|
|
9 AM02A N-METHYL FORMAMIDE, CIS
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.58890 -0.58890 AM02 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.225700 1XA 0 0.52740 0.52740 AM02 C2 2
25 2 1 4 1 6 1 0 0 0 0 0 0 1.116090 0.000000 2.003570 1XA 0 -0.74410 -0.74410 AM02 N3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 1.118150 -0.000436 3.450170 1XA 0 -0.27950 -0.27950 AM02 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.928665 0.000122 1.826480 1XA 0 0.14660 0.14660 AM02 H5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 1.995720 0.000080 1.499760 1XA 0 0.39490 0.39490 AM02 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 0.083456 0.000207 3.798230 1XA 0 0.18100 0.18100 AM02 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 1.612550 -0.890594 3.849240 1XA 0 0.18130 0.18130 AM02 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 1.613560 0.888968 3.849660 1XA 0 0.18130 0.18130 AM02 H9 9
9 AM02B N-METHYL FORMAMIDE, TRANS
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.58920 -0.58920 AM02 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.226990 1XA 0 0.51630 0.51630 AM02 C2 2
25 2 1 4 1 6 1 0 0 0 0 0 0 1.109630 0.000000 2.013670 1XA 0 -0.75170 -0.75170 AM02 N3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 2.451100 0.001500 1.464810 1XA 0 -0.29010 -0.29010 AM02 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.931058 -0.001039 1.821700 1XA 0 0.15520 0.15520 AM02 H5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 0.981607 0.000016 3.016310 1XA 0 0.38350 0.38350 AM02 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 3.010620 -0.877698 1.794490 1XA 0 0.17150 0.17150 AM02 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 2.351750 -0.022160 0.380578 1XA 0 0.23280 0.23280 AM02 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.995430 0.903719 1.756120 1XA 0 0.17170 0.17170 AM02 H9 9
9 AM02J N-METHYL ACETAMIDE H8-C4-N3-C2 = 60
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.58710 -0.58710 AM02 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.227930 1XA 0 0.50970 0.50970 AM02 C2 2
25 2 1 4 1 6 1 0 0 0 0 0 0 1.124980 0.000000 1.985510 1XA 0 -0.75100 -0.75100 AM02 N3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 2.434260 0.001929 1.360310 1XA 0 -0.27010 -0.27010 AM02 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.926515 -0.000327 1.830040 1XA 0 0.15700 0.15700 AM02 H5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 1.041560 0.002069 2.991920 1XA 0 0.38820 0.38820 AM02 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 2.559040 -0.881065 0.729601 1XA 0 0.19340 0.19340 AM02 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 2.559490 0.888480 0.734646 1XA 0 0.19300 0.19300 AM02 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.195730 -0.000546 2.139940 1XA 0 0.16690 0.16690 AM02 H9 9
9 AM02K N-METHYLAMIDE H8-C4-N3-C2 = 30 DEG
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.58720 -0.58720 AM02 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.227240 1XA 0 0.51260 0.51260 AM02 C2 2
25 2 1 4 1 6 1 0 0 0 0 0 0 1.115880 0.000000 2.003740 1XA 0 -0.74920 -0.74920 AM02 N3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 2.443090 -0.083751 1.425440 1XA 0 -0.28270 -0.28270 AM02 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.929198 0.020473 1.824700 1XA 0 0.15610 0.15610 AM02 H5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 1.002110 -0.095975 3.003470 1XA 0 0.38370 0.38370 AM02 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 2.774320 -1.120350 1.308820 1XA 0 0.17420 0.17420 AM02 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 2.409020 0.382214 0.441542 1XA 0 0.22170 0.22170 AM02 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.152760 0.451883 2.057700 1XA 0 0.17070 0.17070 AM02 H9 9
9 AM02L N-METHYLACETAMIDE H8-C4-N3-C2 0 DEG
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.58930 -0.58930 AM02 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.227150 1XA 0 0.51630 0.51630 AM02 C2 2
25 2 1 4 1 6 1 0 0 0 0 0 0 1.109760 0.000000 2.013530 1XA 0 -0.75160 -0.75160 AM02 N3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 2.450990 0.000083 1.464250 1XA 0 -0.29020 -0.29020 AM02 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.930965 0.000146 1.821870 1XA 0 0.15520 0.15520 AM02 H5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 0.981896 0.000007 3.016210 1XA 0 0.38350 0.38350 AM02 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 3.003150 -0.890792 1.774590 1XA 0 0.17160 0.17160 AM02 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 2.350990 0.000139 0.379856 1XA 0 0.23290 0.23290 AM02 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.002930 0.891088 1.774640 1XA 0 0.17160 0.17160 AM02 H9 9
9 AM02S N-METHYL FORMAMIDE, ~ANTI TS HNCO = 115
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.45420 -0.45420 AM02 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.212810 1XA 0 0.45200 0.45200 AM02 C2 2
25 2 1 4 1 6 1 0 0 0 0 0 0 1.192670 0.000000 2.009510 1XA 0 -0.69460 -0.69460 AM02 N3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 1.119610 -1.079910 3.008290 1XA 0 -0.33670 -0.33670 AM02 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.953813 -0.059679 1.783040 1XA 0 0.14290 0.14290 AM02 H5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 1.218030 0.884647 2.522540 1XA 0 0.35430 0.35430 AM02 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 0.187291 -1.089420 3.593970 1XA 0 0.14910 0.14910 AM02 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 1.216990 -2.039340 2.497460 1XA 0 0.19550 0.19550 AM02 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 1.961120 -0.973554 3.693930 1XA 0 0.19170 0.19170 AM02 H9 9
9 AM02T N-METHYL FORMAMIDE, ~ANTI TS HNCO = 120
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.45210 -0.45210 AM02 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.212750 1XA 0 0.45000 0.45000 AM02 C2 2
25 2 1 4 1 6 1 0 0 0 0 0 0 1.193440 0.000000 2.008320 1XA 0 -0.69460 -0.69460 AM02 N3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 1.176920 -1.156250 2.920560 1XA 0 -0.33570 -0.33570 AM02 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.954910 -0.044952 1.782100 1XA 0 0.14330 0.14330 AM02 H5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 1.175640 0.845830 2.583360 1XA 0 0.35200 0.35200 AM02 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 0.250789 -1.253910 3.507920 1XA 0 0.14860 0.14860 AM02 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 1.312990 -2.066870 2.335020 1XA 0 0.19670 0.19670 AM02 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.018140 -1.065570 3.608590 1XA 0 0.19180 0.19180 AM02 H9 9
9 AM02U N-METHYL FORMAMIDE, ~ANTI TS HNCO = 125
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.45160 -0.45160 AM02 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.212950 1XA 0 0.44930 0.44930 AM02 C2 2
25 2 1 4 1 6 1 0 0 0 0 0 0 1.193850 0.000000 2.005920 1XA 0 -0.69610 -0.69610 AM02 N3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 1.253210 -1.227310 2.817150 1XA 0 -0.33340 -0.33340 AM02 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.955897 -0.027103 1.781340 1XA 0 0.14380 0.14380 AM02 H5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 1.138880 0.799289 2.641290 1XA 0 0.35020 0.35020 AM02 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 0.345325 -1.422010 3.408690 1XA 0 0.14830 0.14830 AM02 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 1.423350 -2.076350 2.153250 1XA 0 0.19780 0.19780 AM02 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.102400 -1.151200 3.497210 1XA 0 0.19170 0.19170 AM02 H9 9
9 AM02V N-METHYL FORMAMIDE, ~ANTI TS HNCO = 130
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.45350 -0.45350 AM02 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.213560 1XA 0 0.45070 0.45070 AM02 C2 2
25 2 1 4 1 6 1 0 0 0 0 0 0 1.192960 0.000000 2.001930 1XA 0 -0.70140 -0.70140 AM02 N3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 1.366360 -1.289950 2.685780 1XA 0 -0.32780 -0.32780 AM02 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.956687 0.001014 1.780100 1XA 0 0.14430 0.14430 AM02 H5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 1.110040 0.744686 2.696120 1XA 0 0.34960 0.34960 AM02 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 0.501424 -1.601500 3.290950 1XA 0 0.14820 0.14820 AM02 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 1.559650 -2.057150 1.934420 1XA 0 0.19890 0.19890 AM02 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.239640 -1.222080 3.335700 1XA 0 0.19100 0.19100 AM02 H9 9
9 AM02W N-METHYL FORMAMIDE, ~SYN TS HNCO = 55
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47440 -0.47440 AM02 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.218140 1XA 0 0.43750 0.43750 AM02 C2 2
25 2 1 4 1 6 1 0 0 0 0 0 0 1.176970 0.000000 2.041210 1XA 0 -0.72260 -0.72260 AM02 N3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 1.955100 -1.235060 1.844120 1XA 0 -0.31780 -0.31780 AM02 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.939421 -0.042631 1.792720 1XA 0 0.17430 0.17430 AM02 H5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 1.741880 0.800846 1.751990 1XA 0 0.36260 0.36260 AM02 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 2.858250 -1.174110 2.452910 1XA 0 0.18310 0.18310 AM02 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 1.364760 -2.082330 2.200020 1XA 0 0.17780 0.17780 AM02 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.230670 -1.413620 0.798028 1XA 0 0.17950 0.17950 AM02 H9 9
9 AM02X N-METHYL FORMAMIDE, ~SYN TS HNCO = 60
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47410 -0.47410 AM02 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.217730 1XA 0 0.43620 0.43620 AM02 C2 2
25 2 1 4 1 6 1 0 0 0 0 0 0 1.178690 0.000000 2.044170 1XA 0 -0.72150 -0.72150 AM02 N3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 2.040530 -1.153870 1.720690 1XA 0 -0.32010 -0.32010 AM02 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.939940 -0.013676 1.792640 1XA 0 0.17620 0.17620 AM02 H5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 1.696520 0.849825 1.808020 1XA 0 0.36230 0.36230 AM02 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 2.949420 -1.080570 2.319440 1XA 0 0.18120 0.18120 AM02 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 1.520250 -2.070290 2.006900 1XA 0 0.17800 0.17800 AM02 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.305290 -1.216800 0.659247 1XA 0 0.18170 0.18170 AM02 H9 9
9 AM02Y N-METHYL FORMAMIDE, ~SYN TS HNCO = 65
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47550 -0.47550 AM02 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.217730 1XA 0 0.43630 0.43630 AM02 C2 2
25 2 1 4 1 6 1 0 0 0 0 0 0 1.176700 0.000000 2.047610 1XA 0 -0.72110 -0.72110 AM02 N3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 2.111250 -1.063860 1.625390 1XA 0 -0.32120 -0.32120 AM02 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.940305 0.011956 1.792010 1XA 0 0.17750 0.17750 AM02 H5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 1.648610 0.891005 1.872010 1XA 0 0.36280 0.36280 AM02 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 3.016060 -0.981059 2.228820 1XA 0 0.17960 0.17960 AM02 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 1.653270 -2.032840 1.832580 1XA 0 0.17840 0.17840 AM02 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.374200 -1.019720 0.563223 1XA 0 0.18320 0.18320 AM02 H9 9
9 AM02Z -METHYL FORMAMIDE, ~SYN TS HNCO = 70
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47800 -0.47800 AM02 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.217830 1XA 0 0.43720 0.43720 AM02 C2 2
25 2 1 4 1 6 1 0 0 0 0 0 0 1.174060 0.000000 2.049960 1XA 0 -0.72110 -0.72110 AM02 N3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 2.172560 -0.968291 1.546850 1XA 0 -0.32150 -0.32150 AM02 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.939770 0.034427 1.792470 1XA 0 0.17850 0.17850 AM02 H5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 1.599440 0.924662 1.938940 1XA 0 0.36340 0.36340 AM02 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 3.068800 -0.880589 2.162510 1XA 0 0.17820 0.17820 AM02 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 1.772970 -1.976420 1.670050 1XA 0 0.17910 0.17910 AM02 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.435210 -0.821904 0.494193 1XA 0 0.18410 0.18410 AM02 H9 9
12 AM04A TRANS-N-METHYL ACETAMIDE
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.57820 -0.57820 TNMA C1 1
2 1 1 3 2 4 1 0 0 0 0 0 0 0.000000 0.000000 1.513990 1XA 0 0.75350 0.75350 TNMA C2 2
15 2 2 0 0 0 0 0 0 0 0 0 0 1.044920 0.000000 2.165970 1XA 0 -0.63040 -0.63040 TNMA O3 3
25 2 1 5 1 6 1 0 0 0 0 0 0 -1.237920 -0.033886 2.090250 1XA 0 -0.78830 -0.78830 TNMA N4 4
3 4 1 10 1 11 1 12 1 0 0 0 0 -1.417720 -0.100691 3.525700 1XA 0 -0.28790 -0.28790 TNMA C5 5
43 4 1 0 0 0 0 0 0 0 0 0 0 -2.052630 -0.052140 1.493700 1XA 0 0.38160 0.38160 TNMA H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.943204 0.345914 -0.429793 1XA 0 0.16550 0.16550 TNMA H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.811700 0.641542 -0.343768 1XA 0 0.21260 0.21260 TNMA H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.197887 -1.013880 -0.357972 1XA 0 0.20420 0.20420 TNMA H9 9
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.429486 -0.007127 3.973730 1XA 0 0.23400 0.23400 TNMA H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.053840 0.715815 3.877210 1XA 0 0.16690 0.16690 TNMA H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.859350 -1.054550 3.829010 1XA 0 0.16660 0.16660 TNMA H12 12
12 AM04B CIS-N-METHYL ACETAMIDE
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.59640 -0.59640 TNMA C1 1
2 1 1 3 2 4 1 0 0 0 0 0 0 0.000000 0.000000 1.512780 1XA 0 0.74500 0.74500 TNMA C2 2
15 2 2 0 0 0 0 0 0 0 0 0 0 1.036460 0.000000 2.177360 1XA 0 -0.62070 -0.62070 TNMA O3 3
25 2 1 5 1 6 1 0 0 0 0 0 0 -1.231170 -0.036232 2.113870 1XA 0 -0.77330 -0.77330 TNMA N4 4
3 4 1 10 1 11 1 12 1 0 0 0 0 -2.507270 0.190647 1.464630 1XA 0 -0.28000 -0.28000 TNMA C5 5
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.182480 0.056320 3.121980 1XA 0 0.39080 0.39080 TNMA H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.534857 0.865802 -0.400835 1XA 0 0.18580 0.18580 TNMA H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 1.036730 0.030675 -0.331477 1XA 0 0.21970 0.21970 TNMA H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.478571 -0.901405 -0.393566 1XA 0 0.19180 0.19180 TNMA H9 9
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.613560 -0.454590 0.590772 1XA 0 0.18050 0.18050 TNMA H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 -3.300920 -0.068613 2.166680 1XA 0 0.18740 0.18740 TNMA H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.649970 1.231690 1.150800 1XA 0 0.16940 0.16940 TNMA H12 12
12 AM04J T-NMA H8-C1-C2=O3 = 0 DEG
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.58790 -0.58790 TNMA C1 1
2 1 1 3 2 4 1 0 0 0 0 0 0 0.000000 0.000000 1.515120 1XA 0 0.74750 0.74750 TNMA C2 2
15 2 2 0 0 0 0 0 0 0 0 0 0 1.035510 0.000000 2.181600 1XA 0 -0.62680 -0.62680 TNMA O3 3
25 2 1 5 1 6 1 0 0 0 0 0 0 -1.246470 0.000232 2.076360 1XA 0 -0.78330 -0.78330 TNMA N4 4
3 4 1 10 1 11 1 12 1 0 0 0 0 -1.450290 -0.000911 3.510020 1XA 0 -0.28580 -0.28580 TNMA C5 5
43 4 1 0 0 0 0 0 0 0 0 0 0 -2.052680 -0.000949 1.467120 1XA 0 0.38030 0.38030 TNMA H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.510204 0.885527 -0.389853 1XA 0 0.18640 0.18640 TNMA H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 1.033230 0.000000 -0.343636 1XA 0 0.21810 0.21810 TNMA H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.510203 -0.885519 -0.389861 1XA 0 0.18630 0.18630 TNMA H9 9
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.463209 0.002691 3.970080 1XA 0 0.23330 0.23330 TNMA H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.000510 0.887681 3.832080 1XA 0 0.16600 0.16600 TNMA H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.993780 -0.893700 3.832040 1XA 0 0.16600 0.16600 TNMA H12 12
12 AM04K T-NMA H8-C1-C2=O3 = 30 DEG
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.58130 -0.58130 TNMA C1 1
2 1 1 3 2 4 1 0 0 0 0 0 0 0.000000 0.000000 1.514150 1XA 0 0.75160 0.75160 TNMA C2 2
15 2 2 0 0 0 0 0 0 0 0 0 0 1.041790 0.000000 2.171030 1XA 0 -0.62910 -0.62910 TNMA O3 3
25 2 1 5 1 6 1 0 0 0 0 0 0 -1.240550 0.032697 2.085790 1XA 0 -0.78640 -0.78640 TNMA N4 4
3 4 1 10 1 11 1 12 1 0 0 0 0 -1.425610 0.118297 3.519610 1XA 0 -0.28690 -0.28690 TNMA C5 5
43 4 1 0 0 0 0 0 0 0 0 0 0 -2.052040 0.065942 1.485180 1XA 0 0.38120 0.38120 TNMA H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.040316 1.030650 -0.363761 1XA 0 0.20120 0.20120 TNMA H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.895601 -0.517076 -0.343532 1XA 0 0.21440 0.21440 TNMA H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.885080 -0.482918 -0.421695 1XA 0 0.16920 0.16920 TNMA H9 9
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.818800 1.095260 3.816900 1XA 0 0.16630 0.16630 TNMA H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.105930 -0.662311 3.869190 1XA 0 0.16680 0.16680 TNMA H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.446891 -0.023780 3.975570 1XA 0 0.23300 0.23300 TNMA H12 12
12 AM04L T-NMA H8-C1-C2=O3 = 60 DEG
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.57510 -0.57510 TNMA C1 1
2 1 1 3 2 4 1 0 0 0 0 0 0 0.000000 0.000000 1.513910 1XA 0 0.75680 0.75680 TNMA C2 2
15 2 2 0 0 0 0 0 0 0 0 0 0 1.048810 0.000000 2.159690 1XA 0 -0.63230 -0.63230 TNMA O3 3
25 2 1 5 1 6 1 0 0 0 0 0 0 -1.234860 -0.003931 2.096640 1XA 0 -0.79100 -0.79100 TNMA N4 4
3 4 1 10 1 11 1 12 1 0 0 0 0 -1.407400 -0.010283 3.534540 1XA 0 -0.28910 -0.28910 TNMA C5 5
43 4 1 0 0 0 0 0 0 0 0 0 0 -2.053450 -0.005178 1.505540 1XA 0 0.38220 0.38220 TNMA H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.568964 0.864652 -0.346962 1XA 0 0.20910 0.20910 TNMA H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.517467 -0.896279 -0.348179 1XA 0 0.20850 0.20850 TNMA H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.999722 0.029029 -0.439498 1XA 0 0.16230 0.16230 TNMA H9 9
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.955690 0.874561 3.869500 1XA 0 0.16700 0.16700 TNMA H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.939330 -0.907056 3.864330 1XA 0 0.16690 0.16690 TNMA H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.410479 -0.002631 3.973000 1XA 0 0.23480 0.23480 TNMA H12 12
12 AM04M CIS-NMA H8-C1-C2=O3 = 0 DEG
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.59650 -0.59650 TNMA C1 1
2 1 1 3 2 4 1 0 0 0 0 0 0 0.000000 0.000000 1.512690 1XA 0 0.74490 0.74490 TNMA C2 2
15 2 2 0 0 0 0 0 0 0 0 0 0 1.036860 0.000000 2.176890 1XA 0 -0.62060 -0.62060 TNMA O3 3
25 2 1 5 1 6 1 0 0 0 0 0 0 -1.230960 0.030684 2.114500 1XA 0 -0.77280 -0.77280 TNMA N4 4
3 4 1 10 1 11 1 12 1 0 0 0 0 -2.505350 -0.208941 1.466540 1XA 0 -0.28020 -0.28020 TNMA C5 5
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.180770 -0.065970 3.122310 1XA 0 0.39070 0.39070 TNMA H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.505531 0.885697 -0.395317 1XA 0 0.19100 0.19100 TNMA H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 1.036900 0.000000 -0.331934 1XA 0 0.21990 0.21990 TNMA H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.509341 -0.882180 -0.398523 1XA 0 0.18650 0.18650 TNMA H9 9
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.638860 -1.251870 1.154730 1XA 0 0.16930 0.16930 TNMA H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 -3.300780 0.043957 2.168930 1XA 0 0.18750 0.18750 TNMA H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.618360 0.433628 0.591801 1XA 0 0.18050 0.18050 TNMA H12 12
8 AM06A UREA, PUCKERED
25 6 1 5 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.89670 -0.89670 AM06 N1 1
2 1 1 4 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.389570 1XA 0 0.88020 0.88020 AM06 C2 2
15 2 2 0 0 0 0 0 0 0 0 0 0 1.021670 0.000000 2.065200 1XA 0 -0.61870 -0.61870 AM06 O3 3
25 2 1 8 1 7 1 0 0 0 0 0 0 -1.278800 -0.001154 1.933090 1XA 0 -0.89660 -0.89660 AM06 N4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 0.913983 -0.217667 -0.377937 1XA 0 0.38990 0.38990 AM06 H5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.752172 -0.510741 -0.446431 1XA 0 0.37600 0.37600 AM06 H6 6
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.269760 0.217910 2.921790 1XA 0 0.38990 0.38990 AM06 H7 7
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.984530 0.507827 1.414610 1XA 0 0.37600 0.37600 AM06 H8 8
8 AM06T UREA, PLANAR
25 6 1 5 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.94370 -0.94370 AM06 N1 1
2 1 1 4 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.373800 1XA 0 0.96410 0.96410 AM06 C2 2
15 2 2 0 0 0 0 0 0 0 0 0 0 1.032730 0.000000 2.037900 1XA 0 -0.65170 -0.65170 AM06 O3 3
25 2 1 8 1 7 1 0 0 0 0 0 0 -1.250090 0.000000 1.943520 1XA 0 -0.94370 -0.94370 AM06 N4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 0.898286 0.000000 -0.455293 1XA 0 0.40450 0.40450 AM06 H5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.832571 0.000000 -0.565942 1XA 0 0.38310 0.38310 AM06 H6 6
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.291910 0.000000 2.949730 1XA 0 0.40450 0.40450 AM06 H7 7
43 4 1 0 0 0 0 0 0 0 0 0 0 -2.110320 0.000000 1.420580 1XA 0 0.38310 0.38310 AM06 H8 8
8 AM07A N-FORMYL FORMAMIDE (CIS,CIS)
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.53440 -0.53440 AM07 O1 1
2 1 2 6 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.217710 1XA 0 0.53040 0.53040 AM07 C2 2
25 2 1 8 1 4 1 0 0 0 0 0 0 1.152840 0.000000 1.987290 1XA 0 -0.78370 -0.78370 AM07 N3 3
2 3 1 7 1 5 2 0 0 0 0 0 0 1.177560 0.000000 3.373180 1XA 0 0.53040 0.53040 AM07 C4 4
15 4 2 0 0 0 0 0 0 0 0 0 0 2.202270 0.000000 4.031060 1XA 0 -0.53440 -0.53440 AM07 O5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.919485 0.000000 1.827030 1XA 0 0.18020 0.18020 AM07 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 0.168067 0.000000 3.817740 1XA 0 0.18020 0.18020 AM07 H7 7
43 3 1 0 0 0 0 0 0 0 0 0 0 2.046600 0.000000 1.499140 1XA 0 0.43150 0.43150 AM07 H8 8
8 AM07B N-FORMYL FORMAMIDE (CIS, TRANS)
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.54090 -0.54090 AM07 O1 1
2 1 2 3 1 6 1 0 0 0 0 0 0 0.000000 0.000000 1.219070 1XA 0 0.52760 0.52760 AM07 C2 2
25 2 1 4 1 8 1 0 0 0 0 0 0 1.175470 0.000000 1.965960 1XA 0 -0.79910 -0.79910 AM07 N3 3
2 3 1 5 2 7 1 0 0 0 0 0 0 1.215330 0.000540 3.351710 1XA 0 0.51530 0.51530 AM07 C4 4
15 4 2 0 0 0 0 0 0 0 0 0 0 0.229327 0.001304 4.069400 1XA 0 -0.53730 -0.53730 AM07 O5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.901461 -0.000387 1.843890 1XA 0 0.22630 0.22630 AM07 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 2.246620 0.000139 3.741250 1XA 0 0.19110 0.19110 AM07 H7 7
43 3 1 0 0 0 0 0 0 0 0 0 0 2.042220 0.000216 1.436040 1XA 0 0.41700 0.41700 AM07 H8 8
13 AM09A GLYCINE DIPEPTIDE ANALOG, C7
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.61360 -0.61360 AM09 O1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.233790 1XA 0 0.52270 0.52270 AM09 C2 2
25 2 1 9 1 4 1 0 0 0 0 0 0 1.116930 0.000000 1.997410 1XA 0 -0.75380 -0.75380 AM09 N1 3
3 3 1 13 1 12 1 5 1 0 0 0 0 2.448700 0.017624 1.409040 1XA 0 -0.22760 -0.22760 AM09 C4 4
2 4 1 7 1 6 2 0 0 0 0 0 0 2.910230 -1.379430 0.996770 1XA 0 0.74170 0.74170 AM09 C5 5
15 5 2 0 0 0 0 0 0 0 0 0 0 3.763770 -1.995450 1.633020 1XA 0 -0.62040 -0.62040 AM09 O2 6
25 5 1 11 1 10 1 0 0 0 0 0 0 2.296470 -1.848410 -0.121617 1XA 0 -0.93570 -0.93570 AM09 N2 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.931141 0.013658 1.823560 1XA 0 0.18230 0.18230 AM09 H1 8
43 3 1 0 0 0 0 0 0 0 0 0 0 1.023570 -0.091987 3.000830 1XA 0 0.40560 0.40560 AM09 H2 9
43 7 1 0 0 0 0 0 0 0 0 0 0 1.492210 -1.358500 -0.500474 1XA 0 0.44890 0.44890 AM09 H3 10
43 7 1 0 0 0 0 0 0 0 0 0 0 2.460480 -2.813180 -0.377113 1XA 0 0.39260 0.39260 AM09 H4 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.428080 0.688586 0.545342 1XA 0 0.23100 0.23100 AM09 H5 12
41 4 1 0 0 0 0 0 0 0 0 0 0 3.156580 0.395370 2.147030 1XA 0 0.22630 0.22630 AM09 H6 13
13 AM09B GLYCINE DIPEPTIDE ANALOG, C5
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.59860 -0.59860 AM09 O1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.230050 1XA 0 0.51940 0.51940 AM09 C2 2
25 2 1 9 1 4 1 0 0 0 0 0 0 1.123270 0.000000 1.984030 1XA 0 -0.78360 -0.78360 AM09 N1 3
3 3 1 13 1 12 1 5 1 0 0 0 0 2.421850 -0.006480 1.367230 1XA 0 -0.17340 -0.17340 AM09 C4 4
2 4 1 7 1 6 2 0 0 0 0 0 0 3.473340 -0.049746 2.465240 1XA 0 0.75310 0.75310 AM09 C5 5
15 5 2 0 0 0 0 0 0 0 0 0 0 3.173690 -0.058676 3.658990 1XA 0 -0.63070 -0.63070 AM09 O2 6
25 5 1 11 1 10 1 0 0 0 0 0 0 4.757350 -0.053940 2.022150 1XA 0 -0.92640 -0.92640 AM09 N2 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.924974 0.000180 1.832250 1XA 0 0.16880 0.16880 AM09 H1 8
43 3 1 0 0 0 0 0 0 0 0 0 0 1.105950 -0.006279 2.998680 1XA 0 0.43240 0.43240 AM09 H2 9
43 7 1 0 0 0 0 0 0 0 0 0 0 4.991070 -0.144266 1.044430 1XA 0 0.39990 0.39990 AM09 H3 10
43 7 1 0 0 0 0 0 0 0 0 0 0 5.496300 -0.142334 2.706150 1XA 0 0.40760 0.40760 AM09 H4 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.531580 -0.872690 0.702291 1XA 0 0.21380 0.21380 AM09 H5 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.565310 0.886046 0.744997 1XA 0 0.21760 0.21760 AM09 H6 13
16 AM10A ALANINE DIPEPTIDE ANALOG, C7EQ
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.61620 -0.61620 AM10 O1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.234440 1XA 0 0.52580 0.52580 AM10 C2 2
25 2 1 4 1 9 1 0 0 0 0 0 0 1.114030 0.000000 2.001810 1XA 0 -0.75920 -0.75920 AM10 N1 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.459590 0.028646 1.432190 1XA 0 -0.06800 -0.06800 AM10 C4 4
2 4 1 6 2 7 1 0 0 0 0 0 0 2.877160 -1.395540 1.041160 1XA 0 0.76530 0.76530 AM10 C5 5
15 5 2 0 0 0 0 0 0 0 0 0 0 3.651910 -2.062160 1.726190 1XA 0 -0.62720 -0.62720 AM10 O2 6
25 5 1 10 1 11 1 0 0 0 0 0 0 2.314760 -1.826820 -0.119675 1XA 0 -0.93980 -0.93980 AM10 N2 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.932906 0.013547 1.822030 1XA 0 0.18100 0.18100 AM10 H1 8
43 3 1 0 0 0 0 0 0 0 0 0 0 1.017560 -0.085532 3.007120 1XA 0 0.40110 0.40110 AM10 H2 9
43 7 1 0 0 0 0 0 0 0 0 0 0 1.526340 -1.316110 -0.506965 1XA 0 0.44810 0.44810 AM10 H4 10
43 7 1 0 0 0 0 0 0 0 0 0 0 2.424250 -2.806730 -0.348425 1XA 0 0.39000 0.39000 AM10 H8 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.395640 0.640922 0.526343 1XA 0 0.23210 0.23210 AM10 H3 12
3 4 1 14 1 15 1 16 1 0 0 0 0 3.432990 0.634855 2.422680 1XA 0 -0.49110 -0.49110 AM10 C13 13
41 13 1 0 0 0 0 0 0 0 0 0 0 4.429120 0.690698 1.980090 1XA 0 0.19480 0.19480 AM10 H5 14
41 13 1 0 0 0 0 0 0 0 0 0 0 3.112390 1.641010 2.703310 1XA 0 0.17170 0.17170 AM10 H6 15
41 13 1 0 0 0 0 0 0 0 0 0 0 3.507720 0.005914 3.312240 1XA 0 0.19160 0.19160 AM10 H7 16
16 AM10B ALANINE DIPEPTIDE ANALOG, C5
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.60280 -0.60280 AM10 O1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.230910 1XA 0 0.51910 0.51910 AM10 C2 2
25 2 1 4 1 9 1 0 0 0 0 0 0 1.119050 0.000000 1.993170 1XA 0 -0.78080 -0.78080 AM10 N1 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.431080 -0.068878 1.394760 1XA 0 -0.04030 -0.04030 AM10 C4 4
2 4 1 6 2 7 1 0 0 0 0 0 0 3.386040 -0.565229 2.473310 1XA 0 0.76770 0.76770 AM10 C5 5
15 5 2 0 0 0 0 0 0 0 0 0 0 3.086720 -0.548784 3.668230 1XA 0 -0.63630 -0.63630 AM10 O2 6
25 5 1 10 1 11 1 0 0 0 0 0 0 4.607750 -0.958817 2.023930 1XA 0 -0.92040 -0.92040 AM10 N2 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.927870 0.004406 1.829160 1XA 0 0.16950 0.16950 AM10 H1 8
43 3 1 0 0 0 0 0 0 0 0 0 0 1.082650 -0.068153 3.005800 1XA 0 0.43040 0.43040 AM10 H2 9
43 7 1 0 0 0 0 0 0 0 0 0 0 4.782880 -1.132260 1.045050 1XA 0 0.39730 0.39730 AM10 H4 10
43 7 1 0 0 0 0 0 0 0 0 0 0 5.254240 -1.342510 2.700620 1XA 0 0.40530 0.40530 AM10 H8 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.394190 -0.788344 0.566503 1XA 0 0.21570 0.21570 AM10 H3 12
3 4 1 14 1 15 1 16 1 0 0 0 0 2.876430 1.290710 0.851469 1XA 0 -0.48220 -0.48220 AM10 C13 13
41 13 1 0 0 0 0 0 0 0 0 0 0 3.858760 1.227150 0.375453 1XA 0 0.15980 0.15980 AM10 H5 14
41 13 1 0 0 0 0 0 0 0 0 0 0 2.146400 1.628640 0.114416 1XA 0 0.21850 0.21850 AM10 H6 15
41 13 1 0 0 0 0 0 0 0 0 0 0 2.927550 2.014380 1.668650 1XA 0 0.17950 0.17950 AM10 H7 16
16 AM10C ALANINE DIPEPTIDE ANALOG, C7AX
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.61940 -0.61940 AM10 O1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.234820 1XA 0 0.52820 0.52820 AM10 C2 2
25 2 1 4 1 9 1 0 0 0 0 0 0 1.092800 0.000000 2.032230 1XA 0 -0.77110 -0.77110 AM10 N1 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.491490 -0.066258 1.592880 1XA 0 -0.06040 -0.06040 AM10 C4 4
2 4 1 6 2 7 1 0 0 0 0 0 0 2.979330 1.252400 0.979416 1XA 0 0.76110 0.76110 AM10 C5 5
15 5 2 0 0 0 0 0 0 0 0 0 0 3.896080 1.886560 1.502910 1XA 0 -0.62990 -0.62990 AM10 O2 6
25 5 1 10 1 11 1 0 0 0 0 0 0 2.373780 1.610500 -0.181281 1XA 0 -0.94630 -0.94630 AM10 N2 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.940653 -0.002122 1.811630 1XA 0 0.17960 0.17960 AM10 H1 8
43 3 1 0 0 0 0 0 0 0 0 0 0 0.923497 0.069084 3.028220 1XA 0 0.40220 0.40220 AM10 H2 9
43 7 1 0 0 0 0 0 0 0 0 0 0 1.523480 1.143130 -0.483340 1XA 0 0.45990 0.45990 AM10 H4 10
43 7 1 0 0 0 0 0 0 0 0 0 0 2.616860 2.512990 -0.568333 1XA 0 0.39210 0.39210 AM10 H8 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.082930 -0.165658 2.505850 1XA 0 0.22700 0.22700 AM10 H3 12
3 4 1 14 1 15 1 16 1 0 0 0 0 2.756050 -1.266670 0.688525 1XA 0 -0.49600 -0.49600 AM10 C13 13
41 13 1 0 0 0 0 0 0 0 0 0 0 3.814050 -1.283860 0.414277 1XA 0 0.18570 0.18570 AM10 H5 14
41 13 1 0 0 0 0 0 0 0 0 0 0 2.516270 -2.191250 1.219770 1XA 0 0.17320 0.17320 AM10 H6 15
41 13 1 0 0 0 0 0 0 0 0 0 0 2.154800 -1.216940 -0.218072 1XA 0 0.21410 0.21410 AM10 H7 16
16 AM10D ALANINE DIPEPTIDE ANALOG, ALPHA'
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.57270 -0.57270 AM10 O1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.226200 1XA 0 0.51550 0.51550 AM10 C2 2
25 2 1 4 1 9 1 0 0 0 0 0 0 1.121150 0.000000 2.009380 1XA 0 -0.79390 -0.79390 AM10 N1 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.437150 -0.245517 1.420940 1XA 0 -0.03380 -0.03380 AM10 C4 4
2 4 1 6 2 7 1 0 0 0 0 0 0 3.456790 -0.486559 2.522000 1XA 0 0.72520 0.72520 AM10 C5 5
15 5 2 0 0 0 0 0 0 0 0 0 0 4.373020 -1.291600 2.399520 1XA 0 -0.60020 -0.60020 AM10 O2 6
25 5 1 10 1 11 1 0 0 0 0 0 0 3.268550 0.266793 3.659450 1XA 0 -0.91570 -0.91570 AM10 N2 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.930393 0.027273 1.821920 1XA 0 0.17080 0.17080 AM10 H1 8
43 3 1 0 0 0 0 0 0 0 0 0 0 0.991707 -0.281784 2.975830 1XA 0 0.39930 0.39930 AM10 H2 9
43 7 1 0 0 0 0 0 0 0 0 0 0 2.746340 1.131590 3.593940 1XA 0 0.39440 0.39440 AM10 H4 10
43 7 1 0 0 0 0 0 0 0 0 0 0 4.044150 0.260321 4.312170 1XA 0 0.39950 0.39950 AM10 H8 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.414460 -1.154280 0.809653 1XA 0 0.23610 0.23610 AM10 H3 12
3 4 1 14 1 15 1 16 1 0 0 0 0 2.894950 0.928454 0.554551 1XA 0 -0.50080 -0.50080 AM10 C13 13
41 13 1 0 0 0 0 0 0 0 0 0 0 3.893030 0.721594 0.159638 1XA 0 0.19010 0.19010 AM10 H5 14
41 13 1 0 0 0 0 0 0 0 0 0 0 2.200270 1.063860 -0.273616 1XA 0 0.23440 0.23440 AM10 H6 15
41 13 1 0 0 0 0 0 0 0 0 0 0 2.929160 1.848450 1.144570 1XA 0 0.15190 0.15190 AM10 H7 16
16 AM10E ALANINE DIPEPTIDE ANALOG, BETA-2
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.57120 -0.57120 AM10 O1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.225490 1XA 0 0.51310 0.51310 AM10 C2 2
25 2 1 4 1 9 1 0 0 0 0 0 0 1.123650 0.000000 2.008380 1XA 0 -0.79100 -0.79100 AM10 N1 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.440450 0.251765 1.440460 1XA 0 -0.07660 -0.07660 AM10 C4 4
2 4 1 6 2 7 1 0 0 0 0 0 0 3.490090 -0.708561 2.000260 1XA 0 0.75950 0.75950 AM10 C5 5
15 5 2 0 0 0 0 0 0 0 0 0 0 4.687190 -0.431620 1.985560 1XA 0 -0.62060 -0.62060 AM10 O2 6
25 5 1 10 1 11 1 0 0 0 0 0 0 3.000080 -1.876960 2.506940 1XA 0 -0.91520 -0.91520 AM10 N2 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.928799 -0.035964 1.822150 1XA 0 0.17020 0.17020 AM10 H1 8
43 3 1 0 0 0 0 0 0 0 0 0 0 0.997281 0.187012 2.997910 1XA 0 0.39100 0.39100 AM10 H2 9
43 7 1 0 0 0 0 0 0 0 0 0 0 2.044740 -2.146410 2.321990 1XA 0 0.40320 0.40320 AM10 H4 10
43 7 1 0 0 0 0 0 0 0 0 0 0 3.676650 -2.600490 2.712900 1XA 0 0.39840 0.39840 AM10 H8 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.338540 0.027111 0.372468 1XA 0 0.26460 0.26460 AM10 H3 12
3 4 1 14 1 15 1 16 1 0 0 0 0 2.877040 1.699900 1.609820 1XA 0 -0.47580 -0.47580 AM10 C13 13
41 13 1 0 0 0 0 0 0 0 0 0 0 3.868390 1.842260 1.178980 1XA 0 0.21320 0.21320 AM10 H5 14
41 13 1 0 0 0 0 0 0 0 0 0 0 2.163470 2.361000 1.113010 1XA 0 0.17870 0.17870 AM10 H6 15
41 13 1 0 0 0 0 0 0 0 0 0 0 2.928690 1.963710 2.670300 1XA 0 0.15870 0.15870 AM10 H7 16
16 AM10F ALANINE DIPEPTIDE ANALOG, ALPHA-L
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.56490 -0.56490 AM10 O1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.226270 1XA 0 0.49660 0.49660 AM10 C2 2
25 2 1 4 1 9 1 0 0 0 0 0 0 1.131330 0.000000 1.994730 1XA 0 -0.78510 -0.78510 AM10 N1 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.434650 -0.308806 1.404230 1XA 0 -0.05340 -0.05340 AM10 C4 4
2 4 1 6 2 7 1 0 0 0 0 0 0 2.820250 0.714530 0.328989 1XA 0 0.77540 0.77540 AM10 C5 5
15 5 2 0 0 0 0 0 0 0 0 0 0 3.528300 0.402085 -0.622393 1XA 0 -0.61690 -0.61690 AM10 O2 6
25 5 1 10 1 11 1 0 0 0 0 0 0 2.454000 2.005200 0.599740 1XA 0 -0.90120 -0.90120 AM10 N2 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.926852 0.046827 1.826470 1XA 0 0.17300 0.17300 AM10 H1 8
43 3 1 0 0 0 0 0 0 0 0 0 0 1.007930 -0.186485 2.983720 1XA 0 0.39110 0.39110 AM10 H2 9
43 7 1 0 0 0 0 0 0 0 0 0 0 1.650600 2.159640 1.192260 1XA 0 0.39470 0.39470 AM10 H4 10
43 7 1 0 0 0 0 0 0 0 0 0 0 2.578880 2.652270 -0.169241 1XA 0 0.39300 0.39300 AM10 H8 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.165810 -0.173255 2.211100 1XA 0 0.21380 0.21380 AM10 H3 12
3 4 1 14 1 15 1 16 1 0 0 0 0 2.522240 -1.729800 0.867545 1XA 0 -0.48270 -0.48270 AM10 C13 13
41 13 1 0 0 0 0 0 0 0 0 0 0 3.518440 -1.909950 0.462996 1XA 0 0.20410 0.20410 AM10 H5 14
41 13 1 0 0 0 0 0 0 0 0 0 0 2.321950 -2.445950 1.668960 1XA 0 0.14940 0.14940 AM10 H6 15
41 13 1 0 0 0 0 0 0 0 0 0 0 1.795210 -1.867470 0.066790 1XA 0 0.21310 0.21310 AM10 H7 16
12 AM12A N-ETHYLFORMAMIDE, C-C-N-C GAUCHE
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.59100 -0.59100 AM12 O1 1
2 1 2 3 1 6 1 0 0 0 0 0 0 0.000000 0.000000 1.228380 1XA 0 0.51310 0.51310 AM12 C2 2
25 2 1 4 1 7 1 0 0 0 0 0 0 1.120250 0.000000 1.997780 1XA 0 -0.75330 -0.75330 AM12 N3 3
3 3 1 5 1 8 1 9 1 0 0 0 0 2.442390 0.103441 1.399690 1XA 0 -0.11680 -0.11680 AM12 C4 4
3 4 1 10 1 11 1 12 1 0 0 0 0 2.806980 1.533090 1.023100 1XA 0 -0.48240 -0.48240 AM12 C5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.929580 -0.021355 1.825750 1XA 0 0.15840 0.15840 AM12 H6 6
43 3 1 0 0 0 0 0 0 0 0 0 0 1.015480 0.112882 2.997480 1XA 0 0.38270 0.38270 AM12 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 2.439980 -0.530615 0.510708 1XA 0 0.21110 0.21110 AM12 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.162500 -0.314860 2.108280 1XA 0 0.16920 0.16920 AM12 H9 9
41 5 1 0 0 0 0 0 0 0 0 0 0 3.804160 1.570600 0.575073 1XA 0 0.16190 0.16190 AM12 H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 2.800650 2.182260 1.902630 1XA 0 0.15060 0.15060 AM12 H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 2.086430 1.915700 0.298194 1XA 0 0.19660 0.19660 AM12 H12 12
12 AM12J N-ETHYLFORMAMIDE, CCNC = 180
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.58990 -0.58990 AM12 O1 1
2 1 2 3 1 6 1 0 0 0 0 0 0 0.000000 0.000000 1.228400 1XA 0 0.51600 0.51600 AM12 C2 2
25 2 1 4 1 7 1 0 0 0 0 0 0 1.123960 0.000000 1.987390 1XA 0 -0.76790 -0.76790 AM12 N3 3
3 3 1 5 1 8 1 9 1 0 0 0 0 2.444070 -0.000665 1.376350 1XA 0 -0.07510 -0.07510 AM12 C4 4
3 4 1 10 1 11 1 12 1 0 0 0 0 3.520370 -0.000513 2.447030 1XA 0 -0.51860 -0.51860 AM12 C5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.927780 0.000005 1.829290 1XA 0 0.15700 0.15700 AM12 H6 6
43 3 1 0 0 0 0 0 0 0 0 0 0 1.040510 -0.000767 2.995420 1XA 0 0.38490 0.38490 AM12 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 2.537300 0.877495 0.729503 1XA 0 0.18840 0.18840 AM12 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.536910 -0.879315 0.730041 1XA 0 0.18830 0.18830 AM12 H9 9
41 5 1 0 0 0 0 0 0 0 0 0 0 4.511220 -0.000943 1.987480 1XA 0 0.18270 0.18270 AM12 H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.443110 -0.888357 3.080770 1XA 0 0.16700 0.16700 AM12 H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 3.443430 0.887816 3.080100 1XA 0 0.16700 0.16700 AM12 H12 12
13 AM13A N-OH,N-methylacetamide, ONC=O TRANS
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.28300 -0.28300 AM13 C1 1
25 1 1 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.453910 1XA 0 -0.34150 -0.34150 AM13 N1 2
2 2 1 4 1 9 2 0 0 0 0 0 0 1.225800 0.000000 2.118500 1XA 0 0.73860 0.73860 AM13 C3 3
3 3 1 10 1 11 1 12 1 0 0 0 0 1.201690 -0.497119 3.540550 1XA 0 -0.56050 -0.56050 AM13 C4 4
16 2 1 13 1 0 0 0 0 0 0 0 0 -0.914700 -0.968645 1.959790 1XA 0 -0.59080 -0.59080 AM13 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.250080 -0.989683 -0.395261 1XA 0 0.17710 0.17710 AM13 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.990812 0.293601 -0.348571 1XA 0 0.17220 0.17220 AM13 H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.742008 0.725160 -0.327984 1XA 0 0.22020 0.22020 AM13 H3 8
15 3 2 0 0 0 0 0 0 0 0 0 0 2.228920 0.447569 1.569150 1XA 0 -0.59970 -0.59970 AM13 O2 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.168510 -0.269079 3.987760 1XA 0 0.20850 0.20850 AM13 H6 10
41 4 1 0 0 0 0 0 0 0 0 0 0 0.402940 -0.021562 4.113350 1XA 0 0.18440 0.18440 AM13 H7 11
41 4 1 0 0 0 0 0 0 0 0 0 0 1.025250 -1.574510 3.563390 1XA 0 0.21060 0.21060 AM13 H8 12
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.660520 -0.425270 2.275190 1XA 0 0.46390 0.46390 AM13 H9 13
13 AM13B N-OH,N-methylacetamide, ONC=O cis
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.28570 -0.28570 AM13 C1 1
25 1 1 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.446740 1XA 0 -0.30430 -0.30430 AM13 N1 2
2 2 1 4 1 9 2 0 0 0 0 0 0 1.106870 0.000000 2.248530 1XA 0 0.74450 0.74450 AM13 C3 3
3 3 1 10 1 11 1 12 1 0 0 0 0 2.330170 -0.712228 1.732640 1XA 0 -0.59520 -0.59520 AM13 C4 4
16 2 1 13 1 0 0 0 0 0 0 0 0 -1.036630 0.842601 1.918740 1XA 0 -0.60800 -0.60800 AM13 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.734825 -0.720248 -0.356427 1XA 0 0.17970 0.17970 AM13 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.990811 -0.306272 -0.336648 1XA 0 0.21000 0.21000 AM13 H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.222467 0.996814 -0.395282 1XA 0 0.18260 0.18260 AM13 H3 8
15 3 2 0 0 0 0 0 0 0 0 0 0 1.046260 0.522000 3.372330 1XA 0 -0.65460 -0.65460 AM13 O2 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.011080 -0.840618 2.573240 1XA 0 0.22840 0.22840 AM13 H6 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.084140 -1.689190 1.311450 1XA 0 0.20230 0.20230 AM13 H7 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.830020 -0.118503 0.961706 1XA 0 0.20150 0.20150 AM13 H8 12
42 5 1 0 0 0 0 0 0 0 0 0 0 -0.674782 1.082590 2.808620 1XA 0 0.49870 0.49870 AM13 H9 13
16 AM14A N-OH,N-Etacetamide, ONC=O t, CCNO g
3 8 1 7 1 6 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.11370 -0.11370 AM14 C1 1
25 1 1 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.459470 1XA 0 -0.35540 -0.35540 AM14 N1 2
2 2 1 9 2 4 1 0 0 0 0 0 0 1.220620 0.000000 2.135590 1XA 0 0.74560 0.74560 AM14 C3 3
3 3 1 12 1 11 1 10 1 0 0 0 0 1.186790 -0.514118 3.551810 1XA 0 -0.56000 -0.56000 AM14 C4 4
16 2 1 13 1 0 0 0 0 0 0 0 0 -0.924558 -0.959658 1.967620 1XA 0 -0.59250 -0.59250 AM14 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.186827 -1.019080 -0.361639 1XA 0 0.17430 0.17430 AM14 H1 6
3 1 1 16 1 15 1 14 1 0 0 0 0 -1.309870 0.537468 -0.545239 1XA 0 -0.49840 -0.49840 AM14 C2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.843692 0.625712 -0.292115 1XA 0 0.22430 0.22430 AM14 H3 8
15 3 2 0 0 0 0 0 0 0 0 0 0 2.227950 0.460802 1.604730 1XA 0 -0.60110 -0.60110 AM14 O2 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.153710 -0.298147 4.004850 1XA 0 0.20820 0.20820 AM14 H6 10
41 4 1 0 0 0 0 0 0 0 0 0 0 0.390077 -0.038738 4.127690 1XA 0 0.18370 0.18370 AM14 H7 11
41 4 1 0 0 0 0 0 0 0 0 0 0 1.001420 -1.590150 3.561850 1XA 0 0.21030 0.21030 AM14 H8 12
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.658730 -0.408657 2.296320 1XA 0 0.46490 0.46490 AM14 H9 13
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.487080 1.552770 -0.182024 1XA 0 0.17030 0.17030 AM14 H2 14
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.281960 0.561272 -1.637730 1XA 0 0.17250 0.17250 AM14 H4 15
41 7 1 0 0 0 0 0 0 0 0 0 0 -2.146180 -0.097298 -0.244981 1XA 0 0.16700 0.16700 AM14 H5 16
16 AM14B N-OH,N-Etacetamide, ONC=O t, CCNO t
3 8 1 7 1 6 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.12040 -0.12040 AM14 C1 1
25 1 1 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.468190 1XA 0 -0.34870 -0.34870 AM14 N1 2
2 2 1 9 2 4 1 0 0 0 0 0 0 1.230180 0.000000 2.114620 1XA 0 0.73790 0.73790 AM14 C3 3
3 3 1 12 1 11 1 10 1 0 0 0 0 1.229760 -0.445590 3.553100 1XA 0 -0.55960 -0.55960 AM14 C4 4
16 2 1 13 1 0 0 0 0 0 0 0 0 -0.924180 -0.935757 2.020800 1XA 0 -0.58630 -0.58630 AM14 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.946667 -0.457770 -0.291567 1XA 0 0.18590 0.18590 AM14 H1 6
3 1 1 16 1 15 1 14 1 0 0 0 0 0.120992 1.410050 -0.554170 1XA 0 -0.48700 -0.48700 AM14 C2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.818646 -0.629315 -0.367464 1XA 0 0.19010 0.19010 AM14 H3 8
15 3 2 0 0 0 0 0 0 0 0 0 0 2.230660 0.400219 1.522170 1XA 0 -0.60260 -0.60260 AM14 O2 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.211700 -0.224721 3.970210 1XA 0 0.20790 0.20790 AM14 H6 10
41 4 1 0 0 0 0 0 0 0 0 0 0 0.455394 0.068786 4.126210 1XA 0 0.18380 0.18380 AM14 H7 11
41 4 1 0 0 0 0 0 0 0 0 0 0 1.029780 -1.517170 3.618690 1XA 0 0.21070 0.21070 AM14 H8 12
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.651150 -0.366790 2.335220 1XA 0 0.46350 0.46350 AM14 H9 13
41 7 1 0 0 0 0 0 0 0 0 0 0 1.073190 1.848830 -0.256835 1XA 0 0.20910 0.20910 AM14 H2 14
41 7 1 0 0 0 0 0 0 0 0 0 0 0.072286 1.387680 -1.646890 1XA 0 0.15970 0.15970 AM14 H4 15
41 7 1 0 0 0 0 0 0 0 0 0 0 -0.692354 2.038320 -0.183374 1XA 0 0.15590 0.15590 AM14 H5 16
16 AM14C N-OH,N-Etacetamide, ONC=O c, CCNO g
3 8 1 7 1 6 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.12020 -0.12020 AM14 C1 1
25 1 1 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.452360 1XA 0 -0.31670 -0.31670 AM14 N1 2
2 2 1 9 2 4 1 0 0 0 0 0 0 1.093380 0.000000 2.271490 1XA 0 0.75210 0.75210 AM14 C3 3
3 3 1 12 1 11 1 10 1 0 0 0 0 2.334700 -0.695017 1.775100 1XA 0 -0.59490 -0.59490 AM14 C4 4
16 2 1 13 1 0 0 0 0 0 0 0 0 -1.058420 0.811120 1.933260 1XA 0 -0.61130 -0.61130 AM14 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.885179 -0.549804 -0.324110 1XA 0 0.17770 0.17770 AM14 H1 6
3 1 1 16 1 15 1 14 1 0 0 0 0 -1.262560 -0.648247 -0.542346 1XA 0 -0.48320 -0.48320 AM14 C2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.087402 1.035940 -0.350917 1XA 0 0.18440 0.18440 AM14 H3 8
15 3 2 0 0 0 0 0 0 0 0 0 0 1.009080 0.511122 3.399940 1XA 0 -0.65910 -0.65910 AM14 O2 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.982380 -0.855245 2.636420 1XA 0 0.22820 0.22820 AM14 H6 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.106060 -1.654930 1.307960 1XA 0 0.20080 0.20080 AM14 H7 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.865260 -0.072254 1.048990 1XA 0 0.20200 0.20200 AM14 H8 12
42 5 1 0 0 0 0 0 0 0 0 0 0 -0.697645 1.053150 2.824180 1XA 0 0.50060 0.50060 AM14 H9 13
41 7 1 0 0 0 0 0 0 0 0 0 0 -2.144060 -0.103124 -0.204201 1XA 0 0.20410 0.20410 AM14 H2 14
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.245330 -0.643520 -1.635610 1XA 0 0.16340 0.16340 AM14 H4 15
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.336580 -1.681180 -0.195632 1XA 0 0.17210 0.17210 AM14 H5 16
16 AM14D N-OH,N-Etacetamide, ONC=O c, CCNO g
3 8 1 7 1 6 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.13180 -0.13180 AM14 C1 1
25 1 1 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.452760 1XA 0 -0.30670 -0.30670 AM14 N1 2
2 2 1 9 2 4 1 0 0 0 0 0 0 1.109390 0.000000 2.250580 1XA 0 0.74320 0.74320 AM14 C3 3
3 3 1 12 1 11 1 10 1 0 0 0 0 2.324870 0.726656 1.734740 1XA 0 -0.59430 -0.59430 AM14 C4 4
16 2 1 13 1 0 0 0 0 0 0 0 0 -1.040360 -0.832022 1.938570 1XA 0 -0.61000 -0.61000 AM14 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.695024 0.778876 -0.320531 1XA 0 0.18030 0.18030 AM14 H1 6
3 1 1 16 1 15 1 14 1 0 0 0 0 0.354943 -1.355150 -0.596179 1XA 0 -0.49280 -0.49280 AM14 C2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.002350 0.310006 -0.306487 1XA 0 0.20740 0.20740 AM14 H3 8
15 3 2 0 0 0 0 0 0 0 0 0 0 1.056660 -0.527289 3.373250 1XA 0 -0.65710 -0.65710 AM14 O2 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.026580 0.815306 2.563410 1XA 0 0.22790 0.22790 AM14 H6 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.803320 0.168643 0.924821 1XA 0 0.19970 0.19970 AM14 H7 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.071630 1.722480 1.364660 1XA 0 0.20430 0.20430 AM14 H8 12
42 5 1 0 0 0 0 0 0 0 0 0 0 -0.660533 -1.089730 2.816700 1XA 0 0.49910 0.49910 AM14 H9 13
41 7 1 0 0 0 0 0 0 0 0 0 0 -0.332746 -2.114410 -0.222660 1XA 0 0.20530 0.20530 AM14 H2 14
41 7 1 0 0 0 0 0 0 0 0 0 0 0.283995 -1.321200 -1.686870 1XA 0 0.16810 0.16810 AM14 H4 15
41 7 1 0 0 0 0 0 0 0 0 0 0 1.374100 -1.644000 -0.325979 1XA 0 0.15750 0.15750 AM14 H5 16
16 AM15A N-OH,N-Mepropionamide, ONC=O t CCC=O c
3 8 1 7 1 6 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.28370 -0.28370 AM15 C1 1
25 1 1 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.454120 1XA 0 -0.35460 -0.35460 AM15 N1 2
2 2 1 9 2 4 1 0 0 0 0 0 0 1.226240 0.000000 2.118110 1XA 0 0.76430 0.76430 AM15 C3 3
3 3 1 12 1 11 1 10 1 0 0 0 0 1.210950 -0.500849 3.544840 1XA 0 -0.40180 -0.40180 AM15 C4 4
16 2 1 13 1 0 0 0 0 0 0 0 0 -0.914536 -0.970660 1.957230 1XA 0 -0.58970 -0.58970 AM15 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.249142 -0.990008 -0.395259 1XA 0 0.17640 0.17640 AM15 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.990816 0.294081 -0.348118 1XA 0 0.17240 0.17240 AM15 H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.742578 0.724471 -0.328296 1XA 0 0.22010 0.22010 AM15 H3 8
15 3 2 0 0 0 0 0 0 0 0 0 0 2.226480 0.455413 1.568170 1XA 0 -0.60730 -0.60730 AM15 O2 9
3 4 1 16 1 15 1 14 1 0 0 0 0 2.528770 -0.216077 4.248520 1XA 0 -0.47400 -0.47400 AM15 C2 10
41 4 1 0 0 0 0 0 0 0 0 0 0 0.369709 -0.040991 4.073950 1XA 0 0.18210 0.18210 AM15 H7 11
41 4 1 0 0 0 0 0 0 0 0 0 0 0.992853 -1.574010 3.526930 1XA 0 0.21060 0.21060 AM15 H8 12
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.654920 -0.427473 2.285650 1XA 0 0.46390 0.46390 AM15 H9 13
41 10 1 0 0 0 0 0 0 0 0 0 0 2.501490 -0.599999 5.271490 1XA 0 0.15940 0.15940 AM15 H4 14
41 10 1 0 0 0 0 0 0 0 0 0 0 3.358930 -0.687132 3.720420 1XA 0 0.18520 0.18520 AM15 H5 15
41 10 1 0 0 0 0 0 0 0 0 0 0 2.728330 0.856529 4.284410 1XA 0 0.17650 0.17650 AM15 H6 16
16 AM15B N-OH,N-Mepropionamide, ONC=O t CCC=O sk
3 8 1 7 1 6 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.28100 -0.28100 AM15 C1 1
25 1 1 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.454200 1XA 0 -0.34710 -0.34710 AM15 N1 2
2 2 1 9 2 4 1 0 0 0 0 0 0 1.227450 0.000000 2.116930 1XA 0 0.74900 0.74900 AM15 C3 3
3 3 1 12 1 11 1 10 1 0 0 0 0 1.210430 -0.432894 3.563070 1XA 0 -0.39650 -0.39650 AM15 C4 4
16 2 1 13 1 0 0 0 0 0 0 0 0 -0.922962 -0.961800 1.959210 1XA 0 -0.59110 -0.59110 AM15 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.255887 -0.988205 -0.395292 1XA 0 0.17720 0.17720 AM15 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.992989 0.287410 -0.347903 1XA 0 0.17060 0.17060 AM15 H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.737230 0.729379 -0.328975 1XA 0 0.22000 0.22000 AM15 H3 8
15 3 2 0 0 0 0 0 0 0 0 0 0 2.229320 0.436187 1.553190 1XA 0 -0.60480 -0.60480 AM15 O2 9
3 4 1 16 1 15 1 14 1 0 0 0 0 0.422658 0.537673 4.444960 1XA 0 -0.48740 -0.48740 AM15 C2 10
41 4 1 0 0 0 0 0 0 0 0 0 0 0.794953 -1.440030 3.644560 1XA 0 0.20750 0.20750 AM15 H7 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.257870 -0.461451 3.871000 1XA 0 0.20630 0.20630 AM15 H8 12
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.678750 -0.414329 2.242760 1XA 0 0.46510 0.46510 AM15 H9 13
41 10 1 0 0 0 0 0 0 0 0 0 0 0.508143 0.252936 5.496680 1XA 0 0.17760 0.17760 AM15 H4 14
41 10 1 0 0 0 0 0 0 0 0 0 0 0.806362 1.555140 4.335810 1XA 0 0.18190 0.18190 AM15 H5 15
41 10 1 0 0 0 0 0 0 0 0 0 0 -0.636643 0.540078 4.181960 1XA 0 0.15270 0.15270 AM15 H6 16
16 AM15C N-OH,N-Mepropionamide, ONC=O c CCC=O c
3 8 1 7 1 6 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.28620 -0.28620 AM15 C1 1
25 1 1 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.447170 1XA 0 -0.31830 -0.31830 AM15 N1 2
2 2 1 9 2 4 1 0 0 0 0 0 0 1.109620 0.000000 2.246420 1XA 0 0.77190 0.77190 AM15 C3 3
3 3 1 12 1 11 1 10 1 0 0 0 0 2.335780 -0.720752 1.731470 1XA 0 -0.43300 -0.43300 AM15 C4 4
16 2 1 13 1 0 0 0 0 0 0 0 0 -1.030600 0.854138 1.915100 1XA 0 -0.60880 -0.60880 AM15 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.722838 -0.731783 -0.356928 1XA 0 0.18040 0.18040 AM15 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.996047 -0.290719 -0.335084 1XA 0 0.20950 0.20950 AM15 H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.237785 0.992951 -0.396067 1XA 0 0.18190 0.18190 AM15 H3 8
15 3 2 0 0 0 0 0 0 0 0 0 0 1.049870 0.524040 3.370120 1XA 0 -0.66210 -0.66210 AM15 O2 9
3 4 1 16 1 15 1 14 1 0 0 0 0 3.338950 -0.974064 2.848210 1XA 0 -0.47170 -0.47170 AM15 C2 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.035290 -1.663200 1.262190 1XA 0 0.19970 0.19970 AM15 H7 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.792120 -0.111294 0.941108 1XA 0 0.19880 0.19880 AM15 H8 12
42 5 1 0 0 0 0 0 0 0 0 0 0 -0.670309 1.090480 2.806490 1XA 0 0.49850 0.49850 AM15 H9 13
41 10 1 0 0 0 0 0 0 0 0 0 0 4.226480 -1.472770 2.451050 1XA 0 0.16370 0.16370 AM15 H4 14
41 10 1 0 0 0 0 0 0 0 0 0 0 3.640360 -0.036184 3.315290 1XA 0 0.19350 0.19350 AM15 H5 15
41 10 1 0 0 0 0 0 0 0 0 0 0 2.902590 -1.605730 3.623880 1XA 0 0.18220 0.18220 AM15 H6 16
16 AM15D N-OH,N-Mepropionamide, ONC=O c CCC=O sk
3 8 1 7 1 6 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.28450 -0.28450 AM15 C1 1
25 1 1 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.446130 1XA 0 -0.30850 -0.30850 AM15 N1 2
2 2 1 9 2 4 1 0 0 0 0 0 0 1.088780 0.000000 2.270850 1XA 0 0.75000 0.75000 AM15 C3 3
3 3 1 12 1 11 1 10 1 0 0 0 0 2.317340 -0.743924 1.807590 1XA 0 -0.41780 -0.41780 AM15 C4 4
16 2 1 13 1 0 0 0 0 0 0 0 0 -1.065150 0.805603 1.916920 1XA 0 -0.60820 -0.60820 AM15 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.746972 -0.705812 -0.358687 1XA 0 0.17860 0.17860 AM15 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.985271 -0.326552 -0.334617 1XA 0 0.20910 0.20910 AM15 H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.200444 1.001200 -0.395531 1XA 0 0.18400 0.18400 AM15 H3 8
15 3 2 0 0 0 0 0 0 0 0 0 0 0.989669 0.499545 3.404650 1XA 0 -0.66300 -0.66300 AM15 O2 9
3 4 1 16 1 15 1 14 1 0 0 0 0 2.102360 -2.259000 1.827030 1XA 0 -0.49270 -0.49270 AM15 C2 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.628330 -0.408350 0.813210 1XA 0 0.18520 0.18520 AM15 H7 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.105850 -0.463828 2.509270 1XA 0 0.22180 0.22180 AM15 H8 12
42 5 1 0 0 0 0 0 0 0 0 0 0 -0.720844 1.037180 2.816740 1XA 0 0.49940 0.49940 AM15 H9 13
41 10 1 0 0 0 0 0 0 0 0 0 0 3.029780 -2.781030 1.578590 1XA 0 0.17930 0.17930 AM15 H4 14
41 10 1 0 0 0 0 0 0 0 0 0 0 1.785530 -2.578940 2.822460 1XA 0 0.19250 0.19250 AM15 H5 15
41 10 1 0 0 0 0 0 0 0 0 0 0 1.334040 -2.565820 1.113820 1XA 0 0.17460 0.17460 AM15 H6 16
19 AM16A GLYCINE DIPEPTIDE ANALOG, C7
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.65830 -0.65830 AM16 O1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.239970 1XA 0 0.76490 0.76490 AM16 C2 2
25 2 1 4 1 9 1 0 0 0 0 0 0 1.152800 0.000000 1.962310 1XA 0 -0.79120 -0.79120 AM16 N1 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.458310 -0.000748 1.315440 1XA 0 -0.22050 -0.22050 AM16 C4 4
2 4 1 6 2 7 1 0 0 0 0 0 0 2.894740 -1.407300 0.904860 1XA 0 0.74960 0.74960 AM16 C5 5
15 5 2 0 0 0 0 0 0 0 0 0 0 3.760250 -2.028880 1.530280 1XA 0 -0.63950 -0.63950 AM16 O2 6
25 5 1 10 1 11 1 0 0 0 0 0 0 2.246730 -1.887950 -0.187072 1XA 0 -0.80760 -0.80760 AM16 N2 7
3 2 1 19 1 18 1 17 1 0 0 0 0 -1.281020 0.069452 2.039530 1XA 0 -0.57270 -0.57270 AM16 C3 8
43 3 1 0 0 0 0 0 0 0 0 0 0 1.112930 -0.117879 2.965970 1XA 0 0.40140 0.40140 AM16 H2 9
43 7 1 0 0 0 0 0 0 0 0 0 0 1.455080 -1.349470 -0.531286 1XA 0 0.44970 0.44970 AM16 H3 10
3 7 1 16 1 15 1 14 1 0 0 0 0 2.454160 -3.252840 -0.632733 1XA 0 -0.27550 -0.27550 AM16 C1 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.403020 0.660218 0.445612 1XA 0 0.22830 0.22830 AM16 H5 12
41 4 1 0 0 0 0 0 0 0 0 0 0 3.199640 0.382235 2.018490 1XA 0 0.22110 0.22110 AM16 H6 13
41 11 1 0 0 0 0 0 0 0 0 0 0 1.852180 -3.968350 -0.061728 1XA 0 0.16540 0.16540 AM16 H1 14
41 11 1 0 0 0 0 0 0 0 0 0 0 2.191500 -3.326680 -1.689200 1XA 0 0.17050 0.17050 AM16 H4 15
41 11 1 0 0 0 0 0 0 0 0 0 0 3.506310 -3.504780 -0.498950 1XA 0 0.20820 0.20820 AM16 H7 16
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.635120 1.103970 2.053210 1XA 0 0.21400 0.21400 AM16 H8 17
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.035890 -0.539657 1.540980 1XA 0 0.21670 0.21670 AM16 H9 18
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.158140 -0.272061 3.070220 1XA 0 0.17520 0.17520 AM16 H10 19
19 AM16B GLYCINE DIPEPTIDE, C5
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.64030 -0.64030 AM16 O1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.235470 1XA 0 0.76050 0.76050 AM16 C2 2
25 2 1 4 1 9 1 0 0 0 0 0 0 1.157240 0.000000 1.950590 1XA 0 -0.82470 -0.82470 AM16 N1 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.427800 0.077316 1.279700 1XA 0 -0.16580 -0.16580 AM16 C4 4
2 4 1 6 2 7 1 0 0 0 0 0 0 3.516920 0.250820 2.331710 1XA 0 0.76810 0.76810 AM16 C5 5
15 5 2 0 0 0 0 0 0 0 0 0 0 3.250010 0.359194 3.533530 1XA 0 -0.65080 -0.65080 AM16 O2 6
25 5 1 10 1 11 1 0 0 0 0 0 0 4.780190 0.272705 1.833390 1XA 0 -0.80140 -0.80140 AM16 N2 7
3 2 1 19 1 18 1 17 1 0 0 0 0 -1.272600 -0.057555 2.053130 1XA 0 -0.57270 -0.57270 AM16 C3 8
43 3 1 0 0 0 0 0 0 0 0 0 0 1.187330 0.095918 2.959990 1XA 0 0.42930 0.42930 AM16 H2 9
43 7 1 0 0 0 0 0 0 0 0 0 0 4.907110 0.189480 0.833008 1XA 0 0.39150 0.39150 AM16 H3 10
3 7 1 16 1 15 1 14 1 0 0 0 0 5.947870 0.453382 2.677530 1XA 0 -0.28980 -0.28980 AM16 C1 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.613740 -0.827627 0.686614 1XA 0 0.20790 0.20790 AM16 H5 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.442760 0.920002 0.575574 1XA 0 0.21570 0.21570 AM16 H6 13
41 11 1 0 0 0 0 0 0 0 0 0 0 6.646050 -0.378437 2.554160 1XA 0 0.17480 0.17480 AM16 H1 14
41 11 1 0 0 0 0 0 0 0 0 0 0 6.459580 1.391570 2.445630 1XA 0 0.17470 0.17470 AM16 H4 15
41 11 1 0 0 0 0 0 0 0 0 0 0 5.597320 0.480979 3.708300 1XA 0 0.23400 0.23400 AM16 H7 16
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.130130 0.280867 3.082290 1XA 0 0.17500 0.17500 AM16 H8 17
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.026610 0.561397 1.564940 1XA 0 0.20890 0.20890 AM16 H9 18
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.640450 -1.087190 2.070750 1XA 0 0.20510 0.20510 AM16 H10 19
22 AM17A ALANINE DIPEPTIDE, C7EQ
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.66090 -0.66090 AM17 O1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.240670 1XA 0 0.77090 0.77090 AM17 C2 2
25 2 1 9 1 4 1 0 0 0 0 0 0 1.149720 0.000000 1.967130 1XA 0 -0.79910 -0.79910 AM17 N1 3
3 3 1 13 1 12 1 5 1 0 0 0 0 2.470000 0.010194 1.338960 1XA 0 -0.06240 -0.06240 AM17 C4 4
2 4 1 7 1 6 2 0 0 0 0 0 0 2.866600 -1.421990 0.951228 1XA 0 0.77880 0.77880 AM17 C5 5
15 5 2 0 0 0 0 0 0 0 0 0 0 3.661960 -2.088190 1.623110 1XA 0 -0.64780 -0.64780 AM17 O2 6
25 5 1 11 1 10 1 0 0 0 0 0 0 2.261120 -1.870390 -0.178350 1XA 0 -0.81500 -0.81500 AM17 N2 7
3 2 1 22 1 21 1 20 1 0 0 0 0 -1.284130 0.066993 2.036300 1XA 0 -0.57220 -0.57220 AM17 C3 8
43 3 1 0 0 0 0 0 0 0 0 0 0 1.106200 -0.110291 2.973070 1XA 0 0.39710 0.39710 AM17 H2 9
43 7 1 0 0 0 0 0 0 0 0 0 0 1.489680 -1.311200 -0.537316 1XA 0 0.44950 0.44950 AM17 H4 10
3 7 1 19 1 18 1 17 1 0 0 0 0 2.411200 -3.251830 -0.597688 1XA 0 -0.27650 -0.27650 AM17 C1 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.369300 0.611703 0.429271 1XA 0 0.22980 0.22980 AM17 H3 12
3 4 1 16 1 15 1 14 1 0 0 0 0 3.489990 0.626479 2.278700 1XA 0 -0.48810 -0.48810 AM17 C13 13
41 13 1 0 0 0 0 0 0 0 0 0 0 4.466040 0.672950 1.791270 1XA 0 0.19100 0.19100 AM17 H5 14
41 13 1 0 0 0 0 0 0 0 0 0 0 3.184000 1.637600 2.559730 1XA 0 0.16900 0.16900 AM17 H6 15
41 13 1 0 0 0 0 0 0 0 0 0 0 3.602410 0.008679 3.172550 1XA 0 0.18960 0.18960 AM17 H7 16
41 11 1 0 0 0 0 0 0 0 0 0 0 1.756920 -3.926890 -0.034882 1XA 0 0.16530 0.16530 AM17 H1 17
41 11 1 0 0 0 0 0 0 0 0 0 0 2.176350 -3.327870 -1.660490 1XA 0 0.17080 0.17080 AM17 H8 18
41 11 1 0 0 0 0 0 0 0 0 0 0 3.444530 -3.555050 -0.428721 1XA 0 0.20690 0.20690 AM17 H9 19
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.655850 1.095280 2.022960 1XA 0 0.21310 0.21310 AM17 H10 20
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.027770 -0.566438 1.550960 1XA 0 0.21550 0.21550 AM17 H11 21
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.158730 -0.247376 3.075290 1XA 0 0.17460 0.17460 AM17 H12 22
22 AM17B ALANINE DIPEPTIDE, C5
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.64610 -0.64610 AM17 O1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.236540 1XA 0 0.76410 0.76410 AM17 C2 2
25 2 1 9 1 4 1 0 0 0 0 0 0 1.152830 0.000000 1.959550 1XA 0 -0.82490 -0.82490 AM17 N1 3
3 3 1 13 1 12 1 5 1 0 0 0 0 2.442100 -0.048440 1.309520 1XA 0 -0.03090 -0.03090 AM17 C4 4
2 4 1 7 1 6 2 0 0 0 0 0 0 3.439290 -0.572793 2.338140 1XA 0 0.78680 0.78680 AM17 C5 5
15 5 2 0 0 0 0 0 0 0 0 0 0 3.210970 -0.505300 3.552260 1XA 0 -0.65820 -0.65820 AM17 O2 6
25 5 1 11 1 10 1 0 0 0 0 0 0 4.595490 -1.058160 1.816080 1XA 0 -0.79900 -0.79900 AM17 N2 7
3 2 1 22 1 21 1 20 1 0 0 0 0 -1.277330 0.047589 2.047870 1XA 0 -0.57280 -0.57280 AM17 C3 8
43 3 1 0 0 0 0 0 0 0 0 0 0 1.167140 -0.059253 2.972520 1XA 0 0.42720 0.42720 AM17 H2 9
43 7 1 0 0 0 0 0 0 0 0 0 0 4.672650 -1.141390 0.810902 1XA 0 0.39130 0.39130 AM17 H4 10
3 7 1 19 1 18 1 17 1 0 0 0 0 5.676820 -1.554080 2.648940 1XA 0 -0.28910 -0.28910 AM17 C1 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.369540 -0.740625 0.460808 1XA 0 0.21560 0.21560 AM17 H3 12
3 4 1 16 1 15 1 14 1 0 0 0 0 2.866990 1.329590 0.792403 1XA 0 -0.48240 -0.48240 AM17 C13 13
41 13 1 0 0 0 0 0 0 0 0 0 0 3.832340 1.282120 0.278933 1XA 0 0.15470 0.15470 AM17 H5 14
41 13 1 0 0 0 0 0 0 0 0 0 0 2.110760 1.688440 0.091706 1XA 0 0.21610 0.21610 AM17 H6 15
41 13 1 0 0 0 0 0 0 0 0 0 0 2.947320 2.027360 1.630260 1XA 0 0.17750 0.17750 AM17 H7 16
41 11 1 0 0 0 0 0 0 0 0 0 0 5.777410 -2.639930 2.563310 1XA 0 0.17450 0.17450 AM17 H1 17
41 11 1 0 0 0 0 0 0 0 0 0 0 6.621710 -1.081190 2.370240 1XA 0 0.17390 0.17390 AM17 H8 18
41 11 1 0 0 0 0 0 0 0 0 0 0 5.431840 -1.299160 3.679120 1XA 0 0.23270 0.23270 AM17 H9 19
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.660760 1.071750 2.050780 1XA 0 0.20440 0.20440 AM17 H10 20
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.019520 -0.587705 1.562290 1XA 0 0.20890 0.20890 AM17 H11 21
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.135600 -0.277303 3.081450 1XA 0 0.17580 0.17580 AM17 H12 22
22 AM17C ALANINE DIPEPTIDE, C7AX
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.66570 -0.66570 AM17 O1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.241370 1XA 0 0.77510 0.77510 AM17 C2 2
25 2 1 9 1 4 1 0 0 0 0 0 0 1.132210 0.000000 1.993720 1XA 0 -0.81240 -0.81240 AM17 N1 3
3 3 1 13 1 12 1 5 1 0 0 0 0 2.510620 -0.076962 1.490930 1XA 0 -0.04960 -0.04960 AM17 C4 4
2 4 1 7 1 6 2 0 0 0 0 0 0 2.992590 1.234420 0.854348 1XA 0 0.76930 0.76930 AM17 C5 5
15 5 2 0 0 0 0 0 0 0 0 0 0 3.958420 1.846620 1.327250 1XA 0 -0.64830 -0.64830 AM17 O2 6
25 5 1 11 1 10 1 0 0 0 0 0 0 2.334270 1.625930 -0.261767 1XA 0 -0.82120 -0.82120 AM17 N2 7
3 2 1 22 1 21 1 20 1 0 0 0 0 -1.295860 -0.054088 2.022400 1XA 0 -0.57520 -0.57520 AM17 C3 8
43 3 1 0 0 0 0 0 0 0 0 0 0 1.021610 0.076547 2.996370 1XA 0 0.39900 0.39900 AM17 H2 9
43 7 1 0 0 0 0 0 0 0 0 0 0 1.481630 1.129790 -0.513885 1XA 0 0.46540 0.46540 AM17 H4 10
3 7 1 19 1 18 1 17 1 0 0 0 0 2.690680 2.871820 -0.914836 1XA 0 -0.26720 -0.26720 AM17 C1 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.138330 -0.178274 2.380130 1XA 0 0.22220 0.22220 AM17 H3 12
3 4 1 16 1 15 1 14 1 0 0 0 0 2.733740 -1.286120 0.584017 1XA 0 -0.49580 -0.49580 AM17 C13 13
41 13 1 0 0 0 0 0 0 0 0 0 0 3.782150 -1.311970 0.273675 1XA 0 0.18230 0.18230 AM17 H5 14
41 13 1 0 0 0 0 0 0 0 0 0 0 2.506920 -2.206780 1.129000 1XA 0 0.16910 0.16910 AM17 H6 15
41 13 1 0 0 0 0 0 0 0 0 0 0 2.100450 -1.235970 -0.300821 1XA 0 0.21410 0.21410 AM17 H7 16
41 11 1 0 0 0 0 0 0 0 0 0 0 2.145310 2.937630 -1.857040 1XA 0 0.16810 0.16810 AM17 H1 17
41 11 1 0 0 0 0 0 0 0 0 0 0 2.445450 3.738720 -0.292740 1XA 0 0.17210 0.17210 AM17 H8 18
41 11 1 0 0 0 0 0 0 0 0 0 0 3.763930 2.889790 -1.112840 1XA 0 0.19370 0.19370 AM17 H9 19
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.199600 0.339216 3.037480 1XA 0 0.17540 0.17540 AM17 H10 20
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.049210 0.518158 1.480160 1XA 0 0.21800 0.21800 AM17 H11 21
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.633920 -1.092690 2.080540 1XA 0 0.21160 0.21160 AM17 H12 22
22 AM17D ALANINE DIPEPTIDE, ALPHA'
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.61130 -0.61130 AM17 O1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.230990 1XA 0 0.75480 0.75480 AM17 C2 2
25 2 1 9 1 4 1 0 0 0 0 0 0 1.161890 0.000000 1.973430 1XA 0 -0.83030 -0.83030 AM17 N1 3
3 3 1 13 1 12 1 5 1 0 0 0 0 2.444510 -0.284138 1.324900 1XA 0 -0.02270 -0.02270 AM17 C4 4
2 4 1 7 1 6 2 0 0 0 0 0 0 3.504350 -0.563570 2.381740 1XA 0 0.74000 0.74000 AM17 C5 5
15 5 2 0 0 0 0 0 0 0 0 0 0 4.390710 -1.401680 2.213900 1XA 0 -0.62350 -0.62350 AM17 O2 6
25 5 1 11 1 10 1 0 0 0 0 0 0 3.406130 0.199605 3.516940 1XA 0 -0.79390 -0.79390 AM17 N2 7
3 2 1 22 1 21 1 20 1 0 0 0 0 -1.274080 -0.003896 2.050880 1XA 0 -0.58610 -0.58610 AM17 C3 8
43 3 1 0 0 0 0 0 0 0 0 0 0 1.075440 -0.318440 2.933620 1XA 0 0.39180 0.39180 AM17 H2 9
43 7 1 0 0 0 0 0 0 0 0 0 0 2.829360 1.031370 3.465620 1XA 0 0.39340 0.39340 AM17 H4 10
3 7 1 19 1 18 1 17 1 0 0 0 0 4.476160 0.163946 4.502240 1XA 0 -0.27840 -0.27840 AM17 C1 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.368400 -1.188630 0.710314 1XA 0 0.23090 0.23090 AM17 H3 12
3 4 1 16 1 15 1 14 1 0 0 0 0 2.901480 0.880602 0.443744 1XA 0 -0.49770 -0.49770 AM17 C13 13
41 13 1 0 0 0 0 0 0 0 0 0 0 3.880300 0.648948 0.014184 1XA 0 0.18650 0.18650 AM17 H5 14
41 13 1 0 0 0 0 0 0 0 0 0 0 2.181650 1.036370 -0.359321 1XA 0 0.23260 0.23260 AM17 H6 15
41 13 1 0 0 0 0 0 0 0 0 0 0 2.980570 1.796920 1.036150 1XA 0 0.15010 0.15010 AM17 H7 16
41 11 1 0 0 0 0 0 0 0 0 0 0 5.369180 0.696464 4.158500 1XA 0 0.17700 0.17700 AM17 H1 17
41 11 1 0 0 0 0 0 0 0 0 0 0 4.118800 0.612417 5.430370 1XA 0 0.16980 0.16980 AM17 H8 18
41 11 1 0 0 0 0 0 0 0 0 0 0 4.745510 -0.876600 4.680110 1XA 0 0.21340 0.21340 AM17 H9 19
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.169130 0.574794 2.972160 1XA 0 0.18160 0.18160 AM17 H10 20
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.077510 0.412715 1.443480 1XA 0 0.22000 0.22000 AM17 H11 21
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.538620 -1.032800 2.314810 1XA 0 0.20190 0.20190 AM17 H12 22
22 AM17E ALANINE DIPEPTIDE, BETA-2
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.60850 -0.60850 AM17 O1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.230050 1XA 0 0.75160 0.75160 AM17 C2 2
25 2 1 9 1 4 1 0 0 0 0 0 0 1.164390 0.000000 1.973330 1XA 0 -0.82950 -0.82950 AM17 N1 3
3 3 1 13 1 12 1 5 1 0 0 0 0 2.445950 0.311324 1.350820 1XA 0 -0.06650 -0.06650 AM17 C4 4
2 4 1 7 1 6 2 0 0 0 0 0 0 3.557320 -0.624096 1.835670 1XA 0 0.77620 0.77620 AM17 C5 5
15 5 2 0 0 0 0 0 0 0 0 0 0 4.745600 -0.299229 1.755170 1XA 0 -0.64530 -0.64530 AM17 O2 6
25 5 1 11 1 10 1 0 0 0 0 0 0 3.132370 -1.819050 2.327680 1XA 0 -0.79510 -0.79510 AM17 N2 7
3 2 1 22 1 21 1 20 1 0 0 0 0 -1.272950 -0.005091 2.050070 1XA 0 -0.58770 -0.58770 AM17 C3 8
43 3 1 0 0 0 0 0 0 0 0 0 0 1.078550 0.223724 2.960120 1XA 0 0.38480 0.38480 AM17 H2 9
43 7 1 0 0 0 0 0 0 0 0 0 0 2.143540 -2.021460 2.257380 1XA 0 0.40410 0.40410 AM17 H4 10
3 7 1 19 1 18 1 17 1 0 0 0 0 4.068980 -2.868670 2.680770 1XA 0 -0.28270 -0.28270 AM17 C1 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.299460 0.110633 0.283250 1XA 0 0.26570 0.26570 AM17 H3 12
3 4 1 16 1 15 1 14 1 0 0 0 0 2.839380 1.771480 1.538690 1XA 0 -0.47750 -0.47750 AM17 C13 13
41 13 1 0 0 0 0 0 0 0 0 0 0 3.806920 1.959330 1.071830 1XA 0 0.21340 0.21340 AM17 H5 14
41 13 1 0 0 0 0 0 0 0 0 0 0 2.082870 2.418800 1.087780 1XA 0 0.17420 0.17420 AM17 H6 15
41 13 1 0 0 0 0 0 0 0 0 0 0 2.926080 2.012090 2.603220 1XA 0 0.15400 0.15400 AM17 H7 16
41 11 1 0 0 0 0 0 0 0 0 0 0 3.719110 -3.396300 3.570850 1XA 0 0.16650 0.16650 AM17 H1 17
41 11 1 0 0 0 0 0 0 0 0 0 0 4.200410 -3.587410 1.865140 1XA 0 0.17200 0.17200 AM17 H8 18
41 11 1 0 0 0 0 0 0 0 0 0 0 5.028540 -2.396090 2.888360 1XA 0 0.22510 0.22510 AM17 H9 19
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.549000 1.023820 2.301360 1XA 0 0.20460 0.20460 AM17 H10 20
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.071730 -0.438381 1.448260 1XA 0 0.22120 0.22120 AM17 H11 21
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.162350 -0.570362 2.979200 1XA 0 0.17930 0.17930 AM17 H12 22
22 AM17F ALANINE DIPEPTIDE, ALPHA-L
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.60410 -0.60410 AM17 O1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.231180 1XA 0 0.73670 0.73670 AM17 C2 2
25 2 1 9 1 4 1 0 0 0 0 0 0 1.171310 0.000000 1.958840 1XA 0 -0.81950 -0.81950 AM17 N1 3
3 3 1 13 1 12 1 5 1 0 0 0 0 2.438990 -0.357742 1.315370 1XA 0 -0.04570 -0.04570 AM17 C4 4
2 4 1 7 1 6 2 0 0 0 0 0 0 2.809070 0.641222 0.209630 1XA 0 0.80010 0.80010 AM17 C5 5
15 5 2 0 0 0 0 0 0 0 0 0 0 3.490210 0.297006 -0.757294 1XA 0 -0.64240 -0.64240 AM17 O2 6
25 5 1 11 1 10 1 0 0 0 0 0 0 2.452830 1.933810 0.453642 1XA 0 -0.77850 -0.77850 AM17 N2 7
3 2 1 22 1 21 1 20 1 0 0 0 0 -1.269120 0.019171 2.056790 1XA 0 -0.58780 -0.58780 AM17 C3 8
43 3 1 0 0 0 0 0 0 0 0 0 0 1.092270 -0.208996 2.948180 1XA 0 0.38610 0.38610 AM17 H2 9
43 7 1 0 0 0 0 0 0 0 0 0 0 1.718600 2.073560 1.135400 1XA 0 0.39450 0.39450 AM17 H4 10
3 7 1 19 1 18 1 17 1 0 0 0 0 2.627390 2.931830 -0.587499 1XA 0 -0.28190 -0.28190 AM17 C1 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.207080 -0.239684 2.091050 1XA 0 0.20800 0.20800 AM17 H3 12
3 4 1 16 1 15 1 14 1 0 0 0 0 2.462890 -1.788730 0.793116 1XA 0 -0.48400 -0.48400 AM17 C13 13
41 13 1 0 0 0 0 0 0 0 0 0 0 3.434320 -2.000180 0.344593 1XA 0 0.20340 0.20340 AM17 H5 14
41 13 1 0 0 0 0 0 0 0 0 0 0 2.282510 -2.489810 1.613540 1XA 0 0.14430 0.14430 AM17 H6 15
41 13 1 0 0 0 0 0 0 0 0 0 0 1.695420 -1.915950 0.028784 1XA 0 0.21190 0.21190 AM17 H7 16
41 11 1 0 0 0 0 0 0 0 0 0 0 1.874150 2.832820 -1.376630 1XA 0 0.18030 0.18030 AM17 H1 17
41 11 1 0 0 0 0 0 0 0 0 0 0 2.560340 3.925830 -0.141765 1XA 0 0.16190 0.16190 AM17 H8 18
41 11 1 0 0 0 0 0 0 0 0 0 0 3.613320 2.797790 -1.031350 1XA 0 0.20880 0.20880 AM17 H9 19
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.159910 0.619807 2.963850 1XA 0 0.18150 0.18150 AM17 H10 20
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.075500 0.421481 1.443720 1XA 0 0.22210 0.22210 AM17 H11 21
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.531850 -1.002570 2.348690 1XA 0 0.20420 0.20420 AM17 H12 22
18 AR23A ETHYLBENZENE, C-C-C-C SKEW
2 7 1 6 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.04400 0.04400 AR23 C1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.399400 1XA 0 -0.22430 -0.22430 AR23 C2 2
2 2 1 9 1 4 2 0 0 0 0 0 0 1.196090 0.000000 2.115820 1XA 0 -0.19310 -0.19310 AR23 C3 3
2 3 2 10 1 5 1 0 0 0 0 0 0 2.415810 0.008837 1.439050 1XA 0 -0.21030 -0.21030 AR23 C4 4
2 4 1 11 1 6 2 0 0 0 0 0 0 2.430080 0.011201 0.044208 1XA 0 -0.19310 -0.19310 AR23 C5 5
2 1 1 5 2 12 1 0 0 0 0 0 0 1.230500 0.011496 -0.666355 1XA 0 -0.22440 -0.22440 AR23 C6 6
3 1 1 15 1 14 1 13 1 0 0 0 0 -1.292440 0.061925 -0.769588 1XA 0 -0.34240 -0.34240 AR23 C7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.949318 -0.012556 1.933040 1XA 0 0.19490 0.19490 AR23 H1 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.176170 -0.006915 3.203000 1XA 0 0.19930 0.19930 AR23 H2 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.349700 0.006019 1.995340 1XA 0 0.19800 0.19800 AR23 H3 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.376590 0.013108 -0.491073 1XA 0 0.19930 0.19930 AR23 H4 11
41 6 1 0 0 0 0 0 0 0 0 0 0 1.247770 0.008431 -1.755300 1XA 0 0.19490 0.19490 AR23 H5 12
41 7 1 0 0 0 0 0 0 0 0 0 0 -2.074320 -0.470746 -0.216178 1XA 0 0.16930 0.16930 AR23 H6 13
3 7 1 18 1 17 1 16 1 0 0 0 0 -1.733300 1.505470 -1.021200 1XA 0 -0.46890 -0.46890 AR23 C8 14
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.174310 -0.459122 -1.726620 1XA 0 0.16930 0.16930 AR23 H8 15
41 14 1 0 0 0 0 0 0 0 0 0 0 -0.972073 2.044110 -1.592130 1XA 0 0.16430 0.16430 AR23 H7 16
41 14 1 0 0 0 0 0 0 0 0 0 0 -2.672830 1.542330 -1.580680 1XA 0 0.15890 0.15890 AR23 H9 17
41 14 1 0 0 0 0 0 0 0 0 0 0 -1.876510 2.032530 -0.073977 1XA 0 0.16430 0.16430 AR23 H10 18
18 AR23T ETHYLBENZENE, C-C-C-C =0 DEG
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.03990 0.03990 AR23 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.401780 1XA 0 -0.22440 -0.22440 AR23 C2 2
2 2 1 4 2 9 1 0 0 0 0 0 0 1.189750 0.000000 2.124660 1XA 0 -0.19340 -0.19340 AR23 C3 3
2 3 2 5 1 10 1 0 0 0 0 0 0 2.413890 0.000917 1.453510 1XA 0 -0.21040 -0.21040 AR23 C4 4
2 4 1 6 2 11 1 0 0 0 0 0 0 2.429690 0.000962 0.060882 1XA 0 -0.19370 -0.19370 AR23 C5 5
2 1 1 5 2 12 1 0 0 0 0 0 0 1.232710 0.000410 -0.659093 1XA 0 -0.23440 -0.23440 AR23 C6 6
3 1 1 13 1 14 1 15 1 0 0 0 0 -1.326090 -0.000417 -0.729444 1XA 0 -0.32150 -0.32150 AR23 C7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.951405 -0.000094 1.932350 1XA 0 0.19340 0.19340 AR23 H1 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.162790 -0.000439 3.211730 1XA 0 0.19890 0.19890 AR23 H2 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.346030 0.001455 2.012670 1XA 0 0.19760 0.19760 AR23 H3 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.377410 0.001489 -0.472480 1XA 0 0.19810 0.19810 AR23 H4 11
41 6 1 0 0 0 0 0 0 0 0 0 0 1.272190 0.000470 -1.744440 1XA 0 0.20230 0.20230 AR23 H5 12
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.902670 0.873768 -0.401507 1XA 0 0.17330 0.17330 AR23 H6 13
3 7 1 16 1 17 1 18 1 0 0 0 0 -1.246250 -0.000392 -2.250970 1XA 0 -0.49680 -0.49680 AR23 C8 14
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.902620 -0.874461 -0.401169 1XA 0 0.17340 0.17340 AR23 H8 15
41 14 1 0 0 0 0 0 0 0 0 0 0 -0.723709 -0.885572 -2.622980 1XA 0 0.16480 0.16480 AR23 H7 16
41 14 1 0 0 0 0 0 0 0 0 0 0 -2.251290 -0.000953 -2.681620 1XA 0 0.16800 0.16800 AR23 H9 17
41 14 1 0 0 0 0 0 0 0 0 0 0 -0.724530 0.885193 -2.623120 1XA 0 0.16480 0.16480 AR23 H10 18
5 CA01A CIS-METHANOIC ACID
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.52720 -0.52720 METI O1 1
2 1 2 3 1 4 1 0 0 0 0 0 0 0.000000 0.000000 1.212380 1XA 0 0.54230 0.54230 METI C2 2
16 2 1 5 1 0 0 0 0 0 0 0 0 1.104760 0.000000 1.989070 1XA 0 -0.67440 -0.67440 METI O3 3
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.892875 -0.000010 1.848120 1XA 0 0.19180 0.19180 METI H4 4
42 3 1 0 0 0 0 0 0 0 0 0 0 1.868220 0.000009 1.374620 1XA 0 0.46750 0.46750 METI H5 5
5 CA01B TRANS-METHANOIC ACID
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49500 -0.49500 METI O1 1
2 1 2 3 1 4 1 0 0 0 0 0 0 0.000000 0.000000 1.206100 1XA 0 0.54150 0.54150 METI C2 2
16 2 1 5 1 0 0 0 0 0 0 0 0 1.143790 0.000000 1.934730 1XA 0 -0.66400 -0.66400 METI O3 3
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.917039 -0.000105 1.820550 1XA 0 0.15590 0.15590 METI H4 4
42 3 1 0 0 0 0 0 0 0 0 0 0 0.918086 0.000960 2.882480 1XA 0 0.46160 0.46160 METI H5 5
8 CA02A CIS-ETHANOIC ACID
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.56810 -0.56810 ETHI C1 1
2 1 1 3 1 4 2 0 0 0 0 0 0 0.000000 0.000000 1.500260 1XA 0 0.74420 0.74420 ETHI C2 2
16 2 1 8 1 0 0 0 0 0 0 0 0 1.270790 0.000000 1.987700 1XA 0 -0.70240 -0.70240 ETHI O3 3
15 2 2 0 0 0 0 0 0 0 0 0 0 -0.979196 0.000734 2.222600 1XA 0 -0.56880 -0.56880 ETHI O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.518540 0.887772 -0.368588 1XA 0 0.20800 0.20800 ETHI H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.538324 -0.875450 -0.369428 1XA 0 0.20780 0.20780 ETHI H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.027120 -0.010789 -0.359783 1XA 0 0.21230 0.21230 ETHI H7 7
42 3 1 0 0 0 0 0 0 0 0 0 0 1.176250 0.001057 2.962140 1XA 0 0.46690 0.46690 ETHI H8 8
8 CA02B TRANS-ETHANOIC ACID
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.62340 -0.62340 ETHI C1 1
2 1 1 3 1 4 2 0 0 0 0 0 0 0.000000 0.000000 1.511240 1XA 0 0.77410 0.77410 ETHI C2 2
16 2 1 8 1 0 0 0 0 0 0 0 0 1.237650 0.000000 2.091120 1XA 0 -0.70240 -0.70240 ETHI O3 3
15 2 2 0 0 0 0 0 0 0 0 0 0 -0.992225 0.000359 2.204530 1XA 0 -0.53660 -0.53660 ETHI O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.514697 0.886113 -0.382750 1XA 0 0.19840 0.19840 ETHI H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.515439 -0.885643 -0.382829 1XA 0 0.19830 0.19830 ETHI H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.028830 -0.000410 -0.354368 1XA 0 0.23090 0.23090 ETHI H7 7
42 3 1 0 0 0 0 0 0 0 0 0 0 1.924580 -0.000214 1.401420 1XA 0 0.46070 0.46070 ETHI H8 8
11 CA03A PROPANOIC ACID, C-C-C=O CIS
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47830 -0.47830 PRPI C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.520050 1XA 0 -0.41280 -0.41280 PRPI C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.391440 0.000000 2.092550 1XA 0 0.76970 0.76970 PRPI C3 3
16 3 1 11 1 0 0 0 0 0 0 0 0 1.364450 -0.001238 3.453160 1XA 0 -0.71410 -0.71410 PRPI O4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.430440 0.001253 1.457220 1XA 0 -0.57560 -0.57560 PRPI O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.514116 0.881108 -0.387516 1XA 0 0.18280 0.18280 PRPI H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.514872 -0.880716 -0.387546 1XA 0 0.18270 0.18270 PRPI H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.024240 -0.000548 -0.379939 1XA 0 0.16630 0.16630 PRPI H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.523807 -0.872877 1.924340 1XA 0 0.20640 0.20640 PRPI H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.523172 0.873423 1.924140 1XA 0 0.20640 0.20640 PRPI H10 10
42 4 1 0 0 0 0 0 0 0 0 0 0 2.302870 -0.000973 3.733100 1XA 0 0.46640 0.46640 PRPI H11 11
11 CA03B PROPANOIC ACID, C-C-C=O SKEW
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49950 -0.49950 PRPI C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.529400 1XA 0 -0.39850 -0.39850 PRPI C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.392730 0.000000 2.095280 1XA 0 0.75860 0.75860 PRPI C3 3
16 3 1 11 1 0 0 0 0 0 0 0 0 2.085440 -1.104770 1.700700 1XA 0 -0.70890 -0.70890 PRPI O4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 1.883470 0.856559 2.808510 1XA 0 -0.57480 -0.57480 PRPI O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.530343 0.873776 -0.386954 1XA 0 0.17680 0.17680 PRPI H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.485149 -0.897032 -0.387093 1XA 0 0.19280 0.19280 PRPI H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.024500 0.031857 -0.377803 1XA 0 0.17760 0.17760 PRPI H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.517077 -0.890154 1.902370 1XA 0 0.20050 0.20050 PRPI H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.506123 0.881219 1.927560 1XA 0 0.20870 0.20870 PRPI H10 10
42 4 1 0 0 0 0 0 0 0 0 0 0 2.973140 -1.012700 2.103980 1XA 0 0.46680 0.46680 PRPI H11 11
7 CA04A GLYOXYLIC ACID, O=C-C=O TRANS, O=C-O-H CIS
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.42580 -0.42580 CA04 O1 1
2 1 2 7 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.217990 1XA 0 0.24700 0.24700 CA04 C2 2
2 2 1 5 1 4 2 0 0 0 0 0 0 1.267170 0.000000 2.058800 1XA 0 0.70390 0.70390 CA04 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 1.229010 -0.005706 3.276890 1XA 0 -0.54310 -0.54310 CA04 O4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 2.382840 0.006698 1.310640 1XA 0 -0.67560 -0.67560 CA04 O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 3.132790 0.004048 1.941570 1XA 0 0.47770 0.47770 CA04 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.918245 -0.000894 1.829700 1XA 0 0.21590 0.21590 CA04 H7 7
7 CA04B GLYOXYLIC ACID, O=C-C=O TRANS, O=C-O-H TRANS
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47800 -0.47800 CA04 O1 1
2 1 2 3 1 7 1 0 0 0 0 0 0 0.000000 0.000000 1.225230 1XA 0 0.23270 0.23270 CA04 C2 2
2 2 1 4 2 5 1 0 0 0 0 0 0 1.310720 0.000000 2.001250 1XA 0 0.73250 0.73250 CA04 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 1.338440 0.000588 3.215170 1XA 0 -0.52010 -0.52010 CA04 O4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 2.393170 -0.000685 1.209100 1XA 0 -0.70450 -0.70450 CA04 O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 2.064240 -0.000925 0.282301 1XA 0 0.50040 0.50040 CA04 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.916446 -0.000646 1.833460 1XA 0 0.23710 0.23710 CA04 H7 7
9 CA05A GLYCOLIC ACID, O=C-C-O CIS
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.58700 -0.58700 CA05 O1 1
2 1 2 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.219710 1XA 0 0.72130 0.72130 CA05 C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.116740 0.000000 1.975760 1XA 0 -0.69870 -0.69870 CA05 O3 3
42 3 1 0 0 0 0 0 0 0 0 0 0 1.872260 0.002261 1.352150 1XA 0 0.47710 0.47710 CA05 H4 4
3 2 1 8 1 7 1 6 1 0 0 0 0 -1.257090 0.019058 2.054740 1XA 0 -0.03820 -0.03820 CA05 C5 5
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.255810 0.943792 2.647670 1XA 0 0.19700 0.19700 CA05 H6 6
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.224880 -0.819838 2.759080 1XA 0 0.20270 0.20270 CA05 H7 7
16 5 1 9 1 0 0 0 0 0 0 0 0 -2.401040 -0.069005 1.238500 1XA 0 -0.74940 -0.74940 CA05 O8 8
42 8 1 0 0 0 0 0 0 0 0 0 0 -2.080980 0.006865 0.319301 1XA 0 0.47510 0.47510 CA05 H9 9
9 CA05B GLYCOLIC ACID, O=C-C-O SKEW
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.56180 -0.56180 CA05 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.215000 1XA 0 0.74210 0.74210 CA05 C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.134680 0.000000 1.965720 1XA 0 -0.72520 -0.72520 CA05 O3 3
42 3 1 0 0 0 0 0 0 0 0 0 0 1.879930 -0.018608 1.330510 1XA 0 0.47630 0.47630 CA05 H4 4
3 2 1 6 1 7 1 8 1 0 0 0 0 -1.229070 0.080024 2.094920 1XA 0 -0.07800 -0.07800 CA05 C5 5
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.039590 -0.445773 1.589650 1XA 0 0.22220 0.22220 CA05 H6 6
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.508940 1.143000 2.158900 1XA 0 0.19030 0.19030 CA05 H7 7
16 5 1 9 1 0 0 0 0 0 0 0 0 -1.065000 -0.509687 3.368010 1XA 0 -0.72760 -0.72760 CA05 O8 8
42 8 1 0 0 0 0 0 0 0 0 0 0 -0.241721 -0.154320 3.744390 1XA 0 0.46180 0.46180 CA05 H9 9
9 CA07A PROPENOIC ACID, C=C-C=O TRANS
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.58540 -0.58540 PPEN O1 1
2 1 2 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.220350 1XA 0 0.78190 0.78190 PPEN C2 2
2 2 1 9 1 4 2 0 0 0 0 0 0 1.221290 0.000000 2.049560 1XA 0 -0.26130 -0.26130 PPEN C3 3
2 3 2 8 1 7 1 0 0 0 0 0 0 1.211040 0.000080 3.387730 1XA 0 -0.34330 -0.34330 PPEN C4 4
16 2 1 6 1 0 0 0 0 0 0 0 0 -1.146480 -0.000016 1.953200 1XA 0 -0.72670 -0.72670 PPEN O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.869740 -0.000033 1.293880 1XA 0 0.46990 0.46990 PPEN H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 0.282513 0.000076 3.946530 1XA 0 0.22950 0.22950 PPEN H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 2.136800 0.000140 3.952970 1XA 0 0.20490 0.20490 PPEN H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.145590 0.000040 1.481490 1XA 0 0.23050 0.23050 PPEN H9 9
9 CA07B PROPENOIC ACID, C=C-C=O CIS
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.59340 -0.59340 PPEN O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.219270 1XA 0 0.77640 0.77640 PPEN C2 2
2 2 1 4 2 9 1 0 0 0 0 0 0 1.193730 0.000000 2.093050 1XA 0 -0.26450 -0.26450 PPEN C3 3
2 3 2 7 1 8 1 0 0 0 0 0 0 2.417520 -0.000205 1.554020 1XA 0 -0.33400 -0.33400 PPEN C4 4
16 2 1 6 1 0 0 0 0 0 0 0 0 -1.142060 0.000175 1.956810 1XA 0 -0.71990 -0.71990 PPEN O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.874340 -0.000320 1.306720 1XA 0 0.46830 0.46830 PPEN H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 2.540250 -0.000389 0.475936 1XA 0 0.23400 0.23400 PPEN H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 3.310210 -0.000186 2.169230 1XA 0 0.20400 0.20400 PPEN H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.027090 0.000204 3.164960 1XA 0 0.22900 0.22900 PPEN H9 9
8 CA08A OXALIC ACID, HOC=O TRANS, TRANS
16 2 1 7 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.69040 -0.69040 CA08 O1 1
2 1 1 3 1 6 2 0 0 0 0 0 0 0.000000 0.000000 1.330110 1XA 0 0.73520 0.73520 CA08 C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.408530 0.000000 1.937890 1XA 0 0.73520 0.73520 CA08 C3 3
16 3 1 8 1 0 0 0 0 0 0 0 0 1.408520 -0.000168 3.268000 1XA 0 -0.69040 -0.69040 CA08 O4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.401990 0.000200 1.231780 1XA 0 -0.55580 -0.55580 CA08 O5 5
15 2 2 0 0 0 0 0 0 0 0 0 0 -0.993468 -0.000091 2.036220 1XA 0 -0.55580 -0.55580 CA08 O6 6
42 1 1 0 0 0 0 0 0 0 0 0 0 0.944749 0.000245 -0.278284 1XA 0 0.51090 0.51090 CA08 H7 7
42 4 1 0 0 0 0 0 0 0 0 0 0 0.463774 -0.000273 3.546280 1XA 0 0.51090 0.51090 CA08 H8 8
8 CA08B OXALIC ACID, HOC=O CIS, CIS
16 2 1 7 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.67620 -0.67620 CA08 O1 1
2 1 1 3 1 6 2 0 0 0 0 0 0 0.000000 0.000000 1.344650 1XA 0 0.72020 0.72020 CA08 C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.436060 0.000000 1.864860 1XA 0 0.72020 0.72020 CA08 C3 3
16 3 1 8 1 0 0 0 0 0 0 0 0 1.436060 0.002998 3.209500 1XA 0 -0.67620 -0.67620 CA08 O4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.424790 -0.002284 1.159520 1XA 0 -0.52390 -0.52390 CA08 O5 5
15 2 2 0 0 0 0 0 0 0 0 0 0 -0.988737 -0.000022 2.049980 1XA 0 -0.52390 -0.52390 CA08 O6 6
42 1 1 0 0 0 0 0 0 0 0 0 0 -0.943355 -0.000170 -0.265934 1XA 0 0.48000 0.48000 CA08 H7 7
42 4 1 0 0 0 0 0 0 0 0 0 0 2.379420 0.002357 3.475440 1XA 0 0.48000 0.48000 CA08 H8 8
8 CA08C OXALIC ACID, HOC=O CIS, TRANS
16 7 1 2 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.70670 -0.70670 CA08 O1 1
2 1 1 6 2 3 1 0 0 0 0 0 0 0.000000 0.000000 1.342570 1XA 0 0.75680 0.75680 CA08 C2 2
2 2 1 5 2 4 1 0 0 0 0 0 0 1.429690 0.000000 1.897410 1XA 0 0.69900 0.69900 CA08 C3 3
16 3 1 8 1 0 0 0 0 0 0 0 0 1.463090 -0.000243 3.229650 1XA 0 -0.66020 -0.66020 CA08 O4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.404950 -0.000109 1.158530 1XA 0 -0.57660 -0.57660 CA08 O5 5
15 2 2 0 0 0 0 0 0 0 0 0 0 -0.994711 0.000015 2.031050 1XA 0 -0.50270 -0.50270 CA08 O6 6
42 1 1 0 0 0 0 0 0 0 0 0 0 0.937977 0.000113 -0.291437 1XA 0 0.50480 0.50480 CA08 H7 7
42 4 1 0 0 0 0 0 0 0 0 0 0 2.409560 -0.000244 3.486700 1XA 0 0.48560 0.48560 CA08 H8 8
10 CA09A PYRUVIC ACID, H-O-C=0 TRANS
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.56150 -0.56150 CA09 C1 1
2 1 1 3 1 5 2 0 0 0 0 0 0 0.000000 0.000000 1.492430 1XA 0 0.43390 0.43390 CA09 C2 2
2 2 1 4 1 6 2 0 0 0 0 0 0 1.369020 0.000000 2.190500 1XA 0 0.74770 0.74770 CA09 C3 3
16 3 1 10 1 0 0 0 0 0 0 0 0 1.268860 0.000516 3.527540 1XA 0 -0.71080 -0.71080 CA09 O4 4
15 2 2 0 0 0 0 0 0 0 0 0 0 -1.006120 0.000042 2.201180 1XA 0 -0.54190 -0.54190 CA09 O5 5
15 3 2 0 0 0 0 0 0 0 0 0 0 2.419500 -0.000590 1.579340 1XA 0 -0.53270 -0.53270 CA09 O6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.539775 -0.876870 -0.367512 1XA 0 0.22160 0.22160 CA09 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.025560 0.000623 -0.367633 1XA 0 0.21840 0.21840 CA09 H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.540343 0.876623 -0.367562 1XA 0 0.22160 0.22160 CA09 H9 9
42 4 1 0 0 0 0 0 0 0 0 0 0 0.303974 0.001426 3.725250 1XA 0 0.50370 0.50370 CA09 H10 10
10 CA09B PYRUVIC ACID, H-O-C=O CIS
3 9 1 8 1 7 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.56050 -0.56050 CA09 C1 1
2 1 1 5 2 3 1 0 0 0 0 0 0 0.000000 0.000000 1.500520 1XA 0 0.44740 0.44740 CA09 C2 2
2 2 1 6 2 4 1 0 0 0 0 0 0 1.391630 0.000000 2.143620 1XA 0 0.71570 0.71570 CA09 C3 3
16 3 1 10 1 0 0 0 0 0 0 0 0 1.330810 -0.000552 3.486630 1XA 0 -0.67730 -0.67730 CA09 O4 4
15 2 2 0 0 0 0 0 0 0 0 0 0 -1.003940 -0.000116 2.198550 1XA 0 -0.48230 -0.48230 CA09 O5 5
15 3 2 0 0 0 0 0 0 0 0 0 0 2.424440 0.000368 1.494040 1XA 0 -0.55350 -0.55350 CA09 O6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.533001 0.877634 -0.375260 1XA 0 0.21080 0.21080 CA09 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.532980 -0.877573 -0.375406 1XA 0 0.21080 0.21080 CA09 H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.029540 -0.000091 -0.356835 1XA 0 0.21400 0.21400 CA09 H9 9
42 4 1 0 0 0 0 0 0 0 0 0 0 2.261280 -0.000781 3.794920 1XA 0 0.47490 0.47490 CA09 H10 10
8 CE01A CIS-METHYL FORMATE
2 2 1 4 2 5 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.55630 0.55630 MEFR C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.345150 1XA 0 -0.58580 -0.58580 MEFR O2 2
3 2 1 6 1 7 1 8 1 0 0 0 0 1.317960 0.000000 1.931230 1XA 0 -0.19100 -0.19100 MEFR C3 3
15 1 2 0 0 0 0 0 0 0 0 0 0 0.985744 0.000589 -0.709432 1XA 0 -0.53920 -0.53920 MEFR O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.036950 -0.000488 -0.359529 1XA 0 0.19190 0.19190 MEFR H5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.868240 -0.890084 1.624460 1XA 0 0.18970 0.18970 MEFR H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.869240 0.888702 1.622290 1XA 0 0.18980 0.18980 MEFR H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.151020 0.001380 3.005580 1XA 0 0.18830 0.18830 MEFR H8 8
8 CE01B TRANS-METHYL FORMATE
2 2 1 4 2 5 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.57140 0.57140 MEFR C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.352640 1XA 0 -0.57190 -0.57190 MEFR O2 2
3 2 1 6 1 7 1 8 1 0 0 0 0 1.273140 0.000000 2.011170 1XA 0 -0.18480 -0.18480 MEFR C3 3
15 1 2 0 0 0 0 0 0 0 0 0 0 -1.015830 -0.005396 -0.652738 1XA 0 -0.51300 -0.51300 MEFR O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 1.015340 0.006425 -0.435839 1XA 0 0.15010 0.15010 MEFR H5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.348720 -0.906827 2.611960 1XA 0 0.19240 0.19240 MEFR H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 2.095880 0.030965 1.290690 1XA 0 0.16210 0.16210 MEFR H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.321110 0.877313 2.656520 1XA 0 0.19360 0.19360 MEFR H8 8
8 CE01J TRANS-METHYL FORMATE, H8-C3-O2-C1 = 180
2 2 1 4 2 5 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.57620 0.57620 MEFR C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.352150 1XA 0 -0.57020 -0.57020 MEFR O2 2
3 2 1 6 1 7 1 8 1 0 0 0 0 1.300210 0.000000 1.963700 1XA 0 -0.20560 -0.20560 MEFR C3 3
15 1 2 0 0 0 0 0 0 0 0 0 0 -1.016780 -0.000035 -0.652680 1XA 0 -0.51320 -0.51320 MEFR O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 1.014480 0.000039 -0.438413 1XA 0 0.14990 0.14990 MEFR H5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.863520 -0.895306 1.689180 1XA 0 0.17620 0.17620 MEFR H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.863450 0.895424 1.689310 1XA 0 0.17620 0.17620 MEFR H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.116090 0.000000 3.035640 1XA 0 0.21050 0.21050 MEFR H8 8
8 CE01K TRANS-METHYL FORMATE H8-C3-O2-C1 = 150
2 2 1 4 2 5 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.57340 0.57340 MEFR C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.352120 1XA 0 -0.57080 -0.57080 MEFR O2 2
3 2 1 6 1 7 1 8 1 0 0 0 0 1.285010 0.000000 1.990290 1XA 0 -0.19340 -0.19340 MEFR C3 3
15 1 2 0 0 0 0 0 0 0 0 0 0 -1.014270 -0.065914 -0.652711 1XA 0 -0.51290 -0.51290 MEFR O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 1.012120 0.077654 -0.436650 1XA 0 0.14920 0.14920 MEFR H5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.610870 -1.026100 2.174920 1XA 0 0.18410 0.18410 MEFR H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 2.031020 0.521716 1.384350 1XA 0 0.16640 0.16640 MEFR H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.157530 0.522110 2.936680 1XA 0 0.20400 0.20400 MEFR H8 8
8 CE01L TRANS-METHYL FORMATE H8-C3-O2-C1 = 120
2 2 1 4 2 5 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.57140 0.57140 MEFR C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.352520 1XA 0 -0.57170 -0.57170 MEFR O2 2
3 2 1 6 1 7 1 8 1 0 0 0 0 1.273230 0.000000 2.010840 1XA 0 -0.18480 -0.18480 MEFR C3 3
15 1 2 0 0 0 0 0 0 0 0 0 0 -1.015800 0.001106 -0.652873 1XA 0 -0.51 |
