@MOLECULE AM02A 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.5889 2 C2 0.0000 0.0000 1.2257 C.2 1 AM02 0.5274 3 N3 1.1161 0.0000 2.0036 N.3 1 AM02 -0.7441 4 C4 1.1181 -0.0004 3.4502 C.3 1 AM02 -0.2795 5 H5 -0.9287 0.0001 1.8265 H 1 AM02 0.1466 6 H6 1.9957 0.0001 1.4998 H 1 AM02 0.3949 7 H7 0.0835 0.0002 3.7982 H 1 AM02 0.1810 8 H8 1.6126 -0.8906 3.8492 H 1 AM02 0.1813 9 H9 1.6136 0.8890 3.8497 H 1 AM02 0.1813 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, CIS @MOLECULE AM02B 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.5892 2 C2 0.0000 0.0000 1.2270 C.2 1 AM02 0.5163 3 N3 1.1096 0.0000 2.0137 N.3 1 AM02 -0.7517 4 C4 2.4511 0.0015 1.4648 C.3 1 AM02 -0.2901 5 H5 -0.9311 -0.0010 1.8217 H 1 AM02 0.1552 6 H6 0.9816 0.0000 3.0163 H 1 AM02 0.3835 7 H7 3.0106 -0.8777 1.7945 H 1 AM02 0.1715 8 H8 2.3517 -0.0222 0.3806 H 1 AM02 0.2328 9 H9 2.9954 0.9037 1.7561 H 1 AM02 0.1717 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, TRANS @MOLECULE AM02J 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.5871 2 C2 0.0000 0.0000 1.2279 C.2 1 AM02 0.5097 3 N3 1.1250 0.0000 1.9855 N.3 1 AM02 -0.7510 4 C4 2.4343 0.0019 1.3603 C.3 1 AM02 -0.2701 5 H5 -0.9265 -0.0003 1.8300 H 1 AM02 0.1570 6 H6 1.0416 0.0021 2.9919 H 1 AM02 0.3882 7 H7 2.5590 -0.8811 0.7296 H 1 AM02 0.1934 8 H8 2.5595 0.8885 0.7346 H 1 AM02 0.1930 9 H9 3.1957 -0.0005 2.1399 H 1 AM02 0.1669 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL ACETAMIDE H8-C4-N3-C2 = 60 @MOLECULE AM02K 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.5872 2 C2 0.0000 0.0000 1.2272 C.2 1 AM02 0.5126 3 N3 1.1159 0.0000 2.0037 N.3 1 AM02 -0.7492 4 C4 2.4431 -0.0838 1.4254 C.3 1 AM02 -0.2827 5 H5 -0.9292 0.0205 1.8247 H 1 AM02 0.1561 6 H6 1.0021 -0.0960 3.0035 H 1 AM02 0.3837 7 H7 2.7743 -1.1204 1.3088 H 1 AM02 0.1742 8 H8 2.4090 0.3822 0.4415 H 1 AM02 0.2217 9 H9 3.1528 0.4519 2.0577 H 1 AM02 0.1707 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYLAMIDE H8-C4-N3-C2 = 30 DEG @MOLECULE AM02L 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.5893 2 C2 0.0000 0.0000 1.2271 C.2 1 AM02 0.5163 3 N3 1.1098 0.0000 2.0135 N.3 1 AM02 -0.7516 4 C4 2.4510 0.0001 1.4642 C.3 1 AM02 -0.2902 5 H5 -0.9310 0.0001 1.8219 H 1 AM02 0.1552 6 H6 0.9819 0.0000 3.0162 H 1 AM02 0.3835 7 H7 3.0031 -0.8908 1.7746 H 1 AM02 0.1716 8 H8 2.3510 0.0001 0.3799 H 1 AM02 0.2329 9 H9 3.0029 0.8911 1.7746 H 1 AM02 0.1716 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYLACETAMIDE H8-C4-N3-C2 0 DEG @MOLECULE AM02S 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.4542 2 C2 0.0000 0.0000 1.2128 C.2 1 AM02 0.4520 3 N3 1.1927 0.0000 2.0095 N.3 1 AM02 -0.6946 4 C4 1.1196 -1.0799 3.0083 C.3 1 AM02 -0.3367 5 H5 -0.9538 -0.0597 1.7830 H 1 AM02 0.1429 6 H6 1.2180 0.8846 2.5225 H 1 AM02 0.3543 7 H7 0.1873 -1.0894 3.5940 H 1 AM02 0.1491 8 H8 1.2170 -2.0393 2.4975 H 1 AM02 0.1955 9 H9 1.9611 -0.9736 3.6939 H 1 AM02 0.1917 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, ~ANTI TS HNCO = 115 @MOLECULE AM02T 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.4521 2 C2 0.0000 0.0000 1.2127 C.2 1 AM02 0.4500 3 N3 1.1934 0.0000 2.0083 N.3 1 AM02 -0.6946 4 C4 1.1769 -1.1562 2.9206 C.3 1 AM02 -0.3357 5 H5 -0.9549 -0.0450 1.7821 H 1 AM02 0.1433 6 H6 1.1756 0.8458 2.5834 H 1 AM02 0.3520 7 H7 0.2508 -1.2539 3.5079 H 1 AM02 0.1486 8 H8 1.3130 -2.0669 2.3350 H 1 AM02 0.1967 9 H9 2.0181 -1.0656 3.6086 H 1 AM02 0.1918 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, `ANTI TS HNCO = 120 @MOLECULE AM02U 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.4516 2 C2 0.0000 0.0000 1.2129 C.2 1 AM02 0.4493 3 N3 1.1939 0.0000 2.0059 N.3 1 AM02 -0.6961 4 C4 1.2532 -1.2273 2.8172 C.3 1 AM02 -0.3334 5 H5 -0.9559 -0.0271 1.7813 H 1 AM02 0.1438 6 H6 1.1389 0.7993 2.6413 H 1 AM02 0.3502 7 H7 0.3453 -1.4220 3.4087 H 1 AM02 0.1483 8 H8 1.4233 -2.0763 2.1532 H 1 AM02 0.1978 9 H9 2.1024 -1.1512 3.4972 H 1 AM02 0.1917 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, ~ANTI TS HNCO = 125 @MOLECULE AM02V 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.4535 2 C2 0.0000 0.0000 1.2136 C.2 1 AM02 0.4507 3 N3 1.1930 0.0000 2.0019 N.3 1 AM02 -0.7014 4 C4 1.3664 -1.2900 2.6858 C.3 1 AM02 -0.3278 5 H5 -0.9567 0.0010 1.7801 H 1 AM02 0.1443 6 H6 1.1100 0.7447 2.6961 H 1 AM02 0.3496 7 H7 0.5014 -1.6015 3.2910 H 1 AM02 0.1482 8 H8 1.5596 -2.0571 1.9344 H 1 AM02 0.1989 9 H9 2.2396 -1.2221 3.3357 H 1 AM02 0.1910 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, ~ANTI TS HNCO = 130 @MOLECULE AM02W 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.4744 2 C2 0.0000 0.0000 1.2181 C.2 1 AM02 0.4375 3 N3 1.1770 0.0000 2.0412 N.3 1 AM02 -0.7226 4 C4 1.9551 -1.2351 1.8441 C.3 1 AM02 -0.3178 5 H5 -0.9394 -0.0426 1.7927 H 1 AM02 0.1743 6 H6 1.7419 0.8008 1.7520 H 1 AM02 0.3626 7 H7 2.8582 -1.1741 2.4529 H 1 AM02 0.1831 8 H8 1.3648 -2.0823 2.2000 H 1 AM02 0.1778 9 H9 2.2307 -1.4136 0.7980 H 1 AM02 0.1795 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, ~SYN TS HNCO = 55 @MOLECULE AM02X 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.4741 2 C2 0.0000 0.0000 1.2177 C.2 1 AM02 0.4362 3 N3 1.1787 0.0000 2.0442 N.3 1 AM02 -0.7215 4 C4 2.0405 -1.1539 1.7207 C.3 1 AM02 -0.3201 5 H5 -0.9399 -0.0137 1.7926 H 1 AM02 0.1762 6 H6 1.6965 0.8498 1.8080 H 1 AM02 0.3623 7 H7 2.9494 -1.0806 2.3194 H 1 AM02 0.1812 8 H8 1.5202 -2.0703 2.0069 H 1 AM02 0.1780 9 H9 2.3053 -1.2168 0.6592 H 1 AM02 0.1817 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, ~SYN TS HNCO = 60 @MOLECULE AM02Y 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.4755 2 C2 0.0000 0.0000 1.2177 C.2 1 AM02 0.4363 3 N3 1.1767 0.0000 2.0476 N.3 1 AM02 -0.7211 4 C4 2.1112 -1.0639 1.6254 C.3 1 AM02 -0.3212 5 H5 -0.9403 0.0120 1.7920 H 1 AM02 0.1775 6 H6 1.6486 0.8910 1.8720 H 1 AM02 0.3628 7 H7 3.0161 -0.9811 2.2288 H 1 AM02 0.1796 8 H8 1.6533 -2.0328 1.8326 H 1 AM02 0.1784 9 H9 2.3742 -1.0197 0.5632 H 1 AM02 0.1832 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, ~SYN TS HNCO = 65 @MOLECULE AM02Z 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.4780 2 C2 0.0000 0.0000 1.2178 C.2 1 AM02 0.4372 3 N3 1.1741 0.0000 2.0500 N.3 1 AM02 -0.7211 4 C4 2.1726 -0.9683 1.5468 C.3 1 AM02 -0.3215 5 H5 -0.9398 0.0344 1.7925 H 1 AM02 0.1785 6 H6 1.5994 0.9247 1.9389 H 1 AM02 0.3634 7 H7 3.0688 -0.8806 2.1625 H 1 AM02 0.1782 8 H8 1.7730 -1.9764 1.6701 H 1 AM02 0.1791 9 H9 2.4352 -0.8219 0.4942 H 1 AM02 0.1841 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, ~SYN TS HNCO = 70 @MOLECULE AM04A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 TNMA -0.5782 2 C2 0.0000 0.0000 1.5140 C.2 1 TNMA 0.7535 3 O3 1.0449 0.0000 2.1660 O.2 1 TNMA -0.6304 4 N4 -1.2379 -0.0339 2.0903 N.3 1 TNMA -0.7883 5 C5 -1.4177 -0.1007 3.5257 C.3 1 TNMA -0.2879 6 H6 -2.0526 -0.0521 1.4937 H 1 TNMA 0.3816 7 H7 -0.9432 0.3459 -0.4298 H 1 TNMA 0.1655 8 H8 0.8117 0.6415 -0.3438 H 1 TNMA 0.2126 9 H9 0.1979 -1.0139 -0.3580 H 1 TNMA 0.2042 10 H10 -0.4295 -0.0071 3.9737 H 1 TNMA 0.2340 11 H11 -2.0538 0.7158 3.8772 H 1 TNMA 0.1669 12 H12 -1.8593 -1.0546 3.8290 H 1 TNMA 0.1666 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 TNMA 1 @COMMENT COMMENT TRANS-N-METHYL ACETAMIDE @MOLECULE AM04B 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 TNMA -0.5964 2 C2 0.0000 0.0000 1.5128 C.2 1 TNMA 0.7450 3 O3 1.0365 0.0000 2.1774 O.2 1 TNMA -0.6207 4 N4 -1.2312 -0.0362 2.1139 N.3 1 TNMA -0.7733 5 C5 -2.5073 0.1906 1.4646 C.3 1 TNMA -0.2800 6 H6 -1.1825 0.0563 3.1220 H 1 TNMA 0.3908 7 H7 -0.5349 0.8658 -0.4008 H 1 TNMA 0.1858 8 H8 1.0367 0.0307 -0.3315 H 1 TNMA 0.2197 9 H9 -0.4786 -0.9014 -0.3936 H 1 TNMA 0.1918 10 H10 -2.6136 -0.4546 0.5908 H 1 TNMA 0.1805 11 H11 -3.3009 -0.0686 2.1667 H 1 TNMA 0.1874 12 H12 -2.6500 1.2317 1.1508 H 1 TNMA 0.1694 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 TNMA 1 @COMMENT COMMENT CIS-N-METHYL ACETAMIDE @MOLECULE AM04J 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 TNMA -0.5879 2 C2 0.0000 0.0000 1.5151 C.2 1 TNMA 0.7475 3 O3 1.0355 0.0000 2.1816 O.2 1 TNMA -0.6268 4 N4 -1.2465 0.0002 2.0764 N.3 1 TNMA -0.7833 5 C5 -1.4503 -0.0009 3.5100 C.3 1 TNMA -0.2858 6 H6 -2.0527 -0.0009 1.4671 H 1 TNMA 0.3803 7 H7 -0.5102 0.8855 -0.3899 H 1 TNMA 0.1864 8 H8 1.0332 0.0000 -0.3436 H 1 TNMA 0.2181 9 H9 -0.5102 -0.8855 -0.3899 H 1 TNMA 0.1863 10 H10 -0.4632 0.0027 3.9701 H 1 TNMA 0.2333 11 H11 -2.0005 0.8877 3.8321 H 1 TNMA 0.1660 12 H12 -1.9938 -0.8937 3.8320 H 1 TNMA 0.1660 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 TNMA 1 @COMMENT COMMENT T-NMA H8-C1-C2=O3 = 0 DEG @MOLECULE AM04K 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 TNMA -0.5813 2 C2 0.0000 0.0000 1.5142 C.2 1 TNMA 0.7516 3 O3 1.0418 0.0000 2.1710 O.2 1 TNMA -0.6291 4 N4 -1.2406 0.0327 2.0858 N.3 1 TNMA -0.7864 5 C5 -1.4256 0.1183 3.5196 C.3 1 TNMA -0.2869 6 H6 -2.0520 0.0659 1.4852 H 1 TNMA 0.3812 7 H7 0.0403 1.0307 -0.3638 H 1 TNMA 0.2012 8 H8 0.8956 -0.5171 -0.3435 H 1 TNMA 0.2144 9 H9 -0.8851 -0.4829 -0.4217 H 1 TNMA 0.1692 10 H10 -1.8188 1.0953 3.8169 H 1 TNMA 0.1663 11 H11 -2.1059 -0.6623 3.8692 H 1 TNMA 0.1668 12 H12 -0.4469 -0.0238 3.9756 H 1 TNMA 0.2330 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 TNMA 1 @COMMENT COMMENT T-NMA H8-C1-C2=O3 = 30 DEG @MOLECULE AM04L 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 TNMA -0.5751 2 C2 0.0000 0.0000 1.5139 C.2 1 TNMA 0.7568 3 O3 1.0488 0.0000 2.1597 O.2 1 TNMA -0.6323 4 N4 -1.2349 -0.0039 2.0966 N.3 1 TNMA -0.7910 5 C5 -1.4074 -0.0103 3.5345 C.3 1 TNMA -0.2891 6 H6 -2.0535 -0.0052 1.5055 H 1 TNMA 0.3822 7 H7 0.5690 0.8647 -0.3470 H 1 TNMA 0.2091 8 H8 0.5175 -0.8963 -0.3482 H 1 TNMA 0.2085 9 H9 -0.9997 0.0290 -0.4395 H 1 TNMA 0.1623 10 H10 -1.9557 0.8746 3.8695 H 1 TNMA 0.1670 11 H11 -1.9393 -0.9071 3.8643 H 1 TNMA 0.1669 12 H12 -0.4105 -0.0026 3.9730 H 1 TNMA 0.2348 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 TNMA 1 @COMMENT COMMENT T-NMA H8-C1-C2=O3 = 60 DEG @MOLECULE AM04M 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 TNMA -0.5965 2 C2 0.0000 0.0000 1.5127 C.2 1 TNMA 0.7449 3 O3 1.0369 0.0000 2.1769 O.2 1 TNMA -0.6206 4 N4 -1.2310 0.0307 2.1145 N.3 1 TNMA -0.7728 5 C5 -2.5054 -0.2089 1.4665 C.3 1 TNMA -0.2802 6 H6 -1.1808 -0.0660 3.1223 H 1 TNMA 0.3907 7 H7 -0.5055 0.8857 -0.3953 H 1 TNMA 0.1910 8 H8 1.0369 0.0000 -0.3319 H 1 TNMA 0.2199 9 H9 -0.5093 -0.8822 -0.3985 H 1 TNMA 0.1865 10 H10 -2.6389 -1.2519 1.1547 H 1 TNMA 0.1693 11 H11 -3.3008 0.0440 2.1689 H 1 TNMA 0.1875 12 H12 -2.6184 0.4336 0.5918 H 1 TNMA 0.1805 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 TNMA 1 @COMMENT COMMENT CIS-NMA H8-C1-C2=O3 = 0 DEG @MOLECULE AM06A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 AM06 -0.8967 2 C2 0.0000 0.0000 1.3896 C.2 1 AM06 0.8802 3 O3 1.0217 0.0000 2.0652 O.2 1 AM06 -0.6187 4 N4 -1.2788 -0.0012 1.9331 N.3 1 AM06 -0.8966 5 H5 0.9140 -0.2177 -0.3779 H 1 AM06 0.3899 6 H6 -0.7522 -0.5107 -0.4464 H 1 AM06 0.3760 7 H7 -1.2698 0.2179 2.9218 H 1 AM06 0.3899 8 H8 -1.9845 0.5078 1.4146 H 1 AM06 0.3760 @BOND 1 1 6 1 2 1 5 1 3 1 2 am 4 2 4 am 5 2 3 2 6 4 8 1 7 4 7 1 @SUBSTRUCTURE 1 AM06 1 @COMMENT COMMENT UREA, PUCKERED @MOLECULE AM06T 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 AM06 -0.9437 2 C2 0.0000 0.0000 1.3738 C.2 1 AM06 0.9641 3 O3 1.0327 0.0000 2.0379 O.2 1 AM06 -0.6517 4 N4 -1.2501 0.0000 1.9435 N.3 1 AM06 -0.9437 5 H5 0.8983 0.0000 -0.4553 H 1 AM06 0.4045 6 H6 -0.8326 0.0000 -0.5659 H 1 AM06 0.3831 7 H7 -1.2919 0.0000 2.9497 H 1 AM06 0.4045 8 H8 -2.1103 0.0000 1.4206 H 1 AM06 0.3831 @BOND 1 1 6 1 2 1 5 1 3 1 2 am 4 2 4 am 5 2 3 2 6 4 8 1 7 4 7 1 @SUBSTRUCTURE 1 AM06 1 @COMMENT COMMENT UREA, PLANAR @MOLECULE AM07A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM07 -0.5344 2 C2 0.0000 0.0000 1.2177 C.2 1 AM07 0.5304 3 N3 1.1528 0.0000 1.9873 N.3 1 AM07 -0.7837 4 C4 1.1776 0.0000 3.3732 C.2 1 AM07 0.5304 5 O5 2.2023 0.0000 4.0311 O.2 1 AM07 -0.5344 6 H6 -0.9195 0.0000 1.8270 H 1 AM07 0.1802 7 H7 0.1681 0.0000 3.8177 H 1 AM07 0.1802 8 H8 2.0466 0.0000 1.4991 H 1 AM07 0.4315 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 8 1 5 3 4 am 6 4 7 1 7 4 5 2 @SUBSTRUCTURE 1 AM07 1 @COMMENT COMMENT N-FORMYL FORMAMIDE (CIS,CIS) @MOLECULE AM07B 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM07 -0.5409 2 C2 0.0000 0.0000 1.2191 C.2 1 AM07 0.5276 3 N3 1.1755 0.0000 1.9660 N.3 1 AM07 -0.7991 4 C4 1.2153 0.0005 3.3517 C.2 1 AM07 0.5153 5 O5 0.2293 0.0013 4.0694 O.2 1 AM07 -0.5373 6 H6 -0.9015 -0.0004 1.8439 H 1 AM07 0.2263 7 H7 2.2466 0.0001 3.7413 H 1 AM07 0.1911 8 H8 2.0422 0.0002 1.4360 H 1 AM07 0.4170 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 am 5 3 8 1 6 4 5 2 7 4 7 1 @SUBSTRUCTURE 1 AM07 1 @COMMENT COMMENT N-FORMYL FORMAMIDE (CIS, TRANS) @MOLECULE AM09A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM09 -0.6136 2 C2 0.0000 0.0000 1.2338 C.2 1 AM09 0.5227 3 N1 1.1169 0.0000 1.9974 N.3 1 AM09 -0.7538 4 C4 2.4487 0.0176 1.4090 C.3 1 AM09 -0.2276 5 C5 2.9102 -1.3794 0.9968 C.2 1 AM09 0.7417 6 O2 3.7638 -1.9955 1.6330 O.2 1 AM09 -0.6204 7 N2 2.2965 -1.8484 -0.1216 N.3 1 AM09 -0.9357 8 H1 -0.9311 0.0137 1.8236 H 1 AM09 0.1823 9 H2 1.0236 -0.0920 3.0008 H 1 AM09 0.4056 10 H3 1.4922 -1.3585 -0.5005 H 1 AM09 0.4489 11 H4 2.4605 -2.8132 -0.3771 H 1 AM09 0.3926 12 H5 2.4281 0.6886 0.5453 H 1 AM09 0.2310 13 H6 3.1566 0.3954 2.1470 H 1 AM09 0.2263 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 7 am 10 5 6 2 11 7 11 1 12 7 10 1 @SUBSTRUCTURE 1 AM09 1 @COMMENT COMMENT GLYCINE DIPEPTIDE ANALOG, C7 @MOLECULE AM09B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM09 -0.5986 2 C2 0.0000 0.0000 1.2300 C.2 1 AM09 0.5194 3 N1 1.1233 0.0000 1.9840 N.3 1 AM09 -0.7836 4 C4 2.4218 -0.0065 1.3672 C.3 1 AM09 -0.1734 5 C5 3.4733 -0.0497 2.4652 C.2 1 AM09 0.7531 6 O2 3.1737 -0.0587 3.6590 O.2 1 AM09 -0.6307 7 N2 4.7573 -0.0539 2.0222 N.3 1 AM09 -0.9264 8 H1 -0.9250 0.0002 1.8322 H 1 AM09 0.1688 9 H2 1.1059 -0.0063 2.9987 H 1 AM09 0.4324 10 H3 4.9911 -0.1443 1.0444 H 1 AM09 0.3999 11 H4 5.4963 -0.1423 2.7062 H 1 AM09 0.4076 12 H5 2.5316 -0.8727 0.7023 H 1 AM09 0.2138 13 H6 2.5653 0.8860 0.7450 H 1 AM09 0.2176 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 7 am 10 5 6 2 11 7 11 1 12 7 10 1 @SUBSTRUCTURE 1 AM09 1 @COMMENT COMMENT GLYCINE DIPEPTIDE ANALOG, C5 @MOLECULE AM10A 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM10 -0.6162 2 C2 0.0000 0.0000 1.2344 C.2 1 AM10 0.5258 3 N1 1.1140 0.0000 2.0018 N.3 1 AM10 -0.7592 4 C4 2.4596 0.0286 1.4322 C.3 1 AM10 -0.0680 5 C5 2.8772 -1.3955 1.0412 C.2 1 AM10 0.7653 6 O2 3.6519 -2.0622 1.7262 O.2 1 AM10 -0.6272 7 N2 2.3148 -1.8268 -0.1197 N.3 1 AM10 -0.9398 8 H1 -0.9329 0.0135 1.8220 H 1 AM10 0.1810 9 H2 1.0176 -0.0855 3.0071 H 1 AM10 0.4011 10 H4 1.5263 -1.3161 -0.5070 H 1 AM10 0.4481 11 H8 2.4242 -2.8067 -0.3484 H 1 AM10 0.3900 12 H3 2.3956 0.6409 0.5263 H 1 AM10 0.2321 13 C13 3.4330 0.6349 2.4227 C.3 1 AM10 -0.4911 14 H5 4.4291 0.6907 1.9801 H 1 AM10 0.1948 15 H6 3.1124 1.6410 2.7033 H 1 AM10 0.1717 16 H7 3.5077 0.0059 3.3122 H 1 AM10 0.1916 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 2 10 5 7 am 11 7 10 1 12 7 11 1 13 13 14 1 14 13 15 1 15 13 16 1 @SUBSTRUCTURE 1 AM10 1 @COMMENT COMMENT ALANINE DIPEPTIDE ANALOG, C7EQ @MOLECULE AM10B 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM10 -0.6028 2 C2 0.0000 0.0000 1.2309 C.2 1 AM10 0.5191 3 N1 1.1191 0.0000 1.9932 N.3 1 AM10 -0.7808 4 C4 2.4311 -0.0689 1.3948 C.3 1 AM10 -0.0403 5 C5 3.3860 -0.5652 2.4733 C.2 1 AM10 0.7677 6 O2 3.0867 -0.5488 3.6682 O.2 1 AM10 -0.6363 7 N2 4.6077 -0.9588 2.0239 N.3 1 AM10 -0.9204 8 H1 -0.9279 0.0044 1.8292 H 1 AM10 0.1695 9 H2 1.0826 -0.0682 3.0058 H 1 AM10 0.4304 10 H4 4.7829 -1.1323 1.0451 H 1 AM10 0.3973 11 H8 5.2542 -1.3425 2.7006 H 1 AM10 0.4053 12 H3 2.3942 -0.7883 0.5665 H 1 AM10 0.2157 13 C13 2.8764 1.2907 0.8515 C.3 1 AM10 -0.4822 14 H5 3.8588 1.2271 0.3755 H 1 AM10 0.1598 15 H6 2.1464 1.6286 0.1144 H 1 AM10 0.2185 16 H7 2.9276 2.0144 1.6687 H 1 AM10 0.1795 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 2 10 5 7 am 11 7 10 1 12 7 11 1 13 13 14 1 14 13 15 1 15 13 16 1 @SUBSTRUCTURE 1 AM10 1 @COMMENT COMMENT ALANINE DIPEPTIDE ANALOG, C5 @MOLECULE AM10C 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM10 -0.6194 2 C2 0.0000 0.0000 1.2348 C.2 1 AM10 0.5282 3 N1 1.0928 0.0000 2.0322 N.3 1 AM10 -0.7711 4 C4 2.4915 -0.0663 1.5929 C.3 1 AM10 -0.0604 5 C5 2.9793 1.2524 0.9794 C.2 1 AM10 0.7611 6 O2 3.8961 1.8866 1.5029 O.2 1 AM10 -0.6299 7 N2 2.3738 1.6105 -0.1813 N.3 1 AM10 -0.9463 8 H1 -0.9407 -0.0021 1.8116 H 1 AM10 0.1796 9 H2 0.9235 0.0691 3.0282 H 1 AM10 0.4022 10 H4 1.5235 1.1431 -0.4833 H 1 AM10 0.4599 11 H8 2.6169 2.5130 -0.5683 H 1 AM10 0.3921 12 H3 3.0829 -0.1657 2.5059 H 1 AM10 0.2270 13 C13 2.7561 -1.2667 0.6885 C.3 1 AM10 -0.4960 14 H5 3.8140 -1.2839 0.4143 H 1 AM10 0.1857 15 H6 2.5163 -2.1913 1.2198 H 1 AM10 0.1732 16 H7 2.1548 -1.2169 -0.2181 H 1 AM10 0.2141 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 2 10 5 7 am 11 7 10 1 12 7 11 1 13 13 14 1 14 13 15 1 15 13 16 1 @SUBSTRUCTURE 1 AM10 1 @COMMENT COMMENT ALANINE DIPEPTIDE ANALOG, C7AX @MOLECULE AM10D 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM10 -0.5727 2 C2 0.0000 0.0000 1.2262 C.2 1 AM10 0.5155 3 N1 1.1212 0.0000 2.0094 N.3 1 AM10 -0.7939 4 C4 2.4372 -0.2455 1.4209 C.3 1 AM10 -0.0338 5 C5 3.4568 -0.4866 2.5220 C.2 1 AM10 0.7252 6 O2 4.3730 -1.2916 2.3995 O.2 1 AM10 -0.6002 7 N2 3.2685 0.2668 3.6595 N.3 1 AM10 -0.9157 8 H1 -0.9304 0.0273 1.8219 H 1 AM10 0.1708 9 H2 0.9917 -0.2818 2.9758 H 1 AM10 0.3993 10 H4 2.7463 1.1316 3.5939 H 1 AM10 0.3944 11 H8 4.0441 0.2603 4.3122 H 1 AM10 0.3995 12 H3 2.4145 -1.1543 0.8097 H 1 AM10 0.2361 13 C13 2.8949 0.9285 0.5546 C.3 1 AM10 -0.5008 14 H5 3.8930 0.7216 0.1596 H 1 AM10 0.1901 15 H6 2.2003 1.0639 -0.2736 H 1 AM10 0.2344 16 H7 2.9292 1.8484 1.1446 H 1 AM10 0.1519 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 2 10 5 7 am 11 7 10 1 12 7 11 1 13 13 14 1 14 13 15 1 15 13 16 1 @SUBSTRUCTURE 1 AM10 1 @COMMENT COMMENT ALANINE DIPEPTIDE ANALOG, ALPHA' @MOLECULE AM10E 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM10 -0.5712 2 C2 0.0000 0.0000 1.2255 C.2 1 AM10 0.5131 3 N1 1.1236 0.0000 2.0084 N.3 1 AM10 -0.7910 4 C4 2.4404 0.2518 1.4405 C.3 1 AM10 -0.0766 5 C5 3.4901 -0.7086 2.0003 C.2 1 AM10 0.7595 6 O2 4.6872 -0.4316 1.9856 O.2 1 AM10 -0.6206 7 N2 3.0001 -1.8770 2.5069 N.3 1 AM10 -0.9152 8 H1 -0.9288 -0.0360 1.8221 H 1 AM10 0.1702 9 H2 0.9973 0.1870 2.9979 H 1 AM10 0.3910 10 H4 2.0447 -2.1464 2.3220 H 1 AM10 0.4032 11 H8 3.6767 -2.6005 2.7129 H 1 AM10 0.3984 12 H3 2.3385 0.0271 0.3725 H 1 AM10 0.2646 13 C13 2.8770 1.6999 1.6098 C.3 1 AM10 -0.4758 14 H5 3.8684 1.8423 1.1790 H 1 AM10 0.2132 15 H6 2.1635 2.3610 1.1130 H 1 AM10 0.1787 16 H7 2.9287 1.9637 2.6703 H 1 AM10 0.1587 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 2 10 5 7 am 11 7 10 1 12 7 11 1 13 13 14 1 14 13 15 1 15 13 16 1 @SUBSTRUCTURE 1 AM10 1 @COMMENT COMMENT ALANINE DIPEPTIDE ANALOG, BETA-2 @MOLECULE AM10F 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM10 -0.5649 2 C2 0.0000 0.0000 1.2263 C.2 1 AM10 0.4966 3 N1 1.1313 0.0000 1.9947 N.3 1 AM10 -0.7851 4 C4 2.4346 -0.3088 1.4042 C.3 1 AM10 -0.0534 5 C5 2.8203 0.7145 0.3290 C.2 1 AM10 0.7754 6 O2 3.5283 0.4021 -0.6224 O.2 1 AM10 -0.6169 7 N2 2.4540 2.0052 0.5997 N.3 1 AM10 -0.9012 8 H1 -0.9269 0.0468 1.8265 H 1 AM10 0.1730 9 H2 1.0079 -0.1865 2.9837 H 1 AM10 0.3911 10 H4 1.6506 2.1596 1.1923 H 1 AM10 0.3947 11 H8 2.5789 2.6523 -0.1692 H 1 AM10 0.3930 12 H3 3.1658 -0.1733 2.2111 H 1 AM10 0.2138 13 C13 2.5222 -1.7298 0.8675 C.3 1 AM10 -0.4827 14 H5 3.5184 -1.9100 0.4630 H 1 AM10 0.2041 15 H6 2.3219 -2.4460 1.6690 H 1 AM10 0.1494 16 H7 1.7952 -1.8675 0.0668 H 1 AM10 0.2131 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 2 10 5 7 am 11 7 10 1 12 7 11 1 13 13 14 1 14 13 15 1 15 13 16 1 @SUBSTRUCTURE 1 AM10 1 @COMMENT COMMENT ALANINE DIPEPTIDE ANALOG, ALPHA-L @MOLECULE AM12A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM12 -0.5910 2 C2 0.0000 0.0000 1.2284 C.2 1 AM12 0.5131 3 N3 1.1202 0.0000 1.9978 N.3 1 AM12 -0.7533 4 C4 2.4424 0.1034 1.3997 C.3 1 AM12 -0.1168 5 C5 2.8070 1.5331 1.0231 C.3 1 AM12 -0.4824 6 H6 -0.9296 -0.0214 1.8257 H 1 AM12 0.1584 7 H7 1.0155 0.1129 2.9975 H 1 AM12 0.3827 8 H8 2.4400 -0.5306 0.5107 H 1 AM12 0.2111 9 H9 3.1625 -0.3149 2.1083 H 1 AM12 0.1692 10 H10 3.8042 1.5706 0.5751 H 1 AM12 0.1619 11 H11 2.8006 2.1823 1.9026 H 1 AM12 0.1506 12 H12 2.0864 1.9157 0.2982 H 1 AM12 0.1966 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 3 7 1 6 4 5 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 AM12 1 @COMMENT COMMENT N-ETHYLFORMAMIDE, C-C-N-C GAUCHE @MOLECULE AM12J 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM12 -0.5899 2 C2 0.0000 0.0000 1.2284 C.2 1 AM12 0.5160 3 N3 1.1240 0.0000 1.9874 N.3 1 AM12 -0.7679 4 C4 2.4441 -0.0007 1.3764 C.3 1 AM12 -0.0751 5 C5 3.5204 -0.0005 2.4470 C.3 1 AM12 -0.5186 6 H6 -0.9278 0.0000 1.8293 H 1 AM12 0.1570 7 H7 1.0405 -0.0008 2.9954 H 1 AM12 0.3849 8 H8 2.5373 0.8775 0.7295 H 1 AM12 0.1884 9 H9 2.5369 -0.8793 0.7300 H 1 AM12 0.1883 10 H10 4.5112 -0.0009 1.9875 H 1 AM12 0.1827 11 H11 3.4431 -0.8884 3.0808 H 1 AM12 0.1670 12 H12 3.4434 0.8878 3.0801 H 1 AM12 0.1670 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 3 7 1 6 4 5 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 AM12 1 @COMMENT COMMENT N-ETHYLFORMAMIDE, CCNC = 180 @MOLECULE AM13A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM13 -0.2830 2 N1 0.0000 0.0000 1.4539 N.3 1 AM13 -0.3415 3 C3 1.2258 0.0000 2.1185 C.2 1 AM13 0.7386 4 C4 1.2017 -0.4971 3.5405 C.3 1 AM13 -0.5605 5 O1 -0.9147 -0.9686 1.9598 O.3 1 AM13 -0.5908 6 H1 0.2501 -0.9897 -0.3953 H 1 AM13 0.1771 7 H2 -0.9908 0.2936 -0.3486 H 1 AM13 0.1722 8 H3 0.7420 0.7252 -0.3280 H 1 AM13 0.2202 9 O2 2.2289 0.4476 1.5691 O.2 1 AM13 -0.5997 10 H6 2.1685 -0.2691 3.9878 H 1 AM13 0.2085 11 H7 0.4029 -0.0216 4.1133 H 1 AM13 0.1844 12 H8 1.0252 -1.5745 3.5634 H 1 AM13 0.2106 13 H9 -1.6605 -0.4253 2.2752 H 1 AM13 0.4639 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 am 6 2 5 1 7 3 4 1 8 3 9 2 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 @SUBSTRUCTURE 1 AM13 1 @COMMENT COMMENT N-OH,N-methylacetamide, ONC=O TRANS @MOLECULE AM13B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM13 -0.2857 2 N1 0.0000 0.0000 1.4467 N.3 1 AM13 -0.3043 3 C3 1.1069 0.0000 2.2485 C.2 1 AM13 0.7445 4 C4 2.3302 -0.7122 1.7326 C.3 1 AM13 -0.5952 5 O1 -1.0366 0.8426 1.9187 O.3 1 AM13 -0.6080 6 H1 0.7348 -0.7202 -0.3564 H 1 AM13 0.1797 7 H2 -0.9908 -0.3063 -0.3366 H 1 AM13 0.2100 8 H3 0.2225 0.9968 -0.3953 H 1 AM13 0.1826 9 O2 1.0463 0.5220 3.3723 O.2 1 AM13 -0.6546 10 H6 3.0111 -0.8406 2.5732 H 1 AM13 0.2284 11 H7 2.0841 -1.6892 1.3115 H 1 AM13 0.2023 12 H8 2.8300 -0.1185 0.9617 H 1 AM13 0.2015 13 H9 -0.6748 1.0826 2.8086 H 1 AM13 0.4987 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 am 6 2 5 1 7 3 4 1 8 3 9 2 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 @SUBSTRUCTURE 1 AM13 1 @COMMENT COMMENT N-OH,N-methylacetamide, ONC=O cis @MOLECULE AM14A 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM14 -0.1137 2 N1 0.0000 0.0000 1.4595 N.3 1 AM14 -0.3554 3 C3 1.2206 0.0000 2.1356 C.2 1 AM14 0.7456 4 C4 1.1868 -0.5141 3.5518 C.3 1 AM14 -0.5600 5 O1 -0.9246 -0.9597 1.9676 O.3 1 AM14 -0.5925 6 H1 0.1868 -1.0191 -0.3616 H 1 AM14 0.1743 7 C2 -1.3099 0.5375 -0.5452 C.3 1 AM14 -0.4984 8 H3 0.8437 0.6257 -0.2921 H 1 AM14 0.2243 9 O2 2.2280 0.4608 1.6047 O.2 1 AM14 -0.6011 10 H6 2.1537 -0.2981 4.0048 H 1 AM14 0.2082 11 H7 0.3901 -0.0387 4.1277 H 1 AM14 0.1837 12 H8 1.0014 -1.5901 3.5619 H 1 AM14 0.2103 13 H9 -1.6587 -0.4087 2.2963 H 1 AM14 0.4649 14 H2 -1.4871 1.5528 -0.1820 H 1 AM14 0.1703 15 H4 -1.2820 0.5613 -1.6377 H 1 AM14 0.1725 16 H5 -2.1462 -0.0973 -0.2450 H 1 AM14 0.1670 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 13 1 13 7 16 1 14 7 15 1 15 7 14 1 @SUBSTRUCTURE 1 AM14 1 @COMMENT COMMENT N-OH,N-Etacetamide, ONC=O t, CCNO g @MOLECULE AM14B 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM14 -0.1204 2 N1 0.0000 0.0000 1.4682 N.3 1 AM14 -0.3487 3 C3 1.2302 0.0000 2.1146 C.2 1 AM14 0.7379 4 C4 1.2298 -0.4456 3.5531 C.3 1 AM14 -0.5596 5 O1 -0.9242 -0.9358 2.0208 O.3 1 AM14 -0.5863 6 H1 -0.9467 -0.4578 -0.2916 H 1 AM14 0.1859 7 C2 0.1210 1.4101 -0.5542 C.3 1 AM14 -0.4870 8 H3 0.8186 -0.6293 -0.3675 H 1 AM14 0.1901 9 O2 2.2307 0.4002 1.5222 O.2 1 AM14 -0.6026 10 H6 2.2117 -0.2247 3.9702 H 1 AM14 0.2079 11 H7 0.4554 0.0688 4.1262 H 1 AM14 0.1838 12 H8 1.0298 -1.5172 3.6187 H 1 AM14 0.2107 13 H9 -1.6511 -0.3668 2.3352 H 1 AM14 0.4635 14 H2 1.0732 1.8488 -0.2568 H 1 AM14 0.2091 15 H4 0.0723 1.3877 -1.6469 H 1 AM14 0.1597 16 H5 -0.6924 2.0383 -0.1834 H 1 AM14 0.1559 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 13 1 13 7 16 1 14 7 15 1 15 7 14 1 @SUBSTRUCTURE 1 AM14 1 @COMMENT COMMENT N-OH,N-Etacetamide, ONC=O t, CCNO t @MOLECULE AM14C 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM14 -0.1202 2 N1 0.0000 0.0000 1.4524 N.3 1 AM14 -0.3167 3 C3 1.0934 0.0000 2.2715 C.2 1 AM14 0.7521 4 C4 2.3347 -0.6950 1.7751 C.3 1 AM14 -0.5949 5 O1 -1.0584 0.8111 1.9333 O.3 1 AM14 -0.6113 6 H1 0.8852 -0.5498 -0.3241 H 1 AM14 0.1777 7 C2 -1.2626 -0.6482 -0.5423 C.3 1 AM14 -0.4832 8 H3 0.0874 1.0359 -0.3509 H 1 AM14 0.1844 9 O2 1.0091 0.5111 3.3999 O.2 1 AM14 -0.6591 10 H6 2.9824 -0.8552 2.6364 H 1 AM14 0.2282 11 H7 2.1061 -1.6549 1.3080 H 1 AM14 0.2008 12 H8 2.8653 -0.0723 1.0490 H 1 AM14 0.2020 13 H9 -0.6976 1.0532 2.8242 H 1 AM14 0.5006 14 H2 -2.1441 -0.1031 -0.2042 H 1 AM14 0.2041 15 H4 -1.2453 -0.6435 -1.6356 H 1 AM14 0.1634 16 H5 -1.3366 -1.6812 -0.1956 H 1 AM14 0.1721 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 13 1 13 7 16 1 14 7 15 1 15 7 14 1 @SUBSTRUCTURE 1 AM14 1 @COMMENT COMMENT N-OH,N-Etacetamide, ONC=O c, CCNO g @MOLECULE AM14D 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM14 -0.1318 2 N1 0.0000 0.0000 1.4528 N.3 1 AM14 -0.3067 3 C3 1.1094 0.0000 2.2506 C.2 1 AM14 0.7432 4 C4 2.3249 0.7267 1.7347 C.3 1 AM14 -0.5943 5 O1 -1.0404 -0.8320 1.9386 O.3 1 AM14 -0.6100 6 H1 0.6950 0.7789 -0.3205 H 1 AM14 0.1803 7 C2 0.3549 -1.3551 -0.5962 C.3 1 AM14 -0.4928 8 H3 -1.0023 0.3100 -0.3065 H 1 AM14 0.2074 9 O2 1.0567 -0.5273 3.3733 O.2 1 AM14 -0.6571 10 H6 3.0266 0.8153 2.5634 H 1 AM14 0.2279 11 H7 2.8033 0.1686 0.9248 H 1 AM14 0.1997 12 H8 2.0716 1.7225 1.3647 H 1 AM14 0.2043 13 H9 -0.6605 -1.0897 2.8167 H 1 AM14 0.4991 14 H2 -0.3327 -2.1144 -0.2227 H 1 AM14 0.2053 15 H4 0.2840 -1.3212 -1.6869 H 1 AM14 0.1681 16 H5 1.3741 -1.6440 -0.3260 H 1 AM14 0.1575 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 13 1 13 7 16 1 14 7 15 1 15 7 14 1 @SUBSTRUCTURE 1 AM14 1 @COMMENT COMMENT N-OH,N-Etacetamide, ONC=O c, CCNO g @MOLECULE AM15A 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM15 -0.2837 2 N1 0.0000 0.0000 1.4541 N.3 1 AM15 -0.3546 3 C3 1.2262 0.0000 2.1181 C.2 1 AM15 0.7643 4 C4 1.2110 -0.5008 3.5448 C.3 1 AM15 -0.4018 5 O1 -0.9145 -0.9707 1.9572 O.3 1 AM15 -0.5897 6 H1 0.2491 -0.9900 -0.3953 H 1 AM15 0.1764 7 H2 -0.9908 0.2941 -0.3481 H 1 AM15 0.1724 8 H3 0.7426 0.7245 -0.3283 H 1 AM15 0.2201 9 O2 2.2265 0.4554 1.5682 O.2 1 AM15 -0.6073 10 C2 2.5288 -0.2161 4.2485 C.3 1 AM15 -0.4740 11 H7 0.3697 -0.0410 4.0739 H 1 AM15 0.1821 12 H8 0.9929 -1.5740 3.5269 H 1 AM15 0.2106 13 H9 -1.6549 -0.4275 2.2857 H 1 AM15 0.4639 14 H4 2.5015 -0.6000 5.2715 H 1 AM15 0.1594 15 H5 3.3589 -0.6871 3.7204 H 1 AM15 0.1852 16 H6 2.7283 0.8565 4.2844 H 1 AM15 0.1765 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 13 1 13 10 16 1 14 10 15 1 15 10 14 1 @SUBSTRUCTURE 1 AM15 1 @COMMENT COMMENT N-OH,N-Mepropionamide, ONC=O t CCC=O c @MOLECULE AM15B 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM15 -0.2810 2 N1 0.0000 0.0000 1.4542 N.3 1 AM15 -0.3471 3 C3 1.2275 0.0000 2.1169 C.2 1 AM15 0.7490 4 C4 1.2104 -0.4329 3.5631 C.3 1 AM15 -0.3965 5 O1 -0.9230 -0.9618 1.9592 O.3 1 AM15 -0.5911 6 H1 0.2559 -0.9882 -0.3953 H 1 AM15 0.1772 7 H2 -0.9930 0.2874 -0.3479 H 1 AM15 0.1706 8 H3 0.7372 0.7294 -0.3290 H 1 AM15 0.2200 9 O2 2.2293 0.4362 1.5532 O.2 1 AM15 -0.6048 10 C2 0.4227 0.5377 4.4450 C.3 1 AM15 -0.4874 11 H7 0.7950 -1.4400 3.6446 H 1 AM15 0.2075 12 H8 2.2579 -0.4615 3.8710 H 1 AM15 0.2063 13 H9 -1.6788 -0.4143 2.2428 H 1 AM15 0.4651 14 H4 0.5081 0.2529 5.4967 H 1 AM15 0.1776 15 H5 0.8064 1.5551 4.3358 H 1 AM15 0.1819 16 H6 -0.6366 0.5401 4.1820 H 1 AM15 0.1527 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 13 1 13 10 16 1 14 10 15 1 15 10 14 1 @SUBSTRUCTURE 1 AM15 1 @COMMENT COMMENT N-OH,N-Mepropionamide, ONC=O t CCC=O sk @MOLECULE AM15C 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM15 -0.2862 2 N1 0.0000 0.0000 1.4472 N.3 1 AM15 -0.3183 3 C3 1.1096 0.0000 2.2464 C.2 1 AM15 0.7719 4 C4 2.3358 -0.7208 1.7315 C.3 1 AM15 -0.4330 5 O1 -1.0306 0.8541 1.9151 O.3 1 AM15 -0.6088 6 H1 0.7228 -0.7318 -0.3569 H 1 AM15 0.1804 7 H2 -0.9960 -0.2907 -0.3351 H 1 AM15 0.2095 8 H3 0.2378 0.9930 -0.3961 H 1 AM15 0.1819 9 O2 1.0499 0.5240 3.3701 O.2 1 AM15 -0.6621 10 C2 3.3389 -0.9741 2.8482 C.3 1 AM15 -0.4717 11 H7 2.0353 -1.6632 1.2622 H 1 AM15 0.1997 12 H8 2.7921 -0.1113 0.9411 H 1 AM15 0.1988 13 H9 -0.6703 1.0905 2.8065 H 1 AM15 0.4985 14 H4 4.2265 -1.4728 2.4511 H 1 AM15 0.1637 15 H5 3.6404 -0.0362 3.3153 H 1 AM15 0.1935 16 H6 2.9026 -1.6057 3.6239 H 1 AM15 0.1822 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 13 1 13 10 16 1 14 10 15 1 15 10 14 1 @SUBSTRUCTURE 1 AM15 1 @COMMENT COMMENT N-OH,N-Mepropionamide, ONC=O c CCC=O c @MOLECULE AM15D 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM15 -0.2845 2 N1 0.0000 0.0000 1.4461 N.3 1 AM15 -0.3085 3 C3 1.0888 0.0000 2.2708 C.2 1 AM15 0.7500 4 C4 2.3173 -0.7439 1.8076 C.3 1 AM15 -0.4178 5 O1 -1.0652 0.8056 1.9169 O.3 1 AM15 -0.6082 6 H1 0.7470 -0.7058 -0.3587 H 1 AM15 0.1786 7 H2 -0.9853 -0.3266 -0.3346 H 1 AM15 0.2091 8 H3 0.2004 1.0012 -0.3955 H 1 AM15 0.1840 9 O2 0.9897 0.4995 3.4046 O.2 1 AM15 -0.6630 10 C2 2.1024 -2.2590 1.8270 C.3 1 AM15 -0.4927 11 H7 2.6283 -0.4083 0.8132 H 1 AM15 0.1852 12 H8 3.1058 -0.4638 2.5093 H 1 AM15 0.2218 13 H9 -0.7208 1.0372 2.8167 H 1 AM15 0.4994 14 H4 3.0298 -2.7810 1.5786 H 1 AM15 0.1793 15 H5 1.7855 -2.5789 2.8225 H 1 AM15 0.1925 16 H6 1.3340 -2.5658 1.1138 H 1 AM15 0.1746 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 13 1 13 10 16 1 14 10 15 1 15 10 14 1 @SUBSTRUCTURE 1 AM15 1 @COMMENT COMMENT N-OH,N-Mepropionamide, ONC=O c CCC=O sk @MOLECULE AM16A 19 18 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM16 -0.6583 2 C2 0.0000 0.0000 1.2400 C.2 1 AM16 0.7649 3 N1 1.1528 0.0000 1.9623 N.3 1 AM16 -0.7912 4 C4 2.4583 -0.0007 1.3154 C.3 1 AM16 -0.2205 5 C5 2.8947 -1.4073 0.9049 C.2 1 AM16 0.7496 6 O2 3.7603 -2.0289 1.5303 O.2 1 AM16 -0.6395 7 N2 2.2467 -1.8879 -0.1871 N.3 1 AM16 -0.8076 8 C3 -1.2810 0.0695 2.0395 C.3 1 AM16 -0.5727 9 H2 1.1129 -0.1179 2.9660 H 1 AM16 0.4014 10 H3 1.4551 -1.3495 -0.5313 H 1 AM16 0.4497 11 C1 2.4542 -3.2528 -0.6327 C.3 1 AM16 -0.2755 12 H5 2.4030 0.6602 0.4456 H 1 AM16 0.2283 13 H6 3.1996 0.3822 2.0185 H 1 AM16 0.2211 14 H1 1.8522 -3.9683 -0.0617 H 1 AM16 0.1654 15 H4 2.1915 -3.3267 -1.6892 H 1 AM16 0.1705 16 H7 3.5063 -3.5048 -0.4990 H 1 AM16 0.2082 17 H8 -1.6351 1.1040 2.0532 H 1 AM16 0.2140 18 H9 -2.0359 -0.5397 1.5410 H 1 AM16 0.2167 19 H10 -1.1581 -0.2721 3.0702 H 1 AM16 0.1752 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 2 10 5 7 am 11 7 10 1 12 7 11 1 13 8 19 1 14 8 18 1 15 8 17 1 16 11 16 1 17 11 15 1 18 11 14 1 @SUBSTRUCTURE 1 AM16 1 @COMMENT COMMENT GLYCINE DIPEPTIDE ANALOG, C7 @MOLECULE AM16B 19 18 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM16 -0.6403 2 C2 0.0000 0.0000 1.2355 C.2 1 AM16 0.7605 3 N1 1.1572 0.0000 1.9506 N.3 1 AM16 -0.8247 4 C4 2.4278 0.0773 1.2797 C.3 1 AM16 -0.1658 5 C5 3.5169 0.2508 2.3317 C.2 1 AM16 0.7681 6 O2 3.2500 0.3592 3.5335 O.2 1 AM16 -0.6508 7 N2 4.7802 0.2727 1.8334 N.3 1 AM16 -0.8014 8 C3 -1.2726 -0.0576 2.0531 C.3 1 AM16 -0.5727 9 H2 1.1873 0.0959 2.9600 H 1 AM16 0.4293 10 H3 4.9071 0.1895 0.8330 H 1 AM16 0.3915 11 C1 5.9479 0.4534 2.6775 C.3 1 AM16 -0.2898 12 H5 2.6137 -0.8276 0.6866 H 1 AM16 0.2079 13 H6 2.4428 0.9200 0.5756 H 1 AM16 0.2157 14 H1 6.6460 -0.3784 2.5542 H 1 AM16 0.1748 15 H4 6.4596 1.3916 2.4456 H 1 AM16 0.1747 16 H7 5.5973 0.4810 3.7083 H 1 AM16 0.2340 17 H8 -1.1301 0.2809 3.0823 H 1 AM16 0.1750 18 H9 -2.0266 0.5614 1.5649 H 1 AM16 0.2089 19 H10 -1.6405 -1.0872 2.0707 H 1 AM16 0.2051 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 2 10 5 7 am 11 7 10 1 12 7 11 1 13 8 19 1 14 8 18 1 15 8 17 1 16 11 16 1 17 11 15 1 18 11 14 1 @SUBSTRUCTURE 1 AM16 1 @COMMENT COMMENT GLYCINE DIPEPTIDE, C5 @MOLECULE AM17A 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM17 -0.6609 2 C2 0.0000 0.0000 1.2407 C.2 1 AM17 0.7709 3 N1 1.1497 0.0000 1.9671 N.3 1 AM17 -0.7991 4 C4 2.4700 0.0102 1.3390 C.3 1 AM17 -0.0624 5 C5 2.8666 -1.4220 0.9512 C.2 1 AM17 0.7788 6 O2 3.6620 -2.0882 1.6231 O.2 1 AM17 -0.6478 7 N2 2.2611 -1.8704 -0.1784 N.3 1 AM17 -0.8150 8 C3 -1.2841 0.0670 2.0363 C.3 1 AM17 -0.5722 9 H2 1.1062 -0.1103 2.9731 H 1 AM17 0.3971 10 H4 1.4897 -1.3112 -0.5373 H 1 AM17 0.4495 11 C1 2.4112 -3.2518 -0.5977 C.3 1 AM17 -0.2765 12 H3 2.3693 0.6117 0.4293 H 1 AM17 0.2298 13 C13 3.4900 0.6265 2.2787 C.3 1 AM17 -0.4881 14 H5 4.4660 0.6730 1.7913 H 1 AM17 0.1910 15 H6 3.1840 1.6376 2.5597 H 1 AM17 0.1690 16 H7 3.6024 0.0087 3.1725 H 1 AM17 0.1896 17 H1 1.7569 -3.9269 -0.0349 H 1 AM17 0.1653 18 H8 2.1764 -3.3279 -1.6605 H 1 AM17 0.1708 19 H9 3.4445 -3.5550 -0.4287 H 1 AM17 0.2069 20 H10 -1.6559 1.0953 2.0230 H 1 AM17 0.2131 21 H11 -2.0278 -0.5664 1.5510 H 1 AM17 0.2155 22 H12 -1.1587 -0.2474 3.0753 H 1 AM17 0.1746 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 7 am 10 5 6 2 11 7 11 1 12 7 10 1 13 8 22 1 14 8 21 1 15 8 20 1 16 11 19 1 17 11 18 1 18 11 17 1 19 13 16 1 20 13 15 1 21 13 14 1 @SUBSTRUCTURE 1 AM17 1 @COMMENT COMMENT ALANINE DIPEPTIDE, C7EQ @MOLECULE AM17B 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM17 -0.6461 2 C2 0.0000 0.0000 1.2365 C.2 1 AM17 0.7641 3 N1 1.1528 0.0000 1.9596 N.3 1 AM17 -0.8249 4 C4 2.4421 -0.0484 1.3095 C.3 1 AM17 -0.0309 5 C5 3.4393 -0.5728 2.3381 C.2 1 AM17 0.7868 6 O2 3.2110 -0.5053 3.5523 O.2 1 AM17 -0.6582 7 N2 4.5955 -1.0582 1.8161 N.3 1 AM17 -0.7990 8 C3 -1.2773 0.0476 2.0479 C.3 1 AM17 -0.5728 9 H2 1.1671 -0.0593 2.9725 H 1 AM17 0.4272 10 H4 4.6726 -1.1414 0.8109 H 1 AM17 0.3913 11 C1 5.6768 -1.5541 2.6489 C.3 1 AM17 -0.2891 12 H3 2.3695 -0.7406 0.4608 H 1 AM17 0.2156 13 C13 2.8670 1.3296 0.7924 C.3 1 AM17 -0.4824 14 H5 3.8323 1.2821 0.2789 H 1 AM17 0.1547 15 H6 2.1108 1.6884 0.0917 H 1 AM17 0.2161 16 H7 2.9473 2.0274 1.6303 H 1 AM17 0.1775 17 H1 5.7774 -2.6399 2.5633 H 1 AM17 0.1745 18 H8 6.6217 -1.0812 2.3702 H 1 AM17 0.1739 19 H9 5.4318 -1.2992 3.6791 H 1 AM17 0.2327 20 H10 -1.6608 1.0718 2.0508 H 1 AM17 0.2044 21 H11 -2.0195 -0.5877 1.5623 H 1 AM17 0.2089 22 H12 -1.1356 -0.2773 3.0814 H 1 AM17 0.1758 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 7 am 10 5 6 2 11 7 11 1 12 7 10 1 13 8 22 1 14 8 21 1 15 8 20 1 16 11 19 1 17 11 18 1 18 11 17 1 19 13 16 1 20 13 15 1 21 13 14 1 @SUBSTRUCTURE 1 AM17 1 @COMMENT COMMENT ALANINE DIPEPTIDE, C5 @MOLECULE AM17C 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM17 -0.6657 2 C2 0.0000 0.0000 1.2414 C.2 1 AM17 0.7751 3 N1 1.1322 0.0000 1.9937 N.3 1 AM17 -0.8124 4 C4 2.5106 -0.0770 1.4909 C.3 1 AM17 -0.0496 5 C5 2.9926 1.2344 0.8543 C.2 1 AM17 0.7693 6 O2 3.9584 1.8466 1.3273 O.2 1 AM17 -0.6483 7 N2 2.3343 1.6259 -0.2618 N.3 1 AM17 -0.8212 8 C3 -1.2959 -0.0541 2.0224 C.3 1 AM17 -0.5752 9 H2 1.0216 0.0765 2.9964 H 1 AM17 0.3990 10 H4 1.4816 1.1298 -0.5139 H 1 AM17 0.4654 11 C1 2.6907 2.8718 -0.9148 C.3 1 AM17 -0.2672 12 H3 3.1383 -0.1783 2.3801 H 1 AM17 0.2222 13 C13 2.7337 -1.2861 0.5840 C.3 1 AM17 -0.4958 14 H5 3.7822 -1.3120 0.2737 H 1 AM17 0.1823 15 H6 2.5069 -2.2068 1.1290 H 1 AM17 0.1691 16 H7 2.1005 -1.2360 -0.3008 H 1 AM17 0.2141 17 H1 2.1453 2.9376 -1.8570 H 1 AM17 0.1681 18 H8 2.4455 3.7387 -0.2927 H 1 AM17 0.1721 19 H9 3.7639 2.8898 -1.1128 H 1 AM17 0.1937 20 H10 -1.1996 0.3392 3.0375 H 1 AM17 0.1754 21 H11 -2.0492 0.5182 1.4802 H 1 AM17 0.2180 22 H12 -1.6339 -1.0927 2.0805 H 1 AM17 0.2116 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 7 am 10 5 6 2 11 7 11 1 12 7 10 1 13 8 22 1 14 8 21 1 15 8 20 1 16 11 19 1 17 11 18 1 18 11 17 1 19 13 16 1 20 13 15 1 21 13 14 1 @SUBSTRUCTURE 1 AM17 1 @COMMENT COMMENT ALANINE DIPEPTIDE, C7AX @MOLECULE AM17D 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM17 -0.6113 2 C2 0.0000 0.0000 1.2310 C.2 1 AM17 0.7548 3 N1 1.1619 0.0000 1.9734 N.3 1 AM17 -0.8303 4 C4 2.4445 -0.2841 1.3249 C.3 1 AM17 -0.0227 5 C5 3.5043 -0.5636 2.3817 C.2 1 AM17 0.7400 6 O2 4.3907 -1.4017 2.2139 O.2 1 AM17 -0.6235 7 N2 3.4061 0.1996 3.5169 N.3 1 AM17 -0.7939 8 C3 -1.2741 -0.0039 2.0509 C.3 1 AM17 -0.5861 9 H2 1.0754 -0.3184 2.9336 H 1 AM17 0.3918 10 H4 2.8294 1.0314 3.4656 H 1 AM17 0.3934 11 C1 4.4762 0.1639 4.5022 C.3 1 AM17 -0.2784 12 H3 2.3684 -1.1886 0.7103 H 1 AM17 0.2309 13 C13 2.9015 0.8806 0.4437 C.3 1 AM17 -0.4977 14 H5 3.8803 0.6489 0.0142 H 1 AM17 0.1865 15 H6 2.1816 1.0364 -0.3593 H 1 AM17 0.2326 16 H7 2.9806 1.7969 1.0361 H 1 AM17 0.1501 17 H1 5.3692 0.6965 4.1585 H 1 AM17 0.1770 18 H8 4.1188 0.6124 5.4304 H 1 AM17 0.1698 19 H9 4.7455 -0.8766 4.6801 H 1 AM17 0.2134 20 H10 -1.1691 0.5748 2.9722 H 1 AM17 0.1816 21 H11 -2.0775 0.4127 1.4435 H 1 AM17 0.2200 22 H12 -1.5386 -1.0328 2.3148 H 1 AM17 0.2019 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 7 am 10 5 6 2 11 7 11 1 12 7 10 1 13 8 22 1 14 8 21 1 15 8 20 1 16 11 19 1 17 11 18 1 18 11 17 1 19 13 16 1 20 13 15 1 21 13 14 1 @SUBSTRUCTURE 1 AM17 1 @COMMENT COMMENT ALANINE DIPEPTIDE, ALPHA' @MOLECULE AM17E 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM17 -0.6085 2 C2 0.0000 0.0000 1.2300 C.2 1 AM17 0.7516 3 N1 1.1644 0.0000 1.9733 N.3 1 AM17 -0.8295 4 C4 2.4460 0.3113 1.3508 C.3 1 AM17 -0.0665 5 C5 3.5573 -0.6241 1.8357 C.2 1 AM17 0.7762 6 O2 4.7456 -0.2992 1.7552 O.2 1 AM17 -0.6453 7 N2 3.1324 -1.8190 2.3277 N.3 1 AM17 -0.7951 8 C3 -1.2730 -0.0051 2.0501 C.3 1 AM17 -0.5877 9 H2 1.0785 0.2237 2.9601 H 1 AM17 0.3848 10 H4 2.1435 -2.0215 2.2574 H 1 AM17 0.4041 11 C1 4.0690 -2.8687 2.6808 C.3 1 AM17 -0.2827 12 H3 2.2995 0.1106 0.2833 H 1 AM17 0.2657 13 C13 2.8394 1.7715 1.5387 C.3 1 AM17 -0.4775 14 H5 3.8069 1.9593 1.0718 H 1 AM17 0.2134 15 H6 2.0829 2.4188 1.0878 H 1 AM17 0.1742 16 H7 2.9261 2.0121 2.6032 H 1 AM17 0.1540 17 H1 3.7191 -3.3963 3.5708 H 1 AM17 0.1665 18 H8 4.2004 -3.5874 1.8651 H 1 AM17 0.1720 19 H9 5.0285 -2.3961 2.8884 H 1 AM17 0.2251 20 H10 -1.5490 1.0238 2.3014 H 1 AM17 0.2046 21 H11 -2.0717 -0.4384 1.4483 H 1 AM17 0.2212 22 H12 -1.1624 -0.5704 2.9792 H 1 AM17 0.1793 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 7 am 10 5 6 2 11 7 11 1 12 7 10 1 13 8 22 1 14 8 21 1 15 8 20 1 16 11 19 1 17 11 18 1 18 11 17 1 19 13 16 1 20 13 15 1 21 13 14 1 @SUBSTRUCTURE 1 AM17 1 @COMMENT COMMENT ALANINE DIPEPTIDE, BETA-2 @MOLECULE AM17F 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM17 -0.6041 2 C2 0.0000 0.0000 1.2312 C.2 1 AM17 0.7367 3 N1 1.1713 0.0000 1.9588 N.3 1 AM17 -0.8195 4 C4 2.4390 -0.3577 1.3154 C.3 1 AM17 -0.0457 5 C5 2.8091 0.6412 0.2096 C.2 1 AM17 0.8001 6 O2 3.4902 0.2970 -0.7573 O.2 1 AM17 -0.6424 7 N2 2.4528 1.9338 0.4536 N.3 1 AM17 -0.7785 8 C3 -1.2691 0.0192 2.0568 C.3 1 AM17 -0.5878 9 H2 1.0923 -0.2090 2.9482 H 1 AM17 0.3861 10 H4 1.7186 2.0736 1.1354 H 1 AM17 0.3945 11 C1 2.6274 2.9318 -0.5875 C.3 1 AM17 -0.2819 12 H3 3.2071 -0.2397 2.0910 H 1 AM17 0.2080 13 C13 2.4629 -1.7887 0.7931 C.3 1 AM17 -0.4840 14 H5 3.4343 -2.0002 0.3446 H 1 AM17 0.2034 15 H6 2.2825 -2.4898 1.6135 H 1 AM17 0.1443 16 H7 1.6954 -1.9159 0.0288 H 1 AM17 0.2119 17 H1 1.8742 2.8328 -1.3766 H 1 AM17 0.1803 18 H8 2.5603 3.9258 -0.1418 H 1 AM17 0.1619 19 H9 3.6133 2.7978 -1.0314 H 1 AM17 0.2088 20 H10 -1.1599 0.6198 2.9639 H 1 AM17 0.1815 21 H11 -2.0755 0.4215 1.4437 H 1 AM17 0.2221 22 H12 -1.5318 -1.0026 2.3487 H 1 AM17 0.2042 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 7 am 10 5 6 2 11 7 11 1 12 7 10 1 13 8 22 1 14 8 21 1 15 8 20 1 16 11 19 1 17 11 18 1 18 11 17 1 19 13 16 1 20 13 15 1 21 13 14 1 @SUBSTRUCTURE 1 AM17 1 @COMMENT COMMENT ALANINE DIPEPTIDE, ALPHA-L @MOLECULE AR23A 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 AR23 0.0440 2 C2 0.0000 0.0000 1.3994 C.2 1 AR23 -0.2243 3 C3 1.1961 0.0000 2.1158 C.2 1 AR23 -0.1931 4 C4 2.4158 0.0088 1.4390 C.2 1 AR23 -0.2103 5 C5 2.4301 0.0112 0.0442 C.2 1 AR23 -0.1931 6 C6 1.2305 0.0115 -0.6664 C.2 1 AR23 -0.2244 7 C7 -1.2924 0.0619 -0.7696 C.3 1 AR23 -0.3424 8 H1 -0.9493 -0.0126 1.9330 H 1 AR23 0.1949 9 H2 1.1762 -0.0069 3.2030 H 1 AR23 0.1993 10 H3 3.3497 0.0060 1.9953 H 1 AR23 0.1980 11 H4 3.3766 0.0131 -0.4911 H 1 AR23 0.1993 12 H5 1.2478 0.0084 -1.7553 H 1 AR23 0.1949 13 H6 -2.0743 -0.4707 -0.2162 H 1 AR23 0.1693 14 C8 -1.7333 1.5055 -1.0212 C.3 1 AR23 -0.4689 15 H8 -1.1743 -0.4591 -1.7266 H 1 AR23 0.1693 16 H7 -0.9721 2.0441 -1.5921 H 1 AR23 0.1643 17 H9 -2.6728 1.5423 -1.5807 H 1 AR23 0.1589 18 H10 -1.8765 2.0325 -0.0740 H 1 AR23 0.1643 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 9 1 7 3 4 2 8 4 10 1 9 4 5 1 10 5 11 1 11 5 6 2 12 6 12 1 13 7 15 1 14 7 14 1 15 7 13 1 16 14 18 1 17 14 17 1 18 14 16 1 @SUBSTRUCTURE 1 AR23 1 @COMMENT COMMENT ETHYLBENZENE, C-C-C-C SKEW @MOLECULE AR23T 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 AR23 0.0399 2 C2 0.0000 0.0000 1.4018 C.2 1 AR23 -0.2244 3 C3 1.1897 0.0000 2.1247 C.2 1 AR23 -0.1934 4 C4 2.4139 0.0009 1.4535 C.2 1 AR23 -0.2104 5 C5 2.4297 0.0010 0.0609 C.2 1 AR23 -0.1937 6 C6 1.2327 0.0004 -0.6591 C.2 1 AR23 -0.2344 7 C7 -1.3261 -0.0004 -0.7294 C.3 1 AR23 -0.3215 8 H1 -0.9514 -0.0001 1.9324 H 1 AR23 0.1934 9 H2 1.1628 -0.0004 3.2117 H 1 AR23 0.1989 10 H3 3.3460 0.0015 2.0127 H 1 AR23 0.1976 11 H4 3.3774 0.0015 -0.4725 H 1 AR23 0.1981 12 H5 1.2722 0.0005 -1.7444 H 1 AR23 0.2023 13 H6 -1.9027 0.8738 -0.4015 H 1 AR23 0.1733 14 C8 -1.2463 -0.0004 -2.2510 C.3 1 AR23 -0.4968 15 H8 -1.9026 -0.8745 -0.4012 H 1 AR23 0.1734 16 H7 -0.7237 -0.8856 -2.6230 H 1 AR23 0.1648 17 H9 -2.2513 -0.0010 -2.6816 H 1 AR23 0.1680 18 H10 -0.7245 0.8852 -2.6231 H 1 AR23 0.1648 @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 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 14 16 1 17 14 17 1 18 14 18 1 @SUBSTRUCTURE 1 AR23 1 @COMMENT COMMENT ETHYLBENZENE, C-C-C-C =0 DEG @MOLECULE CA01A 5 4 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 METI -0.5272 2 C2 0.0000 0.0000 1.2124 C.2 1 METI 0.5423 3 O3 1.1048 0.0000 1.9891 O.3 1 METI -0.6744 4 H4 -0.8929 0.0000 1.8481 H 1 METI 0.1918 5 H5 1.8682 0.0000 1.3746 H 1 METI 0.4675 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 @SUBSTRUCTURE 1 METI 1 @COMMENT COMMENT CIS-METHANOIC ACID @MOLECULE CA01B 5 4 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 METI -0.4950 2 C2 0.0000 0.0000 1.2061 C.2 1 METI 0.5415 3 O3 1.1438 0.0000 1.9347 O.3 1 METI -0.6640 4 H4 -0.9170 -0.0001 1.8205 H 1 METI 0.1559 5 H5 0.9181 0.0010 2.8825 H 1 METI 0.4616 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 @SUBSTRUCTURE 1 METI 1 @COMMENT COMMENT TRANS-METHANOIC ACID @MOLECULE CA02A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ETHI -0.5681 2 C2 0.0000 0.0000 1.5003 C.2 1 ETHI 0.7442 3 O3 1.2708 0.0000 1.9877 O.3 1 ETHI -0.7024 4 O4 -0.9792 0.0007 2.2226 O.2 1 ETHI -0.5688 5 H5 0.5185 0.8878 -0.3686 H 1 ETHI 0.2080 6 H6 0.5383 -0.8755 -0.3694 H 1 ETHI 0.2078 7 H7 -1.0271 -0.0108 -0.3598 H 1 ETHI 0.2123 8 H8 1.1762 0.0011 2.9621 H 1 ETHI 0.4669 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 5 1 1 5 6 1 1 6 7 1 1 7 8 3 1 @SUBSTRUCTURE 1 ETHI 1 @COMMENT COMMENT CIS-ETHANOIC ACID @MOLECULE CA02B 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ETHI -0.6234 2 C2 0.0000 0.0000 1.5112 C.2 1 ETHI 0.7741 3 O3 1.2377 0.0000 2.0911 O.3 1 ETHI -0.7024 4 O4 -0.9922 0.0004 2.2045 O.2 1 ETHI -0.5366 5 H5 0.5147 0.8861 -0.3828 H 1 ETHI 0.1984 6 H6 0.5154 -0.8856 -0.3828 H 1 ETHI 0.1983 7 H7 -1.0288 -0.0004 -0.3544 H 1 ETHI 0.2309 8 H8 1.9246 -0.0002 1.4014 H 1 ETHI 0.4607 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 5 1 1 5 6 1 1 6 7 1 1 7 8 3 1 @SUBSTRUCTURE 1 ETHI 1 @COMMENT COMMENT TRANS-ETHANOIC ACID @MOLECULE CA03A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PRPI -0.4783 2 C2 0.0000 0.0000 1.5201 C.3 1 PRPI -0.4128 3 C3 1.3914 0.0000 2.0926 C.2 1 PRPI 0.7697 4 O4 1.3644 -0.0012 3.4532 O.3 1 PRPI -0.7141 5 O5 2.4304 0.0013 1.4572 O.2 1 PRPI -0.5756 6 H6 0.5141 0.8811 -0.3875 H 1 PRPI 0.1828 7 H7 0.5149 -0.8807 -0.3875 H 1 PRPI 0.1827 8 H8 -1.0242 -0.0005 -0.3799 H 1 PRPI 0.1663 9 H9 -0.5238 -0.8729 1.9243 H 1 PRPI 0.2064 10 H10 -0.5232 0.8734 1.9241 H 1 PRPI 0.2064 11 H11 2.3029 -0.0010 3.7331 H 1 PRPI 0.4664 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 2 1 10 11 4 1 @SUBSTRUCTURE 1 PRPI 1 @COMMENT COMMENT PROPANOIC ACID, C-C-C=O CIS @MOLECULE CA03B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PRPI -0.4995 2 C2 0.0000 0.0000 1.5294 C.3 1 PRPI -0.3985 3 C3 1.3927 0.0000 2.0953 C.2 1 PRPI 0.7586 4 O4 2.0854 -1.1048 1.7007 O.3 1 PRPI -0.7089 5 O5 1.8835 0.8566 2.8085 O.2 1 PRPI -0.5748 6 H6 0.5303 0.8738 -0.3870 H 1 PRPI 0.1768 7 H7 0.4851 -0.8970 -0.3871 H 1 PRPI 0.1928 8 H8 -1.0245 0.0319 -0.3778 H 1 PRPI 0.1776 9 H9 -0.5171 -0.8902 1.9024 H 1 PRPI 0.2005 10 H10 -0.5061 0.8812 1.9276 H 1 PRPI 0.2087 11 H11 2.9731 -1.0127 2.1040 H 1 PRPI 0.4668 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 2 1 10 11 4 1 @SUBSTRUCTURE 1 PRPI 1 @COMMENT COMMENT PROPANOIC ACID, C-C-C=O SKEW @MOLECULE CA04A 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CA04 -0.4258 2 C2 0.0000 0.0000 1.2180 C.2 1 CA04 0.2470 3 C3 1.2672 0.0000 2.0588 C.2 1 CA04 0.7039 4 O4 1.2290 -0.0057 3.2769 O.2 1 CA04 -0.5431 5 O5 2.3828 0.0067 1.3106 O.3 1 CA04 -0.6756 6 H6 3.1328 0.0040 1.9416 H 1 CA04 0.4777 7 H7 -0.9182 -0.0009 1.8297 H 1 CA04 0.2159 @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, O=C-C=O TRANS, O=C-O-H CIS @MOLECULE CA04B 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CA04 -0.4780 2 C2 0.0000 0.0000 1.2252 C.2 1 CA04 0.2327 3 C3 1.3107 0.0000 2.0013 C.2 1 CA04 0.7325 4 O4 1.3384 0.0006 3.2152 O.2 1 CA04 -0.5201 5 O5 2.3932 -0.0007 1.2091 O.3 1 CA04 -0.7045 6 H6 2.0642 -0.0009 0.2823 H 1 CA04 0.5004 7 H7 -0.9164 -0.0006 1.8335 H 1 CA04 0.2371 @BOND 1 1 2 2 2 2 3 1 3 2 7 1 4 3 4 2 5 3 5 1 6 5 6 1 @SUBSTRUCTURE 1 CA04 1 @COMMENT COMMENT GLYOXYLIC ACID, O=C-C=O TRANS, O=C-O-H TRANS @MOLECULE CA05A 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CA05 -0.5870 2 C2 0.0000 0.0000 1.2197 C.2 1 CA05 0.7213 3 O3 1.1167 0.0000 1.9758 O.3 1 CA05 -0.6987 4 H4 1.8723 0.0023 1.3521 H 1 CA05 0.4771 5 C5 -1.2571 0.0191 2.0547 C.3 1 CA05 -0.0382 6 H6 -1.2558 0.9438 2.6477 H 1 CA05 0.1970 7 H7 -1.2249 -0.8198 2.7591 H 1 CA05 0.2027 8 O8 -2.4010 -0.0690 1.2385 O.3 1 CA05 -0.7494 9 H9 -2.0810 0.0069 0.3193 H 1 CA05 0.4751 @BOND 1 1 2 2 2 2 5 1 3 2 3 1 4 3 4 1 5 5 8 1 6 5 7 1 7 5 6 1 8 8 9 1 @SUBSTRUCTURE 1 CA05 1 @COMMENT COMMENT GLYCOLIC ACID, O=C-C-O CIS @MOLECULE CA05B 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CA05 -0.5618 2 C2 0.0000 0.0000 1.2150 C.2 1 CA05 0.7421 3 O3 1.1347 0.0000 1.9657 O.3 1 CA05 -0.7252 4 H4 1.8799 -0.0186 1.3305 H 1 CA05 0.4763 5 C5 -1.2291 0.0800 2.0949 C.3 1 CA05 -0.0780 6 H6 -2.0396 -0.4458 1.5897 H 1 CA05 0.2222 7 H7 -1.5089 1.1430 2.1589 H 1 CA05 0.1903 8 O8 -1.0650 -0.5097 3.3680 O.3 1 CA05 -0.7276 9 H9 -0.2417 -0.1543 3.7444 H 1 CA05 0.4618 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 3 4 1 5 5 6 1 6 5 7 1 7 5 8 1 8 8 9 1 @SUBSTRUCTURE 1 CA05 1 @COMMENT COMMENT GLYCOLIC ACID, O=C-C-O SKEW @MOLECULE CA07A 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 PPEN -0.5854 2 C2 0.0000 0.0000 1.2204 C.2 1 PPEN 0.7819 3 C3 1.2213 0.0000 2.0496 C.2 1 PPEN -0.2613 4 C4 1.2110 0.0001 3.3877 C.2 1 PPEN -0.3433 5 O5 -1.1465 0.0000 1.9532 O.3 1 PPEN -0.7267 6 H6 -1.8697 0.0000 1.2939 H 1 PPEN 0.4699 7 H7 0.2825 0.0001 3.9465 H 1 PPEN 0.2295 8 H8 2.1368 0.0001 3.9530 H 1 PPEN 0.2049 9 H9 2.1456 0.0000 1.4815 H 1 PPEN 0.2305 @BOND 1 1 2 2 2 2 5 1 3 2 3 1 4 3 9 1 5 3 4 2 6 4 8 1 7 4 7 1 8 5 6 1 @SUBSTRUCTURE 1 PPEN 1 @COMMENT COMMENT PROPENOIC ACID, C=C-C=O TRANS @MOLECULE CA07B 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 PPEN -0.5934 2 C2 0.0000 0.0000 1.2193 C.2 1 PPEN 0.7764 3 C3 1.1937 0.0000 2.0931 C.2 1 PPEN -0.2645 4 C4 2.4175 -0.0002 1.5540 C.2 1 PPEN -0.3340 5 O5 -1.1421 0.0002 1.9568 O.3 1 PPEN -0.7199 6 H6 -1.8743 -0.0003 1.3067 H 1 PPEN 0.4683 7 H7 2.5403 -0.0004 0.4759 H 1 PPEN 0.2340 8 H8 3.3102 -0.0002 2.1692 H 1 PPEN 0.2040 9 H9 1.0271 0.0002 3.1650 H 1 PPEN 0.2290 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 3 4 2 5 3 9 1 6 4 7 1 7 4 8 1 8 5 6 1 @SUBSTRUCTURE 1 PPEN 1 @COMMENT COMMENT PROPENOIC ACID, C=C-C=O CIS @MOLECULE CA08A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.3 1 CA08 -0.6904 2 C2 0.0000 0.0000 1.3301 C.2 1 CA08 0.7352 3 C3 1.4085 0.0000 1.9379 C.2 1 CA08 0.7352 4 O4 1.4085 -0.0002 3.2680 O.3 1 CA08 -0.6904 5 O5 2.4020 0.0002 1.2318 O.2 1 CA08 -0.5558 6 O6 -0.9935 -0.0001 2.0362 O.2 1 CA08 -0.5558 7 H7 0.9447 0.0002 -0.2783 H 1 CA08 0.5109 8 H8 0.4638 -0.0003 3.5463 H 1 CA08 0.5109 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 6 2 5 3 4 1 6 3 5 2 7 4 8 1 @SUBSTRUCTURE 1 CA08 1 @COMMENT COMMENT OXALIC ACID, HOC=O TRANS, TRANS @MOLECULE CA08B 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.3 1 CA08 -0.6762 2 C2 0.0000 0.0000 1.3447 C.2 1 CA08 0.7202 3 C3 1.4361 0.0000 1.8649 C.2 1 CA08 0.7202 4 O4 1.4361 0.0030 3.2095 O.3 1 CA08 -0.6762 5 O5 2.4248 -0.0023 1.1595 O.2 1 CA08 -0.5239 6 O6 -0.9887 0.0000 2.0500 O.2 1 CA08 -0.5239 7 H7 -0.9434 -0.0002 -0.2659 H 1 CA08 0.4800 8 H8 2.3794 0.0024 3.4754 H 1 CA08 0.4800 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 6 2 5 3 4 1 6 3 5 2 7 4 8 1 @SUBSTRUCTURE 1 CA08 1 @COMMENT COMMENT OXALIC ACID, HOC=O CIS, CIS @MOLECULE CA08C 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.3 1 CA08 -0.7067 2 C2 0.0000 0.0000 1.3426 C.2 1 CA08 0.7568 3 C3 1.4297 0.0000 1.8974 C.2 1 CA08 0.6990 4 O4 1.4631 -0.0002 3.2297 O.3 1 CA08 -0.6602 5 O5 2.4049 -0.0001 1.1585 O.2 1 CA08 -0.5766 6 O6 -0.9947 0.0000 2.0310 O.2 1 CA08 -0.5027 7 H7 0.9380 0.0001 -0.2914 H 1 CA08 0.5048 8 H8 2.4096 -0.0002 3.4867 H 1 CA08 0.4856 @BOND 1 1 7 1 2 1 2 1 3 2 6 2 4 2 3 1 5 3 5 2 6 3 4 1 7 4 8 1 @SUBSTRUCTURE 1 CA08 1 @COMMENT COMMENT OXALIC ACID, HOC=O CIS, TRANS @MOLECULE CA09A 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CA09 -0.5615 2 C2 0.0000 0.0000 1.4924 C.2 1 CA09 0.4339 3 C3 1.3690 0.0000 2.1905 C.2 1 CA09 0.7477 4 O4 1.2689 0.0005 3.5275 O.3 1 CA09 -0.7108 5 O5 -1.0061 0.0000 2.2012 O.2 1 CA09 -0.5419 6 O6 2.4195 -0.0006 1.5793 O.2 1 CA09 -0.5327 7 H7 0.5398 -0.8769 -0.3675 H 1 CA09 0.2216 8 H8 -1.0256 0.0006 -0.3676 H 1 CA09 0.2184 9 H9 0.5403 0.8766 -0.3676 H 1 CA09 0.2216 10 H10 0.3040 0.0014 3.7253 H 1 CA09 0.5037 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 5 2 7 3 4 1 8 3 6 2 9 4 10 1 @SUBSTRUCTURE 1 CA09 1 @COMMENT COMMENT PYRUVIC ACID, H-O-C=0 TRANS @MOLECULE CA09B 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CA09 -0.5605 2 C2 0.0000 0.0000 1.5005 C.2 1 CA09 0.4474 3 C3 1.3916 0.0000 2.1436 C.2 1 CA09 0.7157 4 O4 1.3308 -0.0006 3.4866 O.3 1 CA09 -0.6773 5 O5 -1.0039 -0.0001 2.1985 O.2 1 CA09 -0.4823 6 O6 2.4244 0.0004 1.4940 O.2 1 CA09 -0.5535 7 H7 0.5330 0.8776 -0.3753 H 1 CA09 0.2108 8 H8 0.5330 -0.8776 -0.3754 H 1 CA09 0.2108 9 H9 -1.0295 -0.0001 -0.3568 H 1 CA09 0.2140 10 H10 2.2613 -0.0008 3.7949 H 1 CA09 0.4749 @BOND 1 1 9 1 2 1 8 1 3 1 7 1 4 1 2 1 5 2 5 2 6 2 3 1 7 3 6 2 8 3 4 1 9 4 10 1 @SUBSTRUCTURE 1 CA09 1 @COMMENT COMMENT PYRUVIC ACID, H-O-C=O CIS @MOLECULE CE01A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 MEFR 0.5563 2 O2 0.0000 0.0000 1.3451 O.3 1 MEFR -0.5858 3 C3 1.3180 0.0000 1.9312 C.3 1 MEFR -0.1910 4 O4 0.9857 0.0006 -0.7094 O.2 1 MEFR -0.5392 5 H5 -1.0369 -0.0005 -0.3595 H 1 MEFR 0.1919 6 H6 1.8682 -0.8901 1.6245 H 1 MEFR 0.1897 7 H7 1.8692 0.8887 1.6223 H 1 MEFR 0.1898 8 H8 1.1510 0.0014 3.0056 H 1 MEFR 0.1883 @BOND 1 1 2 1 2 2 3 1 3 1 4 2 4 5 1 1 5 6 3 1 6 7 3 1 7 8 3 1 @SUBSTRUCTURE 1 MEFR 1 @COMMENT COMMENT CIS-METHYL FORMATE @MOLECULE CE01B 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 MEFR 0.5714 2 O2 0.0000 0.0000 1.3526 O.3 1 MEFR -0.5719 3 C3 1.2731 0.0000 2.0112 C.3 1 MEFR -0.1848 4 O4 -1.0158 -0.0054 -0.6527 O.2 1 MEFR -0.5130 5 H5 1.0153 0.0064 -0.4358 H 1 MEFR 0.1501 6 H6 1.3487 -0.9068 2.6120 H 1 MEFR 0.1924 7 H7 2.0959 0.0310 1.2907 H 1 MEFR 0.1621 8 H8 1.3211 0.8773 2.6565 H 1 MEFR 0.1936 @BOND 1 1 2 1 2 2 3 1 3 1 4 2 4 5 1 1 5 6 3 1 6 7 3 1 7 8 3 1 @SUBSTRUCTURE 1 MEFR 1 @COMMENT COMMENT TRANS-METHYL FORMATE @MOLECULE CE01J 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 MEFR 0.5762 2 O2 0.0000 0.0000 1.3521 O.3 1 MEFR -0.5702 3 C3 1.3002 0.0000 1.9637 C.3 1 MEFR -0.2056 4 O4 -1.0168 0.0000 -0.6527 O.2 1 MEFR -0.5132 5 H5 1.0145 0.0000 -0.4384 H 1 MEFR 0.1499 6 H6 1.8635 -0.8953 1.6892 H 1 MEFR 0.1762 7 H7 1.8635 0.8954 1.6893 H 1 MEFR 0.1762 8 H8 1.1161 0.0000 3.0356 H 1 MEFR 0.2105 @BOND 1 1 2 1 2 2 3 1 3 1 4 2 4 5 1 1 5 6 3 1 6 7 3 1 7 8 3 1 @SUBSTRUCTURE 1 MEFR 1 @COMMENT COMMENT TRANS-METHYL FORMATE, H8-C3-O2-C1 = 180 @MOLECULE CE01K 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 MEFR 0.5734 2 O2 0.0000 0.0000 1.3521 O.3 1 MEFR -0.5708 3 C3 1.2850 0.0000 1.9903 C.3 1 MEFR -0.1934 4 O4 -1.0143 -0.0659 -0.6527 O.2 1 MEFR -0.5129 5 H5 1.0121 0.0777 -0.4367 H 1 MEFR 0.1492 6 H6 1.6109 -1.0261 2.1749 H 1 MEFR 0.1841 7 H7 2.0310 0.5217 1.3843 H 1 MEFR 0.1664 8 H8 1.1575 0.5221 2.9367 H 1 MEFR 0.2040 @BOND 1 1 2 1 2 2 3 1 3 1 4 2 4 5 1 1 5 6 3 1 6 7 3 1 7 8 3 1 @SUBSTRUCTURE 1 MEFR 1 @COMMENT COMMENT TRANS-METHYL FORMATE H8-C3-O2-C1 = 150 @MOLECULE CE01L 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 MEFR 0.5714 2 O2 0.0000 0.0000 1.3525 O.3 1 MEFR -0.5717 3 C3 1.2732 0.0000 2.0108 C.3 1 MEFR -0.1848 4 O4 -1.0158 0.0011 -0.6529 O.2 1 MEFR -0.5131 5 H5 1.0154 -0.0013 -0.4358 H 1 MEFR 0.1501 6 H6 1.3310 -0.8879 2.6410 H 1 MEFR 0.1932 7 H7 2.0960 -0.0092 1.2897 H 1 MEFR 0.1621 8 H8 1.3391 0.8967 2.6277 H 1 MEFR 0.1928 @BOND 1 1 2 1 2 2 3 1 3 1 4 2 4 5 1 1 5 6 3 1 6 7 3 1 7 8 3 1 @SUBSTRUCTURE 1 MEFR 1 @COMMENT COMMENT TRANS-METHYL FORMATE H8-C3-O2-C1 = 120 @MOLECULE CE02A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 MEPR -0.6163 2 C2 0.0000 0.0000 1.5102 C.2 1 MEPR 0.7887 3 O3 1.2063 0.0000 2.1485 O.3 1 MEPR -0.6056 4 C4 2.4202 -0.0002 1.3908 C.3 1 MEPR -0.1873 5 O5 -1.0115 0.0001 2.1813 O.2 1 MEPR -0.5480 6 H6 0.5071 -0.8825 -0.3979 H 1 MEPR 0.1979 7 H7 -1.0374 -0.0017 -0.3291 H 1 MEPR 0.2297 8 H8 0.5041 0.8843 -0.3978 H 1 MEPR 0.1980 9 H9 3.2160 0.0038 2.1336 H 1 MEPR 0.2070 10 H10 2.5109 -0.8965 0.7720 H 1 MEPR 0.1680 11 H11 2.5077 0.8920 0.7658 H 1 MEPR 0.1679 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 2 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 4 1 9 10 4 1 10 11 4 1 @SUBSTRUCTURE 1 MEPR 1 @COMMENT COMMENT TRANS-METHYL ACETATE @MOLECULE CE02B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 MEPR -0.5623 2 C2 0.0000 0.0000 1.5028 C.2 1 MEPR 0.7729 3 O3 1.2704 0.0000 1.9779 O.3 1 MEPR -0.6157 4 C4 1.3586 0.0041 3.4146 C.3 1 MEPR -0.1834 5 O5 -0.9851 0.0020 2.2196 O.2 1 MEPR -0.5809 6 H6 0.5057 0.8947 -0.3699 H 1 MEPR 0.2039 7 H7 -1.0277 -0.0230 -0.3591 H 1 MEPR 0.2080 8 H8 0.5481 -0.8683 -0.3718 H 1 MEPR 0.2037 9 H9 0.8770 0.8931 3.8239 H 1 MEPR 0.1855 10 H10 0.8798 -0.8842 3.8286 H 1 MEPR 0.1855 11 H11 2.4243 0.0063 3.6338 H 1 MEPR 0.1829 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 2 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 4 1 9 10 4 1 10 11 4 1 @SUBSTRUCTURE 1 MEPR 1 @COMMENT COMMENT CIS-METHYL ACETATE @MOLECULE CE05A 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CE05 -0.4503 2 C2 0.0000 0.0000 1.3297 C.2 1 CE05 0.1555 3 O3 1.2195 0.0000 2.0065 O.3 1 CE05 -0.5921 4 C4 1.1716 0.0000 3.3647 C.2 1 CE05 0.5599 5 O5 0.1730 0.0000 4.0499 O.2 1 CE05 -0.5261 6 H6 -0.9410 0.0000 -0.5338 H 1 CE05 0.1952 7 H7 0.9217 0.0000 -0.5685 H 1 CE05 0.2022 8 H8 -0.8772 0.0000 1.9646 H 1 CE05 0.2530 9 H9 2.2006 0.0000 3.7434 H 1 CE05 0.2028 @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, C=C-O-C TRANS @MOLECULE CE05B 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CE05 -0.4353 2 C2 0.0000 0.0000 1.3342 C.2 1 CE05 0.1467 3 O3 1.0777 0.0000 2.2194 O.3 1 CE05 -0.6040 4 C4 2.3685 0.0008 1.7995 C.2 1 CE05 0.5668 5 O5 2.7776 0.0013 0.6599 O.2 1 CE05 -0.5185 6 H6 -0.9666 0.0003 -0.4892 H 1 CE05 0.1872 7 H7 0.8909 -0.0005 -0.6054 H 1 CE05 0.2503 8 H8 -0.9099 0.0005 1.9224 H 1 CE05 0.2105 9 H9 3.0044 0.0009 2.6938 H 1 CE05 0.1963 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 @SUBSTRUCTURE 1 CE05 1 @COMMENT COMMENT VINYL FORMATE, C=C-O-C CIS @MOLECULE CE06A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CE06 0.5595 2 O2 0.0000 0.0000 1.3447 O.3 1 CE06 -0.6000 3 C3 1.3188 0.0000 1.9473 C.3 1 CE06 -0.0116 4 O4 0.9840 -0.0004 -0.7128 O.2 1 CE06 -0.5414 5 H5 -1.0373 0.0005 -0.3603 H 1 CE06 0.1902 6 H6 1.8616 -0.8838 1.6024 H 1 CE06 0.1863 7 H7 1.8623 0.8831 1.6017 H 1 CE06 0.1863 8 C2 1.1127 0.0010 3.4424 C.3 1 CE06 -0.4971 9 H1 2.0804 0.0006 3.9509 H 1 CE06 0.1694 10 H2 0.5574 0.8879 3.7531 H 1 CE06 0.1793 11 H3 0.5562 -0.8851 3.7536 H 1 CE06 0.1793 @BOND 1 1 5 1 2 1 4 2 3 1 2 1 4 2 3 1 5 3 8 1 6 3 7 1 7 3 6 1 8 8 11 1 9 8 10 1 10 8 9 1 @SUBSTRUCTURE 1 CE06 1 @COMMENT COMMENT CIS-ETHYL FORMATE, C-O-C-C ANTI @MOLECULE CE06B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CE06 0.5602 2 O2 0.0000 0.0000 1.3454 O.3 1 CE06 -0.6000 3 C3 1.3140 0.0000 1.9626 C.3 1 CE06 -0.0222 4 O4 0.9789 0.0041 -0.7202 O.2 1 CE06 -0.5443 5 H5 -1.0386 0.0009 -0.3561 H 1 CE06 0.1898 6 H6 1.9652 0.6745 1.4035 H 1 CE06 0.1998 7 H7 1.1366 0.4073 2.9584 H 1 CE06 0.1848 8 C2 1.8812 -1.4019 2.0194 C.3 1 CE06 -0.5081 9 H1 2.8302 -1.3979 2.5632 H 1 CE06 0.1672 10 H2 1.1891 -2.0709 2.5348 H 1 CE06 0.1744 11 H3 2.0620 -1.7789 1.0121 H 1 CE06 0.1984 @BOND 1 1 5 1 2 1 4 2 3 1 2 1 4 2 3 1 5 3 8 1 6 3 7 1 7 3 6 1 8 8 11 1 9 8 10 1 10 8 9 1 @SUBSTRUCTURE 1 CE06 1 @COMMENT COMMENT CIS-ETHYL FORMATE, C-O-C-C GAUCHE @MOLECULE CE07A 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CE08 0.5630 2 O2 0.0000 0.0000 1.3448 O.3 1 CE08 -0.6128 3 C3 1.3138 0.0000 1.9816 C.3 1 CE08 0.1363 4 O4 0.9765 0.0038 -0.7242 O.2 1 CE08 -0.5459 5 H5 -1.0394 -0.0087 -0.3556 H 1 CE08 0.1884 6 H6 1.9691 -0.6395 1.3837 H 1 CE08 0.2017 7 C4 1.8523 1.4164 2.0084 C.3 1 CE08 -0.4998 8 C2 1.0910 -0.5885 3.3572 C.3 1 CE08 -0.4828 9 H1 2.0394 -0.6427 3.8985 H 1 CE08 0.1662 10 H2 0.3989 0.0360 3.9276 H 1 CE08 0.1738 11 H3 0.6729 -1.5947 3.2833 H 1 CE08 0.1788 12 H4 2.8183 1.4412 2.5208 H 1 CE08 0.1651 13 H7 1.9903 1.7923 0.9934 H 1 CE08 0.1994 14 H8 1.1570 2.0688 2.5431 H 1 CE08 0.1685 @BOND 1 1 2 1 2 1 4 2 3 1 5 1 4 2 3 1 5 3 6 1 6 3 7 1 7 3 8 1 8 7 14 1 9 7 13 1 10 7 12 1 11 8 9 1 12 8 10 1 13 8 11 1 @SUBSTRUCTURE 1 CE08 1 @COMMENT COMMENT ISOPROPYL FORMATE, C-C-O-C = G, A @MOLECULE CE07B 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CE08 0.5684 2 O2 0.0000 0.0000 1.3424 O.3 1 CE08 -0.6227 3 C3 1.2795 0.0000 2.0528 C.3 1 CE08 0.1628 4 O4 0.9618 0.0002 -0.7444 O.2 1 CE08 -0.5496 5 H5 -1.0442 -0.0003 -0.3442 H 1 CE08 0.1857 6 H6 0.9417 0.0009 3.0926 H 1 CE08 0.1846 7 C4 2.0581 -1.2753 1.7856 C.3 1 CE08 -0.5142 8 C2 2.0595 1.2740 1.7833 C.3 1 CE08 -0.5143 9 H1 2.9094 1.3275 2.4699 H 1 CE08 0.1644 10 H2 2.4307 1.2950 0.7591 H 1 CE08 0.2113 11 H3 1.4259 2.1479 1.9540 H 1 CE08 0.1741 12 H4 2.9081 -1.3286 2.4721 H 1 CE08 0.1644 13 H7 1.4236 -2.1481 1.9580 H 1 CE08 0.1741 14 H8 2.4291 -1.2986 0.7614 H 1 CE08 0.2111 @BOND 1 1 2 1 2 1 4 2 3 1 5 1 4 2 3 1 5 3 6 1 6 3 7 1 7 3 8 1 8 7 14 1 9 7 13 1 10 7 12 1 11 8 9 1 12 8 10 1 13 8 11 1 @SUBSTRUCTURE 1 CE08 1 @COMMENT COMMENT ISOPROPYL FORMATE, C-C-O-C = G, G @MOLECULE CE08A 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CE08 0.3910 2 C2 0.0000 0.0000 1.3904 C.2 1 CE08 -0.2302 3 C3 1.2193 0.0000 2.0665 C.2 1 CE08 -0.2000 4 C4 2.4177 -0.0083 1.3523 C.2 1 CE08 -0.2040 5 C5 2.3955 -0.0088 -0.0431 C.2 1 CE08 -0.2032 6 C6 1.1836 -0.0017 -0.7318 C.2 1 CE08 -0.2018 7 O1 -1.2443 0.0828 -0.6386 O.3 1 CE08 -0.6886 8 H1 -0.9470 0.0076 1.9220 H 1 CE08 0.2181 9 H2 1.2305 0.0027 3.1532 H 1 CE08 0.2075 10 H3 3.3667 -0.0116 1.8813 H 1 CE08 0.2049 11 H4 3.3272 -0.0148 -0.6026 H 1 CE08 0.2087 12 H5 1.1534 0.0001 -1.8164 H 1 CE08 0.2227 13 C7 -1.5889 -0.9541 -1.4755 C.2 1 CE08 0.7680 14 O2 -0.8819 -1.9139 -1.6966 O.2 1 CE08 -0.5526 15 C9 -2.9543 -0.6977 -2.0447 C.3 1 CE08 -0.5655 16 H6 -3.6854 -0.6370 -1.2355 H 1 CE08 0.2072 17 H7 -2.9623 0.2591 -2.5710 H 1 CE08 0.2071 18 H8 -3.2165 -1.5054 -2.7261 H 1 CE08 0.2107 @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 12 1 13 7 13 1 14 13 15 1 15 13 14 2 16 15 18 1 17 15 17 1 18 15 16 1 @SUBSTRUCTURE 1 CE08 1 @COMMENT COMMENT PHENYL ACETATE, O=C-O-C CIS @MOLECULE CE08B 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CE08 0.3669 2 C2 0.0000 0.0000 1.3928 C.2 1 CE08 -0.2333 3 C3 1.2192 0.0000 2.0693 C.2 1 CE08 -0.1972 4 C4 2.4195 0.0092 1.3570 C.2 1 CE08 -0.2055 5 C5 2.4013 0.0269 -0.0385 C.2 1 CE08 -0.1973 6 C6 1.1882 0.0269 -0.7261 C.2 1 CE08 -0.2333 7 O1 -1.2152 0.0651 -0.6809 O.3 1 CE08 -0.6684 8 H1 -0.9467 0.0131 1.9258 H 1 CE08 0.2276 9 H2 1.2301 -0.0017 3.1560 H 1 CE08 0.2147 10 H3 3.3670 0.0119 1.8885 H 1 CE08 0.2110 11 H4 3.3340 0.0473 -0.5959 H 1 CE08 0.2147 12 H5 1.1491 0.0606 -1.8114 H 1 CE08 0.2276 13 C7 -1.8559 -1.1031 -1.0497 C.2 1 CE08 0.7786 14 O2 -2.9100 -1.0145 -1.6383 O.2 1 CE08 -0.5360 15 C9 -1.1787 -2.3980 -0.6836 C.3 1 CE08 -0.6133 16 H6 -0.1872 -2.4610 -1.1373 H 1 CE08 0.2097 17 H7 -1.0477 -2.4776 0.3977 H 1 CE08 0.2097 18 H8 -1.8042 -3.2134 -1.0434 H 1 CE08 0.2238 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 9 1 7 3 4 2 8 4 10 1 9 4 5 1 10 5 11 1 11 5 6 2 12 6 12 1 13 7 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 15 17 1 18 15 18 1 @SUBSTRUCTURE 1 CE08 1 @COMMENT COMMENT PHENYL ACETATE, O=C-O-C TRANS @MOLECULE CE10A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CA10 0.7500 2 O2 0.0000 0.0000 1.2218 O.2 1 CA10 -0.6035 3 O3 1.1012 0.0000 -0.7665 O.3 1 CA10 -0.6165 4 C4 -1.2659 0.0004 -0.8274 C.3 1 CA10 -0.0300 5 C5 2.3419 0.0001 -0.0282 C.3 1 CA10 -0.1905 6 O6 -2.4033 -0.0008 0.0040 O.3 1 CA10 -0.7546 7 H7 2.4071 0.8903 0.5978 H 1 CA10 0.1930 8 H8 2.4073 -0.8900 0.5979 H 1 CA10 0.1930 9 H9 3.1210 0.0001 -0.7866 H 1 CA10 0.1931 10 H10 -2.0610 0.0002 0.9188 H 1 CA10 0.4754 11 H11 -1.2559 0.8848 -1.4767 H 1 CA10 0.1953 12 H12 -1.2556 -0.8828 -1.4783 H 1 CA10 0.1954 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 6 1 6 4 11 1 7 4 12 1 8 5 7 1 9 5 8 1 10 5 9 1 11 6 10 1 @SUBSTRUCTURE 1 CA10 1 @COMMENT COMMENT METHYL GLYCOLATE, O=C-C-O CIS @MOLECULE CE10B 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CA10 0.7703 2 O2 0.0000 0.0000 1.2165 O.2 1 CA10 -0.5758 3 O3 1.1206 0.0000 -0.7618 O.3 1 CA10 -0.6442 4 C4 -1.2357 0.0809 -0.8737 C.3 1 CA10 -0.0705 5 C5 2.3497 -0.0299 -0.0083 C.3 1 CA10 -0.1863 6 O6 -1.0723 -0.4919 -2.1555 O.3 1 CA10 -0.7331 7 H7 2.4222 0.8521 0.6286 H 1 CA10 0.1912 8 H8 2.3880 -0.9267 0.6102 H 1 CA10 0.1946 9 H9 3.1411 -0.0380 -0.7539 H 1 CA10 0.1883 10 H10 -0.2168 -0.1763 -2.4940 H 1 CA10 0.4622 11 H11 -2.0407 -0.4553 -0.3699 H 1 CA10 0.2169 12 H12 -1.5238 1.1424 -0.9264 H 1 CA10 0.1863 @BOND 1 1 4 1 2 1 3 1 3 1 2 2 4 3 5 1 5 4 12 1 6 4 11 1 7 4 6 1 8 5 9 1 9 5 8 1 10 5 7 1 11 6 10 1 @SUBSTRUCTURE 1 CA10 1 @COMMENT COMMENT METHYL GLYCOLATE, O=C-C-O SKEW @MOLECULE CJ01A 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ01 -0.3876 2 C2 0.0000 0.0000 1.3413 C.2 1 CJ01 -0.1598 3 C3 1.2154 0.0000 2.1651 C.2 1 CJ01 -0.1598 4 C4 2.3303 0.6811 1.8615 C.2 1 CJ01 -0.3876 5 H5 -0.9235 0.0238 -0.5680 H 1 CJ01 0.1787 6 H6 0.9265 -0.0372 -0.5645 H 1 CJ01 0.1814 7 H7 -0.9524 -0.0161 1.8694 H 1 CJ01 0.1873 8 H8 1.1868 -0.5835 3.0843 H 1 CJ01 0.1873 9 H9 3.2139 0.6327 2.4884 H 1 CJ01 0.1787 10 H10 2.3821 1.3162 0.9827 H 1 CJ01 0.1814 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 5 1 1 5 6 1 1 6 7 2 1 7 8 3 1 8 9 4 1 9 10 4 1 @SUBSTRUCTURE 1 CJ01 1 @COMMENT COMMENT GAUCHE-1,3-BUTADIENE @MOLECULE CJ01B 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ01 -0.4090 2 C2 0.0000 0.0000 1.3424 C.2 1 CJ01 -0.1400 3 C3 1.2114 0.0000 2.1506 C.2 1 CJ01 -0.1400 4 C4 1.2114 -0.0005 3.4930 C.2 1 CJ01 -0.4090 5 H5 -0.9218 0.0000 -0.5713 H 1 CJ01 0.1827 6 H6 0.9273 0.0001 -0.5662 H 1 CJ01 0.1776 7 H7 -0.9477 -0.0001 1.8803 H 1 CJ01 0.1887 8 H8 2.1591 0.0004 1.6127 H 1 CJ01 0.1887 9 H9 2.1332 -0.0005 4.0643 H 1 CJ01 0.1827 10 H10 0.2842 -0.0009 4.0592 H 1 CJ01 0.1776 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 5 1 1 5 6 1 1 6 7 2 1 7 8 3 1 8 9 4 1 9 10 4 1 @SUBSTRUCTURE 1 CJ01 1 @COMMENT COMMENT ANTI-1,3-BUTADIENE @MOLECULE CJ01T 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ01 -0.3904 2 C2 0.0000 0.0000 1.3425 C.2 1 CJ01 -0.1553 3 C3 1.1820 0.0000 2.2160 C.2 1 CJ01 -0.1553 4 C4 2.4654 0.0000 1.8218 C.2 1 CJ01 -0.3904 5 H5 -0.9289 -0.0008 -0.5591 H 1 CJ01 0.1820 6 H6 0.9163 0.0011 -0.5823 H 1 CJ01 0.1771 7 H7 -0.9615 -0.0010 1.8525 H 1 CJ01 0.1866 8 H8 0.9768 -0.0006 3.2849 H 1 CJ01 0.1866 9 H9 3.2726 -0.0010 2.5457 H 1 CJ01 0.1820 10 H10 2.7530 0.0009 0.7750 H 1 CJ01 0.1771 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 5 1 1 5 6 1 1 6 7 2 1 7 8 3 1 8 9 4 1 9 10 4 1 @SUBSTRUCTURE 1 CJ01 1 @COMMENT COMMENT CIS-1,3-BUTADIENE, T-STATE @MOLECULE CJ02A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ02 -0.3878 2 C2 0.0000 0.0000 1.3408 C.2 1 CJ02 -0.1623 3 C3 1.2163 0.0000 2.1730 C.2 1 CJ02 0.0773 4 C4 2.2792 0.7609 1.8632 C.2 1 CJ02 -0.4285 5 H5 -0.9240 0.0136 -0.5683 H 1 CJ02 0.1778 6 H6 0.9275 -0.0244 -0.5637 H 1 CJ02 0.1832 7 H7 -0.9535 -0.0273 1.8699 H 1 CJ02 0.1845 8 C5 1.1873 -0.8856 3.3888 C.3 1 CJ02 -0.5132 9 H9 3.1841 0.7432 2.4629 H 1 CJ02 0.1715 10 H10 2.2647 1.4311 1.0100 H 1 CJ02 0.1803 11 H1 1.0377 -1.9327 3.1059 H 1 CJ02 0.1756 12 H2 2.1168 -0.8099 3.9582 H 1 CJ02 0.1740 13 H3 0.3580 -0.6089 4.0492 H 1 CJ02 0.1679 @BOND 1 1 6 1 2 1 5 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 8 1 7 3 4 2 8 4 10 1 9 4 9 1 10 8 13 1 11 8 12 1 12 8 11 1 @SUBSTRUCTURE 1 CJ02 1 @COMMENT COMMENT 2-METHYL-1,3-BUTADIENE, C=C-C=C GAUCHE @MOLECULE CJ02B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ02 -0.4162 2 C2 0.0000 0.0000 1.3427 C.2 1 CJ02 -0.1519 3 C3 1.1942 0.0000 2.1905 C.2 1 CJ02 0.1069 4 C4 1.0609 0.0000 3.5295 C.2 1 CJ02 -0.4441 5 H5 -0.9291 -0.0004 -0.5596 H 1 CJ02 0.1821 6 H6 0.9157 0.0004 -0.5814 H 1 CJ02 0.1810 7 H7 -0.9556 -0.0003 1.8667 H 1 CJ02 0.1886 8 C5 2.5457 -0.0002 1.5330 C.3 1 CJ02 -0.5244 9 H9 1.9223 -0.0002 4.1900 H 1 CJ02 0.1770 10 H10 0.0829 0.0002 4.0020 H 1 CJ02 0.1770 11 H1 2.6722 0.8816 0.8968 H 1 CJ02 0.1745 12 H2 3.3412 -0.0003 2.2815 H 1 CJ02 0.1750 13 H3 2.6721 -0.8820 0.8969 H 1 CJ02 0.1745 @BOND 1 1 6 1 2 1 5 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 8 1 7 3 4 2 8 4 10 1 9 4 9 1 10 8 13 1 11 8 12 1 12 8 11 1 @SUBSTRUCTURE 1 CJ02 1 @COMMENT COMMENT 2-METHYL-1,3-BUTADIENE, C=C-C=C TRANS @MOLECULE CJ03A 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ03 -0.3709 2 C2 0.0000 0.0000 1.3426 C.2 1 CJ03 -0.0370 3 C3 1.3326 0.0000 2.0377 C.2 1 CJ03 0.5317 4 O1 2.3864 0.0001 1.4024 O.2 1 CJ03 -0.5660 5 C5 1.3454 -0.0002 3.5494 C.3 1 CJ03 -0.5782 6 H1 -0.9229 0.0004 -0.5716 H 1 CJ03 0.1869 7 H2 0.9380 -0.0005 -0.5442 H 1 CJ03 0.2327 8 C4 -1.2658 0.0006 2.1546 C.3 1 CJ03 -0.5177 9 H4 0.8310 -0.8817 3.9440 H 1 CJ03 0.1867 10 H5 2.3813 -0.0003 3.8886 H 1 CJ03 0.2134 11 H6 0.8311 0.8811 3.9444 H 1 CJ03 0.1867 12 H3 -1.3328 0.8822 2.7995 H 1 CJ03 0.1744 13 H7 -2.1375 0.0001 1.4962 H 1 CJ03 0.1828 14 H8 -1.3329 -0.8802 2.8007 H 1 CJ03 0.1744 @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 5 1 8 5 9 1 9 5 10 1 10 5 11 1 11 8 14 1 12 8 13 1 13 8 12 1 @SUBSTRUCTURE 1 CJ03 1 @COMMENT COMMENT 2-METHYL-BUT-1-ENE-3-ONE, C=C-C=O CIS @MOLECULE CJ03B 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ03 -0.4144 2 C2 0.0000 0.0000 1.3441 C.2 1 CJ03 -0.0156 3 C3 1.2727 0.0000 2.1222 C.2 1 CJ03 0.5306 4 O1 1.2282 -0.0003 3.3544 O.2 1 CJ03 -0.5559 5 C5 2.6014 0.0003 1.3990 C.3 1 CJ03 -0.5810 6 H1 -0.9295 -0.0001 -0.5615 H 1 CJ03 0.1974 7 H2 0.9139 0.0001 -0.5834 H 1 CJ03 0.1935 8 C4 -1.2571 -0.0001 2.1628 C.3 1 CJ03 -0.4880 9 H4 2.7007 0.8841 0.7627 H 1 CJ03 0.1887 10 H5 3.3946 0.0002 2.1465 H 1 CJ03 0.2141 11 H6 2.7009 -0.8831 0.7622 H 1 CJ03 0.1887 12 H3 -1.2907 0.8763 2.8148 H 1 CJ03 0.1898 13 H7 -2.1401 -0.0001 1.5198 H 1 CJ03 0.1623 14 H8 -1.2906 -0.8767 2.8147 H 1 CJ03 0.1898 @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 5 1 8 5 9 1 9 5 10 1 10 5 11 1 11 8 14 1 12 8 13 1 13 8 12 1 @SUBSTRUCTURE 1 CJ03 1 @COMMENT COMMENT 2-METHYL-BUT-1-ENE-3-ONE, C=CC=O TRANS @MOLECULE CJ04A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ04 -0.3787 2 C2 0.0000 0.0000 1.3402 C.2 1 CJ04 -0.0310 3 C3 1.3404 0.0000 2.0204 C.2 1 CJ04 0.7563 4 O1 2.4047 0.0638 1.4061 O.2 1 CJ04 -0.6342 5 N1 1.3068 -0.0299 3.3920 N.3 1 CJ04 -0.9280 6 H1 -0.9242 0.0046 -0.5691 H 1 CJ04 0.1864 7 H2 0.9383 0.0002 -0.5428 H 1 CJ04 0.2379 8 C4 -1.2623 0.0050 2.1571 C.3 1 CJ04 -0.5392 9 H4 0.4856 -0.3264 3.8969 H 1 CJ04 0.3921 10 H5 2.2008 -0.1592 3.8482 H 1 CJ04 0.3957 11 H3 -1.2906 0.8578 2.8427 H 1 CJ04 0.1853 12 H6 -2.1361 0.0669 1.5049 H 1 CJ04 0.1903 13 H7 -1.3638 -0.9091 2.7537 H 1 CJ04 0.1670 @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 5 am 8 5 9 1 9 5 10 1 10 8 13 1 11 8 12 1 12 8 11 1 @SUBSTRUCTURE 1 CJ04 1 @COMMENT COMMENT 2-METHYLPROPENAMIDE, C=C-C=O CIS @MOLECULE CJ04B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ04 -0.4171 2 C2 0.0000 0.0000 1.3423 C.2 1 CJ04 -0.0225 3 C3 1.2815 0.0000 2.1169 C.2 1 CJ04 0.7393 4 O1 1.3775 0.5655 3.2064 O.2 1 CJ04 -0.6129 5 N1 2.3449 -0.6321 1.5203 N.3 1 CJ04 -0.9113 6 H1 -0.9280 0.0413 -0.5621 H 1 CJ04 0.1934 7 H2 0.9201 -0.0019 -0.5749 H 1 CJ04 0.1980 8 C4 -1.2404 0.0996 2.1773 C.3 1 CJ04 -0.5001 9 H4 2.1689 -1.3649 0.8481 H 1 CJ04 0.3844 10 H5 3.1688 -0.7334 2.1002 H 1 CJ04 0.3932 11 H3 -1.1875 0.9906 2.8072 H 1 CJ04 0.2111 12 H6 -2.1327 0.1516 1.5495 H 1 CJ04 0.1676 13 H7 -1.3306 -0.7595 2.8490 H 1 CJ04 0.1770 @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 5 am 8 5 9 1 9 5 10 1 10 8 13 1 11 8 12 1 12 8 11 1 @SUBSTRUCTURE 1 CJ04 1 @COMMENT COMMENT 2-METHYLPROPENAMIDE, C=C-C-O SKEW @MOLECULE CJ05A 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ05 -0.3394 2 C2 0.0000 0.0000 1.3364 C.2 1 CJ05 -0.2747 3 C3 1.2909 0.0000 2.0835 C.2 1 CJ05 0.7604 4 O1 2.3893 0.0546 1.5331 O.2 1 CJ05 -0.6332 5 N1 1.1564 -0.0253 3.4474 N.3 1 CJ05 -0.9205 6 H1 -0.9201 -0.0010 -0.5737 H 1 CJ05 0.1953 7 H2 0.9423 0.0049 -0.5376 H 1 CJ05 0.2361 8 H3 -0.9311 0.0011 1.8992 H 1 CJ05 0.1954 9 H4 0.2873 -0.2988 3.8822 H 1 CJ05 0.3850 10 H5 2.0040 -0.1576 3.9836 H 1 CJ05 0.3956 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 5 am 7 3 4 2 8 5 10 1 9 5 9 1 @SUBSTRUCTURE 1 CJ05 1 @COMMENT COMMENT PROPENAMIDE, C=C-C=O CIS @MOLECULE CJ05B 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ05 -0.3756 2 C2 0.0000 0.0000 1.3392 C.2 1 CJ05 -0.2419 3 C3 1.2304 0.0000 2.1778 C.2 1 CJ05 0.7321 4 O1 1.2517 0.5297 3.2877 O.2 1 CJ05 -0.6101 5 N1 2.3426 -0.5777 1.6099 N.3 1 CJ05 -0.9090 6 H1 -0.9255 0.0485 -0.5635 H 1 CJ05 0.2024 7 H2 0.9211 -0.0161 -0.5738 H 1 CJ05 0.2005 8 H3 -0.9258 0.0816 1.9010 H 1 CJ05 0.2278 9 H4 2.2170 -1.3080 0.9230 H 1 CJ05 0.3809 10 H5 3.1335 -0.6815 2.2338 H 1 CJ05 0.3929 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 5 am 7 3 4 2 8 5 10 1 9 5 9 1 @SUBSTRUCTURE 1 CJ05 1 @COMMENT COMMENT PROPENAMIDE, C=C-C=O SKEW @MOLECULE CJ06A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ06 -0.3311 2 C2 0.0000 0.0000 1.3389 C.2 1 CJ06 -0.2703 3 C3 1.2812 0.0000 2.1016 C.2 1 CJ06 0.5337 4 O1 2.3713 0.0004 1.5329 O.2 1 CJ06 -0.5665 5 C5 1.1672 -0.0002 3.6066 C.3 1 CJ06 -0.5767 6 H1 -0.9184 0.0001 -0.5766 H 1 CJ06 0.1958 7 H2 0.9421 -0.0001 -0.5390 H 1 CJ06 0.2315 8 H3 -0.9307 -0.0003 1.9018 H 1 CJ06 0.1985 9 H4 0.6113 -0.8812 3.9436 H 1 CJ06 0.1869 10 H5 2.1633 -0.0017 4.0491 H 1 CJ06 0.2111 11 H6 0.6138 0.8823 3.9439 H 1 CJ06 0.1870 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 5 1 7 3 4 2 8 5 11 1 9 5 10 1 10 5 9 1 @SUBSTRUCTURE 1 CJ06 1 @COMMENT COMMENT BUT-1-ENE-3-ONE, C=C-C=O CIS @MOLECULE CJ06B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ06 -0.3742 2 C2 0.0000 0.0000 1.3407 C.2 1 CJ06 -0.2318 3 C3 1.2187 0.0000 2.1857 C.2 1 CJ06 0.5304 4 O1 1.1041 0.0012 3.4123 O.2 1 CJ06 -0.5564 5 C5 2.5780 -0.0014 1.5240 C.3 1 CJ06 -0.5822 6 H1 -0.9276 0.0003 -0.5626 H 1 CJ06 0.2049 7 H2 0.9168 -0.0003 -0.5801 H 1 CJ06 0.1964 8 H3 -0.9327 0.0009 1.8993 H 1 CJ06 0.2227 9 H4 2.7035 0.8820 0.8913 H 1 CJ06 0.1877 10 H5 3.3394 -0.0019 2.3036 H 1 CJ06 0.2149 11 H6 2.7021 -0.8851 0.8915 H 1 CJ06 0.1877 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 5 1 7 3 4 2 8 5 11 1 9 5 10 1 10 5 9 1 @SUBSTRUCTURE 1 CJ06 1 @COMMENT COMMENT BUT-1-ENE-3-ONE, C=C-C=O TRANS @MOLECULE CJ07A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ07 -0.3232 2 C2 0.0000 0.0000 1.3399 C.2 1 CJ07 -0.2760 3 C3 1.2725 0.0000 2.0976 C.2 1 CJ07 0.3190 4 O4 2.3814 -0.0012 1.5728 O.2 1 CJ07 -0.5170 5 H5 -0.9182 0.0001 -0.5765 H 1 CJ07 0.2003 6 H6 0.9410 -0.0001 -0.5410 H 1 CJ07 0.2326 7 H7 -0.9255 0.0002 1.9103 H 1 CJ07 0.2034 8 H8 1.1784 0.0012 3.2008 H 1 CJ07 0.1608 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 5 1 1 5 6 1 1 6 7 2 1 7 8 3 1 @SUBSTRUCTURE 1 CJ07 1 @COMMENT COMMENT CIS-ACROLEIN @MOLECULE CJ07B 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ07 -0.3701 2 C2 0.0000 0.0000 1.3406 C.2 1 CJ07 -0.2265 3 C3 1.2667 0.0000 2.0883 C.2 1 CJ07 0.3173 4 O4 1.3395 0.0026 3.3120 O.2 1 CJ07 -0.5157 5 H5 -0.9168 0.0005 -0.5789 H 1 CJ07 0.2099 6 H6 0.9317 -0.0005 -0.5600 H 1 CJ07 0.1996 7 H7 -0.9170 0.0006 1.9232 H 1 CJ07 0.2267 8 H8 2.1828 -0.0023 1.4607 H 1 CJ07 0.1588 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 5 1 1 5 6 1 1 6 7 2 1 7 8 3 1 @SUBSTRUCTURE 1 CJ07 1 @COMMENT COMMENT TRANS-ACROLEIN @MOLECULE CJ08A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ08 -0.3697 2 C2 0.0000 0.0000 1.3421 C.2 1 CJ08 -0.0359 3 C3 1.3087 0.0000 2.0508 C.2 1 CJ08 0.3197 4 O4 2.4027 -0.0006 1.4974 O.2 1 CJ08 -0.5162 5 H5 -0.9201 0.0004 -0.5755 H 1 CJ08 0.1918 6 H6 0.9402 -0.0004 -0.5419 H 1 CJ08 0.2305 7 C4 -1.2354 0.0003 2.1945 C.3 1 CJ08 -0.5208 8 H8 1.2466 0.0007 3.1590 H 1 CJ08 0.1594 9 H1 -1.2673 0.8821 2.8430 H 1 CJ08 0.1783 10 H2 -2.1363 0.0001 1.5774 H 1 CJ08 0.1847 11 H3 -1.2674 -0.8809 2.8437 H 1 CJ08 0.1783 @BOND 1 1 6 1 2 1 5 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 8 1 7 3 4 2 8 7 11 1 9 7 10 1 10 7 9 1 @SUBSTRUCTURE 1 CJ08 1 @COMMENT COMMENT 2-METHYL-PROPENAL, C=C-C=O CIS @MOLECULE CJ08B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ08 -0.4090 2 C2 0.0000 0.0000 1.3435 C.2 1 CJ08 -0.0065 3 C3 1.3060 0.0000 2.0327 C.2 1 CJ08 0.3153 4 O4 1.4280 -0.0002 3.2536 O.2 1 CJ08 -0.5174 5 H5 -0.9185 -0.0001 -0.5783 H 1 CJ08 0.2020 6 H6 0.9309 -0.0001 -0.5613 H 1 CJ08 0.1963 7 C4 -1.2227 0.0000 2.2074 C.3 1 CJ08 -0.4954 8 H8 2.1971 -0.0005 1.3711 H 1 CJ08 0.1610 9 H1 -1.2275 0.8774 2.8595 H 1 CJ08 0.1926 10 H2 -2.1324 -0.0004 1.6034 H 1 CJ08 0.1684 11 H3 -1.2274 -0.8773 2.8598 H 1 CJ08 0.1926 @BOND 1 1 6 1 2 1 5 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 8 1 7 3 4 2 8 7 11 1 9 7 10 1 10 7 9 1 @SUBSTRUCTURE 1 CJ08 1 @COMMENT COMMENT 2-METHYL-PROPENAL, C=C-C=O TRANS @MOLECULE CJ09A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CJ09 -0.5856 2 C2 0.0000 0.0000 1.2219 C.2 1 CJ09 0.7910 3 C3 1.2321 0.0000 2.0495 C.2 1 CJ09 -0.0485 4 C4 1.1614 0.0003 3.3893 C.2 1 CJ09 -0.3833 5 O5 -1.1514 -0.0001 1.9462 O.3 1 CJ09 -0.7286 6 H6 -1.8681 -0.0002 1.2795 H 1 CJ09 0.4702 7 H7 0.2114 0.0004 3.9095 H 1 CJ09 0.2284 8 H8 2.0635 0.0003 3.9934 H 1 CJ09 0.1968 9 C1 2.5144 -0.0002 1.2725 C.3 1 CJ09 -0.4903 10 H1 2.5730 0.8776 0.6238 H 1 CJ09 0.1910 11 H2 3.3721 -0.0003 1.9482 H 1 CJ09 0.1680 12 H3 2.5728 -0.8780 0.6238 H 1 CJ09 0.1910 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 3 4 2 5 3 9 1 6 4 7 1 7 4 8 1 8 5 6 1 9 9 12 1 10 9 11 1 11 9 10 1 @SUBSTRUCTURE 1 CJ09 1 @COMMENT COMMENT 2-METHYLPROPENOIC ACID, C=C-C=O TRANS @MOLECULE CJ09B 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CJ09 -0.5939 2 C2 0.0000 0.0000 1.2200 C.2 1 CJ09 0.7858 3 C3 1.2002 0.0000 2.1013 C.2 1 CJ09 -0.0505 4 C4 2.3973 0.0011 1.4964 C.2 1 CJ09 -0.3729 5 O5 -1.1523 0.0006 1.9453 O.3 1 CJ09 -0.7240 6 H6 -1.8724 0.0009 1.2812 H 1 CJ09 0.4697 7 H7 2.4682 0.0014 0.4144 H 1 CJ09 0.2339 8 H8 3.3192 0.0015 2.0688 H 1 CJ09 0.1951 9 C1 1.0065 -0.0004 3.5891 C.3 1 CJ09 -0.4912 10 H1 0.4421 -0.8796 3.9105 H 1 CJ09 0.1879 11 H2 1.9741 -0.0003 4.0960 H 1 CJ09 0.1720 12 H3 0.4417 0.8782 3.9112 H 1 CJ09 0.1880 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 3 4 2 5 3 9 1 6 4 7 1 7 4 8 1 8 5 6 1 9 9 12 1 10 9 11 1 11 9 10 1 @SUBSTRUCTURE 1 CJ09 1 @COMMENT COMMENT 2-METHYLPROPENOIC ACID, C=C-C=O CIS @MOLECULE CJ12A 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ12 0.0073 2 C2 0.0000 0.0000 1.4029 C.2 1 CJ12 -0.2174 3 C3 1.1956 0.0000 2.1181 C.2 1 CJ12 -0.1982 4 C4 2.4164 -0.0113 1.4435 C.2 1 CJ12 -0.2042 5 C5 2.4305 -0.0246 0.0488 C.2 1 CJ12 -0.1986 6 C6 1.2344 -0.0257 -0.6660 C.2 1 CJ12 -0.2216 7 C7 -1.2757 0.0195 -0.7523 C.2 1 CJ12 0.0828 8 H1 -0.9502 -0.0238 1.9311 H 1 CJ12 0.2090 9 H2 1.1734 -0.0058 3.2052 H 1 CJ12 0.2013 10 H3 3.3500 -0.0161 2.0004 H 1 CJ12 0.2009 11 H4 3.3774 -0.0339 -0.4858 H 1 CJ12 0.2011 12 C8 -2.3008 0.7872 -0.3451 C.2 1 CJ12 -0.4337 13 H5 1.2645 -0.0255 -1.7526 H 1 CJ12 0.2043 14 C9 -1.3771 -0.8518 -1.9753 C.3 1 CJ12 -0.5107 15 H7 -2.2138 1.4469 0.5122 H 1 CJ12 0.1827 16 H8 -3.2498 0.7901 -0.8729 H 1 CJ12 0.1733 17 H6 -1.1164 -1.8881 -1.7387 H 1 CJ12 0.1782 18 H9 -2.3908 -0.8295 -2.3834 H 1 CJ12 0.1738 19 H10 -0.6936 -0.5182 -2.7629 H 1 CJ12 0.1697 @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 13 1 13 7 14 1 14 7 12 2 15 12 16 1 16 12 15 1 17 14 19 1 18 14 18 1 19 14 17 1 @SUBSTRUCTURE 1 CJ12 1 @COMMENT COMMENT 2-PHENYLPROPENE, C=C-C-C NONPLANAR @MOLECULE CJ12J 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ12 0.0086 2 C2 0.0000 0.0000 1.4064 C.2 1 CJ12 -0.2110 3 C3 1.1880 0.0000 2.1295 C.2 1 CJ12 -0.2009 4 C4 2.4181 0.0000 1.4700 C.2 1 CJ12 -0.2031 5 C5 2.4398 -0.0001 0.0780 C.2 1 CJ12 -0.1966 6 C6 1.2477 -0.0001 -0.6455 C.2 1 CJ12 -0.2310 7 C7 -1.2564 0.0000 -0.7912 C.2 1 CJ12 0.1118 8 H1 -0.9383 0.0000 1.9527 H 1 CJ12 0.2057 9 H2 1.1526 -0.0001 3.2163 H 1 CJ12 0.2014 10 H3 3.3460 0.0001 2.0362 H 1 CJ12 0.2020 11 H4 3.3886 -0.0003 -0.4532 H 1 CJ12 0.2010 12 C8 -2.4779 0.0001 -0.2271 C.2 1 CJ12 -0.4493 13 H5 1.3007