|
|
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 -0.51310 -0.51310 MEFR O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 1.015440 -0.001345 -0.435806 1XA 0 0.15010 0.15010 MEFR H5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.330980 -0.887905 2.640970 1XA 0 0.19320 0.19320 MEFR H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 2.095990 -0.009213 1.289740 1XA 0 0.16210 0.16210 MEFR H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.339090 0.896690 2.627710 1XA 0 0.19280 0.19280 MEFR H8 8
11 CE02A TRANS-METHYL ACETATE
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.61630 -0.61630 MEPR C1 1
2 1 1 3 1 5 2 0 0 0 0 0 0 0.000000 0.000000 1.510230 1XA 0 0.78870 0.78870 MEPR C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.206270 0.000000 2.148460 1XA 0 -0.60560 -0.60560 MEPR O3 3
3 3 1 9 1 10 1 11 1 0 0 0 0 2.420240 -0.000208 1.390750 1XA 0 -0.18730 -0.18730 MEPR C4 4
15 2 2 0 0 0 0 0 0 0 0 0 0 -1.011480 0.000061 2.181250 1XA 0 -0.54800 -0.54800 MEPR O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.507062 -0.882474 -0.397950 1XA 0 0.19790 0.19790 MEPR H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.037410 -0.001677 -0.329115 1XA 0 0.22970 0.22970 MEPR H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.504050 0.884282 -0.397789 1XA 0 0.19800 0.19800 MEPR H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.216000 0.003779 2.133610 1XA 0 0.20700 0.20700 MEPR H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.510860 -0.896466 0.771998 1XA 0 0.16800 0.16800 MEPR H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.507720 0.892001 0.765783 1XA 0 0.16790 0.16790 MEPR H11 11
11 CE02B CIS-METHYL ACETATE
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.56230 -0.56230 MEPR C1 1
2 1 1 3 1 5 2 0 0 0 0 0 0 0.000000 0.000000 1.502780 1XA 0 0.77290 0.77290 MEPR C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.270360 0.000000 1.977950 1XA 0 -0.61570 -0.61570 MEPR O3 3
3 3 1 9 1 10 1 11 1 0 0 0 0 1.358650 0.004065 3.414650 1XA 0 -0.18340 -0.18340 MEPR C4 4
15 2 2 0 0 0 0 0 0 0 0 0 0 -0.985069 0.001998 2.219630 1XA 0 -0.58090 -0.58090 MEPR O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.505728 0.894717 -0.369872 1XA 0 0.20390 0.20390 MEPR H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.027660 -0.022993 -0.359053 1XA 0 0.20800 0.20800 MEPR H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.548121 -0.868288 -0.371832 1XA 0 0.20370 0.20370 MEPR H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 0.877026 0.893090 3.823920 1XA 0 0.18550 0.18550 MEPR H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 0.879766 -0.884248 3.828640 1XA 0 0.18550 0.18550 MEPR H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.424290 0.006261 3.633820 1XA 0 0.18290 0.18290 MEPR H11 11
9 CE05A VINYL FORMATE, C=C-O-C TRANS
2 7 1 6 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.45030 -0.45030 CE05 C1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.329720 1XA 0 0.15550 0.15550 CE05 C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.219460 0.000000 2.006500 1XA 0 -0.59210 -0.59210 CE05 O3 3
2 3 1 9 1 5 2 0 0 0 0 0 0 1.171630 -0.000006 3.364660 1XA 0 0.55990 0.55990 CE05 C4 4
15 4 2 0 0 0 0 0 0 0 0 0 0 0.173048 -0.000012 4.049910 1XA 0 -0.52610 -0.52610 CE05 O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.941024 0.000001 -0.533788 1XA 0 0.19520 0.19520 CE05 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.921683 0.000000 -0.568500 1XA 0 0.20220 0.20220 CE05 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.877219 0.000000 1.964560 1XA 0 0.25300 0.25300 CE05 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.200630 -0.000004 3.743370 1XA 0 0.20280 0.20280 CE05 H9 9
9 CE05B VINYL FORMATE, C=C-O-C CIS
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.43530 -0.43530 CE05 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.334200 1XA 0 0.14670 0.14670 CE05 C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.077750 0.000000 2.219430 1XA 0 -0.60400 -0.60400 CE05 O3 3
2 3 1 5 2 9 1 0 0 0 0 0 0 2.368540 0.000804 1.799540 1XA 0 0.56680 0.56680 CE05 C4 4
15 4 2 0 0 0 0 0 0 0 0 0 0 2.777560 0.001311 0.659868 1XA 0 -0.51850 -0.51850 CE05 O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.966638 0.000339 -0.489151 1XA 0 0.18720 0.18720 CE05 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.890923 -0.000519 -0.605398 1XA 0 0.25030 0.25030 CE05 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.909854 0.000506 1.922430 1XA 0 0.21050 0.21050 CE05 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.004380 0.000900 2.693790 1XA 0 0.19630 0.19630 CE05 H9 9
11 CE06A CIS-ETHYL FORMATE, C-O-C-C ANTI
2 5 1 4 2 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.55950 0.55950 CE06 C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.344650 1XA 0 -0.60000 -0.60000 CE06 O2 2
3 2 1 8 1 7 1 6 1 0 0 0 0 1.318820 0.000000 1.947250 1XA 0 -0.01160 -0.01160 CE06 C3 3
15 1 2 0 0 0 0 0 0 0 0 0 0 0.984035 -0.000428 -0.712759 1XA 0 -0.54140 -0.54140 CE06 O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.037330 0.000476 -0.360285 1XA 0 0.19020 0.19020 CE06 H5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.861640 -0.883774 1.602400 1XA 0 0.18630 0.18630 CE06 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.862270 0.883061 1.601720 1XA 0 0.18630 0.18630 CE06 H7 7
3 3 1 11 1 10 1 9 1 0 0 0 0 1.112680 0.000974 3.442410 1XA 0 -0.49710 -0.49710 CE06 C2 8
41 8 1 0 0 0 0 0 0 0 0 0 0 2.080410 0.000629 3.950900 1XA 0 0.16940 0.16940 CE06 H1 9
41 8 1 0 0 0 0 0 0 0 0 0 0 0.557391 0.887921 3.753050 1XA 0 0.17930 0.17930 CE06 H2 10
41 8 1 0 0 0 0 0 0 0 0 0 0 0.556218 -0.885125 3.753590 1XA 0 0.17930 0.17930 CE06 H3 11
11 CE06B CIS-ETHYL FORMATE, C-O-C-C GAUCHE
2 5 1 4 2 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.56020 0.56020 CE06 C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.345410 1XA 0 -0.60000 -0.60000 CE06 O2 2
3 2 1 8 1 7 1 6 1 0 0 0 0 1.314010 0.000000 1.962560 1XA 0 -0.02220 -0.02220 CE06 C3 3
15 1 2 0 0 0 0 0 0 0 0 0 0 0.978933 0.004090 -0.720204 1XA 0 -0.54430 -0.54430 CE06 O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.038610 0.000853 -0.356072 1XA 0 0.18980 0.18980 CE06 H5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.965220 0.674500 1.403470 1XA 0 0.19980 0.19980 CE06 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.136620 0.407263 2.958410 1XA 0 0.18480 0.18480 CE06 H7 7
3 3 1 11 1 10 1 9 1 0 0 0 0 1.881190 -1.401870 2.019440 1XA 0 -0.50810 -0.50810 CE06 C2 8
41 8 1 0 0 0 0 0 0 0 0 0 0 2.830160 -1.397920 2.563220 1XA 0 0.16720 0.16720 CE06 H1 9
41 8 1 0 0 0 0 0 0 0 0 0 0 1.189100 -2.070910 2.534840 1XA 0 0.17440 0.17440 CE06 H2 10
41 8 1 0 0 0 0 0 0 0 0 0 0 2.062020 -1.778920 1.012090 1XA 0 0.19840 0.19840 CE06 H3 11
14 CE07A ISOPROPYL FORMATE, C-C-O-C = G, A
2 2 1 4 2 5 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.56300 0.56300 CE08 C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.344810 1XA 0 -0.61280 -0.61280 CE08 O2 2
3 2 1 6 1 7 1 8 1 0 0 0 0 1.313750 0.000000 1.981580 1XA 0 0.13630 0.13630 CE08 C3 3
15 1 2 0 0 0 0 0 0 0 0 0 0 0.976536 0.003773 -0.724174 1XA 0 -0.54590 -0.54590 CE08 O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.039360 -0.008693 -0.355629 1XA 0 0.18840 0.18840 CE08 H5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.969090 -0.639453 1.383710 1XA 0 0.20170 0.20170 CE08 H6 6
3 3 1 14 1 13 1 12 1 0 0 0 0 1.852280 1.416390 2.008370 1XA 0 -0.49980 -0.49980 CE08 C4 7
3 3 1 9 1 10 1 11 1 0 0 0 0 1.090960 -0.588540 3.357220 1XA 0 -0.48280 -0.48280 CE08 C2 8
41 8 1 0 0 0 0 0 0 0 0 0 0 2.039370 -0.642716 3.898490 1XA 0 0.16620 0.16620 CE08 H1 9
41 8 1 0 0 0 0 0 0 0 0 0 0 0.398949 0.036034 3.927590 1XA 0 0.17380 0.17380 CE08 H2 10
41 8 1 0 0 0 0 0 0 0 0 0 0 0.672876 -1.594680 3.283320 1XA 0 0.17880 0.17880 CE08 H3 11
41 7 1 0 0 0 0 0 0 0 0 0 0 2.818260 1.441240 2.520800 1XA 0 0.16510 0.16510 CE08 H4 12
41 7 1 0 0 0 0 0 0 0 0 0 0 1.990340 1.792260 0.993384 1XA 0 0.19940 0.19940 CE08 H7 13
41 7 1 0 0 0 0 0 0 0 0 0 0 1.157040 2.068800 2.543140 1XA 0 0.16850 0.16850 CE08 H8 14
14 CE07B ISOPROPYL FORMATE, C-C-O-C = G, G
2 2 1 4 2 5 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.56840 0.56840 CE08 C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.342380 1XA 0 -0.62270 -0.62270 CE08 O2 2
3 2 1 6 1 7 1 8 1 0 0 0 0 1.279550 0.000000 2.052840 1XA 0 0.16280 0.16280 CE08 C3 3
15 1 2 0 0 0 0 0 0 0 0 0 0 0.961802 0.000246 -0.744445 1XA 0 -0.54960 -0.54960 CE08 O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.044190 -0.000299 -0.344240 1XA 0 0.18570 0.18570 CE08 H5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 0.941728 0.000905 3.092610 1XA 0 0.18460 0.18460 CE08 H6 6
3 3 1 14 1 13 1 12 1 0 0 0 0 2.058070 -1.275310 1.785560 1XA 0 -0.51420 -0.51420 CE08 C4 7
3 3 1 9 1 10 1 11 1 0 0 0 0 2.059460 1.274020 1.783310 1XA 0 -0.51430 -0.51430 CE08 C2 8
41 8 1 0 0 0 0 0 0 0 0 0 0 2.909410 1.327540 2.469860 1XA 0 0.16440 0.16440 CE08 H1 9
41 8 1 0 0 0 0 0 0 0 0 0 0 2.430690 1.295030 0.759141 1XA 0 0.21130 0.21130 CE08 H2 10
41 8 1 0 0 0 0 0 0 0 0 0 0 1.425940 2.147850 1.953960 1XA 0 0.17410 0.17410 CE08 H3 11
41 7 1 0 0 0 0 0 0 0 0 0 0 2.908060 -1.328640 2.472100 1XA 0 0.16440 0.16440 CE08 H4 12
41 7 1 0 0 0 0 0 0 0 0 0 0 1.423580 -2.148080 1.957980 1XA 0 0.17410 0.17410 CE08 H7 13
41 7 1 0 0 0 0 0 0 0 0 0 0 2.429100 -1.298600 0.761386 1XA 0 0.21110 0.21110 CE08 H8 14
18 CE08A PHENYL ACETATE, O=C-O-C CIS
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.39100 0.39100 CE08 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.390410 1XA 0 -0.23020 -0.23020 CE08 C2 2
2 2 1 4 2 9 1 0 0 0 0 0 0 1.219260 0.000000 2.066490 1XA 0 -0.20000 -0.20000 CE08 C3 3
2 3 2 5 1 10 1 0 0 0 0 0 0 2.417680 -0.008268 1.352310 1XA 0 -0.20400 -0.20400 CE08 C4 4
2 4 1 6 2 11 1 0 0 0 0 0 0 2.395500 -0.008829 -0.043123 1XA 0 -0.20320 -0.20320 CE08 C5 5
2 1 1 5 2 12 1 0 0 0 0 0 0 1.183600 -0.001722 -0.731751 1XA 0 -0.20180 -0.20180 CE08 C6 6
16 1 1 13 1 0 0 0 0 0 0 0 0 -1.244350 0.082846 -0.638609 1XA 0 -0.68860 -0.68860 CE08 O1 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.947003 0.007597 1.922020 1XA 0 0.21810 0.21810 CE08 H1 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.230470 0.002699 3.153200 1XA 0 0.20750 0.20750 CE08 H2 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.366710 -0.011623 1.881310 1XA 0 0.20490 0.20490 CE08 H3 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.327160 -0.014796 -0.602633 1XA 0 0.20870 0.20870 CE08 H4 11
41 6 1 0 0 0 0 0 0 0 0 0 0 1.153390 0.000134 -1.816390 1XA 0 0.22270 0.22270 CE08 H5 12
2 7 1 15 1 14 2 0 0 0 0 0 0 -1.588940 -0.954054 -1.475460 1XA 0 0.76800 0.76800 CE08 C7 13
15 13 2 0 0 0 0 0 0 0 0 0 0 -0.881883 -1.913900 -1.696600 1XA 0 -0.55260 -0.55260 CE08 O2 14
3 13 1 18 1 17 1 16 1 0 0 0 0 -2.954300 -0.697691 -2.044680 1XA 0 -0.56550 -0.56550 CE08 C9 15
41 15 1 0 0 0 0 0 0 0 0 0 0 -3.685430 -0.637014 -1.235540 1XA 0 0.20720 0.20720 CE08 H6 16
41 15 1 0 0 0 0 0 0 0 0 0 0 -2.962270 0.259090 -2.571040 1XA 0 0.20710 0.20710 CE08 H7 17
41 15 1 0 0 0 0 0 0 0 0 0 0 -3.216500 -1.505420 -2.726120 1XA 0 0.21070 0.21070 CE08 H8 18
18 CE08B PHENYL ACETATE, O=C-O-C TRANS
2 7 1 6 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.36690 0.36690 CE08 C1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.392840 1XA 0 -0.23330 -0.23330 CE08 C2 2
2 2 1 9 1 4 2 0 0 0 0 0 0 1.219250 0.000000 2.069320 1XA 0 -0.19720 -0.19720 CE08 C3 3
2 3 2 10 1 5 1 0 0 0 0 0 0 2.419530 0.009178 1.356960 1XA 0 -0.20550 -0.20550 CE08 C4 4
2 4 1 11 1 6 2 0 0 0 0 0 0 2.401310 0.026915 -0.038525 1XA 0 -0.19730 -0.19730 CE08 C5 5
2 1 1 5 2 12 1 0 0 0 0 0 0 1.188200 0.026904 -0.726078 1XA 0 -0.23330 -0.23330 CE08 C6 6
16 1 1 13 1 0 0 0 0 0 0 0 0 -1.215160 0.065081 -0.680938 1XA 0 -0.66840 -0.66840 CE08 O1 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.946749 0.013146 1.925830 1XA 0 0.22760 0.22760 CE08 H1 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.230100 -0.001683 3.155950 1XA 0 0.21470 0.21470 CE08 H2 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.366960 0.011941 1.888460 1XA 0 0.21100 0.21100 CE08 H3 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.333960 0.047254 -0.595876 1XA 0 0.21470 0.21470 CE08 H4 11
41 6 1 0 0 0 0 0 0 0 0 0 0 1.149140 0.060614 -1.811400 1XA 0 0.22760 0.22760 CE08 H5 12
2 7 1 14 2 15 1 0 0 0 0 0 0 -1.855940 -1.103120 -1.049730 1XA 0 0.77860 0.77860 CE08 C7 13
15 13 2 0 0 0 0 0 0 0 0 0 0 -2.910050 -1.014510 -1.638340 1XA 0 -0.53600 -0.53600 CE08 O2 14
3 13 1 16 1 17 1 18 1 0 0 0 0 -1.178650 -2.397990 -0.683587 1XA 0 -0.61330 -0.61330 CE08 C9 15
41 15 1 0 0 0 0 0 0 0 0 0 0 -0.187191 -2.460980 -1.137320 1XA 0 0.20970 0.20970 CE08 H6 16
41 15 1 0 0 0 0 0 0 0 0 0 0 -1.047710 -2.477610 0.397707 1XA 0 0.20970 0.20970 CE08 H7 17
41 15 1 0 0 0 0 0 0 0 0 0 0 -1.804210 -3.213370 -1.043360 1XA 0 0.22380 0.22380 CE08 H8 18
12 CE10A METHYL GLYCOLATE, O=C-C-O CIS
2 2 2 3 1 4 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.75000 0.75000 CA10 C1 1
15 1 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 1.221790 1XA 0 -0.60350 -0.60350 CA10 O2 2
16 1 1 5 1 0 0 0 0 0 0 0 0 1.101240 0.000000 -0.766501 1XA 0 -0.61650 -0.61650 CA10 O3 3
3 1 1 6 1 11 1 12 1 0 0 0 0 -1.265900 0.000383 -0.827424 1XA 0 -0.03000 -0.03000 CA10 C4 4
3 3 1 7 1 8 1 9 1 0 0 0 0 2.341920 0.000090 -0.028220 1XA 0 -0.19050 -0.19050 CA10 C5 5
16 4 1 10 1 0 0 0 0 0 0 0 0 -2.403270 -0.000772 0.003982 1XA 0 -0.75460 -0.75460 CA10 O6 6
41 5 1 0 0 0 0 0 0 0 0 0 0 2.407120 0.890263 0.597785 1XA 0 0.19300 0.19300 CA10 H7 7
41 5 1 0 0 0 0 0 0 0 0 0 0 2.407260 -0.890015 0.597860 1XA 0 0.19300 0.19300 CA10 H8 8
41 5 1 0 0 0 0 0 0 0 0 0 0 3.121000 0.000109 -0.786582 1XA 0 0.19310 0.19310 CA10 H9 9
42 6 1 0 0 0 0 0 0 0 0 0 0 -2.060980 0.000157 0.918763 1XA 0 0.47540 0.47540 CA10 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.255890 0.884816 -1.476680 1XA 0 0.19530 0.19530 CA10 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.255590 -0.882762 -1.478330 1XA 0 0.19540 0.19540 CA10 H12 12
12 CE10B METHYL GLYCOLATE, O=C-C-O SKEW
2 4 1 3 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.77030 0.77030 CA10 C1 1
15 1 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 1.216540 1XA 0 -0.57580 -0.57580 CA10 O2 2
16 1 1 5 1 0 0 0 0 0 0 0 0 1.120580 0.000000 -0.761804 1XA 0 -0.64420 -0.64420 CA10 O3 3
3 1 1 12 1 11 1 6 1 0 0 0 0 -1.235660 0.080941 -0.873749 1XA 0 -0.07050 -0.07050 CA10 C4 4
3 3 1 9 1 8 1 7 1 0 0 0 0 2.349660 -0.029877 -0.008270 1XA 0 -0.18630 -0.18630 CA10 C5 5
16 4 1 10 1 0 0 0 0 0 0 0 0 -1.072300 -0.491925 -2.155540 1XA 0 -0.73310 -0.73310 CA10 O6 6
41 5 1 0 0 0 0 0 0 0 0 0 0 2.422220 0.852119 0.628635 1XA 0 0.19120 0.19120 CA10 H7 7
41 5 1 0 0 0 0 0 0 0 0 0 0 2.387980 -0.926698 0.610169 1XA 0 0.19460 0.19460 CA10 H8 8
41 5 1 0 0 0 0 0 0 0 0 0 0 3.141140 -0.037975 -0.753949 1XA 0 0.18830 0.18830 CA10 H9 9
42 6 1 0 0 0 0 0 0 0 0 0 0 -0.216816 -0.176295 -2.494000 1XA 0 0.46220 0.46220 CA10 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 -2.040720 -0.455315 -0.369857 1XA 0 0.21690 0.21690 CA10 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.523790 1.142420 -0.926398 1XA 0 0.18630 0.18630 CA10 H12 12
10 CJ01A GAUCHE-1,3-BUTADIENE
2 2 2 5 1 6 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.38760 -0.38760 CJ01 C1 1
2 1 2 3 1 7 1 0 0 0 0 0 0 0.000000 0.000000 1.341320 1XA 0 -0.15980 -0.15980 CJ01 C2 2
2 2 1 4 2 8 1 0 0 0 0 0 0 1.215370 0.000000 2.165100 1XA 0 -0.15980 -0.15980 CJ01 C3 3
2 3 2 9 1 10 1 0 0 0 0 0 0 2.330320 0.681081 1.861510 1XA 0 -0.38760 -0.38760 CJ01 C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.923486 0.023846 -0.568016 1XA 0 0.17870 0.17870 CJ01 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.926476 -0.037217 -0.564471 1XA 0 0.18140 0.18140 CJ01 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.952428 -0.016087 1.869380 1XA 0 0.18730 0.18730 CJ01 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.186800 -0.583476 3.084320 1XA 0 0.18730 0.18730 CJ01 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.213910 0.632677 2.488370 1XA 0 0.17870 0.17870 CJ01 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.382150 1.316160 0.982674 1XA 0 0.18140 0.18140 CJ01 H10 10
10 CJ01B ANTI-1,3-BUTADIENE
2 2 2 5 1 6 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.40900 -0.40900 CJ01 C1 1
2 1 2 3 1 7 1 0 0 0 0 0 0 0.000000 0.000000 1.342410 1XA 0 -0.14000 -0.14000 CJ01 C2 2
2 2 1 4 2 8 1 0 0 0 0 0 0 1.211410 0.000000 2.150630 1XA 0 -0.14000 -0.14000 CJ01 C3 3
2 3 2 9 1 10 1 0 0 0 0 0 0 1.211410 -0.000500 3.493040 1XA 0 -0.40900 -0.40900 CJ01 C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.921831 -0.000048 -0.571252 1XA 0 0.18270 0.18270 CJ01 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.927250 0.000065 -0.566202 1XA 0 0.17760 0.17760 CJ01 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.947701 -0.000070 1.880320 1XA 0 0.18870 0.18870 CJ01 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 2.159110 0.000377 1.612720 1XA 0 0.18870 0.18870 CJ01 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.133240 -0.000531 4.064290 1XA 0 0.18270 0.18270 CJ01 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 0.284163 -0.000886 4.059240 1XA 0 0.17760 0.17760 CJ01 H10 10
10 CJ01T CIS-1,3-BUTADIENE, T-STATE
2 2 2 5 1 6 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.39040 -0.39040 CJ01 C1 1
2 1 2 3 1 7 1 0 0 0 0 0 0 0.000000 0.000000 1.342520 1XA 0 -0.15530 -0.15530 CJ01 C2 2
2 2 1 4 2 8 1 0 0 0 0 0 0 1.182020 0.000000 2.215990 1XA 0 -0.15530 -0.15530 CJ01 C3 3
2 3 2 9 1 10 1 0 0 0 0 0 0 2.465370 0.000000 1.821850 1XA 0 -0.39040 -0.39040 CJ01 C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.928939 -0.000761 -0.559140 1XA 0 0.18200 0.18200 CJ01 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.916314 0.001096 -0.582281 1XA 0 0.17710 0.17710 CJ01 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.961532 -0.000953 1.852540 1XA 0 0.18660 0.18660 CJ01 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 0.976774 -0.000622 3.284890 1XA 0 0.18660 0.18660 CJ01 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.272600 -0.000981 2.545690 1XA 0 0.18200 0.18200 CJ01 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.752980 0.000898 0.774960 1XA 0 0.17710 0.17710 CJ01 H10 10
13 CJ02A 2-METHYL-1,3-BUTADIENE, C=C-C=C GAUCHE
2 6 1 5 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.38780 -0.38780 CJ02 C1 1
2 1 2 7 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.340830 1XA 0 -0.16230 -0.16230 CJ02 C2 2
2 2 1 8 1 4 2 0 0 0 0 0 0 1.216280 0.000000 2.172950 1XA 0 0.07730 0.07730 CJ02 C3 3
2 3 2 10 1 9 1 0 0 0 0 0 0 2.279160 0.760907 1.863180 1XA 0 -0.42850 -0.42850 CJ02 C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.923995 0.013646 -0.568341 1XA 0 0.17780 0.17780 CJ02 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.927462 -0.024393 -0.563721 1XA 0 0.18320 0.18320 CJ02 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.953452 -0.027291 1.869870 1XA 0 0.18450 0.18450 CJ02 H7 7
3 3 1 13 1 12 1 11 1 0 0 0 0 1.187310 -0.885647 3.388770 1XA 0 -0.51320 -0.51320 CJ02 C5 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.184120 0.743208 2.462860 1XA 0 0.17150 0.17150 CJ02 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.264660 1.431140 1.009950 1XA 0 0.18030 0.18030 CJ02 H10 10
41 8 1 0 0 0 0 0 0 0 0 0 0 1.037680 -1.932740 3.105880 1XA 0 0.17560 0.17560 CJ02 H1 11
41 8 1 0 0 0 0 0 0 0 0 0 0 2.116840 -0.809892 3.958230 1XA 0 0.17400 0.17400 CJ02 H2 12
41 8 1 0 0 0 0 0 0 0 0 0 0 0.357981 -0.608870 4.049200 1XA 0 0.16790 0.16790 CJ02 H3 13
13 CJ02B 2-METHYL-1,3-BUTADIENE, C=C-C=C TRANS
2 6 1 5 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.41620 -0.41620 CJ02 C1 1
2 1 2 7 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.342730 1XA 0 -0.15190 -0.15190 CJ02 C2 2
2 2 1 8 1 4 2 0 0 0 0 0 0 1.194210 0.000000 2.190480 1XA 0 0.10690 0.10690 CJ02 C3 3
2 3 2 10 1 9 1 0 0 0 0 0 0 1.060870 -0.000021 3.529500 1XA 0 -0.44410 -0.44410 CJ02 C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.929119 -0.000396 -0.559598 1XA 0 0.18210 0.18210 CJ02 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.915706 0.000431 -0.581405 1XA 0 0.18100 0.18100 CJ02 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.955648 -0.000280 1.866710 1XA 0 0.18860 0.18860 CJ02 H7 7
3 3 1 13 1 12 1 11 1 0 0 0 0 2.545730 -0.000213 1.533050 1XA 0 -0.52440 -0.52440 CJ02 C5 8
41 4 1 0 0 0 0 0 0 0 0 0 0 1.922250 -0.000213 4.190040 1XA 0 0.17700 0.17700 CJ02 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 0.082863 0.000182 4.002020 1XA 0 0.17700 0.17700 CJ02 H10 10
41 8 1 0 0 0 0 0 0 0 0 0 0 2.672170 0.881565 0.896842 1XA 0 0.17450 0.17450 CJ02 H1 11
41 8 1 0 0 0 0 0 0 0 0 0 0 3.341200 -0.000324 2.281470 1XA 0 0.17500 0.17500 CJ02 H2 12
41 8 1 0 0 0 0 0 0 0 0 0 0 2.672100 -0.882041 0.896886 1XA 0 0.17450 0.17450 CJ02 H3 13
14 CJ03A 2-METHYL-BUT-1-ENE-3-ONE, C=C-C=O CIS
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.37090 -0.37090 CJ03 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.342620 1XA 0 -0.03700 -0.03700 CJ03 C2 2
2 2 1 4 2 5 1 0 0 0 0 0 0 1.332640 0.000000 2.037680 1XA 0 0.53170 0.53170 CJ03 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 2.386420 0.000072 1.402430 1XA 0 -0.56600 -0.56600 CJ03 O1 4
3 3 1 9 1 10 1 11 1 0 0 0 0 1.345390 -0.000183 3.549380 1XA 0 -0.57820 -0.57820 CJ03 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.922859 0.000371 -0.571581 1XA 0 0.18690 0.18690 CJ03 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.938031 -0.000454 -0.544215 1XA 0 0.23270 0.23270 CJ03 H2 7
3 2 1 14 1 13 1 12 1 0 0 0 0 -1.265800 0.000576 2.154580 1XA 0 -0.51770 -0.51770 CJ03 C4 8
41 5 1 0 0 0 0 0 0 0 0 0 0 0.831013 -0.881674 3.944010 1XA 0 0.18670 0.18670 CJ03 H4 9
41 5 1 0 0 0 0 0 0 0 0 0 0 2.381260 -0.000307 3.888590 1XA 0 0.21340 0.21340 CJ03 H5 10
41 5 1 0 0 0 0 0 0 0 0 0 0 0.831088 0.881132 3.944430 1XA 0 0.18670 0.18670 CJ03 H6 11
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.332790 0.882242 2.799480 1XA 0 0.17440 0.17440 CJ03 H3 12
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.137540 0.000137 1.496160 1XA 0 0.18280 0.18280 CJ03 H7 13
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.332860 -0.880157 2.800740 1XA 0 0.17440 0.17440 CJ03 H8 14
14 CJ03B 2-METHYL-BUT-1-ENE-3-ONE, C=CC=O TRANS
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.41440 -0.41440 CJ03 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.344120 1XA 0 -0.01560 -0.01560 CJ03 C2 2
2 2 1 4 2 5 1 0 0 0 0 0 0 1.272700 0.000000 2.122210 1XA 0 0.53060 0.53060 CJ03 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 1.228160 -0.000331 3.354350 1XA 0 -0.55590 -0.55590 CJ03 O1 4
3 3 1 9 1 10 1 11 1 0 0 0 0 2.601380 0.000346 1.398970 1XA 0 -0.58100 -0.58100 CJ03 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.929491 -0.000078 -0.561451 1XA 0 0.19740 0.19740 CJ03 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.913880 0.000094 -0.583358 1XA 0 0.19350 0.19350 CJ03 H2 7
3 2 1 14 1 13 1 12 1 0 0 0 0 -1.257120 -0.000147 2.162800 1XA 0 -0.48800 -0.48800 CJ03 C4 8
41 5 1 0 0 0 0 0 0 0 0 0 0 2.700710 0.884145 0.762729 1XA 0 0.18870 0.18870 CJ03 H4 9
41 5 1 0 0 0 0 0 0 0 0 0 0 3.394610 0.000218 2.146470 1XA 0 0.21410 0.21410 CJ03 H5 10
41 5 1 0 0 0 0 0 0 0 0 0 0 2.700940 -0.883056 0.762204 1XA 0 0.18870 0.18870 CJ03 H6 11
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.290690 0.876310 2.814840 1XA 0 0.18980 0.18980 CJ03 H3 12
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.140110 -0.000127 1.519800 1XA 0 0.16230 0.16230 CJ03 H7 13
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.290600 -0.876738 2.814670 1XA 0 0.18980 0.18980 CJ03 H8 14
13 CJ04A 2-METHYLPROPENAMIDE, C=C-C=O CIS
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.37870 -0.37870 CJ04 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.340210 1XA 0 -0.03100 -0.03100 CJ04 C2 2
2 2 1 4 2 5 1 0 0 0 0 0 0 1.340370 0.000000 2.020360 1XA 0 0.75630 0.75630 CJ04 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 2.404730 0.063784 1.406140 1XA 0 -0.63420 -0.63420 CJ04 O1 4
25 3 1 9 1 10 1 0 0 0 0 0 0 1.306830 -0.029914 3.391990 1XA 0 -0.92800 -0.92800 CJ04 N1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.924246 0.004591 -0.569112 1XA 0 0.18640 0.18640 CJ04 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.938342 0.000156 -0.542780 1XA 0 0.23790 0.23790 CJ04 H2 7
3 2 1 13 1 12 1 11 1 0 0 0 0 -1.262330 0.004978 2.157130 1XA 0 -0.53920 -0.53920 CJ04 C4 8
43 5 1 0 0 0 0 0 0 0 0 0 0 0.485640 -0.326404 3.896880 1XA 0 0.39210 0.39210 CJ04 H4 9
43 5 1 0 0 0 0 0 0 0 0 0 0 2.200780 -0.159192 3.848180 1XA 0 0.39570 0.39570 CJ04 H5 10
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.290640 0.857754 2.842680 1XA 0 0.18530 0.18530 CJ04 H3 11
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.136070 0.066907 1.504900 1XA 0 0.19030 0.19030 CJ04 H6 12
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.363800 -0.909081 2.753740 1XA 0 0.16700 0.16700 CJ04 H7 13
13 CJ04B 2-METHYLPROPENAMIDE, C=C-C-O SKEW
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.41710 -0.41710 CJ04 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.342260 1XA 0 -0.02250 -0.02250 CJ04 C2 2
2 2 1 4 2 5 1 0 0 0 0 0 0 1.281480 0.000000 2.116910 1XA 0 0.73930 0.73930 CJ04 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 1.377540 0.565495 3.206380 1XA 0 -0.61290 -0.61290 CJ04 O1 4
25 3 1 9 1 10 1 0 0 0 0 0 0 2.344930 -0.632149 1.520340 1XA 0 -0.91130 -0.91130 CJ04 N1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.928045 0.041308 -0.562073 1XA 0 0.19340 0.19340 CJ04 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.920120 -0.001894 -0.574860 1XA 0 0.19800 0.19800 CJ04 H2 7
3 2 1 13 1 12 1 11 1 0 0 0 0 -1.240420 0.099632 2.177320 1XA 0 -0.50010 -0.50010 CJ04 C4 8
43 5 1 0 0 0 0 0 0 0 0 0 0 2.168910 -1.364920 0.848052 1XA 0 0.38440 0.38440 CJ04 H4 9
43 5 1 0 0 0 0 0 0 0 0 0 0 3.168840 -0.733421 2.100210 1XA 0 0.39320 0.39320 CJ04 H5 10
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.187530 0.990630 2.807200 1XA 0 0.21110 0.21110 CJ04 H3 11
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.132670 0.151588 1.549510 1XA 0 0.16760 0.16760 CJ04 H6 12
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.330590 -0.759478 2.849010 1XA 0 0.17700 0.17700 CJ04 H7 13
10 CJ05A PROPENAMIDE, C=C-C=O CIS
2 7 1 6 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.33940 -0.33940 CJ05 C1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.336450 1XA 0 -0.27470 -0.27470 CJ05 C2 2
2 2 1 5 1 4 2 0 0 0 0 0 0 1.290910 0.000000 2.083470 1XA 0 0.76040 0.76040 CJ05 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 2.389260 0.054611 1.533060 1XA 0 -0.63320 -0.63320 CJ05 O1 4
25 3 1 10 1 9 1 0 0 0 0 0 0 1.156370 -0.025306 3.447410 1XA 0 -0.92050 -0.92050 CJ05 N1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.920087 -0.001030 -0.573689 1XA 0 0.19530 0.19530 CJ05 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.942343 0.004915 -0.537609 1XA 0 0.23610 0.23610 CJ05 H2 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.931076 0.001058 1.899240 1XA 0 0.19540 0.19540 CJ05 H3 8
43 5 1 0 0 0 0 0 0 0 0 0 0 0.287261 -0.298786 3.882190 1XA 0 0.38500 0.38500 CJ05 H4 9
43 5 1 0 0 0 0 0 0 0 0 0 0 2.003970 -0.157568 3.983630 1XA 0 0.39560 0.39560 CJ05 H5 10
10 CJ05B PROPENAMIDE, C=C-C=O SKEW
2 7 1 6 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.37560 -0.37560 CJ05 C1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.339180 1XA 0 -0.24190 -0.24190 CJ05 C2 2
2 2 1 5 1 4 2 0 0 0 0 0 0 1.230410 0.000000 2.177830 1XA 0 0.73210 0.73210 CJ05 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 1.251750 0.529731 3.287690 1XA 0 -0.61010 -0.61010 CJ05 O1 4
25 3 1 10 1 9 1 0 0 0 0 0 0 2.342610 -0.577726 1.609870 1XA 0 -0.90900 -0.90900 CJ05 N1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.925544 0.048475 -0.563510 1XA 0 0.20240 0.20240 CJ05 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.921105 -0.016121 -0.573827 1XA 0 0.20050 0.20050 CJ05 H2 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.925758 0.081565 1.901000 1XA 0 0.22780 0.22780 CJ05 H3 8
43 5 1 0 0 0 0 0 0 0 0 0 0 2.217000 -1.308030 0.923044 1XA 0 0.38090 0.38090 CJ05 H4 9
43 5 1 0 0 0 0 0 0 0 0 0 0 3.133550 -0.681462 2.233750 1XA 0 0.39290 0.39290 CJ05 H5 10
11 CJ06A BUT-1-ENE-3-ONE, C=C-C=O CIS
2 7 1 6 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.33110 -0.33110 CJ06 C1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.338880 1XA 0 -0.27030 -0.27030 CJ06 C2 2
2 2 1 5 1 4 2 0 0 0 0 0 0 1.281210 0.000000 2.101620 1XA 0 0.53370 0.53370 CJ06 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 2.371330 0.000437 1.532890 1XA 0 -0.56650 -0.56650 CJ06 O1 4
3 3 1 11 1 10 1 9 1 0 0 0 0 1.167210 -0.000160 3.606590 1XA 0 -0.57670 -0.57670 CJ06 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.918435 0.000084 -0.576606 1XA 0 0.19580 0.19580 CJ06 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.942085 -0.000127 -0.538965 1XA 0 0.23150 0.23150 CJ06 H2 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.930663 -0.000253 1.901830 1XA 0 0.19850 0.19850 CJ06 H3 8
41 5 1 0 0 0 0 0 0 0 0 0 0 0.611314 -0.881213 3.943630 1XA 0 0.18690 0.18690 CJ06 H4 9
41 5 1 0 0 0 0 0 0 0 0 0 0 2.163320 -0.001713 4.049060 1XA 0 0.21110 0.21110 CJ06 H5 10
41 5 1 0 0 0 0 0 0 0 0 0 0 0.613832 0.882280 3.943900 1XA 0 0.18700 0.18700 CJ06 H6 11
11 CJ06B BUT-1-ENE-3-ONE, C=C-C=O TRANS
2 7 1 6 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.37420 -0.37420 CJ06 C1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.340730 1XA 0 -0.23180 -0.23180 CJ06 C2 2
2 2 1 5 1 4 2 0 0 0 0 0 0 1.218710 0.000000 2.185660 1XA 0 0.53040 0.53040 CJ06 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 1.104080 0.001229 3.412290 1XA 0 -0.55640 -0.55640 CJ06 O1 4
3 3 1 11 1 10 1 9 1 0 0 0 0 2.578040 -0.001366 1.523990 1XA 0 -0.58220 -0.58220 CJ06 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.927579 0.000335 -0.562600 1XA 0 0.20490 0.20490 CJ06 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.916823 -0.000312 -0.580112 1XA 0 0.19640 0.19640 CJ06 H2 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.932706 0.000892 1.899320 1XA 0 0.22270 0.22270 CJ06 H3 8
41 5 1 0 0 0 0 0 0 0 0 0 0 2.703490 0.881983 0.891326 1XA 0 0.18770 0.18770 CJ06 H4 9
41 5 1 0 0 0 0 0 0 0 0 0 0 3.339440 -0.001910 2.303630 1XA 0 0.21490 0.21490 CJ06 H5 10
41 5 1 0 0 0 0 0 0 0 0 0 0 2.702100 -0.885064 0.891547 1XA 0 0.18770 0.18770 CJ06 H6 11
8 CJ07A CIS-ACROLEIN
2 2 2 5 1 6 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.32320 -0.32320 CJ07 C1 1
2 1 2 3 1 7 1 0 0 0 0 0 0 0.000000 0.000000 1.339950 1XA 0 -0.27600 -0.27600 CJ07 C2 2
2 2 1 4 2 8 1 0 0 0 0 0 0 1.272540 0.000000 2.097610 1XA 0 0.31900 0.31900 CJ07 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 2.381390 -0.001249 1.572790 1XA 0 -0.51700 -0.51700 CJ07 O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.918188 0.000093 -0.576513 1XA 0 0.20030 0.20030 CJ07 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.940956 -0.000120 -0.540985 1XA 0 0.23260 0.23260 CJ07 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.925500 0.000194 1.910280 1XA 0 0.20340 0.20340 CJ07 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.178380 0.001173 3.200760 1XA 0 0.16080 0.16080 CJ07 H8 8
8 CJ07B TRANS-ACROLEIN
2 2 2 5 1 6 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.37010 -0.37010 CJ07 C1 1
2 1 2 3 1 7 1 0 0 0 0 0 0 0.000000 0.000000 1.340560 1XA 0 -0.22650 -0.22650 CJ07 C2 2
2 2 1 4 2 8 1 0 0 0 0 0 0 1.266720 0.000000 2.088310 1XA 0 0.31730 0.31730 CJ07 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 1.339450 0.002583 3.312010 1XA 0 -0.51570 -0.51570 CJ07 O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.916822 0.000513 -0.578912 1XA 0 0.20990 0.20990 CJ07 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.931717 -0.000523 -0.560039 1XA 0 0.19960 0.19960 CJ07 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.916996 0.000598 1.923230 1XA 0 0.22670 0.22670 CJ07 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 2.182820 -0.002322 1.460670 1XA 0 0.15880 0.15880 CJ07 H8 8
11 CJ08A 2-METHYL-PROPENAL, C=C-C=O CIS
2 6 1 5 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.36970 -0.36970 CJ08 C1 1
2 1 2 7 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.342060 1XA 0 -0.03590 -0.03590 CJ08 C2 2
2 2 1 8 1 4 2 0 0 0 0 0 0 1.308670 0.000000 2.050760 1XA 0 0.31970 0.31970 CJ08 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 2.402720 -0.000589 1.497390 1XA 0 -0.51620 -0.51620 CJ08 O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.920130 0.000353 -0.575496 1XA 0 0.19180 0.19180 CJ08 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.940163 -0.000438 -0.541946 1XA 0 0.23050 0.23050 CJ08 H6 6
3 2 1 11 1 10 1 9 1 0 0 0 0 -1.235410 0.000338 2.194460 1XA 0 -0.52080 -0.52080 CJ08 C4 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.246630 0.000729 3.158980 1XA 0 0.15940 0.15940 CJ08 H8 8
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.267270 0.882125 2.842970 1XA 0 0.17830 0.17830 CJ08 H1 9
41 7 1 0 0 0 0 0 0 0 0 0 0 -2.136340 0.000096 1.577370 1XA 0 0.18470 0.18470 CJ08 H2 10
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.267380 -0.880877 2.843730 1XA 0 0.17830 0.17830 CJ08 H3 11
11 CJ08B 2-METHYL-PROPENAL, C=C-C=O TRANS
2 6 1 5 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.40900 -0.40900 CJ08 C1 1
2 1 2 7 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.343520 1XA 0 -0.00650 -0.00650 CJ08 C2 2
2 2 1 8 1 4 2 0 0 0 0 0 0 1.305970 0.000000 2.032690 1XA 0 0.31530 0.31530 CJ08 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 1.427960 -0.000210 3.253600 1XA 0 -0.51740 -0.51740 CJ08 O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.918523 -0.000138 -0.578337 1XA 0 0.20200 0.20200 CJ08 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.930874 -0.000054 -0.561280 1XA 0 0.19630 0.19630 CJ08 H6 6
3 2 1 11 1 10 1 9 1 0 0 0 0 -1.222650 -0.000036 2.207400 1XA 0 -0.49540 -0.49540 CJ08 C4 7
41 3 1 0 0 0 0 0 0 0 0 0 0 2.197090 -0.000519 1.371100 1XA 0 0.16100 0.16100 CJ08 H8 8
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.227510 0.877428 2.859470 1XA 0 0.19260 0.19260 CJ08 H1 9
41 7 1 0 0 0 0 0 0 0 0 0 0 -2.132360 -0.000382 1.603430 1XA 0 0.16840 0.16840 CJ08 H2 10
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.227380 -0.877277 2.859830 1XA 0 0.19260 0.19260 CJ08 H3 11
12 CJ09A 2-METHYLPROPENOIC 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 -0.58560 -0.58560 CJ09 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.221900 1XA 0 0.79100 0.79100 CJ09 C2 2
2 2 1 4 2 9 1 0 0 0 0 0 0 1.232120 0.000000 2.049480 1XA 0 -0.04850 -0.04850 CJ09 C3 3
2 3 2 7 1 8 1 0 0 0 0 0 0 1.161380 0.000256 3.389330 1XA 0 -0.38330 -0.38330 CJ09 C4 4
16 2 1 6 1 0 0 0 0 0 0 0 0 -1.151410 -0.000142 1.946220 1XA 0 -0.72860 -0.72860 CJ09 O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.868110 -0.000179 1.279450 1XA 0 0.47020 0.47020 CJ09 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 0.211408 0.000396 3.909550 1XA 0 0.22840 0.22840 CJ09 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 2.063470 0.000339 3.993420 1XA 0 0.19680 0.19680 CJ09 H8 8
3 3 1 12 1 11 1 10 1 0 0 0 0 2.514370 -0.000180 1.272460 1XA 0 -0.49030 -0.49030 CJ09 C1 9
41 9 1 0 0 0 0 0 0 0 0 0 0 2.572970 0.877601 0.623758 1XA 0 0.19100 0.19100 CJ09 H1 10
41 9 1 0 0 0 0 0 0 0 0 0 0 3.372140 -0.000309 1.948170 1XA 0 0.16800 0.16800 CJ09 H2 11
41 9 1 0 0 0 0 0 0 0 0 0 0 2.572750 -0.877999 0.623788 1XA 0 0.19100 0.19100 CJ09 H3 12
12 CJ09B 2-METHYLPROPENOIC 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 -0.59390 -0.59390 CJ09 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.220030 1XA 0 0.78580 0.78580 CJ09 C2 2
2 2 1 4 2 9 1 0 0 0 0 0 0 1.200220 0.000000 2.101320 1XA 0 -0.05050 -0.05050 CJ09 C3 3
2 3 2 7 1 8 1 0 0 0 0 0 0 2.397270 0.001093 1.496360 1XA 0 -0.37290 -0.37290 CJ09 C4 4
16 2 1 6 1 0 0 0 0 0 0 0 0 -1.152310 0.000633 1.945330 1XA 0 -0.72400 -0.72400 CJ09 O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.872450 0.000913 1.281160 1XA 0 0.46970 0.46970 CJ09 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 2.468220 0.001399 0.414389 1XA 0 0.23390 0.23390 CJ09 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 3.319160 0.001547 2.068810 1XA 0 0.19510 0.19510 CJ09 H8 8
3 3 1 12 1 11 1 10 1 0 0 0 0 1.006460 -0.000438 3.589140 1XA 0 -0.49120 -0.49120 CJ09 C1 9
41 9 1 0 0 0 0 0 0 0 0 0 0 0.442121 -0.879566 3.910510 1XA 0 0.18790 0.18790 CJ09 H1 10
41 9 1 0 0 0 0 0 0 0 0 0 0 1.974110 -0.000287 4.096000 1XA 0 0.17200 0.17200 CJ09 H2 11
41 9 1 0 0 0 0 0 0 0 0 0 0 0.441706 0.878233 3.911240 1XA 0 0.18800 0.18800 CJ09 H3 12
19 CJ12A 2-PHENYLPROPENE, C=C-C-C NONPLANAR
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.00730 0.00730 CJ12 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.402870 1XA 0 -0.21740 -0.21740 CJ12 C2 2
2 2 1 4 2 9 1 0 0 0 0 0 0 1.195590 0.000000 2.118060 1XA 0 -0.19820 -0.19820 CJ12 C3 3
2 3 2 5 1 10 1 0 0 0 0 0 0 2.416410 -0.011266 1.443550 1XA 0 -0.20420 -0.20420 CJ12 C4 4
2 4 1 6 2 11 1 0 0 0 0 0 0 2.430520 -0.024610 0.048770 1XA 0 -0.19860 -0.19860 CJ12 C5 5
2 1 1 5 2 13 1 0 0 0 0 0 0 1.234440 -0.025691 -0.666029 1XA 0 -0.22160 -0.22160 CJ12 C6 6
2 1 1 14 1 12 2 0 0 0 0 0 0 -1.275710 0.019455 -0.752305 1XA 0 0.08280 0.08280 CJ12 C7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.950192 -0.023825 1.931060 1XA 0 0.20900 0.20900 CJ12 H1 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.173450 -0.005789 3.205220 1XA 0 0.20130 0.20130 CJ12 H2 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.349990 -0.016066 2.000400 1XA 0 0.20090 0.20090 CJ12 H3 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.377400 -0.033928 -0.485816 1XA 0 0.20110 0.20110 CJ12 H4 11
2 7 2 16 1 15 1 0 0 0 0 0 0 -2.300830 0.787180 -0.345141 1XA 0 -0.43370 -0.43370 CJ12 C8 12
41 6 1 0 0 0 0 0 0 0 0 0 0 1.264520 -0.025536 -1.752620 1XA 0 0.20430 0.20430 CJ12 H5 13
3 7 1 19 1 18 1 17 1 0 0 0 0 -1.377060 -0.851804 -1.975310 1XA 0 -0.51070 -0.51070 CJ12 C9 14
41 12 1 0 0 0 0 0 0 0 0 0 0 -2.213840 1.446870 0.512158 1XA 0 0.18270 0.18270 CJ12 H7 15
41 12 1 0 0 0 0 0 0 0 0 0 0 -3.249820 0.790116 -0.872881 1XA 0 0.17330 0.17330 CJ12 H8 16
41 14 1 0 0 0 0 0 0 0 0 0 0 -1.116390 -1.888100 -1.738670 1XA 0 0.17820 0.17820 CJ12 H6 17
41 14 1 0 0 0 0 0 0 0 0 0 0 -2.390760 -0.829533 -2.383430 1XA 0 0.17380 0.17380 CJ12 H9 18
41 14 1 0 0 0 0 0 0 0 0 0 0 -0.693622 -0.518189 -2.762950 1XA 0 0.16970 0.16970 CJ12 H10 19
19 CJ12J 2-PHENYLPROPENE, PLANAR
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.00860 0.00860 CJ12 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.406350 1XA 0 -0.21100 -0.21100 CJ12 C2 2
2 2 1 4 2 9 1 0 0 0 0 0 0 1.187970 0.000000 2.129470 1XA 0 -0.20090 -0.20090 CJ12 C3 3
2 3 2 5 1 10 1 0 0 0 0 0 0 2.418110 -0.000044 1.470030 1XA 0 -0.20310 -0.20310 CJ12 C4 4
2 4 1 6 2 11 1 0 0 0 0 0 0 2.439790 -0.000148 0.078030 1XA 0 -0.19660 -0.19660 CJ12 C5 5
2 1 1 5 2 13 1 0 0 0 0 0 0 1.247650 -0.000099 -0.645461 1XA 0 -0.23100 -0.23100 CJ12 C6 6
2 1 1 14 1 12 2 0 0 0 0 0 0 -1.256430 0.000039 -0.791233 1XA 0 0.11180 0.11180 CJ12 C7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.938295 0.000036 1.952680 1XA 0 0.20570 0.20570 CJ12 H1 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.152650 -0.000082 3.216260 1XA 0 0.20140 0.20140 CJ12 H2 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.345990 0.000093 2.036190 1XA 0 0.20200 0.20200 CJ12 H3 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.388560 -0.000293 -0.453228 1XA 0 0.20100 0.20100 CJ12 H4 11
2 7 2 16 1 15 1 0 0 0 0 0 0 -2.477920 0.000078 -0.227073 1XA 0 -0.44930 -0.44930 CJ12 C8 12
41 6 1 0 0 0 0 0 0 0 0 0 0 1.300690 -0.000118 -1.729200 1XA 0 0.20850 0.20850 CJ12 H5 13
3 7 1 19 1 18 1 17 1 0 0 0 0 -1.139270 -0.000120 -2.293810 1XA 0 -0.52920 -0.52920 CJ12 C9 14
41 12 1 0 0 0 0 0 0 0 0 0 0 -2.641770 0.000401 0.844158 1XA 0 0.17730 0.17730 CJ12 H7 15
41 12 1 0 0 0 0 0 0 0 0 0 0 -3.371160 -0.000161 -0.843424 1XA 0 0.17750 0.17750 CJ12 H8 16
41 14 1 0 0 0 0 0 0 0 0 0 0 -0.601008 -0.882804 -2.653470 1XA 0 0.17430 0.17430 CJ12 H6 17
41 14 1 0 0 0 0 0 0 0 0 0 0 -2.131230 -0.000138 -2.751200 1XA 0 0.17870 0.17870 CJ12 H9 18
41 14 1 0 0 0 0 0 0 0 0 0 0 -0.600936 0.882462 -2.653620 1XA 0 0.17430 0.17430 CJ12 H10 19
13 CJ13A 1,3-PENTADIENE, C=C-C=C S-TRANS
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.41710 -0.41710 CJ13 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.343020 1XA 0 -0.13390 -0.13390 CJ13 C2 2
2 2 1 4 2 9 1 0 0 0 0 0 0 1.206180 0.000000 2.155350 1XA 0 -0.17950 -0.17950 CJ13 C3 3
2 3 2 5 1 10 1 0 0 0 0 0 0 1.203320 -0.000135 3.500080 1XA 0 -0.17160 -0.17160 CJ13 C4 4
3 4 1 11 1 12 1 13 1 0 0 0 0 2.431210 0.000163 4.353420 1XA 0 -0.51150 -0.51150 CJ13 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.922151 0.000116 -0.570489 1XA 0 0.17930 0.17930 CJ13 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.926870 -0.000104 -0.566568 1XA 0 0.17430 0.17430 CJ13 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.950157 -0.000108 1.877150 1XA 0 0.18540 0.18540 CJ13 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.159010 0.000067 1.623650 1XA 0 0.18130 0.18130 CJ13 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 0.244475 -0.000759 4.020130 1XA 0 0.17780 0.17780 CJ13 H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.335780 0.000771 3.739510 1XA 0 0.17230 0.17230 CJ13 H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 2.461350 -0.880220 5.004520 1XA 0 0.17170 0.17170 CJ13 H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 2.460630 0.880105 5.005140 1XA 0 0.17170 0.17170 CJ13 H13 13
13 CJ13B 1,3-PENTADIENE, C=C-C=C GAUCHE
2 7 1 6 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.39390 -0.39390 CJ13 C1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.342010 1XA 0 -0.15220 -0.15220 CJ13 C2 2
2 2 1 9 1 4 2 0 0 0 0 0 0 1.209280 0.000000 2.171370 1XA 0 -0.20380 -0.20380 CJ13 C3 3
2 3 2 10 1 5 1 0 0 0 0 0 0 2.330730 -0.677211 1.872620 1XA 0 -0.15020 -0.15020 CJ13 C4 4
3 4 1 13 1 12 1 11 1 0 0 0 0 3.579610 -0.654056 2.695740 1XA 0 -0.51240 -0.51240 CJ13 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.923625 -0.030786 -0.567820 1XA 0 0.17590 0.17590 CJ13 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.925923 0.043334 -0.565216 1XA 0 0.17710 0.17710 CJ13 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.954917 0.010911 1.866770 1XA 0 0.18430 0.18430 CJ13 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.175340 0.576727 3.096480 1XA 0 0.17980 0.17980 CJ13 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.340650 -1.298200 0.976933 1XA 0 0.18300 0.18300 CJ13 H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.456030 -0.024048 3.580570 1XA 0 0.17120 0.17120 CJ13 H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 4.425400 -0.265859 2.117800 1XA 0 0.17070 0.17070 CJ13 H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 3.855150 -1.660880 3.027170 1XA 0 0.17050 0.17050 CJ13 H13 13
13 CJ13C 1,3-PENTADIENE, C-C=C-C CIS
2 7 1 6 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.41130 -0.41130 CJ13 C1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.343700 1XA 0 -0.14120 -0.14120 CJ13 C2 2
2 2 1 9 1 4 2 0 0 0 0 0 0 1.221340 0.000000 2.135430 1XA 0 -0.18730 -0.18730 CJ13 C3 3
2 3 2 10 1 5 1 0 0 0 0 0 0 1.310960 0.000041 3.480060 1XA 0 -0.17410 -0.17410 CJ13 C4 4
3 4 1 13 1 12 1 11 1 0 0 0 0 0.184487 -0.000131 4.466740 1XA 0 -0.51390 -0.51390 CJ13 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.922053 0.000484 -0.570874 1XA 0 0.17980 0.17980 CJ13 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.926936 -0.000543 -0.566763 1XA 0 0.17610 0.17610 CJ13 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.954069 0.000142 1.865440 1XA 0 0.18900 0.18900 CJ13 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.149600 0.000059 1.564000 1XA 0 0.18390 0.18390 CJ13 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.309860 0.000099 3.914320 1XA 0 0.17980 0.17980 CJ13 H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.795387 -0.001462 3.987560 1XA 0 0.17170 0.17170 CJ13 H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 0.240734 0.880416 5.115640 1XA 0 0.17380 0.17380 CJ13 H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 0.242270 -0.879196 5.117460 1XA 0 0.17380 0.17380 CJ13 H13 13
10 CO03A CIS-PROPIONALDEHYDE
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47180 -0.47180 PROP C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.519670 1XA 0 -0.41800 -0.41800 PROP C2 2
2 2 1 4 2 10 1 0 0 0 0 0 0 1.384350 0.000000 2.109540 1XA 0 0.33190 0.33190 PROP C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 2.413480 -0.001050 1.448750 1XA 0 -0.49610 -0.49610 PROP O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.518867 0.879495 -0.385306 1XA 0 0.18190 0.18190 PROP H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.517189 -0.880409 -0.385436 1XA 0 0.18190 0.18190 PROP H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.021190 0.000990 -0.387414 1XA 0 0.16320 0.16320 PROP H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.530221 -0.872756 1.924400 1XA 0 0.18680 0.18680 PROP H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.530554 0.872482 1.924500 1XA 0 0.18670 0.18670 PROP H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.431440 0.000841 3.218260 1XA 0 0.15360 0.15360 PROP H10 10
10 CO03B SKEW-PROPIONALDEHYDE
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.50290 -0.50290 PROP C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.529780 1XA 0 -0.40890 -0.40890 PROP C2 2
2 2 1 4 2 10 1 0 0 0 0 0 0 1.403220 0.000000 2.071800 1XA 0 0.34230 0.34230 PROP C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 1.853550 0.837062 2.840430 1XA 0 -0.49490 -0.49490 PROP O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.459444 0.912161 -0.388850 1XA 0 0.18110 0.18110 PROP H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.555955 -0.855385 -0.394552 1XA 0 0.16670 0.16670 PROP H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.020010 -0.056774 -0.386177 1XA 0 0.18290 0.18290 PROP H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.504638 -0.902774 1.897890 1XA 0 0.18440 0.18440 PROP H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.520577 0.870814 1.936060 1XA 0 0.20580 0.20580 PROP H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 2.043650 -0.833694 1.710870 1XA 0 0.14360 0.14360 PROP H10 10
13 CO05A N-BUTANONE 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 -0.46780 -0.46780 METE C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.519770 1XA 0 -0.41010 -0.41010 METE C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.394800 0.000000 2.113840 1XA 0 0.53190 0.53190 METE C3 3
3 3 1 11 1 12 1 13 1 0 0 0 0 1.489120 -0.016690 3.622940 1XA 0 -0.57070 -0.57070 METE C4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.397100 0.011902 1.405820 1XA 0 -0.54420 -0.54420 METE O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.517288 0.880321 -0.385609 1XA 0 0.18040 0.18040 METE H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.518929 -0.879370 -0.385747 1XA 0 0.17980 0.17980 METE H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.022420 -0.001054 -0.386017 1XA 0 0.15880 0.15880 METE H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.536619 -0.872009 1.916740 1XA 0 0.18130 0.18130 METE H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.535136 0.873254 1.916190 1XA 0 0.18190 0.18190 METE H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.007230 -0.914440 4.023120 1XA 0 0.18470 0.18470 METE H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.537400 0.000835 3.922220 1XA 0 0.21010 0.21010 METE H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.968970 0.847624 4.047750 1XA 0 0.18390 0.18390 METE H13 13
13 CO05B N-BUTANONE 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 -0.49700 -0.49700 METE C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.532270 1XA 0 -0.39430 -0.39430 METE C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.424850 0.000000 2.046670 1XA 0 0.53110 0.53110 METE C3 3
3 3 1 11 1 12 1 13 1 0 0 0 0 2.053520 -1.343110 2.335900 1XA 0 -0.57630 -0.57630 METE C4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.045620 1.050170 2.183050 1XA 0 -0.54650 -0.54650 METE O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.528245 0.880426 -0.372996 1XA 0 0.19180 0.19180 METE H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.493177 -0.890793 -0.399119 1XA 0 0.16260 0.16260 METE H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.021390 0.020371 -0.387446 1XA 0 0.17740 0.17740 METE H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.545991 -0.869912 1.912380 1XA 0 0.16860 0.16860 METE H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.486919 0.905706 1.903500 1XA 0 0.20280 0.20280 METE H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.919260 -2.024970 1.490450 1XA 0 0.18220 0.18220 METE H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.115180 -1.214410 2.547140 1XA 0 0.20920 0.20920 METE H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.561750 -1.799980 3.201220 1XA 0 0.18830 0.18830 METE H13 13
13 CO05J N-BUTANONE, C-C-C=O = 0 DEG
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.46780 -0.46780 CO05 C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.520000 1XA 0 -0.41020 -0.41020 CO05 C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.394740 0.000000 2.113810 1XA 0 0.53190 0.53190 CO05 C3 3
3 3 1 11 1 12 1 13 1 0 0 0 0 1.488950 -0.000044 3.623000 1XA 0 -0.57080 -0.57080 CO05 C4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.397030 0.000000 1.405910 1XA 0 -0.54410 -0.54410 CO05 O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.517130 0.880237 -0.385660 1XA 0 0.18010 0.18010 CO05 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.518256 -0.879535 -0.385844 1XA 0 0.18010 0.18010 CO05 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.022760 -0.000705 -0.385166 1XA 0 0.15870 0.15870 CO05 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.535808 -0.872579 1.916440 1XA 0 0.18160 0.18160 CO05 H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.535482 0.872872 1.916290 1XA 0 0.18160 0.18160 CO05 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 0.988797 -0.881892 4.035560 1XA 0 0.18440 0.18440 CO05 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.537500 0.000838 3.921540 1XA 0 0.21010 0.21010 CO05 H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.987282 0.880831 4.035810 1XA 0 0.18430 0.18430 CO05 H13 13
13 CO05K N-BUTANONE, C-C-C=O = 30 DEG
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47660 -0.47660 CO05 C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.522420 1XA 0 -0.40820 -0.40820 CO05 C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.401380 0.000000 2.105770 1XA 0 0.53530 0.53530 CO05 C3 3
3 3 1 11 1 12 1 13 1 0 0 0 0 1.574410 -0.632620 3.466160 1XA 0 -0.57330 -0.57330 CO05 C4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.338750 0.524361 1.512210 1XA 0 -0.54760 -0.54760 CO05 O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.571592 0.848310 -0.378071 1XA 0 0.19650 0.19650 CO05 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.462825 -0.911718 -0.385304 1XA 0 0.16640 0.16640 CO05 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.019180 0.057907 -0.389631 1XA 0 0.16220 0.16220 CO05 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.561280 -0.853416 1.919330 1XA 0 0.17210 0.17210 CO05 H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.501828 0.897712 1.909000 1XA 0 0.19360 0.19360 CO05 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.404730 -1.712210 3.396650 1XA 0 0.18770 0.18770 CO05 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.583000 -0.444704 3.834760 1XA 0 0.20910 0.20910 CO05 H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.837001 -0.234206 4.170250 1XA 0 0.18270 0.18270 CO05 H13 13
13 CO05L N-BUTANONE, C-C-C=O = 60 DEG
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48890 -0.48890 CO05 C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.529100 1XA 0 -0.39790 -0.39790 CO05 C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.422650 0.000000 2.059910 1XA 0 0.53390 0.53390 CO05 C3 3
3 3 1 11 1 12 1 13 1 0 0 0 0 1.848840 -1.165410 2.918620 1XA 0 -0.57560 -0.57560 CO05 C4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.189040 0.917218 1.780640 1XA 0 -0.55010 -0.55010 CO05 O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.569607 0.855701 -0.366642 1XA 0 0.19940 0.19940 CO05 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.460494 -0.911274 -0.391742 1XA 0 0.16160 0.16160 CO05 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.018250 0.060124 -0.391431 1XA 0 0.17010 0.17010 CO05 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.558715 -0.856056 1.919960 1XA 0 0.16840 0.16840 CO05 H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.485488 0.910135 1.898140 1XA 0 0.19960 0.19960 CO05 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.712870 -2.103920 2.370860 1XA 0 0.18450 0.18450 CO05 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.893860 -1.050880 3.206820 1XA 0 0.20870 0.20870 CO05 H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.219690 -1.220830 3.813150 1XA 0 0.18630 0.18630 CO05 H13 13
13 CO05M N-BUTANONE, C-C-C=O = 90 DEG
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49800 -0.49800 CO05 C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.532590 1XA 0 -0.39510 -0.39510 CO05 C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.422270 0.000000 2.052540 1XA 0 0.53140 0.53140 CO05 C3 3
3 3 1 11 1 12 1 13 1 0 0 0 0 2.081550 -1.344770 2.255130 1XA 0 -0.57630 -0.57630 CO05 C4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.016300 1.051850 2.269700 1XA 0 -0.54570 -0.54570 CO05 O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.529633 0.879103 -0.374633 1XA 0 0.19010 0.19010 CO05 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.489359 -0.892098 -0.400433 1XA 0 0.16300 0.16300 CO05 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.021850 0.023945 -0.386163 1XA 0 0.17820 0.17820 CO05 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.543444 -0.873174 1.909740 1XA 0 0.16910 0.16910 CO05 H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.489621 0.903159 1.905820 1XA 0 0.20340 0.20340 CO05 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.941300 -1.985580 1.379440 1XA 0 0.18150 0.18150 CO05 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.144980 -1.206740 2.450920 1XA 0 0.20940 0.20940 CO05 H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.617880 -1.854130 3.106710 1XA 0 0.18910 0.18910 CO05 H13 13
13 CO05N N-BUTANONE, C-C-C=O = 120 DEG
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.50240 -0.50240 CO05 C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.530630 1XA 0 -0.40280 -0.40280 CO05 C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.397550 0.000000 2.113780 1XA 0 0.53750 0.53750 CO05 C3 3
3 3 1 11 1 12 1 13 1 0 0 0 0 2.305640 -1.150300 1.736730 1XA 0 -0.57890 -0.57890 CO05 C4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 1.788220 0.906329 2.843790 1XA 0 -0.54380 -0.54380 CO05 O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.561780 0.854366 -0.387305 1XA 0 0.17790 0.17790 CO05 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.443249 -0.913094 -0.404329 1XA 0 0.16660 0.16660 CO05 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.021850 0.070420 -0.380391 1XA 0 0.18050 0.18050 CO05 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.531905 -0.886714 1.898200 1XA 0 0.17780 0.17780 CO05 H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.510310 0.884361 1.920090 1XA 0 0.20560 0.20560 CO05 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.674660 -1.013230 0.715283 1XA 0 0.19420 0.19420 CO05 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.158030 -1.170440 2.416290 1XA 0 0.21070 0.21070 CO05 H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.774170 -2.105640 1.769130 1XA 0 0.17710 0.17710 CO05 H13 13
13 CO05O N-BUTANONE, C-C-C=O = 150 DEG
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.50050 -0.50050 CO05 C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.526210 1XA 0 -0.40570 -0.40570 CO05 C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.366680 0.000000 2.187930 1XA 0 0.53980 0.53980 CO05 C3 3
3 3 1 11 1 12 1 13 1 0 0 0 0 2.496250 -0.723855 1.491520 1XA 0 -0.58320 -0.58320 CO05 C4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 1.528790 0.528695 3.283830 1XA 0 -0.54830 -0.54830 CO05 O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.523971 0.873761 -0.397184 1XA 0 0.16980 0.16980 CO05 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.476229 -0.895279 -0.405717 1XA 0 0.16640 0.16640 CO05 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.025080 0.029156 -0.377598 1XA 0 0.17920 0.17920 CO05 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.518570 -0.897058 1.892050 1XA 0 0.19140 0.19140 CO05 H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.546544 0.857524 1.928150 1XA 0 0.20670 0.20670 CO05 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.754630 -0.225240 0.552601 1XA 0 0.19020 0.19020 CO05 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.366080 -0.734539 2.148370 1XA 0 0.21160 0.21160 CO05 H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.204580 -1.749760 1.244880 1XA 0 0.18260 0.18260 CO05 H13 13
13 CO05P N-BUTANONE, C-C-C=O = 180 DEG
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49800 -0.49800 CO05 C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.524210 1XA 0 -0.40160 -0.40160 CO05 C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.353310 0.000000 2.224090 1XA 0 0.52850 0.52850 CO05 C3 3
3 3 1 11 1 12 1 13 1 0 0 0 0 2.618000 0.000202 1.397460 1XA 0 -0.58140 -0.58140 CO05 C4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 1.396430 0.000000 3.450710 1XA 0 -0.54920 -0.54920 CO05 O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.497567 0.884370 -0.405400 1XA 0 0.16550 0.16550 CO05 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.497395 -0.884477 -0.405416 1XA 0 0.16550 0.16550 CO05 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.026670 0.000111 -0.374771 1XA 0 0.17850 0.17850 CO05 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.541939 -0.871710 1.908810 1XA 0 0.20360 0.20360 CO05 H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.541785 0.871801 1.908770 1XA 0 0.20360 0.20360 CO05 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.658750 0.880859 0.749418 1XA 0 0.18650 0.18650 CO05 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.475120 0.000196 2.070810 1XA 0 0.21210 0.21210 CO05 H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.658840 -0.880338 0.749200 1XA 0 0.18650 0.18650 CO05 H13 13
16 CO06A METHYL ISOPROPYL KETONE, O=C-C(CH3)2-H TRANS
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48980 -0.48980 CO05 C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.533890 1XA 0 -0.24740 -0.24740 CO05 C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.445240 0.000000 2.005370 1XA 0 0.54030 0.54030 CO05 C3 3
3 3 1 11 1 12 1 13 1 0 0 0 0 2.107530 -1.344790 2.194770 1XA 0 -0.57180 -0.57180 CO05 C4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.050900 1.050260 2.200270 1XA 0 -0.55310 -0.55310 CO05 O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.483454 0.908986 -0.369201 1XA 0 0.18500 0.18500 CO05 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.531756 -0.863277 -0.411033 1XA 0 0.16410 0.16410 CO05 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.025380 -0.023822 -0.379377 1XA 0 0.17550 0.17550 CO05 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.475272 -0.927135 1.880450 1XA 0 0.16960 0.16960 CO05 H9 9
3 2 1 14 1 15 1 16 1 0 0 0 0 -0.754872 1.202750 2.084250 1XA 0 -0.46970 -0.46970 CO05 C10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.919760 -1.999890 1.339050 1XA 0 0.18180 0.18180 CO05 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.180240 -1.211080 2.337150 1XA 0 0.20880 0.20880 CO05 H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.683220 -1.835180 3.077590 1XA 0 0.18960 0.18960 CO05 H13 13
41 10 1 0 0 0 0 0 0 0 0 0 0 -0.270191 2.126320 1.762280 1XA 0 0.19220 0.19220 CO05 HC14 14
41 10 1 0 0 0 0 0 0 0 0 0 0 -1.788910 1.201950 1.728040 1XA 0 0.15810 0.15810 CO05 HC15 15
41 10 1 0 0 0 0 0 0 0 0 0 0 -0.767518 1.195590 3.177510 1XA 0 0.16680 0.16680 CO05 HC16 16
16 CO06B METHYL ISPROPYL KETONE, O=C-C(CH3)2-H CIS
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49420 -0.49420 CO05 C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.527010 1XA 0 -0.24760 -0.24760 CO05 C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.396980 0.000000 2.124540 1XA 0 0.54680 0.54680 CO05 C3 3
3 3 1 11 1 12 1 13 1 0 0 0 0 2.439230 0.909809 1.511180 1XA 0 -0.58220 -0.58220 CO05 C4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 1.663600 -0.704765 3.094250 1XA 0 -0.55160 -0.55160 CO05 O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.417713 0.928781 -0.399079 1XA 0 0.16220 0.16220 CO05 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.577105 -0.837613 -0.403181 1XA 0 0.17260 0.17260 CO05 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.024480 -0.089107 -0.372957 1XA 0 0.17550 0.17550 CO05 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.466796 -0.921048 1.893170 1XA 0 0.20400 0.20400 CO05 H9 9
3 2 1 14 1 15 1 16 1 0 0 0 0 -0.783179 1.192820 2.085580 1XA 0 -0.49320 -0.49320 CO05 C10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.040100 1.908330 1.312760 1XA 0 0.18100 0.18100 CO05 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.290780 0.976780 2.188910 1XA 0 0.21090 0.21090 CO05 H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.777450 0.496639 0.555512 1XA 0 0.19320 0.19320 CO05 H13 13
41 10 1 0 0 0 0 0 0 0 0 0 0 -0.341693 2.141540 1.764910 1XA 0 0.15880 0.15880 CO05 HC14 14
41 10 1 0 0 0 0 0 0 0 0 0 0 -1.816200 1.166940 1.726520 1XA 0 0.17550 0.17550 CO05 HC15 15
41 10 1 0 0 0 0 0 0 0 0 0 0 -0.799636 1.170820 3.178610 1XA 0 0.18840 0.18840 CO05 HC16 16
13 CO07A BUTYRALDEHYDE, C-C-C-C ANTI
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.29660 -0.29660 CO07 C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.520600 1XA 0 -0.42120 -0.42120 CO07 C2 2
2 2 1 10 1 4 2 0 0 0 0 0 0 1.377880 0.000000 2.124740 1XA 0 0.33320 0.33320 CO07 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 2.414530 -0.001119 1.475120 1XA 0 -0.49740 -0.49740 CO07 O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.555199 0.873164 -0.356020 1XA 0 0.17920 0.17920 CO07 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.554671 -0.873659 -0.355716 1XA 0 0.17930 0.17930 CO07 H6 6
3 1 1 13 1 12 1 11 1 0 0 0 0 -1.410810 0.000193 -0.576369 1XA 0 -0.48240 -0.48240 CO07 C4 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.537764 -0.873161 1.918030 1XA 0 0.18500 0.18500 CO07 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.537951 0.873030 1.918140 1XA 0 0.18490 0.18490 CO07 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.414300 0.000689 3.234240 1XA 0 0.15450 0.15450 CO07 H10 10
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.390230 -0.000137 -1.669390 1XA 0 0.17030 0.17030 CO07 H1 11
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.968960 -0.883367 -0.252211 1XA 0 0.15560 0.15560 CO07 H2 12
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.968440 0.884238 -0.252671 1XA 0 0.15560 0.15560 CO07 H3 13
13 CO07B BUTYRALDEHYDE, C-C-C-C GAUCHE
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.30020 -0.30020 CO07 C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.522940 1XA 0 -0.42200 -0.42200 CO07 C2 2
2 2 1 10 1 4 2 0 0 0 0 0 0 1.375530 0.000000 2.135760 1XA 0 0.33150 0.33150 CO07 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 2.417530 -0.111383 1.504190 1XA 0 -0.49900 -0.49900 CO07 O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.647915 -0.808228 -0.352290 1XA 0 0.18550 0.18550 CO07 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.012270 -0.224937 -0.352532 1XA 0 0.16130 0.16130 CO07 H6 6
3 1 1 13 1 12 1 11 1 0 0 0 0 0.466585 1.326310 -0.590686 1XA 0 -0.49100 -0.49100 CO07 C4 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.520587 -0.882114 1.924100 1XA 0 0.19260 0.19260 CO07 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.548395 0.864824 1.922260 1XA 0 0.18300 0.18300 CO07 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.402440 0.089492 3.241960 1XA 0 0.15510 0.15510 CO07 H10 10
41 7 1 0 0 0 0 0 0 0 0 0 0 0.427949 1.302190 -1.683010 1XA 0 0.16420 0.16420 CO07 H1 11
41 7 1 0 0 0 0 0 0 0 0 0 0 -0.171327 2.149030 -0.252493 1XA 0 0.14720 0.14720 CO07 H2 12
41 7 1 0 0 0 0 0 0 0 0 0 0 1.494700 1.541330 -0.294621 1XA 0 0.19200 0.19200 CO07 H3 13
11 CO08A BUT-3-ENEAL C=C-C-C SK, C-C-C=O CIS
2 6 2 5 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.09820 -0.09820 CO08 C1 1
3 1 1 8 1 7 1 3 1 0 0 0 0 0.000000 0.000000 1.495450 1XA 0 -0.46780 -0.46780 CO08 C2 2
2 2 1 9 1 4 2 0 0 0 0 0 0 1.386930 0.000000 2.091410 1XA 0 0.33270 0.33270 CO08 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 2.418420 0.077853 1.440800 1XA 0 -0.48880 -0.48880 CO08 O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.595774 0.770710 -0.482468 1XA 0 0.20820 0.20820 CO08 H5 5
2 1 2 11 1 10 1 0 0 0 0 0 0 -0.675776 -0.882280 -0.741686 1XA 0 -0.39770 -0.39770 CO08 C4 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.546385 -0.865379 1.893850 1XA 0 0.19950 0.19950 CO08 H8 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.517007 0.885558 1.897180 1XA 0 0.20070 0.20070 CO08 H9 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.423810 -0.064795 3.198700 1XA 0 0.15580 0.15580 CO08 H10 9
41 6 1 0 0 0 0 0 0 0 0 0 0 -0.655606 -0.846112 -1.825360 1XA 0 0.18420 0.18420 CO08 H2 10
41 6 1 0 0 0 0 0 0 0 0 0 0 -1.269230 -1.672530 -0.290627 1XA 0 0.17140 0.17140 CO08 H3 11
11 CO08B BUT-3-ENEAL C=C-C-C SK-, C-C-C=O SK+
2 6 2 5 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.15720 -0.15720 CO08 C1 1
3 1 1 8 1 7 1 3 1 0 0 0 0 0.000000 0.000000 1.501840 1XA 0 -0.44630 -0.44630 CO08 C2 2
2 2 1 9 1 4 2 0 0 0 0 0 0 1.411440 0.000000 2.039680 1XA 0 0.34870 0.34870 CO08 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 1.832030 0.794352 2.867030 1XA 0 -0.49330 -0.49330 CO08 O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.427640 -0.873593 -0.490462 1XA 0 0.18990 0.18990 CO08 H5 5
2 1 2 11 1 10 1 0 0 0 0 0 0 -0.473167 1.004910 -0.743817 1XA 0 -0.37650 -0.37650 CO08 C4 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.502093 -0.903706 1.877140 1XA 0 0.19820 0.19820 CO08 H8 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.518744 0.873980 1.905170 1XA 0 0.21630 0.21630 CO08 H9 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.074870 -0.786981 1.624400 1XA 0 0.14790 0.14790 CO08 H10 9
41 6 1 0 0 0 0 0 0 0 0 0 0 -0.447132 0.969412 -1.827480 1XA 0 0.18670 0.18670 CO08 H2 10
41 6 1 0 0 0 0 0 0 0 0 0 0 -0.905737 1.892180 -0.291263 1XA 0 0.18570 0.18570 CO08 H3 11
11 CO08C BUT-3-ENEAL C=C-C-C SK+, C-C-C=O SK+
2 6 2 5 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.15500 -0.15500 CO08 C1 1
3 1 1 8 1 7 1 3 1 0 0 0 0 0.000000 0.000000 1.502640 1XA 0 -0.44490 -0.44490 CO08 C2 2
2 2 1 9 1 4 2 0 0 0 0 0 0 1.427430 0.000000 2.001620 1XA 0 0.33620 0.33620 CO08 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 1.938830 0.912521 2.632540 1XA 0 -0.48980 -0.48980 CO08 O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.316555 0.923937 -0.481130 1XA 0 0.20420 0.20420 CO08 H5 5
2 1 2 11 1 10 1 0 0 0 0 0 0 -0.316662 -1.061420 -0.749563 1XA 0 -0.38320 -0.38320 CO08 C4 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.500214 -0.903841 1.872660 1XA 0 0.19390 0.19390 CO08 H8 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.503635 0.880434 1.912440 1XA 0 0.21490 0.21490 CO08 H9 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.012260 -0.901614 1.725930 1XA 0 0.15570 0.15570 CO08 H10 9
41 6 1 0 0 0 0 0 0 0 0 0 0 -0.276429 -1.023900 -1.832780 1XA 0 0.18910 0.18910 CO08 H2 10
41 6 1 0 0 0 0 0 0 0 0 0 0 -0.638080 -1.998300 -0.303497 1XA 0 0.17900 0.17900 CO08 H3 11
14 CO09A 3-METHYL-BUT-3-ENAL, C=C-C-C SK, CCC=O CIS
2 6 2 5 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.14380 0.14380 CO09 C1 1
3 1 1 8 1 7 1 3 1 0 0 0 0 0.000000 0.000000 1.502260 1XA 0 -0.47630 -0.47630 CO09 C2 2
2 2 1 9 1 4 2 0 0 0 0 0 0 1.377530 0.000000 2.123270 1XA 0 0.33590 0.33590 CO09 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 2.429120 -0.010642 1.500900 1XA 0 -0.48960 -0.48960 CO09 O4 4
3 1 1 12 1 13 1 14 1 0 0 0 0 0.493204 1.250280 -0.669484 1XA 0 -0.52290 -0.52290 CO09 C5 5
2 1 2 11 1 10 1 0 0 0 0 0 0 -0.430387 -1.066420 -0.686322 1XA 0 -0.43270 -0.43270 CO09 C4 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.533995 -0.873815 1.900840 1XA 0 0.20440 0.20440 CO09 H8 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.532586 0.877957 1.899880 1XA 0 0.19450 0.19450 CO09 H9 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.384520 0.002206 3.233610 1XA 0 0.15540 0.15540 CO09 H10 9
41 6 1 0 0 0 0 0 0 0 0 0 0 -0.435195 -1.077900 -1.771730 1XA 0 0.17710 0.17710 CO09 H2 10
41 6 1 0 0 0 0 0 0 0 0 0 0 -0.784444 -1.963660 -0.187634 1XA 0 0.16990 0.16990 CO09 H3 11
41 5 1 0 0 0 0 0 0 0 0 0 0 1.539240 1.433180 -0.410609 1XA 0 0.20890 0.20890 CO09 H1 12
41 5 1 0 0 0 0 0 0 0 0 0 0 0.412328 1.172510 -1.756300 1XA 0 0.17350 0.17350 CO09 H4 13
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.088122 2.120610 -0.343978 1XA 0 0.15810 0.15810 CO09 H5 14
14 CO09B 3-METHYL-BUT-3-ENEAL C=CCC SK, CCC=O SK
2 6 2 5 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.07100 0.07100 CO09 C1 1
3 1 1 8 1 7 1 3 1 0 0 0 0 0.000000 0.000000 1.511940 1XA 0 -0.43670 -0.43670 CO09 C2 2
2 2 1 9 1 4 2 0 0 0 0 0 0 1.441440 0.000000 1.960940 1XA 0 0.33020 0.33020 CO09 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 2.049730 1.000550 2.313130 1XA 0 -0.49380 -0.49380 CO09 O4 4
3 1 1 12 1 13 1 14 1 0 0 0 0 0.336282 1.311910 -0.648177 1XA 0 -0.51170 -0.51170 CO09 C5 5
2 1 2 11 1 10 1 0 0 0 0 0 0 -0.239573 -1.120570 -0.695119 1XA 0 -0.42540 -0.42540 CO09 C4 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.504045 -0.893971 1.894940 1XA 0 0.19210 0.19210 CO09 H8 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.488797 0.895234 1.909430 1XA 0 0.21070 0.21070 CO09 H9 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.952220 -0.982743 1.895920 1XA 0 0.15950 0.15950 CO09 H10 9
41 6 1 0 0 0 0 0 0 0 0 0 0 -0.206791 -1.131680 -1.780190 1XA 0 0.18160 0.18160 CO09 H2 10
41 6 1 0 0 0 0 0 0 0 0 0 0 -0.489030 -2.056250 -0.203962 1XA 0 0.17480 0.17480 CO09 H3 11
41 5 1 0 0 0 0 0 0 0 0 0 0 1.280370 1.709700 -0.261902 1XA 0 0.19700 0.19700 CO09 H1 12
41 5 1 0 0 0 0 0 0 0 0 0 0 0.416570 1.210280 -1.732900 1XA 0 0.17510 0.17510 CO09 H4 13
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.435791 2.056730 -0.426448 1XA 0 0.17540 0.17540 CO09 H5 14
13 CO10A ISOBUTYRALDEHYDE, H-C2-C4-H GAUCHE
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.46460 -0.46460 PRCH C1 1
3 1 1 3 1 4 1 10 1 0 0 0 0 0.000000 0.000000 1.520060 1XA 0 -0.26120 -0.26120 PRCH C2 2
3 2 1 11 1 12 1 13 1 0 0 0 0 1.413770 0.000000 2.110020 1XA 0 -0.49380 -0.49380 PRCH C3 3
2 2 1 5 2 6 1 0 0 0 0 0 0 -0.760371 1.178590 2.074640 1XA 0 0.34150 0.34150 PRCH C4 4
15 4 2 0 0 0 0 0 0 0 0 0 0 -1.291090 2.047820 1.397350 1XA 0 -0.49960 -0.49960 PRCH O1 5
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.805339 1.228460 3.184210 1XA 0 0.15200 0.15200 PRCH H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.018560 0.004812 -0.393518 1XA 0 0.18360 0.18360 PRCH H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.504165 0.892115 -0.379592 1XA 0 0.17610 0.17610 PRCH H3 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.519652 -0.882197 -0.383214 1XA 0 0.15920 0.15920 PRCH H4 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.517843 -0.896991 1.893050 1XA 0 0.18310 0.18310 PRCH H5 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.395460 0.016860 3.204090 1XA 0 0.16730 0.16730 PRCH H6 11
41 3 1 0 0 0 0 0 0 0 0 0 0 1.956650 -0.894957 1.795830 1XA 0 0.18040 0.18040 PRCH H7 12
41 3 1 0 0 0 0 0 0 0 0 0 0 1.971510 0.875134 1.763400 1XA 0 0.17600 0.17600 PRCH H8 13
13 CO10B ISOBUTYRALDEHYDE, H-C2-C4-H ANTI
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49620 -0.49620 PRCH C1 1
3 1 1 3 1 4 1 10 1 0 0 0 0 0.000000 0.000000 1.529540 1XA 0 -0.25420 -0.25420 PRCH C2 2
3 2 1 11 1 12 1 13 1 0 0 0 0 1.424770 0.000000 2.085750 1XA 0 -0.49630 -0.49630 PRCH C3 3
2 2 1 5 2 6 1 0 0 0 0 0 0 -0.726745 1.221940 2.026310 1XA 0 0.35240 0.35240 PRCH C4 4
15 4 2 0 0 0 0 0 0 0 0 0 0 -1.735960 1.208120 2.716230 1XA 0 -0.49980 -0.49980 PRCH O1 5
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.269918 2.188050 1.714200 1XA 0 0.14230 0.14230 PRCH H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.017790 -0.032234 -0.398349 1XA 0 0.18290 0.18290 PRCH H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.491849 0.898121 -0.388013 1XA 0 0.16250 0.16250 PRCH H3 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.543279 -0.869631 -0.379708 1XA 0 0.17840 0.17840 PRCH H4 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.550012 -0.868960 1.905340 1XA 0 0.20430 0.20430 PRCH H5 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.425680 -0.032536 3.178700 1XA 0 0.18290 0.18290 PRCH H6 11
41 3 1 0 0 0 0 0 0 0 0 0 0 1.976260 -0.869424 1.717520 1XA 0 0.17840 0.17840 PRCH H7 12
41 3 1 0 0 0 0 0 0 0 0 0 0 1.964920 0.898336 1.768970 1XA 0 0.16250 0.16250 PRCH H8 13
13 CO10J ISOBUTYRALDEHYDE, H-C2-C4-H = 0 DEG
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48270 -0.48270 PRCH C1 1
3 1 1 3 1 4 1 10 1 0 0 0 0 0.000000 0.000000 1.529810 1XA 0 -0.23470 -0.23470 PRCH C2 2
3 2 1 11 1 12 1 13 1 0 0 0 0 1.426530 0.000000 2.082390 1XA 0 -0.48270 -0.48270 PRCH C3 3
2 2 1 5 2 6 1 0 0 0 0 0 0 -0.728514 1.229190 2.028930 1XA 0 0.31770 0.31770 PRCH C4 4
15 4 2 0 0 0 0 0 0 0 0 0 0 -0.353210 2.366040 1.771930 1XA 0 -0.50240 -0.50240 PRCH O1 5
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.634690 1.070030 2.649740 1XA 0 0.16080 0.16080 PRCH H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.016850 -0.024762 -0.402494 1XA 0 0.16670 0.16670 PRCH H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.490338 0.905352 -0.365536 1XA 0 0.19280 0.19280 PRCH H3 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.538813 -0.871514 -0.381513 1XA 0 0.16880 0.16880 PRCH H4 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.533864 -0.885297 1.895550 1XA 0 0.16770 0.16770 PRCH H5 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.434550 -0.024765 3.175980 1XA 0 0.16670 0.16670 PRCH H6 11
41 3 1 0 0 0 0 0 0 0 0 0 0 1.976900 -0.871536 1.717790 1XA 0 0.16880 0.16880 PRCH H7 12
41 3 1 0 0 0 0 0 0 0 0 0 0 1.944550 0.905347 1.757220 1XA 0 0.19280 0.19280 PRCH H8 13
13 CO10K ISOBUTYRALDEHYDE, H-C2-C4-H = 30 DEG
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47060 -0.47060 PRCH C1 1
3 1 1 3 1 4 1 10 1 0 0 0 0 0.000000 0.000000 1.521580 1XA 0 -0.24650 -0.24650 PRCH C2 2
3 2 1 11 1 12 1 13 1 0 0 0 0 1.426690 0.000000 2.090380 1XA 0 -0.49210 -0.49210 PRCH C3 3
2 2 1 5 2 6 1 0 0 0 0 0 0 -0.706197 1.212480 2.077690 1XA 0 0.32860 0.32860 PRCH C4 4
15 4 2 0 0 0 0 0 0 0 0 0 0 -0.756263 2.293390 1.506130 1XA 0 -0.50080 -0.50080 PRCH O1 5
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.178710 1.085470 3.074950 1XA 0 0.15650 0.15650 PRCH H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.018930 -0.012534 -0.395593 1XA 0 0.17130 0.17130 PRCH H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.492524 0.899500 -0.374397 1XA 0 0.19040 0.19040 PRCH H3 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.529781 -0.876410 -0.382806 1XA 0 0.16150 0.16150 PRCH H4 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.512903 -0.888320 1.912940 1XA 0 0.17250 0.17250 PRCH H5 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.427750 0.012652 3.184710 1XA 0 0.16780 0.16780 PRCH H6 11
41 3 1 0 0 0 0 0 0 0 0 0 0 1.964840 -0.893138 1.761860 1XA 0 0.17760 0.17760 PRCH H7 12
41 3 1 0 0 0 0 0 0 0 0 0 0 1.968440 0.881491 1.736270 1XA 0 0.18380 0.18380 PRCH H8 13
13 CO10L ISOBUTYRALDEHYDE, H-C2-C4-H = 60 DEG
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.46460 -0.46460 PRCH C1 1
3 1 1 3 1 4 1 10 1 0 0 0 0 0.000000 0.000000 1.520080 1XA 0 -0.26120 -0.26120 PRCH C2 2
3 2 1 11 1 12 1 13 1 0 0 0 0 1.413850 0.000000 2.109860 1XA 0 -0.49380 -0.49380 PRCH C3 3
2 2 1 5 2 6 1 0 0 0 0 0 0 -0.760350 1.178480 2.074820 1XA 0 0.34150 0.34150 PRCH C4 4
15 4 2 0 0 0 0 0 0 0 0 0 0 -1.292180 2.047020 1.397490 1XA 0 -0.49960 -0.49960 PRCH O1 5
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.804077 1.229090 3.184400 1XA 0 0.15200 0.15200 PRCH H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.018580 0.004520 -0.393429 1XA 0 0.18360 0.18360 PRCH H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.503956 0.892162 -0.379693 1XA 0 0.17610 0.17610 PRCH H3 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.519858 -0.882155 -0.383075 1XA 0 0.15920 0.15920 PRCH H4 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.517881 -0.896987 1.892990 1XA 0 0.18310 0.18310 PRCH H5 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.395820 0.018183 3.203900 1XA 0 0.16730 0.16730 PRCH H6 11
41 3 1 0 0 0 0 0 0 0 0 0 0 1.956090 -0.895678 1.796510 1XA 0 0.18040 0.18040 PRCH H7 12
41 3 1 0 0 0 0 0 0 0 0 0 0 1.972020 0.874337 1.761990 1XA 0 0.17600 0.17600 PRCH H8 13
13 CO10M ISOBUTYRALDEHYDE, H-C2-C4-H = 90 DEG
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47090 -0.47090 PRCH C1 1
3 1 1 3 1 4 1 10 1 0 0 0 0 0.000000 0.000000 1.524420 1XA 0 -0.25870 -0.25870 PRCH C2 2
3 2 1 11 1 12 1 13 1 0 0 0 0 1.404700 0.000000 2.119510 1XA 0 -0.49450 -0.49450 PRCH C3 3
2 2 1 5 2 6 1 0 0 0 0 0 0 -0.806155 1.163620 2.060580 1XA 0 0.33920 0.33920 PRCH C4 4
15 4 2 0 0 0 0 0 0 0 0 0 0 -1.719670 1.706580 1.455820 1XA 0 -0.50280 -0.50280 PRCH O1 5
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.512391 1.526980 3.069250 1XA 0 0.15380 0.15380 PRCH H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.020200 0.022160 -0.385974 1XA 0 0.19770 0.19770 PRCH H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.521621 0.883236 -0.380240 1XA 0 0.16490 0.16490 PRCH H3 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.505958 -0.889392 -0.384551 1XA 0 0.16170 0.16170 PRCH H4 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.530043 -0.903290 1.865540 1XA 0 0.19470 0.19470 PRCH H5 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.379120 0.003378 3.213540 1XA 0 0.16640 0.16640 PRCH H6 11
41 3 1 0 0 0 0 0 0 0 0 0 0 1.958940 -0.885579 1.798870 1XA 0 0.17920 0.17920 PRCH H7 12
41 3 1 0 0 0 0 0 0 0 0 0 0 1.962120 0.882423 1.789780 1XA 0 0.16950 0.16950 PRCH H8 13
13 CO10N ISOBUTYRALDEHYDE, H-C2-C4-H = 120 DEG
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48170 -0.48170 PRCH C1 1
3 1 1 3 1 4 1 10 1 0 0 0 0 0.000000 0.000000 1.529900 1XA 0 -0.24390 -0.24390 PRCH C2 2
3 2 1 11 1 12 1 13 1 0 0 0 0 1.406560 0.000000 2.114580 1XA 0 -0.49700 -0.49700 PRCH C3 3
2 2 1 5 2 6 1 0 0 0 0 0 0 -0.806499 1.181170 2.031040 1XA 0 0.33150 0.33150 PRCH C4 4
15 4 2 0 0 0 0 0 0 0 0 0 0 -1.965140 1.392950 1.702250 1XA 0 -0.50590 -0.50590 PRCH O1 5
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.284998 1.879960 2.721010 1XA 0 0.15560 0.15560 PRCH H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.023980 0.022355 -0.377825 1XA 0 0.20050 0.20050 PRCH H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.528687 0.877809 -0.384724 1XA 0 0.16130 0.16130 PRCH H3 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.500111 -0.893000 -0.384156 1XA 0 0.16820 0.16820 PRCH H4 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.539269 -0.895693 1.867130 1XA 0 0.20150 0.20150 PRCH H5 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.387830 -0.004532 3.208660 1XA 0 0.16820 0.16820 PRCH H6 11
41 3 1 0 0 0 0 0 0 0 0 0 0 1.962790 -0.881176 1.784860 1XA 0 0.17760 0.17760 PRCH H7 12
41 3 1 0 0 0 0 0 0 0 0 0 0 1.960860 0.886174 1.788830 1XA 0 0.16400 0.16400 PRCH H8 13
13 CO10O ISOBUTYRALDEHYDE, H-C2-C4-H = 150 DEG
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49070 -0.49070 PRCH C1 1
3 1 1 3 1 4 1 10 1 0 0 0 0 0.000000 0.000000 1.532180 1XA 0 -0.24610 -0.24610 PRCH C2 2
3 2 1 11 1 12 1 13 1 0 0 0 0 1.416350 0.000000 2.097760 1XA 0 -0.49740 -0.49740 PRCH C3 3
2 2 1 5 2 6 1 0 0 0 0 0 0 -0.772077 1.209720 2.001290 1XA 0 0.34350 0.34350 PRCH C4 4
15 4 2 0 0 0 0 0 0 0 0 0 0 -1.986730 1.235190 2.140030 1XA 0 -0.50470 -0.50470 PRCH O1 5
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.163556 2.119990 2.198260 1XA 0 0.14750 0.14750 PRCH H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.022120 -0.023392 -0.385712 1XA 0 0.19260 0.19260 PRCH H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.495010 0.896255 -0.388218 1XA 0 0.16230 0.16230 PRCH H3 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.537213 -0.873052 -0.380691 1XA 0 0.17540 0.17540 PRCH H4 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.548657 -0.878196 1.890360 1XA 0 0.20380 0.20380 PRCH H5 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.412920 -0.008568 3.191670 1XA 0 0.17420 0.17420 PRCH H6 11
41 3 1 0 0 0 0 0 0 0 0 0 0 1.966150 -0.880655 1.755310 1XA 0 0.17770 0.17770 PRCH H7 12
41 3 1 0 0 0 0 0 0 0 0 0 0 1.966570 0.886758 1.766550 1XA 0 0.16190 0.16190 PRCH H8 13
13 CO10P ISOBUTYRALDEHYDE, H-C2-C4-H = 180 DEG
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49620 -0.49620 PRCH C1 1
3 1 1 3 1 4 1 10 1 0 0 0 0 0.000000 0.000000 1.529540 1XA 0 -0.25420 -0.25420 PRCH C2 2
3 2 1 11 1 12 1 13 1 0 0 0 0 1.424760 0.000000 2.085750 1XA 0 -0.49630 -0.49630 PRCH C3 3
2 2 1 5 2 6 1 0 0 0 0 0 0 -0.726737 1.221940 2.026300 1XA 0 0.35240 0.35240 PRCH C4 4
15 4 2 0 0 0 0 0 0 0 0 0 0 -1.735950 1.208120 2.716230 1XA 0 -0.49980 -0.49980 PRCH O1 5
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.269905 2.188060 1.714200 1XA 0 0.14230 0.14230 PRCH H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.017790 -0.032234 -0.398342 1XA 0 0.18290 0.18290 PRCH H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.491854 0.898115 -0.388018 1XA 0 0.16250 0.16250 PRCH H3 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.543286 -0.869626 -0.379716 1XA 0 0.17840 0.17840 PRCH H4 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.550020 -0.868960 1.905330 1XA 0 0.20430 0.20430 PRCH H5 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.425680 -0.032537 3.178690 1XA 0 0.18290 0.18290 PRCH H6 11
41 3 1 0 0 0 0 0 0 0 0 0 0 1.976260 -0.869427 1.717520 1XA 0 0.17840 0.17840 PRCH H7 12
41 3 1 0 0 0 0 0 0 0 0 0 0 1.964910 0.898332 1.768980 1XA 0 0.16250 0.16250 PRCH H8 13
11 CO11A CYCLOBUTANONE, PUCKERED
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.52750 -0.52750 CO11 O1 1
2 1 2 3 1 4 1 0 0 0 0 0 0 0.000000 0.000000 1.213160 1XA 0 0.52870 0.52870 CO11 C2 2
3 2 1 5 1 6 1 7 1 0 0 0 0 1.103810 0.000000 2.274720 1XA 0 -0.41790 -0.41790 CO11 C3 3
3 2 1 5 1 10 1 11 1 0 0 0 0 -1.097730 -0.115890 2.274700 1XA 0 -0.41790 -0.41790 CO11 C4 4
3 3 1 4 1 8 1 9 1 0 0 0 0 0.023522 -0.446959 3.293300 1XA 0 -0.35800 -0.35800 CO11 C5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.477080 1.013670 2.457250 1XA 0 0.20430 0.20430 CO11 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.955160 -0.660268 2.089330 1XA 0 0.20690 0.20690 CO11 H7 7
41 5 1 0 0 0 0 0 0 0 0 0 0 0.079766 -1.515860 3.509530 1XA 0 0.18730 0.18730 CO11 H8 8
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.005386 0.102268 4.235690 1XA 0 0.18280 0.18280 CO11 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.875000 -0.861938 2.089310 1XA 0 0.20690 0.20690 CO11 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.575390 0.852973 2.457230 1XA 0 0.20430 0.20430 CO11 H11 11
11 CO11T CYCLOBUTANONE, PLANAR
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.52270 -0.52270 CO11 O1 1
2 1 2 3 1 4 1 0 0 0 0 0 0 0.000000 0.000000 1.213050 1XA 0 0.52780 0.52780 CO11 C2 2
3 2 1 5 1 6 1 7 1 0 0 0 0 1.108590 0.000000 2.270810 1XA 0 -0.42440 -0.42440 CO11 C3 3
3 2 1 5 1 10 1 11 1 0 0 0 0 -1.108560 -0.000522 2.270790 1XA 0 -0.42440 -0.42440 CO11 C4 4
3 3 1 4 1 8 1 9 1 0 0 0 0 0.000125 -0.001593 3.356460 1XA 0 -0.35470 -0.35470 CO11 C5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.747850 0.887801 2.236460 1XA 0 0.20770 0.20770 CO11 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.749500 -0.886540 2.235090 1XA 0 0.20770 0.20770 CO11 H7 7
41 5 1 0 0 0 0 0 0 0 0 0 0 0.000442 -0.888445 3.992710 1XA 0 0.18390 0.18390 CO11 H8 8
41 5 1 0 0 0 0 0 0 0 0 0 0 0.000050 0.883513 3.995130 1XA 0 0.18390 0.18390 CO11 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.749000 -0.887415 2.235130 1XA 0 0.20770 0.20770 CO11 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.748280 0.886942 2.236480 1XA 0 0.20770 0.20770 CO11 H11 11
13 CO12A 2-FORMYL PROPANAL, O-C-C-C(=O) ANTI
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.53200 -0.53200 CO12 O1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.213740 1XA 0 0.55870 0.55870 CO12 C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.093360 0.000000 2.001540 1XA 0 -0.61510 -0.61510 CO12 O3 3
3 3 1 5 1 9 1 10 1 0 0 0 0 2.347820 -0.000773 1.279870 1XA 0 0.00910 0.00910 CO12 C4 4
3 4 1 6 1 11 1 12 1 0 0 0 0 3.431620 0.000535 2.333060 1XA 0 -0.44860 -0.44860 CO12 C5 5
2 5 1 7 2 13 1 0 0 0 0 0 0 4.806600 0.000263 1.724440 1XA 0 0.32520 0.32520 CO12 C6 6
15 6 2 0 0 0 0 0 0 0 0 0 0 5.013650 -0.000424 0.518235 1XA 0 -0.49270 -0.49270 CO12 O7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.897371 0.000173 1.846120 1XA 0 0.19320 0.19320 CO12 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.401760 -0.882847 0.638619 1XA 0 0.20810 0.20810 CO12 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.401460 0.879917 0.636742 1XA 0 0.20820 0.20820 CO12 H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.335260 0.876662 2.986680 1XA 0 0.20860 0.20860 CO12 H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 3.335670 -0.874323 2.988440 1XA 0 0.20860 0.20860 CO12 H12 12
41 6 1 0 0 0 0 0 0 0 0 0 0 5.651530 0.000732 2.441260 1XA 0 0.16870 0.16870 CO12 H13 13
13 CO12B 2-FORMYL PROPANAL, O-C-C-C(=O) GAUCHE
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.53920 -0.53920 CO12 O1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.214180 1XA 0 0.56600 0.56600 CO12 C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.093210 0.000000 2.000390 1XA 0 -0.60340 -0.60340 CO12 O3 3
3 3 1 10 1 9 1 5 1 0 0 0 0 2.346280 0.038160 1.278950 1XA 0 -0.00470 -0.00470 CO12 C4 4
3 4 1 12 1 11 1 6 1 0 0 0 0 3.422700 0.163705 2.328440 1XA 0 -0.44790 -0.44790 CO12 C5 5
2 5 1 13 1 7 2 0 0 0 0 0 0 3.416250 1.514040 3.003030 1XA 0 0.33660 0.33660 CO12 C6 6
15 6 2 0 0 0 0 0 0 0 0 0 0 2.770260 2.470490 2.602090 1XA 0 -0.48900 -0.48900 CO12 O7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.897086 -0.003486 1.846670 1XA 0 0.19400 0.19400 CO12 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.449210 -0.877331 0.690803 1XA 0 0.19320 0.19320 CO12 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.342990 0.893413 0.601342 1XA 0 0.21980 0.21980 CO12 H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.317290 -0.619909 3.087320 1XA 0 0.20620 0.20620 CO12 H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 4.413350 0.020633 1.874400 1XA 0 0.20410 0.20410 CO12 H12 12
41 6 1 0 0 0 0 0 0 0 0 0 0 4.065970 1.606160 3.896190 1XA 0 0.16440 0.16440 CO12 H13 13
12 CO13A 4-OXOBUTANAL, O=CCC,CCC=O CIS, CCCC S-TRANS
3 2 1 4 1 11 1 12 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.42050 -0.42050 CO13 C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.515820 1XA 0 -0.42050 -0.42050 CO13 C2 2
2 2 1 5 2 7 1 0 0 0 0 0 0 1.386160 0.000000 2.095580 1XA 0 0.33030 0.33030 CO13 C3 3
2 1 1 6 2 8 1 0 0 0 0 0 0 -1.386160 -0.000693 -0.579756 1XA 0 0.33030 0.33030 CO13 C4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.410860 0.000116 1.426220 1XA 0 -0.50090 -0.50090 CO13 O5 5
15 4 2 0 0 0 0 0 0 0 0 0 0 -2.410860 -0.001031 0.089611 1XA 0 -0.50090 -0.50090 CO13 O6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.441310 -0.000100 3.202950 1XA 0 0.16550 0.16550 CO13 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.441320 -0.000823 -1.687130 1XA 0 0.16550 0.16550 CO13 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.542888 -0.868573 1.909640 1XA 0 0.21280 0.21280 CO13 H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.542917 0.868461 1.909790 1XA 0 0.21280 0.21280 CO13 H10 10
41 1 1 0 0 0 0 0 0 0 0 0 0 0.543300 -0.868238 -0.393922 1XA 0 0.21280 0.21280 CO13 H11 11
41 1 1 0 0 0 0 0 0 0 0 0 0 0.542503 0.868796 -0.393868 1XA 0 0.21280 0.21280 CO13 H12 12
12 CO13B 4-OXOBUTANAL, O=CCC,CCC=O CIS, CCCC GAUCHE
3 12 1 11 1 4 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.42240 -0.42240 CO13 C1 1
3 1 1 10 1 9 1 3 1 0 0 0 0 0.000000 0.000000 1.515670 1XA 0 -0.42230 -0.42230 CO13 C2 2
2 2 1 7 1 5 2 0 0 0 0 0 0 1.402080 0.000000 2.068060 1XA 0 0.34670 0.34670 CO13 C3 3
2 1 1 8 1 6 2 0 0 0 0 0 0 0.506812 1.307310 -0.552226 1XA 0 0.34670 0.34670 CO13 C4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.402220 -0.144755 1.379520 1XA 0 -0.50500 -0.50500 CO13 O5 5
15 4 2 0 0 0 0 0 0 0 0 0 0 0.734730 2.291590 0.136676 1XA 0 -0.50500 -0.50500 CO13 O6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.487820 0.121012 3.166020 1XA 0 0.16400 0.16400 CO13 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 0.649628 1.344030 -1.650300 1XA 0 0.16410 0.16410 CO13 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.520372 -0.879301 1.917960 1XA 0 0.19840 0.19840 CO13 H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.521812 0.879213 1.908920 1XA 0 0.21820 0.21820 CO13 H10 10
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.007820 -0.167635 -0.402474 1XA 0 0.19840 0.19840 CO13 H11 11
41 1 1 0 0 0 0 0 0 0 0 0 0 0.631437 -0.804182 -0.393116 1XA 0 0.21830 0.21830 CO13 H12 12
12 CO14A DIMETHYLGLYOXAL, S-TRANS
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.51500 -0.51500 CO14 O1 1
2 1 2 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.228170 1XA 0 0.44790 0.44790 CO14 C2 2
2 2 1 6 1 4 2 0 0 0 0 0 0 1.339160 0.000000 1.976350 1XA 0 0.44790 0.44790 CO14 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 1.339160 0.000056 3.204510 1XA 0 -0.51500 -0.51500 CO14 O4 4
3 2 1 9 1 8 1 7 1 0 0 0 0 -1.241890 0.000008 2.071960 1XA 0 -0.55680 -0.55680 CO14 C5 5
3 3 1 12 1 11 1 10 1 0 0 0 0 2.581050 -0.000060 1.132560 1XA 0 -0.55680 -0.55680 CO14 C6 6
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.118120 0.000002 1.423720 1XA 0 0.20780 0.20780 CO14 H7 7
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.251420 -0.876958 2.724770 1XA 0 0.20800 0.20800 CO14 H8 8
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.251420 0.876989 2.724750 1XA 0 0.20800 0.20800 CO14 H9 9
41 6 1 0 0 0 0 0 0 0 0 0 0 3.457280 -0.000124 1.780790 1XA 0 0.20780 0.20780 CO14 H10 10
41 6 1 0 0 0 0 0 0 0 0 0 0 2.590530 -0.877020 0.479735 1XA 0 0.20800 0.20800 CO14 H11 11
41 6 1 0 0 0 0 0 0 0 0 0 0 2.590630 0.876927 0.479772 1XA 0 0.20800 0.20800 CO14 H12 12
12 CO14B DIMETHYLGLYOXAL, CISOID
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48520 -0.48520 CO14 O1 1
2 1 2 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.224500 1XA 0 0.45730 0.45730 CO14 C2 2
2 2 1 6 1 4 2 0 0 0 0 0 0 1.354160 0.000000 1.965640 1XA 0 0.45730 0.45730 CO14 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 2.328960 -0.489293 1.409080 1XA 0 -0.48520 -0.48520 CO14 O4 4
3 2 1 9 1 8 1 7 1 0 0 0 0 -1.265240 -0.015271 2.045260 1XA 0 -0.58800 -0.58800 CO14 C5 5
3 3 1 12 1 11 1 10 1 0 0 0 0 1.418080 0.618301 3.339810 1XA 0 -0.58800 -0.58800 CO14 C6 6
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.120460 -0.077730 1.371990 1XA 0 0.22600 0.22600 CO14 H7 7
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.270770 -0.871911 2.727200 1XA 0 0.19510 0.19510 CO14 H8 8
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.346470 0.889561 2.655180 1XA 0 0.19480 0.19480 CO14 H9 9
41 6 1 0 0 0 0 0 0 0 0 0 0 2.450540 0.593104 3.689100 1XA 0 0.22600 0.22600 CO14 H10 10
41 6 1 0 0 0 0 0 0 0 0 0 0 1.064440 1.654190 3.312120 1XA 0 0.19510 0.19510 CO14 H11 11
41 6 1 0 0 0 0 0 0 0 0 0 0 0.781512 0.073487 4.043570 1XA 0 0.19490 0.19490 CO14 H12 12
12 CO14T DIMETHYLGLYOXAL, CIS, TSTATE
15 2 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48090 -0.48090 CO14 O1 1
2 1 2 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.223960 1XA 0 0.45220 0.45220 CO14 C2 2
2 2 1 6 1 4 2 0 0 0 0 0 0 1.364160 0.000000 1.961450 1XA 0 0.45220 0.45220 CO14 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 2.388240 0.000000 1.291130 1XA 0 -0.48090 -0.48090 CO14 O4 4
3 2 1 9 1 8 1 7 1 0 0 0 0 -1.270280 -0.000390 2.037590 1XA 0 -0.58330 -0.58330 CO14 C5 5
3 3 1 12 1 11 1 10 1 0 0 0 0 1.379060 0.000141 3.469890 1XA 0 -0.58330 -0.58330 CO14 C6 6
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.120930 0.000774 1.355870 1XA 0 0.22580 0.22580 CO14 H7 7
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.320840 -0.883119 2.682330 1XA 0 0.19320 0.19320 CO14 H8 8
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.320220 0.880553 2.684800 1XA 0 0.19310 0.19310 CO14 H9 9
41 6 1 0 0 0 0 0 0 0 0 0 0 2.415320 -0.000824 3.808290 1XA 0 0.22580 0.22580 CO14 H10 10
41 6 1 0 0 0 0 0 0 0 0 0 0 0.866939 0.882573 3.865530 1XA 0 0.19310 0.19310 CO14 H11 11
41 6 1 0 0 0 0 0 0 0 0 0 0 0.865220 -0.881092 3.865880 1XA 0 0.19310 0.19310 CO14 H12 12
8 HL04A 1,2-DIFLUOROETHANE, ANTI
3 2 1 3 1 4 1 5 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.06860 0.06860 HL04 C1 1
3 1 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 1.511040 1XA 0 0.06860 0.06860 HL04 C2 2
56 1 1 0 0 0 0 0 0 0 0 0 0 1.328940 0.000000 -0.422809 1XA 0 -0.41680 -0.41680 HL04 F3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.498086 -0.891816 -0.387478 1XA 0 0.17410 0.17410 HL04 H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.498083 0.891821 -0.387470 1XA 0 0.17410 0.17410 HL04 H5 5
56 2 1 0 0 0 0 0 0 0 0 0 0 -1.328940 0.000076 1.933850 1XA 0 -0.41680 -0.41680 HL04 F6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 0.498134 0.891793 1.898500 1XA 0 0.17410 0.17410 HL04 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 0.498035 -0.891844 1.898510 1XA 0 0.17410 0.17410 HL04 H8 8
8 HL04B 1,2-DIFLUOROETHANE, GAUCHE
3 5 1 4 1 3 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.07620 0.07620 HL04 C1 1
3 1 1 8 1 7 1 6 1 0 0 0 0 0.000000 0.000000 1.500530 1XA 0 0.07620 0.07620 HL04 C2 2
56 1 1 0 0 0 0 0 0 0 0 0 0 1.312470 0.000000 -0.463992 1XA 0 -0.41030 -0.41030 HL04 F3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.502538 -0.893167 -0.380207 1XA 0 0.17680 0.17680 HL04 H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.504285 0.895057 -0.379627 1XA 0 0.15730 0.15730 HL04 H5 5
56 2 1 0 0 0 0 0 0 0 0 0 0 0.470845 -1.225000 1.964700 1XA 0 -0.41030 -0.41030 HL04 F6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.016070 0.150420 1.880610 1XA 0 0.15730 0.15730 HL04 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 0.654106 0.789315 1.880060 1XA 0 0.17680 0.17680 HL04 H8 8
8 HL05A 1,2-DICHLOROETHANE, ANTI
3 2 1 3 1 4 1 5 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.38640 -0.38640 HL05 C1 1
3 1 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 1.513330 1XA 0 -0.38640 -0.38640 HL05 C2 2
57 1 1 0 0 0 0 0 0 0 0 0 0 1.683420 0.000000 -0.589713 1XA 0 -0.08350 -0.08350 HL05 Cl3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.494853 -0.888885 -0.390389 1XA 0 0.23500 0.23500 HL05 H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.494853 0.888885 -0.390389 1XA 0 0.23500 0.23500 HL05 H5 5
57 2 1 0 0 0 0 0 0 0 0 0 0 -1.683420 0.000001 2.103040 1XA 0 -0.08350 -0.08350 HL05 Cl6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 0.494856 0.888886 1.903710 1XA 0 0.23500 0.23500 HL05 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 0.494855 -0.888886 1.903710 1XA 0 0.23500 0.23500 HL05 H8 8
8 HL05B 1,2-DICHLOROETHANE, GAUCHE
3 5 1 4 1 3 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.38640 -0.38640 HL05 C1 1
3 1 1 8 1 7 1 6 1 0 0 0 0 0.000000 0.000000 1.512020 1XA 0 -0.38640 -0.38640 HL05 C2 2
57 1 1 0 0 0 0 0 0 0 0 0 0 1.642830 0.000000 -0.680355 1XA 0 -0.07140 -0.07140 HL05 CL3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.523080 -0.874413 -0.388074 1XA 0 0.23460 0.23460 HL05 H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.501178 0.903425 -0.353964 1XA 0 0.22310 0.22310 HL05 H5 5
57 2 1 0 0 0 0 0 0 0 0 0 0 0.610118 -1.525270 2.192440 1XA 0 -0.07140 -0.07140 HL05 CL6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.025110 0.129344 1.865820 1XA 0 0.22310 0.22310 HL05 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 0.617232 0.810632 1.900210 1XA 0 0.23460 0.23460 HL05 H8 8
12 HL08A CHLOROCYCLOBUTANE
57 2 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.09260 -0.09260 HL08 Cl1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.780440 1XA 0 -0.24920 -0.24920 HL08 C3 2
3 2 1 5 1 6 1 7 1 0 0 0 0 1.343590 0.000000 2.515360 1XA 0 -0.31430 -0.31430 HL08 C2 3
3 2 1 5 1 9 1 10 1 0 0 0 0 -0.374138 -1.290420 2.515300 1XA 0 -0.31440 -0.31440 HL08 C4 4
3 3 1 4 1 11 1 12 1 0 0 0 0 0.654718 -0.871266 3.590230 1XA 0 -0.34560 -0.34560 HL08 C5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 2.082890 -0.580434 1.957290 1XA 0 0.19020 0.19020 HL08 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.772940 0.963660 2.799150 1XA 0 0.18150 0.18150 HL08 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.627588 0.835467 2.097340 1XA 0 0.21750 0.21750 HL08 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.419230 -1.434490 2.799060 1XA 0 0.18150 0.18150 HL08 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.022429 -2.162100 1.957290 1XA 0 0.19020 0.19020 HL08 H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 0.195879 -0.260413 4.371960 1XA 0 0.17410 0.17410 HL08 H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 1.247410 -1.660250 4.057940 1XA 0 0.18100 0.18100 HL08 H12 12
12 HL08J CHLOROCYCLOBUTANE, PLANAR
57 2 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.09880 -0.09880 HL08 Cl1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.784540 1XA 0 -0.25230 -0.25230 HL08 C3 2
3 2 1 5 1 6 1 7 1 0 0 0 0 1.394310 0.000000 2.442090 1XA 0 -0.32520 -0.32520 HL08 C2 3
3 2 1 5 1 9 1 10 1 0 0 0 0 -0.323400 -1.356280 2.442110 1XA 0 -0.32520 -0.32520 HL08 C4 4
3 3 1 4 1 11 1 12 1 0 0 0 0 1.075170 -1.361670 3.104890 1XA 0 -0.33920 -0.33920 HL08 C5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 2.219030 -0.019019 1.726870 1XA 0 0.20020 0.20020 HL08 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.554110 0.832376 3.132530 1XA 0 0.18170 0.18170 HL08 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.649615 0.822693 2.086930 1XA 0 0.21960 0.21960 HL08 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.170130 -1.318660 3.132550 1XA 0 0.18170 0.18170 HL08 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.496202 -2.162920 1.726890 1XA 0 0.20020 0.20020 HL08 H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 1.061780 -1.344710 4.196910 1XA 0 0.17540 0.17540 HL08 H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 1.722030 -2.180920 2.784260 1XA 0 0.18200 0.18200 HL08 H12 12
11 HL09A 1-FLUOROPROPANE, ANTI
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.50190 -0.50190 HL09 C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.524870 1XA 0 -0.35160 -0.35160 HL09 C2 2
3 2 1 11 1 10 1 4 1 0 0 0 0 1.402870 0.000000 2.086250 1XA 0 0.12670 0.12670 HL09 C3 3
56 3 1 0 0 0 0 0 0 0 0 0 0 1.348920 -0.000617 3.483740 1XA 0 -0.42560 -0.42560 HL09 F1 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.508109 0.884446 -0.395380 1XA 0 0.16220 0.16220 HL09 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.508537 -0.884175 -0.395400 1XA 0 0.16220 0.16220 HL09 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.020050 -0.000205 -0.390437 1XA 0 0.17630 0.17630 HL09 H3 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.525248 0.879801 1.909100 1XA 0 0.17580 0.17580 HL09 H4 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.525365 -0.879707 1.909140 1XA 0 0.17580 0.17580 HL09 H5 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.958210 -0.889492 1.770400 1XA 0 0.15000 0.15000 HL09 H6 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.957820 0.889997 1.771160 1XA 0 0.15000 0.15000 HL09 H7 11
11 HL09B 1-FLUOROPROPANE, GAUCHE
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48790 -0.48790 HL09 C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.523390 1XA 0 -0.34880 -0.34880 HL09 C2 2
3 2 1 11 1 10 1 4 1 0 0 0 0 1.398840 0.000000 2.094470 1XA 0 0.11280 0.11280 HL09 C3 3
56 3 1 0 0 0 0 0 0 0 0 0 0 2.077900 -1.143560 1.655340 1XA 0 -0.42560 -0.42560 HL09 F1 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.494358 0.894822 -0.390019 1XA 0 0.15540 0.15540 HL09 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.534584 -0.873411 -0.377058 1XA 0 0.18640 0.18640 HL09 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.018340 -0.022006 -0.395455 1XA 0 0.16550 0.16550 HL09 H3 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.528436 0.879606 1.910050 1XA 0 0.15810 0.15810 HL09 H4 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.527929 -0.881457 1.901620 1XA 0 0.17490 0.17490 HL09 H5 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.967170 0.872765 1.755340 1XA 0 0.15060 0.15060 HL09 H6 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.392360 -0.016853 3.188760 1XA 0 0.15850 0.15850 HL09 H7 11
11 HL10A 1-CHLOROPROPANE, ANTI
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49080 -0.49080 HL10 C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.525830 1XA 0 -0.30840 -0.30840 HL10 C2 2
3 2 1 11 1 10 1 4 1 0 0 0 0 1.415810 0.000000 2.068410 1XA 0 -0.37950 -0.37950 HL10 C3 3
57 3 1 0 0 0 0 0 0 0 0 0 0 1.439170 -0.001543 3.856960 1XA 0 -0.10600 -0.10600 HL10 CL1 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.507557 0.884831 -0.395011 1XA 0 0.16330 0.16330 HL10 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.507572 -0.884837 -0.394973 1XA 0 0.16330 0.16330 HL10 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.021960 -0.000014 -0.387174 1XA 0 0.17700 0.17700 HL10 H3 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.529089 0.879209 1.905680 1XA 0 0.18200 0.18200 HL10 H4 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.528978 -0.879318 1.905580 1XA 0 0.18200 0.18200 HL10 H5 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.962610 -0.886071 1.741020 1XA 0 0.20860 0.20860 HL10 H6 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.962160 0.886887 1.742470 1XA 0 0.20860 0.20860 HL10 H7 11
11 HL10B 1-CHLOROPROPANE, GAUCHE
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48490 -0.48490 HL10 C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.522740 1XA 0 -0.31340 -0.31340 HL10 C2 2
3 2 1 11 1 10 1 4 1 0 0 0 0 1.389260 0.000000 2.133540 1XA 0 -0.37590 -0.37590 HL10 C3 3
57 3 1 0 0 0 0 0 0 0 0 0 0 2.287300 -1.504390 1.765070 1XA 0 -0.11480 -0.11480 HL10 CL1 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.539855 0.868395 -0.389077 1XA 0 0.15740 0.15740 HL10 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.477797 -0.900113 -0.391478 1XA 0 0.18930 0.18930 HL10 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.021290 0.037787 -0.386791 1XA 0 0.16790 0.16790 HL10 H3 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.510795 0.896904 1.894340 1XA 0 0.16980 0.16980 HL10 H4 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.556503 -0.862052 1.903730 1XA 0 0.18230 0.18230 HL10 H5 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.987720 0.827944 1.748380 1XA 0 0.20780 0.20780 HL10 H6 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.343120 0.076897 3.220670 1XA 0 0.21440 0.21440 HL10 H7 11
7 IM01A FORMAMIDINE, H-N=C-N CIS, N PUCKERED
25 6 1 5 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.86740 -0.86740 IM01 N1 1
2 1 1 7 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.385300 1XA 0 0.31130 0.31130 IM01 C2 2
25 2 2 4 1 0 0 0 0 0 0 0 0 0.995000 0.000000 2.193980 1XA 0 -0.67700 -0.67700 IM01 N3 3
43 3 1 0 0 0 0 0 0 0 0 0 0 1.881200 0.056401 1.677180 1XA 0 0.30200 0.30200 IM01 H4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 0.854037 0.308162 -0.450411 1XA 0 0.36890 0.36890 IM01 H5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.837839 0.345387 -0.449989 1XA 0 0.37430 0.37430 IM01 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.001990 -0.068722 1.811730 1XA 0 0.18790 0.18790 IM01 H7 7
7 IM01B FORMAMIDINE, H-N=C-N ANTI, N-PUCKERED
25 6 1 5 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.85100 -0.85100 IM01 N1 1
2 1 1 7 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.378350 1XA 0 0.29830 0.29830 IM01 C2 2
25 2 2 4 1 0 0 0 0 0 0 0 0 1.095460 0.000000 2.046470 1XA 0 -0.68690 -0.68690 IM01 N3 3
43 3 1 0 0 0 0 0 0 0 0 0 0 0.888848 -0.083022 3.042960 1XA 0 0.32180 0.32180 IM01 H4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 0.900094 0.238875 -0.402150 1XA 0 0.38290 0.38290 IM01 H5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.786390 0.445062 -0.453773 1XA 0 0.36510 0.36510 IM01 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.007330 -0.055936 1.806670 1XA 0 0.16970 0.16970 IM01 H7 7
7 IM01T FORMAMIDINE, H-N=C-N CIS, N PLANAR
25 6 1 5 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.90450 -0.90450 IM01 N1 1
2 1 1 7 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.371340 1XA 0 0.34060 0.34060 IM01 C2 2
25 2 2 4 1 0 0 0 0 0 0 0 0 0.992720 0.000000 2.185250 1XA 0 -0.69490 -0.69490 IM01 N3 3
43 3 1 0 0 0 0 0 0 0 0 0 0 1.881770 0.000123 1.671150 1XA 0 0.29770 0.29770 IM01 H4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 0.864213 0.000000 -0.521018 1XA 0 0.38460 0.38460 IM01 H5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.861611 0.000000 -0.521431 1XA 0 0.38950 0.38950 IM01 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.005080 -0.000011 1.795980 1XA 0 0.18690 0.18690 IM01 H7 7
8 IM02A N-METHYLFORMALDEHYDEIMINE, H-C-N=C CIS
2 8 1 7 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.12560 -0.12560 IM02 C1 1
25 1 2 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.276700 1XA 0 -0.39600 -0.39600 IM02 N2 2
3 2 1 6 1 5 1 4 1 0 0 0 0 1.303030 0.000000 1.923320 1XA 0 -0.30870 -0.30870 IM02 C3 3
41 3 1 0 0 0 0 0 0 0 0 0 0 1.374260 -0.881517 2.565760 1XA 0 0.17850 0.17850 IM02 H4 4
41 3 1 0 0 0 0 0 0 0 0 0 0 1.373880 0.882011 2.565210 1XA 0 0.17850 0.17850 IM02 H5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 2.145610 0.000012 1.215960 1XA 0 0.13940 0.13940 IM02 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.911957 -0.000454 -0.612426 1XA 0 0.15210 0.15210 IM02 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.951419 0.000385 -0.528925 1XA 0 0.18190 0.18190 IM02 H8 8
8 IM02T N-METHYLFORMALDEHYDEIMINE, H-C-N=C = 180
2 8 1 7 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.11720 -0.11720 IM02 C1 1
25 1 2 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.277430 1XA 0 -0.40730 -0.40730 IM02 N2 2
3 2 1 6 1 5 1 4 1 0 0 0 0 1.320710 0.000000 1.914580 1XA 0 -0.32390 -0.32390 IM02 C3 3
41 3 1 0 0 0 0 0 0 0 0 0 0 1.194050 0.000000 2.997510 1XA 0 0.18420 0.18420 IM02 H4 4
41 3 1 0 0 0 0 0 0 0 0 0 0 1.894390 0.888587 1.631380 1XA 0 0.16580 0.16580 IM02 H5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.894420 -0.888551 1.631320 1XA 0 0.16580 0.16580 IM02 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.905795 0.000000 -0.621675 1XA 0 0.14930 0.14930 IM02 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.954356 0.000000 -0.523838 1XA 0 0.18330 0.18330 IM02 H8 8
10 IM04A N-METHYLFORMAMIDINE, N-C=N-C CIS, N-PUCKERED
25 6 1 5 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.88330 -0.88330 IM04 N1 1
2 1 1 7 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.385120 1XA 0 0.30940 0.30940 IM04 C2 2
25 2 2 4 1 0 0 0 0 0 0 0 0 1.009290 0.000000 2.176800 1XA 0 -0.52160 -0.52160 IM04 N3 3
3 3 1 10 1 9 1 8 1 0 0 0 0 2.318480 -0.056737 1.538550 1XA 0 -0.33280 -0.33280 IM04 C4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 0.828639 -0.351946 -0.462345 1XA 0 0.38420 0.38420 IM04 H5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.860935 -0.287150 -0.446291 1XA 0 0.37420 0.37420 IM04 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.996892 0.066396 1.823050 1XA 0 0.19120 0.19120 IM04 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 3.088590 -0.029303 2.310030 1XA 0 0.18410 0.18410 IM04 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.479860 0.791993 0.860441 1XA 0 0.15750 0.15750 IM04 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.459640 -0.982102 0.960349 1XA 0 0.13680 0.13680 IM04 H10 10
10 IM04B N-METHYLFORMAMIDINE, N-C=N-C TRANS, N-PUCKERED
25 6 1 5 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.85940 -0.85940 IM04 N1 1
2 1 1 7 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.382510 1XA 0 0.31130 0.31130 IM04 C2 2
25 2 2 4 1 0 0 0 0 0 0 0 0 1.082890 0.000000 2.062010 1XA 0 -0.52150 -0.52150 IM04 N3 3
3 3 1 10 1 9 1 8 1 0 0 0 0 0.936827 0.123142 3.501500 1XA 0 -0.29470 -0.29470 IM04 C4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 0.900290 -0.251886 -0.394260 1XA 0 0.37910 0.37910 IM04 H5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.778078 -0.475790 -0.439113 1XA 0 0.36170 0.36170 IM04 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.004310 0.062935 1.826080 1XA 0 0.16490 0.16490 IM04 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 1.432210 -0.720956 3.989790 1XA 0 0.16470 0.16470 IM04 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.111674 0.154145 3.836530 1XA 0 0.12650 0.12650 IM04 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.433200 1.036600 3.842180 1XA 0 0.16730 0.16730 IM04 H10 10
10 IM04T N-METHYLFORMAMIDINE, N-C=N-C CIS, N-PLANAR
25 6 1 5 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.91840 -0.91840 IM04 N1 1
2 1 1 7 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.372160 1XA 0 0.33850 0.33850 IM04 C2 2
25 2 2 4 1 0 0 0 0 0 0 0 0 1.006950 0.000000 2.169280 1XA 0 -0.53720 -0.53720 IM04 N3 3
3 3 1 10 1 9 1 8 1 0 0 0 0 2.316500 0.000002 1.531740 1XA 0 -0.32960 -0.32960 IM04 C4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 0.856701 0.000000 -0.530131 1XA 0 0.39960 0.39960 IM04 H5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.865545 0.000000 -0.514740 1XA 0 0.38880 0.38880 IM04 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.000560 0.000000 1.806510 1XA 0 0.19170 0.19170 IM04 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 3.086350 0.000009 2.304190 1XA 0 0.18250 0.18250 IM04 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.470670 0.888760 0.902635 1XA 0 0.14210 0.14210 IM04 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.470670 -0.888763 0.902645 1XA 0 0.14210 0.14210 IM04 H10 10
9 IM05A GUANIDINE, N-PUCKERED
25 6 1 5 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.88310 -0.88310 IM05 N1 1
2 1 1 4 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.400150 1XA 0 0.69690 0.69690 IM05 C2 2
25 2 2 7 1 0 0 0 0 0 0 0 0 1.005420 0.000000 2.199110 1XA 0 -0.73700 -0.73700 IM05 N3 3
25 2 1 9 1 8 1 0 0 0 0 0 0 -1.299650 -0.017284 1.910120 1XA 0 -0.87140 -0.87140 IM05 N4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 0.902628 0.217849 -0.406436 1XA 0 0.36560 0.36560 IM05 H5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.732578 0.580052 -0.396263 1XA 0 0.37570 0.37570 IM05 H6 6
43 3 1 0 0 0 0 0 0 0 0 0 0 1.877370 0.137448 1.683290 1XA 0 0.30410 0.30410 IM05 H7 7
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.277600 -0.173429 2.912770 1XA 0 0.38400 0.38400 IM05 H8 8
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.900820 -0.688798 1.443090 1XA 0 0.36500 0.36500 IM05 H9 9
9 IM05T GUANIDINE, PLANAR
25 6 1 5 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.95790 -0.95790 IM05 N1 1
2 1 1 4 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.381890 1XA 0 0.82700 0.82700 IM05 C2 2
25 2 2 7 1 0 0 0 0 0 0 0 0 1.024410 0.000000 2.163990 1XA 0 -0.78350 -0.78350 IM05 N3 3
25 2 1 9 1 8 1 0 0 0 0 0 0 -1.258890 0.000000 1.932370 1XA 0 -0.93460 -0.93460 IM05 N4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 0.873576 0.000000 -0.499014 1XA 0 0.38920 0.38920 IM05 H5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.846752 0.000000 -0.544259 1XA 0 0.38280 0.38280 IM05 H6 6
43 3 1 0 0 0 0 0 0 0 0 0 0 1.888460 -0.000002 1.620730 1XA 0 0.29530 0.29530 IM05 H7 7
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.315400 0.000000 2.937380 1XA 0 0.40440 0.40440 IM05 H8 8
43 4 1 0 0 0 0 0 0 0 0 0 0 -2.105220 0.000000 1.391350 1XA 0 0.37730 0.37730 IM05 H9 9
12 IM06A N2-METHYLGUANIDINE, N-PUCKERED
25 4 1 2 2 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.59150 -0.59150 IM06 N1 1
2 1 2 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.283500 1XA 0 0.73800 0.73800 IM06 C2 2
25 2 1 7 1 6 1 0 0 0 0 0 0 1.098500 0.000000 2.144240 1XA 0 -0.90650 -0.90650 IM06 N3 3
3 1 1 12 1 11 1 10 1 0 0 0 0 1.284900 -0.149597 -0.662932 1XA 0 -0.32520 -0.32520 IM06 C4 4
25 2 1 9 1 8 1 0 0 0 0 0 0 -1.212720 0.006437 1.984940 1XA 0 -0.88060 -0.88060 IM06 N5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 1.978110 -0.242083 1.704830 1XA 0 0.38310 0.38310 IM06 H6 6
43 3 1 0 0 0 0 0 0 0 0 0 0 0.942487 -0.534137 2.992230 1XA 0 0.37710 0.37710 IM06 H7 7
43 5 1 0 0 0 0 0 0 0 0 0 0 -1.976610 0.149388 1.330820 1XA 0 0.38040 0.38040 IM06 H8 8
43 5 1 0 0 0 0 0 0 0 0 0 0 -1.232680 0.706847 2.721060 1XA 0 0.36090 0.36090 IM06 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.857690 -1.017950 -0.302430 1XA 0 0.12920 0.12920 IM06 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.110670 -0.295047 -1.730220 1XA 0 0.18290 0.18290 IM06 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 1.914650 0.742543 -0.547261 1XA 0 0.15210 0.15210 IM06 H12 12
12 IM06T N2-METHYLGUANADINE, PLANAR
25 4 1 2 2 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.63390 -0.63390 IM06 N1 1
2 1 2 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.288240 1XA 0 0.88010 0.88010 IM06 C2 2
25 2 1 7 1 6 1 0 0 0 0 0 0 1.106390 0.000000 2.112100 1XA 0 -0.97720 -0.97720 IM06 N3 3
3 1 1 12 1 11 1 10 1 0 0 0 0 1.300460 -0.000015 -0.641476 1XA 0 -0.31950 -0.31950 IM06 C4 4
25 2 1 9 1 8 1 0 0 0 0 0 0 -1.202070 0.000060 1.957860 1XA 0 -0.95330 -0.95330 IM06 N5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 2.030430 0.000000 1.715540 1XA 0 0.40560 0.40560 IM06 H6 6
43 3 1 0 0 0 0 0 0 0 0 0 0 1.032370 0.000000 3.115910 1XA 0 0.38290 0.38290 IM06 H7 7
43 5 1 0 0 0 0 0 0 0 0 0 0 -2.035740 0.000102 1.393510 1XA 0 0.40260 0.40260 IM06 H8 8
43 5 1 0 0 0 0 0 0 0 0 0 0 -1.282390 0.000064 2.959470 1XA 0 0.37630 0.37630 IM06 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.901270 0.889304 -0.393848 1XA 0 0.12960 0.12960 IM06 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.901430 -0.889071 -0.393313 1XA 0 0.12960 0.12960 IM06 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 1.155310 -0.000291 -1.723360 1XA 0 0.17730 0.17730 IM06 H12 12
9 IM07A BUTADIENE SCHIFF BASE, S-TRANS, HNCC C
2 2 2 5 1 6 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.38230 -0.38230 BSCH C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.341170 1XA 0 -0.19580 -0.19580 BSCH C2 2
2 2 1 4 2 9 1 0 0 0 0 0 0 1.237500 0.000000 2.124680 1XA 0 0.09680 0.09680 BSCH C3 3
25 3 2 7 1 0 0 0 0 0 0 0 0 1.347390 -0.000145 3.406970 1XA 0 -0.62460 -0.62460 BSCH N4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.929329 0.000340 -0.562532 1XA 0 0.19520 0.19520 BSCH H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.920117 -0.000310 -0.573707 1XA 0 0.19920 0.19920 BSCH H6 6
43 4 1 0 0 0 0 0 0 0 0 0 0 0.410900 0.000020 3.833690 1XA 0 0.32030 0.32030 BSCH H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.939854 -0.000291 1.892710 1XA 0 0.19950 0.19950 BSCH H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.169460 -0.000099 1.551440 1XA 0 0.19180 0.19180 BSCH H9 9
9 IM07B BUTADIENE SCHIFF BASE, S-CIS, HNCC T
2 2 2 5 1 6 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.35000 -0.35000 BSCH C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.340400 1XA 0 -0.20890 -0.20890 BSCH C2 2
2 2 1 4 2 9 1 0 0 0 0 0 0 1.235920 0.000000 2.141850 1XA 0 0.07980 0.07980 BSCH C3 3
25 3 2 7 1 0 0 0 0 0 0 0 0 2.396580 -0.000317 1.585650 1XA 0 -0.62510 -0.62510 BSCH N4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.935810 0.000182 -0.548718 1XA 0 0.22510 0.22510 BSCH H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.923897 -0.000062 -0.567704 1XA 0 0.18630 0.18630 BSCH H6 6
43 4 1 0 0 0 0 0 0 0 0 0 0 3.126160 -0.000409 2.305470 1XA 0 0.32930 0.32930 BSCH H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.939065 -0.000213 1.888810 1XA 0 0.19120 0.19120 BSCH H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.096660 0.000024 3.230480 1XA 0 0.17230 0.17230 BSCH H9 9
20 KT02A EQ 2-METHOXY-TETRAHYDROPYRAN, ME-O-C-C ANTI
16 2 1 6 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.65750 -0.65750 2MEP O1 1
3 1 1 3 1 7 1 9 1 0 0 0 0 0.000000 0.000000 1.424310 1XA 0 0.51470 0.51470 2MEP C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.414980 0.000000 1.960400 1XA 0 -0.34060 -0.34060 2MEP C3 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.178830 1.207910 1.418850 1XA 0 -0.34180 -0.34180 2MEP C4 4
3 4 1 6 1 14 1 15 1 0 0 0 0 2.067670 1.263700 -0.103137 1XA 0 -0.32710 -0.32710 2MEP C5 5
3 5 1 1 1 16 1 17 1 0 0 0 0 0.606192 1.185620 -0.514674 1XA 0 -0.00650 -0.00650 2MEP C6 6
16 2 1 8 1 0 0 0 0 0 0 0 0 -0.640103 -1.153650 1.862620 1XA 0 -0.63850 -0.63850 2MEP O7 7
3 7 1 18 1 19 1 20 1 0 0 0 0 -2.007340 -1.209650 1.461150 1XA 0 -0.17060 -0.17060 2MEP C8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.551557 0.901621 1.766760 1XA 0 0.12410 0.12410 2MEP H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.879530 -0.934319 1.628350 1XA 0 0.18440 0.18440 2MEP H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.387980 -0.005621 3.055000 1XA 0 0.17740 0.17740 2MEP H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.227110 1.169980 1.733060 1XA 0 0.17420 0.17420 2MEP H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.755660 2.127030 1.845640 1XA 0 0.15470 0.15470 2MEP H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 2.598030 0.413529 -0.546416 1XA 0 0.17340 0.17340 2MEP H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 2.520720 2.180610 -0.498858 1XA 0 0.16350 0.16350 2MEP H15 15
41 6 1 0 0 0 0 0 0 0 0 0 0 0.487825 1.131840 -1.599650 1XA 0 0.18070 0.18070 2MEP H16 16
41 6 1 0 0 0 0 0 0 0 0 0 0 0.061018 2.073570 -0.153404 1XA 0 0.14160 0.14160 2MEP H17 17
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.541460 -0.303101 1.774140 1XA 0 0.13870 0.13870 2MEP H18 18
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.098180 -1.324980 0.379300 1XA 0 0.18120 0.18120 2MEP H19 19
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.435810 -2.075120 1.966240 1XA 0 0.17410 0.17410 2MEP H20 20
20 KT02B AX 2-METHOXY-TETRAHYDROPYRAN, ME-O-C-C ANTI
16 2 1 6 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.65810 -0.65810 2MEP O1 1
3 1 1 3 1 7 1 9 1 0 0 0 0 0.000000 0.000000 1.417770 1XA 0 0.45380 0.45380 2MEP C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.406910 0.000000 1.987730 1XA 0 -0.32730 -0.32730 2MEP C3 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.209820 1.173700 1.434090 1XA 0 -0.33240 -0.33240 2MEP C4 4
3 4 1 6 1 14 1 15 1 0 0 0 0 2.143930 1.160670 -0.090986 1XA 0 -0.33480 -0.33480 2MEP C5 5
3 5 1 1 1 16 1 17 1 0 0 0 0 0.695163 1.131180 -0.546366 1XA 0 -0.00480 -0.00480 2MEP C6 6
16 2 1 8 1 0 0 0 0 0 0 0 0 -0.658968 1.128250 1.945670 1XA 0 -0.63850 -0.63850 2MEP O7 7
3 7 1 18 1 19 1 20 1 0 0 0 0 -2.029120 1.183190 1.560360 1XA 0 -0.17150 -0.17150 2MEP C8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.549540 -0.915425 1.681830 1XA 0 0.16550 0.16550 2MEP H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.882060 -0.945769 1.703700 1XA 0 0.16630 0.16630 2MEP H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.345230 0.032708 3.080030 1XA 0 0.17910 0.17910 2MEP H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.248260 1.120410 1.778420 1XA 0 0.16620 0.16620 2MEP H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.788510 2.110620 1.813280 1XA 0 0.18220 0.18220 2MEP H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 2.652120 0.269016 -0.476987 1XA 0 0.16500 0.16500 2MEP H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 2.646830 2.036910 -0.517356 1XA 0 0.16280 0.16280 2MEP H15 15
41 6 1 0 0 0 0 0 0 0 0 0 0 0.611611 1.017760 -1.629810 1XA 0 0.17410 0.17410 2MEP H16 16
41 6 1 0 0 0 0 0 0 0 0 0 0 0.185478 2.057630 -0.252796 1XA 0 0.16210 0.16210 2MEP H17 17
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.138140 1.326730 0.482189 1XA 0 0.16870 0.16870 2MEP H18 18
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.551190 0.261959 1.848850 1XA 0 0.14680 0.14680 2MEP H19 19
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.463570 2.028850 2.093690 1XA 0 0.17470 0.17470 2MEP H20 20
13 KT03A 2,4-DIOXAPENTANE GAUCHE+,GAUCHE+
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.17820 -0.17820 KTO3 C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.424660 1XA 0 -0.62070 -0.62070 KTO3 O2 2
3 2 1 4 1 9 1 10 1 0 0 0 0 1.302500 0.000000 1.948440 1XA 0 0.28600 0.28600 KTO3 C3 3
16 3 1 5 1 0 0 0 0 0 0 0 0 2.029860 1.162360 1.647260 1XA 0 -0.62070 -0.62070 KTO3 O4 4
3 4 1 11 1 12 1 13 1 0 0 0 0 1.457520 2.318940 2.250940 1XA 0 -0.17820 -0.17820 KTO3 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.451021 0.911810 -0.400673 1XA 0 0.16980 0.16980 KTO3 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.548084 -0.867746 -0.389166 1XA 0 0.14710 0.14710 KTO3 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.043490 -0.062942 -0.307515 1XA 0 0.17730 0.17730 KTO3 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.896000 -0.824856 1.534240 1XA 0 0.16170 0.16170 KTO3 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.175690 -0.118282 3.032010 1XA 0 0.16170 0.16170 KTO3 H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 0.456101 2.520360 1.861120 1XA 0 0.16980 0.16980 KTO3 H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 1.397020 2.199750 3.340410 1XA 0 0.14710 0.14710 KTO3 H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 2.121230 3.149980 2.013740 1XA 0 0.17730 0.17730 KTO3 H13 13
13 KT03B 2,4 DIOXAPENTANE ANTI,GAUCHE
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.17540 -0.17540 KTO3 C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.416850 1XA 0 -0.61910 -0.61910 KTO3 O2 2
3 2 1 4 1 9 1 10 1 0 0 0 0 1.316400 0.000000 1.930500 1XA 0 0.31880 0.31880 KTO3 C3 3
16 3 1 5 1 0 0 0 0 0 0 0 0 1.275710 -0.090517 3.313300 1XA 0 -0.61040 -0.61040 KTO3 O4 4
3 4 1 11 1 12 1 13 1 0 0 0 0 0.729859 -1.329460 3.758240 1XA 0 -0.17450 -0.17450 KTO3 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.497220 0.892359 -0.403453 1XA 0 0.14880 0.14880 KTO3 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.498642 -0.891734 -0.404107 1XA 0 0.14630 0.14630 KTO3 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.043550 0.000843 -0.312917 1XA 0 0.18520 0.18520 KTO3 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.827510 0.942722 1.694740 1XA 0 0.16000 0.16000 KTO3 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.879750 -0.845937 1.490430 1XA 0 0.12330 0.12330 KTO3 H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.331533 -1.405700 3.513420 1XA 0 0.18080 0.18080 KTO3 H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 1.266720 -2.174430 3.307160 1XA 0 0.13920 0.13920 KTO3 H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 0.864711 -1.350550 4.839190 1XA 0 0.17680 0.17680 KTO3 H13 13
20 KT04A 2,5-DIMETHYL-1,3-DIOXANE (5-EQ)
3 2 1 6 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.00580 0.00580 DIOX C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.427260 1XA 0 -0.64390 -0.64390 DIOX O2 2
3 2 1 4 1 8 1 11 1 0 0 0 0 1.322400 0.000000 1.926280 1XA 0 0.46660 0.46660 DIOX C3 3
16 3 1 5 1 0 0 0 0 0 0 0 0 2.037370 -1.149310 1.519450 1XA 0 -0.64400 -0.64400 DIOX O4 4
3 4 1 6 1 12 1 13 1 0 0 0 0 2.135520 -1.204870 0.096588 1XA 0 0.00590 0.00590 DIOX C5 5
3 5 1 1 1 7 1 14 1 0 0 0 0 0.753956 -1.205930 -0.541672 1XA 0 -0.19880 -0.19880 DIOX C6 6
3 6 1 15 1 16 1 17 1 0 0 0 0 0.831291 -1.190090 -2.061680 1XA 0 -0.49880 -0.49880 DIOX C7 7
3 3 1 18 1 19 1 20 1 0 0 0 0 1.248860 -0.009726 3.427760 1XA 0 -0.49050 -0.49050 DIOX C8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.465013 0.928405 -0.374113 1XA 0 0.14070 0.14070 DIOX H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.049680 -0.005160 -0.306175 1XA 0 0.18160 0.18160 DIOX H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.845410 0.895766 1.537870 1XA 0 0.13420 0.13420 DIOX H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 2.692810 -2.116100 -0.136827 1XA 0 0.18170 0.18170 DIOX H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 2.714660 -0.340743 -0.272717 1XA 0 0.14060 0.14060 DIOX H13 13
41 6 1 0 0 0 0 0 0 0 0 0 0 0.230573 -2.105500 -0.197567 1XA 0 0.18780 0.18780 DIOX H14 14
41 7 1 0 0 0 0 0 0 0 0 0 0 1.351200 -0.294302 -2.417380 1XA 0 0.16010 0.16010 DIOX H15 15
41 7 1 0 0 0 0 0 0 0 0 0 0 1.371470 -2.064240 -2.437280 1XA 0 0.17160 0.17160 DIOX H16 16
41 7 1 0 0 0 0 0 0 0 0 0 0 -0.168287 -1.197550 -2.506240 1XA 0 0.17160 0.17160 DIOX H17 17
41 8 1 0 0 0 0 0 0 0 0 0 0 0.702882 0.866944 3.780460 1XA 0 0.17080 0.17080 DIOX H18 18
41 8 1 0 0 0 0 0 0 0 0 0 0 0.724402 -0.912672 3.744190 1XA 0 0.18610 0.18610 DIOX H19 19
41 8 1 0 0 0 0 0 0 0 0 0 0 2.254990 -0.010160 3.850450 1XA 0 0.17080 0.17080 DIOX H20 20
20 KT04B 2,5-DIMETHYL-1,3-DIOXANE (5-AXIAL)
3 2 1 6 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.01120 -0.01120 DIOX C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.429590 1XA 0 -0.64240 -0.64240 DIOX O2 2
3 2 1 4 1 8 1 11 1 0 0 0 0 1.324120 0.000000 1.925840 1XA 0 0.46910 0.46910 DIOX C3 3
16 3 1 5 1 0 0 0 0 0 0 0 0 2.039200 -1.149270 1.516590 1XA 0 -0.64250 -0.64250 DIOX O4 4
3 4 1 6 1 12 1 13 1 0 0 0 0 2.131780 -1.201480 0.090902 1XA 0 -0.01120 -0.01120 DIOX C5 5
3 5 1 1 1 7 1 14 1 0 0 0 0 0.738593 -1.224840 -0.529019 1XA 0 -0.19760 -0.19760 DIOX C6 6
3 6 1 15 1 16 1 17 1 0 0 0 0 -0.001378 -2.512420 -0.188474 1XA 0 -0.47930 -0.47930 DIOX C7 7
3 3 1 18 1 19 1 20 1 0 0 0 0 1.255210 -0.008685 3.427440 1XA 0 -0.48990 -0.48990 DIOX C8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.474864 0.923872 -0.369128 1XA 0 0.14990 0.14990 DIOX H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.050600 0.006365 -0.302114 1XA 0 0.18210 0.18210 DIOX H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.845550 0.895769 1.535290 1XA 0 0.13550 0.13550 DIOX H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 2.698650 -2.106700 -0.142032 1XA 0 0.18210 0.18210 DIOX H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 2.700030 -0.330340 -0.274433 1XA 0 0.14990 0.14990 DIOX H13 13
41 6 1 0 0 0 0 0 0 0 0 0 0 0.839261 -1.128530 -1.619440 1XA 0 0.16350 0.16350 DIOX H14 14
41 7 1 0 0 0 0 0 0 0 0 0 0 -0.102164 -2.609150 0.893173 1XA 0 0.19830 0.19830 DIOX H15 15
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.001720 -2.516740 -0.631791 1XA 0 0.15790 0.15790 DIOX H16 16
41 7 1 0 0 0 0 0 0 0 0 0 0 0.540114 -3.385150 -0.565814 1XA 0 0.15790 0.15790 DIOX H17 17
41 8 1 0 0 0 0 0 0 0 0 0 0 0.709349 0.867692 3.781050 1XA 0 0.17140 0.17140 DIOX H18 18
41 8 1 0 0 0 0 0 0 0 0 0 0 0.732516 -0.911726 3.746850 1XA 0 0.18500 0.18500 DIOX H19 19
41 8 1 0 0 0 0 0 0 0 0 0 0 2.262580 -0.007898 3.847270 1XA 0 0.17140 0.17140 DIOX H20 20
10 KT05A METHOXYMETHANOL, COCO G+, HOCO G+
3 8 1 7 1 6 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.17910 -0.17910 KT05 C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.425040 1XA 0 -0.61890 -0.61890 KT05 O2 2
3 2 1 10 1 9 1 4 1 0 0 0 0 1.299110 0.000000 1.954130 1XA 0 0.27290 0.27290 KT05 C3 3
16 3 1 5 1 0 0 0 0 0 0 0 0 2.019060 1.176570 1.662830 1XA 0 -0.73400 -0.73400 KT05 O4 4
42 4 1 0 0 0 0 0 0 0 0 0 0 1.525380 1.910770 2.068230 1XA 0 0.43970 0.43970 KT05 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.465407 0.904525 -0.399570 1XA 0 0.17160 0.17160 KT05 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.534114 -0.876603 -0.388563 1XA 0 0.14720 0.14720 KT05 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.044220 -0.046761 -0.307589 1XA 0 0.17780 0.17780 KT05 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.902590 -0.813112 1.533760 1XA 0 0.15890 0.15890 KT05 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.167310 -0.142898 3.031580 1XA 0 0.16400 0.16400 KT05 H10 10
10 KT05B METHOXYMETHANOL, COCO G+, HOCO G-
3 8 1 7 1 6 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.18610 -0.18610 KT05 C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.417850 1XA 0 -0.60050 -0.60050 KT05 O2 2
3 2 1 10 1 9 1 4 1 0 0 0 0 1.296420 0.000000 1.957080 1XA 0 0.27750 0.27750 KT05 C3 3
16 3 1 5 1 0 0 0 0 0 0 0 0 2.031130 1.174940 1.699460 1XA 0 -0.73260 -0.73260 KT05 O4 4
42 4 1 0 0 0 0 0 0 0 0 0 0 2.435790 1.096880 0.820657 1XA 0 0.43970 0.43970 KT05 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.357072 0.953589 -0.404229 1XA 0 0.15550 0.15550 KT05 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.618853 -0.817275 -0.398328 1XA 0 0.13760 0.13760 KT05 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.032640 -0.150680 -0.312743 1XA 0 0.18810 0.18810 KT05 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.848030 -0.884529 1.597220 1XA 0 0.13320 0.13320 KT05 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.162900 -0.050792 3.036370 1XA 0 0.18740 0.18740 KT05 H10 10
11 NC03A N-ETHYLAMINE CATION
3 6 1 5 1 4 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.52690 -0.52690 NC03 C1 1
3 1 1 8 1 7 1 3 1 0 0 0 0 0.000000 0.000000 1.512690 1XA 0 -0.21620 -0.21620 NC03 C2 2
32 2 1 11 1 10 1 9 1 0 0 0 0 1.425510 0.000000 2.034320 1XA 0 -0.85700 -0.85700 NC03 N3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.034130 0.000115 -0.349200 1XA 0 0.25240 0.25240 NC03 H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.484830 0.891068 -0.405943 1XA 0 0.20880 0.20880 NC03 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.484645 -0.891185 -0.405913 1XA 0 0.20880 0.20880 NC03 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.475033 -0.887483 1.931560 1XA 0 0.26180 0.26180 NC03 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.475042 0.887489 1.931540 1XA 0 0.26180 0.26180 NC03 H8 8
44 3 1 0 0 0 0 0 0 0 0 0 0 1.462260 0.000077 3.062310 1XA 0 0.47340 0.47340 NC03 H9 9
44 3 1 0 0 0 0 0 0 0 0 0 0 1.940140 -0.827730 1.705980 1XA 0 0.46660 0.46660 NC03 H10 10
44 3 1 0 0 0 0 0 0 0 0 0 0 1.940180 0.827648 1.705850 1XA 0 0.46660 0.46660 NC03 H11 11
11 NC03T N-ETHYLAMINE CATION, H11-N3-C2-C1=0
3 6 1 5 1 4 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.54310 -0.54310 NC03 C1 1
3 1 1 8 1 7 1 3 1 0 0 0 0 0.000000 0.000000 1.513670 1XA 0 -0.19010 -0.19010 NC03 C2 2
32 2 1 11 1 10 1 9 1 0 0 0 0 1.438980 0.000000 2.047940 1XA 0 -0.87990 -0.87990 NC03 N3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.034620 0.000000 -0.349215 1XA 0 0.25220 0.25220 NC03 H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.483589 0.893112 -0.403286 1XA 0 0.21190 0.21190 NC03 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.483589 -0.893112 -0.403286 1XA 0 0.21190 0.21190 NC03 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.482369 -0.885425 1.926650 1XA 0 0.26030 0.26030 NC03 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.482369 0.885425 1.926650 1XA 0 0.26030 0.26030 NC03 H8 8
44 3 1 0 0 0 0 0 0 0 0 0 0 1.637950 0.825672 2.626260 1XA 0 0.47270 0.47270 NC03 H9 9
44 3 1 0 0 0 0 0 0 0 0 0 0 1.637950 -0.825672 2.626260 1XA 0 0.47270 0.47270 NC03 H10 10
44 3 1 0 0 0 0 0 0 0 0 0 0 2.119460 0.000000 1.276950 1XA 0 0.47080 0.47080 NC03 H11 11
14 NC05A PROPLYAMINE CATION, GAUCHE
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.52460 -0.52460 NC05 C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.526590 1XA 0 -0.35530 -0.35530 NC05 C2 2
3 2 1 11 1 10 1 4 1 0 0 0 0 1.386630 0.000000 2.142680 1XA 0 -0.21340 -0.21340 NC05 C3 3
32 3 1 14 1 13 1 12 1 0 0 0 0 2.142540 1.255960 1.747730 1XA 0 -0.86460 -0.86460 NC05 N4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.376607 0.935127 -0.428763 1XA 0 0.15220 0.15220 NC05 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.591078 -0.829571 -0.397927 1XA 0 0.19700 0.19700 NC05 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.019080 -0.114804 -0.372520 1XA 0 0.23860 0.23860 NC05 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.496346 -0.902819 1.895410 1XA 0 0.24290 0.24290 NC05 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.580124 0.843399 1.919150 1XA 0 0.20260 0.20260 NC05 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.991870 -0.837777 1.791120 1XA 0 0.25580 0.25580 NC05 H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.362080 -0.009415 3.233580 1XA 0 0.26120 0.26120 NC05 H11 11
44 4 1 0 0 0 0 0 0 0 0 0 0 3.088380 1.281200 2.150630 1XA 0 0.47240 0.47240 NC05 H12 12
44 4 1 0 0 0 0 0 0 0 0 0 0 2.236480 1.322460 0.726332 1XA 0 0.47020 0.47020 NC05 H13 13
44 4 1 0 0 0 0 0 0 0 0 0 0 1.647330 2.099750 2.065000 1XA 0 0.46470 0.46470 NC05 H14 14
14 NC05B N-PROPYLAMINE CATION, ANTI
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.50190 -0.50190 NC05 C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.527510 1XA 0 -0.35220 -0.35220 NC05 C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.420230 0.000000 2.058380 1XA 0 -0.20500 -0.20500 NC05 C3 3
32 3 1 12 1 13 1 14 1 0 0 0 0 1.418640 0.000017 3.576690 1XA 0 -0.86310 -0.86310 NC05 N4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.500035 0.886979 -0.395897 1XA 0 0.19290 0.19290 NC05 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.500380 -0.886782 -0.395900 1XA 0 0.19290 0.19290 NC05 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.025500 -0.000196 -0.371795 1XA 0 0.22200 0.22200 NC05 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.532791 -0.883796 1.896970 1XA 0 0.19840 0.19840 NC05 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.532792 0.883796 1.896970 1XA 0 0.19840 0.19840 NC05 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.975780 0.888504 1.752760 1XA 0 0.25660 0.25660 NC05 H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.975780 -0.888516 1.752790 1XA 0 0.25660 0.25660 NC05 H11 11
44 4 1 0 0 0 0 0 0 0 0 0 0 2.369850 -0.000062 3.968660 1XA 0 0.47280 0.47280 NC05 H12 12
44 4 1 0 0 0 0 0 0 0 0 0 0 0.931299 0.827644 3.944320 1XA 0 0.46580 0.46580 NC05 H13 13
44 4 1 0 0 0 0 0 0 0 0 0 0 0.931151 -0.827512 3.944340 1XA 0 0.46580 0.46580 NC05 H14 14
16 NC07A ETHYLGUANIDINE CATION, C-C-N=C ANTI
3 9 1 8 1 7 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.53260 -0.53260 NC07 C1 1
3 1 1 11 1 10 1 3 1 0 0 0 0 0.000000 0.000000 1.517910 1XA 0 -0.14350 -0.14350 NC07 C2 2
31 2 1 16 1 4 2 0 0 0 0 0 0 1.386100 0.000000 2.008430 1XA 0 -0.81290 -0.81290 NC07 N3 3
2 3 2 6 1 5 1 0 0 0 0 0 0 1.736930 -0.000059 3.291020 1XA 0 1.07610 1.07610 NC07 C4 4
25 4 1 13 1 12 1 0 0 0 0 0 0 0.798500 -0.000083 4.242480 1XA 0 -0.93200 -0.93200 NC07 N5 5
25 4 1 15 1 14 1 0 0 0 0 0 0 3.029470 -0.000096 3.641580 1XA 0 -0.93210 -0.93210 NC07 N6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.028960 0.000002 -0.363256 1XA 0 0.22730 0.22730 NC07 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.493998 -0.891703 -0.392609 1XA 0 0.20040 0.20040 NC07 H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.494000 0.891702 -0.392610 1XA 0 0.20040 0.20040 NC07 H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.510697 0.891612 1.896680 1XA 0 0.21380 0.21380 NC07 H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.510695 -0.891614 1.896680 1XA 0 0.21380 0.21380 NC07 H11 11
43 5 1 0 0 0 0 0 0 0 0 0 0 -0.185344 -0.000018 4.013140 1XA 0 0.45810 0.45810 NC07 H12 12
43 5 1 0 0 0 0 0 0 0 0 0 0 1.041330 -0.000154 5.224060 1XA 0 0.44440 0.44440 NC07 H13 13
43 6 1 0 0 0 0 0 0 0 0 0 0 3.765870 -0.000120 2.948930 1XA 0 0.44380 0.44380 NC07 H14 14
43 6 1 0 0 0 0 0 0 0 0 0 0 3.316800 -0.000102 4.610930 1XA 0 0.44360 0.44360 NC07 H15 15
44 3 1 0 0 0 0 0 0 0 0 0 0 2.123890 0.000043 1.312530 1XA 0 0.43140 0.43140 NC07 H16 16
16 NC07B ETHYLGUANIDINE CATION, C-C-N=C GAUCHE
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49320 -0.49320 NC07 C1 1
3 1 1 3 1 10 1 11 1 0 0 0 0 0.000000 0.000000 1.521720 1XA 0 -0.17610 -0.17610 NC07 C2 2
31 2 1 4 2 16 1 0 0 0 0 0 0 1.354520 0.000000 2.095400 1XA 0 -0.78710 -0.78710 NC07 N3 3
2 3 2 5 1 6 1 0 0 0 0 0 0 2.070580 -1.084200 2.378950 1XA 0 1.03890 1.03890 NC07 C4 4
25 4 1 12 1 13 1 0 0 0 0 0 0 1.668150 -2.296710 1.983980 1XA 0 -0.92290 -0.92290 NC07 N5 5
25 4 1 14 1 15 1 0 0 0 0 0 0 3.201220 -0.974891 3.090540 1XA 0 -0.92350 -0.92350 NC07 N6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.028830 0.023792 -0.366741 1XA 0 0.21860 0.21860 NC07 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.485605 -0.887693 -0.413908 1XA 0 0.16690 0.16690 NC07 H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.518514 0.879037 -0.387807 1XA 0 0.20160 0.20160 NC07 H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.494197 0.892618 1.909500 1XA 0 0.24130 0.24130 NC07 H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.535308 -0.858058 1.936700 1XA 0 0.21600 0.21600 NC07 H11 11
43 5 1 0 0 0 0 0 0 0 0 0 0 0.967006 -2.412730 1.265540 1XA 0 0.45380 0.45380 NC07 H12 12
43 5 1 0 0 0 0 0 0 0 0 0 0 2.060320 -3.135050 2.392730 1XA 0 0.44590 0.44590 NC07 H13 13
43 6 1 0 0 0 0 0 0 0 0 0 0 3.414690 -0.136708 3.614980 1XA 0 0.44410 0.44410 NC07 H14 14
43 6 1 0 0 0 0 0 0 0 0 0 0 3.886430 -1.718890 3.105510 1XA 0 0.44380 0.44380 NC07 H15 15
44 3 1 0 0 0 0 0 0 0 0 0 0 1.815060 0.897351 2.207090 1XA 0 0.43190 0.43190 NC07 H16 16
11 NC11A N-METHYLFORMAMIDINE CATION, C-N-C=N CIS
2 5 1 4 2 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.47730 0.47730 NC11 C1 1
25 1 1 6 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.310780 1XA 0 -0.70000 -0.70000 NC11 N2 2
3 2 1 9 1 8 1 7 1 0 0 0 0 1.209680 0.000000 2.138280 1XA 0 -0.34850 -0.34850 NC11 C3 3
31 1 2 11 1 10 1 0 0 0 0 0 0 1.090320 0.000000 -0.741914 1XA 0 -0.84830 -0.84830 NC11 N4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.957258 0.000000 -0.511975 1XA 0 0.31440 0.31440 NC11 H5 5
43 2 1 0 0 0 0 0 0 0 0 0 0 -0.905139 0.000000 1.770440 1XA 0 0.45770 0.45770 NC11 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 0.906986 0.000001 3.182750 1XA 0 0.25860 0.25860 NC11 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.798910 0.898308 1.940610 1XA 0 0.23250 0.23250 NC11 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.798910 -0.898309 1.940610 1XA 0 0.23250 0.23250 NC11 H9 9
44 4 1 0 0 0 0 0 0 0 0 0 0 2.026000 0.000000 -0.349912 1XA 0 0.46060 0.46060 NC11 H10 10
44 4 1 0 0 0 0 0 0 0 0 0 0 1.015530 0.000000 -1.752870 1XA 0 0.46330 0.46330 NC11 H11 11
11 NC11B N-METHYLFORMAMIDINE CATION, C-N-C=N TRANS
2 2 1 4 2 5 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.49670 0.49670 NC11 C1 1
25 1 1 3 1 6 1 0 0 0 0 0 0 0.000000 0.000000 1.308830 1XA 0 -0.70370 -0.70370 NC11 N2 2
3 2 1 7 1 8 1 9 1 0 0 0 0 1.216960 0.000000 2.133430 1XA 0 -0.31900 -0.31900 NC11 C3 3
31 1 2 10 1 11 1 0 0 0 0 0 0 -1.077050 -0.000380 -0.762938 1XA 0 -0.85150 -0.85150 NC11 N4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.963292 -0.000122 -0.501535 1XA 0 0.30810 0.30810 NC11 H5 5
43 2 1 0 0 0 0 0 0 0 0 0 0 -0.890722 0.000749 1.804030 1XA 0 0.44220 0.44220 NC11 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.229400 -0.894058 2.756470 1XA 0 0.24550 0.24550 NC11 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.228760 0.893197 2.757700 1XA 0 0.24550 0.24550 NC11 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.088060 0.000728 1.479510 1XA 0 0.22220 0.22220 NC11 H9 9
44 4 1 0 0 0 0 0 0 0 0 0 0 -2.021640 -0.000132 -0.390498 1XA 0 0.45200 0.45200 NC11 H10 10
44 4 1 0 0 0 0 0 0 0 0 0 0 -0.983222 -0.000679 -1.772230 1XA 0 0.46200 0.46200 NC11 H11 11
13 NH02A ANTI-PROPYLAMINE
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48490 -0.48490 PROP C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.525240 1XA 0 -0.31350 -0.31350 PROP C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.409810 0.000000 2.113980 1XA 0 -0.12270 -0.12270 PROP C3 3
26 3 1 12 1 13 1 0 0 0 0 0 0 1.494770 0.001318 3.575450 1XA 0 -0.82580 -0.82580 PROP N4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.514000 0.883496 -0.389782 1XA 0 0.15880 0.15880 PROP H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.513906 -0.883549 -0.389789 1XA 0 0.15880 0.15880 PROP H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.016920 0.000051 -0.400773 1XA 0 0.16480 0.16480 PROP H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.540465 -0.878934 1.898330 1XA 0 0.14680 0.14680 PROP H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.540393 0.878993 1.898300 1XA 0 0.14680 0.14680 PROP H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.956970 0.876605 1.749170 1XA 0 0.16000 0.16000 PROP H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.956370 -0.877645 1.750770 1XA 0 0.16000 0.16000 PROP H11 11
43 4 1 0 0 0 0 0 0 0 0 0 0 1.000750 0.814303 3.940070 1XA 0 0.32540 0.32540 PROP H12 12
43 4 1 0 0 0 0 0 0 0 0 0 0 1.001030 -0.811193 3.941510 1XA 0 0.32540 0.32540 PROP H13 13
13 NH02B GAUCHE-PROPYLAMINE
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48520 -0.48520 PROP C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.524480 1XA 0 -0.31280 -0.31280 PROP C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.404520 0.000000 2.131780 1XA 0 -0.13030 -0.13030 PROP C3 3
26 3 1 12 1 13 1 0 0 0 0 0 0 2.244470 -1.161360 1.834150 1XA 0 -0.83020 -0.83020 PROP N4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.533016 0.873481 -0.388666 1XA 0 0.15830 0.15830 PROP H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.484990 -0.895031 -0.399082 1XA 0 0.14780 0.14780 PROP H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.017950 0.024689 -0.397461 1XA 0 0.16710 0.16710 PROP H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.547071 -0.876533 1.895190 1XA 0 0.14670 0.14670 PROP H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.542419 0.880594 1.890390 1XA 0 0.15600 0.15600 PROP H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.329000 0.077839 3.221840 1XA 0 0.16560 0.16560 PROP H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.946530 0.890902 1.793520 1XA 0 0.15910 0.15910 PROP H11 11
43 4 1 0 0 0 0 0 0 0 0 0 0 1.757110 -2.013130 2.109770 1XA 0 0.32520 0.32520 PROP H12 12
43 4 1 0 0 0 0 0 0 0 0 0 0 2.396600 -1.232570 0.830242 1XA 0 0.33270 0.33270 PROP H13 13
13 NH03A ISOPROPYLAMINE - C1 (H-C-N-LP GAUCHE)
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47760 -0.47760 ISOP C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.527850 1XA 0 0.01410 0.01410 ISOP C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.416900 0.000000 2.081810 1XA 0 -0.46760 -0.46760 ISOP C3 3
26 2 1 12 1 13 1 0 0 0 0 0 0 -0.729101 1.126270 2.122910 1XA 0 -0.82100 -0.82100 ISOP N4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.504662 0.896482 -0.376910 1XA 0 0.14770 0.14770 ISOP H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.518859 -0.875398 -0.403518 1XA 0 0.15860 0.15860 ISOP H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.022520 -0.003271 -0.390752 1XA 0 0.15290 0.15290 ISOP H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.505360 -0.909679 1.874870 1XA 0 0.16170 0.16170 ISOP H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.980730 -0.866058 1.724440 1XA 0 0.15590 0.15590 ISOP H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.948950 0.902722 1.760910 1XA 0 0.14490 0.14490 ISOP H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.395870 -0.013749 3.173180 1XA 0 0.18150 0.18150 ISOP H11 11
43 4 1 0 0 0 0 0 0 0 0 0 0 -0.301571 1.997120 1.804850 1XA 0 0.32070 0.32070 ISOP H12 12
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.684240 1.140030 1.765200 1XA 0 0.32810 0.32810 ISOP H13 13
13 NH03B ISOPROPYLAMINE - CS (H-C-N-LP ANTI)
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.46940 -0.46940 ISOP C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.520610 1XA 0 0.01980 0.01980 ISOP C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.416260 0.000000 2.074180 1XA 0 -0.46950 -0.46950 ISOP C3 3
26 2 1 12 1 13 1 0 0 0 0 0 0 -0.677338 1.216750 1.983120 1XA 0 -0.83030 -0.83030 ISOP N4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.507686 0.895952 -0.366479 1XA 0 0.17330 0.17330 ISOP H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.510514 -0.884532 -0.391335 1XA 0 0.15550 0.15550 ISOP H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.021670 0.000887 -0.393831 1XA 0 0.15080 0.15080 ISOP H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.503185 -0.920920 1.864180 1XA 0 0.13320 0.13320 ISOP H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.966840 -0.884174 1.740620 1XA 0 0.15550 0.15550 ISOP H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.942110 0.896345 1.735340 1XA 0 0.17330 0.17330 ISOP H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.411130 0.000199 3.169120 1XA 0 0.15080 0.15080 ISOP H11 11
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.643710 1.213160 1.657070 1XA 0 0.32840 0.32840 ISOP H12 12
43 4 1 0 0 0 0 0 0 0 0 0 0 -0.724903 1.213490 3.001910 1XA 0 0.32840 0.32840 ISOP H13 13
13 NH03J ISOPROPYLAMINE, H-C-N-H12 = 120 DEG
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49980 -0.49980 NH03 C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.522700 1XA 0 0.07080 0.07080 NH03 C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.419290 0.000000 2.074580 1XA 0 -0.50050 -0.50050 NH03 C3 3
26 2 1 12 1 13 1 0 0 0 0 0 0 -0.773168 -1.136450 2.056930 1XA 0 -0.86020 -0.86020 NH03 N1 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.023850 -0.014175 -0.386632 1XA 0 0.16660 0.16660 NH03 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.496318 0.890874 -0.395717 1XA 0 0.16240 0.16240 NH03 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.525034 -0.883489 -0.379053 1XA 0 0.15060 0.15060 NH03 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.489045 0.923969 1.860240 1XA 0 0.16090 0.16090 NH03 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.967050 0.891572 1.756170 1XA 0 0.16280 0.16280 NH03 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.407730 -0.015720 3.168850 1XA 0 0.16800 0.16800 NH03 H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.963960 -0.882446 1.721530 1XA 0 0.15030 0.15030 NH03 H11 11
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.126370 -1.714220 1.297700 1XA 0 0.33400 0.33400 NH03 H12 12
43 4 1 0 0 0 0 0 0 0 0 0 0 -0.175538 -1.738870 2.618130 1XA 0 0.33390 0.33390 NH03 H13 13
13 NH03K ISOPROPYLAMINE, H-C-N-H12 = 150 DEG
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49240 -0.49240 NH03 C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.522670 1XA 0 0.04820 0.04820 NH03 C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.420670 0.000000 2.076230 1XA 0 -0.48450 -0.48450 NH03 C3 3
26 2 1 12 1 13 1 0 0 0 0 0 0 -0.813036 -1.129890 1.988660 1XA 0 -0.84570 -0.84570 NH03 N1 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.024570 -0.023690 -0.380088 1XA 0 0.17910 0.17910 NH03 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.496422 0.891117 -0.392817 1XA 0 0.16270 0.16270 NH03 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.532018 -0.879310 -0.381222 1XA 0 0.14600 0.14600 NH03 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.510775 0.919462 1.838050 1XA 0 0.16170 0.16170 NH03 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.980500 0.879857 1.743360 1XA 0 0.15850 0.15850 NH03 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.413020 0.002798 3.171130 1XA 0 0.15560 0.15560 NH03 H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.955470 -0.895091 1.741120 1XA 0 0.15040 0.15040 NH03 H11 11
43 4 1 0 0 0 0 0 0 0 0 0 0 -0.703815 -1.920480 1.356930 1XA 0 0.32840 0.32840 NH03 H12 12
43 4 1 0 0 0 0 0 0 0 0 0 0 -0.521705 -1.434150 2.915130 1XA 0 0.33190 0.33190 NH03 H13 13
13 NH03L ISOPROPYLAMINE, H-C-N-H12 = 180 DEG
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.46860 -0.46860 NH03 C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.521270 1XA 0 0.01470 0.01470 NH03 C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.422620 0.000000 2.077550 1XA 0 -0.47760 -0.47760 NH03 C3 3
26 2 1 12 1 13 1 0 0 0 0 0 0 -0.819643 -1.126800 1.982930 1XA 0 -0.82110 -0.82110 NH03 N1 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.024180 0.011449 -0.378076 1XA 0 0.18170 0.18170 NH03 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.536008 0.867441 -0.394980 1XA 0 0.15630 0.15630 NH03 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.495149 -0.901526 -0.378670 1XA 0 0.14470 0.14470 NH03 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.508374 0.909717 1.864340 1XA 0 0.16190 0.16190 NH03 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.988140 0.874588 1.740090 1XA 0 0.15860 0.15860 NH03 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.414250 0.004867 3.172260 1XA 0 0.15290 0.15290 NH03 H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.956600 -0.897587 1.746170 1XA 0 0.14770 0.14770 NH03 H11 11
43 4 1 0 0 0 0 0 0 0 0 0 0 -0.377561 -1.996670 1.681820 1XA 0 0.32070 0.32070 NH03 H12 12
43 4 1 0 0 0 0 0 0 0 0 0 0 -0.818265 -1.153230 3.002820 1XA 0 0.32800 0.32800 NH03 H13 13
13 NH03M ISOPROPYLAMINE, H-C-N-H12 = 210 DEG
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.45040 -0.45040 NH03 C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.520760 1XA 0 0.01230 0.01230 NH03 C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.423000 0.000000 2.078000 1XA 0 -0.48410 -0.48410 NH03 C3 3
26 2 1 12 1 13 1 0 0 0 0 0 0 -0.805993 -1.138420 1.999250 1XA 0 -0.82600 -0.82600 NH03 N1 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.024170 0.027962 -0.376489 1XA 0 0.17640 0.17640 NH03 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.552611 0.855983 -0.399457 1XA 0 0.14790 0.14790 NH03 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.471931 -0.915272 -0.372447 1XA 0 0.14930 0.14930 NH03 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.493501 0.908547 1.886550 1XA 0 0.15650 0.15650 NH03 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.992040 0.868763 1.732540 1XA 0 0.16070 0.16070 NH03 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.414220 0.011426 3.172340 1XA 0 0.15440 0.15440 NH03 H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.955240 -0.900395 1.750370 1XA 0 0.14980 0.14980 NH03 H11 11
43 4 1 0 0 0 0 0 0 0 0 0 0 -0.190540 -1.941490 2.137110 1XA 0 0.32410 0.32410 NH03 H12 12
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.155040 -0.924130 2.933240 1XA 0 0.32880 0.32880 NH03 H13 13
13 NH03N ISOPROPYLAMINE, H-C-N-H12 = 240 DEG
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.44110 -0.44110 NH03 C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.523710 1XA 0 0.03030 0.03030 NH03 C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.421110 0.000000 2.073780 1XA 0 -0.49630 -0.49630 NH03 C3 3
26 2 1 12 1 13 1 0 0 0 0 0 0 -0.760266 -1.171340 2.005800 1XA 0 -0.85080 -0.85080 NH03 N1 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.025050 -0.005680 -0.377409 1XA 0 0.16450 0.16450 NH03 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.519358 0.876757 -0.401160 1XA 0 0.14110 0.14110 NH03 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.496453 -0.902645 -0.367396 1XA 0 0.15680 0.15680 NH03 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.497387 0.917509 1.866430 1XA 0 0.14770 0.14770 NH03 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.997110 0.847653 1.692310 1XA 0 0.16430 0.16430 NH03 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.419660 0.050350 3.166870 1XA 0 0.15640 0.15640 NH03 H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.935930 -0.918538 1.771380 1XA 0 0.15940 0.15940 NH03 H11 11
43 4 1 0 0 0 0 0 0 0 0 0 0 -0.172191 -1.752260 2.599360 1XA 0 0.33420 0.33420 NH03 H12 12
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.540650 -0.875073 2.585900 1XA 0 0.33340 0.33340 NH03 H13 13
13 NH03O ISOPROPYLAMINE, H-C-N-H12 = 270 DEG
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.44950 -0.44950 NH03 C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.524290 1XA 0 0.03240 0.03240 NH03 C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.416630 0.000000 2.073140 1XA 0 -0.49240 -0.49240 NH03 C3 3
26 2 1 12 1 13 1 0 0 0 0 0 0 -0.701078 -1.204800 1.987890 1XA 0 -0.84790 -0.84790 NH03 N1 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.023200 -0.038466 -0.384970 1XA 0 0.15400 0.15400 NH03 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.480639 0.900621 -0.395748 1XA 0 0.14470 0.14470 NH03 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.530969 -0.881851 -0.367252 1XA 0 0.16620 0.16620 NH03 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.512965 0.921751 1.845480 1XA 0 0.13720 0.13720 NH03 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.987180 0.849079 1.688420 1XA 0 0.16420 0.16420 NH03 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.418390 0.057344 3.166500 1XA 0 0.15350 0.15350 NH03 H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.924180 -0.922416 1.774630 1XA 0 0.17100 0.17100 NH03 H11 11
43 4 1 0 0 0 0 0 0 0 0 0 0 -0.356154 -1.490340 2.901550 1XA 0 0.33370 0.33370 NH03 H12 12
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.700270 -1.036900 2.073890 1XA 0 0.33300 0.33300 NH03 H13 13
13 NH03P ISOPROPYLAMINE, H-C-N-H12 = 300 DEG
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.46800 -0.46800 NH03 C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.520790 1XA 0 0.02040 0.02040 NH03 C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.415950 0.000000 2.074520 1XA 0 -0.47100 -0.47100 NH03 C3 3
26 2 1 12 1 13 1 0 0 0 0 0 0 -0.678407 -1.216060 1.982570 1XA 0 -0.83100 -0.83100 NH03 N1 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.021720 -0.005694 -0.393519 1XA 0 0.15090 0.15090 NH03 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.505981 0.887189 -0.391346 1XA 0 0.15480 0.15480 NH03 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.511576 -0.893630 -0.366739 1XA 0 0.17300 0.17300 NH03 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.504144 0.921221 1.862210 1XA 0 0.13310 0.13310 NH03 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.967570 0.882328 1.738130 1XA 0 0.15620 0.15620 NH03 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.411280 0.003496 3.169460 1XA 0 0.15080 0.15080 NH03 H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.940890 -0.897922 1.738080 1XA 0 0.17340 0.17340 NH03 H11 11
43 4 1 0 0 0 0 0 0 0 0 0 0 -0.698397 -1.229570 3.002110 1XA 0 0.32860 0.32860 NH03 H12 12
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.652200 -1.200370 1.680250 1XA 0 0.32870 0.32870 NH03 H13 13
20 NH04A EQUATORIAL-CYCLOHEXYLAMINE
3 2 1 6 1 8 1 15 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.30910 -0.30910 CYCX C1 1
3 1 1 3 1 9 1 16 1 0 0 0 0 0.000000 0.000000 1.527210 1XA 0 -0.31780 -0.31780 CYCX C2 2
3 2 1 4 1 10 1 17 1 0 0 0 0 1.425940 0.000000 2.073990 1XA 0 -0.30790 -0.30790 CYCX C3 3
3 3 1 5 1 7 1 18 1 0 0 0 0 2.231170 -1.177520 1.538120 1XA 0 0.02570 0.02570 CYCX C4 4
3 4 1 6 1 11 1 19 1 0 0 0 0 2.229570 -1.167630 0.014320 1XA 0 -0.30790 -0.30790 CYCX C5 5
3 1 1 5 1 12 1 20 1 0 0 0 0 0.808701 -1.175100 -0.545465 1XA 0 -0.31780 -0.31780 CYCX C6 6
26 4 1 13 1 14 1 0 0 0 0 0 0 3.611710 -1.074590 2.018440 1XA 0 -0.83630 -0.83630 CYCX N7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.027130 -0.032830 -0.382139 1XA 0 0.16070 0.16070 CYCX H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.550721 0.867025 1.909950 1XA 0 0.16340 0.16340 CYCX H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.944730 0.921373 1.780980 1XA 0 0.17040 0.17040 CYCX H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 2.762530 -0.266898 -0.315157 1XA 0 0.17040 0.17040 CYCX H11 11
41 6 1 0 0 0 0 0 0 0 0 0 0 0.834697 -1.146210 -1.640910 1XA 0 0.16340 0.16340 CYCX H12 12
43 7 1 0 0 0 0 0 0 0 0 0 0 4.143610 -1.883280 1.695270 1XA 0 0.32820 0.32820 CYCX H13 13
43 7 1 0 0 0 0 0 0 0 0 0 0 3.619790 -1.122700 3.037740 1XA 0 0.32820 0.32820 CYCX H14 14
41 1 1 0 0 0 0 0 0 0 0 0 0 0.441856 0.938664 -0.359791 1XA 0 0.15400 0.15400 CYCX H15 15
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.529858 -0.891814 1.888160 1XA 0 0.15000 0.15000 CYCX H16 16
41 3 1 0 0 0 0 0 0 0 0 0 0 1.415900 -0.024574 3.171940 1XA 0 0.15110 0.15110 CYCX H17 17
41 4 1 0 0 0 0 0 0 0 0 0 0 1.730510 -2.107400 1.869960 1XA 0 0.13030 0.13030 CYCX H18 18
41 5 1 0 0 0 0 0 0 0 0 0 0 2.795720 -2.029210 -0.364313 1XA 0 0.15110 0.15110 CYCX H19 19
41 6 1 0 0 0 0 0 0 0 0 0 0 0.311724 -2.114670 -0.268693 1XA 0 0.15000 0.15000 CYCX H20 20
20 NH04B AXIAL-CYCLOHEXYLAMINE
3 2 1 6 1 8 1 15 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.31330 -0.31330 CYCX C1 1
3 1 1 3 1 9 1 16 1 0 0 0 0 0.000000 0.000000 1.527100 1XA 0 -0.30350 -0.30350 CYCX C2 2
3 2 1 4 1 10 1 17 1 0 0 0 0 1.427150 0.000000 2.070030 1XA 0 -0.31220 -0.31220 CYCX C3 3
3 3 1 5 1 7 1 18 1 0 0 0 0 2.246520 -1.170480 1.527590 1XA 0 0.00450 0.00450 CYCX C4 4
3 4 1 6 1 11 1 19 1 0 0 0 0 2.221820 -1.176400 -0.000461 1XA 0 -0.31230 -0.31230 CYCX C5 5
3 1 1 5 1 12 1 20 1 0 0 0 0 0.797155 -1.180710 -0.549824 1XA 0 -0.30350 -0.30350 CYCX C6 6
26 4 1 13 1 14 1 0 0 0 0 0 0 1.660000 -2.424840 2.015400 1XA 0 -0.83460 -0.83460 CYCX N7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.028160 -0.025420 -0.380219 1XA 0 0.15840 0.15840 CYCX H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.542441 0.874066 1.907250 1XA 0 0.15310 0.15310 CYCX H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.929330 0.935325 1.788660 1XA 0 0.15280 0.15280 CYCX H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 2.753550 -0.285157 -0.359841 1XA 0 0.15290 0.15290 CYCX H11 11
41 6 1 0 0 0 0 0 0 0 0 0 0 0.821050 -1.146030 -1.645710 1XA 0 0.15310 0.15310 CYCX H12 12
43 7 1 0 0 0 0 0 0 0 0 0 0 1.709150 -2.447010 3.034340 1XA 0 0.33020 0.33020 CYCX H13 13
43 7 1 0 0 0 0 0 0 0 0 0 0 2.222890 -3.210670 1.688660 1XA 0 0.33020 0.33020 CYCX H14 14
41 1 1 0 0 0 0 0 0 0 0 0 0 0.445670 0.937471 -0.361851 1XA 0 0.14270 0.14270 CYCX H15 15
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.523100 -0.890486 1.889520 1XA 0 0.17940 0.17940 CYCX H16 16
41 3 1 0 0 0 0 0 0 0 0 0 0 1.422100 -0.031927 3.168040 1XA 0 0.15070 0.15070 CYCX H17 17
41 4 1 0 0 0 0 0 0 0 0 0 0 3.293410 -1.039970 1.855190 1XA 0 0.14130 0.14130 CYCX H18 18
41 5 1 0 0 0 0 0 0 0 0 0 0 2.781970 -2.044290 -0.374177 1XA 0 0.15070 0.15070 CYCX H19 19
41 6 1 0 0 0 0 0 0 0 0 0 0 0.304020 -2.115250 -0.264554 1XA 0 0.17940 0.17940 CYCX H20 20
11 NH06A EQUATORIAL AZETIDINE
26 5 1 4 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.68580 -0.68580 EQAZ N1 1
3 1 1 7 1 6 1 3 1 0 0 0 0 0.000000 0.000000 1.482090 1XA 0 -0.12850 -0.12850 EQAZ C2 2
3 2 1 9 1 8 1 4 1 0 0 0 0 1.537190 0.000000 1.433400 1XA 0 -0.35600 -0.35600 EQAZ C3 3
3 1 1 3 1 11 1 10 1 0 0 0 0 1.367090 0.572497 0.016143 1XA 0 -0.12850 -0.12850 EQAZ C4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.710074 0.592414 -0.430889 1XA 0 0.33090 0.33090 EQAZ H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.509393 -0.853792 1.939320 1XA 0 0.16660 0.16660 EQAZ H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.383627 0.928242 1.930960 1XA 0 0.14380 0.14380 EQAZ H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 2.074680 0.600622 2.169140 1XA 0 0.16530 0.16530 EQAZ H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.941240 -1.013520 1.414530 1XA 0 0.18170 0.18170 EQAZ H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.025010 0.207515 -0.778482 1XA 0 0.16660 0.16660 EQAZ H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.393060 1.672270 0.025693 1XA 0 0.14380 0.14380 EQAZ H11 11
11 NH06J AZETIDINE, RING PLANAR
26 5 1 4 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.70160 -0.70160 EQAZ N1 1
3 1 1 7 1 6 1 3 1 0 0 0 0 0.000000 0.000000 1.489370 1XA 0 -0.11760 -0.11760 EQAZ C2 2
3 2 1 9 1 8 1 4 1 0 0 0 0 1.542020 0.000000 1.519960 1XA 0 -0.38540 -0.38540 EQAZ C3 3
3 1 1 3 1 11 1 10 1 0 0 0 0 1.489150 0.000000 -0.021429 1XA 0 -0.11760 -0.11760 EQAZ C4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.390922 0.856727 -0.385467 1XA 0 0.33320 0.33320 EQAZ H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.475056 -0.896597 1.899430 1XA 0 0.16860 0.16860 EQAZ H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.469485 0.875684 1.951840 1XA 0 0.15350 0.15350 EQAZ H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.985620 0.897013 1.957350 1XA 0 0.16980 0.16980 EQAZ H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.006190 -0.876433 1.977300 1XA 0 0.17500 0.17500 EQAZ H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.892240 -0.896561 -0.502439 1XA 0 0.16860 0.16860 EQAZ H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.944820 0.875666 -0.497517 1XA 0 0.15350 0.15350 EQAZ H11 11
17 NH07A EQUATORIAL-PIPERIDINE
26 2 1 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.69380 -0.69380 AXPI N1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.462000 1XA 0 -0.12970 -0.12970 AXPI C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.439430 0.000000 1.959120 1XA 0 -0.30530 -0.30530 AXPI C3 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.189910 -1.211860 1.410260 1XA 0 -0.32130 -0.32130 AXPI C4 4
3 4 1 6 1 14 1 15 1 0 0 0 0 2.066580 -1.275120 -0.110865 1XA 0 -0.30530 -0.30530 AXPI C5 5
3 5 1 1 1 16 1 17 1 0 0 0 0 0.601957 -1.224730 -0.524874 1XA 0 -0.12970 -0.12970 AXPI C6 6
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.959241 0.075646 -0.337267 1XA 0 0.33560 0.33560 AXPI H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.526151 -0.877439 1.884860 1XA 0 0.12870 0.12870 AXPI H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.525361 0.896175 1.808540 1XA 0 0.16530 0.16530 AXPI H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.457800 0.003400 3.055220 1XA 0 0.15670 0.15670 AXPI H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.923420 0.921122 1.615920 1XA 0 0.16780 0.16780 AXPI H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 1.761350 -2.125760 1.843460 1XA 0 0.14910 0.14910 AXPI H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 3.243060 -1.183480 1.711820 1XA 0 0.16310 0.16310 AXPI H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 2.535390 -2.186440 -0.500085 1XA 0 0.15670 0.15670 AXPI H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 2.582090 -0.418709 -0.559549 1XA 0 0.16780 0.16780 AXPI H15 15
41 6 1 0 0 0 0 0 0 0 0 0 0 0.093154 -2.136880 -0.157932 1XA 0 0.12880 0.12880 AXPI H16 16
41 6 1 0 0 0 0 0 0 0 0 0 0 0.511979 -1.215150 -1.616210 1XA 0 0.16530 0.16530 AXPI H17 17
17 NH07B AXIAL-PIPERIDINE
26 2 1 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.67210 -0.67210 AXPI N1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.464470 1XA 0 -0.14050 -0.14050 AXPI C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.396560 0.000000 2.086840 1XA 0 -0.32020 -0.32020 AXPI C3 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.222330 -1.164300 1.542440 1XA 0 -0.31500 -0.31500 AXPI C4 4
3 4 1 6 1 14 1 15 1 0 0 0 0 2.235690 -1.142600 0.014935 1XA 0 -0.32020 -0.32020 AXPI C5 5
3 5 1 1 1 16 1 17 1 0 0 0 0 0.807668 -1.100740 -0.529718 1XA 0 -0.14060 -0.14060 AXPI C6 6
43 1 1 0 0 0 0 0 0 0 0 0 0 0.403336 0.881379 -0.323341 1XA 0 0.32230 0.32230 AXPI H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.541857 -0.898781 1.787400 1XA 0 0.15940 0.15940 AXPI H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.581873 0.862553 1.807300 1XA 0 0.16840 0.16840 AXPI H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.325720 -0.050404 3.180490 1XA 0 0.16070 0.16070 AXPI H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.896300 0.947590 1.843400 1XA 0 0.14600 0.14600 AXPI H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 1.778780 -2.109380 1.883990 1XA 0 0.15300 0.15300 AXPI H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 3.243370 -1.134330 1.939440 1XA 0 0.16430 0.16430 AXPI H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 2.769120 -2.014990 -0.382530 1XA 0 0.16070 0.16070 AXPI H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 2.777280 -0.252386 -0.333106 1XA 0 0.14600 0.14600 AXPI H15 15
41 6 1 0 0 0 0 0 0 0 0 0 0 0.291775 -2.034360 -0.269178 1XA 0 0.15940 0.15940 AXPI H16 16
41 6 1 0 0 0 0 0 0 0 0 0 0 0.806811 -1.031250 -1.622960 1XA 0 0.16840 0.16840 AXPI H17 17
20 NH09A EQUATORIAL-N-METHYL PIPERIDINE
3 2 1 6 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.30940 -0.30940 AXNM C1 1
3 1 1 3 1 10 1 11 1 0 0 0 0 0.000000 0.000000 1.522160 1XA 0 -0.11800 -0.11800 AXNM C2 2
26 2 1 4 1 7 1 0 0 0 0 0 0 1.365730 0.000000 2.036950 1XA 0 -0.55540 -0.55540 AXNM N3 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.074170 1.199310 1.601100 1XA 0 -0.11800 -0.11800 AXNM C4 4
3 4 1 6 1 14 1 15 1 0 0 0 0 2.160670 1.249620 0.082253 1XA 0 -0.30940 -0.30940 AXNM C5 5
3 5 1 1 1 16 1 17 1 0 0 0 0 0.765961 1.206340 -0.533243 1XA 0 -0.32040 -0.32040 AXNM C6 6
3 3 1 18 1 19 1 20 1 0 0 0 0 1.363520 -0.091870 3.487800 1XA 0 -0.28370 -0.28370 AXNM C7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.032280 -0.002131 -0.369224 1XA 0 0.15890 0.15890 AXNM H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.476493 -0.923572 -0.347594 1XA 0 0.16720 0.16720 AXNM H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.507343 -0.894045 1.902400 1XA 0 0.16520 0.16520 AXNM H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.566610 0.879247 1.893620 1XA 0 0.12710 0.12710 AXNM H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.078840 1.179250 2.038770 1XA 0 0.16520 0.16520 AXNM H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.573780 2.116770 1.975230 1XA 0 0.12710 0.12710 AXNM H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 2.743320 0.387449 -0.261302 1XA 0 0.16720 0.16720 AXNM H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 2.696560 2.154590 -0.227306 1XA 0 0.15890 0.15890 AXNM H15 15
41 6 1 0 0 0 0 0 0 0 0 0 0 0.824191 1.177600 -1.627160 1XA 0 0.16370 0.16370 AXNM H16 16
41 6 1 0 0 0 0 0 0 0 0 0 0 0.224949 2.124320 -0.267152 1XA 0 0.15080 0.15080 AXNM H17 17
41 7 1 0 0 0 0 0 0 0 0 0 0 0.852056 0.760925 3.970620 1XA 0 0.13090 0.13090 AXNM H18 18
41 7 1 0 0 0 0 0 0 0 0 0 0 0.859455 -1.012680 3.793940 1XA 0 0.16610 0.16610 AXNM H19 19
41 7 1 0 0 0 0 0 0 0 0 0 0 2.393840 -0.125671 3.852470 1XA 0 0.16610 0.16610 AXNM H20 20
20 NH09B AXIAL-N-METHYL PIPERIDINE
3 2 1 6 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.32470 -0.32470 AXNM C1 1
3 1 1 3 1 10 1 11 1 0 0 0 0 0.000000 0.000000 1.530820 1XA 0 -0.13470 -0.13470 AXNM C2 2
26 2 1 4 1 7 1 0 0 0 0 0 0 1.333790 0.000000 2.130270 1XA 0 -0.54510 -0.54510 AXNM N3 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.122690 1.119090 1.616940 1XA 0 -0.13470 -0.13470 AXNM C4 4
3 4 1 6 1 14 1 15 1 0 0 0 0 2.220250 1.169820 0.090056 1XA 0 -0.32470 -0.32470 AXNM C5 5
3 5 1 1 1 16 1 17 1 0 0 0 0 0.821072 1.177340 -0.524221 1XA 0 -0.31470 -0.31470 AXNM C6 6
3 3 1 18 1 19 1 20 1 0 0 0 0 2.013820 -1.279980 2.001490 1XA 0 -0.29030 -0.29030 AXNM C7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.031220 0.050527 -0.370314 1XA 0 0.16060 0.16060 AXNM H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.422481 -0.940205 -0.374763 1XA 0 0.15640 0.15640 AXNM H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.551732 -0.861690 1.924060 1XA 0 0.16570 0.16570 AXNM H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.517064 0.902402 1.885650 1XA 0 0.16210 0.16210 AXNM H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.118260 1.073540 2.073350 1XA 0 0.16570 0.16570 AXNM H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.647490 2.043740 1.973020 1XA 0 0.16200 0.16200 AXNM H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 2.780290 0.301965 -0.278901 1XA 0 0.15640 0.15640 AXNM H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 2.783430 2.060020 -0.215628 1XA 0 0.16060 0.16060 AXNM H15 15
41 6 1 0 0 0 0 0 0 0 0 0 0 0.876704 1.156080 -1.618610 1XA 0 0.16360 0.16360 AXNM H16 16
41 6 1 0 0 0 0 0 0 0 0 0 0 0.316187 2.114610 -0.252004 1XA 0 0.15120 0.15120 AXNM H17 17
41 7 1 0 0 0 0 0 0 0 0 0 0 1.400810 -2.052260 2.475350 1XA 0 0.16530 0.16530 AXNM H18 18
41 7 1 0 0 0 0 0 0 0 0 0 0 2.225060 -1.602500 0.969627 1XA 0 0.13410 0.13410 AXNM H19 19
41 7 1 0 0 0 0 0 0 0 0 0 0 2.965770 -1.227530 2.537860 1XA 0 0.16530 0.16530 AXNM H20 20
4 NH10A AMMONIA
26 4 1 3 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.98890 -0.98890 NH3 N1 1
43 1 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 1.016790 1XA 0 0.32960 0.32960 NH3 H2 2
43 1 1 0 0 0 0 0 0 0 0 0 0 0.975602 0.000000 -0.286400 1XA 0 0.32970 0.32970 NH3 H3 3
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.382699 -0.897409 -0.286401 1XA 0 0.32970 0.32970 NH3 H4 4
4 NH10T AMMONIA, PLANAR
26 4 1 3 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -1.08310 -1.08310 NH3 N1 1
43 1 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.999511 1XA 0 0.36100 0.36100 NH3 H2 2
43 1 1 0 0 0 0 0 0 0 0 0 0 0.865600 0.000000 -0.499757 1XA 0 0.36100 0.36100 NH3 H3 3
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.865603 0.000000 -0.499755 1XA 0 0.36100 0.36100 NH3 H4 4
10 NH11A ETHYLAMINE
41 2 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.16040 0.16040 ETHA H1 1
3 1 1 5 1 4 1 3 1 0 0 0 0 0.000000 0.000000 1.094430 1XA 0 -0.12770 -0.12770 ETHA C2 2
3 2 1 9 1 8 1 7 1 0 0 0 0 1.431820 0.000000 1.602510 1XA 0 -0.47350 -0.47350 ETHA C3 3
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.501677 -0.928761 1.411450 1XA 0 0.13160 0.13160 ETHA H4 4
26 2 1 10 1 6 1 0 0 0 0 0 0 -0.681834 1.220900 1.533760 1XA 0 -0.83000 -0.83000 ETHA N5 5
43 5 1 0 0 0 0 0 0 0 0 0 0 -1.634970 1.232410 1.174280 1XA 0 0.33150 0.33150 ETHA H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.975050 -0.880784 1.249340 1XA 0 0.15610 0.15610 ETHA H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.949040 0.898221 1.259860 1XA 0 0.17750 0.17750 ETHA H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.454510 -0.009170 2.696780 1XA 0 0.14870 0.14870 ETHA H9 9
43 5 1 0 0 0 0 0 0 0 0 0 0 -0.766050 1.208360 2.549420 1XA 0 0.32530 0.32530 ETHA H10 10
10 NH11B ETHYLAMINE, C-C-N-LP ANTI
41 2 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.16340 0.16340 ETHA H1 1
3 1 1 3 1 4 1 5 1 0 0 0 0 0.000000 0.000000 1.094640 1XA 0 -0.13100 -0.13100 ETHA C2 2
3 2 1 7 1 8 1 9 1 0 0 0 0 1.435300 0.000000 1.612450 1XA 0 -0.48590 -0.48590 ETHA C3 3
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.506808 -0.919616 1.403920 1XA 0 0.16340 0.16340 ETHA H4 4
26 2 1 6 1 10 1 0 0 0 0 0 0 -0.828349 1.125390 1.532700 1XA 0 -0.82180 -0.82180 ETHA N5 5
43 5 1 0 0 0 0 0 0 0 0 0 0 -0.854944 1.145880 2.551410 1XA 0 0.32480 0.32480 ETHA H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.994290 -0.867116 1.246680 1XA 0 0.15970 0.15970 ETHA H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.962630 0.902789 1.288550 1XA 0 0.15130 0.15130 ETHA H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.451140 -0.025166 2.706580 1XA 0 0.15130 0.15130 ETHA H9 9
43 5 1 0 0 0 0 0 0 0 0 0 0 -0.385255 1.998440 1.249190 1XA 0 0.32480 0.32480 ETHA H10 10
14 NH14A ANILINE, N PUCKERED
2 7 1 6 2 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.29020 0.29020 ANIL C1 1
2 1 1 8 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.400680 1XA 0 -0.25280 -0.25280 ANIL C2 2
2 2 2 9 1 4 1 0 0 0 0 0 0 1.200340 0.000000 2.106650 1XA 0 -0.18000 -0.18000 ANIL C3 3
2 3 1 10 1 5 2 0 0 0 0 0 0 2.420530 0.017586 1.431450 1XA 0 -0.23240 -0.23240 ANIL C4 4
2 4 2 11 1 6 1 0 0 0 0 0 0 2.424330 0.026754 0.036771 1XA 0 -0.18000 -0.18000 ANIL C5 5
2 1 2 5 1 12 1 0 0 0 0 0 0 1.227300 0.026775 -0.674738 1XA 0 -0.25280 -0.25280 ANIL C6 6
25 1 1 14 1 13 1 0 0 0 0 0 0 -1.208080 0.070905 -0.713672 1XA 0 -0.88130 -0.88130 ANIL N7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.947717 -0.008412 1.936410 1XA 0 0.19190 0.19190 ANIL H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.178560 -0.006492 3.193810 1XA 0 0.19980 0.19980 ANIL H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.355620 0.017424 1.984410 1XA 0 0.19440 0.19440 ANIL H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.366440 0.041660 -0.506033 1XA 0 0.19980 0.19980 ANIL H11 11
41 6 1 0 0 0 0 0 0 0 0 0 0 1.239510 0.039153 -1.763260 1XA 0 0.19190 0.19190 ANIL H12 12
43 7 1 0 0 0 0 0 0 0 0 0 0 -1.990620 -0.342623 -0.217074 1XA 0 0.35560 0.35560 ANIL H13 13
43 7 1 0 0 0 0 0 0 0 0 0 0 -1.145020 -0.324000 -1.646430 1XA 0 0.35560 0.35560 ANIL H14 14
14 NH14T ANILINE, PLANAR
2 7 1 6 2 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.38310 0.38310 ANIL C1 1
2 1 1 8 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.403640 1XA 0 -0.27090 -0.27090 ANIL C2 2
2 2 2 9 1 4 1 0 0 0 0 0 0 1.199280 0.000000 2.109730 1XA 0 -0.17340 -0.17340 ANIL C3 3
2 3 1 10 1 5 2 0 0 0 0 0 0 2.422260 -0.000021 1.439200 1XA 0 -0.24330 -0.24330 ANIL C4 4
2 4 2 11 1 6 1 0 0 0 0 0 0 2.426370 -0.000873 0.044412 1XA 0 -0.17340 -0.17340 ANIL C5 5
2 1 2 5 1 12 1 0 0 0 0 0 0 1.232540 -0.000667 -0.671139 1XA 0 -0.27100 -0.27100 ANIL C6 6
25 1 1 14 1 13 1 0 0 0 0 0 0 -1.185620 0.000435 -0.704277 1XA 0 -0.97450 -0.97450 ANIL N7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.947839 0.000115 1.939160 1XA 0 0.18630 0.18630 ANIL H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.173220 -0.000116 3.196990 1XA 0 0.19740 0.19740 ANIL H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.355910 0.000257 1.994240 1XA 0 0.19060 0.19060 ANIL H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.368770 -0.001628 -0.498478 1XA 0 0.19740 0.19740 ANIL H11 11
41 6 1 0 0 0 0 0 0 0 0 0 0 1.249110 -0.000825 -1.759700 1XA 0 0.18630 0.18630 ANIL H12 12
43 7 1 0 0 0 0 0 0 0 0 0 0 -2.073020 0.000760 -0.229472 1XA 0 0.38280 0.38280 ANIL H13 13
43 7 1 0 0 0 0 0 0 0 0 0 0 -1.192870 0.000437 -1.710670 1XA 0 0.38280 0.38280 ANIL H14 14
14 NH15A PYRROLIDINE, N-H EQ
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.32740 -0.32740 PYRR C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.547910 1XA 0 -0.32810 -0.32810 PYRR C2 2
3 2 1 11 1 10 1 4 1 0 0 0 0 1.486820 0.000000 1.924380 1XA 0 -0.13340 -0.13340 PYRR C3 3
26 3 1 12 1 5 1 0 0 0 0 0 0 2.099960 -0.660050 0.771462 1XA 0 -0.69160 -0.69160 PYRR N4 4
3 1 1 4 1 14 1 13 1 0 0 0 0 1.486430 0.008659 -0.376011 1XA 0 -0.13360 -0.13360 PYRR C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.529387 0.858252 -0.422210 1XA 0 0.16260 0.16260 PYRR H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.478493 -0.904636 -0.382073 1XA 0 0.17440 0.17440 PYRR H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.485891 -0.900617 1.930500 1XA 0 0.17430 0.17430 PYRR H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.523049 0.862413 1.969260 1XA 0 0.16260 0.16260 PYRR H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.698700 -0.549504 2.846300 1XA 0 0.16940 0.16940 PYRR H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.839170 1.038230 2.057190 1XA 0 0.13370 0.13370 PYRR H11 11
43 4 1 0 0 0 0 0 0 0 0 0 0 3.113900 -0.548756 0.772073 1XA 0 0.33420 0.33420 PYRR H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 1.700540 -0.532136 -1.302600 1XA 0 0.16930 0.16930 PYRR H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 1.835600 1.049240 -0.499327 1XA 0 0.13360 0.13360 PYRR H14 14
14 NH15J PYRROLIDINE -- RING PLANAR
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.35140 -0.35140 PYRR C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.539690 1XA 0 -0.35140 -0.35140 PYRR C2 2
3 2 1 11 1 10 1 4 1 0 0 0 0 1.477750 0.000000 1.980370 1XA 0 -0.10990 -0.10990 PYRR C3 3
26 3 1 12 1 5 1 0 0 0 0 0 0 2.315000 0.000000 0.769552 1XA 0 -0.71860 -0.71860 PYRR N4 4
3 1 1 4 1 14 1 13 1 0 0 0 0 1.477360 0.000000 -0.441019 1XA 0 -0.10990 -0.10990 PYRR C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.520837 0.879177 -0.388607 1XA 0 0.16690 0.16690 PYRR H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.522038 -0.875007 -0.394908 1XA 0 0.17160 0.17160 PYRR H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.521946 -0.875107 1.934650 1XA 0 0.17160 0.17160 PYRR H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.520793 0.879243 1.928360 1XA 0 0.16690 0.16690 PYRR H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.696390 -0.890881 2.580150 1XA 0 0.16390 0.16390 PYRR H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.706120 0.867617 2.610280 1XA 0 0.14930 0.14930 PYRR H11 11
43 4 1 0 0 0 0 0 0 0 0 0 0 2.912340 0.820303 0.769474 1XA 0 0.33770 0.33770 PYRR H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 1.695800 -0.890875 -1.040810 1XA 0 0.16390 0.16390 PYRR H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 1.705480 0.867644 -1.070910 1XA 0 0.14930 0.14930 PYRR H14 14
11 NH16A 3-AMINOPROPENE, C=C-C-N SKEW, C-C-N-LP GAUCHE
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.40250 -0.40250 NH16 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.336780 1XA 0 -0.11950 -0.11950 NH16 C2 2
3 2 1 4 1 9 1 10 1 0 0 0 0 1.240680 0.000000 2.174310 1XA 0 -0.17020 -0.17020 NH16 C3 3
26 3 1 11 1 5 1 0 0 0 0 0 0 1.209890 -1.150340 3.084480 1XA 0 -0.83390 -0.83390 NH16 N1 4
43 4 1 0 0 0 0 0 0 0 0 0 0 2.024920 -1.131350 3.695390 1XA 0 0.33400 0.33400 NH16 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.921380 -0.003356 -0.572383 1XA 0 0.17780 0.17780 NH16 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.926651 0.009633 -0.567182 1XA 0 0.17000 0.17000 NH16 H3 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.938381 -0.023613 1.887360 1XA 0 0.19520 0.19520 NH16 H4 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.123170 0.039350 1.514630 1XA 0 0.14520 0.14520 NH16 H5 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.264760 0.904100 2.794210 1XA 0 0.17130 0.17130 NH16 H6 10
43 4 1 0 0 0 0 0 0 0 0 0 0 1.278730 -2.006520 2.537020 1XA 0 0.33270 0.33270 NH16 H7 11
11 NH16B 3-AMINOPROPENE, C=C-C-N CIS, C-C-N-LP GAUCHE
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.39310 -0.39310 NH16 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.336180 1XA 0 -0.16190 -0.16190 NH16 C2 2
3 2 1 4 1 9 1 10 1 0 0 0 0 1.234960 0.000000 2.190990 1XA 0 -0.13890 -0.13890 NH16 C3 3
26 3 1 11 1 5 1 0 0 0 0 0 0 2.441620 0.233148 1.399430 1XA 0 -0.84030 -0.84030 NH16 N1 4
43 4 1 0 0 0 0 0 0 0 0 0 0 3.262020 0.160031 1.997770 1XA 0 0.33720 0.33720 NH16 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.928079 0.002235 -0.561425 1XA 0 0.17080 0.17080 NH16 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.927402 -0.017489 -0.560412 1XA 0 0.20260 0.20260 NH16 H3 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.946151 -0.002247 1.876000 1XA 0 0.17530 0.17530 NH16 H4 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.090410 0.726274 3.009540 1XA 0 0.14100 0.14100 NH16 H5 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.336010 -0.980021 2.674090 1XA 0 0.17410 0.17410 NH16 H6 10
43 4 1 0 0 0 0 0 0 0 0 0 0 2.426560 1.188000 1.044600 1XA 0 0.33310 0.33310 NH16 H7 11
11 NH16C 3-AMINOPROPENE, C=C-C-N SKEW, C-C-N-LP ANTI
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.39850 -0.39850 NH16 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.337410 1XA 0 -0.14430 -0.14430 NH16 C2 2
3 2 1 4 1 9 1 10 1 0 0 0 0 1.241940 0.000000 2.181260 1XA 0 -0.16900 -0.16900 NH16 C3 3
26 3 1 11 1 5 1 0 0 0 0 0 0 1.414820 1.197100 3.016120 1XA 0 -0.82120 -0.82120 NH16 N1 4
43 4 1 0 0 0 0 0 0 0 0 0 0 0.639637 1.263800 3.674570 1XA 0 0.32630 0.32630 NH16 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.919200 0.022354 -0.575908 1XA 0 0.17870 0.17870 NH16 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.928463 -0.030027 -0.563749 1XA 0 0.17480 0.17480 NH16 H3 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.949136 0.034510 1.874000 1XA 0 0.17420 0.17420 NH16 H4 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.249460 -0.867376 2.850860 1XA 0 0.17330 0.17330 NH16 H5 9
41 3 1 0 0 0 0 0 0 0 0 0 0 2.122340 -0.090985 1.536110 1XA 0 0.17520 0.17520 NH16 H6 10
43 4 1 0 0 0 0 0 0 0 0 0 0 1.344660 2.021460 2.420470 1XA 0 0.33060 0.33060 NH16 H7 11
14 NH17A 2-ME,3-AMINOPROPENE, C=C-C-N SK, C-C-N-LP GAUCHE
2 7 1 6 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.44190 -0.44190 NH17 C1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.339910 1XA 0 0.10430 0.10430 NH17 C2 2
3 2 1 10 1 9 1 4 1 0 0 0 0 1.291230 0.000000 2.112530 1XA 0 -0.16950 -0.16950 NH17 C3 3
26 3 1 5 1 11 1 0 0 0 0 0 0 1.378370 -1.217160 2.930390 1XA 0 -0.83560 -0.83560 NH17 N1 4
43 4 1 0 0 0 0 0 0 0 0 0 0 2.214750 -1.182630 3.511500 1XA 0 0.33590 0.33590 NH17 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.923214 -0.003144 -0.571644 1XA 0 0.17090 0.17090 NH17 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.925361 0.010268 -0.568695 1XA 0 0.16700 0.16700 NH17 H3 7
3 2 1 14 1 13 1 12 1 0 0 0 0 -1.259350 -0.019086 2.156200 1XA 0 -0.50420 -0.50420 NH17 C4 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.132980 0.136626 1.414910 1XA 0 0.14830 0.14830 NH17 H5 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.301170 0.854236 2.801020 1XA 0 0.16570 0.16570 NH17 H6 10
43 4 1 0 0 0 0 0 0 0 0 0 0 1.491580 -2.018660 2.311100 1XA 0 0.33320 0.33320 NH17 H7 11
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.323430 0.878025 2.782590 1XA 0 0.16150 0.16150 NH17 H4 12
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.146610 -0.058173 1.519340 1XA 0 0.16380 0.16380 NH17 H8 13
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.260230 -0.879494 2.829320 1XA 0 0.20060 0.20060 NH17 H9 14
14 NH17B 2-ME,3-AMINOPROPENE, C=C-C-N CIS, C-C-N-LP GAUCHE
2 7 1 6 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.43420 -0.43420 NH17 C1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.338390 1XA 0 0.07210 0.07210 NH17 C2 2
3 2 1 10 1 9 1 4 1 0 0 0 0 1.274200 0.000000 2.144370 1XA 0 -0.13740 -0.13740 NH17 C3 3
26 3 1 5 1 11 1 0 0 0 0 0 0 2.459030 0.241421 1.323610 1XA 0 -0.84180 -0.84180 NH17 N1 4
43 4 1 0 0 0 0 0 0 0 0 0 0 3.294660 0.159007 1.899740 1XA 0 0.33720 0.33720 NH17 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.930001 -0.000101 -0.560387 1XA 0 0.16450 0.16450 NH17 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.926653 -0.018254 -0.560698 1XA 0 0.20440 0.20440 NH17 H3 7
3 2 1 14 1 13 1 12 1 0 0 0 0 -1.263790 -0.011662 2.150470 1XA 0 -0.51430 -0.51430 NH17 C4 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.152260 0.719805 2.973710 1XA 0 0.13840 0.13840 NH17 H5 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.389510 -0.983453 2.618860 1XA 0 0.17220 0.17220 NH17 H6 10
43 4 1 0 0 0 0 0 0 0 0 0 0 2.436900 1.200990 0.982416 1XA 0 0.33350 0.33350 NH17 H7 11
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.339800 0.884542 2.776600 1XA 0 0.16450 0.16450 NH17 H4 12
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.146940 -0.057676 1.508980 1XA 0 0.17540 0.17540 NH17 H8 13
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.287440 -0.875267 2.825120 1XA 0 0.16560 0.16560 NH17 H9 14
12 NH18A ETHYLENEDIAMINE, N-C-C-N ANTI
26 2 1 9 1 10 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.84260 -0.84260 NH18 N1 1
3 1 1 3 1 5 1 6 1 0 0 0 0 0.000000 0.000000 1.464360 1XA 0 -0.12210 -0.12210 NH18 C2 2
3 2 1 4 1 7 1 8 1 0 0 0 0 1.429450 0.000000 1.977580 1XA 0 -0.12210 -0.12210 NH18 C3 3
26 3 1 11 1 12 1 0 0 0 0 0 0 1.429470 0.011654 3.441900 1XA 0 -0.84260 -0.84260 NH18 N4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.545220 -0.847655 1.914750 1XA 0 0.12400 0.12400 NH18 H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.489209 0.912496 1.813950 1XA 0 0.17870 0.17870 NH18 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.972240 -0.852767 1.533960 1XA 0 0.12400 0.12400 NH18 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.921260 0.908283 1.620740 1XA 0 0.17870 0.17870 NH18 H8 8
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.950368 0.118690 -0.345152 1XA 0 0.33590 0.33590 NH18 H9 9
43 1 1 0 0 0 0 0 0 0 0 0 0 0.310550 -0.908678 -0.340147 1XA 0 0.32620 0.32620 NH18 H10 10
43 4 1 0 0 0 0 0 0 0 0 0 0 2.380170 0.130370 3.786100 1XA 0 0.33590 0.33590 NH18 H11 11
43 4 1 0 0 0 0 0 0 0 0 0 0 1.116330 -0.893398 3.789260 1XA 0 0.32620 0.32620 NH18 H12 12
12 NH18B ETHYLENEDIAMINE, N-C-C-N GAUCHE
26 10 1 9 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.85610 -0.85610 NH18 N1 1
3 1 1 6 1 5 1 3 1 0 0 0 0 0.000000 0.000000 1.467540 1XA 0 -0.12190 -0.12190 NH18 C2 2
3 2 1 8 1 7 1 4 1 0 0 0 0 1.435660 0.000000 1.962250 1XA 0 -0.12190 -0.12190 NH18 C3 3
26 3 1 12 1 11 1 0 0 0 0 0 0 2.146610 -1.137740 1.367400 1XA 0 -0.85620 -0.85620 NH18 N4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.525728 -0.861762 1.904570 1XA 0 0.14710 0.14710 NH18 H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.501817 0.909691 1.814190 1XA 0 0.15320 0.15320 NH18 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.892310 0.972438 1.725960 1XA 0 0.14710 0.14710 NH18 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.442810 -0.117827 3.051090 1XA 0 0.15320 0.15320 NH18 H8 8
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.934241 0.213062 -0.344544 1XA 0 0.33540 0.33540 NH18 H9 9
43 1 1 0 0 0 0 0 0 0 0 0 0 0.201197 -0.948237 -0.313364 1XA 0 0.34240 0.34240 NH18 H10 10
43 4 1 0 0 0 0 0 0 0 0 0 0 3.034550 -1.277460 1.845900 1XA 0 0.33540 0.33540 NH18 H11 11
43 4 1 0 0 0 0 0 0 0 0 0 0 2.384850 -0.891879 0.407925 1XA 0 0.34240 0.34240 NH18 H12 12
17 NH19A N-METHYLANILINE, N-PUCKERED
2 2 1 6 2 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.33580 0.33580 NH19 C1 1
2 1 1 3 2 8 1 0 0 0 0 0 0 0.000000 0.000000 1.405030 1XA 0 -0.26350 -0.26350 NH19 C2 2
2 2 2 4 1 9 1 0 0 0 0 0 0 1.193520 0.000000 2.116720 1XA 0 -0.17980 -0.17980 NH19 C3 3
2 3 1 5 2 10 1 0 0 0 0 0 0 2.418370 0.012923 1.445960 1XA 0 -0.23320 -0.23320 NH19 C4 4
2 4 2 6 1 11 1 0 0 0 0 0 0 2.424900 0.019887 0.053542 1XA 0 -0.17930 -0.17930 NH19 C5 5
2 1 2 5 1 12 1 0 0 0 0 0 0 1.231850 0.014820 -0.670008 1XA 0 -0.26650 -0.26650 NH19 C6 6
25 1 1 13 1 14 1 0 0 0 0 0 0 -1.219330 0.052429 -0.682677 1XA 0 -0.76320 -0.76320 NH19 N7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.950824 -0.000882 1.936100 1XA 0 0.19040 0.19040 NH19 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.165590 -0.006036 3.203810 1XA 0 0.19900 0.19900 NH19 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.351500 0.013579 2.002220 1XA 0 0.19330 0.19330 NH19 H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.369320 0.028645 -0.485766 1XA 0 0.19800 0.19800 NH19 H11 11
41 6 1 0 0 0 0 0 0 0 0 0 0 1.268770 0.018084 -1.754680 1XA 0 0.20170 0.20170 NH19 H12 12
43 7 1 0 0 0 0 0 0 0 0 0 0 -1.975970 -0.348347 -0.138827 1XA 0 0.35800 0.35800 NH19 H13 13
3 7 1 17 1 16 1 15 1 0 0 0 0 -1.266580 -0.338947 -2.080240 1XA 0 -0.29780 -0.29780 NH19 C7 14
41 14 1 0 0 0 0 0 0 0 0 0 0 -2.311630 -0.365959 -2.393920 1XA 0 0.17480 0.17480 NH19 H1 15
41 14 1 0 0 0 0 0 0 0 0 0 0 -0.756573 0.406145 -2.695610 1XA 0 0.17640 0.17640 NH19 H2 16
41 14 1 0 0 0 0 0 0 0 0 0 0 -0.810599 -1.320250 -2.276990 1XA 0 0.15620 0.15620 NH19 H3 17
17 NH19T N-METHYLANILINE, N PLANAR
2 2 1 6 2 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.40280 0.40280 NH19 C1 1
2 1 1 3 2 8 1 0 0 0 0 0 0 0.000000 0.000000 1.407080 1XA 0 -0.27490 -0.27490 NH19 C2 2
2 2 2 4 1 9 1 0 0 0 0 0 0 1.193710 0.000000 2.117490 1XA 0 -0.17450 -0.17450 NH19 C3 3
2 3 1 5 2 10 1 0 0 0 0 0 0 2.420080 0.000063 1.449190 1XA 0 -0.24200 -0.24200 NH19 C4 4
2 4 2 6 1 11 1 0 0 0 0 0 0 2.426470 0.000253 0.056500 1XA 0 -0.17330 -0.17330 NH19 C5 5
2 1 2 5 1 12 1 0 0 0 0 0 0 1.235580 -0.000065 -0.669023 1XA 0 -0.28650 -0.28650 NH19 C6 6
25 1 1 13 1 14 1 0 0 0 0 0 0 -1.194790 -0.000271 -0.686953 1XA 0 -0.83560 -0.83560 NH19 N7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.950249 0.000198 1.939380 1XA 0 0.18490 0.18490 NH19 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.164040 0.000000 3.204690 1XA 0 0.19700 0.19700 NH19 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.352470 0.000095 2.006420 1XA 0 0.19020 0.19020 NH19 H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.371280 0.000124 -0.482517 1XA 0 0.19610 0.19610 NH19 H11 11
41 6 1 0 0 0 0 0 0 0 0 0 0 1.271460 -0.000296 -1.754090 1XA 0 0.19910 0.19910 NH19 H12 12
43 7 1 0 0 0 0 0 0 0 0 0 0 -2.045880 -0.000464 -0.146587 1XA 0 0.37880 0.37880 NH19 H13 13
3 7 1 17 1 16 1 15 1 0 0 0 0 -1.291100 -0.000293 -2.123280 1XA 0 -0.26770 -0.26770 NH19 C7 14
41 14 1 0 0 0 0 0 0 0 0 0 0 -2.346670 -0.000298 -2.399300 1XA 0 0.17260 0.17260 NH19 H1 15
41 14 1 0 0 0 0 0 0 0 0 0 0 -0.823040 0.888196 -2.565910 1XA 0 0.16630 0.16630 NH19 H2 16
41 14 1 0 0 0 0 0 0 0 0 0 0 -0.823070 -0.888695 -2.565820 1XA 0 0.16640 0.16640 NH19 H3 17
14 NH20A METHYLETHYLAMINE OXIDE, CNCC ANTI
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.29280 -0.29280 NH20 C1 1
32 1 1 3 1 5 1 6 1 0 0 0 0 0.000000 0.000000 1.485450 1XA 0 -0.27100 -0.27100 NH20 N1 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.395390 0.000000 2.030670 1XA 0 -0.13440 -0.13440 NH20 C3 3
3 3 1 12 1 13 1 14 1 0 0 0 0 1.346440 -0.036736 3.541130 1XA 0 -0.49940 -0.49940 NH20 C4 4
18 2 1 0 0 0 0 0 0 0 0 0 0 -0.710186 1.058470 1.952040 1XA 0 -0.66460 -0.66460 NH20 O1 5
44 2 1 0 0 0 0 0 0 0 0 0 0 -0.428018 -0.896952 1.787450 1XA 0 0.37130 0.37130 NH20 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.542473 -0.861727 -0.399982 1XA 0 0.15760 0.15760 NH20 H1 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.044260 -0.007261 -0.304783 1XA 0 0.21310 0.21310 NH20 H3 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.459715 0.939255 -0.300946 1XA 0 0.20550 0.20550 NH20 H4 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.941670 -0.850348 1.605340 1XA 0 0.15870 0.15870 NH20 H5 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.825620 0.934790 1.667430 1XA 0 0.19920 0.19920 NH20 H6 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.353250 0.055516 3.954990 1XA 0 0.16710 0.16710 NH20 H7 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.723394 0.787869 3.883250 1XA 0 0.23840 0.23840 NH20 H8 13
41 4 1 0 0 0 0 0 0 0 0 0 0 0.919232 -0.979217 3.897980 1XA 0 0.15110 0.15110 NH20 H9 14
14 NH20B METHYLETHYLAMINE OXIDE, CNCC GAUCHE
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.30380 -0.30380 NH20 C1 1
32 1 1 3 1 5 1 6 1 0 0 0 0 0.000000 0.000000 1.485930 1XA 0 -0.27120 -0.27120 NH20 N1 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.379930 0.000000 2.063270 1XA 0 -0.13470 -0.13470 NH20 C3 3
3 3 1 12 1 13 1 14 1 0 0 0 0 2.211660 -1.226630 1.733090 1XA 0 -0.52350 -0.52350 NH20 C4 4
18 2 1 0 0 0 0 0 0 0 0 0 0 -0.695054 1.072890 1.945740 1XA 0 -0.66380 -0.66380 NH20 O1 5
44 2 1 0 0 0 0 0 0 0 0 0 0 -0.443088 -0.889311 1.786400 1XA 0 0.37110 0.37110 NH20 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.484945 -0.887380 -0.414590 1XA 0 0.16040 0.16040 NH20 H1 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.045960 0.054187 -0.293405 1XA 0 0.21560 0.21560 NH20 H3 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.508572 0.914508 -0.300547 1XA 0 0.20250 0.20250 NH20 H4 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.822430 0.930921 1.705250 1XA 0 0.20150 0.20150 NH20 H5 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.202090 0.107363 3.133870 1XA 0 0.21420 0.21420 NH20 H6 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.141610 -1.197690 2.306580 1XA 0 0.19070 0.19070 NH20 H7 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.688910 -2.149140 2.005080 1XA 0 0.16550 0.16550 NH20 H8 13
41 4 1 0 0 0 0 0 0 0 0 0 0 2.477140 -1.277620 0.675241 1XA 0 0.17560 0.17560 NH20 H9 14
14 NH21A METHYLETHYLHYDROXYLAMINE, CNCC ANTI
3 8 1 7 1 6 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.26770 -0.26770 NH21 C1 1
26 1 1 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.458290 1XA 0 -0.28380 -0.28380 NH21 N1 2
3 2 1 10 1 9 1 4 1 0 0 0 0 1.366810 0.000000 1.980140 1XA 0 -0.09960 -0.09960 NH21 C3 3
3 3 1 13 1 12 1 11 1 0 0 0 0 1.376060 0.033678 3.496450 1XA 0 -0.48790 -0.48790 NH21 C4 4
16 2 1 14 1 0 0 0 0 0 0 0 0 -0.548683 -1.299730 1.825190 1XA 0 -0.62530 -0.62530 NH21 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.578820 -0.836866 -0.415136 1XA 0 0.15540 0.15540 NH21 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.030780 -0.072115 -0.348468 1XA 0 0.17690 0.17690 NH21 H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.427207 0.945821 -0.342817 1XA 0 0.16220 0.16220 NH21 H3 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.919400 -0.876596 1.606520 1XA 0 0.15490 0.15490 NH21 H4 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.847860 0.898218 1.577400 1XA 0 0.16020 0.16020 NH21 H5 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.400750 0.092952 3.873270 1XA 0 0.15840 0.15840 NH21 H6 11
41 4 1 0 0 0 0 0 0 0 0 0 0 0.821946 0.903543 3.857350 1XA 0 0.16480 0.16480 NH21 H7 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.914407 -0.869332 3.897830 1XA 0 0.17880 0.17880 NH21 H8 13
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.322670 -1.040670 2.355420 1XA 0 0.45250 0.45250 NH21 H9 14
14 NH21B METHYLETHYLHYDROXYLAMINE, CNCC GAUCHE
3 8 1 7 1 6 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.27410 -0.27410 NH21 C1 1
26 1 1 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.457590 1XA 0 -0.28210 -0.28210 NH21 N1 2
3 2 1 10 1 9 1 4 1 0 0 0 0 1.348170 0.000000 2.034830 1XA 0 -0.10660 -0.10660 NH21 C3 3
3 3 1 13 1 12 1 11 1 0 0 0 0 2.266430 -1.144320 1.620750 1XA 0 -0.50620 -0.50620 NH21 C4 4
16 2 1 14 1 0 0 0 0 0 0 0 0 -0.600891 -1.270970 1.836770 1XA 0 -0.62590 -0.62590 NH21 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.469059 -0.891259 -0.432996 1XA 0 0.16200 0.16200 NH21 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.034780 0.051176 -0.341795 1XA 0 0.17550 0.17550 NH21 H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.529856 0.894272 -0.339691 1XA 0 0.15990 0.15990 NH21 H3 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.788070 0.968907 1.771060 1XA 0 0.16200 0.16200 NH21 H4 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.210740 -0.007674 3.119880 1XA 0 0.17050 0.17050 NH21 H5 10
41 4 1 0 0 0 0 0 0 0 0 0 0 3.193950 -1.102170 2.198820 1XA 0 0.15970 0.15970 NH21 H6 11
41 4 1 0 0 0 0 0 0 0 0 0 0 1.782620 -2.103070 1.813920 1XA 0 0.19560 0.19560 NH21 H7 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.534030 -1.094470 0.563035 1XA 0 0.15750 0.15750 NH21 H8 13
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.354050 -0.970823 2.375440 1XA 0 0.45210 0.45210 NH21 H9 14
11 NH22A ETHYLAMINE N-OXIDE ONCC GAUCHE
44 2 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.38000 0.38000 NH22 H1 1
32 1 1 6 1 5 1 3 1 0 0 0 0 0.000000 0.000000 1.036600 1XA 0 -0.35240 -0.35240 NH22 N1 2
3 2 1 8 1 7 1 4 1 0 0 0 0 1.428720 0.000000 1.487570 1XA 0 -0.16160 -0.16160 NH22 C3 3
3 3 1 11 1 10 1 9 1 0 0 0 0 1.472890 -0.068705 2.996620 1XA 0 -0.49780 -0.49780 NH22 C4 4
18 2 1 0 0 0 0 0 0 0 0 0 0 -0.706734 1.039850 1.541420 1XA 0 -0.66690 -0.66690 NH22 O1 5
44 2 1 0 0 0 0 0 0 0 0 0 0 -0.406859 -0.916868 1.306010 1XA 0 0.37000 0.37000 NH22 H2 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.947410 -0.838652 1.006830 1XA 0 0.15880 0.15880 NH22 H5 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.829770 0.944144 1.117400 1XA 0 0.20730 0.20730 NH22 H6 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.501250 0.026136 3.351880 1XA 0 0.17010 0.17010 NH22 H7 9
41 4 1 0 0 0 0 0 0 0 0 0 0 0.864984 0.742177 3.394550 1XA 0 0.23970 0.23970 NH22 H8 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.075630 -1.022790 3.357130 1XA 0 0.15270 0.15270 NH22 H9 11
11 NH22B ETHYLAMINE N-OXIDE, ONCC ANTI
44 2 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.36950 0.36950 NH22 H1 1
32 1 1 6 1 5 1 3 1 0 0 0 0 0.000000 0.000000 1.038110 1XA 0 -0.34940 -0.34940 NH22 N1 2
3 2 1 8 1 7 1 4 1 0 0 0 0 1.425170 0.000000 1.484840 1XA 0 -0.15680 -0.15680 NH22 C3 3
3 3 1 11 1 10 1 9 1 0 0 0 0 2.225990 -1.157720 0.917777 1XA 0 -0.52590 -0.52590 NH22 C4 4
18 2 1 0 0 0 0 0 0 0 0 0 0 -0.701466 1.039290 1.551600 1XA 0 -0.66570 -0.66570 NH22 O1 5
44 2 1 0 0 0 0 0 0 0 0 0 0 -0.407713 -0.917941 1.300520 1XA 0 0.36950 0.36950 NH22 H2 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.801970 0.975756 1.178020 1XA 0 0.21190 0.21190 NH22 H5 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.364260 -0.010560 2.573120 1XA 0 0.21180 0.21180 NH22 H6 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.256170 -1.108490 1.277370 1XA 0 0.19540 0.19540 NH22 H7 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.813690 -2.122600 1.227400 1XA 0 0.16990 0.16990 NH22 H8 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.256050 -1.129640 -0.175490 1XA 0 0.16990 0.16990 NH22 H9 11
11 NH23A ETHYLHYDROXYLAMINE, ONCC GAUCHE
43 2 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.35580 0.35580 NH23 H1 1
26 1 1 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.022260 1XA 0 -0.39340 -0.39340 NH23 N1 2
3 2 1 4 1 6 1 7 1 0 0 0 0 1.395360 0.000000 1.465610 1XA 0 -0.12070 -0.12070 NH23 C3 3
3 3 1 8 1 9 1 10 1 0 0 0 0 1.474610 0.050311 2.979320 1XA 0 -0.48450 -0.48450 NH23 C4 4
16 2 1 11 1 0 0 0 0 0 0 0 0 -0.526055 -1.321300 1.325830 1XA 0 -0.63400 -0.63400 NH23 O1 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.936350 -0.876377 1.082420 1XA 0 0.16100 0.16100 NH23 H4 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.847380 0.896849 1.025810 1XA 0 0.15930 0.15930 NH23 H5 7
41 4 1 0 0 0 0 0 0 0 0 0 0 2.514650 0.100886 3.312120 1XA 0 0.15870 0.15870 NH23 H6 8
41 4 1 0 0 0 0 0 0 0 0 0 0 0.943549 0.928182 3.354840 1XA 0 0.16670 0.16670 NH23 H7 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.020990 -0.844415 3.408640 1XA 0 0.17720 0.17720 NH23 H8 10
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.294000 -1.102390 1.880340 1XA 0 0.45390 0.45390 NH23 H9 11
11 NH23B ETHYLHYDROXYLAMINE, ONCC ANTI
43 2 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.34940 0.34940 NH23 H1 1
26 1 1 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.023150 1XA 0 -0.39230 -0.39230 NH23 N1 2
3 2 1 4 1 6 1 7 1 0 0 0 0 1.396920 0.000000 1.459160 1XA 0 -0.10960 -0.10960 NH23 C3 3
3 3 1 8 1 9 1 10 1 0 0 0 0 2.064450 1.281520 0.986972 1XA 0 -0.50640 -0.50640 NH23 C4 4
16 2 1 11 1 0 0 0 0 0 0 0 0 -0.525612 -1.319550 1.329740 1XA 0 -0.63010 -0.63010 NH23 O1 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.391530 -0.053112 2.550920 1XA 0 0.16920 0.16920 NH23 H4 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.934080 -0.883935 1.088940 1XA 0 0.16010 0.16010 NH23 H5 7
41 4 1 0 0 0 0 0 0 0 0 0 0 3.095760 1.329280 1.344640 1XA 0 0.17140 0.17140 NH23 H6 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.088710 1.334860 -0.105812 1XA 0 0.15610 0.15610 NH23 H7 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.524850 2.154220 1.360630 1XA 0 0.17910 0.17910 NH23 H8 10
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.285460 -1.097340 1.894420 1XA 0 0.45300 0.45300 NH23 H9 11
9 OH02A GAUCHE-ETHANOL
3 2 1 4 1 5 1 6 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.50000 -0.50000 ETHA C1 1
3 1 1 3 1 7 1 8 1 0 0 0 0 0.000000 0.000000 1.518290 1XA 0 0.00740 0.00740 ETHA C2 2
16 2 1 9 1 0 0 0 0 0 0 0 0 1.320440 0.000000 2.059350 1XA 0 -0.73580 -0.73580 ETHA O3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 0.459506 0.914681 -0.388125 1XA 0 0.14880 0.14880 ETHA H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.568654 -0.854140 -0.373136 1XA 0 0.17840 0.17840 ETHA H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.019300 -0.055546 -0.393466 1XA 0 0.16030 0.16030 ETHA H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.462751 -0.912047 1.901030 1XA 0 0.17070 0.17070 ETHA H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.581425 0.849771 1.902890 1XA 0 0.14080 0.14080 ETHA H8 8
42 3 1 0 0 0 0 0 0 0 0 0 0 1.745570 0.825700 1.773650 1XA 0 0.42940 0.42940 ETHA H9 9
9 OH02B TRANS-ETHANOL
3 2 1 4 1 5 1 6 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48300 -0.48300 ETHA C1 1
3 1 1 3 1 7 1 8 1 0 0 0 0 0.000000 0.000000 1.511880 1XA 0 0.00520 0.00520 ETHA C2 2
16 2 1 9 1 0 0 0 0 0 0 0 0 1.365090 0.000000 1.929870 1XA 0 -0.73760 -0.73760 ETHA O3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 0.517478 0.885980 -0.372992 1XA 0 0.17490 0.17490 ETHA H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.518675 -0.885286 -0.372982 1XA 0 0.17490 0.17490 ETHA H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.022360 -0.000696 -0.387336 1XA 0 0.15350 0.15350 ETHA H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.526657 -0.886748 1.891790 1XA 0 0.13880 0.13880 ETHA H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.526732 0.886686 1.891810 1XA 0 0.13880 0.13880 ETHA H8 8
42 3 1 0 0 0 0 0 0 0 0 0 0 1.376650 0.000257 2.901010 1XA 0 0.43460 0.43460 ETHA H9 9
9 OH02J ETHANOL, C-C-O-H = 0 DEG
3 2 1 4 1 5 1 6 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.54240 -0.54240 ETHA C1 1
3 1 1 3 1 7 1 8 1 0 0 0 0 0.000000 0.000000 1.517240 1XA 0 0.04520 0.04520 ETHA C2 2
16 2 1 9 1 0 0 0 0 0 0 0 0 1.318880 0.000000 2.069720 1XA 0 -0.75440 -0.75440 ETHA O3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 0.510965 0.888650 -0.383023 1XA 0 0.16620 0.16620 ETHA H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.510645 -0.888753 -0.383017 1XA 0 0.16620 0.16620 ETHA H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.019870 0.000035 -0.393276 1XA 0 0.17420 0.17420 ETHA H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.527757 -0.883909 1.893120 1XA 0 0.15330 0.15330 ETHA H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.528299 0.883510 1.893340 1XA 0 0.15340 0.15340 ETHA H8 8
42 3 1 0 0 0 0 0 0 0 0 0 0 1.950030 0.000000 1.333680 1XA 0 0.43830 0.43830 ETHA H9 9
9 OH02K ETHANOL, C-C-O-H = 30 DEG
3 2 1 4 1 5 1 6 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.52830 -0.52830 ETHA C1 1
3 1 1 3 1 7 1 8 1 0 0 0 0 0.000000 0.000000 1.517540 1XA 0 0.03230 0.03230 ETHA C2 2
16 2 1 9 1 0 0 0 0 0 0 0 0 1.319110 0.000000 2.065250 1XA 0 -0.74610 -0.74610 ETHA O3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 0.478201 0.906617 -0.385049 1XA 0 0.15430 0.15430 ETHA H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.544046 -0.867948 -0.380454 1XA 0 0.17570 0.17570 ETHA H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.019620 -0.029447 -0.393861 1XA 0 0.17010 0.17010 ETHA H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.487964 -0.898000 1.904510 1XA 0 0.16500 0.16500 ETHA H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.561775 0.867758 1.889870 1XA 0 0.14390 0.14390 ETHA H8 8
42 3 1 0 0 0 0 0 0 0 0 0 0 1.894560 0.463193 1.435500 1XA 0 0.43310 0.43310 ETHA H9 9
9 OH02L ETHANOL, C-C-O-H = 60 DEG
3 2 1 4 1 5 1 6 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.50200 -0.50200 ETHA C1 1
3 1 1 3 1 7 1 8 1 0 0 0 0 0.000000 0.000000 1.517920 1XA 0 0.00910 0.00910 ETHA C2 2
16 2 1 9 1 0 0 0 0 0 0 0 0 1.319950 0.000000 2.059400 1XA 0 -0.73600 -0.73600 ETHA O3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 0.461530 0.914069 -0.387961 1XA 0 0.14870 0.14870 ETHA H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.566782 -0.855385 -0.373290 1XA 0 0.17840 0.17840 ETHA H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.019340 -0.051539 -0.393808 1XA 0 0.16120 0.16120 ETHA H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.463112 -0.911889 1.900640 1XA 0 0.17050 0.17050 ETHA H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.581509 0.850503 1.901850 1XA 0 0.14080 0.14080 ETHA H8 8
42 3 1 0 0 0 0 0 0 0 0 0 0 1.759940 0.804473 1.737870 1XA 0 0.42930 0.42930 ETHA H9 9
9 OH02M ETHANOL, C-C-O-H = 90 DEG
3 2 1 4 1 5 1 6 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48440 -0.48440 ETHA C1 1
3 1 1 3 1 7 1 8 1 0 0 0 0 0.000000 0.000000 1.517960 1XA 0 -0.00180 -0.00180 ETHA C2 2
16 2 1 9 1 0 0 0 0 0 0 0 0 1.330050 0.000000 2.043180 1XA 0 -0.73860 -0.73860 ETHA O3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 0.457288 0.914444 -0.388010 1XA 0 0.15250 0.15250 ETHA H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.573621 -0.852295 -0.368878 1XA 0 0.17760 0.17760 ETHA H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.019410 -0.065912 -0.392697 1XA 0 0.15350 0.15350 ETHA H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.468318 -0.913967 1.893140 1XA 0 0.16740 0.16740 ETHA H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.579500 0.846008 1.910120 1XA 0 0.14000 0.14000 ETHA H8 8
42 3 1 0 0 0 0 0 0 0 0 0 0 1.600790 0.924849 2.150090 1XA 0 0.43380 0.43380 ETHA H9 9
9 OH02N ETHANOL, C-C-O-H = 120 DEG
3 2 1 4 1 5 1 6 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47790 -0.47790 ETHA C1 1
3 1 1 3 1 7 1 8 1 0 0 0 0 0.000000 0.000000 1.515170 1XA 0 0.00110 0.00110 ETHA C2 2
16 2 1 9 1 0 0 0 0 0 0 0 0 1.348330 0.000000 1.996850 1XA 0 -0.74390 -0.74390 ETHA O3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 0.464544 0.912077 -0.381178 1XA 0 0.16090 0.16090 ETHA H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.570468 -0.854698 -0.369045 1XA 0 0.17650 0.17650 ETHA H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.019650 -0.065749 -0.390905 1XA 0 0.15050 0.15050 ETHA H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.499997 -0.898409 1.894200 1XA 0 0.15680 0.15680 ETHA H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.555491 0.864860 1.896990 1XA 0 0.13800 0.13800 ETHA H8 8
42 3 1 0 0 0 0 0 0 0 0 0 0 1.478750 0.796262 2.531620 1XA 0 0.43800 0.43800 ETHA H9 9
9 OH02O ETHANOL, C-C-O-H = 150 DEG
3 2 1 4 1 5 1 6 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48030 -0.48030 ETHA C1 1
3 1 1 3 1 7 1 8 1 0 0 0 0 0.000000 0.000000 1.512690 1XA 0 0.00470 0.00470 ETHA C2 2
16 2 1 9 1 0 0 0 0 0 0 0 0 1.361670 0.000000 1.947800 1XA 0 -0.74080 -0.74080 ETHA O3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 0.484272 0.903842 -0.374249 1XA 0 0.16970 0.16970 ETHA H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.552813 -0.865455 -0.371720 1XA 0 0.17620 0.17620 ETHA H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.021050 -0.044800 -0.389377 1XA 0 0.15210 0.15210 ETHA H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.523611 -0.884844 1.899290 1XA 0 0.14550 0.14550 ETHA H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.530250 0.885695 1.886250 1XA 0 0.13650 0.13650 ETHA H8 8
42 3 1 0 0 0 0 0 0 0 0 0 0 1.404140 0.461073 2.799760 1XA 0 0.43640 0.43640 ETHA H9 9
9 OH02P ETHANOL, C-C-O-H = 180 DEG
3 2 1 4 1 5 1 6 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48300 -0.48300 ETHA C1 1
3 1 1 3 1 7 1 8 1 0 0 0 0 0.000000 0.000000 1.511860 1XA 0 0.00520 0.00520 ETHA C2 2
16 2 1 9 1 0 0 0 0 0 0 0 0 1.365090 0.000000 1.930000 1XA 0 -0.73760 -0.73760 ETHA O3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 0.517845 0.885655 -0.373115 1XA 0 0.17490 0.17490 ETHA H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.517844 -0.885692 -0.373058 1XA 0 0.17490 0.17490 ETHA H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.022500 0.000072 -0.387031 1XA 0 0.15350 0.15350 ETHA H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.526832 -0.886606 1.891790 1XA 0 0.13880 0.13880 ETHA H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.526587 0.886847 1.891620 1XA 0 0.13880 0.13880 ETHA H8 8
42 3 1 0 0 0 0 0 0 0 0 0 0 1.376500 0.000000 2.901140 1XA 0 0.43460 0.43460 ETHA H9 9
12 OH03A N-PROPANOL (C-C-O-H G; C-C-C-O A)
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49250 -0.49250 ANPR C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.524790 1XA 0 -0.33030 -0.33030 ANPR C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.406100 0.000000 2.102590 1XA 0 0.02110 0.02110 ANPR C3 3
16 3 1 12 1 0 0 0 0 0 0 0 0 1.416450 0.063754 3.527680 1XA 0 -0.74130 -0.74130 ANPR O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.506604 0.887573 -0.390050 1XA 0 0.16240 0.16240 ANPR H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.516178 -0.880272 -0.394533 1XA 0 0.15840 0.15840 ANPR H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.018340 -0.004305 -0.396208 1XA 0 0.16970 0.16970 ANPR H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.537811 -0.881961 1.896180 1XA 0 0.14360 0.14360 ANPR H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.528240 0.877519 1.910670 1XA 0 0.17480 0.17480 ANPR H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.949510 0.888831 1.771160 1XA 0 0.16700 0.16700 ANPR H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.962830 -0.878224 1.741800 1XA 0 0.13740 0.13740 ANPR H11 11
42 4 1 0 0 0 0 0 0 0 0 0 0 0.978545 -0.741304 3.850780 1XA 0 0.42970 0.42970 ANPR H12 12
12 OH03B N-PROPANOL (C-C-O-H G+; C-C-C-O G-)
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.50120 -0.50120 ANPR C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.524500 1XA 0 -0.31640 -0.31640 ANPR C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.401570 0.000000 2.115890 1XA 0 0.00320 0.00320 ANPR C3 3
16 3 1 12 1 0 0 0 0 0 0 0 0 2.145910 -1.167580 1.769540 1XA 0 -0.74310 -0.74310 ANPR O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.548355 0.862178 -0.393885 1XA 0 0.15480 0.15480 ANPR H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.462222 -0.910069 -0.392280 1XA 0 0.15650 0.15650 ANPR H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.017090 0.042750 -0.397045 1XA 0 0.17300 0.17300 ANPR H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.531323 -0.881768 1.897080 1XA 0 0.17240 0.17240 ANPR H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.535483 0.881867 1.896920 1XA 0 0.15420 0.15420 ANPR H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.353440 -0.003312 3.207530 1XA 0 0.17230 0.17230 ANPR H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.938770 0.910794 1.810890 1XA 0 0.13700 0.13700 ANPR H11 11
42 4 1 0 0 0 0 0 0 0 0 0 0 2.365300 -1.100790 0.826309 1XA 0 0.43720 0.43720 ANPR H12 12
12 OH03C N-PROPANOL (C-C-O-H G+, C-C-C-O G+)
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47760 -0.47760 ANPR C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.523160 1XA 0 -0.33180 -0.33180 ANPR C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.405860 0.000000 2.104370 1XA 0 0.00590 0.00590 ANPR C3 3
16 3 1 12 1 0 0 0 0 0 0 0 0 2.174320 1.127510 1.682780 1XA 0 -0.73760 -0.73760 ANPR O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.480517 -0.904409 -0.384887 1XA 0 0.15680 0.15680 ANPR H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.554058 0.859577 -0.380732 1XA 0 0.18060 0.18060 ANPR H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.017270 0.036925 -0.398418 1XA 0 0.15900 0.15900 ANPR H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.538608 0.880139 1.899220 1XA 0 0.14420 0.14420 ANPR H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.538080 -0.875629 1.906610 1XA 0 0.15750 0.15750 ANPR H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.367530 -0.058204 3.201770 1XA 0 0.14570 0.14570 ANPR H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.961620 -0.871277 1.746980 1XA 0 0.16770 0.16770 ANPR H11 11
42 4 1 0 0 0 0 0 0 0 0 0 0 1.737890 1.918220 2.042610 1XA 0 0.42950 0.42950 ANPR H12 12
12 OH03D N-PROPANOL (C-C-O-H A; C-C-C-O A)
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49380 -0.49380 ANPR C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.524370 1XA 0 -0.31320 -0.31320 ANPR C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.401160 0.000000 2.097870 1XA 0 0.01800 0.01800 ANPR C3 3
16 3 1 12 1 0 0 0 0 0 0 0 0 1.282390 0.000442 3.519830 1XA 0 -0.74390 -0.74390 ANPR O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.509278 0.884265 -0.394677 1XA 0 0.15670 0.15670 ANPR H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.509401 -0.884194 -0.394673 1XA 0 0.15670 0.15670 ANPR H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.019540 -0.000034 -0.393145 1XA 0 0.16910 0.16910 ANPR H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.526810 -0.879115 1.908450 1XA 0 0.17190 0.17190 ANPR H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.526943 0.879014 1.908440 1XA 0 0.17190 0.17190 ANPR H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.948680 0.887304 1.746040 1XA 0 0.13580 0.13580 ANPR H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.948660 -0.887410 1.746420 1XA 0 0.13580 0.13580 ANPR H11 11
42 4 1 0 0 0 0 0 0 0 0 0 0 2.179730 0.000007 3.891450 1XA 0 0.43490 0.43490 ANPR H12 12
12 OH03E N-PROPANOL (C-C-O-H A; C-C-C-O G)
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48160 -0.48160 ANPR C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.523540 1XA 0 -0.31460 -0.31460 ANPR C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.398870 0.000000 2.104940 1XA 0 0.00470 0.00470 ANPR C3 3
16 3 1 12 1 0 0 0 0 0 0 0 0 2.040520 1.202260 1.678020 1XA 0 -0.74150 -0.74150 ANPR O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.506764 -0.889298 -0.387712 1XA 0 0.14770 0.14770 ANPR H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.521048 0.879654 -0.380204 1XA 0 0.18990 0.18990 ANPR H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.019810 0.003628 -0.393954 1XA 0 0.15720 0.15720 ANPR H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.525889 0.883327 1.900630 1XA 0 0.17070 0.17070 ANPR H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.532915 -0.878805 1.905490 1XA 0 0.15180 0.15180 ANPR H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.352690 -0.050285 3.202390 1XA 0 0.14350 0.14350 ANPR H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.948940 -0.885234 1.751590 1XA 0 0.13610 0.13610 ANPR H11 11
42 4 1 0 0 0 0 0 0 0 0 0 0 2.952980 1.185100 2.010000 1XA 0 0.43610 0.43610 ANPR H12 12
12 OH04A ANTI-GAUCHE ISOPROPANOL
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49450 -0.49450 IPRO C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.520280 1XA 0 0.16350 0.16350 IPRO C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.399770 0.000000 2.097950 1XA 0 -0.47670 -0.47670 IPRO C3 3
16 2 1 12 1 0 0 0 0 0 0 0 0 -0.628819 1.181790 2.029160 1XA 0 -0.74640 -0.74640 IPRO O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.526164 0.885602 -0.365821 1XA 0 0.17320 0.17320 IPRO H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.492261 -0.893171 -0.395863 1XA 0 0.16010 0.16010 IPRO H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.022520 0.020405 -0.392041 1XA 0 0.14940 0.14940 IPRO H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.537472 -0.890770 1.881670 1XA 0 0.14060 0.14060 IPRO H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.948150 -0.893681 1.788340 1XA 0 0.15240 0.15240 IPRO H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.939520 0.884744 1.750380 1XA 0 0.16930 0.16930 IPRO H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.356520 0.028314 3.188680 1XA 0 0.17810 0.17810 IPRO H11 11
42 4 1 0 0 0 0 0 0 0 0 0 0 -1.535360 1.201880 1.677800 1XA 0 0.43100 0.43100 IPRO H12 12
12 OH04B GAUCHE-GAUCHE ISOPROPANOL
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49110 -0.49110 IPRO C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.520600 1XA 0 0.16310 0.16310 IPRO C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.404800 0.000000 2.102660 1XA 0 -0.49110 -0.49110 IPRO C3 3
16 2 1 12 1 0 0 0 0 0 0 0 0 -0.761187 1.100760 2.029060 1XA 0 -0.74340 -0.74340 IPRO O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.523366 0.885925 -0.377432 1XA 0 0.14380 0.14380 IPRO H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.506266 -0.884119 -0.398372 1XA 0 0.15960 0.15960 IPRO H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.025150 0.019109 -0.375915 1XA 0 0.18070 0.18070 IPRO H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.539914 -0.880970 1.881420 1XA 0 0.16940 0.16940 IPRO H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.966090 -0.884868 1.788600 1XA 0 0.15960 0.15960 IPRO H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.954370 0.885164 1.762530 1XA 0 0.14380 0.14380 IPRO H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.359610 0.020510 3.193600 1XA 0 0.18070 0.18070 IPRO H11 11
42 4 1 0 0 0 0 0 0 0 0 0 0 -0.314126 1.911740 1.729700 1XA 0 0.42480 0.42480 IPRO H12 12
12 OH04J ISOPROPANOL, HCOH = 0 DEG
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.46960 -0.46960 IPOH C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.518190 1XA 0 0.14700 0.14700 IPOH C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.403210 0.000000 2.097750 1XA 0 -0.46960 -0.46960 IPOH C3 3
16 2 1 12 1 0 0 0 0 0 0 0 0 -0.671633 1.190990 1.967460 1XA 0 -0.75190 -0.75190 IPOH O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.023720 0.003847 -0.381544 1XA 0 0.16310 0.16310 IPOH H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.502778 0.900895 -0.361359 1XA 0 0.17070 0.17070 IPOH H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.521327 -0.876275 -0.396798 1XA 0 0.15020 0.15020 IPOH H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.538108 -0.887968 1.878130 1XA 0 0.13900 0.13900 IPOH H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.365110 0.004136 3.189600 1XA 0 0.16310 0.16310 IPOH H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.968890 -0.876401 1.767610 1XA 0 0.15020 0.15020 IPOH H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.929170 0.900777 1.770720 1XA 0 0.17070 0.17070 IPOH H11 11
42 4 1 0 0 0 0 0 0 0 0 0 0 -1.445770 0.923619 2.485280 1XA 0 0.43690 0.43690 IPOH H12 12
12 OH04K ISOPROPANOL, HCOH = 30 DEG
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47260 -0.47260 IPOH C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.514530 1XA 0 0.14970 0.14970 IPOH C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.405840 0.000000 2.095210 1XA 0 -0.47520 -0.47520 IPOH C3 3
16 2 1 12 1 0 0 0 0 0 0 0 0 -0.694431 1.188930 1.923600 1XA 0 -0.74810 -0.74810 IPOH O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.023760 -0.005722 -0.379536 1XA 0 0.17230 0.17230 IPOH H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.495983 0.904679 -0.361776 1XA 0 0.17110 0.17110 IPOH H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.530918 -0.871737 -0.392333 1XA 0 0.15180 0.15180 IPOH H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.533221 -0.887651 1.885290 1XA 0 0.13910 0.13910 IPOH H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.371750 0.025358 3.188070 1XA 0 0.15380 0.15380 IPOH H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.962750 -0.890912 1.789000 1XA 0 0.15210 0.15210 IPOH H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.941490 0.887815 1.749600 1XA 0 0.17140 0.17140 IPOH H11 11
42 4 1 0 0 0 0 0 0 0 0 0 0 -1.138620 0.996988 2.764970 1XA 0 0.43440 0.43440 IPOH H12 12
12 OH04L ISOPROPANOL, HCOH = 60 DEG
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47660 -0.47660 IPOH C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.514130 1XA 0 0.16220 0.16220 IPOH C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.405180 0.000000 2.094460 1XA 0 -0.49280 -0.49280 IPOH C3 3
16 2 1 12 1 0 0 0 0 0 0 0 0 -0.709687 1.181580 1.902100 1XA 0 -0.74600 -0.74600 IPOH O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.024680 0.025519 -0.376314 1XA 0 0.17780 0.17780 IPOH H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.524642 0.886381 -0.365899 1XA 0 0.16950 0.16950 IPOH H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.498399 -0.891860 -0.389044 1XA 0 0.15250 0.15250 IPOH H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.538261 -0.890807 1.874090 1XA 0 0.14030 0.14030 IPOH H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.376850 0.022147 3.189040 1XA 0 0.14940 0.14940 IPOH H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.958920 -0.893661 1.791860 1XA 0 0.15940 0.15940 IPOH H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.944160 0.885084 1.746760 1XA 0 0.17310 0.17310 IPOH H11 11
42 4 1 0 0 0 0 0 0 0 0 0 0 -0.759126 1.184240 2.873340 1XA 0 0.43110 0.43110 IPOH H12 12
12 OH04M ISOPROPANOL, HCOH = 90 DEG
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47580 -0.47580 IPOH C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.516050 1XA 0 0.18330 0.18330 IPOH C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.404410 0.000000 2.093080 1XA 0 -0.51940 -0.51940 IPOH C3 3
16 2 1 12 1 0 0 0 0 0 0 0 0 -0.726384 1.170230 1.913030 1XA 0 -0.75560 -0.75560 IPOH O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.024900 0.060272 -0.372555 1XA 0 0.17940 0.17940 IPOH H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.552901 0.867056 -0.370297 1XA 0 0.16440 0.16440 IPOH H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.461934 -0.911348 -0.389705 1XA 0 0.15010 0.15010 IPOH H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.541517 -0.894067 1.861980 1XA 0 0.14440 0.14440 IPOH H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.380410 0.007169 3.188360 1XA 0 0.15480 0.15480 IPOH H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.959120 -0.888191 1.778930 1XA 0 0.16880 0.16880 IPOH H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.943600 0.887862 1.750480 1XA 0 0.17150 0.17150 IPOH H11 11
42 4 1 0 0 0 0 0 0 0 0 0 0 -0.405072 1.434460 2.791080 1XA 0 0.43410 0.43410 IPOH H12 12
12 OH04N ISOPROPANOL, HCOH = 120 DEG
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47370 -0.47370 IPOH C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.517780 1XA 0 0.19250 0.19250 IPOH C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.404940 0.000000 2.094910 1XA 0 -0.53430 -0.53430 IPOH C3 3
16 2 1 12 1 0 0 0 0 0 0 0 0 -0.747767 1.141990 1.963610 1XA 0 -0.76360 -0.76360 IPOH O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.025580 0.051622 -0.371786 1XA 0 0.17910 0.17910 IPOH H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.543799 0.872940 -0.371763 1XA 0 0.15660 0.15660 IPOH H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.471274 -0.905675 -0.394076 1XA 0 0.14840 0.14840 IPOH H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.530986 -0.892587 1.874920 1XA 0 0.15380 0.15380 IPOH H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.375820 0.005218 3.188990 1XA 0 0.16810 0.16810 IPOH H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.962220 -0.884285 1.775490 1XA 0 0.17350 0.17350 IPOH H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.949850 0.886292 1.752380 1XA 0 0.16100 0.16100 IPOH H11 11
42 4 1 0 0 0 0 0 0 0 0 0 0 -0.170368 1.676680 2.531070 1XA 0 0.43830 0.43830 IPOH H12 12
12 OH04O ISOPROPANOL, HCOH = 150 DEG
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47710 -0.47710 IPOH C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.519270 1XA 0 0.17590 0.17590 IPOH C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.404530 0.000000 2.101030 1XA 0 -0.51720 -0.51720 IPOH C3 3
16 2 1 12 1 0 0 0 0 0 0 0 0 -0.759371 1.111480 2.013530 1XA 0 -0.75250 -0.75250 IPOH O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.025880 0.028383 -0.372866 1XA 0 0.17970 0.17970 IPOH H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.525734 0.884180 -0.374479 1XA 0 0.14850 0.14850 IPOH H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.495882 -0.890791 -0.397884 1XA 0 0.15190 0.15190 IPOH H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.527714 -0.885423 1.890290 1XA 0 0.16490 0.16490 IPOH H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.364620 0.015113 3.193120 1XA 0 0.17850 0.17850 IPOH H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.964950 -0.883925 1.784920 1XA 0 0.16880 0.16880 IPOH H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.955650 0.883815 1.758190 1XA 0 0.14800 0.14800 IPOH H11 11
42 4 1 0 0 0 0 0 0 0 0 0 0 -0.138945 1.848430 2.142640 1XA 0 0.43060 0.43060 IPOH H12 12
12 OH04P ISOPROPANOL, HCOH = 180 DEG
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49110 -0.49110 IPOH C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.520460 1XA 0 0.16300 0.16300 IPOH C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.404430 0.000000 2.102950 1XA 0 -0.49110 -0.49110 IPOH C3 3
16 2 1 12 1 0 0 0 0 0 0 0 0 -0.762154 1.100440 2.029310 1XA 0 -0.74340 -0.74340 IPOH O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.025060 0.019576 -0.376136 1XA 0 0.18080 0.18080 IPOH H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.523756 0.885697 -0.377460 1XA 0 0.14380 0.14380 IPOH H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.506155 -0.884353 -0.398087 1XA 0 0.15960 0.15960 IPOH H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.539874 -0.881255 1.880930 1XA 0 0.16930 0.16930 IPOH H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.359060 0.019446 3.193900 1XA 0 0.18080 0.18080 IPOH H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.965900 -0.884504 1.788040 1XA 0 0.15960 0.15960 IPOH H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.953940 0.885544 1.763730 1XA 0 0.14380 0.14380 IPOH H11 11
42 4 1 0 0 0 0 0 0 0 0 0 0 -0.314304 1.911460 1.730280 1XA 0 0.42470 0.42470 IPOH H12 12
16 OH06A EQ CYCLOPENTANOL, CS
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.18430 0.18430 EQCY C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.526440 1XA 0 -0.33780 -0.33780 EQCY C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.490090 0.000000 1.887480 1XA 0 -0.33720 -0.33720 EQCY C3 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.207790 -0.694588 0.694612 1XA 0 -0.33610 -0.33610 EQCY C4 4
3 1 1 4 1 14 1 15 1 0 0 0 0 1.106300 -0.999578 -0.332085 1XA 0 -0.33900 -0.33900 EQCY C5 5
16 1 1 16 1 0 0 0 0 0 0 0 0 -1.257350 -0.267743 -0.606920 1XA 0 -0.75090 -0.75090 EQCY O6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.278215 0.994988 -0.366777 1XA 0 0.16720 0.16720 EQCY H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.479891 -0.928190 1.866610 1XA 0 0.14240 0.14240 EQCY H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.560438 0.836292 1.953030 1XA 0 0.17930 0.17930 EQCY H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.683970 -0.503309 2.838530 1XA 0 0.17120 0.17120 EQCY H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.848350 1.028180 1.997410 1XA 0 0.16820 0.16820 EQCY H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.734660 -1.601100 1.004300 1XA 0 0.17060 0.17060 EQCY H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.959710 -0.027882 0.262101 1XA 0 0.16900 0.16900 EQCY H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 0.704466 -2.010370 -0.178052 1XA 0 0.14320 0.14320 EQCY H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 1.439060 -0.935325 -1.371630 1XA 0 0.17970 0.17970 EQCY H15 15
42 6 1 0 0 0 0 0 0 0 0 0 0 -1.532730 -1.149800 -0.300557 1XA 0 0.42600 0.42600 EQCY H16 16
16 OH06B AX CYCLOPENTANOL, CS
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.15340 0.15340 EQCY C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.525930 1XA 0 -0.33420 -0.33420 EQCY C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.495550 0.000000 1.897050 1XA 0 -0.35250 -0.35250 EQCY C3 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.226670 -0.638832 0.684342 1XA 0 -0.35250 -0.35250 EQCY C4 4
3 1 1 4 1 14 1 15 1 0 0 0 0 1.120820 -0.980571 -0.332695 1XA 0 -0.33410 -0.33410 EQCY C5 5
16 1 1 16 1 0 0 0 0 0 0 0 0 0.260592 1.303300 -0.530455 1XA 0 -0.75850 -0.75850 EQCY O6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.963562 -0.286321 -0.430013 1XA 0 0.17600 0.17600 EQCY H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.481673 -0.915832 1.887280 1XA 0 0.16200 0.16200 EQCY H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.551663 0.852737 1.930810 1XA 0 0.18250 0.18250 EQCY H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.681940 -0.549114 2.823560 1XA 0 0.17640 0.17640 EQCY H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.850150 1.021410 2.071470 1XA 0 0.16200 0.16200 EQCY H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.799670 -1.524300 0.971228 1XA 0 0.17640 0.17640 EQCY H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.946780 0.062871 0.250250 1XA 0 0.16190 0.16190 EQCY H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 0.763109 -2.004690 -0.176154 1XA 0 0.16190 0.16190 EQCY H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 1.441120 -0.891311 -1.374270 1XA 0 0.18240 0.18240 EQCY H15 15
42 6 1 0 0 0 0 0 0 0 0 0 0 1.114770 1.596430 -0.168983 1XA 0 0.43670 0.43670 EQCY H16 16
16 OH06C EQ CYCLOPENTANOL, C1
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.18360 0.18360 EQCY C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.525420 1XA 0 -0.34890 -0.34890 EQCY C2 2
3 2 1 11 1 10 1 4 1 0 0 0 0 1.491310 0.000000 1.873780 1XA 0 -0.33650 -0.33650 EQCY C3 3
3 3 1 13 1 12 1 5 1 0 0 0 0 2.175400 -0.783678 0.720528 1XA 0 -0.33560 -0.33560 EQCY C4 4
3 1 1 4 1 15 1 14 1 0 0 0 0 1.078290 -1.019270 -0.334045 1XA 0 -0.33270 -0.33270 EQCY C5 5
16 1 1 16 1 0 0 0 0 0 0 0 0 -1.227730 -0.398589 -0.601694 1XA 0 -0.75440 -0.75440 EQCY O6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.301940 0.995832 -0.365569 1XA 0 0.13950 0.13950 EQCY H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.483101 -0.927978 1.852530 1XA 0 0.17170 0.17170 EQCY H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.549279 0.840190 1.964830 1XA 0 0.15730 0.15730 EQCY H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.689650 -0.438171 2.855730 1XA 0 0.17210 0.17210 EQCY H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.866320 1.028250 1.905360 1XA 0 0.16270 0.16270 EQCY H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.597250 -1.730120 1.069470 1XA 0 0.17000 0.17000 EQCY H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 3.005670 -0.206866 0.302576 1XA 0 0.16550 0.16550 EQCY H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 0.624981 -2.009930 -0.219844 1XA 0 0.17810 0.17810 EQCY H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 1.434040 -0.936642 -1.364480 1XA 0 0.17500 0.17500 EQCY H15 15
42 6 1 0 0 0 0 0 0 0 0 0 0 -1.891940 0.275259 -0.377829 1XA 0 0.43250 0.43250 EQCY H16 16
16 OH06D AX CYCLOPENTANOL, C1
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.13590 0.13590 AXCY C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.519230 1XA 0 -0.32200 -0.32200 AXCY C2 2
3 2 1 11 1 10 1 4 1 0 0 0 0 1.494100 0.000000 1.903780 1XA 0 -0.32260 -0.32260 AXCY C3 3
3 3 1 13 1 12 1 5 1 0 0 0 0 2.255510 -0.486113 0.645064 1XA 0 -0.31780 -0.31780 AXCY C4 4
3 1 1 4 1 15 1 14 1 0 0 0 0 1.162750 -0.925157 -0.338604 1XA 0 -0.33920 -0.33920 AXCY C5 5
16 1 1 16 1 0 0 0 0 0 0 0 0 0.287064 1.346760 -0.394576 1XA 0 -0.75210 -0.75210 AXCY O6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.957264 -0.331112 -0.428627 1XA 0 0.15500 0.15500 AXCY H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.495829 -0.910198 1.874550 1XA 0 0.15710 0.15710 AXCY H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.549844 0.858145 1.913800 1XA 0 0.18610 0.18610 AXCY H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.679320 -0.649342 2.764340 1XA 0 0.16000 0.16000 AXCY H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.819390 1.004410 2.184090 1XA 0 0.17790 0.17790 AXCY H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.959530 -1.293310 0.866367 1XA 0 0.16290 0.16290 AXCY H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.829150 0.337187 0.213183 1XA 0 0.17410 0.17410 AXCY H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 0.861509 -1.963520 -0.153263 1XA 0 0.15930 0.15930 AXCY H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 1.469510 -0.856862 -1.389090 1XA 0 0.15420 0.15420 AXCY H15 15
42 6 1 0 0 0 0 0 0 0 0 0 0 0.424970 1.342650 -1.357760 1XA 0 0.43130 0.43130 AXCY H16 16
16 OH06J CYCLOPENTANOL, RING PLANAR, CS
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.18880 0.18880 EQCY C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.543760 1XA 0 -0.36960 -0.36960 EQCY C2 2
3 2 1 11 1 10 1 4 1 0 0 0 0 1.458350 0.000000 2.038690 1XA 0 -0.33280 -0.33280 EQCY C3 3
3 3 1 13 1 12 1 5 1 0 0 0 0 2.377400 0.000000 0.794362 1XA 0 -0.33280 -0.33280 EQCY C4 4
3 1 1 4 1 15 1 14 1 0 0 0 0 1.475490 0.000000 -0.453953 1XA 0 -0.36960 -0.36960 EQCY C5 5
16 1 1 16 1 0 0 0 0 0 0 0 0 -0.749520 1.086130 -0.553506 1XA 0 -0.75210 -0.75210 EQCY O6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.520111 -0.881038 -0.384132 1XA 0 0.17730 0.17730 EQCY H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.548104 -0.866462 1.925360 1XA 0 0.17480 0.17480 EQCY H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.549888 0.881829 1.887680 1XA 0 0.17420 0.17420 EQCY H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.657370 -0.874527 2.664160 1XA 0 0.16900 0.16900 EQCY H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.656150 0.874117 2.665920 1XA 0 0.16660 0.16660 EQCY H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.033730 -0.874527 0.800645 1XA 0 0.16900 0.16900 EQCY H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 3.035050 0.874109 0.798958 1XA 0 0.16660 0.16660 EQCY H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 1.679030 -0.866477 -1.090020 1XA 0 0.17480 0.17480 EQCY H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 1.642500 0.881829 -1.080660 1XA 0 0.17420 0.17420 EQCY H15 15
42 6 1 0 0 0 0 0 0 0 0 0 0 -0.326280 1.905060 -0.241306 1XA 0 0.42140 0.42140 EQCY H16 16
19 OH07A EQ CYCLOHEXANOL, CS
3 2 1 6 1 18 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.18450 0.18450 AXCY C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.523130 1XA 0 -0.33120 -0.33120 AXCY C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.423090 0.000000 2.081060 1XA 0 -0.32380 -0.32380 AXCY C3 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.228170 1.177530 1.534790 1XA 0 -0.31090 -0.31090 AXCY C4 4
3 4 1 6 1 14 1 15 1 0 0 0 0 2.229350 1.177150 0.007323 1XA 0 -0.32380 -0.32380 AXCY C5 5
3 5 1 1 1 16 1 17 1 0 0 0 0 0.803867 1.173410 -0.544462 1XA 0 -0.33110 -0.33110 AXCY C6 6
16 1 1 19 1 0 0 0 0 0 0 0 0 -1.327810 -0.024761 -0.530260 1XA 0 -0.75470 -0.75470 AXCY O7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.571595 -0.862388 1.882670 1XA 0 0.18000 0.18000 AXCY H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.527014 0.902221 1.868340 1XA 0 0.13730 0.13730 AXCY H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.920010 -0.938124 1.800050 1XA 0 0.15670 0.15670 AXCY H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.399910 0.024670 3.176460 1XA 0 0.16780 0.16780 AXCY H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.255250 1.146610 1.916530 1XA 0 0.16560 0.16560 AXCY H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.785670 2.115890 1.895400 1XA 0 0.15200 0.15200 AXCY H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 2.757250 0.284059 -0.352747 1XA 0 0.15670 0.15670 AXCY H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 2.781470 2.042090 -0.377467 1XA 0 0.16780 0.16780 AXCY H15 15
41 6 1 0 0 0 0 0 0 0 0 0 0 0.797785 1.136660 -1.639120 1XA 0 0.18000 0.18000 AXCY H16 16
41 6 1 0 0 0 0 0 0 0 0 0 0 0.296815 2.104850 -0.250758 1XA 0 0.13730 0.13730 AXCY H17 17
41 1 1 0 0 0 0 0 0 0 0 0 0 0.449283 -0.935457 -0.355986 1XA 0 0.16420 0.16420 AXCY H18 18
42 7 1 0 0 0 0 0 0 0 0 0 0 -1.759610 0.795456 -0.232352 1XA 0 0.42540 0.42540 AXCY H19 19
19 OH07B AX CYCLOHEXANOL, CS
3 2 1 6 1 18 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.15970 0.15970 AXCY C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.527530 1XA 0 -0.32490 -0.32490 AXCY C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.419940 0.000000 2.094420 1XA 0 -0.33530 -0.33530 AXCY C3 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.231960 1.171140 1.543310 1XA 0 -0.30740 -0.30740 AXCY C4 4
3 4 1 6 1 14 1 15 1 0 0 0 0 2.248470 1.161010 0.015481 1XA 0 -0.33540 -0.33540 AXCY C5 5
3 5 1 1 1 16 1 17 1 0 0 0 0 0.827990 1.159770 -0.550141 1XA 0 -0.32520 -0.32520 AXCY C6 6
16 1 1 19 1 0 0 0 0 0 0 0 0 0.452455 -1.256040 -0.520511 1XA 0 -0.76360 -0.76360 AXCY O7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.561948 -0.871197 1.880620 1XA 0 0.17930 0.17930 AXCY H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.527727 0.895545 1.881740 1XA 0 0.15400 0.15400 AXCY H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.921970 -0.944795 1.843690 1XA 0 0.14370 0.14370 AXCY H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.386310 0.037714 3.188930 1XA 0 0.17230 0.17230 AXCY H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.254490 1.147820 1.937770 1XA 0 0.16540 0.16540 AXCY H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.781840 2.111450 1.889040 1XA 0 0.15460 0.15460 AXCY H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 2.792780 0.274860 -0.339606 1XA 0 0.14350 0.14350 AXCY H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 2.803480 2.024320 -0.368122 1XA 0 0.17240 0.17240 AXCY H15 15
41 6 1 0 0 0 0 0 0 0 0 0 0 0.842494 1.095830 -1.643360 1XA 0 0.17930 0.17930 AXCY H16 16
41 6 1 0 0 0 0 0 0 0 0 0 0 0.335160 2.104340 -0.284024 1XA 0 0.15420 0.15420 AXCY H17 17
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.029040 0.079017 -0.366015 1XA 0 0.17380 0.17380 AXCY H18 18
42 7 1 0 0 0 0 0 0 0 0 0 0 1.370890 -1.377720 -0.227737 1XA 0 0.43950 0.43950 AXCY H19 19
19 OH07C EQ CYCLOHEXANOL, C1
3 2 1 6 1 18 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.18740 0.18740 AXCY C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.523010 1XA 0 -0.33990 -0.33990 AXCY C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.424560 0.000000 2.076440 1XA 0 -0.32320 -0.32320 AXCY C3 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.219760 1.184210 1.530140 1XA 0 -0.31010 -0.31010 AXCY C4 4
3 4 1 6 1 14 1 15 1 0 0 0 0 2.212000 1.189440 0.002521 1XA 0 -0.32600 -0.32600 AXCY C5 5
3 5 1 1 1 16 1 17 1 0 0 0 0 0.784430 1.180170 -0.541711 1XA 0 -0.31930 -0.31930 AXCY C6 6
16 1 1 19 1 0 0 0 0 0 0 0 0 -1.323100 0.110361 -0.530024 1XA 0 -0.75840 -0.75840 AXCY O7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.560369 -0.867888 1.897090 1XA 0 0.14920 0.14920 AXCY H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.536311 0.897444 1.856250 1XA 0 0.16880 0.16880 AXCY H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.926390 -0.934321 1.790820 1XA 0 0.15330 0.15330 AXCY H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.404240 0.021615 3.171930 1XA 0 0.16740 0.16740 AXCY H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.249000 1.157410 1.906660 1XA 0 0.16380 0.16380 AXCY H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.772710 2.117910 1.896270 1XA 0 0.15520 0.15520 AXCY H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 2.747910 0.303435 -0.363658 1XA 0 0.15240 0.15240 AXCY H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 2.753720 2.061670 -0.380348 1XA 0 0.16740 0.16740 AXCY H15 15
41 6 1 0 0 0 0 0 0 0 0 0 0 0.774109 1.147080 -1.636360 1XA 0 0.17770 0.17770 AXCY H16 16
41 6 1 0 0 0 0 0 0 0 0 0 0 0.259467 2.095990 -0.242188 1XA 0 0.16660 0.16660 AXCY H17 17
41 1 1 0 0 0 0 0 0 0 0 0 0 0.471995 -0.932415 -0.356069 1XA 0 0.13690 0.13690 AXCY H18 18
42 7 1 0 0 0 0 0 0 0 0 0 0 -1.836310 -0.638138 -0.179379 1XA 0 0.43070 0.43070 AXCY H19 19
19 OH07D AX CYCLOHEXANOL, C1
3 2 1 6 1 18 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.15110 0.15110 AXCY C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.526340 1XA 0 -0.33750 -0.33750 AXCY C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.421600 0.000000 2.083100 1XA 0 -0.30750 -0.30750 AXCY C3 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.219410 1.180060 1.532270 1XA 0 -0.31450 -0.31450 AXCY C4 4
3 4 1 6 1 14 1 15 1 0 0 0 0 2.231210 1.170150 0.004907 1XA 0 -0.31550 -0.31550 AXCY C5 5
3 5 1 1 1 16 1 17 1 0 0 0 0 0.810027 1.161600 -0.554118 1XA 0 -0.31570 -0.31570 AXCY C6 6
16 1 1 19 1 0 0 0 0 0 0 0 0 0.615768 -1.188770 -0.513534 1XA 0 -0.75240 -0.75240 AXCY O7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.562114 -0.869889 1.894020 1XA 0 0.14860 0.14860 AXCY H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.540032 0.889186 1.878630 1XA 0 0.15690 0.15690 AXCY H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.917130 -0.934891 1.799450 1XA 0 0.16920 0.16920 AXCY H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.395940 0.031258 3.178560 1XA 0 0.15930 0.15930 AXCY H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.244150 1.159680 1.921410 1XA 0 0.16150 0.16150 AXCY H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.767470 2.117480 1.885680 1XA 0 0.14530 0.14530 AXCY H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 2.758570 0.279006 -0.350898 1XA 0 0.18300 0.18300 AXCY H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 2.776290 2.041070 -0.377393 1XA 0 0.15770 0.15770 AXCY H15 15
41 6 1 0 0 0 0 0 0 0 0 0 0 0.822006 1.091970 -1.647040 1XA 0 0.17760 0.17760 AXCY H16 16
41 6 1 0 0 0 0 0 0 0 0 0 0 0.299527 2.097470 -0.291376 1XA 0 0.15020 0.15020 AXCY H17 17
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.036040 0.068560 -0.368622 1XA 0 0.15080 0.15080 AXCY H18 18
42 7 1 0 0 0 0 0 0 0 0 0 0 0.128197 -1.947320 -0.147418 1XA 0 0.43190 0.43190 AXCY H19 19
7 OH10A trans-VINYL ALCOHOL
2 5 1 4 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.46110 -0.46110 VINL C1 1
2 1 2 6 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.333090 1XA 0 0.17170 0.17170 VINL C2 2
16 2 1 7 1 0 0 0 0 0 0 0 0 1.169090 0.000000 2.054630 1XA 0 -0.70930 -0.70930 VINL O3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.936867 -0.000219 -0.539822 1XA 0 0.17760 0.17760 VINL H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.927101 0.000379 -0.559704 1XA 0 0.19090 0.19090 VINL H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.921671 -0.000790 1.912060 1XA 0 0.17780 0.17780 VINL H6 6
42 3 1 0 0 0 0 0 0 0 0 0 0 0.952003 0.000903 2.999520 1XA 0 0.45240 0.45240 VINL H7 7
7 OH10B cis-VINYL ALCOHOL
2 2 2 4 1 5 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.50140 -0.50140 VINL C1 1
2 1 2 3 1 6 1 0 0 0 0 0 0 0.000000 0.000000 1.335880 1XA 0 0.20850 0.20850 VINL C2 2
16 2 1 7 1 0 0 0 0 0 0 0 0 1.094670 0.000000 2.154760 1XA 0 -0.71520 -0.71520 VINL O3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.936612 0.000135 -0.540206 1XA 0 0.18650 0.18650 VINL H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.917177 -0.000145 -0.580651 1XA 0 0.16730 0.16730 VINL H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.910406 0.000075 1.925530 1XA 0 0.20220 0.20220 VINL H6 6
42 3 1 0 0 0 0 0 0 0 0 0 0 1.892120 -0.000364 1.595040 1XA 0 0.45210 0.45210 VINL H7 7
16 OH11A BENZYL ALCOHOL, H-O-C-C GAUCHE
3 5 1 4 1 3 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.00720 0.00720 BZAL C1 1
2 1 1 7 1 6 2 0 0 0 0 0 0 0.000000 0.000000 1.508590 1XA 0 -0.04390 -0.04390 BZAL C2 2
16 1 1 8 1 0 0 0 0 0 0 0 0 1.313440 0.000000 -0.556813 1XA 0 -0.73950 -0.73950 BZAL O3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.590367 -0.850683 -0.371812 1XA 0 0.15460 0.15460 BZAL H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.466160 0.911952 -0.385107 1XA 0 0.18790 0.18790 BZAL H5 5
2 2 2 10 1 9 1 0 0 0 0 0 0 0.969968 0.728795 2.205190 1XA 0 -0.21290 -0.21290 BZAL C6 6
2 2 1 12 1 11 2 0 0 0 0 0 0 -0.976314 -0.695543 2.226830 1XA 0 -0.22550 -0.22550 BZAL C7 7
42 3 1 0 0 0 0 0 0 0 0 0 0 1.771600 -0.775210 -0.188473 1XA 0 0.43460 0.43460 BZAL H8 8
2 6 1 14 1 13 2 0 0 0 0 0 0 0.962200 0.758606 3.598370 1XA 0 -0.19600 -0.19600 BZAL C9 9
41 6 1 0 0 0 0 0 0 0 0 0 0 1.732980 1.261730 1.643830 1XA 0 0.22640 0.22640 BZAL H10 10
2 7 2 15 1 13 1 0 0 0 0 0 0 -0.989665 -0.660620 3.621180 1XA 0 -0.19610 -0.19610 BZAL C11 11
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.728430 -1.274150 1.692630 1XA 0 0.19960 0.19960 BZAL H12 12
2 9 2 11 1 16 1 0 0 0 0 0 0 -0.019367 0.066864 4.309990 1XA 0 -0.20410 -0.20410 BZAL C13 13
41 9 1 0 0 0 0 0 0 0 0 0 0 1.721570 1.325790 4.131250 1XA 0 0.20310 0.20310 BZAL H14 14
41 11 1 0 0 0 0 0 0 0 0 0 0 -1.752250 -1.208080 4.169660 1XA 0 0.20260 0.20260 BZAL H15 15
41 13 1 0 0 0 0 0 0 0 0 0 0 -0.024885 0.091044 5.396740 1XA 0 0.20210 0.20210 BZAL H16 16
16 OH11B BENZYL ALCOHOL, H-O-C-C ANTI
3 2 1 3 1 4 1 5 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.00680 -0.00680 BZAL C1 1
2 1 1 6 2 7 1 0 0 0 0 0 0 0.000000 0.000000 1.503440 1XA 0 0.00210 0.00210 BZAL C2 2
16 1 1 8 1 0 0 0 0 0 0 0 0 1.352410 0.000000 -0.456449 1XA 0 -0.73900 -0.73900 BZAL O3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.543795 -0.882327 -0.367861 1XA 0 0.15480 0.15480 BZAL H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.531361 0.890127 -0.370301 1XA 0 0.15780 0.15780 BZAL H5 5
2 2 2 9 1 10 1 0 0 0 0 0 0 0.973228 0.714368 2.208160 1XA 0 -0.20030 -0.20030 BZAL C6 6
2 2 1 11 2 12 1 0 0 0 0 0 0 -1.001790 -0.669720 2.210310 1XA 0 -0.22830 -0.22830 BZAL C7 7
42 3 1 0 0 0 0 0 0 0 0 0 0 1.333760 0.136604 -1.418610 1XA 0 0.43890 0.43890 BZAL H8 8
2 6 1 13 2 14 1 0 0 0 0 0 0 0.945165 0.750165 3.601030 1XA 0 -0.19820 -0.19820 BZAL C9 9
41 6 1 0 0 0 0 0 0 0 0 0 0 1.760940 1.219530 1.657520 1XA 0 0.22770 0.22770 BZAL H10 10
2 7 2 13 1 15 1 0 0 0 0 0 0 -1.035990 -0.625806 3.603730 1XA 0 -0.19680 -0.19680 BZAL C11 11
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.755480 -1.239420 1.669050 1XA 0 0.19480 0.19480 BZAL H12 12
2 9 2 11 1 16 1 0 0 0 0 0 0 -0.062005 0.086298 4.302790 1XA 0 -0.20450 -0.20450 BZAL C13 13
41 9 1 0 0 0 0 0 0 0 0 0 0 1.710720 1.301500 4.141600 1XA 0 0.19970 0.19970 BZAL H14 14
41 11 1 0 0 0 0 0 0 0 0 0 0 -1.818220 -1.154360 4.142990 1XA 0 0.19920 0.19920 BZAL H15 15
41 13 1 0 0 0 0 0 0 0 0 0 0 -0.082316 0.116633 5.389230 1XA 0 0.19890 0.19890 BZAL H16 16
10 OH12A PROPEN-3-OL, C=C-C-O SKEW, C-C-O-H A
2 7 1 6 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.39720 -0.39720 OH12 C1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.335890 1XA 0 -0.12230 -0.12230 OH12 C2 2
3 2 1 10 1 9 1 4 1 0 0 0 0 1.240690 0.000000 2.166220 1XA 0 -0.03380 -0.03380 OH12 C3 3
16 3 1 5 1 0 0 0 0 0 0 0 0 1.137540 -1.085570 3.090590 1XA 0 -0.73570 -0.73570 OH12 O1 4
42 4 1 0 0 0 0 0 0 0 0 0 0 1.887540 -1.018000 3.704750 1XA 0 0.43580 0.43580 OH12 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.921933 0.022295 -0.570663 1XA 0 0.18100 0.18100 OH12 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.925461 -0.022912 -0.568066 1XA 0 0.17370 0.17370 OH12 H3 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.936298 0.009550 1.889730 1XA 0 0.19650 0.19650 OH12 H4 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.124050 -0.102623 1.519640 1XA 0 0.15260 0.15260 OH12 H5 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.329700 0.956712 2.703430 1XA 0 0.14930 0.14930 OH12 H6 10
10 OH12B PROPEN-3-OL, C=C-C-O CIS, C-C-O-H A
2 7 1 6 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.37830 -0.37830 OH12 C1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.334820 1XA 0 -0.18200 -0.18200 OH12 C2 2
3 2 1 10 1 9 1 4 1 0 0 0 0 1.235420 0.000000 2.178630 1XA 0 0.00200 0.00200 OH12 C3 3
16 3 1 5 1 0 0 0 0 0 0 0 0 2.383190 -0.000458 1.338310 1XA 0 -0.74030 -0.74030 OH12 O1 4
42 4 1 0 0 0 0 0 0 0 0 0 0 3.164720 0.000229 1.914110 1XA 0 0.43980 0.43980 OH12 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.928966 0.000301 -0.559535 1XA 0 0.17150 0.17150 OH12 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.926755 -0.000374 -0.559992 1XA 0 0.21020 0.21020 OH12 H3 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.938987 0.000369 1.886220 1XA 0 0.17760 0.17760 OH12 H4 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.225620 0.884476 2.835030 1XA 0 0.14970 0.14970 OH12 H5 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.225340 -0.883879 2.835780 1XA 0 0.14970 0.14970 OH12 H6 10
10 OH12C PROPEN-3-OL, C=C-C-O SKEW, C-C-O-H G
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.39540 -0.39540 OH12 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.337320 1XA 0 -0.16750 -0.16750 OH12 C2 2
3 2 1 4 1 9 1 10 1 0 0 0 0 1.246160 0.000000 2.166160 1XA 0 -0.02180 -0.02180 OH12 C3 3
16 3 1 5 1 0 0 0 0 0 0 0 0 1.297260 1.131840 3.038880 1XA 0 -0.73810 -0.73810 OH12 O1 4
42 4 1 0 0 0 0 0 0 0 0 0 0 1.240660 1.919250 2.471160 1XA 0 0.43250 0.43250 OH12 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.920043 0.009448 -0.574541 1XA 0 0.18490 0.18490 OH12 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.927741 -0.020070 -0.565480 1XA 0 0.17730 0.17730 OH12 H3 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.938221 0.028914 1.888420 1XA 0 0.19660 0.19660 OH12 H4 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.275850 -0.868401 2.829990 1XA 0 0.17910 0.17910 OH12 H5 9
41 3 1 0 0 0 0 0 0 0 0 0 0 2.131440 -0.046416 1.515170 1XA 0 0.15240 0.15240 OH12 H6 10
13 OH13A 2-ME-PROPEN-3-OL, C=CCO SKEW, CCOH A
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.43650 -0.43650 OH13 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.338910 1XA 0 0.10100 0.10100 OH13 C2 2
3 2 1 4 1 9 1 10 1 0 0 0 0 1.286930 0.000000 2.108490 1XA 0 -0.03120 -0.03120 OH13 C3 3
16 3 1 5 1 0 0 0 0 0 0 0 0 1.251610 -1.100810 3.021890 1XA 0 -0.73900 -0.73900 OH13 O1 4
42 4 1 0 0 0 0 0 0 0 0 0 0 2.023540 -1.019550 3.606480 1XA 0 0.43800 0.43800 OH13 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.923928 0.033439 -0.569081 1XA 0 0.17370 0.17370 OH13 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.923372 -0.033426 -0.570148 1XA 0 0.17110 0.17110 OH13 H3 7
3 2 1 13 1 12 1 11 1 0 0 0 0 -1.253670 0.019553 2.162560 1XA 0 -0.50600 -0.50600 OH13 C4 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.140240 -0.078201 1.420600 1XA 0 0.15520 0.15520 OH13 H5 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.382380 0.950042 2.658170 1XA 0 0.14580 0.14580 OH13 H6 10
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.264630 0.887323 2.831820 1XA 0 0.15940 0.15940 OH13 H4 11
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.142790 0.060123 1.528810 1XA 0 0.16680 0.16680 OH13 H7 12
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.305790 -0.872390 2.791370 1XA 0 0.20160 0.20160 OH13 H8 13
13 OH13B 2-ME-PROPEN-3-OL, C=C-C-O C, CCOH A
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.41980 -0.41980 OH13 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.337060 1XA 0 0.04950 0.04950 OH13 C2 2
3 2 1 4 1 9 1 10 1 0 0 0 0 1.273220 0.000000 2.133040 1XA 0 0.01040 0.01040 OH13 C3 3
16 3 1 5 1 0 0 0 0 0 0 0 0 2.399360 -0.001295 1.264710 1XA 0 -0.74370 -0.74370 OH13 O1 4
42 4 1 0 0 0 0 0 0 0 0 0 0 3.194490 -0.000217 1.821920 1XA 0 0.43980 0.43980 OH13 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.931298 0.000878 -0.557972 1XA 0 0.16510 0.16510 OH13 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.925312 -0.001028 -0.561797 1XA 0 0.21160 0.21160 OH13 H3 7
3 2 1 13 1 12 1 11 1 0 0 0 0 -1.255700 0.000996 2.161300 1XA 0 -0.51810 -0.51810 OH13 C4 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.281100 0.884254 2.791200 1XA 0 0.14680 0.14680 OH13 H5 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.280460 -0.883739 2.792010 1XA 0 0.14680 0.14680 OH13 H6 10
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.302630 0.882307 2.811170 1XA 0 0.16600 0.16600 OH13 H4 11
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.141990 0.001761 1.522950 1XA 0 0.17950 0.17950 OH13 H7 12
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.304050 -0.880419 2.810950 1XA 0 0.16600 0.16600 OH13 H8 13
15 OH14A SEC-BUTANOL, GA/AG
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48230 -0.48230 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.523500 1XA 0 -0.30610 -0.30610 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.397990 0.000000 2.115010 1XA 0 0.16600 0.16600 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 1.385990 -0.035824 3.634720 1XA 0 -0.49340 -0.49340 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 2.028710 1.196620 1.642400 1XA 0 -0.75090 -0.75090 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 2.942310 1.194480 1.975640 1XA 0 0.43270 0.43270 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.941360 -0.880575 1.733650 1XA 0 0.13860 0.13860 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.514579 0.883675 -0.379345 1XA 0 0.19100 0.19100 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.512944 -0.885379 -0.388412 1XA 0 0.14800 0.14800 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.020470 -0.004458 -0.392820 1XA 0 0.15630 0.15630 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.537370 -0.876660 1.904280 1XA 0 0.15080 0.15080 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.521807 0.887100 1.901090 1XA 0 0.16590 0.16590 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.849876 0.836278 4.017910 1XA 0 0.17360 0.17360 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 0.898658 -0.942669 4.004880 1XA 0 0.16000 0.16000 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 2.405240 -0.015752 4.035350 1XA 0 0.14960 0.14960 AGAG H15 15
15 OH14B SEC-BUTANOL, GA/GA
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.50500 -0.50500 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.524780 1XA 0 -0.30790 -0.30790 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.399270 0.000000 2.129440 1XA 0 0.16100 0.16100 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 1.372090 0.037612 3.643230 1XA 0 -0.47770 -0.47770 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 2.141360 1.156900 1.725570 1XA 0 -0.75350 -0.75350 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 2.303460 1.081540 0.770503 1XA 0 0.43880 0.43880 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.925870 -0.910825 1.798740 1XA 0 0.13720 0.13720 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.441183 0.919565 -0.394563 1XA 0 0.15610 0.15610 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.564636 -0.851226 -0.394721 1XA 0 0.15570 0.15570 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.016820 -0.064393 -0.395256 1XA 0 0.17340 0.17340 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.539324 -0.880774 1.894010 1XA 0 0.15430 0.15430 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.529257 0.884054 1.898230 1XA 0 0.16770 0.16770 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.871736 0.950333 3.977150 1XA 0 0.17030 0.17030 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 0.835580 -0.826374 4.044600 1XA 0 0.15240 0.15240 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 2.389710 0.038216 4.039190 1XA 0 0.17700 0.17700 AGAG H15 15
15 OH14C SEC-BUTANOL, GA/GG
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47870 -0.47870 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.523200 1XA 0 -0.31980 -0.31980 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.404780 0.000000 2.114590 1XA 0 0.16540 0.16540 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 1.398340 -0.052793 3.634070 1XA 0 -0.49220 -0.49220 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 2.160210 1.126040 1.650930 1XA 0 -0.74590 -0.74590 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 1.718610 1.919990 2.002400 1XA 0 0.42490 0.42490 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.954720 -0.863354 1.723030 1XA 0 0.16720 0.16720 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.555714 0.858498 -0.380374 1XA 0 0.18130 0.18130 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.478029 -0.905358 -0.385607 1XA 0 0.15660 0.15660 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.017930 0.038085 -0.397100 1XA 0 0.15830 0.15830 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.545972 -0.871652 1.904290 1XA 0 0.15690 0.15690 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.531027 0.885284 1.901280 1XA 0 0.13970 0.13970 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.859735 0.810964 4.040440 1XA 0 0.14440 0.14440 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 0.904317 -0.958180 3.998400 1XA 0 0.16080 0.16080 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 2.421450 -0.031352 4.015820 1XA 0 0.18110 0.18110 AGAG H15 15
15 OH14D SEC-BUTANOL, AG/AG
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49590 -0.49590 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.524580 1XA 0 -0.30880 -0.30880 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.388340 0.000000 2.141140 1XA 0 0.17670 0.17670 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 2.184400 -1.260390 1.843100 1XA 0 -0.50210 -0.50210 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 1.175020 0.136547 3.551350 1XA 0 -0.75420 -0.75420 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 2.049150 0.140710 3.977790 1XA 0 0.43110 0.43110 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.940840 0.875807 1.761860 1XA 0 0.13800 0.13800 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.577538 0.842544 -0.393056 1XA 0 0.15620 0.15620 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.426835 -0.919915 -0.407066 1XA 0 0.15970 0.15970 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.019160 0.088000 -0.385198 1XA 0 0.16850 0.16850 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.540640 -0.871743 1.910560 1XA 0 0.16590 0.16590 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.522902 0.885524 1.900160 1XA 0 0.17740 0.17740 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.632620 -2.134760 2.199160 1XA 0 0.17290 0.17290 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 2.380380 -1.374360 0.773909 1XA 0 0.16490 0.16490 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 3.152890 -1.234420 2.354350 1XA 0 0.14960 0.14960 AGAG H15 15
15 OH14E SEC-BUTANOL, AG/GA
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49460 -0.49460 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.525070 1XA 0 -0.32490 -0.32490 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.391140 0.000000 2.148870 1XA 0 0.17750 0.17750 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 2.189970 -1.250070 1.844120 1XA 0 -0.48520 -0.48520 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 1.299010 0.052764 3.577470 1XA 0 -0.75250 -0.75250 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 0.781436 0.844848 3.803500 1XA 0 0.43070 0.43070 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.944300 0.879572 1.778660 1XA 0 0.13770 0.13770 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.591398 0.833182 -0.392482 1XA 0 0.15780 0.15780 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.416672 -0.926717 -0.401056 1XA 0 0.16680 0.16680 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.016590 0.100967 -0.388903 1XA 0 0.16850 0.16850 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.542002 -0.869680 1.913430 1XA 0 0.17030 0.17030 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.535701 0.889502 1.884440 1XA 0 0.14260 0.14260 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.633130 -2.131880 2.172950 1XA 0 0.16780 0.16780 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 2.400510 -1.339830 0.776132 1XA 0 0.15690 0.15690 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 3.138050 -1.220360 2.385200 1XA 0 0.18050 0.18050 AGAG H15 15
15 OH14F SEC-BUTANOL, AG/GG
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49400 -0.49400 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.525390 1XA 0 -0.32250 -0.32250 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.389510 0.000000 2.152830 1XA 0 0.17530 0.17530 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 2.204270 -1.242450 1.829040 1XA 0 -0.49980 -0.49980 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 1.294710 0.180300 3.571320 1XA 0 -0.74940 -0.74940 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 0.815393 -0.593069 3.917860 1XA 0 0.42490 0.42490 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.932280 0.887965 1.809490 1XA 0 0.16590 0.16590 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.586897 0.838029 -0.388522 1XA 0 0.16090 0.16090 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.420687 -0.922880 -0.406208 1XA 0 0.16200 0.16200 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.017140 0.098476 -0.388149 1XA 0 0.16890 0.16890 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.548312 -0.876745 1.898200 1XA 0 0.13880 0.13880 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.526427 0.883369 1.901430 1XA 0 0.17860 0.17860 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.665410 -2.141640 2.150410 1XA 0 0.14350 0.14350 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 2.404690 -1.333600 0.758511 1XA 0 0.16450 0.16450 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 3.158170 -1.204740 2.359610 1XA 0 0.18230 0.18230 AGAG H15 15
15 OH14G SEC-BUTANOL, GG/AG
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.49310 -0.49310 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.524860 1XA 0 -0.30760 -0.30760 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.388130 0.000000 2.149020 1XA 0 0.16580 0.16580 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 2.236200 1.203260 1.765840 1XA 0 -0.50480 -0.50480 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 2.012980 -1.218490 1.726840 1XA 0 -0.75140 -0.75140 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 2.907530 -1.233220 2.108040 1XA 0 0.43230 0.43230 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.265790 -0.010844 3.243950 1XA 0 0.14390 0.14390 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.404030 0.930491 -0.406602 1XA 0 0.15220 0.15220 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.599090 -0.829741 -0.378882 1XA 0 0.19030 0.19030 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.018810 -0.109246 -0.381564 1XA 0 0.15870 0.15870 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.519597 -0.892396 1.889530 1XA 0 0.17320 0.17320 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.550743 0.867673 1.907420 1XA 0 0.15020 0.15020 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.431650 1.205500 0.691864 1XA 0 0.17920 0.17920 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 1.739030 2.139170 2.038290 1XA 0 0.16120 0.16120 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 3.199890 1.174820 2.285950 1XA 0 0.14990 0.14990 AGAG H15 15
15 OH14H SEC-BUTANOL, GG/GA
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48890 -0.48890 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.524320 1XA 0 -0.32540 -0.32540 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.395380 0.000000 2.146820 1XA 0 0.16260 0.16260 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 2.243480 1.191510 1.751010 1XA 0 -0.48390 -0.48390 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 2.141350 -1.156200 1.745080 1XA 0 -0.74810 -0.74810 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 1.641720 -1.937710 2.039010 1XA 0 0.43090 0.43090 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.280040 -0.000612 3.242610 1XA 0 0.14410 0.14410 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.374123 0.944426 -0.401765 1XA 0 0.16170 0.16170 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.633862 -0.804348 -0.378728 1XA 0 0.18050 0.18050 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.011820 -0.145667 -0.387627 1XA 0 0.16000 0.16000 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.533000 -0.888691 1.889780 1XA 0 0.14400 0.14400 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.556054 0.864262 1.908230 1XA 0 0.15700 0.15700 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.443320 1.175100 0.678034 1XA 0 0.17630 0.17630 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 1.739190 2.128110 2.005070 1XA 0 0.15220 0.15220 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 3.201130 1.154160 2.274500 1XA 0 0.17700 0.17700 AGAG H15 15
15 OH14I SEC-BUTANOL, GG/GG
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.50580 -0.50580 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.525590 1XA 0 -0.31010 -0.31010 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.390000 0.000000 2.161830 1XA 0 0.16420 0.16420 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 2.209120 1.244410 1.852410 1XA 0 -0.50400 -0.50400 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 2.117790 -1.184770 1.816440 1XA 0 -0.75230 -0.75230 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 2.372370 -1.098200 0.882047 1XA 0 0.43180 0.43180 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.265670 -0.076239 3.247130 1XA 0 0.17070 0.17070 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.463213 0.900177 -0.412245 1XA 0 0.16080 0.16080 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.530844 -0.872479 -0.391534 1XA 0 0.15430 0.15430 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.022400 -0.046854 -0.383505 1XA 0 0.17250 0.17250 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.525078 -0.891052 1.885400 1XA 0 0.17430 0.17430 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.555239 0.870184 1.897260 1XA 0 0.15240 0.15240 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.414540 1.324620 0.780178 1XA 0 0.14930 0.14930 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 1.682880 2.152050 2.162670 1XA 0 0.16110 0.16110 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 3.165640 1.196390 2.377710 1XA 0 0.18090 0.18090 AGAG H15 15
15 OH14R SEC-BUTANOL, CM/AG, APPROX TS
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48840 -0.48840 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.526400 1XA 0 -0.33860 -0.33860 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.373070 0.000000 2.227470 1XA 0 0.18370 0.18370 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 2.585480 0.000000 1.307790 1XA 0 -0.50210 -0.50210 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 1.383200 -1.182760 3.043100 1XA 0 -0.75590 -0.75590 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 2.220520 -1.184890 3.539120 1XA 0 0.42840 0.42840 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.438190 0.883432 2.880480 1XA 0 0.14430 0.14430 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.484217 0.889944 -0.410296 1XA 0 0.15400 0.15400 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.505355 -0.878890 -0.406418 1XA 0 0.16420 0.16420 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.029220 -0.012778 -0.369084 1XA 0 0.16460 0.16460 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.525485 -0.887821 1.889120 1XA 0 0.19990 0.19990 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.576728 0.862204 1.876970 1XA 0 0.15830 0.15830 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.589000 -0.895868 0.683968 1XA 0 0.17670 0.17670 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 2.609880 0.882701 0.663389 1XA 0 0.16180 0.16180 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 3.503570 0.002412 1.905050 1XA 0 0.14910 0.14910 AGAG H15 15
15 OH14S SEC-BUTANOL, CM/GG, APPROX TS
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48600 -0.48600 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.527430 1XA 0 -0.35150 -0.35150 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.376490 0.000000 2.240880 1XA 0 0.17830 0.17830 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 2.591260 0.000000 1.323600 1XA 0 -0.50180 -0.50180 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 1.471440 -1.090230 3.170090 1XA 0 -0.74980 -0.74980 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 1.470060 -1.907290 2.640760 1XA 0 0.42260 0.42260 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.438710 0.880018 2.887610 1XA 0 0.17300 0.17300 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.478409 0.894178 -0.407064 1XA 0 0.16050 0.16050 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.513939 -0.871998 -0.412059 1XA 0 0.15540 0.15540 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.028130 -0.020177 -0.371878 1XA 0 0.16720 0.16720 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.543016 -0.879162 1.890380 1XA 0 0.17330 0.17330 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.577677 0.862566 1.876490 1XA 0 0.16790 0.16790 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.610310 -0.896730 0.695893 1XA 0 0.14700 0.14700 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 2.608810 0.872486 0.665342 1XA 0 0.16140 0.16140 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 3.495790 0.006144 1.935280 1XA 0 0.18260 0.18260 AGAG H15 15
15 OH14T SEC-BUTANOL, GA/CM, APPROX TS
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48240 -0.48240 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.526310 1XA 0 -0.36380 -0.36380 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.394630 0.000000 2.137710 1XA 0 0.20070 0.20070 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 1.360530 -0.103879 3.651650 1XA 0 -0.47550 -0.47550 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 2.129460 1.184520 1.794000 1XA 0 -0.76940 -0.76940 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 1.565120 1.740350 1.234130 1XA 0 0.44050 0.44050 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.951760 -0.856638 1.730270 1XA 0 0.14950 0.14950 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.496024 0.883145 -0.412814 1XA 0 0.15010 0.15010 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.524804 -0.879087 -0.384101 1XA 0 0.16860 0.16860 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.019920 -0.015146 -0.392571 1XA 0 0.17010 0.17010 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.538842 -0.881875 1.890280 1XA 0 0.16920 0.16920 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.541876 0.874829 1.910820 1XA 0 0.15760 0.15760 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.781497 0.724582 4.069130 1XA 0 0.15720 0.15720 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 0.910487 -1.048580 3.972040 1XA 0 0.14820 0.14820 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 2.375660 -0.046419 4.050630 1XA 0 0.17940 0.17940 AGAG H15 15
15 OH14U SEC-BUTANOL, GA/MP, APPROX TS
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48990 -0.48990 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.522670 1XA 0 -0.29750 -0.29750 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.402860 0.000000 2.111040 1XA 0 0.14900 0.14900 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 1.398630 -0.033481 3.628700 1XA 0 -0.47050 -0.47050 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 2.071410 1.203030 1.688690 1XA 0 -0.75440 -0.75440 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 2.859760 0.950112 1.184980 1XA 0 0.43830 0.43830 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.944320 -0.878192 1.728540 1XA 0 0.13780 0.13780 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.529979 0.877520 -0.374393 1XA 0 0.17910 0.17910 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.495070 -0.894774 -0.391772 1XA 0 0.14500 0.14500 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.018050 0.017797 -0.397870 1XA 0 0.16200 0.16200 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.545639 -0.871067 1.905560 1XA 0 0.14950 0.14950 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.515706 0.892040 1.896960 1XA 0 0.16640 0.16640 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.889301 0.855661 4.009250 1XA 0 0.17110 0.17110 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 0.882397 -0.922087 4.004190 1XA 0 0.15080 0.15080 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 2.421240 -0.031603 4.013610 1XA 0 0.16320 0.16320 AGAG H15 15
15 OH14V SEC-BUTANOL, GA/PC, APPROX TS
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48460 -0.48460 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.523140 1XA 0 -0.30030 -0.30030 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.405890 0.000000 2.104880 1XA 0 0.19270 0.19270 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 1.404860 -0.008518 3.623540 1XA 0 -0.53410 -0.53410 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 2.115950 1.139200 1.592300 1XA 0 -0.76670 -0.76670 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 2.380550 1.689490 2.346560 1XA 0 0.43920 0.43920 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.935840 -0.892674 1.742270 1XA 0 0.15280 0.15280 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.532897 0.874622 -0.376060 1XA 0 0.19130 0.19130 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.497362 -0.894065 -0.388514 1XA 0 0.15140 0.15140 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.019390 0.015880 -0.395233 1XA 0 0.15600 0.15600 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.539500 -0.876864 1.903280 1XA 0 0.14660 0.14660 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.521758 0.888570 1.899150 1XA 0 0.15140 0.15140 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.881275 0.875685 4.003290 1XA 0 0.16030 0.16030 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 0.896682 -0.894893 4.011850 1XA 0 0.17420 0.17420 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 2.427770 -0.006130 4.012700 1XA 0 0.16980 0.16980 AGAG H15 15
15 OH14W SEC-BUTANOL, MP/AG, APPROX TS
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48860 -0.48860 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.524860 1XA 0 -0.33520 -0.33520 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.410600 0.000000 2.125110 1XA 0 0.18800 0.18800 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 1.676260 -1.214650 3.000290 1XA 0 -0.50170 -0.50170 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 1.524990 1.208450 2.890170 1XA 0 -0.75510 -0.75510 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 2.425860 1.233820 3.257170 1XA 0 0.42910 0.42910 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 2.149500 0.019908 1.308000 1XA 0 0.14590 0.14590 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.523574 0.879548 -0.384851 1XA 0 0.16520 0.16520 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.500615 -0.889374 -0.394932 1XA 0 0.15150 0.15150 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.018640 0.012917 -0.397386 1XA 0 0.16260 0.16260 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.564988 -0.863360 1.893810 1XA 0 0.15920 0.15920 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.508275 0.893058 1.899160 1XA 0 0.19740 0.19740 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.963341 -1.228330 3.828770 1XA 0 0.17490 0.17490 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 1.569320 -2.140690 2.427170 1XA 0 0.15930 0.15930 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 2.689680 -1.191110 3.415470 1XA 0 0.14760 0.14760 AGAG H15 15
15 OH14X SEC-BUTANOL, MP/GG, APPROX TS
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48680 -0.48680 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.525290 1XA 0 -0.34140 -0.34140 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.420770 0.000000 2.122550 1XA 0 0.17950 0.17950 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 1.685580 -1.216660 2.995850 1XA 0 -0.49940 -0.49940 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 1.700620 1.208580 2.841200 1XA 0 -0.74940 -0.74940 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 1.105690 1.218470 3.611560 1XA 0 0.42390 0.42390 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 2.152390 0.017950 1.307670 1XA 0 0.17400 0.17400 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.525037 0.879310 -0.383023 1XA 0 0.16980 0.16980 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.504314 -0.889307 -0.390019 1XA 0 0.15560 0.15560 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.016990 0.010453 -0.401617 1XA 0 0.16260 0.16260 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.567523 -0.863853 1.891820 1XA 0 0.15900 0.15900 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.516539 0.895150 1.887500 1XA 0 0.16910 0.16910 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.982000 -1.238280 3.836120 1XA 0 0.14500 0.14500 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 1.556030 -2.143320 2.428500 1XA 0 0.15970 0.15970 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 2.701790 -1.185130 3.395020 1XA 0 0.17870 0.17870 AGAG H15 15
15 OH14Y SEC-BUTANOL, PC/AG, APPROX TS
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.45540 -0.45540 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.526200 1XA 0 -0.35290 -0.35290 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.401540 0.000000 2.172600 1XA 0 0.19490 0.19490 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 1.618730 1.222780 3.050210 1XA 0 -0.50080 -0.50080 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 2.377770 -0.035128 1.123340 1XA 0 -0.75490 -0.75490 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 3.250260 -0.057811 1.552470 1XA 0 0.43260 0.43260 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.512180 -0.904347 2.789900 1XA 0 0.14470 0.14470 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.511495 0.878573 -0.395459 1XA 0 0.17010 0.17010 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.506338 -0.881428 -0.395044 1XA 0 0.17350 0.17350 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.029770 0.004116 -0.369083 1XA 0 0.14720 0.14720 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.556989 -0.872203 1.884410 1XA 0 0.15980 0.15980 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.554875 0.876399 1.880390 1XA 0 0.16040 0.16040 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.524770 2.126680 2.442280 1XA 0 0.17370 0.17370 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 0.880843 1.262500 3.857070 1XA 0 0.16020 0.16020 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 2.615270 1.213690 3.505430 1XA 0 0.14660 0.14660 AGAG H15 15
15 OH14Z SEC-BUTANOL, PC/GG, APPROX TS
3 2 1 8 1 9 1 10 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47510 -0.47510 AGAG C1 1
3 1 1 3 1 11 1 12 1 0 0 0 0 0.000000 0.000000 1.525710 1XA 0 -0.35640 -0.35640 AGAG C2 2
3 2 1 4 1 5 1 7 1 0 0 0 0 1.413940 0.000000 2.165340 1XA 0 0.18470 0.18470 AGAG C3 3
3 3 1 13 1 14 1 15 1 0 0 0 0 1.637560 1.222810 3.041360 1XA 0 -0.50170 -0.50170 AGAG C4 4
16 3 1 6 1 0 0 0 0 0 0 0 0 2.471220 -0.127817 1.206970 1XA 0 -0.74820 -0.74820 AGAG O5 5
42 5 1 0 0 0 0 0 0 0 0 0 0 2.487980 0.695819 0.689509 1XA 0 0.42930 0.42930 AGAG H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.528980 -0.898678 2.778100 1XA 0 0.17250 0.17250 AGAG H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.456668 0.907896 -0.406136 1XA 0 0.13640 0.13640 AGAG H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.550651 -0.855494 -0.392815 1XA 0 0.18620 0.18620 AGAG H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.025500 -0.040909 -0.376885 1XA 0 0.16010 0.16010 AGAG H10 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.549445 -0.880258 1.876040 1XA 0 0.16670 0.16670 AGAG H11 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.563406 0.869469 1.884960 1XA 0 0.16070 0.16070 AGAG H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.542110 2.137000 2.443180 1XA 0 0.14440 0.14440 AGAG H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 0.895619 1.271690 3.843820 1XA 0 0.16180 0.16180 AGAG H14 14
41 4 1 0 0 0 0 0 0 0 0 0 0 2.636440 1.199130 3.483030 1XA 0 0.17850 0.17850 AGAG H15 15
10 OH15A 1,2-ETHANDIOL (O-C, C-C, C-O all anti)
16 9 1 2 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.75030 -0.75030 ETHA O1 1
3 1 1 6 1 5 1 3 1 0 0 0 0 0.000000 0.000000 1.425420 1XA 0 -0.00410 -0.00410 ETHA C2 2
3 2 1 8 1 7 1 4 1 0 0 0 0 1.449490 0.000000 1.851270 1XA 0 -0.00410 -0.00410 ETHA C3 3
16 3 1 10 1 0 0 0 0 0 0 0 0 1.449480 -0.000778 3.276680 1XA 0 -0.75030 -0.75030 ETHA O4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.495091 -0.889315 1.836920 1XA 0 0.15650 0.15650 ETHA H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.495078 0.889313 1.836920 1XA 0 0.15650 0.15650 ETHA H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.944690 -0.889029 1.439290 1XA 0 0.15650 0.15650 ETHA H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.944450 0.889599 1.440240 1XA 0 0.15650 0.15650 ETHA H8 8
42 1 1 0 0 0 0 0 0 0 0 0 0 -0.924608 0.000964 -0.295118 1XA 0 0.44140 0.44140 ETHA H9 9
42 4 1 0 0 0 0 0 0 0 0 0 0 2.374090 -0.000430 3.571800 1XA 0 0.44140 0.44140 ETHA H10 10
10 OH15B 1,2-ETHANEDIOL (O-C g-, C-C g, C-O a)
16 9 1 2 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.75240 -0.75240 ETHA O1 1
3 1 1 6 1 5 1 3 1 0 0 0 0 0.000000 0.000000 1.419200 1XA 0 0.00740 0.00740 ETHA C2 2
3 2 1 8 1 7 1 4 1 0 0 0 0 1.415920 0.000000 1.946620 1XA 0 -0.02890 -0.02890 ETHA C3 3
16 3 1 10 1 0 0 0 0 0 0 0 0 2.009660 1.196530 1.431520 1XA 0 -0.76020 -0.76020 ETHA O4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.528557 -0.901333 1.739530 1XA 0 0.16630 0.16630 ETHA H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.531367 0.874523 1.820360 1XA 0 0.15580 0.15580 ETHA H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.426300 -0.010164 3.045210 1XA 0 0.14960 0.14960 ETHA H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.939970 -0.889867 1.576950 1XA 0 0.15900 0.15900 ETHA H8 8
42 1 1 0 0 0 0 0 0 0 0 0 0 0.601503 0.725924 -0.245774 1XA 0 0.45690 0.45690 ETHA H9 9
42 4 1 0 0 0 0 0 0 0 0 0 0 2.970360 1.140210 1.558420 1XA 0 0.44640 0.44640 ETHA H10 10
10 OH15C 1,2-ETHANDIOL (O-C G-, C-C G, C-O G)
16 9 1 2 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.74820 -0.74820 ETHA O1 1
3 1 1 6 1 5 1 3 1 0 0 0 0 0.000000 0.000000 1.418020 1XA 0 0.00180 0.00180 ETHA C2 2
3 2 1 8 1 7 1 4 1 0 0 0 0 1.423370 0.000000 1.937660 1XA 0 -0.04070 -0.04070 ETHA C3 3
16 3 1 10 1 0 0 0 0 0 0 0 0 2.136910 1.112490 1.381830 1XA 0 -0.75000 -0.75000 ETHA O4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.537147 -0.895264 1.743710 1XA 0 0.16900 0.16900 ETHA H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.536556 0.877176 1.816680 1XA 0 0.13000 0.13000 ETHA H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.455500 0.007969 3.035100 1XA 0 0.15300 0.15300 ETHA H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.947550 -0.886742 1.577220 1XA 0 0.19090 0.19090 ETHA H8 8
42 1 1 0 0 0 0 0 0 0 0 0 0 0.699824 0.633399 -0.245208 1XA 0 0.45640 0.45640 ETHA H9 9
42 4 1 0 0 0 0 0 0 0 0 0 0 1.812540 1.914270 1.826880 1XA 0 0.43790 0.43790 ETHA H10 10
10 OH15D 1,2-ETHANEDIOL (O-C g, C-C g-, C-O g)
16 9 1 2 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.74960 -0.74960 ETHA O1 1
3 1 1 6 1 5 1 3 1 0 0 0 0 0.000000 0.000000 1.428900 1XA 0 -0.01630 -0.01630 ETHA C2 2
3 2 1 8 1 7 1 4 1 0 0 0 0 1.422160 0.000000 1.952750 1XA 0 -0.01620 -0.01620 ETHA C3 3
16 3 1 10 1 0 0 0 0 0 0 0 0 2.148190 -1.105260 1.411370 1XA 0 -0.74960 -0.74960 ETHA O4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.539438 -0.872021 1.819030 1XA 0 0.15660 0.15660 ETHA H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.531128 0.902892 1.742750 1XA 0 0.16900 0.16900 ETHA H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.910970 0.949089 1.699910 1XA 0 0.15660 0.15660 ETHA H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.437310 -0.116907 3.039910 1XA 0 0.16900 0.16900 ETHA H8 8
42 1 1 0 0 0 0 0 0 0 0 0 0 0.188793 -0.915176 -0.265034 1XA 0 0.44030 0.44030 ETHA H9 9
42 4 1 0 0 0 0 0 0 0 0 0 0 2.387860 -0.847153 0.506165 1XA 0 0.44030 0.44030 ETHA H10 10
12 OR01A ANTI-METHYL-ETHYL-ETHER
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.16060 -0.16060 METE C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.414680 1XA 0 -0.61220 -0.61220 METE O2 2
3 2 1 4 1 8 1 9 1 0 0 0 0 1.319600 0.000000 1.935750 1XA 0 0.02000 0.02000 METE C3 3
3 3 1 10 1 11 1 12 1 0 0 0 0 1.219440 0.000010 3.444530 1XA 0 -0.48620 -0.48620 METE C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.500390 0.891612 -0.402693 1XA 0 0.14190 0.14190 METE H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.500131 -0.891761 -0.402686 1XA 0 0.14190 0.14190 METE H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.043250 0.000151 -0.317191 1XA 0 0.17670 0.17670 METE H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.867030 0.886828 1.579240 1XA 0 0.13770 0.13770 METE H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.867010 -0.886851 1.579270 1XA 0 0.13770 0.13770 METE H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 0.679713 0.885913 3.784470 1XA 0 0.17420 0.17420 METE H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 0.679395 -0.885722 3.784410 1XA 0 0.17430 0.17430 METE H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.214940 -0.000178 3.896640 1XA 0 0.15430 0.15430 METE H12 12
12 OR01B GAUCHE-METHYL-ETHYL-ETHER
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.16470 -0.16470 METE C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.415820 1XA 0 -0.61340 -0.61340 METE O2 2
3 2 1 4 1 8 1 9 1 0 0 0 0 1.309200 0.000000 1.970490 1XA 0 0.01170 0.01170 METE C3 3
3 3 1 10 1 11 1 12 1 0 0 0 0 2.015160 -1.340760 1.846250 1XA 0 -0.50170 -0.50170 METE C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.601791 0.829168 -0.398094 1XA 0 0.14010 0.14010 METE H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.376500 -0.939842 -0.421553 1XA 0 0.14510 0.14510 METE H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.037390 0.131758 -0.309585 1XA 0 0.17680 0.17680 METE H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.169830 0.253328 3.024680 1XA 0 0.17150 0.17150 METE H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.911770 0.798382 1.509970 1XA 0 0.13840 0.13840 METE H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.392180 -2.127860 2.276910 1XA 0 0.17590 0.17590 METE H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.226020 -1.596470 0.805569 1XA 0 0.16090 0.16090 METE H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.967980 -1.317180 2.383430 1XA 0 0.15940 0.15940 METE H12 12
10 OR02A CIS-METHYL VINYL ETHER
2 2 2 5 1 6 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.50070 -0.50070 MEOX C1 1
2 1 2 3 1 7 1 0 0 0 0 0 0 0.000000 0.000000 1.339120 1XA 0 0.20860 0.20860 MEOX C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.070000 0.000000 2.180550 1XA 0 -0.60260 -0.60260 MEOX O3 3
3 3 1 8 1 9 1 10 1 0 0 0 0 2.343500 0.002606 1.546020 1XA 0 -0.18320 -0.18320 MEOX C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.950489 -0.000486 -0.516798 1XA 0 0.18280 0.18280 MEOX H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.896190 0.000857 -0.605158 1XA 0 0.18110 0.18110 MEOX H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.919367 -0.000690 1.916380 1XA 0 0.19760 0.19760 MEOX H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 2.471100 -0.888844 0.922961 1XA 0 0.16470 0.16470 MEOX H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.469280 0.896920 0.926667 1XA 0 0.16470 0.16470 MEOX H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.077110 0.001634 2.350360 1XA 0 0.18690 0.18690 MEOX H10 10
10 OR02B SKEW-METHYL VINYL ETHER
2 2 2 5 1 6 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.46710 -0.46710 MEOX C1 1
2 1 2 3 1 7 1 0 0 0 0 0 0 0.000000 0.000000 1.334240 1XA 0 0.20270 0.20270 MEOX C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.160810 0.000000 2.057790 1XA 0 -0.60090 -0.60090 MEOX O3 3
3 3 1 8 1 9 1 10 1 0 0 0 0 1.006190 0.475747 3.390940 1XA 0 -0.17970 -0.17970 MEOX C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.935459 -0.060955 -0.539785 1XA 0 0.17710 0.17710 MEOX H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.925640 0.042639 -0.560444 1XA 0 0.19040 0.19040 MEOX H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.918908 -0.040700 1.920890 1XA 0 0.17380 0.17380 MEOX H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 0.757485 1.542260 3.406680 1XA 0 0.16170 0.16170 MEOX H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 0.228827 -0.085133 3.923120 1XA 0 0.15400 0.15400 MEOX H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.964840 0.318987 3.883900 1XA 0 0.18810 0.18810 MEOX H10 10
15 OR03A DIETHYL ETHER, ANTI, ANTI
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48590 -0.48590 OR03 C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.512390 1XA 0 0.02380 0.02380 OR03 C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.352120 0.000000 1.944350 1XA 0 -0.62740 -0.62740 OR03 O3 3
3 3 1 5 1 11 1 12 1 0 0 0 0 1.459830 0.000426 3.359690 1XA 0 0.02380 0.02380 OR03 C4 4
3 4 1 13 1 14 1 15 1 0 0 0 0 2.931260 0.000459 3.709290 1XA 0 -0.48590 -0.48590 OR03 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.515865 0.886042 -0.375003 1XA 0 0.17350 0.17350 OR03 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.516781 -0.885518 -0.374982 1XA 0 0.17350 0.17350 OR03 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.023180 -0.000534 -0.385632 1XA 0 0.15390 0.15390 OR03 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.522445 -0.886826 1.904110 1XA 0 0.13740 0.13740 OR03 H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.522488 0.886788 1.904130 1XA 0 0.13740 0.13740 OR03 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 0.957903 -0.886232 3.777730 1XA 0 0.13740 0.13740 OR03 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 0.957976 0.887381 3.777190 1XA 0 0.13750 0.13750 OR03 H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 3.415490 -0.885237 3.293500 1XA 0 0.17360 0.17360 OR03 H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 3.415410 0.886323 3.293770 1XA 0 0.17340 0.17340 OR03 H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 3.069940 0.000297 4.793900 1XA 0 0.15390 0.15390 OR03 H15 15
15 OR03B DIETHYL ETHER, ANTI, GAUCHE
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48380 -0.48380 OR03 C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.512820 1XA 0 0.01800 0.01800 OR03 C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.356830 0.000000 1.935370 1XA 0 -0.62870 -0.62870 OR03 O3 3
3 3 1 5 1 11 1 12 1 0 0 0 0 1.513890 -0.164884 3.340050 1XA 0 0.01550 0.01550 OR03 C4 4
3 4 1 13 1 14 1 15 1 0 0 0 0 1.161910 1.083070 4.133590 1XA 0 -0.50130 -0.50130 OR03 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.517301 0.885796 -0.373777 1XA 0 0.17360 0.17360 OR03 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.516316 -0.885546 -0.375255 1XA 0 0.17280 0.17280 OR03 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.023230 0.002720 -0.385669 1XA 0 0.15280 0.15280 OR03 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.513496 -0.892346 1.904080 1XA 0 0.13610 0.13610 OR03 H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.534371 0.880964 1.894600 1XA 0 0.14090 0.14090 OR03 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.569560 -0.412464 3.479900 1XA 0 0.17060 0.17060 OR03 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 0.918913 -1.024210 3.685650 1XA 0 0.13850 0.13850 OR03 H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 1.734550 1.933770 3.757490 1XA 0 0.17500 0.17500 OR03 H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 0.098891 1.323540 4.064220 1XA 0 0.16130 0.16130 OR03 H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 1.404010 0.940017 5.191000 1XA 0 0.15850 0.15850 OR03 H15 15
22 OR04A EQUATORIAL-METHOXYCYCLOHEXANE, CS
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.34350 -0.34350 OR04 C1 1
3 1 1 3 1 18 1 17 1 0 0 0 0 0.000000 0.000000 1.524830 1XA 0 0.20330 0.20330 OR04 C2 2
3 2 1 4 1 9 1 10 1 0 0 0 0 1.425050 0.000000 2.069290 1XA 0 -0.33740 -0.33740 OR04 C3 3
3 3 1 5 1 11 1 12 1 0 0 0 0 2.192530 1.214410 1.544130 1XA 0 -0.32280 -0.32280 OR04 C4 4
3 4 1 6 1 13 1 14 1 0 0 0 0 2.188120 1.249090 0.016955 1XA 0 -0.31060 -0.31060 OR04 C5 5
3 5 1 1 1 15 1 16 1 0 0 0 0 0.761474 1.216640 -0.528428 1XA 0 -0.32160 -0.32160 OR04 C6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.034310 -0.009487 -0.362520 1XA 0 0.17670 0.17670 OR04 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.485676 -0.910207 -0.373165 1XA 0 0.15250 0.15250 OR04 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.945980 -0.913012 1.755550 1XA 0 0.15130 0.15130 OR04 H11 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.389870 -0.004520 3.164450 1XA 0 0.17720 0.17720 OR04 H12 10
41 4 1 0 0 0 0 0 0 0 0 0 0 3.220430 1.204580 1.924540 1XA 0 0.16660 0.16660 OR04 H13 11
41 4 1 0 0 0 0 0 0 0 0 0 0 1.725420 2.131400 1.927470 1XA 0 0.15590 0.15590 OR04 H14 12
41 5 1 0 0 0 0 0 0 0 0 0 0 2.739950 0.379739 -0.365177 1XA 0 0.15200 0.15200 OR04 H15 13
41 5 1 0 0 0 0 0 0 0 0 0 0 2.713890 2.140190 -0.345550 1XA 0 0.16470 0.16470 OR04 H16 14
41 6 1 0 0 0 0 0 0 0 0 0 0 0.769543 1.209300 -1.624380 1XA 0 0.16670 0.16670 OR04 H17 15
41 6 1 0 0 0 0 0 0 0 0 0 0 0.237410 2.132750 -0.225046 1XA 0 0.15620 0.15620 OR04 H18 16
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.488154 0.924109 1.862540 1XA 0 0.16430 0.16430 OR04 H20 17
16 2 1 19 1 0 0 0 0 0 0 0 0 -0.822863 -1.018750 2.100800 1XA 0 -0.64610 -0.64610 OR04 O22 18
3 18 1 20 1 21 1 22 1 0 0 0 0 -0.490403 -2.352560 1.749880 1XA 0 -0.16860 -0.16860 OR04 C23 19
41 19 1 0 0 0 0 0 0 0 0 0 0 -0.654012 -2.557770 0.685631 1XA 0 0.14570 0.14570 OR04 H24 20
41 19 1 0 0 0 0 0 0 0 0 0 0 0.544042 -2.610140 2.004740 1XA 0 0.14260 0.14260 OR04 H25 21
41 19 1 0 0 0 0 0 0 0 0 0 0 -1.160220 -2.985720 2.333390 1XA 0 0.17520 0.17520 OR04 H26 22
22 OR04B AXIAL-METHOXYCYCLOHEXANE, C1
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.31470 -0.31470 OR04 C1 1
3 1 1 3 1 18 1 17 1 0 0 0 0 0.000000 0.000000 1.521730 1XA 0 0.15860 0.15860 OR04 C2 2
3 2 1 4 1 9 1 10 1 0 0 0 0 1.427650 0.000000 2.065530 1XA 0 -0.33810 -0.33810 OR04 C3 3
3 3 1 5 1 11 1 12 1 0 0 0 0 2.214930 1.192220 1.528280 1XA 0 -0.31060 -0.31060 OR04 C4 4
3 4 1 6 1 13 1 14 1 0 0 0 0 2.216780 1.197480 0.000728 1XA 0 -0.31340 -0.31340 OR04 C5 5
3 5 1 1 1 15 1 16 1 0 0 0 0 0.793514 1.181860 -0.553773 1XA 0 -0.31510 -0.31510 OR04 C6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.036410 0.027722 -0.352675 1XA 0 0.17460 0.17460 OR04 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.441231 -0.942987 -0.349368 1XA 0 0.14960 0.14960 OR04 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.910930 -0.936412 1.755930 1XA 0 0.15610 0.15610 OR04 H11 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.423930 -0.004495 3.161280 1XA 0 0.16290 0.16290 OR04 H12 10
41 4 1 0 0 0 0 0 0 0 0 0 0 3.241680 1.169270 1.911890 1XA 0 0.15830 0.15830 OR04 H13 11
41 4 1 0 0 0 0 0 0 0 0 0 0 1.755640 2.117770 1.893610 1XA 0 0.17160 0.17160 OR04 H14 12
41 5 1 0 0 0 0 0 0 0 0 0 0 2.756240 0.310792 -0.360602 1XA 0 0.14500 0.14500 OR04 H15 13
41 5 1 0 0 0 0 0 0 0 0 0 0 2.761630 2.071240 -0.375967 1XA 0 0.16050 0.16050 OR04 H16 14
41 6 1 0 0 0 0 0 0 0 0 0 0 0.812421 1.137960 -1.649120 1XA 0 0.15690 0.15690 OR04 H17 15
41 6 1 0 0 0 0 0 0 0 0 0 0 0.283202 2.110480 -0.277869 1XA 0 0.18160 0.18160 OR04 H18 16
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.541995 -0.884970 1.898120 1XA 0 0.14960 0.14960 OR04 H20 17
16 2 1 19 1 0 0 0 0 0 0 0 0 -0.717938 1.175320 1.905830 1XA 0 -0.63410 -0.63410 OR04 O22 18
3 18 1 20 1 21 1 22 1 0 0 0 0 -1.028270 1.223820 3.287520 1XA 0 -0.16100 -0.16100 OR04 C23 19
41 19 1 0 0 0 0 0 0 0 0 0 0 -1.509060 0.293161 3.619270 1XA 0 0.14040 0.14040 OR04 H24 20
41 19 1 0 0 0 0 0 0 0 0 0 0 -0.144620 1.404700 3.911150 1XA 0 0.14580 0.14580 OR04 H25 21
41 19 1 0 0 0 0 0 0 0 0 0 0 -1.725670 2.052600 3.418100 1XA 0 0.17560 0.17560 OR04 H26 22
22 OR04C EQUATORIAL-METHOXYCYCLOHEXANE, C1
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.33640 -0.33640 OR04 C1 1
3 1 1 3 1 18 1 17 1 0 0 0 0 0.000000 0.000000 1.525050 1XA 0 0.19660 0.19660 OR04 C2 2
3 2 1 4 1 9 1 10 1 0 0 0 0 1.419250 0.000000 2.066480 1XA 0 -0.31860 -0.31860 OR04 C3 3
3 3 1 5 1 11 1 12 1 0 0 0 0 2.225770 1.177080 1.521020 1XA 0 -0.32550 -0.32550 OR04 C4 4
3 4 1 6 1 13 1 14 1 0 0 0 0 2.227590 1.181070 -0.005992 1XA 0 -0.30920 -0.30920 OR04 C5 5
3 5 1 1 1 15 1 16 1 0 0 0 0 0.800829 1.181200 -0.549295 1XA 0 -0.32300 -0.32300 OR04 C6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.024130 0.026153 -0.388247 1XA 0 0.16260 0.16260 OR04 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.447130 -0.946025 -0.331302 1XA 0 0.16650 0.16650 OR04 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.889140 -0.946868 1.772070 1XA 0 0.16620 0.16620 OR04 H11 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.383280 0.013473 3.160920 1XA 0 0.17480 0.17480 OR04 H12 10
41 4 1 0 0 0 0 0 0 0 0 0 0 3.250890 1.140370 1.906740 1XA 0 0.16640 0.16640 OR04 H13 11
41 4 1 0 0 0 0 0 0 0 0 0 0 1.789200 2.117490 1.883490 1XA 0 0.15150 0.15150 OR04 H14 12
41 5 1 0 0 0 0 0 0 0 0 0 0 2.751880 0.287202 -0.369108 1XA 0 0.15460 0.15460 OR04 H15 13
41 5 1 0 0 0 0 0 0 0 0 0 0 2.780520 2.048170 -0.385794 1XA 0 0.16290 0.16290 OR04 H16 14
41 6 1 0 0 0 0 0 0 0 0 0 0 0.806173 1.153400 -1.644960 1XA 0 0.16650 0.16650 OR04 H17 15
41 6 1 0 0 0 0 0 0 0 0 0 0 0.306412 2.119630 -0.263680 1XA 0 0.15220 0.15220 OR04 H18 16
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.524017 0.904970 1.884520 1XA 0 0.13510 0.13510 OR04 H20 17
16 2 1 19 1 0 0 0 0 0 0 0 0 -0.636877 -1.153110 2.071210 1XA 0 -0.64080 -0.64080 OR04 O22 18
3 18 1 20 1 21 1 22 1 0 0 0 0 -2.048120 -1.132350 1.946830 1XA 0 -0.16290 -0.16290 OR04 C23 19
41 19 1 0 0 0 0 0 0 0 0 0 0 -2.470660 -0.208125 2.364700 1XA 0 0.13970 0.13970 OR04 H24 20
41 19 1 0 0 0 0 0 0 0 0 0 0 -2.381320 -1.231370 0.906925 1XA 0 0.14490 0.14490 OR04 H25 21
41 19 1 0 0 0 0 0 0 0 0 0 0 -2.420300 -1.984600 2.517000 1XA 0 0.17590 0.17590 OR04 H26 22
10 OR05A OXETANE, C2
3 6 1 5 1 4 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.02600 0.02600 OXET C1 1
3 1 1 8 1 7 1 3 1 0 0 0 0 0.000000 0.000000 1.532670 1XA 0 -0.41930 -0.41930 OXET C2 2
3 2 1 10 1 9 1 4 1 0 0 0 0 1.524730 0.000000 1.377540 1XA 0 0.02600 0.02600 OXET C3 3
16 1 1 3 1 0 0 0 0 0 0 0 0 1.419710 0.295399 -0.038705 1XA 0 -0.64410 -0.64410 OXET O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.588347 0.768941 -0.509427 1XA 0 0.16730 0.16730 OXET H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.217959 -0.978251 -0.446520 1XA 0 0.15790 0.15790 OXET H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.453441 -0.856407 2.034690 1XA 0 0.17730 0.17730 OXET H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.388381 0.924709 1.962360 1XA 0 0.18380 0.18380 OXET H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.991430 -0.977911 1.549770 1XA 0 0.15790 0.15790 OXET H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 2.090490 0.769511 1.911150 1XA 0 0.16730 0.16730 OXET H10 10
10 OR05T OXETANE, PLANAR
3 6 1 5 1 4 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.03680 0.03680 OXET C1 1
3 1 1 8 1 7 1 3 1 0 0 0 0 0.000000 0.000000 1.534390 1XA 0 -0.43520 -0.43520 OXET C2 2
3 2 1 10 1 9 1 4 1 0 0 0 0 1.527950 0.000000 1.394320 1XA 0 0.03670 0.03670 OXET C3 3
16 1 1 3 1 0 0 0 0 0 0 0 0 1.448580 0.000000 -0.053229 1XA 0 -0.64910 -0.64910 OXET O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.420775 0.892238 -0.476326 1XA 0 0.16150 0.16150 OXET H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.420717 -0.892172 -0.476429 1XA 0 0.16150 0.16150 OXET H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.425588 -0.889672 2.001120 1XA 0 0.18240 0.18240 OXET H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.425948 0.889593 2.000840 1XA 0 0.18240 0.18240 OXET H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.040880 -0.892102 1.769900 1XA 0 0.16150 0.16150 OXET H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 2.040560 0.892269 1.770060 1XA 0 0.16150 0.16150 OXET H10 10
13 OR07A TETRAHYDROFURAN, C2
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.36630 -0.36630 THYD C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.525800 1XA 0 -0.37300 -0.37300 THYD C2 2
3 2 1 11 1 10 1 4 1 0 0 0 0 1.495060 0.000000 1.826070 1XA 0 0.03430 0.03430 THYD C3 3
16 3 1 5 1 0 0 0 0 0 0 0 0 2.122410 0.710227 0.746898 1XA 0 -0.65370 -0.65370 THYD O4 4
3 1 1 4 1 13 1 12 1 0 0 0 0 1.159580 0.942330 -0.290382 1XA 0 0.03210 0.03210 THYD C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.943026 0.334402 -0.440625 1XA 0 0.17430 0.17430 THYD H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.222513 -1.002600 -0.379051 1XA 0 0.17190 0.17190 THYD H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.520920 -0.853638 1.967390 1XA 0 0.17580 0.17580 THYD H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.464920 0.917099 1.901640 1XA 0 0.17140 0.17140 THYD H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.891480 -1.023520 1.859200 1XA 0 0.15160 0.15160 THYD H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.749670 0.498364 2.766690 1XA 0 0.16520 0.16520 THYD H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 1.645620 0.760739 -1.253400 1XA 0 0.16760 0.16760 THYD H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 0.829856 1.990460 -0.260466 1XA 0 0.14860 0.14860 THYD H13 13
13 OR07T TETRAHYDROFURAN, RING PLANAR
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.37620 -0.37620 THYD C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.538850 1XA 0 -0.37620 -0.37620 THYD C2 2
3 2 1 11 1 10 1 4 1 0 0 0 0 1.480100 0.000000 1.950950 1XA 0 0.03500 0.03500 THYD C3 3
16 3 1 5 1 0 0 0 0 0 0 0 0 2.280340 0.000000 0.769770 1XA 0 -0.65090 -0.65090 THYD O4 4
3 1 1 4 1 13 1 12 1 0 0 0 0 1.480810 0.000000 -0.411707 1XA 0 0.03500 0.03500 THYD C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.515154 0.878721 -0.394817 1XA 0 0.17680 0.17680 THYD H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.515099 -0.878777 -0.394776 1XA 0 0.17680 0.17680 THYD H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.515201 -0.878727 1.933580 1XA 0 0.17680 0.17680 THYD H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.515264 0.878659 1.933640 1XA 0 0.17680 0.17680 THYD H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.737000 -0.885455 2.543770 1XA 0 0.15650 0.15650 THYD H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.736980 0.885491 2.543730 1XA 0 0.15650 0.15650 THYD H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 1.737820 -0.885677 -1.004630 1XA 0 0.15650 0.15650 THYD H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 1.737780 0.885728 -1.004580 1XA 0 0.15650 0.15650 THYD H13 13
11 OR11A DIOXOLANE, C2
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.03720 -0.03720 DIOX C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.515120 1XA 0 -0.00990 -0.00990 DIOX C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.398170 0.000000 1.811840 1XA 0 -0.65030 -0.65030 DIOX O3 3
3 3 1 11 1 10 1 5 1 0 0 0 0 2.048400 -0.633689 0.714077 1XA 0 0.31510 0.31510 DIOX C4 4
16 1 1 4 1 0 0 0 0 0 0 0 0 1.075190 -0.897271 -0.280435 1XA 0 -0.63730 -0.63730 DIOX O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.207028 1.003200 -0.396634 1XA 0 0.16580 0.16580 DIOX H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.902437 -0.403862 -0.461152 1XA 0 0.18470 0.18470 DIOX H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.486113 -0.901677 1.908720 1XA 0 0.16610 0.16610 DIOX H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.442100 0.888005 1.971100 1XA 0 0.17790 0.17790 DIOX H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.487910 -1.591970 1.010270 1XA 0 0.16720 0.16720 DIOX H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.826480 0.048508 0.346718 1XA 0 0.15790 0.15790 DIOX H11 11
11 OR11T DIOXOLANE, RING PLANAR
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.01660 -0.01660 DIOX C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.534920 1XA 0 -0.01650 -0.01650 DIOX C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.371880 0.000000 1.919660 1XA 0 -0.64840 -0.64840 DIOX O3 3
3 3 1 11 1 10 1 5 1 0 0 0 0 2.189910 0.000000 0.766859 1XA 0 0.33070 0.33070 DIOX C4 4
16 1 1 4 1 0 0 0 0 0 0 0 0 1.371680 0.000000 -0.385757 1XA 0 -0.64830 -0.64830 DIOX O5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.487097 0.889315 -0.412516 1XA 0 0.17170 0.17170 DIOX H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.487102 -0.888864 -0.413014 1XA 0 0.17170 0.17170 DIOX H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.487233 -0.888663 1.948200 1XA 0 0.17170 0.17170 DIOX H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.486996 0.889105 1.947850 1XA 0 0.17170 0.17170 DIOX H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.820270 -0.898390 0.766823 1XA 0 0.15610 0.15610 DIOX H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.820970 0.898019 0.766940 1XA 0 0.15610 0.15610 DIOX H11 11
15 OR13A METHYL ISOPROPYL ETHER, H-C-O-CH3 GAUCHE
3 2 1 10 1 11 1 12 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47650 -0.47650 OR13 C1 1
3 1 1 3 1 5 1 6 1 0 0 0 0 0.000000 0.000000 1.515820 1XA 0 0.17270 0.17270 OR13 C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.375450 0.000000 1.900100 1XA 0 -0.62680 -0.62680 OR13 O3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 1.585750 0.334522 3.259850 1XA 0 -0.16150 -0.16150 OR13 C4 4
3 2 1 13 1 14 1 15 1 0 0 0 0 -0.743750 -1.199620 2.085540 1XA 0 -0.49430 -0.49430 OR13 C5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.470058 0.928210 1.882380 1XA 0 0.13820 0.13820 OR13 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 2.663820 0.439945 3.388510 1XA 0 0.17610 0.17610 OR13 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 1.098800 1.285760 3.516410 1XA 0 0.13990 0.13990 OR13 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 1.223940 -0.440424 3.946330 1XA 0 0.14450 0.14450 OR13 H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.021380 0.030979 -0.389274 1XA 0 0.15180 0.15180 OR13 H10 10
41 1 1 0 0 0 0 0 0 0 0 0 0 0.549944 0.864849 -0.376683 1XA 0 0.17490 0.17490 OR13 H11 11
41 1 1 0 0 0 0 0 0 0 0 0 0 0.488261 -0.906748 -0.366576 1XA 0 0.16930 0.16930 OR13 H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.764646 -1.187640 3.177810 1XA 0 0.16230 0.16230 OR13 H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.779140 -1.211020 1.732510 1XA 0 0.15850 0.15850 OR13 H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.251725 -2.119650 1.758280 1XA 0 0.17080 0.17080 OR13 H15 15
15 OR13B METHYL ISOPROPYL ETHER,H-C-O-CH3 ANTI
3 12 1 11 1 10 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.50330 -0.50330 OR13 C1 1
3 1 1 6 1 5 1 3 1 0 0 0 0 0.000000 0.000000 1.522910 1XA 0 0.18010 0.18010 OR13 C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.324960 0.000000 2.067910 1XA 0 -0.63110 -0.63110 OR13 O3 3
3 3 1 9 1 8 1 7 1 0 0 0 0 2.105080 -1.149020 1.782250 1XA 0 -0.16850 -0.16850 OR13 C4 4
3 2 1 15 1 14 1 13 1 0 0 0 0 -0.865612 -1.109860 2.104430 1XA 0 -0.50330 -0.50330 OR13 C5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.395799 0.961380 1.867210 1XA 0 0.16980 0.16980 OR13 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 3.067180 -0.980104 2.267430 1XA 0 0.17580 0.17580 OR13 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 1.665470 -2.067200 2.189170 1XA 0 0.14420 0.14420 OR13 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.275170 -1.284750 0.707727 1XA 0 0.14420 0.14420 OR13 H9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.006150 0.209369 -0.374702 1XA 0 0.16160 0.16160 OR13 H10 10
41 1 1 0 0 0 0 0 0 0 0 0 0 0.678120 0.770246 -0.375468 1XA 0 0.17820 0.17820 OR13 H11 11
41 1 1 0 0 0 0 0 0 0 0 0 0 0.308818 -0.967231 -0.405228 1XA 0 0.15640 0.15640 OR13 H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.790278 -1.112490 3.194580 1XA 0 0.17820 0.17820 OR13 H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.912300 -0.952340 1.828350 1XA 0 0.16150 0.16150 OR13 H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.569445 -2.093270 1.729880 1XA 0 0.15640 0.15640 OR13 H15 15
16 OR14A METHYL PHENYL ETHER
3 5 1 4 1 3 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.18730 -0.18730 MEOP C1 1
16 1 1 6 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.421860 1XA 0 -0.66070 -0.66070 MEOP O2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 1.019750 0.000000 -0.399895 1XA 0 0.16310 0.16310 MEOP H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.504952 -0.920317 -0.290691 1XA 0 0.19160 0.19160 MEOP H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.547820 0.860036 -0.399980 1XA 0 0.16320 0.16320 MEOP H5 5
2 2 1 8 2 7 1 0 0 0 0 0 0 0.588533 1.072470 2.039630 1XA 0 0.43220 0.43220 MEOP C6 6
2 6 1 10 1 9 2 0 0 0 0 0 0 0.568596 1.036200 3.439090 1XA 0 -0.25120 -0.25120 MEOP C7 7
2 6 2 12 1 11 1 0 0 0 0 0 0 1.180320 2.150360 1.376080 1XA 0 -0.28640 -0.28640 MEOP C8 8
2 7 2 14 1 13 1 0 0 0 0 0 0 1.137140 2.071720 4.169670 1XA 0 -0.18460 -0.18460 MEOP C9 9
41 7 1 0 0 0 0 0 0 0 0 0 0 0.101407 0.184610 3.925440 1XA 0 0.21650 0.21650 MEOP H10 10
2 8 1 15 1 13 2 0 0 0 0 0 0 1.748660 3.185020 2.125290 1XA 0 -0.18370 -0.18370 MEOP C11 11
41 8 1 0 0 0 0 0 0 0 0 0 0 1.208130 2.201450 0.293349 1XA 0 0.20720 0.20720 MEOP H12 12
2 9 1 11 2 16 1 0 0 0 0 0 0 1.732100 3.154780 3.516200 1XA 0 -0.22390 -0.22390 MEOP C13 13
41 9 1 0 0 0 0 0 0 0 0 0 0 1.116570 2.033090 5.255940 1XA 0 0.20390 0.20390 MEOP H14 14
41 11 1 0 0 0 0 0 0 0 0 0 0 2.209090 4.021100 1.604470 1XA 0 0.20200 0.20200 MEOP H15 15
41 13 1 0 0 0 0 0 0 0 0 0 0 2.177340 3.964170 4.087880 1XA 0 0.19800 0.19800 MEOP H16 16
16 OR14J METHYL PHENYL ETHER, C-O-C-C = 90
3 5 1 4 1 3 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.16800 -0.16800 MEOP C1 1
16 1 1 6 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.428710 1XA 0 -0.66720 -0.66720 MEOP O2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 1.022810 0.000000 -0.393564 1XA 0 0.15670 0.15670 MEOP H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.511273 -0.912779 -0.306445 1XA 0 0.17970 0.17970 MEOP H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.534366 0.872305 -0.393167 1XA 0 0.15680 0.15680 MEOP H5 5
2 2 1 8 2 7 1 0 0 0 0 0 0 0.627611 1.120960 1.945930 1XA 0 0.38380 0.38380 MEOP C6 6
2 6 1 10 1 9 2 0 0 0 0 0 0 1.998080 1.087890 2.203860 1XA 0 -0.23830 -0.23830 MEOP C7 7
2 6 2 12 1 11 1 0 0 0 0 0 0 -0.123570 2.260940 2.231900 1XA 0 -0.23820 -0.23820 MEOP C8 8
2 7 2 14 1 13 1 0 0 0 0 0 0 2.617920 2.204650 2.763200 1XA 0 -0.19490 -0.19490 MEOP C9 9
41 7 1 0 0 0 0 0 0 0 0 0 0 2.554840 0.179672 1.988450 1XA 0 0.21300 0.21300 MEOP H10 10
2 8 1 15 1 13 2 0 0 0 0 0 0 0.503819 3.373360 2.791480 1XA 0 -0.19490 -0.19490 MEOP C11 11
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.192590 2.251840 2.036270 1XA 0 0.21320 0.21320 MEOP H12 12
2 9 1 11 2 16 1 0 0 0 0 0 0 1.874930 3.350500 3.050920 1XA 0 -0.21180 -0.21180 MEOP C13 13
41 9 1 0 0 0 0 0 0 0 0 0 0 3.684290 2.179910 2.973260 1XA 0 0.20460 0.20460 MEOP H14 14
41 11 1 0 0 0 0 0 0 0 0 0 0 -0.079751 4.260770 3.023420 1XA 0 0.20460 0.20460 MEOP H15 15
41 13 1 0 0 0 0 0 0 0 0 0 0 2.360540 4.218420 3.488840 1XA 0 0.20090 0.20090 MEOP H16 16
8 RA02A ETHANE
3 5 1 4 1 3 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47310 -0.47310 ETHA C1 1
3 1 1 8 1 7 1 6 1 0 0 0 0 0.000000 0.000000 1.524400 1XA 0 -0.47310 -0.47310 ETHA C2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 1.019000 0.000000 -0.395101 1XA 0 0.15770 0.15770 ETHA H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.509294 -0.882558 -0.395214 1XA 0 0.15770 0.15770 ETHA H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.509518 0.882379 -0.395208 1XA 0 0.15770 0.15770 ETHA H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 0.508913 -0.882782 1.919560 1XA 0 0.15770 0.15770 ETHA H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 0.510093 0.882098 1.919560 1XA 0 0.15770 0.15770 ETHA H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.018950 0.000661 1.919610 1XA 0 0.15770 0.15770 ETHA H8 8
8 RA02T ETHANE, ECLIPSED
3 5 1 4 1 3 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48730 -0.48730 ETHA C1 1
3 1 1 8 1 7 1 6 1 0 0 0 0 0.000000 0.000000 1.537270 1XA 0 -0.48730 -0.48730 ETHA C2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 1.014500 0.000000 -0.403769 1XA 0 0.16240 0.16240 ETHA H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.507247 -0.878578 -0.403769 1XA 0 0.16240 0.16240 ETHA H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.507247 0.878578 -0.403769 1XA 0 0.16240 0.16240 ETHA H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 1.014500 0.000000 1.941040 1XA 0 0.16240 0.16240 ETHA H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.507247 0.878578 1.941040 1XA 0 0.16240 0.16240 ETHA H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.507247 -0.878578 1.941040 1XA 0 0.16240 0.16240 ETHA H8 8
14 RA04A ANTI-BUTANE
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47630 -0.47630 BUTA C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.524720 1XA 0 -0.29730 -0.29730 BUTA C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.405420 0.000000 2.117140 1XA 0 -0.29730 -0.29730 BUTA C3 3
3 3 1 12 1 13 1 14 1 0 0 0 0 1.405420 0.002207 3.641860 1XA 0 -0.47630 -0.47630 BUTA C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.514026 0.883913 -0.389363 1XA 0 0.15520 0.15520 BUTA H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.514924 -0.883383 -0.389385 1XA 0 0.15520 0.15520 BUTA H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.017270 -0.000513 -0.401449 1XA 0 0.16030 0.16030 BUTA H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.544964 -0.877585 1.893740 1XA 0 0.15140 0.15140 BUTA H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.544982 0.877594 1.893690 1XA 0 0.15140 0.15140 BUTA H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.950920 0.876735 1.746900 1XA 0 0.15140 0.15140 BUTA H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.949860 -0.878442 1.749380 1XA 0 0.15140 0.15140 BUTA H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 0.891717 0.886866 4.029950 1XA 0 0.15520 0.15520 BUTA H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.890179 -0.880428 4.032510 1XA 0 0.15520 0.15520 BUTA H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 2.422690 0.001894 4.043300 1XA 0 0.16030 0.16030 BUTA H14 14
14 RA04B GAUCHE-BUTANE
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48100 -0.48100 BUTA C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.525840 1XA 0 -0.30010 -0.30010 BUTA C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.398390 0.000000 2.143030 1XA 0 -0.30010 -0.30010 BUTA C3 3
3 3 1 12 1 13 1 14 1 0 0 0 0 2.212640 -1.250350 1.824000 1XA 0 -0.48100 -0.48100 BUTA C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.018340 0.071080 -0.392145 1XA 0 0.16060 0.16060 BUTA H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.445684 -0.911710 -0.404834 1XA 0 0.15970 0.15970 BUTA H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.567895 0.851732 -0.387346 1XA 0 0.15420 0.15420 BUTA H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.553481 -0.873325 1.892680 1XA 0 0.15080 0.15080 BUTA H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.544827 0.881457 1.883410 1XA 0 0.15580 0.15580 BUTA H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.305270 0.098155 3.230850 1XA 0 0.15580 0.15580 BUTA H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.941600 0.889092 1.799450 1XA 0 0.15080 0.15080 BUTA H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 1.677150 -2.151850 2.137900 1XA 0 0.15420 0.15420 BUTA H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.417720 -1.337920 0.754414 1XA 0 0.15970 0.15970 BUTA H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 3.174680 -1.235000 2.343690 1XA 0 0.16060 0.16060 BUTA H14 14
14 RA04T CIS-BUTANE, C-C-C-C = 0 DEG
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48050 -0.48050 BUTA C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.527750 1XA 0 -0.30880 -0.30880 BUTA C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.389180 0.000000 2.217790 1XA 0 -0.30880 -0.30880 BUTA C3 3
3 3 1 12 1 13 1 14 1 0 0 0 0 2.606550 0.000000 1.294730 1XA 0 -0.48050 -0.48050 BUTA C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.027990 -0.000085 -0.373472 1XA 0 0.15970 0.15970 BUTA H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.497831 -0.883371 -0.407019 1XA 0 0.15750 0.15750 BUTA H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.497679 0.883490 -0.406947 1XA 0 0.15740 0.15740 BUTA H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.568853 -0.871810 1.867780 1XA 0 0.15730 0.15730 BUTA H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.569178 0.871472 1.867990 1XA 0 0.15740 0.15740 BUTA H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.461960 -0.871471 2.876900 1XA 0 0.15740 0.15740 BUTA H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.461930 0.871810 2.876520 1XA 0 0.15730 0.15730 BUTA H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.630150 -0.883507 0.652313 1XA 0 0.15740 0.15740 BUTA H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.630070 0.883353 0.652100 1XA 0 0.15750 0.15750 BUTA H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 3.525250 0.000121 1.888230 1XA 0 0.15970 0.15970 BUTA H14 14
12 RA06A CYCLOBUTANE
3 6 1 5 1 4 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.32280 -0.32280 CYCB C1 1
3 1 1 8 1 7 1 3 1 0 0 0 0 0.000000 0.000000 1.543430 1XA 0 -0.32280 -0.32280 CYCB C2 2
3 2 1 10 1 9 1 4 1 0 0 0 0 1.542470 0.000000 1.487150 1XA 0 -0.32280 -0.32280 CYCB C3 3
3 1 1 3 1 12 1 11 1 0 0 0 0 1.434040 0.568486 0.056332 1XA 0 -0.32280 -0.32280 CYCB C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.769130 0.576964 -0.521010 1XA 0 0.16140 0.16140 CYCB H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.001088 -1.021680 -0.391658 1XA 0 0.16140 0.16140 CYCB H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.502090 -0.820024 2.064320 1XA 0 0.16140 0.16140 CYCB H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.377869 0.949219 1.935240 1XA 0 0.16140 0.16140 CYCB H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.091060 0.576977 2.236910 1XA 0 0.16140 0.16140 CYCB H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.933990 -1.021630 1.474060 1XA 0 0.16140 0.16140 CYCB H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.421590 1.662510 0.069271 1XA 0 0.16140 0.16140 CYCB H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.156790 0.234111 -0.693178 1XA 0 0.16140 0.16140 CYCB H12 12
12 RA06T CYCLOBUTANE, RING PLANAR
3 6 1 5 1 4 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.32890 -0.32890 CYCB C1 1
3 1 1 8 1 7 1 3 1 0 0 0 0 0.000000 0.000000 1.548340 1XA 0 -0.32890 -0.32890 CYCB C2 2
3 2 1 10 1 9 1 4 1 0 0 0 0 1.548340 0.000000 1.548340 1XA 0 -0.32890 -0.32890 CYCB C3 3
3 1 1 3 1 12 1 11 1 0 0 0 0 1.548340 0.000000 0.000000 1XA 0 -0.32890 -0.32890 CYCB C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.455400 0.883305 -0.455391 1XA 0 0.16440 0.16440 CYCB H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.455400 -0.883305 -0.455391 1XA 0 0.16440 0.16440 CYCB H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.455391 -0.883313 2.003730 1XA 0 0.16440 0.16440 CYCB H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.455391 0.883313 2.003730 1XA 0 0.16440 0.16440 CYCB H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.003730 0.883313 2.003730 1XA 0 0.16440 0.16440 CYCB H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 2.003730 -0.883313 2.003730 1XA 0 0.16440 0.16440 CYCB H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.003740 0.883305 -0.455391 1XA 0 0.16440 0.16440 CYCB H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.003740 -0.883305 -0.455391 1XA 0 0.16440 0.16440 CYCB H12 12
15 RA07A CYCLOPENTANE, HALF-CHAIR (C2)
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.32430 -0.32430 HCCY C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.545250 1XA 0 -0.32230 -0.32230 HCCY C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.480200 0.000000 1.935170 1XA 0 -0.31620 -0.31620 HCCY C3 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.108050 -0.893825 0.867723 1XA 0 -0.31680 -0.31680 HCCY C4 4
3 4 1 1 1 14 1 15 1 0 0 0 0 1.428790 -0.421346 -0.423174 1XA 0 -0.32380 -0.32380 HCCY C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.242511 0.992068 -0.392369 1XA 0 0.16240 0.16240 HCCY H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.755804 -0.685578 -0.394084 1XA 0 0.16310 0.16310 HCCY H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.469245 -0.916006 1.920950 1XA 0 0.15770 0.15770 HCCY H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.556272 0.842122 1.967710 1XA 0 0.16420 0.16420 HCCY H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.655080 -0.348937 2.957770 1XA 0 0.16210 0.16210 HCCY H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.892460 1.013310 1.855300 1XA 0 0.15350 0.15350 HCCY H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 1.849500 -1.939970 1.071240 1XA 0 0.15410 0.15410 HCCY H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 3.199660 -0.826728 0.824686 1XA 0 0.16260 0.16260 HCCY H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 1.427680 -1.186790 -1.204830 1XA 0 0.16440 0.16440 HCCY H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 1.971920 0.441532 -0.823133 1XA 0 0.15920 0.15920 HCCY H15 15
15 RA07T CYCLOPENTANE, RING PLANAR
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.32600 -0.32600 HCCY C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 0.000000 0.000000 1.543750 1XA 0 -0.32610 -0.32610 HCCY C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.468070 0.000000 2.020900 1XA 0 -0.32600 -0.32600 HCCY C3 3
3 3 1 5 1 12 1 13 1 0 0 0 0 2.375020 0.000000 0.772288 1XA 0 -0.32600 -0.32600 HCCY C4 4
3 4 1 1 1 14 1 15 1 0 0 0 0 1.467950 0.000000 -0.476928 1XA 0 -0.32610 -0.32610 HCCY C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.530810 0.875136 -0.385729 1XA 0 0.16300 0.16300 HCCY H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.530810 -0.875136 -0.385729 1XA 0 0.16300 0.16300 HCCY H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.530861 -0.875275 1.929400 1XA 0 0.16300 0.16300 HCCY H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.530860 0.875275 1.929400 1XA 0 0.16300 0.16300 HCCY H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.670970 -0.874791 2.645360 1XA 0 0.16300 0.16300 HCCY H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.670970 0.874791 2.645360 1XA 0 0.16300 0.16300 HCCY H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.031150 -0.875239 0.772392 1XA 0 0.16300 0.16300 HCCY H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 3.031150 0.875239 0.772392 1XA 0 0.16300 0.16300 HCCY H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 1.670870 -0.875032 -1.101260 1XA 0 0.16300 0.16300 HCCY H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 1.670870 0.875032 -1.101260 1XA 0 0.16300 0.16300 HCCY H15 15
18 RA08A CYCLOHEXANE -- CHAIR
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.30960 -0.30960 CYHE C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.527680 1XA 0 -0.30960 -0.30960 CYHE C2 2
3 2 1 4 1 11 1 12 1 0 0 0 0 1.424750 0.000000 2.078780 1XA 0 -0.30960 -0.30960 CYHE C3 3
3 3 1 5 1 13 1 14 1 0 0 0 0 2.228470 -1.176570 1.528020 1XA 0 -0.30960 -0.30960 CYHE C4 4
3 4 1 6 1 15 1 16 1 0 0 0 0 2.228650 -1.176490 0.000299 1XA 0 -0.30960 -0.30960 CYHE C5 5
3 5 1 1 1 17 1 18 1 0 0 0 0 0.803839 -1.176510 -0.550816 1XA 0 -0.30960 -0.30960 CYHE C6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.443368 0.938447 -0.359631 1XA 0 0.14970 0.14970 CYHE H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.027510 -0.028314 -0.381470 1XA 0 0.15990 0.15990 CYHE H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.524670 -0.895501 1.887410 1XA 0 0.14970 0.14970 CYHE H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.556437 0.864393 1.908910 1XA 0 0.15990 0.15990 CYHE H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.409720 -0.028106 3.174730 1XA 0 0.15990 0.15990 CYHE H11 11
41 3 1 0 0 0 0 0 0 0 0 0 0 1.920220 0.938363 1.794840 1XA 0 0.14970 0.14970 CYHE H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.784810 -2.114910 1.887610 1XA 0 0.14970 0.14970 CYHE H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 3.255990 -1.148540 1.909500 1XA 0 0.15990 0.15990 CYHE H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 2.785070 -2.040760 -0.381151 1XA 0 0.15990 0.15990 CYHE H15 15
41 5 1 0 0 0 0 0 0 0 0 0 0 2.753340 -0.280865 -0.359149 1XA 0 0.14970 0.14970 CYHE H16 16
41 6 1 0 0 0 0 0 0 0 0 0 0 0.308480 -2.114940 -0.266919 1XA 0 0.14970 0.14970 CYHE H17 17
41 6 1 0 0 0 0 0 0 0 0 0 0 0.818789 -1.148370 -1.646750 1XA 0 0.15990 0.15990 CYHE H18 18
18 RA08B CYCLOHEXANE -- TWIST-BOAT (C2)
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.30540 -0.30540 CYHE C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.538540 1XA 0 -0.32150 -0.32150 CYHE C2 2
3 2 1 4 1 11 1 12 1 0 0 0 0 1.430280 0.000000 2.069340 1XA 0 -0.32150 -0.32150 CYHE C3 3
3 3 1 5 1 13 1 14 1 0 0 0 0 2.137560 1.315590 1.700680 1XA 0 -0.30540 -0.30540 CYHE C4 4
3 4 1 6 1 15 1 16 1 0 0 0 0 1.627900 1.882210 0.364163 1XA 0 -0.32150 -0.32150 CYHE C5 5
3 5 1 1 1 17 1 18 1 0 0 0 0 1.216990 0.748769 -0.570542 1XA 0 -0.32140 -0.32140 CYHE C6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.002052 -1.031460 -0.370908 1XA 0 0.15710 0.15710 CYHE H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.924244 0.461851 -0.365979 1XA 0 0.15710 0.15710 CYHE H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.516081 0.891648 1.915060 1XA 0 0.15480 0.15480 CYHE H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.560886 -0.861190 1.917500 1XA 0 0.16230 0.16230 CYHE H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.447820 -0.148480 3.154480 1XA 0 0.16220 0.16220 CYHE H11 11
41 3 1 0 0 0 0 0 0 0 0 0 0 1.968260 -0.851350 1.634840 1XA 0 0.15490 0.15490 CYHE H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.982480 2.055090 2.494720 1XA 0 0.15710 0.15710 CYHE H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 3.218940 1.146010 1.643170 1XA 0 0.15710 0.15710 CYHE H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 0.759603 2.529880 0.536560 1XA 0 0.15480 0.15480 CYHE H15 15
41 5 1 0 0 0 0 0 0 0 0 0 0 2.394730 2.514440 -0.096383 1XA 0 0.16230 0.16230 CYHE H16 16
41 6 1 0 0 0 0 0 0 0 0 0 0 0.992946 1.126950 -1.573890 1XA 0 0.16230 0.16230 CYHE H17 17
41 6 1 0 0 0 0 0 0 0 0 0 0 2.063350 0.060458 -0.684397 1XA 0 0.15490 0.15490 CYHE H18 18
21 RA10A EQUATORIAL-METHYLCYCLOHEXANE
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.15380 -0.15380 AXMC C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.528730 1XA 0 -0.30270 -0.30270 AXMC C2 2
3 2 1 4 1 11 1 12 1 0 0 0 0 1.416210 0.000000 2.100660 1XA 0 -0.31060 -0.31060 AXMC C3 3
3 3 1 5 1 13 1 14 1 0 0 0 0 2.224960 -1.179450 1.565890 1XA 0 -0.30940 -0.30940 AXMC C4 4
3 4 1 6 1 15 1 16 1 0 0 0 0 2.239910 -1.183050 0.039157 1XA 0 -0.31060 -0.31060 AXMC C5 5
3 5 1 1 1 17 1 18 1 0 0 0 0 0.820435 -1.178450 -0.524601 1XA 0 -0.30270 -0.30270 AXMC C6 6
3 1 1 19 1 20 1 21 1 0 0 0 0 -1.418160 -0.015646 -0.557634 1XA 0 -0.46990 -0.46990 AXMC C7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.493472 0.925806 -0.334187 1XA 0 0.14970 0.14970 AXMC H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.533143 -0.895763 1.879430 1XA 0 0.14710 0.14710 AXMC H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.562879 0.865200 1.901740 1XA 0 0.15810 0.15810 AXMC H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.383700 -0.024097 3.196420 1XA 0 0.16030 0.16030 AXMC H11 11
41 3 1 0 0 0 0 0 0 0 0 0 0 1.917600 0.936703 1.821960 1XA 0 0.15030 0.15030 AXMC H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.776250 -2.115940 1.924020 1XA 0 0.14990 0.14990 AXMC H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 3.248380 -1.150630 1.958320 1XA 0 0.16020 0.16020 AXMC H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 2.795100 -2.051120 -0.335770 1XA 0 0.16030 0.16030 AXMC H15 15
41 5 1 0 0 0 0 0 0 0 0 0 0 2.772630 -0.291407 -0.318142 1XA 0 0.15030 0.15030 AXMC H16 16
41 6 1 0 0 0 0 0 0 0 0 0 0 0.313966 -2.112490 -0.240492 1XA 0 0.14710 0.14710 AXMC H17 17
41 6 1 0 0 0 0 0 0 0 0 0 0 0.844879 -1.156980 -1.621630 1XA 0 0.15810 0.15810 AXMC H18 18
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.941680 -0.925437 -0.244570 1XA 0 0.15260 0.15260 AXMC H19 19
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.994340 0.843721 -0.200097 1XA 0 0.15770 0.15770 AXMC H20 20
41 7 1 0 0 0 0 0 0 0 0 0 0 -1.414230 0.010323 -1.652000 1XA 0 0.15770 0.15770 AXMC H21 21
21 RA10B AXIAL-METHYLCYCLOHEXANE
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.15700 -0.15700 AXMC C1 1
3 1 1 3 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.533520 1XA 0 -0.30860 -0.30860 AXMC C2 2
3 2 1 4 1 11 1 12 1 0 0 0 0 1.410790 0.000000 2.122170 1XA 0 -0.31440 -0.31440 AXMC C3 3
3 3 1 5 1 13 1 14 1 0 0 0 0 2.226030 -1.175200 1.586430 1XA 0 -0.30870 -0.30870 AXMC C4 4
3 4 1 6 1 15 1 16 1 0 0 0 0 2.263060 -1.170210 0.059568 1XA 0 -0.31440 -0.31440 AXMC C5 5
3 5 1 1 1 17 1 18 1 0 0 0 0 0.849059 -1.165890 -0.521171 1XA 0 -0.30860 -0.30860 AXMC C6 6
3 1 1 19 1 20 1 21 1 0 0 0 0 0.450005 1.342090 -0.575656 1XA 0 -0.47840 -0.47840 AXMC C7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.033960 -0.163408 -0.334528 1XA 0 0.15840 0.15840 AXMC H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.524510 -0.898754 1.886290 1XA 0 0.15270 0.15270 AXMC H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.569964 0.860636 1.906100 1XA 0 0.15750 0.15750 AXMC H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.356050 -0.043870 3.216430 1XA 0 0.16040 0.16040 AXMC H11 11
41 3 1 0 0 0 0 0 0 0 0 0 0 1.922030 0.939154 1.877350 1XA 0 0.15390 0.15390 AXMC H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 1.769610 -2.113620 1.930190 1XA 0 0.14900 0.14900 AXMC H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 3.243600 -1.152840 1.994430 1XA 0 0.15960 0.15960 AXMC H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 2.812740 -2.044380 -0.309362 1XA 0 0.16040 0.16040 AXMC H15 15
41 5 1 0 0 0 0 0 0 0 0 0 0 2.816790 -0.289465 -0.288197 1XA 0 0.15390 0.15390 AXMC H16 16
41 6 1 0 0 0 0 0 0 0 0 0 0 0.357495 -2.109970 -0.248318 1XA 0 0.15270 0.15270 AXMC H17 17
41 6 1 0 0 0 0 0 0 0 0 0 0 0.885891 -1.138590 -1.617640 1XA 0 0.15750 0.15750 AXMC H18 18
41 7 1 0 0 0 0 0 0 0 0 0 0 1.475230 1.592440 -0.292909 1XA 0 0.15840 0.15840 AXMC H19 19
41 7 1 0 0 0 0 0 0 0 0 0 0 0.402104 1.328180 -1.669310 1XA 0 0.15780 0.15780 AXMC H20 20
41 7 1 0 0 0 0 0 0 0 0 0 0 -0.197989 2.150230 -0.221345 1XA 0 0.15780 0.15780 AXMC H21 21
20 RA12A 2,3-DIMETHYLBUTANE
3 9 1 8 1 7 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48290 -0.48290 DIME C1 1
3 1 1 10 1 6 1 3 1 0 0 0 0 0.000000 0.000000 1.528110 1XA 0 -0.14410 -0.14410 DIME C2 2
3 2 1 11 1 5 1 4 1 0 0 0 0 1.411350 0.000000 2.146340 1XA 0 -0.14410 -0.14410 DIME C3 3
3 3 1 14 1 13 1 12 1 0 0 0 0 2.153540 -1.307610 1.873310 1XA 0 -0.47620 -0.47620 DIME C4 4
3 3 1 17 1 16 1 15 1 0 0 0 0 2.268620 1.190160 1.717700 1XA 0 -0.48290 -0.48290 DIME C5 5
3 2 1 20 1 19 1 18 1 0 0 0 0 -0.852777 1.154060 2.053590 1XA 0 -0.47620 -0.47620 DIME C6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.022640 -0.097721 -0.377097 1XA 0 0.15910 0.15910 DIME H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.406594 0.935670 -0.394717 1XA 0 0.15730 0.15730 DIME H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.584384 -0.825978 -0.413574 1XA 0 0.16210 0.16210 DIME H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.477762 -0.933358 1.858950 1XA 0 0.15300 0.15300 DIME H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.267680 0.070384 3.234130 1XA 0 0.15300 0.15300 DIME H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.392660 -1.416290 0.811482 1XA 0 0.15540 0.15540 DIME H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 3.097020 -1.338900 2.427040 1XA 0 0.15900 0.15900 DIME H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 1.556120 -2.173190 2.176650 1XA 0 0.15730 0.15730 DIME H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 2.503040 1.143630 0.650231 1XA 0 0.15730 0.15730 DIME H15 15
41 5 1 0 0 0 0 0 0 0 0 0 0 1.777840 2.146360 1.916720 1XA 0 0.16210 0.16210 DIME H16 16
41 5 1 0 0 0 0 0 0 0 0 0 0 3.217920 1.186610 2.262070 1XA 0 0.15910 0.15910 DIME H17 17
41 6 1 0 0 0 0 0 0 0 0 0 0 -0.474744 2.119820 1.705900 1XA 0 0.15540 0.15540 DIME H18 18
41 6 1 0 0 0 0 0 0 0 0 0 0 -1.885780 1.060990 1.704310 1XA 0 0.15900 0.15900 DIME H19 19
41 6 1 0 0 0 0 0 0 0 0 0 0 -0.867400 1.169750 3.147980 1XA 0 0.15730 0.15730 DIME H20 20
20 RA12B 2,3-DIMETHYLBUTANE, H-C2-C3-H ANTI
3 2 1 7 1 8 1 9 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48000 -0.48000 DIME C1 1
3 1 1 3 1 6 1 10 1 0 0 0 0 0.000000 0.000000 1.528860 1XA 0 -0.13890 -0.13890 DIME C2 2
3 2 1 4 1 5 1 11 1 0 0 0 0 1.425590 0.000000 2.106730 1XA 0 -0.13900 -0.13900 DIME C3 3
3 3 1 12 1 13 1 14 1 0 0 0 0 1.425800 0.009480 3.636410 1XA 0 -0.48030 -0.48030 DIME C4 4
3 3 1 15 1 16 1 17 1 0 0 0 0 2.248200 -1.188900 1.609870 1XA 0 -0.48000 -0.48000 DIME C5 5
3 2 1 18 1 19 1 20 1 0 0 0 0 -0.825006 1.184410 2.032670 1XA 0 -0.48020 -0.48020 DIME C6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.023040 0.063048 -0.383494 1XA 0 0.15870 0.15870 DIME H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.552779 0.865844 -0.381864 1XA 0 0.15210 0.15210 DIME H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.452150 -0.901845 -0.417697 1XA 0 0.16450 0.16450 DIME H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.488151 -0.925858 1.870240 1XA 0 0.14840 0.14840 DIME H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.915470 0.923123 1.760290 1XA 0 0.14840 0.14840 DIME H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 0.867076 -0.850171 4.023620 1XA 0 0.15210 0.15210 DIME H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 2.448410 -0.058153 4.020310 1XA 0 0.15860 0.15860 DIME H13 13
41 4 1 0 0 0 0 0 0 0 0 0 0 0.980007 0.917218 4.048190 1XA 0 0.16460 0.16460 DIME H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 1.748230 -2.131020 1.861760 1XA 0 0.15210 0.15210 DIME H15 15
41 5 1 0 0 0 0 0 0 0 0 0 0 2.404120 -1.166200 0.529439 1XA 0 0.16450 0.16450 DIME H16 16
41 5 1 0 0 0 0 0 0 0 0 0 0 3.234150 -1.198260 2.084630 1XA 0 0.15870 0.15870 DIME H17 17
41 6 1 0 0 0 0 0 0 0 0 0 0 -0.324991 2.128860 1.789670 1XA 0 0.15210 0.15210 DIME H18 18
41 6 1 0 0 0 0 0 0 0 0 0 0 -1.809610 1.196670 1.555170 1XA 0 0.15870 0.15870 DIME H19 19
41 6 1 0 0 0 0 0 0 0 0 0 0 -0.984204 1.153050 3.112420 1XA 0 0.16460 0.16460 DIME H20 20
24 RA14A Cyclooctane, "crown" conformation (D4d)
3 10 1 9 1 8 1 2 1 0 0 0 0 -2.654610 -1.359560 -0.287779 1XA 0 -0.30680 -0.30680 C8 C1 1
3 1 1 12 1 11 1 3 1 0 0 0 0 -2.593270 0.061186 0.282096 1XA 0 -0.30690 -0.30690 C8 C2 2
3 2 1 14 1 13 1 4 1 0 0 0 0 -1.543700 1.021200 -0.287088 1XA 0 -0.30690 -0.30690 C8 C3 3
3 3 1 16 1 15 1 5 1 0 0 0 0 -0.124554 0.959823 0.286892 1XA 0 -0.30690 -0.30690 C8 C4 4
3 4 1 18 1 17 1 6 1 0 0 0 0 0.837734 -0.088261 -0.281068 1XA 0 -0.30680 -0.30680 C8 C5 5
3 5 1 20 1 19 1 7 1 0 0 0 0 0.774152 -1.508880 0.288879 1XA 0 -0.30690 -0.30690 C8 C6 6
3 6 1 22 1 21 1 8 1 0 0 0 0 -0.273174 -2.469020 -0.284204 1XA 0 -0.30690 -0.30690 C8 C7 7
3 1 1 7 1 24 1 23 1 0 0 0 0 -1.694560 -2.407520 0.284191 1XA 0 -0.30690 -0.30690 C8 C8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 -3.671890 -1.729740 -0.107271 1XA 0 0.15600 0.15600 C8 H1 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -2.543120 -1.319900 -1.380580 1XA 0 0.15080 0.15080 C8 H2 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -3.573830 0.518714 0.098719 1XA 0 0.15600 0.15600 C8 H3 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -2.488790 0.012116 1.375210 1XA 0 0.15080 0.15080 C8 H4 12
41 3 1 0 0 0 0 0 0 0 0 0 0 -1.500970 0.909658 -1.379770 1XA 0 0.15080 0.15080 C8 H5 13
41 3 1 0 0 0 0 0 0 0 0 0 0 -1.914360 2.038490 -0.107686 1XA 0 0.15600 0.15600 C8 H6 14
41 4 1 0 0 0 0 0 0 0 0 0 0 0.333038 1.940890 0.106374 1XA 0 0.15600 0.15600 C8 H7 15
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.176782 0.853638 1.379690 1XA 0 0.15080 0.15080 C8 H8 16
41 5 1 0 0 0 0 0 0 0 0 0 0 0.730536 -0.128165 -1.374290 1XA 0 0.15080 0.15080 C8 H9 17
41 5 1 0 0 0 0 0 0 0 0 0 0 1.854300 0.281954 -0.096650 1XA 0 0.15600 0.15600 C8 H10 18
41 6 1 0 0 0 0 0 0 0 0 0 0 1.755430 -1.966450 0.109454 1XA 0 0.15600 0.15600 C8 H11 19
41 6 1 0 0 0 0 0 0 0 0 0 0 0.665391 -1.459570 1.381560 1XA 0 0.15080 0.15080 C8 H12 20
41 7 1 0 0 0 0 0 0 0 0 0 0 -0.311611 -2.357730 -1.377070 1XA 0 0.15080 0.15080 C8 H13 21
41 7 1 0 0 0 0 0 0 0 0 0 0 0.096777 -3.486280 -0.103123 1XA 0 0.15600 0.15600 C8 H14 22
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.151440 -3.388630 0.102102 1XA 0 0.15600 0.15600 C8 H15 23
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.646620 -2.301090 1.377160 1XA 0 0.15080 0.15080 C8 H16 24
24 RA14B Cyclooctane, "Boat-chair" (Cs)
3 10 1 9 1 8 1 2 1 0 0 0 0 -2.727280 -1.322870 0.005085 1XA 0 -0.30180 -0.30180 C8 C1 1
3 1 1 12 1 11 1 3 1 0 0 0 0 -2.315780 -0.038354 -0.713108 1XA 0 -0.31860 -0.31860 C8 C2 2
3 2 1 14 1 13 1 4 1 0 0 0 0 -1.626310 1.036940 0.125630 1XA 0 -0.30180 -0.30180 C8 C3 3
3 3 1 16 1 15 1 5 1 0 0 0 0 -0.251573 0.687105 0.713079 1XA 0 -0.31870 -0.31870 C8 C4 4
3 4 1 18 1 17 1 6 1 0 0 0 0 0.712494 -0.015623 -0.259632 1XA 0 -0.31580 -0.31580 C8 C5 5
3 5 1 20 1 19 1 7 1 0 0 0 0 0.827098 -1.536270 -0.094497 1XA 0 -0.30370 -0.30370 C8 C6 6
3 6 1 22 1 21 1 8 1 0 0 0 0 -0.402957 -2.406460 -0.381763 1XA 0 -0.31580 -0.31580 C8 C7 7
3 1 1 7 1 24 1 23 1 0 0 0 0 -1.598430 -2.199730 0.565611 1XA 0 -0.31870 -0.31870 C8 C8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 -3.426090 -1.075890 0.815842 1XA 0 0.15180 0.15180 C8 H1 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -3.298260 -1.928070 -0.711754 1XA 0 0.15330 0.15330 C8 H2 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -3.222840 0.406780 -1.142730 1XA 0 0.15780 0.15780 C8 H3 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.683130 -0.289655 -1.571790 1XA 0 0.15590 0.15590 C8 H4 12
41 3 1 0 0 0 0 0 0 0 0 0 0 -2.296340 1.345610 0.939539 1XA 0 0.15180 0.15180 C8 H5 13
41 3 1 0 0 0 0 0 0 0 0 0 0 -1.502810 1.920270 -0.515169 1XA 0 0.15330 0.15330 C8 H6 14
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.364369 0.077875 1.615330 1XA 0 0.15840 0.15840 C8 H7 15
41 4 1 0 0 0 0 0 0 0 0 0 0 0.201770 1.626300 1.053290 1XA 0 0.16040 0.16040 C8 H8 16
41 5 1 0 0 0 0 0 0 0 0 0 0 0.448602 0.228787 -1.296790 1XA 0 0.15600 0.15600 C8 H9 17
41 5 1 0 0 0 0 0 0 0 0 0 0 1.720290 0.391184 -0.110674 1XA 0 0.15970 0.15970 C8 H10 18
41 6 1 0 0 0 0 0 0 0 0 0 0 1.154630 -1.741640 0.934377 1XA 0 0.14870 0.14870 C8 H11 19
41 6 1 0 0 0 0 0 0 0 0 0 0 1.642070 -1.883330 -0.743771 1XA 0 0.15350 0.15350 C8 H12 20
41 7 1 0 0 0 0 0 0 0 0 0 0 -0.071584 -3.449500 -0.306867 1XA 0 0.15970 0.15970 C8 H13 21
41 7 1 0 0 0 0 0 0 0 0 0 0 -0.719082 -2.274010 -1.424640 1XA 0 0.15600 0.15600 C8 H14 22
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.038280 -3.174980 0.808024 1XA 0 0.16040 0.16040 C8 H15 23
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.240380 -1.799740 1.519420 1XA 0 0.15840 0.15840 C8 H16 24
24 RA14C Cyclooctane, "Twist-boat-chair" (C2)
3 10 1 9 1 8 1 2 1 0 0 0 0 -2.760380 -1.414560 -0.193939 1XA 0 -0.30210 -0.30210 C8 C1 1
3 1 1 12 1 11 1 3 1 0 0 0 0 -2.544190 -0.044748 0.460583 1XA 0 -0.31620 -0.31620 C8 C2 2
3 2 1 14 1 13 1 4 1 0 0 0 0 -1.564220 0.912187 -0.235114 1XA 0 -0.31230 -0.31230 C8 C3 3
3 3 1 16 1 15 1 5 1 0 0 0 0 -0.082552 0.846066 0.186158 1XA 0 -0.31230 -0.31230 C8 C4 4
3 4 1 18 1 17 1 6 1 0 0 0 0 0.801369 -0.214042 -0.488313 1XA 0 -0.31620 -0.31620 C8 C5 5
3 5 1 20 1 19 1 7 1 0 0 0 0 0.887091 -1.584150 0.195038 1XA 0 -0.30210 -0.30210 C8 C6 6
3 6 1 22 1 21 1 8 1 0 0 0 0 -0.448627 -2.231330 0.572667 1XA 0 -0.32140 -0.32140 C8 C7 7
3 1 1 7 1 24 1 23 1 0 0 0 0 -1.492570 -2.193500 -0.556566 1XA 0 -0.32140 -0.32140 C8 C8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 -3.361440 -1.279880 -1.102850 1XA 0 0.15170 0.15170 C8 H1 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -3.372480 -2.020060 0.487797 1XA 0 0.15260 0.15260 C8 H2 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -3.527030 0.440678 0.512276 1XA 0 0.15930 0.15930 C8 H3 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -2.230340 -0.167563 1.504290 1XA 0 0.15510 0.15510 C8 H4 12
41 3 1 0 0 0 0 0 0 0 0 0 0 -1.904270 1.932960 -0.020892 1XA 0 0.15860 0.15860 C8 H5 13
41 3 1 0 0 0 0 0 0 0 0 0 0 -1.636800 0.799457 -1.325990 1XA 0 0.15310 0.15310 C8 H6 14
41 4 1 0 0 0 0 0 0 0 0 0 0 0.352733 1.825190 -0.049110 1XA 0 0.15860 0.15860 C8 H7 15
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.019921 0.749880 1.279240 1XA 0 0.15310 0.15310 C8 H8 16
41 5 1 0 0 0 0 0 0 0 0 0 0 0.476228 -0.328366 -1.529530 1XA 0 0.15510 0.15510 C8 H9 17
41 5 1 0 0 0 0 0 0 0 0 0 0 1.825830 0.174614 -0.549199 1XA 0 0.15930 0.15930 C8 H10 18
41 6 1 0 0 0 0 0 0 0 0 0 0 1.499130 -1.488140 1.101520 1XA 0 0.15170 0.15170 C8 H11 19
41 6 1 0 0 0 0 0 0 0 0 0 0 1.438210 -2.259250 -0.473224 1XA 0 0.15260 0.15260 C8 H12 20
41 7 1 0 0 0 0 0 0 0 0 0 0 -0.845442 -1.730550 1.461480 1XA 0 0.15960 0.15960 C8 H13 21
41 7 1 0 0 0 0 0 0 0 0 0 0 -0.256731 -3.265120 0.882965 1XA 0 0.16190 0.16190 C8 H14 22
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.782130 -3.210660 -0.845288 1XA 0 0.16190 0.16190 C8 H15 23
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.050860 -1.751450 -1.455290 1XA 0 0.15960 0.15960 C8 H16 24
24 RA14D Cyclooctane (S4)
3 10 1 9 1 8 1 2 1 0 0 0 0 -2.339350 -1.270120 -0.742585 1XA 0 -0.32030 -0.32030 C8 C1 1
3 1 1 12 1 11 1 3 1 0 0 0 0 -2.516360 0.159367 -0.198416 1XA 0 -0.30360 -0.30360 C8 C2 2
3 2 1 14 1 13 1 4 1 0 0 0 0 -1.453230 0.696634 0.766734 1XA 0 -0.32030 -0.32030 C8 C3 3
3 3 1 16 1 15 1 5 1 0 0 0 0 -0.026170 0.882162 0.219024 1XA 0 -0.30360 -0.30360 C8 C4 4
3 4 1 18 1 17 1 6 1 0 0 0 0 0.506656 -0.165629 -0.765182 1XA 0 -0.32030 -0.32030 C8 C5 5
3 5 1 20 1 19 1 7 1 0 0 0 0 0.694494 -1.601160 -0.240897 1XA 0 -0.30360 -0.30360 C8 C6 6
3 6 1 22 1 21 1 8 1 0 0 0 0 -0.348931 -2.149410 0.739466 1XA 0 -0.32030 -0.32030 C8 C7 7
3 1 1 7 1 24 1 23 1 0 0 0 0 -1.786810 -2.328910 0.218723 1XA 0 -0.30360 -0.30360 C8 C8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 -3.325750 -1.616420 -1.078950 1XA 0 0.15820 0.15820 C8 H1 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.720720 -1.265750 -1.642990 1XA 0 0.15850 0.15850 C8 H2 10
41 2 1 0 0 0 0 0 0 0 0 0 0 -2.619980 0.846613 -1.049340 1XA 0 0.15250 0.15250 C8 H3 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -3.474640 0.202238 0.335855 1XA 0 0.15470 0.15470 C8 H4 12
41 3 1 0 0 0 0 0 0 0 0 0 0 -1.797910 1.677620 1.120170 1XA 0 0.15820 0.15820 C8 H5 13
41 3 1 0 0 0 0 0 0 0 0 0 0 -1.444880 0.063872 1.657240 1XA 0 0.15850 0.15850 C8 H6 14
41 4 1 0 0 0 0 0 0 0 0 0 0 0.014408 1.848750 -0.300243 1XA 0 0.15470 0.15470 C8 H7 15
41 4 1 0 0 0 0 0 0 0 0 0 0 0.664894 0.972309 1.068380 1XA 0 0.15250 0.15250 C8 H8 16
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.130090 -0.159901 -1.652860 1XA 0 0.15850 0.15850 C8 H9 17
41 5 1 0 0 0 0 0 0 0 0 0 0 1.486080 0.184564 -1.117530 1XA 0 0.15820 0.15820 C8 H10 18
41 6 1 0 0 0 0 0 0 0 0 0 0 0.780763 -2.278730 -1.101450 1XA 0 0.15250 0.15250 C8 H11 19
41 6 1 0 0 0 0 0 0 0 0 0 0 1.663400 -1.649950 0.273327 1XA 0 0.15470 0.15470 C8 H12 20
41 7 1 0 0 0 0 0 0 0 0 0 0 0.002736 -3.134280 1.074750 1XA 0 0.15820 0.15820 C8 H13 21
41 7 1 0 0 0 0 0 0 0 0 0 0 -0.339161 -1.526740 1.637040 1XA 0 0.15850 0.15850 C8 H14 22
41 8 1 0 0 0 0 0 0 0 0 0 0 -1.838010 -3.289570 -0.310504 1XA 0 0.15470 0.15470 C8 H15 23
41 8 1 0 0 0 0 0 0 0 0 0 0 -2.460530 -2.428720 1.080840 1XA 0 0.15250 0.15250 C8 H16 24
15 RA15A METHYLCYCLOBUTANE - EQUATORIAL
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.32040 -0.32040 RA15 C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.544720 1XA 0 -0.14680 -0.14680 RA15 C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.318690 0.000000 2.289310 1XA 0 -0.47140 -0.47140 RA15 C3 3
3 2 1 5 1 12 1 13 1 0 0 0 0 -0.836791 -1.296870 1.481150 1XA 0 -0.32050 -0.32050 RA15 C4 4
3 1 1 4 1 14 1 15 1 0 0 0 0 -1.254350 -0.896272 0.051198 1XA 0 -0.32740 -0.32740 RA15 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.863813 -0.555885 -0.381581 1XA 0 0.15710 0.15710 RA15 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.059850 0.959754 -0.521964 1XA 0 0.16070 0.16070 RA15 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.637968 0.818706 1.901150 1XA 0 0.16030 0.16030 RA15 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.859880 0.939784 2.138830 1XA 0 0.15770 0.15770 RA15 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.167510 -0.133757 3.365410 1XA 0 0.15770 0.15770 RA15 H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.955760 -0.816551 1.934240 1XA 0 0.15150 0.15150 RA15 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.616400 -1.452350 2.232940 1XA 0 0.16070 0.16070 RA15 H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.180481 -2.174260 1.466770 1XA 0 0.15710 0.15710 RA15 H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.359910 -1.684870 -0.698907 1XA 0 0.16190 0.16190 RA15 H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.168720 -0.295714 0.060477 1XA 0 0.16170 0.16170 RA15 H15 15
15 RA15B METHYLCYCLOBUTANE - AXIAL
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.32210 -0.32210 RA15 C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.547920 1XA 0 -0.15860 -0.15860 RA15 C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.395740 0.000000 2.149190 1XA 0 -0.47330 -0.47330 RA15 C3 3
3 2 1 5 1 12 1 13 1 0 0 0 0 -0.642734 1.407280 1.491460 1XA 0 -0.32210 -0.32210 RA15 C4 4
3 1 1 4 1 14 1 15 1 0 0 0 0 -0.145821 1.537120 0.035328 1XA 0 -0.32870 -0.32870 RA15 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.898484 -0.477623 -0.402818 1XA 0 0.16350 0.16350 RA15 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.875958 -0.423590 -0.502244 1XA 0 0.15910 0.15910 RA15 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.606118 -0.779863 2.022500 1XA 0 0.16020 0.16020 RA15 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.358440 0.193712 3.225910 1XA 0 0.15860 0.15860 RA15 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.888870 -0.964942 1.994240 1XA 0 0.15860 0.15860 RA15 H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 2.021350 0.772965 1.691480 1XA 0 0.15510 0.15510 RA15 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.297870 2.146700 2.221800 1XA 0 0.15910 0.15910 RA15 H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.734850 1.353510 1.537870 1XA 0 0.16350 0.16350 RA15 H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.817168 2.001590 -0.692022 1XA 0 0.16280 0.16280 RA15 H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 0.823001 2.040360 -0.021786 1XA 0 0.16410 0.16410 RA15 H15 15
15 RA15J METHYLCYCLOBUTANE - RING PLANAR
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.33220 -0.33220 RA15 C1 1
3 1 1 3 1 4 1 8 1 0 0 0 0 0.000000 0.000000 1.550580 1XA 0 -0.14750 -0.14750 RA15 C2 2
3 2 1 9 1 10 1 11 1 0 0 0 0 1.368130 0.000000 2.206060 1XA 0 -0.47010 -0.47010 RA15 C3 3
3 2 1 5 1 12 1 13 1 0 0 0 0 -0.739640 -1.362770 1.543750 1XA 0 -0.33220 -0.33220 RA15 C4 4
3 1 1 4 1 14 1 15 1 0 0 0 0 -0.738139 -1.360000 -0.003658 1XA 0 -0.32910 -0.32910 RA15 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 1.001430 -0.023323 -0.442037 1XA 0 0.16220 0.16220 RA15 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.551097 0.824413 -0.461085 1XA 0 0.16460 0.16460 RA15 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.608398 0.807865 1.972250 1XA 0 0.16330 0.16330 RA15 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.889200 0.947811 2.036310 1XA 0 0.15710 0.15710 RA15 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.290010 -0.156519 3.286830 1XA 0 0.15710 0.15710 RA15 H10 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.988330 -0.803118 1.794010 1XA 0 0.15070 0.15070 RA15 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.731890 -1.351180 2.003390 1XA 0 0.16460 0.16460 RA15 H12 12
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.168098 -2.178170 1.999000 1XA 0 0.16220 0.16220 RA15 H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.182851 -2.181850 -0.463107 1XA 0 0.16460 0.16460 RA15 H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.732440 -1.333880 -0.456993 1XA 0 0.16490 0.16490 RA15 H15 15
27 RA16A Cyclononane, [144] (C2)
3 2 1 9 1 10 1 11 1 0 0 0 0 -0.369541 -2.470320 -0.279025 1XA 0 -0.30590 -0.30590 C9_D C1 1
3 1 1 3 1 12 1 13 1 0 0 0 0 -1.522490 -1.528940 -0.657610 1XA 0 -0.31740 -0.31740 C9_D C2 2
3 2 1 4 1 14 1 15 1 0 0 0 0 -2.024110 -0.560735 0.441917 1XA 0 -0.31740 -0.31740 C9_D C3 3
3 3 1 5 1 16 1 17 1 0 0 0 0 -1.930960 0.941791 0.137685 1XA 0 -0.30590 -0.30590 C9_D C4 4
3 4 1 6 1 18 1 19 1 0 0 0 0 -0.574566 1.609650 0.388564 1XA 0 -0.31570 -0.31570 C9_D C5 5
3 5 1 7 1 20 1 21 1 0 0 0 0 0.564421 1.230510 -0.580595 1XA 0 -0.31670 -0.31670 C9_D C6 6
3 6 1 8 1 22 1 23 1 0 0 0 0 1.745870 0.539928 0.102125 1XA 0 -0.31150 -0.31150 C9_D C7 7
3 7 1 9 1 24 1 25 1 0 0 0 0 1.416660 -0.830948 0.694714 1XA 0 -0.31670 -0.31670 C9_D C8 8
3 1 1 8 1 26 1 27 1 0 0 0 0 1.046260 -1.889800 -0.364499 1XA 0 -0.31570 -0.31570 C9_D C9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.541978 -2.868460 0.730285 1XA 0 0.15130 0.15130 C9_D H1 10
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.408837 -3.335560 -0.953722 1XA 0 0.15310 0.15310 C9_D H2 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -2.367170 -2.158820 -0.961011 1XA 0 0.16100 0.16100 C9_D H3 12
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.244670 -0.970744 -1.559490 1XA 0 0.15700 0.15700 C9_D H4 13
41 3 1 0 0 0 0 0 0 0 0 0 0 -3.080090 -0.786765 0.631911 1XA 0 0.16100 0.16100 C9_D H5 14
41 3 1 0 0 0 0 0 0 0 0 0 0 -1.513800 -0.764024 1.390820 1XA 0 0.15700 0.15700 C9_D H6 15
41 4 1 0 0 0 0 0 0 0 0 0 0 -2.241820 1.122300 -0.900459 1XA 0 0.15130 0.15130 C9_D H7 16
41 4 1 0 0 0 0 0 0 0 0 0 0 -2.669530 1.456740 0.765973 1XA 0 0.15310 0.15310 C9_D H8 17
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.270334 1.394930 1.421800 1XA 0 0.15530 0.15530 C9_D H9 18
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.727479 2.694980 0.349678 1XA 0 0.15950 0.15950 C9_D H10 19
41 6 1 0 0 0 0 0 0 0 0 0 0 0.182998 0.593905 -1.385070 1XA 0 0.16100 0.16100 C9_D H11 20
41 6 1 0 0 0 0 0 0 0 0 0 0 0.936407 2.135220 -1.075970 1XA 0 0.16090 0.16090 C9_D H12 21
41 7 1 0 0 0 0 0 0 0 0 0 0 2.565810 0.421546 -0.618935 1XA 0 0.15230 0.15230 C9_D H13 22
41 7 1 0 0 0 0 0 0 0 0 0 0 2.125600 1.198550 0.894763 1XA 0 0.15230 0.15230 C9_D H14 23
41 8 1 0 0 0 0 0 0 0 0 0 0 0.610867 -0.728974 1.428350 1XA 0 0.16100 0.16100 C9_D H15 24
41 8 1 0 0 0 0 0 0 0 0 0 0 2.287830 -1.175830 1.264260 1XA 0 0.16090 0.16090 C9_D H16 25
41 9 1 0 0 0 0 0 0 0 0 0 0 1.188310 -1.474120 -1.371110 1XA 0 0.15530 0.15530 C9_D H17 26
41 9 1 0 0 0 0 0 0 0 0 0 0 1.752100 -2.726140 -0.292616 1XA 0 0.15950 0.15950 C9_D H18 27
27 RA16B Cyclononane, [333] (D3)
3 2 1 9 1 10 1 11 1 0 0 0 0 -0.403747 -2.501120 -0.092337 1XA 0 -0.30630 -0.30630 C9_D C1 1
3 1 1 3 1 12 1 13 1 0 0 0 0 -1.512280 -1.592220 0.456245 1XA 0 -0.31910 -0.31910 C9_D C2 2
3 2 1 4 1 14 1 15 1 0 0 0 0 -2.005880 -0.518436 -0.533214 1XA 0 -0.31910 -0.31910 C9_D C3 3
3 3 1 5 1 16 1 17 1 0 0 0 0 -1.979650 0.914031 0.017458 1XA 0 -0.30630 -0.30630 C9_D C4 4
3 4 1 6 1 18 1 19 1 0 0 0 0 -0.617450 1.403390 0.528166 1XA 0 -0.31910 -0.31910 C9_D C5 5
3 5 1 7 1 20 1 21 1 0 0 0 0 0.519136 1.326370 -0.510063 1XA 0 -0.31910 -0.31910 C9_D C6 6
3 6 1 8 1 22 1 23 1 0 0 0 0 1.767230 0.571663 -0.031983 1XA 0 -0.30630 -0.30630 C9_D C7 7
3 7 1 9 1 24 1 25 1 0 0 0 0 1.530000 -0.868358 0.443357 1XA 0 -0.31910 -0.31910 C9_D C8 8
3 1 1 8 1 26 1 27 1 0 0 0 0 0.854139 -1.781610 -0.598215 1XA 0 -0.31910 -0.31910 C9_D C9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.113946 -3.210830 0.694159 1XA 0 0.15210 0.15210 C9_D H1 10
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.813981 -3.104470 -0.913268 1XA 0 0.15210 0.15210 C9_D H2 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -2.351210 -2.229010 0.761199 1XA 0 0.16180 0.16180 C9_D H3 12
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.164340 -1.117250 1.379180 1XA 0 0.15830 0.15830 C9_D H4 13
41 3 1 0 0 0 0 0 0 0 0 0 0 -1.415930 -0.560669 -1.454430 1XA 0 0.15830 0.15830 C9_D H5 14
41 3 1 0 0 0 0 0 0 0 0 0 0 -3.033880 -0.743017 -0.841605 1XA 0 0.16180 0.16180 C9_D H6 15
41 4 1 0 0 0 0 0 0 0 0 0 0 -2.329140 1.596200 -0.769150 1XA 0 0.15210 0.15210 C9_D H7 16
41 4 1 0 0 0 0 0 0 0 0 0 0 -2.707410 0.992326 0.836290 1XA 0 0.15210 0.15210 C9_D H8 17
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.737012 2.438070 0.870898 1XA 0 0.16180 0.16180 C9_D H9 18
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.343861 0.836008 1.423540 1XA 0 0.15830 0.15830 C9_D H10 19
41 6 1 0 0 0 0 0 0 0 0 0 0 0.151236 0.865501 -1.432400 1XA 0 0.15830 0.15830 C9_D H11 20
41 6 1 0 0 0 0 0 0 0 0 0 0 0.826429 2.338470 -0.799114 1XA 0 0.16180 0.16180 C9_D H12 21
41 7 1 0 0 0 0 0 0 0 0 0 0 2.500990 0.558811 -0.849099 1XA 0 0.15210 0.15210 C9_D H13 22
41 7 1 0 0 0 0 0 0 0 0 0 0 2.231150 1.137110 0.787344 1XA 0 0.15210 0.15210 C9_D H14 23
41 8 1 0 0 0 0 0 0 0 0 0 0 2.498560 -1.291800 0.734754 1XA 0 0.16180 0.16180 C9_D H15 24
41 8 1 0 0 0 0 0 0 0 0 0 0 0.937806 -0.850466 1.363930 1XA 0 0.15830 0.15830 C9_D H16 25
41 9 1 0 0 0 0 0 0 0 0 0 0 0.602742 -1.203990 -1.493550 1XA 0 0.15830 0.15830 C9_D H17 26
41 9 1 0 0 0 0 0 0 0 0 0 0 1.564780 -2.543570 -0.939858 1XA 0 0.16180 0.16180 C9_D H18 27
27 RA16C Cyclononane, [225] (C2)
3 2 1 9 1 10 1 11 1 0 0 0 0 -0.456843 -2.091330 0.679544 1XA 0 -0.31380 -0.31380 C9_D C1 1
3 1 1 3 1 12 1 13 1 0 0 0 0 -1.764520 -1.716890 -0.031670 1XA 0 -0.30370 -0.30370 C9_D C2 2
3 2 1 4 1 14 1 15 1 0 0 0 0 -1.840250 -0.386696 -0.784214 1XA 0 -0.31410 -0.31410 C9_D C3 3
3 3 1 5 1 16 1 17 1 0 0 0 0 -1.823520 0.887448 0.065269 1XA 0 -0.30230 -0.30230 C9_D C4 4
3 4 1 6 1 18 1 19 1 0 0 0 0 -0.551745 1.227320 0.847847 1XA 0 -0.31410 -0.31410 C9_D C5 5
3 5 1 7 1 20 1 21 1 0 0 0 0 0.690228 1.576590 0.025056 1XA 0 -0.30370 -0.30370 C9_D C6 6
3 6 1 8 1 22 1 23 1 0 0 0 0 1.371640 0.470310 -0.792176 1XA 0 -0.31380 -0.31380 C9_D C7 7
3 7 1 9 1 24 1 25 1 0 0 0 0 1.744720 -0.812749 -0.025751 1XA 0 -0.31500 -0.31500 C9_D C8 8
3 1 1 8 1 26 1 27 1 0 0 0 0 0.823725 -2.039270 -0.175015 1XA 0 -0.31500 -0.31500 C9_D C9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.588928 -3.120950 1.036040 1XA 0 0.15870 0.15870 C9_D H1 10
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.317903 -1.494590 1.585520 1XA 0 0.15860 0.15860 C9_D H2 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.979820 -2.513850 -0.756586 1XA 0 0.15250 0.15250 C9_D H3 12
41 2 1 0 0 0 0 0 0 0 0 0 0 -2.581750 -1.751990 0.702390 1XA 0 0.15090 0.15090 C9_D H4 13
41 3 1 0 0 0 0 0 0 0 0 0 0 -2.787900 -0.388112 -1.339700 1XA 0 0.15630 0.15630 C9_D H5 14
41 3 1 0 0 0 0 0 0 0 0 0 0 -1.059640 -0.350334 -1.547390 1XA 0 0.15670 0.15670 C9_D H6 15
41 4 1 0 0 0 0 0 0 0 0 0 0 -2.657620 0.827329 0.778595 1XA 0 0.15140 0.15140 C9_D H7 16
41 4 1 0 0 0 0 0 0 0 0 0 0 -2.052200 1.738720 -0.591401 1XA 0 0.15140 0.15140 C9_D H8 17
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.312157 0.431516 1.556640 1XA 0 0.15670 0.15670 C9_D H9 18
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.781982 2.105580 1.466120 1XA 0 0.15630 0.15630 C9_D H10 19
41 6 1 0 0 0 0 0 0 0 0 0 0 0.441010 2.405570 -0.652165 1XA 0 0.15090 0.15090 C9_D H11 20
41 6 1 0 0 0 0 0 0 0 0 0 0 1.440680 1.975190 0.721440 1XA 0 0.15250 0.15250 C9_D H12 21
41 7 1 0 0 0 0 0 0 0 0 0 0 2.294190 0.911488 -1.190810 1XA 0 0.15870 0.15870 C9_D H13 22
41 7 1 0 0 0 0 0 0 0 0 0 0 0.778531 0.211662 -1.673940 1XA 0 0.15860 0.15860 C9_D H14 23
41 8 1 0 0 0 0 0 0 0 0 0 0 1.871600 -0.586874 1.042270 1XA 0 0.15430 0.15430 C9_D H15 24
41 8 1 0 0 0 0 0 0 0 0 0 0 2.735130 -1.127700 -0.376743 1XA 0 0.15840 0.15840 C9_D H16 25
41 9 1 0 0 0 0 0 0 0 0 0 0 1.430710 -2.913440 0.090840 1XA 0 0.15840 0.15840 C9_D H17 26
41 9 1 0 0 0 0 0 0 0 0 0 0 0.570720 -2.171250 -1.236320 1XA 0 0.15430 0.15430 C9_D H18 27
27 RA16D Cyclononane, [234] (C1)
3 2 1 9 1 10 1 11 1 0 0 0 0 -0.485499 -2.414450 -0.176879 1XA 0 -0.32060 -0.32060 C9_D C1 1
3 1 1 3 1 12 1 13 1 0 0 0 0 -1.736350 -1.907180 0.566555 1XA 0 -0.30090 -0.30090 C9_D C2 2
3 2 1 4 1 14 1 15 1 0 0 0 0 -1.832920 -0.390743 0.772791 1XA 0 -0.32260 -0.32260 C9_D C3 3
3 3 1 5 1 16 1 17 1 0 0 0 0 -1.598690 0.453588 -0.491686 1XA 0 -0.31740 -0.31740 C9_D C4 4
3 4 1 6 1 18 1 19 1 0 0 0 0 -0.688202 1.674610 -0.275149 1XA 0 -0.30550 -0.30550 C9_D C5 5
3 5 1 7 1 20 1 21 1 0 0 0 0 0.674475 1.432190 0.388266 1XA 0 -0.31640 -0.31640 C9_D C6 6
3 6 1 8 1 22 1 23 1 0 0 0 0 1.734990 0.660027 -0.405068 1XA 0 -0.29990 -0.29990 C9_D C7 7
3 7 1 9 1 24 1 25 1 0 0 0 0 1.378430 -0.752890 -0.884376 1XA 0 -0.31890 -0.31890 C9_D C8 8
3 1 1 8 1 26 1 27 1 0 0 0 0 0.851001 -1.732130 0.192965 1XA 0 -0.32530 -0.32530 C9_D C9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.416407 -3.493080 0.008553 1XA 0 0.16030 0.16030 C9_D H1 10
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.640256 -2.319860 -1.257850 1XA 0 0.15630 0.15630 C9_D H2 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -2.621830 -2.263220 0.023693 1XA 0 0.15240 0.15240 C9_D H3 12
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.778350 -2.382380 1.555290 1XA 0 0.15210 0.15210 C9_D H4 13
41 3 1 0 0 0 0 0 0 0 0 0 0 -1.117040 -0.106207 1.548120 1XA 0 0.15780 0.15780 C9_D H5 14
41 3 1 0 0 0 0 0 0 0 0 0 0 -2.817920 -0.161546 1.197290 1XA 0 0.16090 0.16090 C9_D H6 15
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.189790 -0.171411 -1.286520 1XA 0 0.16170 0.16170 C9_D H7 16
41 4 1 0 0 0 0 0 0 0 0 0 0 -2.559950 0.815386 -0.877108 1XA 0 0.16050 0.16050 C9_D H8 17
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.530329 2.174320 -1.240820 1XA 0 0.15200 0.15200 C9_D H9 18
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.231150 2.395080 0.351643 1XA 0 0.15330 0.15330 C9_D H10 19
41 6 1 0 0 0 0 0 0 0 0 0 0 1.102840 2.416830 0.617816 1XA 0 0.15810 0.15810 C9_D H11 20
41 6 1 0 0 0 0 0 0 0 0 0 0 0.531284 0.955577 1.363500 1XA 0 0.15460 0.15460 C9_D H12 21
41 7 1 0 0 0 0 0 0 0 0 0 0 2.634690 0.602663 0.222600 1XA 0 0.15210 0.15210 C9_D H13 22
41 7 1 0 0 0 0 0 0 0 0 0 0 2.019840 1.253930 -1.284340 1XA 0 0.15090 0.15090 C9_D H14 23
41 8 1 0 0 0 0 0 0 0 0 0 0 0.655325 -0.677553 -1.700640 1XA 0 0.15770 0.15770 C9_D H15 24
41 8 1 0 0 0 0 0 0 0 0 0 0 2.279280 -1.177510 -1.344740 1XA 0 0.16030 0.16030 C9_D H16 25
41 9 1 0 0 0 0 0 0 0 0 0 0 0.749305 -1.219330 1.155330 1XA 0 0.16200 0.16200 C9_D H17 26
41 9 1 0 0 0 0 0 0 0 0 0 0 1.608810 -2.505180 0.359854 1XA 0 0.16470 0.16470 C9_D H18 27
27 RA16E Cyclononane, (C1) (A)
3 2 1 9 1 10 1 11 1 0 0 0 0 0.498097 -1.529640 -0.522214 1XA 0 -0.31600 -0.31600 C9_D C1 1
3 1 1 3 1 12 1 13 1 0 0 0 0 -0.514525 -1.444230 0.626702 1XA 0 -0.31850 -0.31850 C9_D C2 2
3 2 1 4 1 14 1 15 1 0 0 0 0 -1.939950 -1.108320 0.204380 1XA 0 -0.30200 -0.30200 C9_D C3 3
3 3 1 5 1 16 1 17 1 0 0 0 0 -2.080350 0.244330 -0.502010 1XA 0 -0.31210 -0.31210 C9_D C4 4
3 4 1 6 1 18 1 19 1 0 0 0 0 -1.393070 1.436640 0.192695 1XA 0 -0.32160 -0.32160 C9_D C5 5
3 5 1 7 1 20 1 21 1 0 0 0 0 0.030129 1.795770 -0.300415 1XA 0 -0.32010 -0.32010 C9_D C6 6
3 6 1 8 1 22 1 23 1 0 0 0 0 1.257370 1.344270 0.534334 1XA 0 -0.32150 -0.32150 C9_D C7 7
3 7 1 9 1 24 1 25 1 0 0 0 0 2.221520 0.360602 -0.155137 1XA 0 -0.30520 -0.30520 C9_D C8 8
3 1 1 8 1 26 1 27 1 0 0 0 0 1.910130 -1.139000 -0.073534 1XA 0 -0.30710 -0.30710 C9_D C9 9
41 1 1 0 0 0 0 0 0 0 0 0 0 0.497541 -2.551490 -0.920789 1XA 0 0.15960 0.15960 C9_D H1 10
41 1 1 0 0 0 0 0 0 0 0 0 0 0.197555 -0.886241 -1.356050 1XA 0 0.15880 0.15880 C9_D H2 11
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.508108 -2.395080 1.175140 1XA 0 0.15850 0.15850 C9_D H3 12
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.188029 -0.692246 1.348960 1XA 0 0.15920 0.15920 C9_D H4 13
41 3 1 0 0 0 0 0 0 0 0 0 0 -2.335710 -1.896900 -0.449686 1XA 0 0.15190 0.15190 C9_D H5 14
41 3 1 0 0 0 0 0 0 0 0 0 0 -2.576150 -1.103890 1.099470 1XA 0 0.15200 0.15200 C9_D H6 15
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.707600 0.174148 -1.531020 1XA 0 0.15440 0.15440 C9_D H7 16
41 4 1 0 0 0 0 0 0 0 0 0 0 -3.152880 0.455970 -0.595183 1XA 0 0.15860 0.15860 C9_D H8 17
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.024170 2.316400 0.021829 1XA 0 0.16080 0.16080 C9_D H9 18
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.389730 1.288790 1.280980 1XA 0 0.15760 0.15760 C9_D H10 19
41 6 1 0 0 0 0 0 0 0 0 0 0 0.142650 1.442780 -1.332810 1XA 0 0.15760 0.15760 C9_D H11 20
41 6 1 0 0 0 0 0 0 0 0 0 0 0.076640 2.888490 -0.369983 1XA 0 0.16130 0.16130 C9_D H12 21
41 7 1 0 0 0 0 0 0 0 0 0 0 1.842140 2.241840 0.767256 1XA 0 0.16180 0.16180 C9_D H13 22
41 7 1 0 0 0 0 0 0 0 0 0 0 0.944256 0.950800 1.507920 1XA 0 0.15960 0.15960 C9_D H14 23
41 8 1 0 0 0 0 0 0 0 0 0 0 2.298880 0.646689 -1.213030 1XA 0 0.15090 0.15090 C9_D H15 24
41 8 1 0 0 0 0 0 0 0 0 0 0 3.224480 0.507695 0.266198 1XA 0 0.15470 0.15470 C9_D H16 25
41 9 1 0 0 0 0 0 0 0 0 0 0 2.064930 -1.488550 0.956392 1XA 0 0.15130 0.15130 C9_D H17 26
41 9 1 0 0 0 0 0 0 0 0 0 0 2.657130 -1.661750 -0.684387 1XA 0 0.15560 0.15560 C9_D H18 27
12 RE03A CIS-1-BUTENE
2 2 2 5 1 6 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.40540 -0.40540 C1BU C1 1
2 1 2 3 1 7 1 0 0 0 0 0 0 0.000000 0.000000 1.337410 1XA 0 -0.12880 -0.12880 C1BU C2 2
3 2 1 4 1 8 1 9 1 0 0 0 0 1.212040 0.000000 2.224890 1XA 0 -0.32720 -0.32720 C1BU C3 3
3 3 1 10 1 11 1 12 1 0 0 0 0 2.548610 0.001243 1.495340 1XA 0 -0.48920 -0.48920 C1BU C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.929287 -0.000062 -0.559602 1XA 0 0.17430 0.17430 C1BU H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.914768 0.000043 -0.582388 1XA 0 0.17520 0.17520 C1BU H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.958986 -0.000039 1.855560 1XA 0 0.17510 0.17510 C1BU H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.157370 -0.872936 2.888700 1XA 0 0.16690 0.16690 C1BU H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.156430 0.871803 2.890090 1XA 0 0.16690 0.16690 C1BU H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.651150 -0.882566 0.860409 1XA 0 0.16430 0.16430 C1BU H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.650520 0.886379 0.862154 1XA 0 0.16430 0.16430 C1BU H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.375880 0.000837 2.209570 1XA 0 0.16360 0.16360 C1BU H12 12
12 RE03B SKEW-1-BUTENE
2 2 2 5 1 6 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.40130 -0.40130 C1BU C1 1
2 1 2 3 1 7 1 0 0 0 0 0 0 0.000000 0.000000 1.337070 1XA 0 -0.11790 -0.11790 C1BU C2 2
3 2 1 4 1 8 1 9 1 0 0 0 0 1.232530 0.000000 2.189500 1XA 0 -0.34040 -0.34040 C1BU C3 3
3 3 1 10 1 11 1 12 1 0 0 0 0 1.332180 -1.260200 3.051100 1XA 0 -0.47750 -0.47750 C1BU C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.921352 -0.015176 -0.572663 1XA 0 0.17390 0.17390 C1BU H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.926983 0.018361 -0.566432 1XA 0 0.16950 0.16950 C1BU H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.952450 -0.021779 1.867790 1XA 0 0.17610 0.17610 C1BU H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.228450 0.882650 2.841340 1XA 0 0.16580 0.16580 C1BU H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.116970 0.085059 1.548300 1XA 0 0.16700 0.16700 C1BU H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 0.461234 -1.355190 3.706080 1XA 0 0.15670 0.15670 C1BU H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.377390 -2.152260 2.421130 1XA 0 0.16630 0.16630 C1BU H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.226020 -1.238880 3.680860 1XA 0 0.16180 0.16180 C1BU H12 12
15 RE04A 1-PENTENE, C-C-C-C ANTI
2 6 1 5 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.40220 -0.40220 RE04 C1 1
2 1 2 7 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.337230 1XA 0 -0.11760 -0.11760 RE04 C2 2
3 2 1 9 1 8 1 4 1 0 0 0 0 1.232210 0.000000 2.188670 1XA 0 -0.34040 -0.34040 RE04 C3 3
3 3 1 12 1 11 1 10 1 0 0 0 0 1.348900 -1.263880 3.044130 1XA 0 -0.30290 -0.30290 RE04 C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.921391 -0.016601 -0.572427 1XA 0 0.17370 0.17370 RE04 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.926824 0.020459 -0.566464 1XA 0 0.16950 0.16950 RE04 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.952744 -0.022758 1.867290 1XA 0 0.17680 0.17680 RE04 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.225850 0.876179 2.851510 1XA 0 0.16310 0.16310 RE04 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.119360 0.093988 1.550200 1XA 0 0.16510 0.16510 RE04 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 0.447612 -1.367180 3.660380 1XA 0 0.15350 0.15350 RE04 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.373180 -2.136910 2.382300 1XA 0 0.16370 0.16370 RE04 H11 11
3 4 1 15 1 14 1 13 1 0 0 0 0 2.584150 -1.251950 3.937460 1XA 0 -0.47840 -0.47840 RE04 C5 12
41 12 1 0 0 0 0 0 0 0 0 0 0 2.651760 -2.163300 4.537960 1XA 0 0.16300 0.16300 RE04 H1 13
41 12 1 0 0 0 0 0 0 0 0 0 0 3.496970 -1.175870 3.339210 1XA 0 0.15690 0.15690 RE04 H2 14
41 12 1 0 0 0 0 0 0 0 0 0 0 2.561800 -0.398956 4.622280 1XA 0 0.15610 0.15610 RE04 H3 15
15 RE04B 1-PENTENE, C-C-C-C GAUCHE
2 6 1 5 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.39970 -0.39970 RE04 C1 1
2 1 2 7 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.337730 1XA 0 -0.12420 -0.12420 RE04 C2 2
3 2 1 9 1 8 1 4 1 0 0 0 0 1.240920 0.000000 2.178740 1XA 0 -0.34480 -0.34480 RE04 C3 3
3 3 1 12 1 11 1 10 1 0 0 0 0 1.457320 -1.315070 2.938020 1XA 0 -0.29850 -0.29850 RE04 C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.921300 -0.015652 -0.572773 1XA 0 0.17350 0.17350 RE04 H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.926824 0.018478 -0.566871 1XA 0 0.16930 0.16930 RE04 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.954483 -0.010921 1.862090 1XA 0 0.18030 0.18030 RE04 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.194970 0.822915 2.904970 1XA 0 0.16190 0.16190 RE04 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.107780 0.193605 1.535730 1XA 0 0.16870 0.16870 RE04 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.535630 -2.131590 2.211150 1XA 0 0.16170 0.16170 RE04 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.420820 -1.264380 3.458900 1XA 0 0.15710 0.15710 RE04 H11 11
3 4 1 15 1 14 1 13 1 0 0 0 0 0.355615 -1.626240 3.945460 1XA 0 -0.48450 -0.48450 RE04 C5 12
41 12 1 0 0 0 0 0 0 0 0 0 0 0.583577 -2.536510 4.506960 1XA 0 0.16330 0.16330 RE04 H1 13
41 12 1 0 0 0 0 0 0 0 0 0 0 0.243501 -0.809037 4.665080 1XA 0 0.15460 0.15460 RE04 H2 14
41 12 1 0 0 0 0 0 0 0 0 0 0 -0.608086 -1.775650 3.452480 1XA 0 0.16130 0.16130 RE04 H3 15
15 RE05A 2-METHYL-1-BUTENE, 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 -0.44210 -0.44210 RE05 C1 1
2 1 2 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.339880 1XA 0 0.11490 0.11490 RE05 C2 2
3 2 1 9 1 8 1 4 1 0 0 0 0 1.284600 0.000000 2.126120 1XA 0 -0.34130 -0.34130 RE05 C3 3
3 3 1 12 1 11 1 10 1 0 0 0 0 1.496220 1.284010 2.931740 1XA 0 -0.48220 -0.48220 RE05 C4 4
3 2 1 15 1 14 1 13 1 0 0 0 0 -1.279010 0.007613 2.130590 1XA 0 -0.51320 -0.51320 RE05 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.925003 -0.008091 -0.568586 1XA 0 0.16780 0.16780 RE05 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.923163 0.005560 -0.571670 1XA 0 0.16730 0.16730 RE05 H2 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.289210 -0.858480 2.810850 1XA 0 0.16100 0.16100 RE05 H3 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.126200 -0.140403 1.439240 1XA 0 0.16900 0.16900 RE05 H4 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.460100 1.263530 3.447910 1XA 0 0.16320 0.16320 RE05 H5 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.481390 2.155160 2.271230 1XA 0 0.16620 0.16620 RE05 H6 11
41 4 1 0 0 0 0 0 0 0 0 0 0 0.718581 1.418040 3.687460 1XA 0 0.15950 0.15950 RE05 H7 12
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.149770 -0.068840 1.474950 1XA 0 0.17340 0.17340 RE05 H8 13
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.304110 -0.831796 2.834610 1XA 0 0.16520 0.16520 RE05 H9 14
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.381010 0.923644 2.721170 1XA 0 0.17140 0.17140 RE05 H10 15
15 RE05B 2-METHYL-1-BUTENE, C=C-C-C CIS
2 7 1 6 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.44690 -0.44690 RE05 C1 1
2 1 2 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.339710 1XA 0 0.10410 0.10410 RE05 C2 2
3 2 1 9 1 8 1 4 1 0 0 0 0 1.254810 0.000000 2.175500 1XA 0 -0.32610 -0.32610 RE05 C3 3
3 3 1 12 1 11 1 10 1 0 0 0 0 2.570730 -0.000726 1.409740 1XA 0 -0.48910 -0.48910 RE05 C4 4
3 2 1 15 1 14 1 13 1 0 0 0 0 -1.282220 -0.000360 2.125360 1XA 0 -0.51030 -0.51030 RE05 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.913275 0.000056 -0.583588 1XA 0 0.17480 0.17480 RE05 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.930351 0.000073 -0.559724 1XA 0 0.16820 0.16820 RE05 H2 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.220770 0.872270 2.843000 1XA 0 0.16410 0.16410 RE05 H3 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.220370 -0.871851 2.843540 1XA 0 0.16400 0.16400 RE05 H4 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.415870 0.000415 2.103150 1XA 0 0.16320 0.16320 RE05 H5 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.657590 -0.886371 0.775293 1XA 0 0.16490 0.16490 RE05 H6 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.657260 0.883171 0.772803 1XA 0 0.16480 0.16480 RE05 H7 12
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.155660 -0.000648 1.468650 1XA 0 0.17260 0.17260 RE05 H8 13
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.341120 -0.880649 2.775340 1XA 0 0.16590 0.16590 RE05 H9 14
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.341600 0.879988 2.775220 1XA 0 0.16590 0.16590 RE05 H10 15
13 RE07A 1,4-PENTADIENE, 1,4-PENTADIENE, C=C-C-C SK+,SK-
2 2 2 6 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.39590 -0.39590 RE07 C1 1
2 1 2 3 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.336760 1XA 0 -0.11890 -0.11890 RE07 C2 2
3 2 1 4 1 9 1 10 1 0 0 0 0 1.239720 0.000000 2.185910 1XA 0 -0.38030 -0.38030 RE07 C3 3
2 3 1 5 2 11 1 0 0 0 0 0 0 1.298850 1.208770 3.076570 1XA 0 -0.11900 -0.11900 RE07 C4 4
2 4 2 12 1 13 1 0 0 0 0 0 0 2.276700 2.119820 3.049040 1XA 0 -0.39580 -0.39580 RE07 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.922793 0.004948 -0.570296 1XA 0 0.17590 0.17590 RE07 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.926198 -0.003986 -0.567548 1XA 0 0.17100 0.17100 RE07 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.950670 0.008731 1.869990 1XA 0 0.17870 0.17870 RE07 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.128250 -0.032354 1.544790 1XA 0 0.17950 0.17950 RE07 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.255600 -0.908105 2.805530 1XA 0 0.17900 0.17900 RE07 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 0.473660 1.333170 3.777800 1XA 0 0.17870 0.17870 RE07 H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 2.273090 2.980510 3.709330 1XA 0 0.17590 0.17590 RE07 H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 3.113580 2.033470 2.361900 1XA 0 0.17100 0.17100 RE07 H13 13
13 RE07B 1,4-PENTADIENE, C=C-C-C SK-,SK-
2 7 1 6 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.39960 -0.39960 RE07 C1 1
2 1 2 8 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.337070 1XA 0 -0.12120 -0.12120 RE07 C2 2
3 2 1 10 1 9 1 4 1 0 0 0 0 1.238970 0.000000 2.187520 1XA 0 -0.38660 -0.38660 RE07 C3 3
2 3 1 11 1 5 2 0 0 0 0 0 0 1.331870 -1.257000 3.005820 1XA 0 -0.12120 -0.12120 RE07 C4 4
2 4 2 13 1 12 1 0 0 0 0 0 0 1.298340 -1.294140 4.341960 1XA 0 -0.39960 -0.39960 RE07 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.922294 -0.015629 -0.570979 1XA 0 0.17690 0.17690 RE07 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.926296 0.019024 -0.567368 1XA 0 0.17110 0.17110 RE07 H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.947175 -0.025140 1.875060 1XA 0 0.18690 0.18690 RE07 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.235690 0.867356 2.860070 1XA 0 0.17910 0.17910 RE07 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 2.119760 0.095084 1.539610 1XA 0 0.17910 0.17910 RE07 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.407780 -2.187190 2.443520 1XA 0 0.18690 0.18690 RE07 H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 1.353270 -2.229510 4.888720 1XA 0 0.17690 0.17690 RE07 H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 1.217820 -0.386089 4.932940 1XA 0 0.17110 0.17110 RE07 H13 13
12 RE08A TRANS-2-BUTENE
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.50750 -0.50750 T2BU C1 1
2 1 1 3 2 8 1 0 0 0 0 0 0 0.000000 0.000000 1.497610 1XA 0 -0.16260 -0.16260 T2BU C2 2
2 2 2 4 1 9 1 0 0 0 0 0 0 1.100550 0.000000 2.259290 1XA 0 -0.16260 -0.16260 T2BU C3 3
3 3 1 10 1 11 1 12 1 0 0 0 0 1.100560 -0.000062 3.756910 1XA 0 -0.50750 -0.50750 T2BU C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.516447 0.880277 -0.397071 1XA 0 0.16660 0.16660 T2BU H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 1.020780 0.000014 -0.391378 1XA 0 0.16810 0.16810 T2BU H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.516386 -0.880310 -0.397084 1XA 0 0.16660 0.16660 T2BU H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.975287 0.000272 1.985750 1XA 0 0.16880 0.16880 T2BU H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.075830 -0.000268 1.771150 1XA 0 0.16880 0.16880 T2BU H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.616450 0.880525 4.154030 1XA 0 0.16660 0.16660 T2BU H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 0.079788 -0.000650 4.148300 1XA 0 0.16810 0.16810 T2BU H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 1.617510 -0.880062 4.153930 1XA 0 0.16660 0.16660 T2BU H12 12
12 RE08B CIS-2-BUTENE
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.51300 -0.51300 T2BU C1 1
2 1 1 3 2 8 1 0 0 0 0 0 0 0.000000 0.000000 1.498740 1XA 0 -0.16610 -0.16610 T2BU C2 2
2 2 2 4 1 9 1 0 0 0 0 0 0 1.062110 0.000000 2.318400 1XA 0 -0.16610 -0.16610 T2BU C3 3
3 3 1 10 1 11 1 12 1 0 0 0 0 2.511910 -0.000115 1.938510 1XA 0 -0.51300 -0.51300 T2BU C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.526213 0.879281 -0.386357 1XA 0 0.16900 0.16900 T2BU H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 1.006730 0.001059 -0.420070 1XA 0 0.16980 0.16980 T2BU H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.524343 -0.880403 -0.386363 1XA 0 0.16900 0.16900 T2BU H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.986514 -0.000120 1.960780 1XA 0 0.17120 0.17120 T2BU H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 0.865215 -0.000166 3.389820 1XA 0 0.17120 0.17120 T2BU H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.018190 -0.881296 2.346590 1XA 0 0.16900 0.16900 T2BU H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.663080 0.002354 0.858182 1XA 0 0.16980 0.16980 T2BU H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 3.019400 0.878384 2.350810 1XA 0 0.16900 0.16900 T2BU H12 12
15 RE10A TRANS-2-PENTENE
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.50770 -0.50770 RE10 C1 1
2 1 1 3 2 9 1 0 0 0 0 0 0 0.000000 0.000000 1.497540 1XA 0 -0.16580 -0.16580 RE10 C2 2
2 2 2 4 1 10 1 0 0 0 0 0 0 1.099970 0.000000 2.261140 1XA 0 -0.15980 -0.15980 RE10 C3 3
3 3 1 5 1 11 1 12 1 0 0 0 0 1.101370 0.023272 3.759070 1XA 0 -0.33740 -0.33740 RE10 C4 4
3 4 1 13 1 14 1 15 1 0 0 0 0 1.751110 1.292620 4.312920 1XA 0 -0.47480 -0.47480 RE10 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.519625 0.878685 -0.396766 1XA 0 0.16650 0.16650 RE10 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 1.020840 0.003431 -0.391283 1XA 0 0.16830 0.16830 RE10 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.513759 -0.881940 -0.397130 1XA 0 0.16670 0.16670 RE10 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.975506 -0.002820 1.985680 1XA 0 0.16940 0.16940 RE10 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 2.078260 0.006149 1.775940 1XA 0 0.16850 0.16850 RE10 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 1.640420 -0.852705 4.142120 1XA 0 0.16270 0.16270 RE10 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 0.071368 -0.057469 4.124830 1XA 0 0.16470 0.16470 RE10 H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 2.783560 1.386420 3.963790 1XA 0 0.15550 0.15550 RE10 H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 1.203300 2.178420 3.981190 1XA 0 0.16360 0.16360 RE10 H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 1.764930 1.286530 5.406630 1XA 0 0.15940 0.15940 RE10 H15 15
15 RE10B CIS-2-PENTENE
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.51320 -0.51320 RE10 C1 1
2 1 1 3 2 9 1 0 0 0 0 0 0 0.000000 0.000000 1.499190 1XA 0 -0.16830 -0.16830 RE10 C2 2
2 2 2 4 1 10 1 0 0 0 0 0 0 1.063070 0.000000 2.318260 1XA 0 -0.16500 -0.16500 RE10 C3 3
3 3 1 5 1 11 1 12 1 0 0 0 0 2.514140 -0.026096 1.941020 1XA 0 -0.34260 -0.34260 RE10 C4 4
3 4 1 13 1 14 1 15 1 0 0 0 0 3.190690 -1.321350 2.396310 1XA 0 -0.47350 -0.47350 RE10 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.505483 0.891181 -0.387091 1XA 0 0.16940 0.16940 RE10 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 1.006610 -0.023757 -0.419629 1XA 0 0.17070 0.17070 RE10 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.545657 -0.868004 -0.384874 1XA 0 0.16860 0.16860 RE10 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.987225 0.003009 1.960210 1XA 0 0.17140 0.17140 RE10 H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 0.868951 -0.006517 3.391540 1XA 0 0.17090 0.17090 RE10 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 3.021430 0.827140 2.408660 1XA 0 0.16500 0.16500 RE10 H11 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.640120 0.093898 0.861717 1XA 0 0.16690 0.16690 RE10 H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 3.090970 -1.453850 3.477550 1XA 0 0.15670 0.15670 RE10 H13 13
41 5 1 0 0 0 0 0 0 0 0 0 0 2.730640 -2.185210 1.909550 1XA 0 0.16380 0.16380 RE10 H14 14
41 5 1 0 0 0 0 0 0 0 0 0 0 4.257390 -1.317850 2.154010 1XA 0 0.15930 0.15930 RE10 H15 15
9 SR02A ETHANETHIOL,C-C-S-H GAUCHE
49 2 1 9 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.05770 -0.05770 SR02 S1 1
3 1 1 3 1 4 1 5 1 0 0 0 0 0.000000 0.000000 1.819180 1XA 0 -0.46170 -0.46170 SR02 C2 2
3 2 1 6 1 7 1 8 1 0 0 0 0 1.391300 0.000000 2.432520 1XA 0 -0.47240 -0.47240 SR02 C3 3
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.539534 0.909029 2.097200 1XA 0 0.19720 0.19720 SR02 H4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.588359 -0.845848 2.182610 1XA 0 0.19600 0.19600 SR02 H5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.325650 0.045020 3.523900 1XA 0 0.16810 0.16810 SR02 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.969210 0.857392 2.081990 1XA 0 0.18210 0.18210 SR02 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.937620 -0.908641 2.165480 1XA 0 0.16310 0.16310 SR02 H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.656026 -1.161270 -0.146958 1XA 0 0.08530 0.08530 SR02 H9 9
9 SR02B ETHANETHIOL, C-C-S-H ANTI
49 2 1 9 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.06110 -0.06110 SR02 S1 1
3 1 1 3 1 4 1 5 1 0 0 0 0 0.000000 0.000000 1.822240 1XA 0 -0.44810 -0.44810 SR02 C2 2
3 2 1 6 1 7 1 8 1 0 0 0 0 1.439310 0.000000 2.315980 1XA 0 -0.49650 -0.49650 SR02 C3 3
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.523630 0.885894 2.187870 1XA 0 0.19260 0.19260 SR02 H4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.523630 -0.885895 2.187870 1XA 0 0.19260 0.19260 SR02 H5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.460390 -0.000002 3.408720 1XA 0 0.17390 0.17390 SR02 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.973610 0.885545 1.963940 1XA 0 0.18040 0.18040 SR02 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.973610 -0.885543 1.963940 1XA 0 0.18040 0.18040 SR02 H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.331170 0.000000 -0.164390 1XA 0 0.08570 0.08570 SR02 H9 9
13 SR04A ETHYLMETHYLDISULFIDE, C-C-S-S-GAUCHE
3 2 1 6 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.63450 -0.63450 SR04 C1 1
49 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.812100 1XA 0 0.02740 0.02740 SR04 S2 2
49 2 1 4 1 0 0 0 0 0 0 0 0 2.011380 0.000000 2.232990 1XA 0 0.02910 0.02910 SR04 S3 3
3 3 1 5 1 9 1 10 1 0 0 0 0 2.421240 1.773640 2.200700 1XA 0 -0.47330 -0.47330 SR04 C4 4
3 4 1 11 1 12 1 13 1 0 0 0 0 1.804250 2.569080 3.337950 1XA 0 -0.47920 -0.47920 SR04 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.525576 -0.873355 -0.386840 1XA 0 0.20880 0.20880 SR04 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.045970 -0.040154 -0.314625 1XA 0 0.20010 0.20010 SR04 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.452370 0.909416 -0.398461 1XA 0 0.19250 0.19250 SR04 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.515100 1.795800 2.256170 1XA 0 0.20020 0.20020 SR04 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.137880 2.186340 1.228190 1XA 0 0.19300 0.19300 SR04 H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 2.130710 2.178470 4.304160 1XA 0 0.17770 0.17770 SR04 H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 2.101170 3.620000 3.268580 1XA 0 0.16640 0.16640 SR04 H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 0.714056 2.519320 3.296820 1XA 0 0.19180 0.19180 SR04 H13 13
13 SR04B ETHYLMETHYLDISULFIDE, C-C-S-S ANTI
3 8 1 7 1 6 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.63470 -0.63470 SR04 C1 1
49 1 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.812220 1XA 0 0.02810 0.02810 SR04 S2 2
49 2 1 4 1 0 0 0 0 0 0 0 0 2.007960 0.000000 2.242570 1XA 0 0.02780 0.02780 SR04 S3 3
3 3 1 10 1 9 1 5 1 0 0 0 0 2.415920 1.773710 2.187520 1XA 0 -0.45730 -0.45730 SR04 C4 4
3 4 1 13 1 12 1 11 1 0 0 0 0 3.888250 1.951620 2.531490 1XA 0 -0.50110 -0.50110 SR04 C5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.525727 -0.873588 -0.385793 1XA 0 0.20820 0.20820 SR04 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.045960 -0.042166 -0.313887 1XA 0 0.20020 0.20020 SR04 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.450902 0.909246 -0.399882 1XA 0 0.19270 0.19270 SR04 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.205730 2.161810 1.187540 1XA 0 0.18910 0.18910 SR04 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.780690 2.302220 2.901490 1XA 0 0.20560 0.20560 SR04 H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 4.527620 1.426530 1.817920 1XA 0 0.17970 0.17970 SR04 H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 4.149260 3.012730 2.505170 1XA 0 0.17830 0.17830 SR04 H12 12
41 5 1 0 0 0 0 0 0 0 0 0 0 4.106880 1.572380 3.532410 1XA 0 0.18330 0.18330 SR04 H13 13
13 SR07A THIOPHENOL, NONPLANAR
2 2 1 3 2 4 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.16990 -0.16990 SR07 C1 1
2 1 1 5 2 6 1 0 0 0 0 0 0 0.000000 0.000000 1.398760 1XA 0 -0.19410 -0.19410 SR07 C2 2
2 1 2 7 1 8 1 0 0 0 0 0 0 1.216410 0.000000 -0.688842 1XA 0 -0.20230 -0.20230 SR07 C3 3
49 1 1 9 1 0 0 0 0 0 0 0 0 -1.504210 -0.095203 -0.946152 1XA 0 0.00900 0.00900 SR07 S1 4
2 2 2 10 1 11 1 0 0 0 0 0 0 1.205300 0.037265 2.097000 1XA 0 -0.18890 -0.18890 SR07 C5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.941742 -0.023441 1.941810 1XA 0 0.20660 0.20660 SR07 H6 6
2 3 1 10 2 12 1 0 0 0 0 0 0 2.419630 0.008237 0.015300 1XA 0 -0.18840 -0.18840 SR07 C7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.219080 0.013743 -1.775770 1XA 0 0.21870 0.21870 SR07 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 -2.227330 0.716076 -0.160462 1XA 0 0.09490 0.09490 SR07 H9 9
2 5 1 7 2 13 1 0 0 0 0 0 0 2.419130 0.030761 1.409350 1XA 0 -0.20610 -0.20610 SR07 C10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 1.193640 0.049726 3.183970 1XA 0 0.20700 0.20700 SR07 H11 11
41 7 1 0 0 0 0 0 0 0 0 0 0 3.359710 0.008517 -0.530456 1XA 0 0.20740 0.20740 SR07 H12 12
41 10 1 0 0 0 0 0 0 0 0 0 0 3.357500 0.048440 1.956940 1XA 0 0.20590 0.20590 SR07 H13 13
13 SR07T THIOPHENOL, PLANAR
2 2 1 3 2 4 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.14570 -0.14570 SR07 C1 1
2 1 1 5 2 6 1 0 0 0 0 0 0 0.000000 0.000000 1.398170 1XA 0 -0.20980 -0.20980 SR07 C2 2
2 1 2 7 1 8 1 0 0 0 0 0 0 1.220080 0.000000 -0.685378 1XA 0 -0.21510 -0.21510 SR07 C3 3
49 1 1 9 1 0 0 0 0 0 0 0 0 -1.487730 0.000679 -0.966248 1XA 0 0.02740 0.02740 SR07 S1 4
2 2 2 10 1 11 1 0 0 0 0 0 0 1.205340 -0.000857 2.098410 1XA 0 -0.18270 -0.18270 SR07 C5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.939480 0.000297 1.946140 1XA 0 0.20070 0.20070 SR07 H6 6
2 3 1 10 2 12 1 0 0 0 0 0 0 2.420400 -0.000163 0.020190 1XA 0 -0.18260 -0.18260 SR07 C7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.231770 -0.000911 -1.772860 1XA 0 0.21340 0.21340 SR07 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 -2.337100 0.001066 0.071108 1XA 0 0.08910 0.08910 SR07 H9 9
2 5 1 7 2 13 1 0 0 0 0 0 0 2.419950 -0.000971 1.415100 1XA 0 -0.21350 -0.21350 SR07 C10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 1.189380 -0.001141 3.185290 1XA 0 0.20680 0.20680 SR07 H11 11
41 7 1 0 0 0 0 0 0 0 0 0 0 3.360440 0.001198 -0.525344 1XA 0 0.20730 0.20730 SR07 H12 12
41 10 1 0 0 0 0 0 0 0 0 0 0 3.357400 -0.002850 1.963900 1XA 0 0.20470 0.20470 SR07 H13 13
16 SR08A METHYL PHENYL SULFIDE, C-C-S-C CA 90
3 2 1 3 1 4 1 5 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.62250 -0.62250 SR08 C1 1
49 1 1 6 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.812690 1XA 0 0.14640 0.14640 SR08 S1 2
41 1 1 0 0 0 0 0 0 0 0 0 0 1.019160 0.000000 -0.389998 1XA 0 0.19340 0.19340 SR08 H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.504271 -0.912311 -0.326394 1XA 0 0.19170 0.19170 SR08 H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.542160 0.862964 -0.390059 1XA 0 0.19330 0.19330 SR08 H5 5
2 2 1 7 1 8 2 0 0 0 0 0 0 0.851838 1.541340 2.078160 1XA 0 -0.20810 -0.20810 SR08 C6 6
2 6 1 9 2 10 1 0 0 0 0 0 0 2.246180 1.564790 2.197840 1XA 0 -0.18030 -0.18030 SR08 C7 7
2 6 2 11 1 12 1 0 0 0 0 0 0 0.130278 2.735340 2.191300 1XA 0 -0.18030 -0.18030 SR08 C8 8
2 7 2 13 1 14 1 0 0 0 0 0 0 2.911180 2.771600 2.411200 1XA 0 -0.19760 -0.19760 SR08 C9 9
41 7 1 0 0 0 0 0 0 0 0 0 0 2.802670 0.633621 2.125890 1XA 0 0.21980 0.21980 SR08 H10 10
2 8 1 13 2 15 1 0 0 0 0 0 0 0.798281 3.940510 2.404440 1XA 0 -0.19760 -0.19760 SR08 C11 11
41 8 1 0 0 0 0 0 0 0 0 0 0 -0.953928 2.711850 2.114360 1XA 0 0.21970 0.21970 SR08 H12 12
2 9 1 11 2 16 1 0 0 0 0 0 0 2.189010 3.960910 2.514350 1XA 0 -0.19610 -0.19610 SR08 C13 13
41 9 1 0 0 0 0 0 0 0 0 0 0 3.994380 2.781960 2.503450 1XA 0 0.20590 0.20590 SR08 H14 14
41 11 1 0 0 0 0 0 0 0 0 0 0 0.231083 4.863910 2.491440 1XA 0 0.20590 0.20590 SR08 H15 15
41 13 1 0 0 0 0 0 0 0 0 0 0 2.708340 4.900640 2.683860 1XA 0 0.20630 0.20630 SR08 H16 16
16 SR08T METHYL PHENYL SULFIDE, C-C-S-C CIS
3 2 1 3 1 4 1 5 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.66530 -0.66530 SR08 C1 1
49 1 1 6 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.802060 1XA 0 0.19920 0.19920 SR08 S1 2
41 1 1 0 0 0 0 0 0 0 0 0 0 1.013860 0.000000 -0.403974 1XA 0 0.19890 0.19890 SR08 H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.493975 -0.925719 -0.301817 1XA 0 0.20750 0.20750 SR08 H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.564184 0.842329 -0.403961 1XA 0 0.19890 0.19890 SR08 H5 5
2 2 1 7 1 8 2 0 0 0 0 0 0 0.814633 1.523940 2.187520 1XA 0 -0.14890 -0.14890 SR08 C6 6
2 6 1 9 2 10 1 0 0 0 0 0 0 1.298330 2.428810 1.236980 1XA 0 -0.21970 -0.21970 SR08 C7 7
2 6 2 11 1 12 1 0 0 0 0 0 0 0.972385 1.819670 3.549930 1XA 0 -0.21930 -0.21930 SR08 C8 8
2 7 2 13 1 14 1 0 0 0 0 0 0 1.928090 3.605880 1.646810 1XA 0 -0.18250 -0.18250 SR08 C9 9
41 7 1 0 0 0 0 0 0 0 0 0 0 1.193310 2.232680 0.175250 1XA 0 0.20570 0.20570 SR08 H10 10
2 8 1 13 2 15 1 0 0 0 0 0 0 1.599470 2.994630 3.950420 1XA 0 -0.18290 -0.18290 SR08 C11 11
41 8 1 0 0 0 0 0 0 0 0 0 0 0.600025 1.122390 4.297700 1XA 0 0.21230 0.21230 SR08 H12 12
2 9 1 11 2 16 1 0 0 0 0 0 0 2.082090 3.896140 2.999830 1XA 0 -0.21430 -0.21430 SR08 C13 13
41 9 1 0 0 0 0 0 0 0 0 0 0 2.299350 4.298000 0.894805 1XA 0 0.20310 0.20310 SR08 H14 14
41 11 1 0 0 0 0 0 0 0 0 0 0 1.711350 3.206000 5.010970 1XA 0 0.20520 0.20520 SR08 H15 15
41 13 1 0 0 0 0 0 0 0 0 0 0 2.572500 4.813990 3.312340 1XA 0 0.20230 0.20230 SR08 H16 16
12 SR09A 1-PROPYLTHIOL, S-C-C-C A, H-S-C-C G
49 2 1 12 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.05480 -0.05480 SR09 S1 1
3 1 1 3 1 5 1 6 1 0 0 0 0 0.000000 0.000000 1.818980 1XA 0 -0.46540 -0.46540 SR09 C2 2
3 2 1 4 1 7 1 8 1 0 0 0 0 1.388530 0.000000 2.442030 1XA 0 -0.29950 -0.29950 SR09 C3 3
3 3 1 9 1 10 1 11 1 0 0 0 0 1.325240 0.059270 3.964780 1XA 0 -0.48210 -0.48210 SR09 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.587355 -0.846616 2.185700 1XA 0 0.19350 0.19350 SR09 H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.538004 0.910113 2.100790 1XA 0 0.19450 0.19450 SR09 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.954770 0.851167 2.051400 1XA 0 0.17890 0.17890 SR09 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.925410 -0.902846 2.128600 1XA 0 0.15860 0.15860 SR09 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.327990 0.054177 4.400040 1XA 0 0.17010 0.17010 SR09 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 0.818888 0.969025 4.300110 1XA 0 0.16090 0.16090 SR09 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 0.779340 -0.797571 4.370330 1XA 0 0.15950 0.15950 SR09 H11 11
41 1 1 0 0 0 0 0 0 0 0 0 0 0.650701 -1.164180 -0.146168 1XA 0 0.08570 0.08570 SR09 H12 12
12 SR09B 1-PROPYLTHIOL, S-C-C-C G, H-S-C-C G
49 12 1 2 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.06310 -0.06310 SR09 S1 1
3 1 1 6 1 5 1 3 1 0 0 0 0 0.000000 0.000000 1.820790 1XA 0 -0.46850 -0.46850 SR09 C2 2
3 2 1 8 1 7 1 4 1 0 0 0 0 1.379800 0.000000 2.469300 1XA 0 -0.29430 -0.29430 SR09 C3 3
3 3 1 11 1 10 1 9 1 0 0 0 0 2.175300 -1.276330 2.228250 1XA 0 -0.48810 -0.48810 SR09 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.595851 -0.844128 2.180570 1XA 0 0.19280 0.19280 SR09 H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.540162 0.911211 2.092630 1XA 0 0.20050 0.20050 SR09 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.238590 0.140943 3.548120 1XA 0 0.16320 0.16320 SR09 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.944120 0.864811 2.105800 1XA 0 0.17630 0.17630 SR09 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.124640 -1.251010 2.769170 1XA 0 0.16980 0.16980 SR09 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.618970 -2.155300 2.569580 1XA 0 0.15500 0.15500 SR09 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.403930 -1.406410 1.167840 1XA 0 0.16740 0.16740 SR09 H11 11
41 1 1 0 0 0 0 0 0 0 0 0 0 0.412821 -1.263990 -0.168719 1XA 0 0.08900 0.08900 SR09 H12 12
12 SR09C 1-PROPYLTHIOL, S-C-C-C G, H-S-C-C A
49 12 1 2 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.06740 -0.06740 SR09 S1 1
3 1 1 6 1 5 1 3 1 0 0 0 0 0.000000 0.000000 1.824860 1XA 0 -0.44960 -0.44960 SR09 C2 2
3 2 1 8 1 7 1 4 1 0 0 0 0 1.430980 0.000000 2.351080 1XA 0 -0.32320 -0.32320 SR09 C3 3
3 3 1 11 1 10 1 9 1 0 0 0 0 2.216950 -1.258010 1.998480 1XA 0 -0.48460 -0.48460 SR09 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.529496 -0.883641 2.192250 1XA 0 0.18890 0.18890 SR09 H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.524185 0.890157 2.180990 1XA 0 0.19460 0.19460 SR09 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.380540 0.104033 3.440950 1XA 0 0.16950 0.16950 SR09 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.952220 0.887252 1.975350 1XA 0 0.17720 0.17720 SR09 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.211860 -1.231430 2.450710 1XA 0 0.16540 0.16540 SR09 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.702950 -2.151180 2.366040 1XA 0 0.15880 0.15880 SR09 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.341680 -1.365140 0.918717 1XA 0 0.18360 0.18360 SR09 H11 11
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.326030 0.129543 -0.152711 1XA 0 0.08660 0.08660 SR09 H12 12
10 SR11A 1,2-ETHANEDITHIOL, ALL TRANS
3 2 1 3 1 7 1 8 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47300 -0.47300 SR08 C1 1
3 1 1 4 1 9 1 10 1 0 0 0 0 0.000000 0.000000 1.520000 1XA 0 -0.47300 -0.47300 SR08 C2 2
49 1 1 5 1 0 0 0 0 0 0 0 0 1.730720 0.000000 -0.571604 1XA 0 -0.04780 -0.04780 SR08 S3 3
49 2 1 6 1 0 0 0 0 0 0 0 0 -1.730670 -0.000006 2.091850 1XA 0 -0.04780 -0.04780 SR08 S4 4
41 3 1 0 0 0 0 0 0 0 0 0 0 1.456860 -0.000016 -1.884340 1XA 0 0.09530 0.09530 SR08 H5 5
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.456530 -0.000002 3.404520 1XA 0 0.09530 0.09530 SR08 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.514837 -0.888471 -0.371325 1XA 0 0.21280 0.21280 SR08 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.514836 0.888471 -0.371325 1XA 0 0.21280 0.21280 SR08 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 0.514823 -0.888506 1.891240 1XA 0 0.21280 0.21280 SR08 H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 0.514818 0.888509 1.891240 1XA 0 0.21280 0.21280 SR08 H10 10
10 SR11B 1,2-ETHANEDITHIOL, HSCC A,A SCCS G
3 8 1 7 1 3 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.47030 -0.47030 SR08 C1 1
3 1 1 10 1 9 1 4 1 0 0 0 0 0.000000 0.000000 1.520340 1XA 0 -0.47030 -0.47030 SR08 C2 2
49 1 1 5 1 0 0 0 0 0 0 0 0 1.708000 0.000000 -0.639348 1XA 0 -0.03290 -0.03290 SR08 S3 3
49 2 1 6 1 0 0 0 0 0 0 0 0 0.761464 -1.528920 2.159490 1XA 0 -0.03300 -0.03300 SR08 S4 4
41 3 1 0 0 0 0 0 0 0 0 0 0 1.370150 0.178008 -1.925270 1XA 0 0.08680 0.08680 SR08 H5 5
41 4 1 0 0 0 0 0 0 0 0 0 0 0.454996 -1.304250 3.445970 1XA 0 0.08690 0.08690 SR08 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.540042 -0.874431 -0.370699 1XA 0 0.21160 0.21160 SR08 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.515467 0.900864 -0.341376 1XA 0 0.20480 0.20480 SR08 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 0.542246 0.873087 1.890920 1XA 0 0.21160 0.21160 SR08 H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.036150 0.059998 1.861830 1XA 0 0.20480 0.20480 SR08 H10 10
10 SR11C 1,2-ETHANEDITHIOL, HSCC A,G; SCCS G
3 8 1 7 1 3 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.48210 -0.48210 SR08 C1 1
3 1 1 10 1 9 1 4 1 0 0 0 0 0.000000 0.000000 1.523220 1XA 0 -0.45250 -0.45250 SR08 C2 2
49 1 1 5 1 0 0 0 0 0 0 0 0 1.647680 0.000000 -0.763435 1XA 0 -0.05680 -0.05680 SR08 S3 3
49 2 1 6 1 0 0 0 0 0 0 0 0 0.496125 -1.640260 2.147560 1XA 0 -0.06440 -0.06440 SR08 S4 4
41 3 1 0 0 0 0 0 0 0 0 0 0 2.061010 -1.155520 -0.224165 1XA 0 0.11660 0.11660 SR08 H5 5
41 4 1 0 0 0 0 0 0 0 0 0 0 0.864355 -1.242800 3.373050 1XA 0 0.09830 0.09830 SR08 H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.596060 -0.832299 -0.384847 1XA 0 0.21130 0.21130 SR08 H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.471575 0.922033 -0.350533 1XA 0 0.20980 0.20980 SR08 H8 8
41 2 1 0 0 0 0 0 0 0 0 0 0 0.694412 0.758994 1.888150 1XA 0 0.21510 0.21510 SR08 H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.005570 0.235867 1.881550 1XA 0 0.20460 0.20460 SR08 H10 10
15 SR12A METHYL PROPYL SULFIDE, CSCC G, SCCC A
49 12 1 2 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.12160 0.12160 SR12 S1 1
3 1 1 6 1 5 1 3 1 0 0 0 0 0.000000 0.000000 1.812310 1XA 0 -0.47260 -0.47260 SR12 C2 2
3 2 1 8 1 7 1 4 1 0 0 0 0 1.380060 0.000000 2.457050 1XA 0 -0.30100 -0.30100 SR12 C3 3
3 3 1 11 1 10 1 9 1 0 0 0 0 1.290440 -0.049066 3.979080 1XA 0 -0.48020 -0.48020 SR12 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.542379 -0.906847 2.100450 1XA 0 0.19300 0.19300 SR12 H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.591470 0.852331 2.167110 1XA 0 0.18270 0.18270 SR12 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.933180 0.894679 2.152540 1XA 0 0.15990 0.15990 SR12 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.945180 -0.859849 2.083310 1XA 0 0.17550 0.17550 SR12 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.285080 -0.049101 4.433050 1XA 0 0.16780 0.16780 SR12 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 0.743917 0.814659 4.369320 1XA 0 0.15770 0.15770 SR12 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 0.770147 -0.952302 4.311230 1XA 0 0.15970 0.15970 SR12 H11 11
3 1 1 15 1 14 1 13 1 0 0 0 0 0.601488 1.674790 -0.309417 1XA 0 -0.63590 -0.63590 SR12 C1 12
41 12 1 0 0 0 0 0 0 0 0 0 0 -0.031825 2.414940 0.185778 1XA 0 0.18490 0.18490 SR12 H1 13
41 12 1 0 0 0 0 0 0 0 0 0 0 1.636410 1.807960 0.009218 1XA 0 0.18960 0.18960 SR12 H2 14
41 12 1 0 0 0 0 0 0 0 0 0 0 0.550028 1.841900 -1.386920 1XA 0 0.19740 0.19740 SR12 H3 15
15 SR12B METHYL PROPYL SULFIDE, CSCC G-, SCCC G-
49 12 1 2 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.11460 0.11460 SR12 S1 1
3 1 1 6 1 5 1 3 1 0 0 0 0 0.000000 0.000000 1.814050 1XA 0 -0.47210 -0.47210 SR12 C2 2
3 2 1 8 1 7 1 4 1 0 0 0 0 1.377830 0.000000 2.470710 1XA 0 -0.30290 -0.30290 SR12 C3 3
3 3 1 11 1 10 1 9 1 0 0 0 0 2.183430 -1.261540 2.189750 1XA 0 -0.48260 -0.48260 SR12 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.545939 -0.904625 2.102860 1XA 0 0.19260 0.19260 SR12 H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.591919 0.855608 2.157800 1XA 0 0.18800 0.18800 SR12 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.230250 0.108724 3.552340 1XA 0 0.16330 0.16330 SR12 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.941640 0.882827 2.150210 1XA 0 0.16010 0.16010 SR12 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.154140 -1.225490 2.691530 1XA 0 0.16080 0.16080 SR12 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.651720 -2.147580 2.550170 1XA 0 0.15410 0.15410 SR12 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.355660 -1.385070 1.118620 1XA 0 0.18760 0.18760 SR12 H11 11
3 1 1 15 1 14 1 13 1 0 0 0 0 0.579759 1.683910 -0.300176 1XA 0 -0.63510 -0.63510 SR12 C1 12
41 12 1 0 0 0 0 0 0 0 0 0 0 -0.068172 2.413430 0.191901 1XA 0 0.18510 0.18510 SR12 H1 13
41 12 1 0 0 0 0 0 0 0 0 0 0 1.609830 1.831710 0.028449 1XA 0 0.18870 0.18870 SR12 H2 14
41 12 1 0 0 0 0 0 0 0 0 0 0 0.535220 1.853620 -1.377530 1XA 0 0.19760 0.19760 SR12 H3 15
15 SR12C METHYL PROPYL SULFIDE, CSCC A, SCCC G
49 12 1 2 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.11720 0.11720 SR12 S1 1
3 1 1 6 1 5 1 3 1 0 0 0 0 0.000000 0.000000 1.814330 1XA 0 -0.45170 -0.45170 SR12 C2 2
3 2 1 8 1 7 1 4 1 0 0 0 0 1.421850 0.000000 2.366900 1XA 0 -0.32180 -0.32180 SR12 C3 3
3 3 1 11 1 10 1 9 1 0 0 0 0 2.208930 -1.263560 2.037100 1XA 0 -0.48270 -0.48270 SR12 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.540457 -0.882143 2.176630 1XA 0 0.17950 0.17950 SR12 H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.534195 0.890344 2.163120 1XA 0 0.18440 0.18440 SR12 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.355350 0.113846 3.455110 1XA 0 0.16620 0.16620 SR12 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.952720 0.882029 1.992400 1XA 0 0.17510 0.17510 SR12 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.196470 -1.238340 2.505650 1XA 0 0.16270 0.16270 SR12 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.684940 -2.151770 2.402790 1XA 0 0.15660 0.15660 SR12 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.349080 -1.378360 0.960129 1XA 0 0.18330 0.18330 SR12 H11 11
3 1 1 15 1 14 1 13 1 0 0 0 0 -1.781390 0.123129 -0.264791 1XA 0 -0.63730 -0.63730 SR12 C1 12
41 12 1 0 0 0 0 0 0 0 0 0 0 -2.305410 -0.736138 0.159904 1XA 0 0.18620 0.18620 SR12 H1 13
41 12 1 0 0 0 0 0 0 0 0 0 0 -2.183920 1.042890 0.165902 1XA 0 0.18550 0.18550 SR12 H2 14
41 12 1 0 0 0 0 0 0 0 0 0 0 -1.955280 0.138268 -1.342170 1XA 0 0.19660 0.19660 SR12 H3 15
15 SR12D METHYL PROPYL SULFIDE, CSCC A, SCCC A
49 2 1 12 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.12420 0.12420 SR12 S1 1
3 1 1 3 1 5 1 6 1 0 0 0 0 0.000000 0.000000 1.812090 1XA 0 -0.45290 -0.45290 SR12 C2 2
3 2 1 4 1 7 1 8 1 0 0 0 0 1.426750 0.000000 2.345500 1XA 0 -0.32110 -0.32110 SR12 C3 3
3 3 1 9 1 10 1 11 1 0 0 0 0 1.458900 0.000300 3.870110 1XA 0 -0.47810 -0.47810 SR12 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.533308 -0.886145 2.174240 1XA 0 0.18040 0.18040 SR12 H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.533423 0.886072 2.174260 1XA 0 0.18040 0.18040 SR12 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.955720 0.879017 1.962120 1XA 0 0.17490 0.17490 SR12 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.955630 -0.879144 1.962320 1XA 0 0.17490 0.17490 SR12 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.487200 0.000625 4.241340 1XA 0 0.16850 0.16850 SR12 H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 0.956642 0.884763 4.272640 1XA 0 0.15890 0.15890 SR12 H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 0.957084 -0.884243 4.273030 1XA 0 0.15890 0.15890 SR12 H11 11
3 1 1 13 1 14 1 15 1 0 0 0 0 -1.784650 -0.000043 -0.273898 1XA 0 -0.63740 -0.63740 SR12 C1 12
41 12 1 0 0 0 0 0 0 0 0 0 0 -2.251110 -0.891658 0.151254 1XA 0 0.18600 0.18600 SR12 H1 13
41 12 1 0 0 0 0 0 0 0 0 0 0 -2.251030 0.891665 0.151150 1XA 0 0.18600 0.18600 SR12 H2 14
41 12 1 0 0 0 0 0 0 0 0 0 0 -1.953920 -0.000078 -1.352190 1XA 0 0.19640 0.19640 SR12 H3 15
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