12.0232 H 1 UNCH 0.0000 24 H6 -0.5040 1.5369 12.9596 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 16 1 5 3 4 1 6 3 17 1 7 4 5 2 8 4 18 1 9 5 6 1 10 6 7 1 11 6 11 1 12 6 15 1 13 7 8 1 14 7 10 2 15 8 9 1 16 9 19 1 17 9 20 1 18 9 21 1 19 11 12 1 20 11 14 2 21 12 13 1 22 13 22 1 23 13 23 1 24 13 24 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT DIMETHYL 2-CHLORO-2-(3,4,5-TRICHLOROTHIEN-2-YL)MALONATE @MOLECULE VEKMON 25 25 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 5.0445 6.6458 8.4340 C.2 1 VEKM 0.2110 2 C2 5.5398 5.7568 7.4813 C.2 1 VEKM -0.1500 3 C3 6.4725 6.1551 6.5233 C.2 1 VEKM 0.1000 4 C4 6.8539 7.4964 6.5867 C.2 1 VEKM -0.1500 5 C5 6.3392 8.3631 7.5523 C.2 1 VEKM 0.2110 6 C6 4.8792 8.8037 9.4920 C.2 1 VEKM 0.9020 7 C7 5.3266 10.2326 9.5111 C.3 1 VEKM 0.0610 8 C8 8.1083 5.6653 4.7244 C.3 1 VEKM 0.3691 9 C9 6.6830 3.8519 5.6281 C.3 1 VEKM 0.3691 10 N1 5.4411 7.9428 8.4725 N.2 1 VEKM -0.1150 11 N2 6.9558 5.2912 5.5505 N.3 1 VEKM -0.8382 12 O1 4.0763 8.3225 10.2781 O.2 1 VEKM -0.5700 13 H1 4.3177 6.3109 9.1722 H 1 VEKM 0.1500 14 H2 5.1651 4.7366 7.5133 H 1 VEKM 0.1500 15 H3 7.5641 7.9096 5.8743 H 1 VEKM 0.1500 16 H4 6.6636 9.3989 7.5641 H 1 VEKM 0.1500 17 H5 4.8191 10.7529 10.3293 H 1 VEKM 0.0000 18 H6 6.4030 10.2915 9.6895 H 1 VEKM 0.0000 19 H7 5.0551 10.7284 8.5760 H 1 VEKM 0.0000 20 H8 7.8944 6.5646 4.1370 H 1 VEKM 0.0000 21 H9 8.9930 5.8361 5.3474 H 1 VEKM 0.0000 22 H10 8.3594 4.8819 4.0008 H 1 VEKM 0.0000 23 H11 7.1271 3.4214 6.5322 H 1 VEKM 0.0000 24 H12 5.6055 3.6551 5.6188 H 1 VEKM 0.0000 25 H13 7.0966 3.3156 4.7670 H 1 VEKM 0.0000 @BOND 1 1 13 1 2 1 10 1 3 1 2 2 4 2 14 1 5 2 3 1 6 3 11 1 7 3 4 2 8 4 15 1 9 4 5 1 10 5 16 1 11 5 10 2 12 6 12 2 13 6 10 am 14 6 7 1 15 7 19 1 16 7 18 1 17 7 17 1 18 8 22 1 19 8 21 1 20 8 20 1 21 8 11 1 22 9 25 1 23 9 24 1 24 9 23 1 25 9 11 1 @SUBSTRUCTURE 1 VEKM 1 @COMMENT COMMENT 1-ACETYL-4-DIMETHYLAMINOPYRIDINIUM DIMESYLAMIDE (AT -90 DEG @MOLECULE VENYUI 24 27 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.7129 3.2790 6.9845 C.3 1 UNCH -0.0600 2 C2 5.2772 1.9647 6.4769 C.3 1 UNCH -0.0600 3 C3 4.1488 1.9646 7.4920 C.3 1 UNCH -0.0600 4 C4 5.5539 4.0798 7.9193 C.2 1 UNCH -0.0800 5 C5 5.5538 5.4243 7.9193 C.2 1 UNCH -0.3000 6 C6 6.6337 1.5643 6.9479 C.2 1 UNCH -0.0800 7 C7 7.4994 0.8921 6.1691 C.2 1 UNCH -0.3000 8 H1 4.0952 3.8482 6.2978 H 1 UNCH 0.1000 9 H2 5.0258 1.6801 5.4606 H 1 UNCH 0.1000 10 H3 3.1647 1.6800 7.1350 H 1 UNCH 0.1000 11 H4 4.9341 5.9880 7.2305 H 1 UNCH 0.1500 12 H5 7.2426 0.6103 5.1537 H 1 UNCH 0.1500 13 H6 8.4820 0.6103 6.5315 H 1 UNCH 0.1500 14 C6F 4.4743 1.5642 8.8906 C.2 1 UNCH -0.0800 15 C1F 6.3949 3.2791 8.8541 C.3 1 UNCH -0.0600 16 H4F 6.1736 5.9880 8.6082 H 1 UNCH 0.1500 17 C3F 6.9592 1.9647 8.3465 C.3 1 UNCH -0.0600 18 C2F 5.8308 1.9646 9.3616 C.3 1 UNCH -0.0600 19 C7F 3.6087 0.8919 9.6693 C.2 1 UNCH -0.3000 20 H1F 7.0127 3.8482 9.5407 H 1 UNCH 0.1000 21 H3F 7.9433 1.6801 8.7035 H 1 UNCH 0.1000 22 H2F 6.0821 1.6800 10.3779 H 1 UNCH 0.1000 23 H5F 3.8655 0.6100 10.6847 H 1 UNCH 0.1500 24 H6F 2.6261 0.6100 9.3070 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 8 1 5 2 3 1 6 2 6 1 7 2 9 1 8 3 10 1 9 3 14 1 10 4 5 2 11 4 15 1 12 5 11 1 13 5 16 1 14 6 7 2 15 6 17 1 16 7 12 1 17 7 13 1 18 14 18 1 19 14 19 2 20 15 17 1 21 15 18 1 22 15 20 1 23 17 18 1 24 17 21 1 25 18 22 1 26 19 23 1 27 19 24 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3,7,9-TRIMETHYLENE-TETRACYCLO(3.3.1.0-2,8-.0-4,6-)NONANE TR @MOLECULE VETWAS 24 25 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.6598 3.6820 0.0948 C.2 1 UNCH 0.1865 2 C2 3.7471 2.4466 1.5573 C.2 1 UNCH -0.0716 3 C3 2.6505 1.7793 1.0899 C.2 1 UNCH 0.3062 4 N1 3.7683 3.6483 0.9061 N.3 1 UNCH 0.0332 5 N2 1.9610 2.5656 0.1736 N.2 1 UNCH -0.5653 6 N3 4.7128 2.1183 2.5273 N.2 1 UNCH 0.9600 7 N4 2.2150 0.4452 1.3852 N.2 1 UNCH 0.9610 8 O1 4.4063 1.2584 3.3534 O.3 1 UNCH -0.5200 9 O2 5.7611 2.7705 2.4878 O.2 1 UNCH -0.5200 10 O3 1.0093 0.2889 1.6103 O.3 1 UNCH -0.5200 11 O4 3.0811 -0.4370 1.3543 O.2 1 UNCH -0.5200 12 H1 4.4549 4.3890 1.0068 H 1 UNCH 0.2700 13 C1B 2.3318 4.7960 -0.7236 C.2 1 UNCH 0.1865 14 N1B 1.2233 4.8297 -1.5349 N.3 1 UNCH 0.0332 15 N2B 3.0306 5.9124 -0.8024 N.2 1 UNCH -0.5653 16 C2B 1.2444 6.0314 -2.1861 C.2 1 UNCH -0.0716 17 H1B 0.5367 4.0890 -1.6356 H 1 UNCH 0.2700 18 C3B 2.3411 6.6987 -1.7187 C.2 1 UNCH 0.3062 19 N3B 0.2788 6.3597 -3.1561 N.2 1 UNCH 0.9600 20 N4B 2.7765 8.0328 -2.0140 N.2 1 UNCH 0.9610 21 O1B 0.5853 7.2196 -3.9822 O.3 1 UNCH -0.5200 22 O2B -0.7695 5.7076 -3.1166 O.2 1 UNCH -0.5200 23 O3B 3.9823 8.1891 -2.2391 O.3 1 UNCH -0.5200 24 O4B 1.9104 8.9150 -1.9831 O.2 1 UNCH -0.5200 @BOND 1 1 4 am 2 1 5 2 3 1 13 1 4 2 3 2 5 2 4 1 6 2 6 1 7 3 5 1 8 3 7 1 9 4 12 1 10 6 8 1 11 6 9 2 12 7 10 1 13 7 11 2 14 13 14 am 15 13 15 2 16 14 16 1 17 14 17 1 18 15 18 1 19 16 18 2 20 16 19 1 21 18 20 1 22 19 21 1 23 19 22 2 24 20 23 1 25 20 24 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4,4',5,5'-TETRANITRO-2,2'-BI-IMIDAZOLE DIHYDRATE @MOLECULE VEVDIJ 29 31 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -0.2197 2.9275 7.0232 CL 1 VEVD -0.2273 2 CL2 1.7192 1.5484 5.3414 CL 1 VEVD -0.2273 3 O1 -1.5632 -1.7791 8.9984 O.2 1 VEVD -0.7000 4 C1 0.6596 0.2947 7.6709 C.3 1 VEVD -0.1900 5 C2 0.0081 0.4409 9.0373 C.3 1 VEVD 0.0950 6 P1 -1.6397 -0.2830 8.8037 P 1 VEVD 0.8390 7 C3 -1.7852 0.0895 7.0357 C.3 1 VEVD 0.0950 8 C4 -0.3623 0.1392 6.5576 C.3 1 VEVD -0.1950 9 C5 0.5012 1.3776 6.6095 C.3 1 VEVD 0.4546 10 C6 1.8570 -0.6201 7.6615 C.3 1 VEVD 0.0950 11 C7 -2.8573 0.5711 9.7476 C.2 1 VEVD -0.1390 12 C8 -3.6773 -0.1525 10.6249 C.2 1 VEVD -0.1500 13 C9 -4.6522 0.4901 11.3889 C.2 1 VEVD -0.1500 14 C10 -4.8197 1.8683 11.2848 C.2 1 VEVD -0.1500 15 C11 -4.0131 2.6016 10.4178 C.2 1 VEVD -0.1500 16 C12 -3.0379 1.9566 9.6539 C.2 1 VEVD -0.1500 17 H1 -0.0487 1.4843 9.3558 H 1 VEVD 0.0000 18 H2 0.5419 -0.1110 9.8176 H 1 VEVD 0.0000 19 H3 -2.3433 -0.7082 6.5361 H 1 VEVD 0.0000 20 H4 -2.3102 1.0307 6.8567 H 1 VEVD 0.0000 21 H5 -0.1725 -0.5898 5.7784 H 1 VEVD 0.1000 22 H6 1.6359 -1.5448 8.2059 H 1 VEVD 0.0000 23 H7 2.1618 -0.9119 6.6517 H 1 VEVD 0.0000 24 H8 2.7063 -0.1309 8.1491 H 1 VEVD 0.0000 25 H9 -3.5533 -1.2317 10.7128 H 1 VEVD 0.1500 26 H10 -5.2794 -0.0864 12.0642 H 1 VEVD 0.1500 27 H11 -5.5787 2.3704 11.8792 H 1 VEVD 0.1500 28 H12 -4.1440 3.6780 10.3364 H 1 VEVD 0.1500 29 H13 -2.4229 2.5526 8.9858 H 1 VEVD 0.1500 @BOND 1 1 9 1 2 2 9 1 3 3 6 2 4 4 5 1 5 4 8 1 6 4 9 1 7 4 10 1 8 5 6 1 9 5 17 1 10 5 18 1 11 6 7 1 12 6 11 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 21 1 18 10 22 1 19 10 23 1 20 10 24 1 21 11 12 2 22 11 16 1 23 12 13 1 24 12 25 1 25 13 14 2 26 13 26 1 27 14 15 1 28 14 27 1 29 15 16 2 30 15 28 1 31 16 29 1 @SUBSTRUCTURE 1 VEVD 1 @COMMENT COMMENT 6,6-DICHLORO-5-METHYL-3-PHENYL-3-PHOSPHALAMBDA-5--BICYCLO(3 @MOLECULE VEWZOM 31 33 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.8913 3.8932 10.8662 C.2 1 VEWZ 0.0365 2 N1 7.2108 3.5204 11.9331 N.2 1 VEWZ -0.3381 3 N2 5.8661 3.6528 11.6577 N.2 1 VEWZ -0.3381 4 C2 5.7839 4.1021 10.4303 C.2 1 VEWZ 0.1115 5 C3 4.5971 4.4042 9.6792 C.2 1 VEWZ 0.7838 6 N3 3.4471 4.2037 10.3021 N.3 1 VEWZ -0.7939 7 C4 2.0941 4.4208 9.7721 C.3 1 VEWZ 0.4895 8 C5 1.7121 5.8745 10.0044 C.3 1 VEWZ 0.0000 9 C6 1.1428 3.4706 10.4851 C.3 1 VEWZ 0.0000 10 N4 4.7475 4.8562 8.4359 N.2 1 VEWZ -0.6534 11 C7 5.9942 5.0299 7.8803 C.2 1 VEWZ 0.3490 12 C8 6.1019 5.5073 6.5709 C.2 1 VEWZ -0.1500 13 C9 7.3618 5.6903 5.9888 C.2 1 VEWZ -0.1500 14 C10 8.5153 5.3972 6.7130 C.2 1 VEWZ 0.1900 15 F1 9.7116 5.5772 6.1434 F 1 VEWZ -0.1900 16 C11 8.4473 4.9212 8.0167 C.2 1 VEWZ -0.1500 17 C12 7.1864 4.7428 8.5860 C.2 1 VEWZ -0.0230 18 N5 7.0203 4.2702 9.8897 N.3 1 VEWZ 0.3262 19 H1 8.9692 3.9003 10.7766 H 1 VEWZ 0.1500 20 H2 3.5487 3.8617 11.2621 H 1 VEWZ 0.4500 21 H3 2.0882 4.1949 8.7004 H 1 VEWZ 0.0000 22 H4 1.7448 6.1273 11.0699 H 1 VEWZ 0.0000 23 H5 0.7026 6.0781 9.6334 H 1 VEWZ 0.0000 24 H6 2.4062 6.5454 9.4874 H 1 VEWZ 0.0000 25 H7 0.1207 3.5864 10.1109 H 1 VEWZ 0.0000 26 H8 1.1353 3.6510 11.5656 H 1 VEWZ 0.0000 27 H9 1.4490 2.4309 10.3279 H 1 VEWZ 0.0000 28 H10 3.9267 5.0801 7.8902 H 1 VEWZ 0.4500 29 H11 5.2188 5.7442 5.9823 H 1 VEWZ 0.1500 30 H12 7.4557 6.0614 4.9701 H 1 VEWZ 0.1500 31 H13 9.3755 4.7078 8.5386 H 1 VEWZ 0.1500 @BOND 1 1 19 1 2 1 18 am 3 1 2 2 4 2 3 1 5 3 4 2 6 4 18 am 7 4 5 1 8 5 10 2 9 5 6 am 10 6 20 1 11 6 7 1 12 7 21 1 13 7 9 1 14 7 8 1 15 8 24 1 16 8 23 1 17 8 22 1 18 9 27 1 19 9 26 1 20 9 25 1 21 10 28 1 22 10 11 1 23 11 17 1 24 11 12 2 25 12 29 1 26 12 13 1 27 13 30 1 28 13 14 2 29 14 16 1 30 14 15 1 31 16 31 1 32 16 17 2 33 17 18 1 @SUBSTRUCTURE 1 VEWZ 1 @COMMENT COMMENT 8-FLUORO-4-ISOPROPYLAMINO(1,2,4)TRIAZOLO(4,3-A)QUINOXALINE @MOLECULE VEXKOY 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 11.9739 2.4492 -1.2540 N.2 1 VEXK -0.5660 2 C1 10.9216 2.6872 -0.4271 C.2 1 VEXK 0.2560 3 C2 11.0596 2.8569 0.9453 C.2 1 VEXK 0.1400 4 C3 12.2889 2.7971 1.5867 C.2 1 VEXK -0.1500 5 C4 13.3786 2.5531 0.7489 C.2 1 VEXK -0.1500 6 C5 13.1757 2.3910 -0.6251 C.2 1 VEXK 0.3830 7 C6 14.3013 2.1397 -1.4854 C.1 1 VEXK 0.4841 8 N2 15.2372 1.9384 -2.1445 N.1 1 VEXK -0.5571 9 O1 9.8503 3.0801 1.5248 O.3 1 VEXK -0.2800 10 C7 9.5366 2.8146 -0.7077 C.2 1 VEXK 0.0000 11 C8 8.7305 2.7547 -1.8595 C.2 1 VEXK -0.1500 12 C9 7.3473 2.9383 -1.7242 C.2 1 VEXK -0.1500 13 C10 6.7720 3.1769 -0.4730 C.2 1 VEXK -0.1500 14 C11 7.5550 3.2404 0.6848 C.2 1 VEXK -0.1500 15 C12 8.9262 3.0543 0.5210 C.2 1 VEXK 0.1400 16 H1 12.3856 2.9307 2.6566 H 1 VEXK 0.1500 17 H2 14.3790 2.4908 1.1706 H 1 VEXK 0.1500 18 H3 9.1739 2.5695 -2.8340 H 1 VEXK 0.1500 19 H4 6.7138 2.8941 -2.6081 H 1 VEXK 0.1500 20 H5 5.6952 3.3159 -0.3966 H 1 VEXK 0.1500 21 H6 7.1227 3.4245 1.6610 H 1 VEXK 0.1500 @BOND 1 1 6 1 2 1 2 2 3 2 10 1 4 2 3 1 5 3 9 1 6 3 4 2 7 4 16 1 8 4 5 1 9 5 17 1 10 5 6 2 11 6 7 1 12 7 8 3 13 9 15 1 14 10 15 1 15 10 11 2 16 11 18 1 17 11 12 1 18 12 19 1 19 12 13 2 20 13 20 1 21 13 14 1 22 14 21 1 23 14 15 2 @SUBSTRUCTURE 1 VEXK 1 @COMMENT COMMENT 3-CYANO-4-AZADIBENZOFURAN @MOLECULE VEXMOA 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 7.6664 3.1350 4.2429 N.2 1 UNCH -0.5130 2 C1 8.0451 2.2151 5.0884 C.2 1 UNCH 0.2776 3 C2 7.0078 1.5247 5.9296 C.2 1 UNCH 0.3962 4 C3 7.1884 0.2202 6.3835 C.2 1 UNCH -0.1500 5 C4 6.1856 -0.3594 7.1579 C.2 1 UNCH -0.1500 6 C5 5.0406 0.3723 7.4505 C.2 1 UNCH -0.1500 7 C6 4.9412 1.6611 6.9540 C.2 1 UNCH 0.1600 8 N2 5.8948 2.2520 6.2048 N.2 1 UNCH -0.6200 9 C7 9.4619 1.7995 5.2753 C.2 1 UNCH 0.0862 10 C8 10.0866 2.0056 6.5097 C.2 1 UNCH -0.1500 11 C9 11.4029 1.5815 6.6931 C.2 1 UNCH -0.1500 12 C10 12.0879 0.9573 5.6484 C.2 1 UNCH -0.1500 13 C11 11.4628 0.7589 4.4156 C.2 1 UNCH -0.1500 14 C12 10.1471 1.1803 4.2254 C.2 1 UNCH -0.1500 15 O1 8.7401 3.7190 3.5612 O.3 1 UNCH -0.3370 16 H1 8.0758 -0.3522 6.1381 H 1 UNCH 0.1500 17 H2 6.2953 -1.3763 7.5244 H 1 UNCH 0.1500 18 H3 4.2411 -0.0525 8.0476 H 1 UNCH 0.1500 19 H4 4.0647 2.2722 7.1506 H 1 UNCH 0.1500 20 H5 9.5599 2.5039 7.3196 H 1 UNCH 0.1500 21 H6 11.8985 1.7444 7.6469 H 1 UNCH 0.1500 22 H7 13.1161 0.6336 5.7921 H 1 UNCH 0.1500 23 H8 12.0036 0.2835 3.6013 H 1 UNCH 0.1500 24 H9 9.6599 1.0376 3.2642 H 1 UNCH 0.1500 25 H10 8.2955 4.4161 3.0449 H 1 UNCH 0.4000 @BOND 1 1 2 2 2 1 15 1 3 2 3 1 4 2 9 1 5 3 4 2 6 3 8 1 7 4 5 1 8 4 16 1 9 5 6 2 10 5 17 1 11 6 7 1 12 6 18 1 13 7 8 2 14 7 19 1 15 9 10 2 16 9 14 1 17 10 11 1 18 10 20 1 19 11 12 2 20 11 21 1 21 12 13 1 22 12 22 1 23 13 14 2 24 13 23 1 25 14 24 1 26 15 25 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (E)-PHENYL 2-PYRIDYL KETONE OXIME @MOLECULE VEYBIK 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 10.1554 4.0578 2.7697 SI 1 UNCH 0.7558 2 SI2 12.5008 4.6607 4.6252 SI 1 UNCH 0.7558 3 O1 10.8904 4.6990 4.1406 O.3 1 UNCH -0.5948 4 O2 8.7178 3.3772 3.2562 O.3 1 UNCH -0.6974 5 O3 13.1557 6.1377 4.2235 O.3 1 UNCH -0.6974 6 C1 11.3537 2.7330 2.0737 C.3 1 UNCH -0.0805 7 C2 12.8443 3.1091 2.1809 C.3 1 UNCH 0.0000 8 C3 13.3423 3.2520 3.6321 C.3 1 UNCH -0.0805 9 C4 9.8859 5.3792 1.4802 C.3 1 UNCH -0.0805 10 C5 12.6602 4.3189 6.4489 C.3 1 UNCH -0.0805 11 H1 8.2151 3.8953 3.9045 H 1 UNCH 0.4000 12 H2 12.6525 6.9107 4.5249 H 1 UNCH 0.4000 13 H3 11.1742 1.7964 2.6144 H 1 UNCH 0.0000 14 H4 11.0939 2.5580 1.0238 H 1 UNCH 0.0000 15 H9 13.0392 4.0353 1.6245 H 1 UNCH 0.0000 16 H10 13.4319 2.3209 1.6939 H 1 UNCH 0.0000 17 H11 13.1732 2.3111 4.1687 H 1 UNCH 0.0000 18 H12 14.4221 3.4378 3.6323 H 1 UNCH 0.0000 19 H13 9.2358 6.1705 1.8653 H 1 UNCH 0.0000 20 H14 9.4167 4.9597 0.5854 H 1 UNCH 0.0000 21 H15 10.8354 5.8349 1.1838 H 1 UNCH 0.0000 22 H16 12.2051 3.3581 6.7073 H 1 UNCH 0.0000 23 H17 12.1633 5.0971 7.0360 H 1 UNCH 0.0000 24 H18 13.7116 4.2875 6.7497 H 1 UNCH 0.0000 @BOND 1 1 3 1 2 1 4 1 3 1 6 1 4 1 9 1 5 2 3 1 6 2 5 1 7 2 8 1 8 2 10 1 9 4 11 1 10 5 12 1 11 6 7 1 12 6 13 1 13 6 14 1 14 7 8 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,6-DIHYDROXY-2,6-DIMETHYL-2,6-DISILA-1-OXACYCLOHEXANE @MOLECULE VEYWAX 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 3.6818 1.1947 3.8865 CL 1 VEYW -0.2090 2 O1 1.4242 -1.6791 2.6722 O.3 1 VEYW -0.3370 3 O2 2.6002 -1.7720 7.0134 O.3 1 VEYW -0.3370 4 N1 2.1227 -0.4642 2.6279 N.2 1 VEYW -0.5130 5 N2 2.5329 -0.7032 6.1109 N.2 1 VEYW -0.5130 6 C1 2.7503 -0.2309 3.7401 C.2 1 VEYW 0.6590 7 C2 2.7552 -1.1513 4.9174 C.2 1 VEYW 0.3900 8 H1 0.9718 -1.6948 1.8057 H 1 VEYW 0.4000 9 H2 2.4133 -1.3396 7.8688 H 1 VEYW 0.4000 10 H3 2.9576 -2.2102 4.6874 H 1 VEYW 0.0600 @BOND 1 1 6 1 2 2 8 1 3 2 4 1 4 3 9 1 5 3 5 1 6 4 6 2 7 5 7 2 8 6 7 1 9 7 10 1 @SUBSTRUCTURE 1 VEYW 1 @COMMENT COMMENT AMPHI-CHLOROGLYOXIME MONOHYDRATE @MOLECULE VEZBUX 20 21 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 0.8143 1.1643 7.9447 CL 1 UNCH -0.2900 2 P1 -1.9695 1.6848 7.0697 P 1 UNCH 0.8390 3 O1 -2.0072 2.8503 9.4121 O.3 1 UNCH -0.3625 4 O2 -2.8863 1.8150 5.8794 O.2 1 UNCH -0.7000 5 C1 -1.8585 3.2109 8.0112 C.3 1 UNCH 0.2800 6 C2 -0.3047 1.2821 6.5803 C.3 1 UNCH 0.2900 7 C3 -2.5211 0.7525 8.4112 C.2 1 UNCH -0.1390 8 C4 -2.4599 1.5577 9.5462 C.2 1 UNCH 0.0825 9 C5 -2.8227 1.0592 10.7851 C.2 1 UNCH -0.1500 10 C6 -3.2691 -0.2618 10.8715 C.2 1 UNCH -0.1500 11 C7 -3.3446 -1.0642 9.7237 C.2 1 UNCH -0.1500 12 C8 -2.9683 -0.5562 8.4796 C.2 1 UNCH -0.1500 13 H1 -0.9072 3.7328 7.8803 H 1 UNCH 0.0000 14 H2 -2.6778 3.8907 7.7578 H 1 UNCH 0.0000 15 H3 -0.2912 0.3203 6.0602 H 1 UNCH 0.0000 16 H4 0.0831 2.0424 5.8967 H 1 UNCH 0.0000 17 H5 -2.7644 1.6837 11.6708 H 1 UNCH 0.1500 18 H6 -3.5631 -0.6700 11.8356 H 1 UNCH 0.1500 19 H7 -3.7006 -2.0888 9.8058 H 1 UNCH 0.1500 20 H8 -3.0309 -1.1712 7.5870 H 1 UNCH 0.1500 @BOND 1 1 6 1 2 2 4 2 3 2 5 1 4 2 6 1 5 2 7 1 6 3 5 1 7 3 8 1 8 5 13 1 9 5 14 1 10 6 15 1 11 6 16 1 12 7 8 2 13 7 12 1 14 8 9 1 15 9 10 2 16 9 17 1 17 10 11 1 18 10 18 1 19 11 12 2 20 11 19 1 21 12 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-OXO-3-CHLOROMETHYL-2,3-DIHYDRO-1,3-BENZOXAPHOSPHOLE @MOLECULE VICGAP 31 32 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 4.3725 3.7900 5.8399 N.3 1 UNCH -0.4391 2 C1 6.6381 3.6570 5.6891 C.2 1 UNCH 0.8410 3 C2 4.9473 2.9094 6.7231 C.2 1 UNCH 0.5500 4 O1 7.7718 3.7264 5.2363 O.2 1 UNCH -0.5700 5 C3 3.3471 4.7343 6.3164 C.3 1 UNCH 0.6491 6 C4 2.9096 6.7874 7.3932 C.3 1 UNCH 0.2800 7 C5 3.8028 7.9249 5.2851 C.3 1 UNCH 0.2800 8 O2 1.6202 6.4979 7.9641 O.3 1 UNCH -0.6800 9 O3 5.1192 7.6234 5.7368 O.3 1 UNCH -0.6800 10 H1 5.3535 3.7083 3.2457 H 1 UNCH 0.0000 11 H2 3.3357 1.8434 7.1705 H 1 UNCH 0.4000 12 H3 2.4528 4.1518 6.5722 H 1 UNCH 0.0000 13 H4 3.2967 7.6682 7.9134 H 1 UNCH 0.0000 14 H5 3.7979 7.8531 4.1926 H 1 UNCH 0.0000 15 H6 3.9990 4.0639 8.7703 H 1 UNCH 0.4000 16 H7 5.7330 8.1930 5.2393 H 1 UNCH 0.4000 17 N2 5.5268 4.3599 5.2125 N.3 1 UNCH -0.3401 18 N3 6.2397 2.8095 6.7022 N.2 1 UNCH -0.6610 19 C6 5.4584 4.6463 3.8002 C.3 1 UNCH 0.3001 20 N4 4.1600 2.2492 7.6051 N.3 1 UNCH -0.8500 21 C7 3.7924 5.5620 7.5336 C.3 1 UNCH 0.2800 22 C8 2.7724 6.9614 5.8838 C.3 1 UNCH 0.2800 23 O4 3.5445 4.9313 8.8003 O.3 1 UNCH -0.6800 24 O5 2.9474 5.6539 5.2841 O.3 1 UNCH -0.5600 25 H8 4.6229 5.3088 3.5734 H 1 UNCH 0.0000 26 H9 6.3875 5.1310 3.4847 H 1 UNCH 0.0000 27 H10 4.6947 1.5179 8.0719 H 1 UNCH 0.4000 28 H11 4.8517 5.8320 7.4834 H 1 UNCH 0.0000 29 H12 1.7680 7.3009 5.6074 H 1 UNCH 0.0000 30 H13 3.5746 8.9539 5.5795 H 1 UNCH 0.0000 31 H14 1.8216 6.0324 8.8040 H 1 UNCH 0.4000 @BOND 1 1 3 am 2 1 5 1 3 1 17 1 4 2 4 2 5 2 17 am 6 2 18 am 7 3 18 2 8 3 20 am 9 5 12 1 10 5 21 1 11 5 24 1 12 6 8 1 13 6 13 1 14 6 21 1 15 6 22 1 16 7 9 1 17 7 14 1 18 7 22 1 19 7 30 1 20 8 31 1 21 9 16 1 22 10 19 1 23 11 20 1 24 15 23 1 25 17 19 1 26 19 25 1 27 19 26 1 28 20 27 1 29 21 23 1 30 21 28 1 31 22 24 1 32 22 29 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-AMINO-2-METHYL-1-(BETA-D-RIBOFURANOSYL)-1,2,4-TRIAZOLIN-3 @MOLECULE VICGET 35 37 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 3.0787 8.7638 6.3636 N.2 1 VICG -0.6200 2 C1 2.1193 8.7039 5.4304 C.2 1 VICG 0.7200 3 N2 2.1202 7.9459 4.3233 N.2 1 VICG -0.5670 4 C2 3.2438 7.2218 4.1967 C.2 1 VICG 0.1054 5 C3 4.3157 7.1792 5.0709 C.2 1 VICG 0.2272 6 C4 4.1865 7.9871 6.1899 C.2 1 VICG 0.3740 7 N3 5.2878 6.3237 4.6061 N.2 1 VICG -0.5653 8 C5 4.8088 5.8466 3.4743 C.2 1 VICG 0.0365 9 N4 3.5757 6.3636 3.1823 N.3 1 VICG 0.0476 10 N5 1.0002 9.4795 5.6516 N.3 1 VICG -0.9000 11 S1 5.4380 8.0692 7.4644 S.2 1 VICG 0.4980 12 O1 4.9950 7.1112 8.5300 O.2 1 VICG -0.5000 13 N6 5.1004 9.6432 7.9276 N.3 1 VICG -0.7820 14 C6 2.7401 6.0909 2.0255 C.3 1 VICG 0.5356 15 C7 1.6288 5.0861 2.2926 C.3 1 VICG 0.0000 16 C8 2.2277 3.7848 1.8199 C.3 1 VICG 0.2800 17 C9 3.1846 4.2019 0.7025 C.3 1 VICG 0.2800 18 C10 2.5648 4.1134 -0.6946 C.3 1 VICG 0.2800 19 O2 2.9782 3.2089 2.8911 O.3 1 VICG -0.6800 20 O3 3.5525 5.5804 0.9496 O.3 1 VICG -0.5600 21 O4 1.4410 4.9817 -0.8196 O.3 1 VICG -0.6800 22 H1 5.3074 5.1286 2.8345 H 1 VICG 0.1500 23 H2 0.2033 9.0962 5.1629 H 1 VICG 0.4000 24 H3 0.8882 9.6594 6.6399 H 1 VICG 0.4000 25 H4 4.9816 9.7328 8.9340 H 1 VICG 0.3600 26 H5 4.2252 9.9997 7.5360 H 1 VICG 0.3600 27 H6 2.3320 7.0552 1.7017 H 1 VICG 0.0000 28 H7 0.7620 5.3367 1.6709 H 1 VICG 0.0000 29 H8 1.3022 5.0683 3.3372 H 1 VICG 0.0000 30 H9 1.4854 3.0468 1.5022 H 1 VICG 0.0000 31 H10 4.1038 3.6058 0.7238 H 1 VICG 0.0000 32 H12 3.2938 4.4071 -1.4574 H 1 VICG 0.0000 33 H13 2.3500 2.9056 3.5715 H 1 VICG 0.4000 34 H14 1.8062 5.8851 -0.8685 H 1 VICG 0.4000 35 H11 2.2352 3.0923 -0.9088 H 1 VICG 0.0000 @BOND 1 1 6 2 2 1 2 am 3 2 10 am 4 2 3 2 5 3 4 1 6 4 9 1 7 4 5 2 8 5 7 1 9 5 6 1 10 6 11 1 11 7 8 2 12 8 22 1 13 8 9 am 14 9 14 1 15 10 24 1 16 10 23 1 17 11 13 1 18 11 12 2 19 13 26 1 20 13 25 1 21 14 27 1 22 14 20 1 23 14 15 1 24 15 29 1 25 15 28 1 26 15 16 1 27 16 30 1 28 16 19 1 29 16 17 1 30 17 31 1 31 17 20 1 32 17 18 1 33 18 35 1 34 18 32 1 35 18 21 1 36 19 33 1 37 21 34 1 @SUBSTRUCTURE 1 VICG 1 @COMMENT COMMENT (S)-2-AMINO-9-(2-DEOXY-ALPHA-D-ERYTHRO-PENTOFURANOSYL)PURIN @MOLECULE VICKIB 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 2.4350 2.8580 2.4039 CL 1 VICK -0.2090 2 S1 5.1559 2.3110 1.6325 S.1 1 VICK 0.1810 3 O1 4.9748 3.4877 0.7374 O.2 1 VICK -0.5000 4 O2 1.9139 -0.3173 2.5741 O.2 1 VICK -0.5700 5 C1 3.8557 1.9073 2.5473 C.2 1 VICK 0.4670 6 C2 3.8848 0.7666 3.5376 C.3 1 VICK 0.1220 7 C3 2.6561 -0.1379 3.5264 C.2 1 VICK 0.4480 8 C4 2.5372 -0.8506 4.8584 C.3 1 VICK 0.0610 9 C5 3.8430 -0.3354 5.5092 C.3 1 VICK 0.0000 10 C6 5.0187 -1.0080 4.7666 C.3 1 VICK 0.0000 11 C7 5.0354 -0.2778 3.4063 C.3 1 VICK 0.0000 12 C8 3.9331 1.1486 5.0516 C.3 1 VICK 0.0000 13 C9 2.7640 2.0031 5.5832 C.3 1 VICK 0.0000 14 C10 5.2293 1.8567 5.4936 C.3 1 VICK 0.0000 15 H1 2.5320 -1.9349 4.7254 H 1 VICK 0.0000 16 H2 1.6426 -0.5212 5.3908 H 1 VICK 0.0000 17 H3 3.8721 -0.4957 6.5898 H 1 VICK 0.0000 18 H4 4.8774 -2.0872 4.6455 H 1 VICK 0.0000 19 H5 5.9642 -0.8598 5.2989 H 1 VICK 0.0000 20 H6 4.8609 -0.9823 2.5837 H 1 VICK 0.0000 21 H7 6.0204 0.1710 3.2444 H 1 VICK 0.0000 22 H8 1.7852 1.7035 5.1989 H 1 VICK 0.0000 23 H9 2.7170 1.9436 6.6768 H 1 VICK 0.0000 24 H10 2.8966 3.0589 5.3223 H 1 VICK 0.0000 25 H11 6.1473 1.3670 5.1616 H 1 VICK 0.0000 26 H12 5.2628 2.8798 5.1019 H 1 VICK 0.0000 27 H13 5.2767 1.9171 6.5870 H 1 VICK 0.0000 @BOND 1 1 5 1 2 2 3 2 3 2 5 2 4 4 7 2 5 5 6 1 6 6 7 1 7 6 11 1 8 6 12 1 9 7 8 1 10 8 9 1 11 8 15 1 12 8 16 1 13 9 10 1 14 9 12 1 15 9 17 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 11 21 1 21 12 13 1 22 12 14 1 23 13 22 1 24 13 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 14 27 1 @SUBSTRUCTURE 1 VICK 1 @COMMENT COMMENT 10-CHLORO-10-SULFINYLCAMPHOR (ABSOLUTE CONFIGURATION) @MOLECULE VICPOM 26 28 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.7338 6.6848 2.1236 O.3 1 VICP -0.2800 2 N1 -1.8185 3.5593 2.0505 N.2 1 VICP -0.6200 3 N2 -1.3184 1.7352 0.6175 N.2 1 VICP -0.1250 4 N3 -0.2145 4.4652 3.5790 N.3 1 VICP -0.8691 5 N4 1.5991 2.2490 2.4155 N.3 1 VICP 0.0332 6 N5 0.9472 0.8321 0.8257 N.2 1 VICP -0.5653 7 C1 -2.1341 2.6603 1.0973 C.2 1 VICP 0.5210 8 C2 -0.0604 1.6892 1.1395 C.2 1 VICP 0.5342 9 C3 0.3035 2.5944 2.1176 C.2 1 VICP -0.1516 10 C4 -0.5727 3.5655 2.5889 C.2 1 VICP 0.4100 11 C5 1.9406 1.1904 1.6127 C.2 1 VICP 0.0365 12 C6 -0.9549 5.7318 3.5988 C.3 1 VICP 0.5491 13 C7 -0.5774 6.6863 2.5142 C.2 1 VICP -0.0400 14 C8 -1.2839 7.6205 1.7857 C.2 1 VICP -0.1500 15 C9 -0.3544 8.2279 0.9074 C.2 1 VICP -0.1500 16 C10 0.8578 7.6276 1.1538 C.2 1 VICP -0.0100 17 H1 -1.5937 1.0743 -0.0992 H 1 VICP 0.4570 18 H2 0.7822 4.6565 3.6091 H 1 VICP 0.4000 19 H3 2.1946 2.6847 3.1097 H 1 VICP 0.2700 20 H4 -3.1401 2.6969 0.6913 H 1 VICP 0.1500 21 H5 2.9214 0.7286 1.6532 H 1 VICP 0.1500 22 H6 -2.0380 5.5575 3.5999 H 1 VICP 0.0000 23 H7 -0.7338 6.2199 4.5560 H 1 VICP 0.0000 24 H8 -2.3374 7.8456 1.8838 H 1 VICP 0.1500 25 H9 -0.5407 9.0159 0.1902 H 1 VICP 0.1500 26 H10 1.8519 7.7577 0.7478 H 1 VICP 0.1500 @BOND 1 1 16 1 2 1 13 1 3 2 10 2 4 2 7 am 5 3 17 1 6 3 8 1 7 3 7 2 8 4 18 1 9 4 12 1 10 4 10 am 11 5 19 1 12 5 11 am 13 5 9 1 14 6 11 2 15 6 8 1 16 7 20 1 17 8 9 2 18 9 10 1 19 11 21 1 20 12 23 1 21 12 22 1 22 12 13 1 23 13 14 2 24 14 24 1 25 14 15 1 26 15 25 1 27 15 16 2 28 16 26 1 @SUBSTRUCTURE 1 VICP 1 @COMMENT COMMENT 6-FURFURYLPURINE PICRATE KINETIN PICRATE @MOLECULE VIDKUO 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -0.5054 0.0930 10.0847 N.3 1 CHGB -0.5880 2 N2 -0.7340 1.4471 10.5769 N.2 1 CHGB -0.2650 3 C1 -1.7161 1.9323 9.8798 C.2 1 CHGB 0.3280 4 C2 -2.3130 1.0153 8.8555 C.3 1 CHGB 0.0610 5 C3 -1.2675 -0.0981 8.7939 C.3 1 CHGB 0.5030 6 C4 -2.2665 3.3027 10.0985 C.3 1 CHGB 0.0610 7 C5 -1.8813 -1.4930 8.7842 C.3 1 CHGB 0.0000 8 C6 -0.2906 0.0930 7.6322 C.3 1 CHGB 0.0000 9 H1 0.5118 -0.0537 9.9697 H 1 CHGB 0.4500 10 H2 -0.8013 -0.5717 10.8199 H 1 CHGB 0.4500 11 H3 -3.2838 0.6702 9.2258 H 1 CHGB 0.0000 12 H4 -2.4528 1.5329 7.9026 H 1 CHGB 0.0000 13 H5 -3.3048 3.2257 10.4313 H 1 CHGB 0.0000 14 H6 -2.2307 3.8619 9.1600 H 1 CHGB 0.0000 15 H7 -1.6834 3.8328 10.8558 H 1 CHGB 0.0000 16 H8 -2.4698 -1.6519 7.8740 H 1 CHGB 0.0000 17 H9 -2.5476 -1.6456 9.6409 H 1 CHGB 0.0000 18 H10 -1.1076 -2.2680 8.8234 H 1 CHGB 0.0000 19 H11 -0.8088 0.0027 6.6711 H 1 CHGB 0.0000 20 H12 0.5047 -0.6607 7.6535 H 1 CHGB 0.0000 21 H13 0.1853 1.0798 7.6614 H 1 CHGB 0.0000 @BOND 1 1 2 1 2 1 5 1 3 1 9 1 4 1 10 1 5 2 3 2 6 3 4 1 7 3 6 1 8 4 5 1 9 4 11 1 10 4 12 1 11 5 7 1 12 5 8 1 13 6 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT 4,5-DIHYDRO-3,5,5-TRIMETHYLPYRAZOLIUM CHLORIDE @MOLECULE VIFFEV 25 28 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.6391 9.1295 0.9915 S.3 1 VIFF -0.1090 2 N5 1.2628 7.3958 0.8794 N.3 1 VIFF -0.0544 3 C7 3.4086 7.9414 0.7464 C.2 1 VIFF 0.0820 4 C8 3.2769 6.5996 0.2742 C.2 1 VIFF -0.0130 5 C9 4.1697 5.6315 -0.2200 C.2 1 VIFF -0.1500 6 C10 3.6691 4.3821 -0.6010 C.2 1 VIFF -0.1500 7 C11 2.3088 4.0984 -0.4939 C.2 1 VIFF -0.1500 8 C12 1.4074 5.0500 -0.0044 C.2 1 VIFF -0.1500 9 C13 1.9176 6.2978 0.3745 C.2 1 VIFF -0.1516 10 C14 2.1773 8.3960 1.1046 C.2 1 VIFF -0.0510 11 C15 2.1618 9.7343 1.5985 C.2 1 VIFF -0.0130 12 C16 1.1008 10.5464 2.0615 C.2 1 VIFF -0.1500 13 C17 1.3584 11.8484 2.4996 C.2 1 VIFF -0.1500 14 C18 2.6523 12.3517 2.4834 C.2 1 VIFF -0.1500 15 C19 3.7160 11.5671 2.0300 C.2 1 VIFF -0.1500 16 C20 3.4609 10.2528 1.5871 C.2 1 VIFF 0.0400 17 H1 0.2735 7.4879 1.0669 H 1 VIFF 0.2700 18 H2 5.2302 5.8490 -0.3049 H 1 VIFF 0.1500 19 H3 4.3501 3.6262 -0.9844 H 1 VIFF 0.1500 20 H4 1.9403 3.1204 -0.7958 H 1 VIFF 0.1500 21 H5 0.3496 4.8210 0.0758 H 1 VIFF 0.1500 22 H6 0.0839 10.1645 2.0792 H 1 VIFF 0.1500 23 H7 0.5397 12.4697 2.8549 H 1 VIFF 0.1500 24 H8 2.8432 13.3660 2.8262 H 1 VIFF 0.1500 25 H9 4.7266 11.9662 2.0196 H 1 VIFF 0.1500 @BOND 1 1 16 1 2 1 3 1 3 2 17 1 4 2 10 1 5 2 9 1 6 3 10 2 7 3 4 1 8 4 9 2 9 4 5 1 10 5 18 1 11 5 6 2 12 6 19 1 13 6 7 1 14 7 20 1 15 7 8 2 16 8 21 1 17 8 9 1 18 10 11 1 19 11 16 1 20 11 12 2 21 12 22 1 22 12 13 1 23 13 23 1 24 13 14 2 25 14 24 1 26 14 15 1 27 15 25 1 28 15 16 2 @SUBSTRUCTURE 1 VIFF 1 @COMMENT COMMENT 10H-(1)BENZOTHIENO(3,2-B)INDOLE TETRACYANOETHYLENE @MOLECULE VIGPEG 33 34 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 9.1481 0.7814 6.1946 N.2 1 UNCH -0.7068 2 N2 9.3174 1.4310 7.3769 N.3 1 UNCH 0.3140 3 C1 8.1733 2.0813 7.7883 C.2 1 UNCH -0.3016 4 C2 5.8668 2.2148 6.6606 C.2 1 UNCH 0.7160 5 N3 5.3317 1.7166 5.4955 N.3 1 UNCH -0.4900 6 C3 6.0429 0.9336 4.6115 C.2 1 UNCH 0.4500 7 N4 7.2764 0.5588 4.7249 N.2 1 UNCH -0.5750 8 C4 7.8848 1.0369 5.8841 C.2 1 UNCH 0.4138 9 C5 7.2308 1.8282 6.8224 C.2 1 UNCH -0.0860 10 C6 10.6286 1.3902 8.0762 C.3 1 UNCH 0.2556 11 C7 10.3755 0.9486 9.5411 C.3 1 UNCH 0.0000 12 C8 11.5326 0.2925 7.4499 C.3 1 UNCH 0.0000 13 C9 11.3293 2.8120 8.0111 C.3 1 UNCH 0.2800 14 C10 11.3661 3.3989 6.5887 C.3 1 UNCH 0.0000 15 C11 12.7735 2.8035 8.5498 C.3 1 UNCH 0.0000 16 O1 5.2265 2.8993 7.4490 O.2 1 UNCH -0.5700 17 O2 10.6044 3.7668 8.8118 O.3 1 UNCH -0.6800 18 H1 8.1359 2.6664 8.6964 H 1 UNCH 0.1500 19 H2 4.3671 1.9523 5.3167 H 1 UNCH 0.3700 20 H3 5.4463 0.6250 3.7376 H 1 UNCH 0.0600 21 H4 9.7784 1.6757 10.1011 H 1 UNCH 0.0000 22 H5 9.8315 -0.0036 9.5736 H 1 UNCH 0.0000 23 H6 11.3131 0.8048 10.0878 H 1 UNCH 0.0000 24 H7 12.4583 0.1564 8.0192 H 1 UNCH 0.0000 25 H8 11.8092 0.5255 6.4164 H 1 UNCH 0.0000 26 H9 11.0262 -0.6809 7.4413 H 1 UNCH 0.0000 27 H10 10.3597 3.5850 6.1997 H 1 UNCH 0.0000 28 H11 11.8622 4.3773 6.5894 H 1 UNCH 0.0000 29 H12 11.9010 2.7518 5.8878 H 1 UNCH 0.0000 30 H13 13.4477 2.2158 7.9196 H 1 UNCH 0.0000 31 H14 12.8207 2.4153 9.5720 H 1 UNCH 0.0000 32 H15 13.1707 3.8248 8.6007 H 1 UNCH 0.0000 33 H16 10.8828 3.6801 9.7398 H 1 UNCH 0.4000 @BOND 1 1 2 1 2 1 8 2 3 2 3 1 4 2 10 1 5 3 9 2 6 3 18 1 7 4 5 am 8 4 9 1 9 4 16 2 10 5 6 am 11 5 19 1 12 6 7 2 13 6 20 1 14 7 8 am 15 8 9 1 16 10 11 1 17 10 12 1 18 10 13 1 19 11 21 1 20 11 22 1 21 11 23 1 22 12 24 1 23 12 25 1 24 12 26 1 25 13 14 1 26 13 15 1 27 13 17 1 28 14 27 1 29 14 28 1 30 14 29 1 31 15 30 1 32 15 31 1 33 15 32 1 34 17 33 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-(3'-HYDROXY-2',3'-DIMETHYLBUTAN-2'-YL)PYRAZOLO(3,4-D)PYRI @MOLECULE VIGTUA 22 26 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.2487 8.4379 0.5263 N.2 1 VIGT -0.6200 2 N2 2.3601 7.1922 -0.9922 N.2 1 VIGT -0.6200 3 C1 1.5649 8.8905 -2.7954 C.3 1 VIGT -0.0680 4 C2 0.1326 9.3274 -3.1029 C.3 1 VIGT -0.1000 5 C3 -0.0101 9.8196 -1.6627 C.3 1 VIGT -0.0680 6 C4 0.5632 8.7840 -0.7273 C.2 1 VIGT 0.2780 7 C5 1.0122 7.4430 1.0292 C.2 1 VIGT 0.3100 8 C6 0.7716 7.0044 2.3241 C.2 1 VIGT -0.1500 9 C7 1.5263 5.9806 2.8994 C.2 1 VIGT -0.1500 10 C8 2.5434 5.3805 2.1679 C.2 1 VIGT -0.1500 11 C9 2.8019 5.8066 0.8640 C.2 1 VIGT -0.1500 12 C10 2.0634 6.8229 0.2732 C.2 1 VIGT 0.3100 13 C11 1.5897 8.1785 -1.4655 C.2 1 VIGT 0.2780 14 C12 1.0979 10.3306 -2.5838 C.3 1 VIGT -0.1000 15 H1 2.2480 8.6461 -3.5931 H 1 VIGT 0.1000 16 H2 -0.3191 9.6709 -4.0128 H 1 VIGT 0.1000 17 H3 -0.8292 10.4615 -1.3801 H 1 VIGT 0.1000 18 H4 -0.0241 7.4726 2.8988 H 1 VIGT 0.1500 19 H5 1.3167 5.6563 3.9158 H 1 VIGT 0.1500 20 H6 3.1371 4.5823 2.6066 H 1 VIGT 0.1500 21 H7 3.5987 5.3352 0.2934 H 1 VIGT 0.1500 22 H8 1.1391 11.1865 -3.2285 H 1 VIGT 0.1000 @BOND 1 1 7 1 2 1 6 2 3 2 13 2 4 2 12 1 5 3 15 1 6 3 14 1 7 3 13 1 8 3 4 1 9 4 16 1 10 4 14 1 11 4 5 1 12 5 17 1 13 5 14 1 14 5 6 1 15 6 13 1 16 7 12 2 17 7 8 1 18 8 18 1 19 8 9 2 20 9 19 1 21 9 10 1 22 10 20 1 23 10 11 2 24 11 21 1 25 11 12 1 26 14 22 1 @SUBSTRUCTURE 1 VIGT 1 @COMMENT COMMENT 1,2,3-METHYLIDYNE-2,3-DIHYDRO-1H-CYCLOPENTA(B)QUINOXALINE @MOLECULE VIHHID 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.3600 1.2171 3.5783 S.3 1 VIHH -0.2820 2 S2 3.1491 3.9334 3.5783 S.1 1 VIHH 0.1810 3 O1 4.5462 4.4516 3.5783 O.2 1 VIHH -0.5000 4 N1 1.9906 0.1231 3.5783 N.2 1 VIHH -0.6960 5 C1 3.0113 2.3060 3.5783 C.2 1 VIHH 0.3990 6 C2 1.6898 1.5743 3.5783 C.3 1 VIHH 0.3070 7 C3 3.2585 -0.1341 3.5783 C.2 1 VIHH 0.5048 8 C4 3.7798 -1.5295 3.5783 C.2 1 VIHH 0.0862 9 C5 2.8510 -2.5827 3.5783 C.2 1 VIHH -0.1500 10 C6 3.2793 -3.9124 3.5783 C.2 1 VIHH -0.1500 11 C7 4.6405 -4.2050 3.5783 C.2 1 VIHH -0.1500 12 C8 5.5734 -3.1703 3.5783 C.2 1 VIHH -0.1500 13 C9 5.1479 -1.8379 3.5783 C.2 1 VIHH -0.1500 14 C10 0.8773 1.8707 2.3163 C.3 1 VIHH 0.0000 15 H1 1.4679 1.6797 1.4125 H 1 VIHH 0.0000 16 H2 -0.0151 1.2365 2.2638 H 1 VIHH 0.0000 17 H3 0.5483 2.9148 2.2812 H 1 VIHH 0.0000 18 H4 1.7821 -2.3767 3.5783 H 1 VIHH 0.1500 19 H5 2.5488 -4.7178 3.5783 H 1 VIHH 0.1500 20 H6 4.9750 -5.2397 3.5783 H 1 VIHH 0.1500 21 H7 6.6367 -3.3993 3.5783 H 1 VIHH 0.1500 22 H8 5.9101 -1.0637 3.5783 H 1 VIHH 0.1500 23 C10G 0.8773 1.8707 4.8403 C.3 1 VIHH 0.0000 24 H1G 1.4679 1.6797 5.7441 H 1 VIHH 0.0000 25 H2G -0.0151 1.2365 4.8928 H 1 VIHH 0.0000 26 H3G 0.5483 2.9148 4.8753 H 1 VIHH 0.0000 @BOND 1 1 5 1 2 1 7 1 3 2 3 2 4 2 5 2 5 4 6 1 6 4 7 2 7 5 6 1 8 6 14 1 9 6 23 1 10 7 8 1 11 8 9 2 12 8 13 1 13 9 10 1 14 9 18 1 15 10 11 2 16 10 19 1 17 11 12 1 18 11 20 1 19 12 13 2 20 12 21 1 21 13 22 1 22 14 15 1 23 14 16 1 24 14 17 1 25 23 24 1 26 23 25 1 27 23 26 1 @SUBSTRUCTURE 1 VIHH 1 @COMMENT COMMENT 4,4-DIMETHYL-2-PHENYL-1,3-THIAZOLE-5(4H)-THIONOXIDE (AT -60 @MOLECULE VIKVIU 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.8627 0.4527 7.4499 C.3 1 VIKV 0.1650 2 C2 1.8140 -0.5546 8.5934 C.3 1 VIKV -0.1950 3 C3 3.0914 -0.3798 7.8039 C.3 1 VIKV -0.1950 4 C4 1.0022 -1.8034 8.5255 C.3 1 VIKV 0.0950 5 C5 3.6187 -1.4271 6.8823 C.3 1 VIKV 0.0950 6 C6 1.1392 0.3075 6.1841 C.2 1 VIKV 0.7200 7 N1 1.8979 1.8757 7.8082 N.2 1 VIKV 0.8750 8 O1 1.6436 0.4304 5.0791 O.2 1 VIKV -0.5700 9 O2 -0.1686 -0.0040 6.3183 O.3 1 VIKV -0.6500 10 O3 0.9444 2.3102 8.4662 O.3 1 VIKV -0.5200 11 O4 2.8858 2.5261 7.4455 O.2 1 VIKV -0.5200 12 H1 1.8077 -0.1612 9.6069 H 1 VIKV 0.1000 13 H2 3.9132 0.1203 8.3102 H 1 VIKV 0.1000 14 H3 0.9385 -2.2248 7.5186 H 1 VIKV 0.0000 15 H4 1.4352 -2.5649 9.1819 H 1 VIKV 0.0000 16 H5 -0.0175 -1.6034 8.8701 H 1 VIKV 0.0000 17 H6 2.8383 -1.9220 6.2978 H 1 VIKV 0.0000 18 H7 4.3281 -0.9792 6.1789 H 1 VIKV 0.0000 19 H8 4.1503 -2.1940 7.4544 H 1 VIKV 0.0000 20 H9 -0.5072 -0.0537 5.3989 H 1 VIKV 0.5000 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 4 1 7 2 12 1 8 3 5 1 9 3 13 1 10 4 14 1 11 4 15 1 12 4 16 1 13 5 17 1 14 5 18 1 15 5 19 1 16 6 8 2 17 6 9 1 18 7 10 1 19 7 11 2 20 9 20 1 @SUBSTRUCTURE 1 VIKV 1 @COMMENT COMMENT CIS,CIS-2,3-DIMETHYL-1-NITROCYCLOPROPANECARBOXYLIC ACID (FO @MOLECULE VIKYAP 26 30 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7024 4.4360 3.4520 C.3 1 VIKY 0.4702 2 C2 1.2272 3.4406 2.4079 C.3 1 VIKY 0.0000 3 C3 0.0853 2.8136 1.5173 C.3 1 VIKY 0.0530 4 C4 -1.3454 3.3513 1.9149 C.2 1 VIKY 0.4560 5 C5 -1.4654 2.9479 3.3708 C.3 1 VIKY 0.0610 6 C6 -0.3022 3.5737 4.2441 C.3 1 VIKY 0.0000 7 C7 0.5549 2.3078 4.5528 C.3 1 VIKY 0.0000 8 C8 1.2980 2.1106 3.2074 C.3 1 VIKY 0.0000 9 C9 0.2115 1.4940 2.3183 C.3 1 VIKY 0.0000 10 C10 -1.0288 1.4550 3.2596 C.3 1 VIKY 0.0000 11 C11 -0.4267 1.1542 4.6143 C.3 1 VIKY 0.0000 12 BR1 2.1699 5.0917 4.5720 BR 1 VIKY -0.2300 13 N1 0.1024 5.6952 2.8762 N.2 1 VIKY 0.7998 14 O1 0.5507 6.0912 1.7916 O.3 1 VIKY -0.5200 15 O2 -0.7890 6.2519 3.5315 O.2 1 VIKY -0.5200 16 O3 -2.1817 3.9664 1.2816 O.2 1 VIKY -0.5700 17 H1 2.1301 3.7086 1.8513 H 1 VIKY 0.0000 18 H2 0.2933 2.7422 0.4487 H 1 VIKY 0.0000 19 H3 -2.4609 3.0879 3.7950 H 1 VIKY 0.0000 20 H4 -0.6977 4.0344 5.1551 H 1 VIKY 0.0000 21 H5 1.2186 2.3969 5.4153 H 1 VIKY 0.0000 22 H6 2.2544 1.5846 3.2313 H 1 VIKY 0.0000 23 H7 0.4746 0.5847 1.7758 H 1 VIKY 0.0000 24 H8 -1.8149 0.7797 2.9138 H 1 VIKY 0.0000 25 H9 -1.1433 1.2419 5.4360 H 1 VIKY 0.0000 26 H10 0.0726 0.1807 4.6460 H 1 VIKY 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 8 1 7 2 17 1 8 3 4 1 9 3 9 1 10 3 18 1 11 4 5 1 12 4 16 2 13 5 6 1 14 5 10 1 15 5 19 1 16 6 7 1 17 6 20 1 18 7 8 1 19 7 11 1 20 7 21 1 21 8 9 1 22 8 22 1 23 9 10 1 24 9 23 1 25 10 11 1 26 10 24 1 27 11 25 1 28 11 26 1 29 13 14 1 30 13 15 2 @SUBSTRUCTURE 1 VIKY 1 @COMMENT COMMENT 11-BROMO-11-NITROPENTACYCLO(5.4.0.0-2,6-.0-3,10-.0-5,9-)UND @MOLECULE VIMHII 5 4 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -1.3049 0.9545 8.7165 CL 1 VIMH 1.3000 2 O1 -0.4556 1.7327 7.8358 O.3 1 VIMH -0.5750 3 O2 -0.4937 0.3326 9.7450 O.3 1 VIMH -0.5750 4 O3 -1.9841 -0.0721 7.9501 O.3 1 VIMH -0.5750 5 O4 -2.2861 1.8246 9.3350 O.3 1 VIMH -0.5750 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @SUBSTRUCTURE 1 VIMH 1 @COMMENT COMMENT PROPY-1,3-DIAMMONIUM PERCHLORATE @MOLECULE VIPXAT 24 25 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.1157 7.6373 2.1786 N.2 1 VIPX -0.6510 2 C1 2.8702 8.5072 1.6134 C.2 1 VIPX 0.5856 3 O1 2.5428 9.7990 1.6718 O.3 1 VIPX -0.6000 4 C2 4.1036 8.2467 0.8777 C.2 1 VIPX -0.1238 5 C3 4.8968 9.3475 0.2627 C.3 1 VIPX 0.1382 6 C4 4.4072 6.9426 0.8355 C.2 1 VIPX 0.1910 7 N2 3.6084 5.9746 1.4392 N.3 1 VIPX -0.5764 8 C5 4.0132 4.6059 1.3414 C.2 1 VIPX 0.9366 9 O2 5.0300 4.2931 0.7459 O.2 1 VIPX -0.5700 10 C6 3.1198 3.6379 2.0037 C.2 1 VIPX -0.1238 11 C7 3.4948 2.1943 1.9327 C.3 1 VIPX 0.1382 12 C8 2.0361 4.1109 2.6227 C.2 1 VIPX 0.1910 13 N3 1.7452 5.4462 2.6536 N.2 1 VIPX -0.6454 14 C9 2.5093 6.3488 2.0788 C.2 1 VIPX 0.9098 15 H1 1.7161 9.9140 2.1716 H 1 VIPX 0.4500 16 H2 5.2298 10.0562 1.0278 H 1 VIPX 0.0000 17 H3 4.2969 9.8878 -0.4767 H 1 VIPX 0.0000 18 H4 5.7879 8.9665 -0.2472 H 1 VIPX 0.0000 19 H5 5.3072 6.6136 0.3143 H 1 VIPX 0.1500 20 H6 2.7693 1.5605 2.4535 H 1 VIPX 0.0000 21 H7 4.4734 2.0287 2.3951 H 1 VIPX 0.0000 22 H8 3.5407 1.8603 0.8910 H 1 VIPX 0.0000 23 H9 1.3379 3.4466 3.1300 H 1 VIPX 0.1500 24 H10 0.9218 5.8101 3.1235 H 1 VIPX 0.4500 @BOND 1 1 14 am 2 1 2 2 3 2 4 1 4 2 3 1 5 3 15 1 6 4 6 2 7 4 5 1 8 5 18 1 9 5 17 1 10 5 16 1 11 6 19 1 12 6 7 1 13 7 14 am 14 7 8 am 15 8 10 1 16 8 9 2 17 10 12 2 18 10 11 1 19 11 22 1 20 11 21 1 21 11 20 1 22 12 23 1 23 12 13 1 24 13 24 1 25 13 14 2 @SUBSTRUCTURE 1 VIPX 1 @COMMENT COMMENT 3,7-DIMETHYL-1H-PYRIMIDO(1,2-A)PYRIMIDINE-2,6-DIONE HYDROGE @MOLECULE VIRBON 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 7.8686 2.2224 -0.1160 O.2 1 VIRB -0.5700 2 O2 4.3794 2.4889 2.7874 O.2 1 VIRB -0.5700 3 N1 5.1849 4.4659 0.8540 N.1 1 VIRB 0.3566 4 N2 5.4407 5.5650 1.0155 N.2 1 VIRB -0.3700 5 C1 7.5376 2.0007 1.0284 C.2 1 VIRB 0.4640 6 C2 8.1311 2.3356 2.4137 C.3 1 VIRB 0.0530 7 C3 9.6365 2.2950 2.6125 C.3 1 VIRB 0.0000 8 C4 10.1824 0.8761 2.6805 C.3 1 VIRB 0.0000 9 C5 9.3902 0.0331 3.6787 C.3 1 VIRB 0.0000 10 C6 7.9768 -0.1878 3.1560 C.3 1 VIRB 0.0000 11 C7 7.2549 1.1499 2.9623 C.3 1 VIRB 0.0000 12 C8 6.3040 1.3012 1.6816 C.3 1 VIRB 0.1060 13 C9 5.8299 0.0351 0.9791 C.3 1 VIRB 0.0000 14 C10 5.1435 2.3390 1.8427 C.2 1 VIRB 0.5170 15 C11 4.9097 3.1988 0.6594 C.2 1 VIRB -0.0466 16 H1 7.7587 3.3181 2.7431 H 1 VIRB 0.0000 17 H2 10.1441 2.8593 1.8220 H 1 VIRB 0.0000 18 H3 9.8790 2.7998 3.5566 H 1 VIRB 0.0000 19 H4 10.1474 0.4117 1.6875 H 1 VIRB 0.0000 20 H5 11.2358 0.9090 2.9813 H 1 VIRB 0.0000 21 H6 9.8835 -0.9367 3.8090 H 1 VIRB 0.0000 22 H7 9.3666 0.5241 4.6587 H 1 VIRB 0.0000 23 H8 8.0588 -0.7433 2.2174 H 1 VIRB 0.0000 24 H9 7.4095 -0.8199 3.8484 H 1 VIRB 0.0000 25 H10 6.7620 1.4265 3.9049 H 1 VIRB 0.0000 26 H11 5.1939 -0.5596 1.6429 H 1 VIRB 0.0000 27 H12 5.2449 0.2778 0.0850 H 1 VIRB 0.0000 28 H13 6.6598 -0.5932 0.6439 H 1 VIRB 0.0000 29 H14 4.5475 2.7513 -0.2716 H 1 VIRB 0.0600 @BOND 1 1 5 2 2 2 14 2 3 3 15 2 4 3 4 2 5 5 12 1 6 5 6 1 7 6 16 1 8 6 11 1 9 6 7 1 10 7 18 1 11 7 17 1 12 7 8 1 13 8 20 1 14 8 19 1 15 8 9 1 16 9 22 1 17 9 21 1 18 9 10 1 19 10 24 1 20 10 23 1 21 10 11 1 22 11 25 1 23 11 12 1 24 12 14 1 25 12 13 1 26 13 28 1 27 13 27 1 28 13 26 1 29 14 15 1 30 15 29 1 @SUBSTRUCTURE 1 VIRB 1 @COMMENT COMMENT 8-DIAZOACETYL-8-METHYLBICYCLO(4.2.0)OCTAN-7-ONE (AT -125 DE @MOLECULE VIWCOT 20 21 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.0585 8.7243 1.8204 C.2 1 UNCH 0.7910 2 C2 1.0804 9.0285 0.7974 C.2 1 UNCH -0.2400 3 C3 0.5216 10.0231 1.7715 C.3 1 UNCH 0.3959 4 C4 0.8662 8.5890 -0.4440 C.2 1 UNCH -0.1474 5 C5 -0.1820 9.0247 -1.3751 C.2 1 UNCH 0.0284 6 C6 -1.4686 9.3753 -0.9474 C.2 1 UNCH -0.1500 7 C7 -2.4408 9.7724 -1.8699 C.2 1 UNCH -0.1500 8 C8 -2.1386 9.8159 -3.2291 C.2 1 UNCH -0.1500 9 C9 -0.8669 9.4563 -3.6682 C.2 1 UNCH -0.1500 10 C10 0.1046 9.0583 -2.7464 C.2 1 UNCH -0.1500 11 O1 1.5601 9.6207 2.6971 O.3 1 UNCH -0.4079 12 O2 3.0012 7.9682 1.9274 O.2 1 UNCH -0.5700 13 H1 -0.4740 9.8223 2.1787 H 1 UNCH 0.0000 14 H2 0.6059 11.0815 1.5064 H 1 UNCH 0.0000 15 H3 1.5498 7.8343 -0.8308 H 1 UNCH 0.1500 16 H4 -1.7423 9.3250 0.1023 H 1 UNCH 0.1500 17 H5 -3.4371 10.0403 -1.5272 H 1 UNCH 0.1500 18 H6 -2.8956 10.1232 -3.9461 H 1 UNCH 0.1500 19 H7 -0.6296 9.4839 -4.7287 H 1 UNCH 0.1500 20 H8 1.0919 8.7829 -3.1115 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 11 1 3 1 12 2 4 2 3 1 5 2 4 2 6 3 11 1 7 3 13 1 8 3 14 1 9 4 5 1 10 4 15 1 11 5 6 2 12 5 10 1 13 6 7 1 14 6 16 1 15 7 8 2 16 7 17 1 17 8 9 1 18 8 18 1 19 9 10 2 20 9 19 1 21 10 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (E)-3-PHENYLMETHYLENE-2-OXETANONE @MOLECULE VIXRID 16 17 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.4822 2.7197 2.8962 N.3 1 VIXR 0.0476 2 N2 1.3767 1.8279 4.7190 N.2 1 VIXR -0.5653 3 N3 4.5382 1.4589 2.2835 N.2 1 VIXR -0.5200 4 S1 3.9096 1.2038 3.8157 S.3 1 VIXR 0.0150 5 O1 1.9932 2.9925 0.2991 O.2 1 VIXR -0.5700 6 C1 0.2956 2.3758 4.2064 C.2 1 VIXR 0.0365 7 C2 3.8696 2.0027 1.3126 C.2 1 VIXR 0.3900 8 C3 2.4496 2.5072 1.3259 C.2 1 VIXR 0.6550 9 C4 2.2874 1.8213 3.6995 C.2 1 VIXR 0.2822 10 C5 1.7614 2.3669 2.5599 C.2 1 VIXR -0.2366 11 C6 -0.4965 3.3394 2.0375 C.3 1 VIXR 0.2556 12 H1 -0.6345 2.5432 4.7354 H 1 VIXR 0.1500 13 H2 4.3705 2.1285 0.3390 H 1 VIXR 0.0600 14 H3 -1.4235 3.4967 2.5950 H 1 VIXR 0.0000 15 H4 -0.1028 4.3010 1.6990 H 1 VIXR 0.0000 16 H5 -0.6848 2.6762 1.1897 H 1 VIXR 0.0000 @BOND 1 1 11 1 2 1 10 1 3 1 6 am 4 2 9 1 5 2 6 2 6 3 7 2 7 3 4 1 8 4 9 1 9 5 8 2 10 6 12 1 11 7 13 1 12 7 8 1 13 8 10 1 14 9 10 2 15 11 16 1 16 11 15 1 17 11 14 1 @SUBSTRUCTURE 1 VIXR 1 @COMMENT COMMENT 5-METHYLIMIDAZO(4,5-E)-1,2-THIAZON-4-ONE (CYTOTOXIC ACTIVIT @MOLECULE VIXXOP 12 12 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.3140 4.4977 2.8849 S.2 1 UNCH 0.3900 2 S2 0.4677 4.3426 0.1966 S.2 1 UNCH 0.3900 3 F1 2.4629 3.3198 1.7227 F 1 UNCH -0.2980 4 F2 2.4240 5.5248 1.5933 F 1 UNCH -0.2980 5 C1 1.6755 4.4037 1.6151 C.3 1 UNCH 0.9400 6 N1 -0.5087 4.0131 1.5128 N.3 1 UNCH -0.3940 7 O1 0.5132 3.3900 3.8761 O.2 1 UNCH -0.5000 8 O2 0.7710 3.1300 -0.6320 O.2 1 UNCH -0.5000 9 C2 -1.9446 4.2101 1.4193 C.3 1 UNCH 0.2700 10 H1 -2.3533 3.6949 0.5429 H 1 UNCH 0.0000 11 H2 -2.4536 3.7961 2.2969 H 1 UNCH 0.0000 12 H3 -2.2011 5.2727 1.3434 H 1 UNCH 0.0000 @BOND 1 1 5 1 2 1 6 1 3 1 7 2 4 2 5 1 5 2 6 1 6 2 8 2 7 3 5 1 8 4 5 1 9 6 9 1 10 9 10 1 11 9 11 1 12 9 12 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4,4-DIFLUORO-2-METHYL-1LAMBDA-3-,3LAMBDA-3--DITHIA-2-AZACYC @MOLECULE VIYPAU 30 32 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 -0.6071 -2.2339 -1.3284 BR 1 VIYP -0.2190 2 O1 -2.7153 -1.2350 -5.9079 O.3 1 VIYP -0.5600 3 O2 -1.7171 0.8997 -5.8494 O.3 1 VIYP -0.5600 4 O3 -0.8899 -1.6012 -4.4702 O.3 1 VIYP -0.5379 5 O4 -1.0317 0.4401 -2.2355 O.3 1 VIYP -0.5158 6 O5 2.4794 -0.7230 -1.8026 O.2 1 VIYP -0.5700 7 O6 1.2723 0.9291 -0.7949 O.3 1 VIYP -0.4300 8 C1 -1.2056 -0.5820 -7.6736 C.3 1 VIYP 0.0000 9 C2 -3.4806 0.4542 -7.4245 C.3 1 VIYP 0.0000 10 C3 -2.2754 -0.1218 -6.6906 C.3 1 VIYP 0.5600 11 C4 -2.1955 -1.0201 -4.6091 C.3 1 VIYP 0.5600 12 C5 -2.0024 0.4822 -4.5065 C.3 1 VIYP 0.2800 13 C6 -0.0325 -0.6482 -3.7834 C.3 1 VIYP 0.2579 14 C7 -0.7750 0.6839 -3.6443 C.3 1 VIYP 0.2579 15 C8 0.0038 -0.6095 -2.2307 C.3 1 VIYP 0.5299 16 C9 1.3951 -0.1739 -1.6024 C.2 1 VIYP 0.6670 17 C10 2.4898 1.3587 -0.1830 C.3 1 VIYP 0.2800 18 H1 -0.8503 0.2489 -8.2921 H 1 VIYP 0.0000 19 H2 -1.5792 -1.3807 -8.3228 H 1 VIYP 0.0000 20 H3 -3.9473 -0.2944 -8.0733 H 1 VIYP 0.0000 21 H5 -4.2435 0.7824 -6.7090 H 1 VIYP 0.0000 22 H6 -2.8526 -1.4366 -3.8401 H 1 VIYP 0.0000 23 H7 -2.8912 1.0182 -4.1608 H 1 VIYP 0.0000 24 H8 0.9418 -0.5782 -4.2764 H 1 VIYP 0.0000 25 H9 -0.1985 1.6011 -3.7952 H 1 VIYP 0.0000 26 H10 2.2654 2.2252 0.4451 H 1 VIYP 0.0000 27 H11 3.2143 1.6615 -0.9452 H 1 VIYP 0.0000 28 H12 2.8999 0.5675 0.4522 H 1 VIYP 0.0000 29 H4 -0.3349 -0.9795 -7.1403 H 1 VIYP 0.0000 30 H13 -3.2025 1.3277 -8.0234 H 1 VIYP 0.0000 @BOND 1 1 15 1 2 2 11 1 3 2 10 1 4 3 12 1 5 3 10 1 6 4 13 1 7 4 11 1 8 5 15 1 9 5 14 1 10 6 16 2 11 7 17 1 12 7 16 1 13 8 29 1 14 8 19 1 15 8 18 1 16 8 10 1 17 9 30 1 18 9 21 1 19 9 20 1 20 9 10 1 21 11 22 1 22 11 12 1 23 12 23 1 24 12 14 1 25 13 24 1 26 13 15 1 27 13 14 1 28 14 25 1 29 15 16 1 30 17 28 1 31 17 27 1 32 17 26 1 @SUBSTRUCTURE 1 VIYP 1 @COMMENT COMMENT METHYL 3,5-ANHYDRO-5-BROMO-1,2-O-ISOPROPYLIDENE-ALPHA-D-GLU @MOLECULE VOBLAZ 29 31 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.4252 8.5273 -1.4182 C.2 1 UNCH 0.2705 2 C2 4.9576 10.7174 -0.5295 C.3 1 UNCH 0.3691 3 C3 3.4566 11.0295 -0.6142 C.3 1 UNCH 0.0610 4 C4 2.7598 10.2962 -1.7321 C.2 1 UNCH 0.5180 5 C5 2.8138 8.0610 -2.8719 C.2 1 UNCH -0.1516 6 C6 1.7149 7.9937 -3.7402 C.2 1 UNCH -0.1500 7 C7 1.5545 6.8177 -4.4816 C.2 1 UNCH -0.1500 8 C8 2.4523 5.7568 -4.3589 C.2 1 UNCH -0.1500 9 C9 3.5439 5.8417 -3.4869 C.2 1 UNCH -0.1500 10 C10 3.7226 7.0133 -2.7353 C.2 1 UNCH 0.2272 11 C11 5.7374 11.3599 -1.6880 C.3 1 UNCH 0.0000 12 C12 5.5125 11.2491 0.8005 C.3 1 UNCH 0.0000 13 N1 5.1426 9.2703 -0.5483 N.3 1 UNCH -0.8531 14 N2 3.2776 9.0300 -1.9992 N.3 1 UNCH 0.2942 15 N3 4.7093 7.3212 -1.8343 N.2 1 UNCH -0.5653 16 O1 1.7721 10.7088 -2.3278 O.2 1 UNCH -0.5700 17 H1 6.0829 8.9270 -0.3568 H 1 UNCH 0.4000 18 H2 3.2969 12.1052 -0.7538 H 1 UNCH 0.0000 19 H3 2.9471 10.7381 0.3139 H 1 UNCH 0.0000 20 H4 1.0109 8.8151 -3.8383 H 1 UNCH 0.1500 21 H5 0.7120 6.7308 -5.1651 H 1 UNCH 0.1500 22 H6 2.3048 4.8533 -4.9459 H 1 UNCH 0.1500 23 H7 4.2459 5.0209 -3.3875 H 1 UNCH 0.1500 24 H8 6.8049 11.1180 -1.6251 H 1 UNCH 0.0000 25 H9 5.6389 12.4510 -1.6712 H 1 UNCH 0.0000 26 H10 5.3868 11.0105 -2.6653 H 1 UNCH 0.0000 27 H11 5.0091 10.7832 1.6558 H 1 UNCH 0.0000 28 H12 6.5827 11.0325 0.8992 H 1 UNCH 0.0000 29 H13 5.3792 12.3336 0.8806 H 1 UNCH 0.0000 @BOND 1 1 13 am 2 1 14 am 3 1 15 2 4 2 3 1 5 2 11 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 14 am 12 4 16 2 13 5 6 2 14 5 10 1 15 5 14 1 16 6 7 1 17 6 20 1 18 7 8 2 19 7 21 1 20 8 9 1 21 8 22 1 22 9 10 2 23 9 23 1 24 10 15 1 25 11 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 12 29 1 31 13 17 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,2-DIMETHYL-1,2,3,4-TETRAHYDROBENZIMIDAZO(3,2-A)PYRIMID-4- @MOLECULE VOBWOY 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.2035 4.9959 0.7675 C.3 1 VOBW 0.2487 2 S1 4.2593 6.0835 -0.1759 S.1 1 VOBW 1.3328 3 O1 5.1624 5.2679 -0.9591 O.2 1 VOBW -0.6500 4 O2 4.7477 7.1444 0.6769 O.2 1 VOBW -0.6500 5 N1 3.1745 6.7495 -1.2666 N.3 1 VOBW -0.9137 6 C2 2.0851 7.5005 -0.6499 C.3 1 VOBW 0.4992 7 C3 0.0548 7.2098 0.7747 C.2 1 VOBW -0.1500 8 C4 -0.6911 6.5806 1.7699 C.2 1 VOBW -0.1500 9 C5 -0.1732 5.4695 2.4226 C.2 1 VOBW -0.1500 10 C6 1.0916 4.9921 2.0824 C.2 1 VOBW -0.1500 11 C7 1.8651 5.6199 1.0862 C.2 1 VOBW -0.1435 12 C8 1.3288 6.7347 0.4100 C.2 1 VOBW -0.1435 13 H1 3.7513 4.7461 1.6818 H 1 VOBW 0.0000 14 H2 3.0515 4.0908 0.1705 H 1 VOBW 0.0000 15 H3 2.9029 6.0945 -1.9981 H 1 VOBW 0.4200 16 H4 2.4785 8.4279 -0.2179 H 1 VOBW 0.0000 17 H5 1.3925 7.7800 -1.4531 H 1 VOBW 0.0000 18 H6 -0.3656 8.0855 0.2822 H 1 VOBW 0.1500 19 H7 -1.6738 6.9608 2.0375 H 1 VOBW 0.1500 20 H8 -0.7515 4.9751 3.1991 H 1 VOBW 0.1500 21 H9 1.4764 4.1185 2.6071 H 1 VOBW 0.1500 @BOND 1 1 2 1 2 1 11 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 4 2 7 2 5 1 8 5 6 1 9 5 15 1 10 6 12 1 11 6 16 1 12 6 17 1 13 7 8 2 14 7 12 1 15 7 18 1 16 8 9 1 17 8 19 1 18 9 10 2 19 9 20 1 20 10 11 1 21 10 21 1 22 11 12 2 @SUBSTRUCTURE 1 VOBW 1 @COMMENT COMMENT 1H-3,4-DIHYDRO-2,3-BENZOTHIAZINE 2,2-DIOXIDE @MOLECULE VOFBOH 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 5.6313 2.1569 2.2160 BR 1 VOFB -0.1430 2 BR2 2.9034 3.5840 2.8743 BR 1 VOFB -0.1430 3 O1 8.5545 6.7906 1.3630 O.3 1 VOFB -0.6500 4 O2 6.8097 6.8208 -0.0236 O.2 1 VOFB -0.5700 5 C1 4.6192 3.7695 2.0332 C.3 1 VOFB 0.2860 6 C2 5.3115 5.1326 1.8842 C.3 1 VOFB -0.0630 7 C3 4.6265 4.4621 0.7028 C.3 1 VOFB -0.2000 8 C4 6.8362 5.2199 1.8281 C.3 1 VOFB 0.1560 9 C5 7.3430 6.3500 0.9676 C.2 1 VOFB 0.6590 10 C6 4.6640 6.3588 2.5393 C.2 1 VOFB -0.0320 11 C7 4.1097 7.4026 1.7779 C.2 1 VOFB -0.1500 12 C8 3.5394 8.5259 2.3826 C.2 1 VOFB -0.1500 13 C9 3.5166 8.6341 3.7694 C.2 1 VOFB -0.1500 14 C10 4.0684 7.6230 4.5493 C.2 1 VOFB -0.1500 15 C11 4.6388 6.5029 3.9391 C.2 1 VOFB -0.1500 16 H1 3.6977 4.8800 0.3291 H 1 VOFB 0.1000 17 H2 5.2445 4.0601 -0.0932 H 1 VOFB 0.1000 18 H3 7.2877 4.3116 1.4169 H 1 VOFB 0.0000 19 H4 7.2195 5.3479 2.8476 H 1 VOFB 0.0000 20 H5 4.1305 7.3484 0.6906 H 1 VOFB 0.1500 21 H6 3.1171 9.3159 1.7671 H 1 VOFB 0.1500 22 H7 3.0720 9.5063 4.2411 H 1 VOFB 0.1500 23 H8 4.0556 7.7030 5.6331 H 1 VOFB 0.1500 24 H9 5.0656 5.7247 4.5691 H 1 VOFB 0.1500 25 H10 8.7682 7.5031 0.7243 H 1 VOFB 0.5000 @BOND 1 1 5 1 2 2 5 1 3 3 9 1 4 3 25 1 5 4 9 2 6 5 6 1 7 5 7 1 8 6 7 1 9 6 8 1 10 6 10 1 11 7 16 1 12 7 17 1 13 8 9 1 14 8 18 1 15 8 19 1 16 10 11 2 17 10 15 1 18 11 12 1 19 11 20 1 20 12 13 2 21 12 21 1 22 13 14 1 23 13 22 1 24 14 15 2 25 14 23 1 26 15 24 1 @SUBSTRUCTURE 1 VOFB 1 @COMMENT COMMENT 2-(2,2-DIBROMO-1-PHENYLCYCLOPROPYL)ETHANOIC ACID (AT -140 D @MOLECULE VOFCAU 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 4.7291 1.3233 5.1382 BR 1 UNCH -0.2300 2 CL1 7.3513 -2.5636 6.6476 CL 1 UNCH -0.2273 3 CL2 5.6887 -2.7830 9.0412 CL 1 UNCH -0.2273 4 C1 6.1099 -1.7946 7.6369 C.3 1 UNCH 0.4546 5 C2 5.0943 -0.8315 7.0034 C.3 1 UNCH -0.0630 6 C3 6.2278 -0.3196 7.8808 C.3 1 UNCH -0.2000 7 C4 5.1872 -0.5391 5.5191 C.3 1 UNCH 0.3250 8 C5 3.6605 -0.8338 7.5505 C.2 1 UNCH -0.0320 9 C6 2.8050 -1.9306 7.3337 C.2 1 UNCH -0.1500 10 C7 1.4933 -1.9420 7.8149 C.2 1 UNCH -0.1500 11 C8 1.0019 -0.8489 8.5209 C.2 1 UNCH -0.1500 12 C9 1.8207 0.2535 8.7430 C.2 1 UNCH -0.1500 13 C10 3.1325 0.2592 8.2612 C.2 1 UNCH -0.1500 14 H1 7.0479 0.2140 7.4129 H 1 UNCH 0.1000 15 H2 6.0005 0.0519 8.8738 H 1 UNCH 0.1000 16 H3 6.1946 -0.6496 5.1109 H 1 UNCH 0.0000 17 H4 4.5015 -1.1594 4.9343 H 1 UNCH 0.0000 18 H5 3.1660 -2.7990 6.7857 H 1 UNCH 0.1500 19 H6 0.8576 -2.8058 7.6382 H 1 UNCH 0.1500 20 H7 -0.0181 -0.8551 8.8958 H 1 UNCH 0.1500 21 H8 1.4399 1.1129 9.2888 H 1 UNCH 0.1500 22 H9 3.7476 1.1392 8.4386 H 1 UNCH 0.1500 @BOND 1 1 7 1 2 2 4 1 3 3 4 1 4 4 5 1 5 4 6 1 6 5 6 1 7 5 7 1 8 5 8 1 9 6 14 1 10 6 15 1 11 7 16 1 12 7 17 1 13 8 9 2 14 8 13 1 15 9 10 1 16 9 18 1 17 10 11 2 18 10 19 1 19 11 12 1 20 11 20 1 21 12 13 2 22 12 21 1 23 13 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-BROMOMETHYL-1,1-DICHLORO-2-PHENYLCYCLOPROPANE (AT -135 DE @MOLECULE VOJGEG 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O3 -2.2179 0.6733 10.0279 O.3 1 VOJG -0.6500 2 O4 -1.8950 2.1831 8.3635 O.2 1 VOJG -0.4500 3 C3 -1.1678 -0.0813 7.9875 C.3 1 VOJG 0.0610 4 C4 -1.7829 0.9887 8.8089 C.2 1 VOJG 1.0390 5 H2 -2.0840 -0.2703 10.2722 H 1 VOJG 0.5000 6 H3 -2.3265 2.7399 9.0550 H 1 VOJG 0.5000 7 H10 -0.8625 0.3265 7.0211 H 1 VOJG 0.0000 8 H11 -0.2933 -0.4827 8.5057 H 1 VOJG 0.0000 9 H12 -1.8924 -0.8842 7.8312 H 1 VOJG 0.0000 @BOND 1 1 4 1 2 1 5 1 3 2 4 2 4 2 6 1 5 3 4 1 6 3 7 1 7 3 8 1 8 3 9 1 @SUBSTRUCTURE 1 VOJG 1 @COMMENT COMMENT ACETACIDINIUM ACETIC ACID TRIFLUOROMETHANESULFONATE (AT -13 @MOLECULE VOJJIN 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -0.0879 2.7860 9.9440 P 1 VOJJ 0.9362 2 O1 1.1740 3.6081 10.0725 O.2 1 VOJJ -0.9500 3 N1 -1.0556 1.0329 8.0986 N.2 1 VOJJ -0.2100 4 O2 -1.4198 3.4775 9.7162 O.3 1 VOJJ -0.9500 5 N2 -0.2468 -0.9157 9.2910 N.3 1 VOJJ -0.9000 6 C1 -1.2144 -0.2351 8.5435 C.2 1 VOJJ 0.4610 7 C2 -2.3733 -0.9361 8.1697 C.2 1 VOJJ -0.1500 8 C3 -3.3795 -0.3107 7.4434 C.2 1 VOJJ -0.1500 9 C4 -3.2235 1.0184 7.0932 C.2 1 VOJJ -0.1500 10 C5 -2.0517 1.6745 7.4408 C.2 1 VOJJ 0.2110 11 C6 0.1567 1.8192 8.4014 C.3 1 VOJJ 0.4880 12 H1 -0.1786 1.7954 10.9447 H 1 VOJJ -0.0362 13 H3 -2.4988 -1.9755 8.4643 H 1 VOJJ 0.1500 14 H4 -4.2857 -0.8498 7.1772 H 1 VOJJ 0.1500 15 H5 -4.0092 1.5521 6.5650 H 1 VOJJ 0.1500 16 H6 -1.9022 2.7289 7.2164 H 1 VOJJ 0.1500 17 H7 0.5505 -0.3993 9.6404 H 1 VOJJ 0.4000 18 H8 -0.6511 -1.4898 10.0289 H 1 VOJJ 0.4000 19 H13 0.3335 2.5054 7.5651 H 1 VOJJ 0.0000 20 H14 1.0281 1.1647 8.4699 H 1 VOJJ 0.0000 @BOND 1 1 2 2 2 1 4 1 3 1 11 1 4 1 12 1 5 3 6 2 6 3 10 1 7 3 11 1 8 5 6 am 9 5 17 1 10 5 18 1 11 6 7 1 12 7 8 2 13 7 13 1 14 8 9 1 15 8 14 1 16 9 10 2 17 9 15 1 18 10 16 1 19 11 19 1 20 11 20 1 @SUBSTRUCTURE 1 VOJJ 1 @COMMENT COMMENT (1-(2-AMINOPYRIDINIO))METHYLPHOSPHONITE MONOHYDRATE (AT -15 @MOLECULE VUWXUG 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -1.1326 2.7484 -0.7778 O.3 1 CHGB -0.7120 2 C1 -0.1903 0.7437 0.1965 C.2 1 CHGB 0.6300 3 N1 -0.4738 1.5328 -0.9252 N.3 1 CHGB -0.7180 4 O2 -0.1968 1.0800 1.3793 O.2 1 CHGB -0.5700 5 H1 -0.5916 1.0431 -1.8066 H 1 CHGB 0.3700 6 C1A 0.1903 -0.7437 -0.1965 C.2 1 CHGB 0.6300 7 N1A 0.4738 -1.5328 0.9252 N.3 1 CHGB -0.7180 8 O2A 0.1968 -1.0800 -1.3793 O.2 1 CHGB -0.5700 9 O1A 1.1326 -2.7484 0.7778 O.3 1 CHGB -0.7120 10 H1A 0.5916 -1.0431 1.8066 H 1 CHGB 0.3700 @BOND 1 1 3 1 2 2 6 1 3 2 4 2 4 2 3 am 5 3 5 1 6 6 8 2 7 6 7 am 8 7 10 1 9 7 9 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT AMMONIUM OXALOHYDROXAMATE (changed by TAH to the dianion) @MOLECULE VUXGOK 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 3.3878 1.4496 8.9814 O.3 1 VUXG -0.2800 2 O2 0.6720 2.9214 7.1889 O.2 1 VUXG -0.5700 3 C1 2.2641 2.2094 8.7807 C.2 1 VUXG 0.0550 4 C2 1.8586 2.7537 9.9851 C.2 1 VUXG 0.0830 5 C3 2.7684 2.3105 10.9796 C.2 1 VUXG 0.0000 6 C4 3.6875 1.5125 10.3081 C.2 1 VUXG 0.1400 7 C5 4.7623 0.8718 10.9212 C.2 1 VUXG -0.1500 8 C6 4.9004 1.0631 12.2999 C.2 1 VUXG -0.1500 9 C7 3.9999 1.8592 13.0124 C.2 1 VUXG -0.1500 10 C8 2.9274 2.4915 12.3666 C.2 1 VUXG -0.1500 11 C9 1.7112 2.3097 7.4479 C.2 1 VUXG 0.5940 12 C10 2.4705 1.6080 6.3484 C.3 1 VUXG 0.0610 13 N1 0.7953 3.5600 10.1755 N.3 1 VUXG -0.8830 14 H1 5.4525 0.2592 10.3543 H 1 VUXG 0.1500 15 H2 5.7245 0.5843 12.8250 H 1 VUXG 0.1500 16 H3 4.1322 1.9932 14.0841 H 1 VUXG 0.1500 17 H4 2.2355 3.1114 12.9279 H 1 VUXG 0.1500 18 H5 1.9694 1.7793 5.3909 H 1 VUXG 0.0000 19 H6 3.4871 2.0054 6.2819 H 1 VUXG 0.0000 20 H7 2.4962 0.5317 6.5392 H 1 VUXG 0.0000 21 H8 0.4271 3.7608 11.0993 H 1 VUXG 0.4000 22 H9 0.1235 3.7108 9.4208 H 1 VUXG 0.4000 @BOND 1 1 6 1 2 1 3 1 3 2 11 2 4 3 11 1 5 3 4 2 6 4 13 1 7 4 5 1 8 5 10 1 9 5 6 2 10 6 7 1 11 7 14 1 12 7 8 2 13 8 15 1 14 8 9 1 15 9 16 1 16 9 10 2 17 10 17 1 18 11 12 1 19 12 20 1 20 12 19 1 21 12 18 1 22 13 22 1 23 13 21 1 @SUBSTRUCTURE 1 VUXG 1 @COMMENT COMMENT 2-ACETYL-3-AMINOBENZOFURAN @MOLECULE VUXPUZ 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.5552 4.3911 3.0667 S.1 1 UNCH 1.3328 2 O1 1.5642 5.0530 3.8817 O.2 1 UNCH -0.6500 3 O2 2.2213 3.2971 2.1826 O.2 1 UNCH -0.6500 4 O3 1.9556 8.2077 0.4116 O.3 1 UNCH -0.0191 5 N1 3.6279 3.7142 4.1762 N.3 1 UNCH -0.9780 6 N2 2.6841 7.7193 1.4827 N.2 1 UNCH -0.4097 7 C1 3.6007 5.5808 2.2207 C.3 1 UNCH 0.2862 8 C2 2.8332 6.4047 1.2571 C.2 1 UNCH 0.1078 9 C3 2.2364 6.0211 0.0258 C.2 1 UNCH 0.0000 10 C4 1.6932 7.1984 -0.4587 C.2 1 UNCH 0.1400 11 C5 0.9944 7.3101 -1.6577 C.2 1 UNCH -0.1500 12 C6 0.8514 6.1345 -2.4015 C.2 1 UNCH -0.1500 13 C7 1.3881 4.9250 -1.9506 C.2 1 UNCH -0.1500 14 C8 2.0876 4.8492 -0.7364 C.2 1 UNCH -0.1500 15 H1 3.3212 3.9393 5.1260 H 1 UNCH 0.4200 16 H2 3.7048 2.7081 4.0112 H 1 UNCH 0.4200 17 H3 4.3857 5.0175 1.7064 H 1 UNCH 0.0000 18 H4 4.0602 6.2050 2.9946 H 1 UNCH 0.0000 19 H5 0.5866 8.2568 -1.9903 H 1 UNCH 0.1500 20 H6 0.3114 6.1624 -3.3461 H 1 UNCH 0.1500 21 H7 1.2577 4.0242 -2.5478 H 1 UNCH 0.1500 22 H8 2.4898 3.8970 -0.4014 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 1 3 2 3 1 5 1 4 1 7 1 5 4 6 1 6 4 10 1 7 5 15 1 8 5 16 1 9 6 8 2 10 7 8 1 11 7 17 1 12 7 18 1 13 8 9 1 14 9 10 2 15 9 14 1 16 10 11 1 17 11 12 2 18 11 19 1 19 12 13 1 20 12 20 1 21 13 14 2 22 13 21 1 23 14 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (1,2-BENZISOXAZOL-3-YL)-METHANESULFONAMIDE (ANTIEPILEPTIC D @MOLECULE VUXREL 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 1.0321 6.7575 10.8502 O.3 1 UNCH -0.3090 2 C1 0.2029 7.7633 11.2574 C.2 1 UNCH -0.0100 3 C2 -0.9725 7.8177 10.5409 C.2 1 UNCH -0.1630 4 C3 -0.8292 6.7527 9.6297 C.2 1 UNCH -0.0510 5 C4 0.3585 6.1525 9.8393 C.2 1 UNCH 0.1820 6 C5 0.5521 5.0813 8.9553 C.2 1 UNCH -0.1630 7 C6 -0.6071 5.0629 8.1805 C.2 1 UNCH -0.2366 8 N1 -1.4425 6.0899 8.6037 N.3 1 UNCH -0.0544 9 C7 -0.9880 4.1811 7.0997 C.2 1 UNCH 0.8050 10 O2 -2.0427 4.2579 6.4831 O.2 1 UNCH -0.5700 11 O3 -0.0093 3.2635 6.8734 O.3 1 UNCH -0.4300 12 C8 -0.3006 2.3442 5.8158 C.3 1 UNCH 0.2800 13 C9 0.8709 1.3909 5.6817 C.3 1 UNCH 0.0000 14 H1 0.5918 8.3584 12.0730 H 1 UNCH 0.1500 15 H2 -1.7874 8.5144 10.6658 H 1 UNCH 0.1500 16 H3 1.4015 4.4170 8.8834 H 1 UNCH 0.1500 17 H4 -2.3540 6.3209 8.2261 H 1 UNCH 0.2700 18 H5 -0.4407 2.8918 4.8771 H 1 UNCH 0.0000 19 H6 -1.2098 1.7811 6.0544 H 1 UNCH 0.0000 20 H7 1.0372 0.8503 6.6194 H 1 UNCH 0.0000 21 H8 0.6944 0.6658 4.8824 H 1 UNCH 0.0000 22 H9 1.7923 1.9408 5.4636 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 14 1 5 3 4 1 6 3 15 1 7 4 5 2 8 4 8 1 9 5 6 1 10 6 7 2 11 6 16 1 12 7 8 1 13 7 9 1 14 8 17 1 15 9 10 2 16 9 11 1 17 11 12 1 18 12 13 1 19 12 18 1 20 12 19 1 21 13 20 1 22 13 21 1 23 13 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT ETHYL 4H-FURO(3,2-B)PYRROLE-5-CARBOXYLATE @MOLECULE ZZZIZA01 14 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.9227 0.0000 0.4349 C.2 1 ZZZI 0.1380 2 C2 4.3175 1.2197 -0.1192 C.2 1 ZZZI -0.1500 3 N7 3.1171 0.0000 1.5655 N.1 1 ZZZI 0.2320 4 C9 2.4372 0.0000 2.5198 C.1 1 ZZZI -0.3700 5 H2 3.9990 2.1580 0.3279 H 1 ZZZI 0.1500 6 C2F 4.3175 -1.2197 -0.1192 C.2 1 ZZZI -0.1500 7 C2B 5.1270 1.2197 -1.2553 C.2 1 ZZZI -0.1500 8 C2D 5.1270 -1.2197 -1.2553 C.2 1 ZZZI -0.1500 9 H2F 3.9990 -2.1580 0.3279 H 1 ZZZI 0.1500 10 C1D 5.5218 0.0000 -1.8093 C.2 1 ZZZI 0.1380 11 H2B 5.4455 2.1580 -1.7024 H 1 ZZZI 0.1500 12 H2D 5.4455 -2.1580 -1.7024 H 1 ZZZI 0.1500 13 N7D 6.3274 0.0000 -2.9400 N.1 1 ZZZI 0.2320 14 C9D 7.0073 0.0000 -3.8943 C.1 1 ZZZI -0.3700 @BOND 1 1 6 1 2 1 3 1 3 1 2 2 4 2 7 1 5 2 5 1 6 3 4 3 7 6 9 1 8 6 8 2 9 7 11 1 10 7 10 2 11 8 12 1 12 8 10 1 13 10 13 1 14 13 14 3 @SUBSTRUCTURE 1 ZZZI 1 @COMMENT COMMENT P-DI-ISOCYANOBENZENE (CONVENTIONAL REFINEMENT) @MOLECULE ZZZMVU10 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.9957 2.2135 9.6142 S.1 1 UNCH 1.4270 2 S2 3.1102 3.7064 8.6308 S.3 1 UNCH -0.1180 3 S3 4.7595 2.6635 7.9643 S.3 1 UNCH -0.1180 4 S4 3.9263 1.5870 6.3679 S.1 1 UNCH 1.4270 5 O1 1.3916 2.8329 10.7791 O.2 1 UNCH -0.6500 6 O2 2.8219 1.0310 9.7565 O.2 1 UNCH -0.6500 7 O3 2.9176 2.4150 5.7342 O.2 1 UNCH -0.6500 8 O4 3.6076 0.2502 6.8260 O.2 1 UNCH -0.6500 9 C1 0.6688 1.8462 8.4921 C.2 1 UNCH -0.0090 10 C2 0.5635 0.5755 7.9213 C.2 1 UNCH -0.1500 11 C3 -0.4907 0.3000 7.0506 C.2 1 UNCH -0.1500 12 C4 -1.4395 1.2834 6.7667 C.2 1 UNCH -0.1500 13 C5 -1.3430 2.5448 7.3562 C.2 1 UNCH -0.1500 14 C6 -0.2907 2.8298 8.2260 C.2 1 UNCH -0.1500 15 C7 5.2940 1.4506 5.2406 C.2 1 UNCH -0.0090 16 C8 6.1740 0.3694 5.3534 C.2 1 UNCH -0.1500 17 C9 7.2383 0.2569 4.4593 C.2 1 UNCH -0.1500 18 C10 7.4132 1.2127 3.4569 C.2 1 UNCH -0.1500 19 C11 6.5230 2.2818 3.3397 C.2 1 UNCH -0.1500 20 C12 5.4556 2.4029 4.2292 C.2 1 UNCH -0.1500 21 H1 1.2930 -0.2024 8.1390 H 1 UNCH 0.1500 22 H2 -0.5722 -0.6831 6.5928 H 1 UNCH 0.1500 23 H3 -2.2596 1.0636 6.0872 H 1 UNCH 0.1500 24 H4 -2.0914 3.3031 7.1389 H 1 UNCH 0.1500 25 H5 -0.2329 3.8101 8.6934 H 1 UNCH 0.1500 26 H6 6.0387 -0.3859 6.1252 H 1 UNCH 0.1500 27 H7 7.9299 -0.5789 4.5387 H 1 UNCH 0.1500 28 H8 8.2428 1.1198 2.7593 H 1 UNCH 0.1500 29 H9 6.6599 3.0170 2.5499 H 1 UNCH 0.1500 30 H10 4.7608 3.2334 4.1233 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 5 2 3 1 6 2 4 1 9 1 5 2 3 1 6 3 4 1 7 4 7 2 8 4 8 2 9 4 15 1 10 9 10 2 11 9 14 1 12 10 11 1 13 10 21 1 14 11 12 2 15 11 22 1 16 12 13 1 17 12 23 1 18 13 14 2 19 13 24 1 20 14 25 1 21 15 16 2 22 15 20 1 23 16 17 1 24 16 26 1 25 17 18 2 26 17 27 1 27 18 19 1 28 18 28 1 29 19 20 2 30 19 29 1 31 20 30 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT BIS(PHENYLSULFONYL)-DISULFANE @MOLECULE ZZZVCQ01 12 12 1 0 0 SMALL USER_CHARGES @ATOM 1 I1 1.2558 -0.8409 7.6954 I 1 ZZZV 0.0360 2 O1 3.9626 -0.5382 5.7373 O.2 1 ZZZV -0.5700 3 O2 0.2026 2.0409 6.3397 O.2 1 ZZZV -0.5700 4 N1 1.9533 0.5023 6.2977 N.3 1 ZZZV -0.1560 5 C1 3.1423 0.3633 5.6295 C.2 1 ZZZV 0.5690 6 C2 3.3212 1.5222 4.6961 C.3 1 ZZZV 0.0610 7 C3 2.0847 2.3703 4.8942 C.3 1 ZZZV 0.0610 8 C4 1.2823 1.6392 5.9275 C.2 1 ZZZV 0.5690 9 H1 4.2294 2.0728 4.9581 H 1 ZZZV 0.0000 10 H2 3.3970 1.1609 3.6664 H 1 ZZZV 0.0000 11 H3 1.5074 2.4570 3.9691 H 1 ZZZV 0.0000 12 H4 2.3398 3.3689 5.2608 H 1 ZZZV 0.0000 @BOND 1 1 4 1 2 2 5 2 3 3 8 2 4 4 5 am 5 4 8 am 6 5 6 1 7 6 7 1 8 6 9 1 9 6 10 1 10 7 8 1 11 7 11 1 12 7 12 1 @SUBSTRUCTURE 1 ZZZV 1 @COMMENT COMMENT N-IODOSUCCINIMIDE (ABSOLUTE CONFIGURATION) @MOLECULE AR14A 8 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -0.0021 0.0000 -0.0072 O.3 1 OXAZ -0.2800 2 C2 0.0006 0.0000 1.3546 C.2 1 OXAZ 0.3281 3 N3 1.1919 0.0000 1.9096 N.2 1 OXAZ -0.5653 4 C4 2.0435 0.0000 0.8341 C.2 1 OXAZ 0.0772 5 C5 1.3209 0.0000 -0.3327 C.2 1 OXAZ -0.0100 6 H6 -0.9644 0.0000 1.8413 H 1 OXAZ 0.1500 7 H7 3.1174 0.0000 0.9569 H 1 OXAZ 0.1500 8 H8 1.5613 0.0000 -1.3853 H 1 OXAZ 0.1500 @BOND 1 1 5 1 2 1 2 1 3 2 6 1 4 2 3 2 5 3 4 1 6 4 7 1 7 4 5 2 8 5 8 1 @SUBSTRUCTURE 1 OXAZ 1 @COMMENT COMMENT OXAZOLE @MOLECULE CA04A 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -0.0176 0.0036 0.0008 O.2 1 CA04 -0.5700 2 C2 -0.0131 -0.0003 1.2209 C.2 1 CA04 0.5100 3 C3 1.2674 0.0002 2.0507 C.2 1 CA04 0.7200 4 O4 1.2589 -0.0037 3.2665 O.2 1 CA04 -0.5700 5 O5 2.3882 0.0053 1.3273 O.3 1 CA04 -0.6500 6 H6 3.1210 0.0050 1.9752 H 1 CA04 0.5000 7 H7 -0.9284 -0.0045 1.8327 H 1 CA04 0.0600 @BOND 1 1 2 2 2 2 7 1 3 2 3 1 4 3 5 1 5 3 4 2 6 5 6 1 @SUBSTRUCTURE 1 CA04 1 @COMMENT COMMENT GLYOXYLIC ACID @MOLECULE CE05A 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0206 0.0000 -0.0060 C.2 1 CE05 -0.3000 2 C2 0.0319 0.0000 1.3272 C.2 1 CE05 -0.0733 3 O3 1.2500 0.0000 2.0057 O.3 1 CE05 -0.2267 4 C4 1.1701 0.0000 3.3701 C.2 1 CE05 0.6600 5 O5 0.1679 0.0000 4.0687 O.2 1 CE05 -0.5700 6 H6 -0.9739 0.0000 -0.5235 H 1 CE05 0.1500 7 H7 0.8846 0.0000 -0.6038 H 1 CE05 0.1500 8 H8 -0.8518 0.0000 1.9534 H 1 CE05 0.1500 9 H9 2.1963 0.0000 3.7706 H 1 CE05 0.0600 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 4 1 7 4 9 1 8 4 5 2 @SUBSTRUCTURE 1 CE05 1 @COMMENT COMMENT VINYL FORMATE @MOLECULE CO01A 4 3 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 -0.0023 C.2 1 FORM 0.4500 2 O2 0.0000 0.0001 1.2224 O.2 1 FORM -0.5700 3 H3 0.9319 0.0000 -0.5899 H 1 FORM 0.0600 4 H4 -0.9319 -0.0002 -0.5899 H 1 FORM 0.0600 @BOND 1 1 4 1 2 1 3 1 3 1 2 2 @SUBSTRUCTURE 1 FORM 1 @COMMENT COMMENT FORMALDEHYDE @MOLECULE CO08A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0119 0.0038 0.0073 C.2 1 CO08 -0.2882 2 C2 -0.0117 0.0137 1.5062 C.3 1 CO08 0.1992 3 C3 1.3899 -0.0278 2.0871 C.2 1 CO08 0.4490 4 O4 2.4272 0.1702 1.4617 O.2 1 CO08 -0.5700 5 H5 0.5597 0.7887 -0.4868 H 1 CO08 0.1500 6 C4 -0.6487 -0.9042 -0.7438 C.2 1 CO08 -0.3000 7 H8 -0.5556 -0.8495 1.9054 H 1 CO08 0.0000 8 H9 -0.4987 0.9222 1.8745 H 1 CO08 0.0000 9 H10 1.4283 -0.2134 3.1746 H 1 CO08 0.0600 10 H2 -0.5978 -0.8569 -1.8278 H 1 CO08 0.1500 11 H3 -1.2261 -1.7121 -0.3059 H 1 CO08 0.1500 @BOND 1 1 6 2 2 1 5 1 3 1 2 1 4 2 8 1 5 2 7 1 6 2 3 1 7 3 9 1 8 3 4 2 9 6 11 1 10 6 10 1 @SUBSTRUCTURE 1 CO08 1 @COMMENT COMMENT BUT-3-ENEAL C-C-C-C ANTI @MOLECULE HL08A 12 12 1 0 0 SMALL USER_CHARGES @ATOM 1 Cl1 -0.0363 0.0484 -0.0021 CL 1 HL08 -0.2900 2 C3 -0.0160 0.0214 1.7802 C.3 1 HL08 0.2900 3 C2 1.3487 -0.0258 2.5099 C.3 1 HL08 0.0000 4 C4 -0.3507 -1.3025 2.5099 C.3 1 HL08 0.0000 5 C5 0.6435 -0.8565 3.6035 C.3 1 HL08 0.0000 6 H6 2.1297 -0.5820 1.9779 H 1 HL08 0.0000 7 H7 1.7523 0.9384 2.8290 H 1 HL08 0.0000 8 H8 -0.6422 0.8549 2.1248 H 1 HL08 0.0000 9 H9 -1.3891 -1.4217 2.8289 H 1 HL08 0.0000 10 H10 -0.0339 -2.2075 1.9779 H 1 HL08 0.0000 11 H11 0.1885 -0.2508 4.3956 H 1 HL08 0.0000 12 H12 1.2403 -1.6509 4.0580 H 1 HL08 0.0000 @BOND 1 1 2 1 2 3 2 1 3 3 5 1 4 3 6 1 5 3 7 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 @SUBSTRUCTURE 1 HL08 1 @COMMENT COMMENT CHLOROCYCLOBUTANE @MOLECULE IM02A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0036 -0.0001 0.0016 C.2 1 IM02 0.3300 2 N2 -0.0130 0.0001 1.2844 N.2 1 IM02 -0.6960 3 C3 1.3010 0.0000 1.9196 C.3 1 IM02 0.2460 4 H4 1.3974 -0.8855 2.5553 H 1 IM02 0.0000 5 H5 1.3976 0.8857 2.5551 H 1 IM02 0.0000 6 H6 2.1376 -0.0001 1.2122 H 1 IM02 0.0000 7 H7 0.9244 -0.0003 -0.6061 H 1 IM02 0.0600 8 H8 -0.9472 -0.0001 -0.5549 H 1 IM02 0.0600 @BOND 1 1 8 1 2 1 7 1 3 1 2 2 4 2 3 1 5 3 6 1 6 3 5 1 7 3 4 1 @SUBSTRUCTURE 1 IM02 1 @COMMENT COMMENT N-METHYLFORMALDEHYDEIMINE @MOLECULE NC10A 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0009 0.0000 0.0015 C.2 1 NC10 0.2800 2 N2 -0.0001 0.0000 1.2845 N.2 1 NC10 -0.1461 3 C3 1.1917 0.0000 2.1487 C.3 1 NC10 0.3461 4 H4 0.9514 0.0000 -0.5523 H 1 NC10 0.0600 5 H5 -0.9590 0.0000 -0.5351 H 1 NC10 0.0600 6 H6 -0.9078 0.0000 1.7623 H 1 NC10 0.4000 7 H7 2.0946 0.0000 1.5328 H 1 NC10 0.0000 8 H8 1.1536 0.8970 2.7705 H 1 NC10 0.0000 9 H9 1.1536 -0.8970 2.7705 H 1 NC10 0.0000 @BOND 1 1 5 1 2 1 4 1 3 1 2 2 4 2 6 1 5 2 3 1 6 3 9 1 7 3 8 1 8 3 7 1 @SUBSTRUCTURE 1 NC10 1 @COMMENT COMMENT N-METHYLFORMALDEHYDEIMINE CATION @MOLECULE NC13A 6 5 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 -0.0014 N.2 1 NC13 -0.2000 2 C2 0.0000 0.0000 1.2784 C.2 1 NC13 0.2800 3 H3 0.8689 0.0000 -0.5388 H 1 NC13 0.4000 4 H4 0.9573 0.0000 1.8193 H 1 NC13 0.0600 5 H5 -0.9573 0.0000 1.8193 H 1 NC13 0.0600 6 H6 -0.8689 0.0000 -0.5388 H 1 NC13 0.4000 @BOND 1 1 2 2 2 1 3 1 3 1 6 1 4 2 4 1 5 2 5 1 @SUBSTRUCTURE 1 NC13 1 @COMMENT COMMENT FORMALDEHYDEIMINE CATION @MOLECULE NH10A 4 3 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -0.0014 0.0021 -0.0010 N.3 1 NH3 -1.0800 2 H2 0.0018 -0.0027 1.0179 H 1 NH3 0.3600 3 H3 0.9772 -0.0028 -0.2850 H 1 NH3 0.3600 4 H4 -0.3808 -0.9000 -0.2850 H 1 NH3 0.3600 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 @SUBSTRUCTURE 1 NH3 1 @COMMENT COMMENT AMMONIA @MOLECULE NH20A 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0060 -0.0315 -0.0137 C.3 1 NH20 0.2560 2 N1 -0.0194 0.0258 1.4765 N.3 1 NH20 -0.1220 3 C3 1.3744 0.0497 2.0383 C.3 1 NH20 0.2560 4 C4 1.3635 -0.0729 3.5496 C.3 1 NH20 0.0000 5 O1 -0.7496 1.0962 1.8928 O.3 1 NH20 -0.7500 6 H2 -0.4485 -0.8660 1.7912 H 1 NH20 0.3600 7 H1 0.5514 -0.9340 -0.2971 H 1 NH20 0.0000 8 H3 -1.0347 -0.0887 -0.3411 H 1 NH20 0.0000 9 H4 0.4919 0.8773 -0.3756 H 1 NH20 0.0000 10 H5 1.8964 -0.8019 1.5909 H 1 NH20 0.0000 11 H6 1.8300 0.9893 1.7098 H 1 NH20 0.0000 12 H7 2.3867 -0.1072 3.9357 H 1 NH20 0.0000 13 H8 0.8530 0.7770 4.0134 H 1 NH20 0.0000 14 H9 0.8450 -0.9844 3.8639 H 1 NH20 0.0000 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 5 1 7 2 6 1 8 3 4 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 @SUBSTRUCTURE 1 NH20 1 @COMMENT COMMENT METHYLETHYLAMINE OXIDE, CNCC ANTI @MOLECULE NH22A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0318 -0.0865 -0.0149 H 1 NH22 0.3600 2 N1 -0.0044 -0.0092 1.0196 N.3 1 NH22 -0.2260 3 C3 1.4076 0.0228 1.4990 C.3 1 NH22 0.2560 4 C4 1.4874 -0.0767 3.0072 C.3 1 NH22 0.0000 5 O1 -0.7207 1.0687 1.4115 O.3 1 NH22 -0.7500 6 H2 -0.4226 -0.9061 1.3350 H 1 NH22 0.3600 7 H5 1.8859 -0.8351 1.0178 H 1 NH22 0.0000 8 H6 1.8376 0.9528 1.1160 H 1 NH22 0.0000 9 H7 2.5316 -0.1033 3.3327 H 1 NH22 0.0000 10 H8 1.0022 0.7791 3.4871 H 1 NH22 0.0000 11 H9 0.9906 -0.9839 3.3661 H 1 NH22 0.0000 @BOND 1 1 2 1 2 2 6 1 3 2 5 1 4 2 3 1 5 3 8 1 6 3 7 1 7 3 4 1 8 4 11 1 9 4 10 1 10 4 9 1 @SUBSTRUCTURE 1 NH22 1 @COMMENT COMMENT ETHYLAMINE N-OXIDE ONCC GAUCHE @MOLECULE NH23A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0055 -0.0607 -0.0219 H 1 NH23 0.3600 2 N1 0.0059 -0.0144 1.0008 N.3 1 NH23 -0.7300 3 C3 1.3944 0.0115 1.4688 C.3 1 NH23 0.2700 4 C4 1.4803 0.0435 2.9876 C.3 1 NH23 0.0000 5 O1 -0.5115 -1.3260 1.3613 O.3 1 NH23 -0.3000 6 H4 1.9478 -0.8499 1.0771 H 1 NH23 0.0000 7 H5 1.8747 0.9113 1.0691 H 1 NH23 0.0000 8 H6 2.5260 0.1214 3.3025 H 1 NH23 0.0000 9 H7 0.9416 0.9057 3.3949 H 1 NH23 0.0000 10 H8 1.0634 -0.8645 3.4353 H 1 NH23 0.0000 11 H9 -1.3094 -1.0902 1.8740 H 1 NH23 0.4000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 @SUBSTRUCTURE 1 NH23 1 @COMMENT COMMENT ETHYLHYDROXYLAMINE, ONCC GAUCHE @MOLECULE OH10A 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0005 0.0000 0.0024 C.2 1 VINL -0.3000 2 C2 0.0007 -0.0001 1.3338 C.2 1 VINL -0.0733 3 O3 1.1621 0.0002 2.0505 O.3 1 VINL -0.5267 4 H4 -0.9287 -0.0003 -0.5573 H 1 VINL 0.1500 5 H5 0.9321 0.0004 -0.5522 H 1 VINL 0.1500 6 H6 -0.8984 -0.0005 1.9363 H 1 VINL 0.1500 7 H7 0.9356 0.0001 2.9972 H 1 VINL 0.4500 @BOND 1 1 5 1 2 1 4 1 3 1 2 2 4 2 6 1 5 2 3 1 6 3 7 1 @SUBSTRUCTURE 1 VINL 1 @COMMENT COMMENT trans-VINYL ALCOHOL @MOLECULE SR01A 3 2 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -0.0007 0.0000 -0.0007 S.3 1 RS01 -0.3600 2 H2 -0.0007 0.0000 1.3403 H 1 RS01 0.1800 3 H3 1.3380 0.0000 -0.0796 H 1 RS01 0.1800 @BOND 1 1 2 1 2 1 3 1 @SUBSTRUCTURE 1 RS01 1 @COMMENT COMMENT HYDROGEN SULFIDE @MOLECULE SR05A 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.0189 -0.0067 -0.0009 S.3 1 RS02 -0.1800 2 S2 0.0008 0.0577 2.0519 S.3 1 RS02 -0.2300 3 C3 1.7679 0.0031 2.4382 C.3 1 RS02 0.2300 4 H4 0.0205 -1.3362 -0.1825 H 1 RS02 0.1800 5 H5 1.8960 0.0315 3.5238 H 1 RS02 0.0000 6 H6 2.2826 0.8671 2.0093 H 1 RS02 0.0000 7 H7 2.2153 -0.9216 2.0639 H 1 RS02 0.0000 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 3 5 1 5 3 6 1 6 3 7 1 @SUBSTRUCTURE 1 RS02 1 @COMMENT COMMENT METHYL HYDROGEN DISULFIDE @MOLECULE SR07A 13 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0031 -0.0361 -0.0065 C.2 1 SR07 0.1015 2 C2 -0.0020 -0.0149 1.3912 C.2 1 SR07 -0.1500 3 C3 1.2218 -0.0224 -0.6905 C.2 1 SR07 -0.1500 4 S1 -1.5224 -0.1024 -0.9198 S.3 1 SR07 -0.2815 5 C5 1.2021 0.0305 2.0978 C.2 1 SR07 -0.1500 6 H6 -0.9378 -0.0388 1.9435 H 1 SR07 0.1500 7 C7 2.4252 0.0232 0.0167 C.2 1 SR07 -0.1500 8 H8 1.2443 -0.0467 -1.7774 H 1 SR07 0.1500 9 H9 -2.2278 0.6903 -0.1003 H 1 SR07 0.1800 10 C10 2.4147 0.0509 1.4104 C.2 1 SR07 -0.1500 11 H11 1.1935 0.0466 3.1847 H 1 SR07 0.1500 12 H12 3.3699 0.0352 -0.5209 H 1 SR07 0.1500 13 H13 3.3517 0.0849 1.9605 H 1 SR07 0.1500 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 2 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 7 10 2 12 7 12 1 13 10 13 1 @SUBSTRUCTURE 1 SR07 1 @COMMENT COMMENT THIOPHENOL, NONPLANAR @MOLECULE AN05A 5 4 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.3904 -0.3499 0.0002 C.3 1 OA01 -0.0726 2 O1 2.7143 -0.3937 0.0002 O.3 1 OA01 -0.9274 3 H1 0.9014 0.1571 0.8493 H 1 OA01 0.0000 4 H2 0.9014 0.1567 -0.8492 H 1 OA01 0.0000 5 H3 0.8528 -1.3133 0.0004 H 1 OA01 0.0000 @BOND 1 1 5 1 2 1 4 1 3 1 3 1 4 1 2 1 @SUBSTRUCTURE 1 OA01 1 @COMMENT COMMENT METHOXIDE ANION @MOLECULE AN06A 5 4 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.3097 -0.3471 0.0002 C.3 1 OA01 0.0500 2 S1 3.1352 -0.4075 0.0002 S.3 1 OA01 -1.0500 3 H1 0.9024 0.1722 0.8754 H 1 OA01 0.0000 4 H2 0.9024 0.1718 -0.8752 H 1 OA01 0.0000 5 H3 0.8523 -1.3432 0.0004 H 1 OA01 0.0000 @BOND 1 1 5 1 2 1 4 1 3 1 3 1 4 1 2 1 @SUBSTRUCTURE 1 OA01 1 @COMMENT COMMENT METHYLSULFIDE ANION @MOLECULE AN08A 6 5 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.1297 1.2438 0.0000 S.3 1 AN07 -0.9500 2 C2 0.1656 -0.1794 0.0000 C.2 1 AN07 -0.2000 3 C3 -1.1687 -0.2886 0.0000 C.2 1 AN07 -0.3000 4 H1 0.7219 -1.1153 0.0000 H 1 AN07 0.1500 5 H2 -1.7931 0.5981 0.0000 H 1 AN07 0.1500 6 H3 -1.6471 -1.2590 0.0000 H 1 AN07 0.1500 @BOND 1 1 2 1 2 2 4 1 3 2 3 2 4 3 6 1 5 3 5 1 @SUBSTRUCTURE 1 AN07 1 @COMMENT COMMENT VINYL SULFIDE ANION @MOLECULE AN11A 6 6 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -2.3322 1.9196 -0.0002 N.3 1 AN11 -0.2500 2 N2 -1.0067 2.2029 -0.0001 N.2 1 AN11 -0.5875 3 C3 -0.4223 0.9903 0.0001 C.2 1 AN11 0.5250 4 N4 -1.2953 -0.0344 0.0001 N.2 1 AN11 -0.5875 5 N3 -2.5055 0.5760 -0.0001 N.2 1 AN11 -0.2500 6 H1 0.6477 0.8523 0.0003 H 1 AN11 0.1500 @BOND 1 1 5 1 2 1 2 1 3 2 3 2 4 3 6 1 5 3 4 am 6 4 5 2 @SUBSTRUCTURE 1 AN11 1 @COMMENT COMMENT TETRAZOLE ANION @MOLECULE AN12A 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5750 0.5810 0.0001 C.2 1 AN12 -0.3500 2 C2 -2.9139 0.5574 -0.0001 C.2 1 AN12 -0.3000 3 N1 -0.7297 -0.4647 0.0002 N.3 1 AN12 -0.9500 4 H1 0.2197 -0.0740 0.0004 H 1 AN12 0.1500 5 H2 -1.1544 1.5900 0.0002 H 1 AN12 0.1500 6 H3 -3.4349 -0.3932 -0.0002 H 1 AN12 0.1500 7 H4 -3.4919 1.4714 -0.0001 H 1 AN12 0.1500 @BOND 1 1 5 1 2 1 3 1 3 1 2 2 4 2 7 1 5 2 6 1 6 3 4 1 @SUBSTRUCTURE 1 AN12 1 @COMMENT COMMENT DEPROTONATED VINYLAMINE ANION @MOLECULE HL11A 9 9 1 0 0 SMALL USER_CHARGES @ATOM 1 F1 0.0393 0.0087 0.6979 F 1 HL17 -0.2317 2 C2 -0.9321 0.1111 -0.2794 C.3 1 HL17 0.1317 3 C3 -2.0857 1.0213 -0.0041 C.3 1 HL17 -0.2000 4 C4 -2.2744 -0.4715 0.0271 C.3 1 HL17 -0.2000 5 H1 -0.5102 0.0371 -1.2696 H 1 HL17 0.1000 6 H2 -2.0846 1.5550 0.9384 H 1 HL17 0.1000 7 H3 -2.5052 1.5717 -0.8366 H 1 HL17 0.1000 8 H4 -2.4011 -0.9495 0.9908 H 1 HL17 0.1000 9 H5 -2.8219 -0.9341 -0.7842 H 1 HL17 0.1000 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 2 3 1 5 3 7 1 6 3 6 1 7 3 4 1 8 4 9 1 9 4 8 1 @SUBSTRUCTURE 1 HL17 1 @COMMENT COMMENT CYCLOPROPYL FLUORIDE @MOLECULE HL13A 6 5 1 0 0 SMALL USER_CHARGES @ATOM 1 F1 -1.6503 -1.1206 0.0002 F 1 HL13 -0.1495 2 C2 -0.3926 -0.6449 0.0001 C.2 1 HL13 -0.0005 3 C3 0.6570 -1.4623 0.0000 C.2 1 HL13 -0.3000 4 H1 -0.3765 0.4353 0.0000 H 1 HL13 0.1500 5 H2 0.5150 -2.5373 0.0001 H 1 HL13 0.1500 6 H3 1.6685 -1.0737 -0.0001 H 1 HL13 0.1500 @BOND 1 1 2 1 2 2 4 1 3 2 3 2 4 3 6 1 5 3 5 1 @SUBSTRUCTURE 1 HL13 1 @COMMENT COMMENT VINYL FLUORIDE @MOLECULE NO03A 6 5 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3486 -0.5026 0.1850 C.3 1 NO01 0.3332 2 N1 -0.8698 -0.5122 0.1009 N.2 1 NO01 -0.1714 3 O1 -0.3912 0.6249 0.1762 O.2 1 NO01 -0.1618 4 H1 -2.6368 -1.1077 1.0468 H 1 NO01 0.0000 5 H2 -2.7238 0.5174 0.2977 H 1 NO01 0.0000 6 H3 -2.7369 -0.9478 -0.7332 H 1 NO01 0.0000 @BOND 1 1 6 1 2 1 5 1 3 1 4 1 4 1 2 1 5 2 3 2 @SUBSTRUCTURE 1 NO01 1 @COMMENT COMMENT NITROSOMETHANE @MOLECULE NX02A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.2273 1.9098 -0.0002 C.3 1 NX02 0.0610 2 C2 -2.4844 0.6163 0.0001 C.2 1 NX02 -0.1086 3 N2 -1.1653 0.6307 0.0001 N.1 1 NX02 0.3566 4 N1 -0.0252 0.6432 0.0002 N.2 1 NX02 -0.3700 5 C5 -3.1988 -0.6932 0.0002 C.3 1 NX02 0.0610 6 H1 -3.8608 1.9616 0.8894 H 1 NX02 0.0000 7 H2 -2.5407 2.7607 -0.0003 H 1 NX02 0.0000 8 H3 -3.8607 1.9613 -0.8899 H 1 NX02 0.0000 9 H4 -3.8309 -0.7589 -0.8895 H 1 NX02 0.0000 10 H5 -2.4937 -1.5288 0.0004 H 1 NX02 0.0000 11 H6 -3.8310 -0.7586 0.8899 H 1 NX02 0.0000 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 2 7 3 4 2 8 5 11 1 9 5 10 1 10 5 9 1 @SUBSTRUCTURE 1 NX02 1 @COMMENT COMMENT DIMETHYLDIAZOMETHANE @MOLECULE OC02A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7182 2.4471 0.3061 C.3 1 OC02 0.0610 2 C2 -1.9212 1.1982 0.4956 C.2 1 OC02 0.8280 3 O1 -0.7339 1.2450 0.9980 O.2 1 OC02 -0.4500 4 C4 -2.4779 -0.1311 0.1091 C.3 1 OC02 0.0610 5 H1 -0.4361 2.1582 1.2281 H 1 OC02 0.5000 6 H2 -3.6477 2.3706 0.8760 H 1 OC02 0.0000 7 H3 -2.1530 3.3182 0.6432 H 1 OC02 0.0000 8 H4 -2.9659 2.5585 -0.7526 H 1 OC02 0.0000 9 H5 -2.7139 -0.1283 -0.9580 H 1 OC02 0.0000 10 H6 -1.7493 -0.9159 0.3235 H 1 OC02 0.0000 11 H7 -3.3962 -0.3165 0.6719 H 1 OC02 0.0000 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 4 1 6 2 3 2 7 3 5 1 8 4 11 1 9 4 10 1 10 4 9 1 @SUBSTRUCTURE 1 OC02 1 @COMMENT COMMENT PROTONATED ACETONE @MOLECULE PO02A 5 4 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -0.0819 -0.2172 -0.0001 P 1 PO01 0.8086 2 O1 -0.0657 1.2929 0.0000 O.2 1 PO01 -0.7000 3 H1 -0.7143 -0.8636 1.0830 H 1 PO01 -0.0362 4 H2 -0.7143 -0.8634 -1.0833 H 1 PO01 -0.0362 5 H3 1.1617 -0.8837 -0.0002 H 1 PO01 -0.0362 @BOND 1 1 5 1 2 1 4 1 3 1 3 1 4 1 2 2 @SUBSTRUCTURE 1 PO01 1 @COMMENT COMMENT PHOSPHINE OXIDE @MOLECULE PO05A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C4 0.0120 0.0057 -0.0026 C.3 1 PHNS 0.3557 2 N1 0.0175 -0.0406 1.4481 N.3 1 PHNS -1.1137 3 P1 1.5455 -0.0089 2.2629 P 1 PHNS 1.2380 4 O1 2.3723 1.0873 1.6528 O.2 1 PHNS -0.9500 5 O2 1.2028 -0.0935 3.7246 O.3 1 PHNS -0.9500 6 C11 2.2490 -1.6026 1.7745 C.3 1 PHNS 0.0000 7 H1 -0.6171 -0.6828 1.9155 H 1 PHNS 0.4200 8 HC8 0.6806 0.7846 -0.3758 H 1 PHNS 0.0000 9 HC9 0.3149 -0.9601 -0.4141 H 1 PHNS 0.0000 10 HC10 -1.0009 0.2222 -0.3527 H 1 PHNS 0.0000 11 HC11 1.5752 -2.4181 2.0514 H 1 PHNS 0.0000 12 HC12 2.4209 -1.6368 0.6955 H 1 PHNS 0.0000 13 HC13 3.2061 -1.7516 2.2820 H 1 PHNS 0.0000 @BOND 1 1 10 1 2 1 9 1 3 1 8 1 4 1 2 1 5 2 3 1 6 2 7 1 7 3 4 2 8 3 5 1 9 3 6 1 10 6 13 1 11 6 12 1 12 6 11 1 @SUBSTRUCTURE 1 PHNS 1 @COMMENT COMMENT METHYL-NHPO2-METHYL ANION, CPNH GAUCHE @MOLECULE PR01A 4 3 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -0.0003 -0.0003 -0.0003 P 1 PR01 -0.2880 2 H2 0.0020 0.0022 1.4147 H 1 PR01 0.0960 3 H3 1.4102 0.0022 -0.1129 H 1 PR01 0.0960 4 H4 -0.1225 1.4049 -0.1129 H 1 PR01 0.0960 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 @SUBSTRUCTURE 1 PR01 1 @COMMENT COMMENT PHOSPHINE @MOLECULE PR02A 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5373 0.3664 0.0169 C.3 1 PR02 0.1669 2 P1 -0.7617 0.5374 0.4447 P 1 PR02 -0.3589 3 H1 -0.4352 1.5216 -0.5181 H 1 PR02 0.0960 4 H2 -0.2844 -0.5586 -0.3125 H 1 PR02 0.0960 5 H3 -2.6632 0.2505 -1.0632 H 1 PR02 0.0000 6 H4 -2.9672 -0.5095 0.5104 H 1 PR02 0.0000 7 H5 -3.0949 1.2511 0.3364 H 1 PR02 0.0000 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 4 1 @SUBSTRUCTURE 1 PR02 1 @COMMENT COMMENT METHYLPHOSPHINE @MOLECULE PR03A 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5744 0.3212 0.0331 C.3 1 PR02 0.1669 2 P1 -0.8167 0.3610 0.5598 P 1 PR02 -0.0517 3 CL1 -0.1344 1.9820 -0.5888 CL 1 PR02 -0.2112 4 H2 -0.3475 -0.6703 -0.2878 H 1 PR02 0.0960 5 H3 -2.6620 0.3166 -1.0573 H 1 PR02 0.0000 6 H4 -3.0608 -0.5807 0.4156 H 1 PR02 0.0000 7 H5 -3.1141 1.1898 0.4210 H 1 PR02 0.0000 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 4 1 6 2 3 1 @SUBSTRUCTURE 1 PR02 1 @COMMENT COMMENT METHYLCHLOROPHOSPHINE @MOLECULE PR04A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6544 2.3975 0.3126 C.3 1 PR04 0.0610 2 C2 -1.8499 1.1289 0.5496 C.2 1 PR04 0.1254 3 P1 -0.2598 1.1239 1.2898 P 1 PR04 -0.3432 4 C4 -2.5328 -0.1517 0.0926 C.3 1 PR04 0.0610 5 H1 -0.1645 2.5299 1.4868 H 1 PR04 0.0958 6 H2 -3.6053 2.3240 0.8483 H 1 PR04 0.0000 7 H3 -2.1221 3.2875 0.6571 H 1 PR04 0.0000 8 H4 -2.8572 2.4983 -0.7576 H 1 PR04 0.0000 9 H5 -2.7335 -0.0878 -0.9809 H 1 PR04 0.0000 10 H6 -1.9126 -1.0309 0.2860 H 1 PR04 0.0000 11 H7 -3.4817 -0.2622 0.6254 H 1 PR04 0.0000 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 4 1 6 2 3 2 7 3 5 1 8 4 11 1 9 4 10 1 10 4 9 1 @SUBSTRUCTURE 1 PR04 1 @COMMENT COMMENT (CH3)2C=PH @MOLECULE SI02A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 -0.5924 0.4082 0.0003 SI 1 SI01 0.6805 2 C1 -0.5929 2.2526 0.0003 C.3 1 SI01 -0.0805 3 H2 0.1037 -0.1082 -1.2054 H 1 SI01 -0.2000 4 H3 0.1039 -0.1082 1.2059 H 1 SI01 -0.2000 5 H4 -1.9844 -0.1087 0.0004 H 1 SI01 -0.2000 6 H1 -1.1032 2.6481 -0.8833 H 1 SI01 0.0000 7 H5 -1.1031 2.6481 0.8839 H 1 SI01 0.0000 8 H6 0.4272 2.6485 0.0002 H 1 SI01 0.0000 @BOND 1 1 5 1 2 1 4 1 3 1 3 1 4 1 2 1 5 2 8 1 6 2 7 1 7 2 6 1 @SUBSTRUCTURE 1 SI01 1 @COMMENT COMMENT METHYLSILANE @MOLECULE SI03A 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 -0.6158 0.4454 0.0281 SI 1 SI01 0.7779 2 C1 -0.6148 2.2915 0.0378 C.3 1 SI01 -0.0805 3 O1 0.1525 -0.1941 -1.2967 O.3 1 SI01 -0.6974 4 H3 0.0381 -0.0740 1.2506 H 1 SI01 -0.2000 5 H4 -2.0128 -0.0440 -0.0047 H 1 SI01 -0.2000 6 H1 -1.1072 2.6919 -0.8537 H 1 SI01 0.0000 7 H5 -1.1425 2.6819 0.9133 H 1 SI01 0.0000 8 H6 0.4055 2.6863 0.0605 H 1 SI01 0.0000 9 H2 -0.3284 -0.1377 -2.1369 H 1 SI01 0.4000 @BOND 1 1 5 1 2 1 4 1 3 1 3 1 4 1 2 1 5 2 8 1 6 2 7 1 7 2 6 1 8 3 9 1 @SUBSTRUCTURE 1 SI01 1 @COMMENT COMMENT METHYL HYDROXYL SILANE @MOLECULE SO07A 22 22 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0024 0.0850 0.0247 C.2 1 SO07 -0.1500 2 C2 0.0171 -0.0497 1.4118 C.2 1 SO07 -0.1500 3 C3 1.2360 -0.1090 2.0897 C.2 1 SO07 -0.1500 4 C4 2.4442 -0.0286 1.3824 C.2 1 SO07 0.0862 5 C5 2.4172 0.0961 -0.0140 C.2 1 SO07 -0.1500 6 C6 1.1943 0.1537 -0.6879 C.2 1 SO07 -0.1500 7 C7 3.7149 -0.0741 2.1582 C.2 1 SO07 0.7201 8 N1 4.8276 0.4973 1.5296 N.3 1 SO07 -0.7943 9 S1 6.3811 0.4296 2.1022 S.1 1 SO07 1.3328 10 O1 7.1379 1.2724 1.1983 O.2 1 SO07 -0.6500 11 O2 6.7497 -0.9518 2.3067 O.2 1 SO07 -0.6500 12 C13 6.2892 1.2718 3.6706 C.3 1 SO07 0.1052 13 H1 4.7365 1.0966 0.7162 H 1 SO07 0.4200 14 O3 3.7518 -0.5345 3.2878 O.2 1 SO07 -0.5700 15 H2 -0.9526 0.1260 -0.5032 H 1 SO07 0.1500 16 H3 -0.9166 -0.1127 1.9660 H 1 SO07 0.1500 17 H4 1.2385 -0.2182 3.1731 H 1 SO07 0.1500 18 H5 3.3305 0.1140 -0.6020 H 1 SO07 0.1500 19 H6 1.1735 0.2411 -1.7721 H 1 SO07 0.1500 20 H7 5.7158 0.6724 4.3776 H 1 SO07 0.0000 21 H8 7.3097 1.3940 4.0411 H 1 SO07 0.0000 22 H9 5.8337 2.2522 3.5196 H 1 SO07 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 15 1 4 2 3 1 5 2 16 1 6 3 4 2 7 3 17 1 8 4 5 1 9 4 7 1 10 5 6 2 11 5 18 1 12 6 19 1 13 7 8 am 14 7 14 2 15 8 9 1 16 8 13 1 17 9 10 2 18 9 11 2 19 9 12 1 20 12 20 1 21 12 21 1 22 12 22 1 @SUBSTRUCTURE 1 SO07 1 @COMMENT COMMENT PHENYL-C(=O)-NHSO2-METHYL, CSNC G @MOLECULE SO12A 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.0034 0.0000 0.0027 S.1 1 SULF 1.6674 2 O2 0.0100 0.0074 1.6069 O.3 1 SULF -0.6837 3 O3 1.5762 -0.0073 -0.3127 O.3 1 SULF -0.6837 4 O4 -0.5074 -1.2711 -0.4434 O.2 1 SULF -0.6500 5 O5 -0.5363 1.2710 -0.4082 O.2 1 SULF -0.6500 6 H6 0.0787 0.9424 1.8912 H 1 SULF 0.5000 7 H7 1.8686 -0.9423 -0.3023 H 1 SULF 0.5000 @BOND 1 1 5 2 2 1 4 2 3 1 3 1 4 1 2 1 5 2 6 1 6 3 7 1 @SUBSTRUCTURE 1 SULF 1 @COMMENT COMMENT SULFURIC ACID, C2 @MOLECULE SO15A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C2 -2.7851 -0.6573 0.7335 C.3 1 SO14 0.1052 2 S1 -1.5409 -0.6186 2.0068 S.1 1 SO14 0.7349 3 O2 -0.4923 -1.4902 1.4840 O.2 1 SO14 -0.6500 4 O1 -2.2449 -1.1169 3.1852 O.2 1 SO14 -0.6500 5 N1 -1.2136 0.9410 2.0018 N.3 1 SO14 -0.4901 6 C1 -0.1910 1.2925 2.9782 C.3 1 SO14 -0.0500 7 H2 -3.1202 -1.6907 0.6150 H 1 SO14 0.0000 8 H3 -3.6288 -0.0311 1.0327 H 1 SO14 0.0000 9 H4 -2.3534 -0.3027 -0.2053 H 1 SO14 0.0000 10 H1 0.7670 0.7937 2.7891 H 1 SO14 0.0000 11 H5 0.0127 2.3692 2.9518 H 1 SO14 0.0000 12 H6 -0.4885 1.0611 4.0078 H 1 SO14 0.0000 @BOND 1 1 9 1 2 1 8 1 3 1 7 1 4 1 2 1 5 2 5 1 6 2 4 2 7 2 3 2 8 5 6 1 9 6 12 1 10 6 11 1 11 6 10 1 @SUBSTRUCTURE 1 SO14 1 @COMMENT COMMENT METHYL-SO2-NH(-)-METHYL ANION @MOLECULE SO16A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5543 1.1987 -0.0673 C.3 1 SO16 0.0610 2 C2 -1.6194 0.0284 -0.1580 C.2 1 SO16 0.1970 3 S1 -0.0087 0.2364 -0.3895 S.1 1 SO16 0.1810 4 O1 0.4159 1.6599 -0.4968 O.2 1 SO16 -0.5000 5 C5 -2.1749 -1.3600 -0.0336 C.3 1 SO16 0.0610 6 H1 -3.0618 1.1738 0.9016 H 1 SO16 0.0000 7 H2 -2.0458 2.1598 -0.1707 H 1 SO16 0.0000 8 H3 -3.3068 1.1144 -0.8569 H 1 SO16 0.0000 9 H4 -2.9151 -1.5210 -0.8229 H 1 SO16 0.0000 10 H5 -1.3998 -2.1269 -0.1157 H 1 SO16 0.0000 11 H6 -2.6699 -1.4615 0.9366 H 1 SO16 0.0000 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 2 7 3 4 2 8 5 11 1 9 5 10 1 10 5 9 1 @SUBSTRUCTURE 1 SO16 1 @COMMENT COMMENT (CH3)2C=S=O @MOLECULE SO18A 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 H2 -2.3136 0.8190 -0.0157 H 1 SO16 0.0000 2 C2 -1.5827 0.0283 -0.2042 C.3 1 SO16 0.0877 3 S1 -0.0797 0.4009 0.7813 S.1 1 SO16 0.2123 4 O1 0.3257 1.7274 0.1836 O.2 1 SO16 -0.6000 5 H1 -2.0042 -0.9282 0.1154 H 1 SO16 0.0000 6 S2 1.0637 -1.1910 0.2121 S.2 1 SO16 -0.7000 7 H7 -1.3421 0.0060 -1.2704 H 1 SO16 0.0000 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 2 5 1 5 3 4 2 6 3 6 2 @SUBSTRUCTURE 1 SO16 1 @COMMENT COMMENT METHYLTHIOSULFINATE ANION @MOLECULE BRMW1 4 2 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -2.4840 1.0537 4.4872 O.3 1 NAPW -0.8600 2 H3 -2.2908 1.7885 3.8669 H 1 NAPW 0.4300 3 H4 -1.6618 0.5568 4.2896 H 1 NAPW 0.4300 4 BR1 0.0690 1.6518 2.4310 BR 1 NAPW -1.0000 @BOND 1 1 3 1 2 1 2 1 @SUBSTRUCTURE 1 NAPW 1 @COMMENT COMMENT OH2 ... BR- DIMER @MOLECULE CA2PW3 10 6 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -1.9504 -0.6883 4.1275 O.3 1 NAPW -0.8600 2 H3 -2.5306 -1.0551 3.4072 H 1 NAPW 0.4300 3 H4 -2.5616 -0.9449 4.8694 H 1 NAPW 0.4300 4 O3 0.4887 2.1549 5.5051 O.3 1 NAPW -0.8600 5 H6 1.2864 2.4282 6.0333 H 1 NAPW 0.4300 6 H5 -0.0770 2.9175 5.8026 H 1 NAPW 0.4300 7 O4 1.7351 -0.3269 2.6384 O.3 1 NAPW -0.8600 8 H8 2.3990 0.1645 2.0836 H 1 NAPW 0.4300 9 H7 2.0307 -1.2308 2.3459 H 1 NAPW 0.4300 10 CA1 0.0911 0.3799 4.0903 CA 1 NAPW 2.0000 @BOND 1 1 2 1 2 1 3 1 3 4 5 1 4 4 6 1 5 7 8 1 6 7 9 1 @SUBSTRUCTURE 1 NAPW 1 @COMMENT COMMENT CALCIUM +2 CATION PLUS 3 WATERS @MOLECULE CLMW1 4 2 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -2.4761 1.0479 4.4860 O.3 1 NAPW -0.8600 2 H3 -2.4125 1.8377 3.9121 H 1 NAPW 0.4300 3 H4 -1.6170 0.6691 4.1852 H 1 NAPW 0.4300 4 CL1 -0.0428 1.6251 2.5211 CL 1 NAPW -1.0000 @BOND 1 1 2 1 2 1 3 1 @SUBSTRUCTURE 1 NAPW 1 @COMMENT COMMENT OH2 ... CL- @MOLECULE CU1PW1 4 2 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -1.9861 -0.7088 4.1281 O.3 1 NAPW -0.8600 2 H3 -2.5426 -1.0556 3.3951 H 1 NAPW 0.4300 3 H4 -2.5672 -0.9578 4.8815 H 1 NAPW 0.4300 4 CU1 -0.0086 0.3270 4.0927 CU 1 NAPW 1.0000 @BOND 1 1 3 1 2 1 2 1 @SUBSTRUCTURE 1 NAPW 1 @COMMENT COMMENT CU+ ... WATER DIMER @MOLECULE CU2PW3 10 6 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -1.6936 -0.5554 4.1229 O.3 1 NAPW -0.8600 2 H3 -2.2901 -0.9132 3.4039 H 1 NAPW 0.4300 3 H4 -2.3072 -0.8312 4.8633 H 1 NAPW 0.4300 4 O3 0.4383 1.9311 5.3290 O.3 1 NAPW -0.8600 5 H6 1.2301 2.2050 5.8756 H 1 NAPW 0.4300 6 H5 -0.1183 2.7092 5.6214 H 1 NAPW 0.4300 7 O4 1.5296 -0.2382 2.8219 O.3 1 NAPW -0.8600 8 H8 2.1903 0.2483 2.2495 H 1 NAPW 0.4300 9 H7 1.8439 -1.1432 2.5338 H 1 NAPW 0.4300 10 CU1 0.0914 0.3792 4.0912 CU 1 NAPW 2.0000 @BOND 1 1 2 1 2 1 3 1 3 4 5 1 4 4 6 1 5 7 8 1 6 7 9 1 @SUBSTRUCTURE 1 NAPW 1 @COMMENT COMMENT COPPER +2 CATION PLUS 3 WATERS @MOLECULE FE2PW3 10 6 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -1.7308 -0.5750 4.1235 O.3 1 NAPW -0.8600 2 H3 -2.3247 -0.9341 3.4043 H 1 NAPW 0.4300 3 H4 -2.3440 -0.8479 4.8641 H 1 NAPW 0.4300 4 O3 0.4455 1.9635 5.3548 O.3 1 NAPW -0.8600 5 H6 1.2381 2.2374 5.8987 H 1 NAPW 0.4300 6 H5 -0.1125 2.7392 5.6479 H 1 NAPW 0.4300 7 O4 1.5597 -0.2511 2.7954 O.3 1 NAPW -0.8600 8 H8 2.2208 0.2362 2.2257 H 1 NAPW 0.4300 9 H7 1.8712 -1.1559 2.5067 H 1 NAPW 0.4300 10 FE1 0.0915 0.3791 4.0912 FE 1 NAPW 2.0000 @BOND 1 1 3 1 2 1 2 1 3 4 6 1 4 4 5 1 5 7 9 1 6 7 8 1 @SUBSTRUCTURE 1 NAPW 1 @COMMENT COMMENT IRON+2 CATION PLUS 3 WATERS @MOLECULE FE3PW3 10 6 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -1.6268 -0.5207 4.1217 O.3 1 NAPW -0.8600 2 H3 -2.2645 -0.8978 3.4169 H 1 NAPW 0.4300 3 H4 -2.2801 -0.8196 4.8493 H 1 NAPW 0.4300 4 O3 0.4253 1.8728 5.2830 O.3 1 NAPW -0.8600 5 H6 1.2119 2.1860 5.8564 H 1 NAPW 0.4300 6 H5 -0.1106 2.6821 5.6049 H 1 NAPW 0.4300 7 O4 1.4759 -0.2151 2.8694 O.3 1 NAPW -0.8600 8 H8 2.1651 0.2446 2.2700 H 1 NAPW 0.4300 9 H7 1.8269 -1.1211 2.5507 H 1 NAPW 0.4300 10 FE1 0.0915 0.3790 4.0914 FE 1 NAPW 3.0000 @BOND 1 1 3 1 2 1 2 1 3 4 6 1 4 4 5 1 5 7 9 1 6 7 8 1 @SUBSTRUCTURE 1 NAPW 1 @COMMENT COMMENT IRON +3 CATION PLUS 3 WATERS @MOLECULE FMW1 4 2 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -2.4567 1.0512 4.4711 O.3 1 NAPW -0.8600 2 H3 -2.3017 1.8010 3.8662 H 1 NAPW 0.4300 3 H4 -1.5916 0.6231 4.1995 H 1 NAPW 0.4300 4 F1 -0.1828 0.8786 3.1161 F 1 NAPW -1.0000 @BOND 1 1 2 1 2 1 3 1 @SUBSTRUCTURE 1 NAPW 1 @COMMENT COMMENT OH2 ... F- DIMER @MOLECULE H3OPW1 7 5 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -1.8222 -0.6848 4.2326 O.3 1 NAPW -0.8600 2 H3 -2.1840 -0.8919 3.3382 H 1 NAPW 0.4300 3 H4 -2.5431 -1.0883 4.7700 H 1 NAPW 0.4300 4 O1 0.2986 0.5107 4.7579 O.3 1 NAPW -0.7019 5 H1 -0.5458 0.0343 4.4561 H 1 NAPW 0.5673 6 H2 0.0210 1.2911 5.2954 H 1 NAPW 0.5673 7 H5 0.8197 -0.1284 5.3010 H 1 NAPW 0.5673 @BOND 1 1 2 1 2 1 3 1 3 4 7 1 4 4 6 1 5 4 5 1 @SUBSTRUCTURE 1 NAPW 1 @COMMENT COMMENT H3O+ ... WATER DIMER @MOLECULE KPW1 4 2 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -1.9896 -0.7106 4.1282 O.3 1 NAPW -0.8600 2 H3 -2.5391 -1.0540 3.3925 H 1 NAPW 0.4300 3 H4 -2.5638 -0.9559 4.8840 H 1 NAPW 0.4300 4 K1 0.3233 0.5010 4.0868 K 1 NAPW 1.0000 @BOND 1 1 3 1 2 1 2 1 @SUBSTRUCTURE 1 NAPW 1 @COMMENT COMMENT K+ ... WATER DIMER @MOLECULE LIPW1 4 2 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -1.9065 -0.6669 4.1267 O.3 1 NAPW -0.8600 2 H3 -2.4730 -1.0186 3.3969 H 1 NAPW 0.4300 3 H4 -2.4976 -0.9212 4.8771 H 1 NAPW 0.4300 4 LI1 -0.2880 0.1804 4.0978 LI 1 NAPW 1.0000 @BOND 1 1 3 1 2 1 2 1 @SUBSTRUCTURE 1 NAPW 1 @COMMENT COMMENT LI+ ... WATER DIMER @MOLECULE MG2PW3 10 6 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -1.5939 -0.5034 4.1212 O.3 1 NAPW -0.8600 2 H3 -2.1976 -0.8577 3.4028 H 1 NAPW 0.4300 3 H4 -2.2087 -0.7872 4.8611 H 1 NAPW 0.4300 4 O3 0.4189 1.8443 5.2601 O.3 1 NAPW -0.8600 5 H6 1.2084 2.1189 5.8144 H 1 NAPW 0.4300 6 H5 -0.1339 2.6292 5.5507 H 1 NAPW 0.4300 7 O4 1.4494 -0.2037 2.8928 O.3 1 NAPW -0.8600 8 H8 2.1090 0.2806 2.3127 H 1 NAPW 0.4300 9 H7 1.7716 -1.1093 2.6063 H 1 NAPW 0.4300 10 MG1 0.0915 0.3791 4.0913 MG 1 NAPW 2.0000 @BOND 1 1 2 1 2 1 3 1 3 4 5 1 4 4 6 1 5 7 8 1 6 7 9 1 @SUBSTRUCTURE 1 NAPW 1 @COMMENT COMMENT MAGNESIUM +2 CATION PLUS 3 WATERS @MOLECULE NAPW 4 2 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -1.9111 -0.6693 4.1268 O.3 1 NAPW -0.8600 2 H3 -2.4681 -1.0162 3.3939 H 1 NAPW 0.4300 3 H4 -2.4927 -0.9184 4.8800 H 1 NAPW 0.4300 4 NA1 0.0487 0.3567 4.0917 NA 1 NAPW 1.0000 @BOND 1 1 3 1 2 1 2 1 @SUBSTRUCTURE 1 NAPW 1 @COMMENT COMMENT NA+ ... WATER DIMER @MOLECULE OHMW1 5 3 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -1.6663 0.7572 2.5211 O.3 1 NAPW -0.8600 2 H3 -0.9618 1.2378 3.0556 H 1 NAPW 0.4300 3 H4 -0.9938 0.4643 1.8776 H 1 NAPW 0.4300 4 O1 0.7612 1.5971 3.1101 O.3 1 NAPW -1.1130 5 H1 1.6247 1.9513 3.4048 H 1 NAPW 0.1130 @BOND 1 1 3 1 2 1 2 1 3 4 5 1 @SUBSTRUCTURE 1 NAPW 1 @COMMENT COMMENT OH2 ... OH- @MOLECULE ZN2PW3 10 6 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -1.7163 -0.5675 4.1233 O.3 1 NAPW -0.8600 2 H3 -2.3112 -0.9260 3.4041 H 1 NAPW 0.4300 3 H4 -2.3297 -0.8415 4.8638 H 1 NAPW 0.4300 4 O3 0.4427 1.9508 5.3449 O.3 1 NAPW -0.8600 5 H6 1.2349 2.2247 5.8899 H 1 NAPW 0.4300 6 H5 -0.1148 2.7274 5.6378 H 1 NAPW 0.4300 7 O4 1.5481 -0.2461 2.8058 O.3 1 NAPW -0.8600 8 H8 2.2090 0.2409 2.2351 H 1 NAPW 0.4300 9 H7 1.8607 -1.1509 2.5173 H 1 NAPW 0.4300 10 ZN1 0.0915 0.3791 4.0913 ZN 1 NAPW 2.0000 @BOND 1 1 2 1 2 1 3 1 3 4 5 1 4 4 6 1 5 7 8 1 6 7 9 1 @SUBSTRUCTURE 1 NAPW 1 @COMMENT COMMENT ZINC +2 CATION PLUS 3 WATERS @MOLECULE ERULE_01 14 14 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -0.7620 1.0442 0.8595 S.3 1 ER01 -0.2130 2 N2 0.7445 1.6830 0.4925 N.3 1 ER01 -0.6470 3 N4 1.3456 -0.5534 0.7395 N.3 1 ER01 -0.9000 4 C3 1.6616 0.6614 0.0007 C.3 1 ER01 0.5400 5 C5 -0.1187 -0.6717 0.7670 C.3 1 ER01 0.5000 6 C8 -0.5723 -1.4942 1.9606 C.3 1 ER01 0.0000 7 H3 2.7026 0.9580 0.1625 H 1 ER01 0.0000 8 H4 -0.4787 -1.1197 -0.1661 H 1 ER01 0.0000 9 H8 1.1520 2.0375 1.3577 H 1 ER01 0.3600 10 H9 1.7454 -1.3591 0.2673 H 1 ER01 0.3600 11 H1 -1.6647 -1.5711 1.9936 H 1 ER01 0.0000 12 H2 -0.1741 -2.5134 1.8991 H 1 ER01 0.0000 13 H5 -0.2327 -1.0642 2.9102 H 1 ER01 0.0000 14 H6 1.5191 0.5103 -1.0764 H 1 ER01 0.0000 @BOND 1 1 2 1 2 2 4 1 3 3 4 1 4 5 1 1 5 6 5 1 6 3 5 1 7 4 7 1 8 5 8 1 9 2 9 1 10 3 10 1 11 6 11 1 12 6 12 1 13 6 13 1 14 4 14 1 @SUBSTRUCTURE 1 ER01 1 @COMMENT @MOLECULE ERULE_02 11 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C14 -0.0013 -1.2611 0.1723 C.3 1 ER02 0.2300 2 C15 -0.6874 -1.2595 1.5269 C.3 1 ER02 0.2700 3 N3 0.2587 -0.6650 2.4820 N.3 1 ER02 -0.6300 4 N4 1.5031 -1.3490 2.2430 N.3 1 ER02 -0.3770 5 S1 1.7496 -1.4452 0.6095 S.3 1 ER02 -0.2130 6 H23 0.3652 0.3270 2.2558 H 1 ER02 0.3600 7 H24 2.2933 -0.9254 2.7391 H 1 ER02 0.3600 8 H1 -0.1383 -0.3084 -0.3482 H 1 ER02 0.0000 9 H2 -0.3427 -2.0815 -0.4641 H 1 ER02 0.0000 10 H3 -0.9441 -2.2805 1.8391 H 1 ER02 0.0000 11 H4 -1.6219 -0.6896 1.4967 H 1 ER02 0.0000 @BOND 1 1 2 1 2 3 2 1 3 4 3 1 4 5 1 1 5 4 5 1 6 3 6 1 7 4 7 1 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 @SUBSTRUCTURE 1 ER02 1 @COMMENT @MOLECULE ERULE_03 19 18 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -0.1064 -1.0239 -0.0614 P 1 ER03 -0.4989 2 SI1 0.1434 -0.9550 2.1661 SI 1 ER03 0.4775 3 C1 -0.5728 -2.5325 2.8456 C.3 1 ER03 -0.0805 4 C2 1.9556 -0.8342 2.5576 C.3 1 ER03 -0.0805 5 C3 -0.7836 0.5245 2.8015 C.3 1 ER03 -0.0805 6 C4 0.7778 0.4989 -0.5693 C.3 1 ER03 0.1669 7 H2 0.9150 -1.9560 -0.3595 H 1 ER03 0.0960 8 H1 -0.0518 -3.4081 2.4462 H 1 ER03 0.0000 9 H3 -0.4843 -2.5598 3.9361 H 1 ER03 0.0000 10 H4 -1.6338 -2.6264 2.5942 H 1 ER03 0.0000 11 H5 2.3828 0.1047 2.1929 H 1 ER03 0.0000 12 H6 2.1207 -0.8738 3.6389 H 1 ER03 0.0000 13 H7 2.5154 -1.6587 2.1052 H 1 ER03 0.0000 14 H8 -1.8438 0.4732 2.5350 H 1 ER03 0.0000 15 H9 -0.7170 0.5847 3.8923 H 1 ER03 0.0000 16 H10 -0.3776 1.4546 2.3921 H 1 ER03 0.0000 17 H11 1.8014 0.5295 -0.1857 H 1 ER03 0.0000 18 H12 0.8361 0.5415 -1.6613 H 1 ER03 0.0000 19 H13 0.2505 1.3955 -0.2304 H 1 ER03 0.0000 @BOND 1 1 2 1 2 2 3 1 3 4 2 1 4 5 2 1 5 6 1 1 6 1 7 1 7 3 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 6 19 1 @SUBSTRUCTURE 1 ER03 1 @COMMENT @MOLECULE ERULE_04 10 10 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 2.0797 0.7207 0.7247 CL 1 ER04 -0.2900 2 C1 0.7975 -0.1234 1.6137 C.3 1 ER04 0.5600 3 N1 1.3196 -1.4530 1.9201 N.3 1 ER04 -0.6470 4 S1 0.2145 -2.6741 2.1528 S.3 1 ER04 0.0170 5 S2 -1.4082 -1.5635 1.5751 S.3 1 ER04 -0.2300 6 C2 -0.4658 -0.2488 0.7699 C.3 1 ER04 0.2300 7 H1 0.6066 0.4338 2.5383 H 1 ER04 0.0000 8 H2 -1.0395 0.6826 0.7552 H 1 ER04 0.0000 9 H9 1.9662 -1.7082 1.1742 H 1 ER04 0.3600 10 H3 -0.2564 -0.5468 -0.2635 H 1 ER04 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 2 1 7 2 7 1 8 6 8 1 9 3 9 1 10 6 10 1 @SUBSTRUCTURE 1 ER04 1 @COMMENT @MOLECULE ERULE_05 6 6 1 0 0 SMALL USER_CHARGES @ATOM 1 P2 1.1394 -1.5231 0.1456 P 1 ER05 -0.0960 2 P3 -0.6320 -0.5721 1.2220 P 1 ER05 -0.0960 3 P4 0.4189 -2.3830 2.1312 P 1 ER05 -0.0960 4 H1 0.4020 -2.3792 -0.7071 H 1 ER05 0.0960 5 H2 0.0803 0.4295 1.9239 H 1 ER05 0.0960 6 H3 1.3035 -1.6783 2.9821 H 1 ER05 0.0960 @BOND 1 1 2 1 2 2 3 1 3 3 1 1 4 1 4 1 5 2 5 1 6 3 6 1 @SUBSTRUCTURE 1 ER05 1 @COMMENT @MOLECULE ERULE_06 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0397 -1.9490 1.8739 C.3 1 ER06 0.2700 2 C8 -0.0918 -0.2055 0.2263 C.3 1 ER06 0.2700 3 F1 1.8506 -0.6592 1.4319 F 1 ER06 -0.0640 4 N1 0.4724 -0.6376 1.4983 N.3 1 ER06 -0.4760 5 H1 0.1838 -0.8855 -0.5864 H 1 ER06 0.0000 6 H2 -1.1831 -0.1352 0.2800 H 1 ER06 0.0000 7 H3 0.2892 0.7897 -0.0233 H 1 ER06 0.0000 8 H14 0.2384 -2.7132 1.1408 H 1 ER06 0.0000 9 H4 -1.1294 -1.9338 1.9796 H 1 ER06 0.0000 10 H5 0.3797 -2.2418 2.8415 H 1 ER06 0.0000 @BOND 1 3 4 1 2 4 1 1 3 2 4 1 4 2 5 1 5 2 6 1 6 2 7 1 7 1 8 1 8 1 9 1 9 1 10 1 @SUBSTRUCTURE 1 ER06 1 @COMMENT @MOLECULE ERULE_07 14 15 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.8013 -0.9902 1.1526 N.3 1 ER07 -0.5860 2 N2 -0.2942 -2.0078 0.5913 N.3 1 ER07 -0.9000 3 C1 1.1658 -2.1740 0.5670 C.3 1 ER07 0.5400 4 C2 -0.5672 -1.0537 1.6714 C.3 1 ER07 0.3650 5 C3 0.6956 -0.2665 1.7721 C.3 1 ER07 -0.0370 6 C4 1.4042 0.2841 0.5561 C.3 1 ER07 -0.0420 7 H1 0.9190 0.2702 -0.4112 H 1 ER07 0.1000 8 H2 2.0975 1.1036 0.7035 H 1 ER07 0.1000 9 H5 1.4341 -3.0526 1.1642 H 1 ER07 0.0000 10 H6 -0.7636 -1.5908 2.6053 H 1 ER07 0.0000 11 H7 0.8730 0.1817 2.7392 H 1 ER07 0.1000 12 H11 -0.5495 -1.5613 -0.2865 H 1 ER07 0.3600 13 H8 1.5185 -2.3507 -0.4552 H 1 ER07 0.0000 14 H10 -1.4292 -0.4219 1.4381 H 1 ER07 0.0000 @BOND 1 1 3 1 2 2 3 1 3 4 2 1 4 5 1 1 5 6 1 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 8 1 10 3 9 1 11 4 10 1 12 5 11 1 13 2 12 1 14 3 13 1 15 4 14 1 @SUBSTRUCTURE 1 ER07 1 @COMMENT @MOLECULE ERULE_08 13 13 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -0.1208 -0.3892 1.2878 N.3 1 ER08 -0.4796 2 N2 1.2957 -0.2590 1.0257 N.3 1 ER08 -0.5696 3 C1 1.2571 -1.4088 0.0997 C.3 1 ER08 0.2096 4 C2 -0.1376 -1.7445 0.6911 C.3 1 ER08 0.2096 5 C5 -0.3273 -0.4735 2.7355 C.3 1 ER08 0.2700 6 H1 1.4895 0.6338 0.5651 H 1 ER08 0.3600 7 H2 -0.1732 0.5102 3.1931 H 1 ER08 0.0000 8 H3 -1.3604 -0.7701 2.9473 H 1 ER08 0.0000 9 H4 0.3411 -1.1876 3.2332 H 1 ER08 0.0000 10 H5 2.0318 -2.1612 0.2693 H 1 ER08 0.0000 11 H6 1.2447 -1.1252 -0.9583 H 1 ER08 0.0000 12 H7 -0.1330 -2.5873 1.3928 H 1 ER08 0.0000 13 H8 -0.9234 -1.9038 -0.0535 H 1 ER08 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 1 1 5 5 1 1 6 6 2 1 7 5 7 1 8 5 8 1 9 5 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 @SUBSTRUCTURE 1 ER08 1 @COMMENT