|
|
6 AM01A FORMAMIDE
41 2 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.02100 0.02100 FORM H1 1
2 1 1 4 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.090700 1XA 0 0.65300 0.65300 FORM C2 2
15 2 2 0 0 0 0 0 0 0 0 0 0 1.007800 0.000000 1.728900 1XA 0 -0.57100 -0.57100 FORM O3 3
25 2 1 6 1 5 1 0 0 0 0 0 0 -1.243900 0.000200 1.611300 1XA 0 -0.92800 -0.92800 FORM N4 4
43 4 1 0 0 0 0 0 0 0 0 0 0 -2.052500 0.001000 1.035200 1XA 0 0.39600 0.39600 FORM H5 5
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.357700 0.000800 2.600300 1XA 0 0.42800 0.42800 FORM H6 6
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 -0.51300 -0.51300 AM02 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.195700 1XA 0 0.46600 0.46600 AM02 C2 2
25 2 1 4 1 6 1 0 0 0 0 0 0 1.092800 0.000000 1.983500 1XA 0 -0.49300 -0.49300 AM02 N3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 2.445900 -0.009700 1.470600 1XA 0 0.23200 0.23200 AM02 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.926200 0.002400 1.772400 1XA 0 0.03100 0.03100 AM02 H5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 0.953600 0.000000 2.968200 1XA 0 0.27700 0.27700 AM02 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 2.974300 -0.901500 1.788500 1XA 0 0.00000 0.00000 AM02 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 2.397200 0.004700 0.393800 1XA 0 0.00000 0.00000 AM02 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 2.993300 0.861900 1.811000 1XA 0 0.00000 0.00000 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 0.01200 0.01200 TNMA C1 1
2 1 1 3 2 4 1 0 0 0 0 0 0 0.000000 0.000000 1.514500 1XA 0 0.70200 0.70200 TNMA C2 2
15 2 2 0 0 0 0 0 0 0 0 0 0 1.020700 0.000000 2.147000 1XA 0 -0.59400 -0.59400 TNMA O3 3
25 2 1 5 1 6 1 0 0 0 0 0 0 -1.217000 -0.016100 2.103300 1XA 0 -0.73500 -0.73500 TNMA N4 4
3 4 1 10 1 11 1 12 1 0 0 0 0 -1.361100 -0.121800 3.538700 1XA 0 0.26800 0.26800 TNMA C5 5
43 4 1 0 0 0 0 0 0 0 0 0 0 -2.026200 -0.106500 1.535500 1XA 0 0.34600 0.34600 TNMA H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.932600 0.351700 -0.426000 1XA 0 0.00000 0.00000 TNMA H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.813100 0.622600 -0.346900 1XA 0 0.00000 0.00000 TNMA H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.180800 -1.011500 -0.349100 1XA 0 0.00000 0.00000 TNMA H9 9
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.721900 0.600200 4.026100 1XA 0 0.00000 0.00000 TNMA H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.390300 0.084600 3.801600 1XA 0 0.00000 0.00000 TNMA H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.096400 -1.109900 3.899500 1XA 0 0.00000 0.00000 TNMA 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 -0.28150 -0.28150 AM13 C1 1
25 1 1 3 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.448300 1XA 0 -0.33930 -0.33930 AM13 N1 2
2 2 1 4 1 9 2 0 0 0 0 0 0 1.201700 0.000000 2.129100 1XA 0 0.73090 0.73090 AM13 C3 3
3 3 1 10 1 11 1 12 1 0 0 0 0 1.163100 -0.466700 3.564000 1XA 0 -0.56180 -0.56180 AM13 C4 4
16 2 1 13 1 0 0 0 0 0 0 0 0 -0.941000 -0.875700 1.958900 1XA 0 -0.58780 -0.58780 AM13 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.232300 -0.983800 -0.394800 1XA 0 0.17590 0.17590 AM13 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.980900 0.298600 -0.344800 1XA 0 0.17090 0.17090 AM13 H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.734600 0.709900 -0.342000 1XA 0 0.21690 0.21690 AM13 H3 8
15 3 2 0 0 0 0 0 0 0 0 0 0 2.198100 0.399700 1.603300 1XA 0 -0.58160 -0.58160 AM13 O2 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.120200 -0.243200 4.011600 1XA 0 0.20720 0.20720 AM13 H6 10
41 4 1 0 0 0 0 0 0 0 0 0 0 0.372400 0.024800 4.117700 1XA 0 0.18060 0.18060 AM13 H7 11
41 4 1 0 0 0 0 0 0 0 0 0 0 0.978400 -1.533200 3.606500 1XA 0 0.20700 0.20700 AM13 H8 12
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.661600 -0.334500 2.255300 1XA 0 0.46260 0.46260 AM13 H9 13
7 AN02A ACETATE ION
41 2 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.00000 0.00000 AN02 H1 1
3 1 1 7 1 6 1 3 1 0 0 0 0 0.000000 0.000000 1.085900 1XA 0 -0.20700 -0.20700 AN02 C2 2
2 2 1 5 1 4 2 0 0 0 0 0 0 1.440400 0.000000 1.669300 1XA 0 0.91000 0.91000 AN02 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 2.357700 0.000000 0.844900 1XA 0 -0.85200 -0.85200 AN02 O4 4
18 3 1 0 0 0 0 0 0 0 0 0 0 1.492600 0.000000 2.903600 1XA 0 -0.85000 -0.85000 AN02 O5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.541900 -0.873400 1.444700 1XA 0 0.00000 0.00000 AN02 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.541900 0.873400 1.444700 1XA 0 0.00000 0.00000 AN02 H7 7
11 AR02A PYRIDINE
2 7 1 5 1 2 2 0 0 0 0 0 0 0.680400 1.130500 0.000000 1XA 0 0.65600 0.65600 PYRI C1 1
2 1 2 8 1 6 1 0 0 0 0 0 0 -0.703500 1.190000 0.000000 1XA 0 -0.75900 -0.75900 PYRI C2 2
2 9 1 6 2 4 1 0 0 0 0 0 0 -0.703500 -1.190000 0.000000 1XA 0 -0.75900 -0.75900 PYRI C3 3
2 3 1 10 1 5 2 0 0 0 0 0 0 0.680400 -1.130500 0.000000 1XA 0 0.65600 0.65600 PYRI C4 4
25 1 1 4 2 0 0 0 0 0 0 0 0 1.364000 0.000000 0.000000 1XA 0 -0.80600 -0.80600 PYRI N5 5
2 2 1 3 2 11 1 0 0 0 0 0 0 -1.409700 0.000000 0.000000 1XA 0 0.45000 0.45000 PYRI C6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 1.262100 2.035800 0.000000 1XA 0 0.00900 0.00900 PYRI H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.206700 2.139200 0.000000 1XA 0 0.24100 0.24100 PYRI H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 -1.206700 -2.139200 0.000000 1XA 0 0.24100 0.24100 PYRI H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.262100 -2.035800 0.000000 1XA 0 0.00900 0.00900 PYRI H10 10
41 6 1 0 0 0 0 0 0 0 0 0 0 -2.485500 0.000000 0.000000 1XA 0 0.06000 0.06000 PYRI H11 11
10 AR06A PYRROLE
43 2 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 2.105200 1XA 0 0.32900 0.32900 PYRR H1 1
25 1 1 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.112800 1XA 0 -0.20000 -0.20000 PYRR N2 2
2 2 1 7 1 4 2 0 0 0 0 0 0 0.000000 1.112800 0.326000 1XA 0 -0.22900 -0.22900 PYRR C3 3
2 3 2 8 1 6 1 0 0 0 0 0 0 0.000000 0.713300 -0.971700 1XA 0 -0.19400 -0.19400 PYRR C4 4
2 2 1 9 1 6 2 0 0 0 0 0 0 0.000000 -1.112800 0.326000 1XA 0 -0.22900 -0.22900 PYRR C5 5
2 4 1 5 2 10 1 0 0 0 0 0 0 0.000000 -0.713300 -0.971700 1XA 0 -0.19400 -0.19400 PYRR C6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 0.000000 2.093000 0.755000 1XA 0 0.19600 0.19600 PYRR H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 0.000000 1.356400 -1.828300 1XA 0 0.16400 0.16400 PYRR H8 8
41 5 1 0 0 0 0 0 0 0 0 0 0 0.000000 -2.093000 0.755000 1XA 0 0.19600 0.19600 PYRR H9 9
41 6 1 0 0 0 0 0 0 0 0 0 0 0.000000 -1.356400 -1.828300 1XA 0 0.16400 0.16400 PYRR H10 10
9 AR07A FURAN
16 5 1 2 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.16400 -0.16400 FURA O1 1
2 1 1 6 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.343700 1XA 0 -0.06300 -0.06300 FURA C2 2
2 2 2 7 1 4 1 0 0 0 0 0 0 1.251600 0.000000 1.819500 1XA 0 -0.19100 -0.19100 FURA C3 3
2 3 1 8 1 5 2 0 0 0 0 0 0 2.107500 0.000000 0.660100 1XA 0 -0.20200 -0.20200 FURA C4 4
2 1 1 4 2 9 1 0 0 0 0 0 0 1.284200 0.000000 -0.395900 1XA 0 -0.06200 -0.06200 FURA C5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.958700 0.000000 1.814300 1XA 0 0.17500 0.17500 FURA H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.546200 0.000000 2.848400 1XA 0 0.16400 0.16400 FURA H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 3.177500 0.000000 0.638500 1XA 0 0.16800 0.16800 FURA H8 8
41 5 1 0 0 0 0 0 0 0 0 0 0 1.451500 0.000000 -1.450700 1XA 0 0.17600 0.17600 FURA H9 9
9 AR08A THIOPHENE
49 3 1 2 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.05600 0.05600 THIO S1 1
2 1 1 6 1 4 2 0 0 0 0 0 0 0.000000 0.000000 1.725700 1XA 0 -0.34700 -0.34700 THIO C2 2
2 1 1 7 1 5 2 0 0 0 0 0 0 1.725300 0.000000 -0.038700 1XA 0 -0.35000 -0.35000 THIO C3 3
2 2 2 8 1 5 1 0 0 0 0 0 0 1.248700 0.000000 2.225900 1XA 0 -0.06900 -0.06900 THIO C4 4
2 3 2 4 1 9 1 0 0 0 0 0 0 2.253300 0.000000 1.198500 1XA 0 -0.06900 -0.06900 THIO C5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.923700 0.000000 2.267600 1XA 0 0.25600 0.25600 THIO H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 2.246300 0.000000 -0.974200 1XA 0 0.25800 0.25800 THIO H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 1.469200 0.000000 3.276500 1XA 0 0.13300 0.13300 THIO H8 8
41 5 1 0 0 0 0 0 0 0 0 0 0 3.308600 0.000000 1.395400 1XA 0 0.13300 0.13300 THIO H9 9
9 AR09A IMIDAZOLE
25 6 1 5 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.20500 -0.20500 IMIZ N1 1
2 1 1 7 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.349400 1XA 0 0.19300 0.19300 IMIZ C2 2
25 2 2 4 1 0 0 0 0 0 0 0 0 1.193400 0.000000 1.836300 1XA 0 -0.54400 -0.54400 IMIZ N3 3
2 3 1 8 1 5 2 0 0 0 0 0 0 2.029100 0.000000 0.748700 1XA 0 0.18000 0.18000 IMIZ C4 4
2 1 1 4 2 9 1 0 0 0 0 0 0 1.313300 0.000000 -0.396300 1XA 0 -0.38500 -0.38500 IMIZ C5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.798800 0.000000 -0.590200 1XA 0 0.31300 0.31300 IMIZ H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.906200 0.000000 1.920000 1XA 0 0.11600 0.11600 IMIZ H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 3.092900 0.000000 0.863100 1XA 0 0.10100 0.10100 IMIZ H8 8
41 5 1 0 0 0 0 0 0 0 0 0 0 1.600700 0.000000 -1.425400 1XA 0 0.22900 0.22900 IMIZ H9 9
12 AR21A PYRIDINE N-OXIDE
2 2 2 5 1 7 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.01200 0.01200 PYRI C1 1
2 1 2 6 1 8 1 0 0 0 0 0 0 0.000000 0.000000 1.376500 1XA 0 -0.25900 -0.25900 PYRI C2 2
2 4 1 6 2 9 1 0 0 0 0 0 0 2.370000 0.000000 1.328900 1XA 0 -0.26200 -0.26200 PYRI C3 3
2 3 1 5 2 10 1 0 0 0 0 0 0 2.314700 -0.000200 -0.046400 1XA 0 0.00900 0.00900 PYRI C4 4
31 1 1 4 2 12 1 0 0 0 0 0 0 1.143700 0.000000 -0.698400 1XA 0 0.31600 0.31600 PYRI N5 5
2 2 1 3 2 11 1 0 0 0 0 0 0 1.199300 0.000100 2.066600 1XA 0 -0.05500 -0.05500 PYRI C6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.881700 0.000100 -0.605600 1XA 0 0.15200 0.15200 PYRI H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.941800 0.000200 1.891900 1XA 0 0.18600 0.18600 PYRI H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 3.331800 0.000200 1.806000 1XA 0 0.18700 0.18700 PYRI H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.171400 -0.000300 -0.687000 1XA 0 0.15400 0.15400 PYRI H10 10
41 6 1 0 0 0 0 0 0 0 0 0 0 1.220900 0.000200 3.139900 1XA 0 0.15100 0.15100 PYRI H11 11
18 5 1 0 0 0 0 0 0 0 0 0 0 1.118200 0.000000 -1.973300 1XA 0 -0.59100 -0.59100 PYRI O1 12
16 AR25A INDOLE
2 2 2 5 1 9 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.32490 0.32490 INDW C1 1
2 1 2 3 1 6 1 0 0 0 0 0 0 0.000000 0.000000 1.400800 1XA 0 -0.03530 -0.03530 INDW C2 2
2 2 1 4 2 10 1 0 0 0 0 0 0 1.381100 0.000000 1.814900 1XA 0 -0.27220 -0.27220 INDW C3 3
2 3 2 5 1 11 1 0 0 0 0 0 0 2.123900 0.000100 0.690100 1XA 0 0.06680 0.06680 INDW C4 4
25 4 1 1 1 12 1 0 0 0 0 0 0 1.307000 0.000600 -0.412900 1XA 0 -0.82900 -0.82900 INDW N5 5
2 2 1 7 2 13 1 0 0 0 0 0 0 -1.222300 0.000000 2.081100 1XA 0 -0.20000 -0.20000 INDW C6 6
2 6 2 8 1 14 1 0 0 0 0 0 0 -2.390400 -0.000400 1.356600 1XA 0 -0.22310 -0.22310 INDW C7 7
2 7 1 9 2 15 1 0 0 0 0 0 0 -2.367300 -0.000900 -0.047500 1XA 0 -0.21070 -0.21070 INDW C8 8
2 8 2 1 1 16 1 0 0 0 0 0 0 -1.180700 -0.000600 -0.741800 1XA 0 -0.21810 -0.21810 INDW C9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.754300 0.000100 2.818600 1XA 0 0.20450 0.20450 INDW H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 3.188200 0.000000 0.573900 1XA 0 0.21550 0.21550 INDW H11 11
43 5 1 0 0 0 0 0 0 0 0 0 0 1.616200 -0.000500 -1.355800 1XA 0 0.39060 0.39060 INDW H12 12
41 6 1 0 0 0 0 0 0 0 0 0 0 -1.246600 0.000300 3.156700 1XA 0 0.20160 0.20160 INDW H13 13
41 7 1 0 0 0 0 0 0 0 0 0 0 -3.337300 -0.000400 1.866400 1XA 0 0.19190 0.19190 INDW H14 14
41 8 1 0 0 0 0 0 0 0 0 0 0 -3.296600 -0.001300 -0.588900 1XA 0 0.19440 0.19440 INDW H15 15
41 9 1 0 0 0 0 0 0 0 0 0 0 -1.165500 -0.000600 -1.817700 1XA 0 0.19810 0.19810 INDW H16 16
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 -0.56650 -0.56650 ETHI C1 1
2 1 1 3 1 4 2 0 0 0 0 0 0 0.000000 0.000000 1.501900 1XA 0 0.73900 0.73900 ETHI C2 2
16 2 1 8 1 0 0 0 0 0 0 0 0 1.236500 0.000000 1.997600 1XA 0 -0.71390 -0.71390 ETHI O3 3
15 2 2 0 0 0 0 0 0 0 0 0 0 -0.962800 0.000000 2.196200 1XA 0 -0.55490 -0.55490 ETHI O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.525600 0.875000 -0.364500 1XA 0 0.20850 0.20850 ETHI H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.525600 -0.875000 -0.364600 1XA 0 0.20860 0.20860 ETHI H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.017000 0.000000 -0.361800 1XA 0 0.21170 0.21170 ETHI H7 7
42 3 1 0 0 0 0 0 0 0 0 0 0 1.174400 0.000000 2.947900 1XA 0 0.46760 0.46760 ETHI H8 8
8 CA08A trans,trans-OXALIC ACID
16 2 1 7 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.53900 -0.53900 CA08 O1 1
2 1 1 3 1 6 2 0 0 0 0 0 0 0.000000 0.000000 1.304500 1XA 0 0.62400 0.62400 CA08 C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.403200 0.000000 1.929200 1XA 0 0.62200 0.62200 CA08 C3 3
16 3 1 8 1 0 0 0 0 0 0 0 0 1.403200 0.000000 3.233700 1XA 0 -0.53800 -0.53800 CA08 O4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.366800 0.000000 1.242300 1XA 0 -0.49900 -0.49900 CA08 O5 5
15 2 2 0 0 0 0 0 0 0 0 0 0 -0.963600 0.000000 1.991400 1XA 0 -0.49900 -0.49900 CA08 O6 6
42 1 1 0 0 0 0 0 0 0 0 0 0 0.897700 0.000000 -0.326700 1XA 0 0.41500 0.41500 CA08 H7 7
42 4 1 0 0 0 0 0 0 0 0 0 0 0.505600 0.000000 3.560400 1XA 0 0.41400 0.41400 CA08 H8 8
8 CA08B cis,cis-OXALIC ACID
16 2 1 7 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.66500 -0.66500 CA08 O1 1
2 1 1 3 1 6 2 0 0 0 0 0 0 0.000000 0.000000 1.315100 1XA 0 0.69170 0.69170 CA08 C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.429300 0.000000 1.867000 1XA 0 0.69170 0.69170 CA08 C3 3
16 3 1 8 1 0 0 0 0 0 0 0 0 1.440200 -0.271600 3.153700 1XA 0 -0.66490 -0.66490 CA08 O4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.382000 0.227300 1.208300 1XA 0 -0.50450 -0.50450 CA08 O5 5
15 2 2 0 0 0 0 0 0 0 0 0 0 -0.962100 0.009700 1.998600 1XA 0 -0.50450 -0.50450 CA08 O6 6
42 1 1 0 0 0 0 0 0 0 0 0 0 -0.903200 0.013700 -0.303200 1XA 0 0.47780 0.47780 CA08 H7 7
42 4 1 0 0 0 0 0 0 0 0 0 0 2.342000 -0.249000 3.460400 1XA 0 0.47780 0.47780 CA08 H8 8
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 1.316500 1XA 0 -0.60310 -0.60310 MEFR O2 2
3 2 1 6 1 7 1 8 1 0 0 0 0 1.266200 0.000000 1.957400 1XA 0 -0.18100 -0.18100 MEFR C3 3
15 1 2 0 0 0 0 0 0 0 0 0 0 0.960800 -0.000100 -0.691000 1XA 0 -0.53110 -0.53110 MEFR O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.018600 -0.000100 -0.372600 1XA 0 0.19000 0.19000 MEFR H5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.828000 -0.881000 1.682500 1XA 0 0.18910 0.18910 MEFR H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.826600 0.882200 1.683800 1XA 0 0.18920 0.18920 MEFR H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.060500 -0.000900 3.015900 1XA 0 0.19080 0.19080 MEFR H8 8
4 CO01A FORMALDEHYDE
2 4 1 3 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.45400 0.45400 FORM C1 1
15 1 2 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 1.184300 1XA 0 -0.46400 -0.46400 FORM O2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 0.924200 0.000000 -0.581100 1XA 0 0.00400 0.00400 FORM H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.924100 0.000100 -0.581100 1XA 0 0.00400 0.00400 FORM H4 4
10 CO04A ACETONE
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.01600 0.01600 ACET C1 1
2 1 1 4 2 3 1 0 0 0 0 0 0 0.000000 0.000000 1.513900 1XA 0 0.49600 0.49600 ACET C2 2
3 2 1 10 1 9 1 8 1 0 0 0 0 1.353300 0.000000 2.192400 1XA 0 0.01500 0.01500 ACET C3 3
15 2 2 0 0 0 0 0 0 0 0 0 0 -1.014400 0.000000 2.140000 1XA 0 -0.52900 -0.52900 ACET O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.521100 -0.875100 -0.377700 1XA 0 0.00000 0.00000 ACET H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.017300 0.001100 -0.365700 1XA 0 0.00000 0.00000 ACET H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.523000 0.873800 -0.377900 1XA 0 0.00000 0.00000 ACET H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.924100 0.875600 1.896700 1XA 0 0.00000 0.00000 ACET H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.224200 -0.001900 3.265700 1XA 0 0.00000 0.00000 ACET H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.926000 -0.873300 1.893600 1XA 0 0.00000 0.00000 ACET H10 10
5 HL01A FLUOROMETHANE
3 5 1 4 1 3 1 2 1 0 0 0 0 0.755200 0.061800 -0.000700 1XA 0 0.30300 0.30300 CH3F C1 1
56 1 1 0 0 0 0 0 0 0 0 0 0 -0.602200 -0.057100 -0.072700 1XA 0 -0.30300 -0.30300 CH3F F2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 1.142100 0.300300 -0.982400 1XA 0 0.00000 0.00000 CH3F H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 1.174800 -0.874600 0.341900 1XA 0 0.00000 0.00000 CH3F H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 1.004900 0.852300 0.694400 1XA 0 0.00000 0.00000 CH3F H5 5
11 HL10A CHLOROETHANE, ANTI
3 7 1 6 1 5 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.00600 0.00600 HL10 C1 1
3 1 1 9 1 8 1 3 1 0 0 0 0 0.000000 0.000000 1.529600 1XA 0 0.03500 0.03500 HL10 C2 2
3 2 1 11 1 10 1 4 1 0 0 0 0 1.418100 0.000000 2.078300 1XA 0 0.23200 0.23200 HL10 C3 3
57 3 1 0 0 0 0 0 0 0 0 0 0 1.436500 0.000000 3.876300 1XA 0 -0.27500 -0.27500 HL10 CL1 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.501700 0.877900 -0.396200 1XA 0 0.00000 0.00000 HL10 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.501600 -0.877900 -0.396200 1XA 0 0.00000 0.00000 HL10 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.015300 0.000000 -0.381300 1XA 0 0.00000 0.00000 HL10 H3 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.526500 0.871900 1.902500 1XA 0 0.00000 0.00000 HL10 H4 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.526500 -0.871900 1.902600 1XA 0 0.00000 0.00000 HL10 H5 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.964800 -0.878200 1.769500 1XA 0 0.00000 0.00000 HL10 H6 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.964800 0.878200 1.769500 1XA 0 0.00000 0.00000 HL10 H7 11
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 -0.91000 -0.91000 IM01 N1 1
2 1 1 7 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.370600 1XA 0 0.52500 0.52500 IM01 C2 2
25 2 2 4 1 0 0 0 0 0 0 0 0 1.056800 0.000000 2.047500 1XA 0 -0.78900 -0.78900 IM01 N3 3
43 3 1 0 0 0 0 0 0 0 0 0 0 0.857800 -0.063100 3.027600 1XA 0 0.33800 0.33800 IM01 H4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 0.880500 0.220800 -0.414400 1XA 0 0.40800 0.40800 IM01 H5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.782100 0.418100 -0.452200 1XA 0 0.37700 0.37700 IM01 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.997400 -0.039400 1.792800 1XA 0 0.05000 0.05000 IM01 H7 7
5 IM03A FORMALDEHYDEIMINE
25 3 1 2 2 0 0 0 0 0 0 0 0 0.000000 0.000000 1.006200 1XA 0 -0.74000 -0.74000 IM03 N1 1
2 1 2 5 1 4 1 0 0 0 0 0 0 1.163400 0.000000 1.464600 1XA 0 0.27900 0.27900 IM03 C2 2
43 1 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.38900 0.38900 IM03 H3 3
41 2 1 0 0 0 0 0 0 0 0 0 0 2.064100 0.000000 0.861400 1XA 0 0.01400 0.01400 IM03 H4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 1.309000 0.000000 2.534200 1XA 0 0.05700 0.05700 IM03 H5 5
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 -1.04000 -1.04000 IM05 N1 1
2 1 1 4 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.387200 1XA 0 0.99300 0.99300 IM05 C2 2
25 2 2 7 1 0 0 0 0 0 0 0 0 1.001300 0.000000 2.151600 1XA 0 -0.96700 -0.96700 IM05 N3 3
25 2 1 9 1 8 1 0 0 0 0 0 0 -1.282900 -0.009300 1.907100 1XA 0 -1.04500 -1.04500 IM05 N4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 0.882900 0.197900 -0.418200 1XA 0 0.39600 0.39600 IM05 H5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.738400 0.530000 -0.412400 1XA 0 0.42700 0.42700 IM05 H6 6
43 3 1 0 0 0 0 0 0 0 0 0 0 1.862200 0.104300 1.648200 1XA 0 0.38500 0.38500 IM05 H7 7
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.275100 -0.158900 2.893700 1XA 0 0.43100 0.43100 IM05 H8 8
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.911800 -0.626300 1.437100 1XA 0 0.41900 0.41900 IM05 H9 9
8 NC02A N-METHYLAMINE CATION
3 5 1 4 1 3 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.36400 0.36400 NC02 C1 1
32 1 1 8 1 7 1 6 1 0 0 0 0 0.000000 0.000000 1.507400 1XA 0 -0.18300 -0.18300 NC02 N2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 1.024400 0.000000 -0.335700 1XA 0 0.00000 0.00000 NC02 H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.512200 -0.887200 -0.335700 1XA 0 0.00000 0.00000 NC02 H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.512200 0.887200 -0.335700 1XA 0 0.00000 0.00000 NC02 H5 5
44 2 1 0 0 0 0 0 0 0 0 0 0 0.470300 0.814500 1.879500 1XA 0 0.27300 0.27300 NC02 H6 6
44 2 1 0 0 0 0 0 0 0 0 0 0 -0.940500 0.000000 1.879500 1XA 0 0.27300 0.27300 NC02 H7 7
44 2 1 0 0 0 0 0 0 0 0 0 0 0.470300 -0.814500 1.879500 1XA 0 0.27300 0.27300 NC02 H8 8
10 NC06A GUANIDINE CATION
2 4 1 3 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 1.17700 1.17700 NC06 C1 1
31 1 2 6 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.321600 1XA 0 -1.05900 -1.05900 NC06 N2 2
25 1 1 8 1 7 1 0 0 0 0 0 0 1.144500 0.000000 -0.660800 1XA 0 -1.06500 -1.06500 NC06 N3 3
25 1 1 10 1 9 1 0 0 0 0 0 0 -1.144500 0.000000 -0.660800 1XA 0 -1.06500 -1.06500 NC06 N4 4
44 2 1 0 0 0 0 0 0 0 0 0 0 0.848700 0.000000 1.844000 1XA 0 0.50000 0.50000 NC06 H5 5
44 2 1 0 0 0 0 0 0 0 0 0 0 -0.848700 0.000000 1.844000 1XA 0 0.50000 0.50000 NC06 H6 6
43 3 1 0 0 0 0 0 0 0 0 0 0 2.021200 0.000000 -0.187000 1XA 0 0.50200 0.50200 NC06 H7 7
43 3 1 0 0 0 0 0 0 0 0 0 0 1.172600 0.000000 -1.656900 1XA 0 0.50200 0.50200 NC06 H8 8
43 4 1 0 0 0 0 0 0 0 0 0 0 -2.021200 0.000000 -0.187000 1XA 0 0.50200 0.50200 NC06 H9 9
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.172600 0.000000 -1.656900 1XA 0 0.50200 0.50200 NC06 H10 10
8 NC08A FORMAMIDINE CATION
31 5 1 4 1 2 2 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.88900 -0.88900 NC08 N1 1
2 1 2 6 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.299100 1XA 0 0.68400 0.68400 NC08 C2 2
25 2 1 8 1 7 1 0 0 0 0 0 0 1.061600 0.000000 2.048000 1XA 0 -0.89200 -0.89200 NC08 N3 3
44 1 1 0 0 0 0 0 0 0 0 0 0 -0.862100 0.000000 -0.504400 1XA 0 0.46900 0.46900 NC08 H4 4
44 1 1 0 0 0 0 0 0 0 0 0 0 0.839700 0.000000 -0.543800 1XA 0 0.49700 0.49700 NC08 H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.953500 0.000000 1.793400 1XA 0 0.16000 0.16000 NC08 H6 6
43 3 1 0 0 0 0 0 0 0 0 0 0 1.990000 0.000000 1.675300 1XA 0 0.49900 0.49900 NC08 H7 7
43 3 1 0 0 0 0 0 0 0 0 0 0 0.976800 0.000000 3.043300 1XA 0 0.47000 0.47000 NC08 H8 8
10 NC12A IMIDAZOLE CATION
25 6 1 5 1 2 1 0 0 0 0 0 0 -1.062000 0.000000 1.841400 1XA 0 -0.15200 -0.15200 IMID N1 1
2 1 1 10 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.069300 1XA 0 0.06200 0.06200 IMID C2 2
31 2 2 9 1 4 1 0 0 0 0 0 0 1.062000 0.000000 1.841400 1XA 0 -0.15200 -0.15200 IMID N3 3
2 3 1 8 1 5 2 0 0 0 0 0 0 0.670000 0.000000 3.166100 1XA 0 -0.14100 -0.14100 IMID C4 4
2 1 1 4 2 7 1 0 0 0 0 0 0 -0.670000 0.000000 3.166100 1XA 0 -0.14100 -0.14100 IMID C5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -2.005700 0.000000 1.511600 1XA 0 0.37800 0.37800 IMID H6 6
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.374800 0.000000 3.967900 1XA 0 0.26100 0.26100 IMID H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 1.374800 0.000000 3.967900 1XA 0 0.26100 0.26100 IMID H8 8
44 3 1 0 0 0 0 0 0 0 0 0 0 2.005700 0.000000 1.511600 1XA 0 0.37800 0.37800 IMID H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.24400 0.24400 IMID H10 10
6 NC13A FORMALDEHYDEIMINE CATION
31 2 2 3 1 6 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.53800 -0.53800 NC13 N1 1
2 1 2 4 1 5 1 0 0 0 0 0 0 0.000000 0.000000 1.263400 1XA 0 0.25700 0.25700 NC13 C2 2
44 1 1 0 0 0 0 0 0 0 0 0 0 0.853900 0.000000 -0.531100 1XA 0 0.43900 0.43900 NC13 H3 3
41 2 1 0 0 0 0 0 0 0 0 0 0 0.932300 0.000000 1.797800 1XA 0 0.20000 0.20000 NC13 H4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.932300 0.000000 1.797800 1XA 0 0.20000 0.20000 NC13 H5 5
44 1 1 0 0 0 0 0 0 0 0 0 0 -0.853900 0.000000 -0.531100 1XA 0 0.43900 0.43900 NC13 H6 6
7 NH01A METHYLAMINE
3 5 1 4 1 3 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.22500 0.22500 METH C1 1
26 1 1 7 1 6 1 0 0 0 0 0 0 0.000000 0.000000 1.453300 1XA 0 -0.90100 -0.90100 METH N2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 0.990500 0.000000 -0.457300 1XA 0 0.00000 0.00000 METH H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.532600 -0.873900 -0.357300 1XA 0 0.00000 0.00000 METH H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.533000 0.873900 -0.356600 1XA 0 0.00000 0.00000 METH H5 5
43 2 1 0 0 0 0 0 0 0 0 0 0 0.480400 -0.804500 1.806600 1XA 0 0.33700 0.33700 METH H6 6
43 2 1 0 0 0 0 0 0 0 0 0 0 0.481100 0.804000 1.806700 1XA 0 0.33700 0.33700 METH H7 7
4 NH10A AMMONIA
26 4 1 3 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -1.09800 -1.09800 NH3 N1 1
43 1 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 1.002500 1XA 0 0.36600 0.36600 NH3 H2 2
43 1 1 0 0 0 0 0 0 0 0 0 0 0.957900 0.000000 -0.295700 1XA 0 0.36600 0.36600 NH3 H3 3
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.400300 -0.870300 -0.295700 1XA 0 0.36500 0.36500 NH3 H4 4
8 NH13A VINYLAMINE
25 5 1 4 1 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.88400 -0.88400 VINL N1 1
2 1 1 6 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.393300 1XA 0 0.26800 0.26800 VINL C2 2
2 2 2 8 1 7 1 0 0 0 0 0 0 1.060300 0.000000 2.182500 1XA 0 -0.76000 -0.76000 VINL C3 3
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.746400 -0.521300 -0.408100 1XA 0 0.36600 0.36600 VINL H4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 0.874900 -0.255000 -0.408400 1XA 0 0.38600 0.38600 VINL H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.987500 0.056600 1.818500 1XA 0 0.12600 0.12600 VINL H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 0.947900 0.073800 3.247300 1XA 0 0.22100 0.22100 VINL H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 2.063500 -0.048400 1.794300 1XA 0 0.27500 0.27500 VINL H8 8
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 0.49600 0.49600 ANIL C1 1
2 1 1 8 1 3 2 0 0 0 0 0 0 0.000000 0.000000 1.392500 1XA 0 -0.36600 -0.36600 ANIL C2 2
2 2 2 9 1 4 1 0 0 0 0 0 0 1.193400 0.000000 2.092300 1XA 0 -0.07000 -0.07000 ANIL C3 3
2 3 1 10 1 5 2 0 0 0 0 0 0 2.408100 0.000100 1.425900 1XA 0 -0.24600 -0.24600 ANIL C4 4
2 4 2 11 1 6 1 0 0 0 0 0 0 2.408400 0.002500 0.040400 1XA 0 -0.04500 -0.04500 ANIL C5 5
2 1 2 5 1 12 1 0 0 0 0 0 0 1.221000 -0.002100 -0.669600 1XA 0 -0.39300 -0.39300 ANIL C6 6
25 1 1 14 1 13 1 0 0 0 0 0 0 -1.201600 0.049500 -0.711500 1XA 0 -0.90700 -0.90700 ANIL N7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.936200 0.006600 1.924100 1XA 0 0.18400 0.18400 ANIL H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.170700 0.000700 3.168000 1XA 0 0.14000 0.14000 ANIL H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.333000 0.001100 1.973500 1XA 0 0.14900 0.14900 ANIL H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.340700 0.003600 -0.496700 1XA 0 0.13300 0.13300 ANIL H11 11
41 6 1 0 0 0 0 0 0 0 0 0 0 1.237000 0.006300 -1.746000 1XA 0 0.19200 0.19200 ANIL H12 12
43 7 1 0 0 0 0 0 0 0 0 0 0 -1.983700 -0.328900 -0.221500 1XA 0 0.36500 0.36500 ANIL H13 13
43 7 1 0 0 0 0 0 0 0 0 0 0 -1.147900 -0.328300 -1.633000 1XA 0 0.36700 0.36700 ANIL H14 14
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 0.08200 0.08200 NH20 C1 1
32 1 1 3 1 5 1 6 1 0 0 0 0 0.000000 0.000000 1.470000 1XA 0 0.52800 0.52800 NH20 N1 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.369100 0.000000 2.032100 1XA 0 0.02900 0.02900 NH20 C3 3
3 3 1 12 1 13 1 14 1 0 0 0 0 1.328100 -0.086100 3.547000 1XA 0 0.03600 0.03600 NH20 C4 4
18 2 1 0 0 0 0 0 0 0 0 0 0 -0.712800 1.066200 1.927700 1XA 0 -0.71200 -0.71200 NH20 O1 5
44 2 1 0 0 0 0 0 0 0 0 0 0 -0.448200 -0.853600 1.772500 1XA 0 0.03400 0.03400 NH20 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.528100 -0.861000 -0.395200 1XA 0 0.00000 0.00000 NH20 H1 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.030400 -0.003000 -0.318100 1XA 0 0.00000 0.00000 NH20 H3 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.468100 0.917300 -0.321300 1XA 0 0.00000 0.00000 NH20 H4 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.925800 -0.828000 1.602500 1XA 0 0.00000 0.00000 NH20 H5 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.812200 0.930700 1.708500 1XA 0 0.00000 0.00000 NH20 H6 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.336400 -0.041200 3.944500 1XA 0 0.00000 0.00000 NH20 H7 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.746400 0.732400 3.942500 1XA 0 0.00000 0.00000 NH20 H8 13
41 4 1 0 0 0 0 0 0 0 0 0 0 0.884100 -1.022100 3.875900 1XA 0 0.00000 0.00000 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 0.22100 0.22100 NH21 C1 1
26 1 1 5 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.447500 1XA 0 -0.41600 -0.41600 NH21 N1 2
3 2 1 10 1 9 1 4 1 0 0 0 0 1.342700 0.000000 2.003000 1XA 0 0.24800 0.24800 NH21 C3 3
3 3 1 13 1 12 1 11 1 0 0 0 0 1.330700 0.124100 3.519000 1XA 0 -0.01200 -0.01200 NH21 C4 4
16 2 1 14 1 0 0 0 0 0 0 0 0 -0.610000 -1.204000 1.843400 1XA 0 -0.46900 -0.46900 NH21 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.535200 -0.853900 -0.413000 1XA 0 0.00000 0.00000 NH21 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.022300 -0.026900 -0.352800 1XA 0 0.00000 0.00000 NH21 H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.463200 0.914700 -0.350500 1XA 0 0.00000 0.00000 NH21 H3 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.879000 -0.900000 1.701000 1XA 0 0.00000 0.00000 NH21 H4 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.858400 0.851400 1.571300 1XA 0 0.00000 0.00000 NH21 H5 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.345900 0.174700 3.900500 1XA 0 0.00000 0.00000 NH21 H6 11
41 4 1 0 0 0 0 0 0 0 0 0 0 0.806600 1.024100 3.823400 1XA 0 0.00000 0.00000 NH21 H7 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.844200 -0.729800 3.974200 1XA 0 0.00000 0.00000 NH21 H8 13
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.377200 -0.935300 2.329200 1XA 0 0.42800 0.42800 NH21 H9 14
6 OH01A METHANOL
3 5 1 4 1 3 1 2 1 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.24500 0.24500 METH C1 1
16 1 1 6 1 0 0 0 0 0 0 0 0 0.000000 0.000000 1.399600 1XA 0 -0.62200 -0.62200 METH O2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 1.032800 0.000000 -0.319300 1XA 0 0.00000 0.00000 METH H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.485300 -0.883600 -0.408000 1XA 0 0.00000 0.00000 METH H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.485200 0.883500 -0.408100 1XA 0 0.00000 0.00000 METH H5 5
42 2 1 0 0 0 0 0 0 0 0 0 0 -0.892300 0.003500 1.714600 1XA 0 0.37600 0.37600 METH H6 6
13 OH08A PHENOL
2 4 1 3 2 2 1 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.49500 0.49500 PHEN C1 1
2 1 1 6 1 5 2 0 0 0 0 0 0 1.385500 0.000000 0.000000 1XA 0 -0.39700 -0.39700 PHEN C2 2
2 1 2 8 1 7 1 0 0 0 0 0 0 -0.696700 1.201100 0.000000 1XA 0 -0.33300 -0.33300 PHEN C3 3
16 1 1 9 1 0 0 0 0 0 0 0 0 -0.725100 -1.140500 0.000000 1XA 0 -0.64800 -0.64800 PHEN O4 4
2 2 2 11 1 10 1 0 0 0 0 0 0 2.072500 1.204800 0.000000 1XA 0 -0.06400 -0.06400 PHEN C5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 1.926000 -0.932100 0.000000 1XA 0 0.17300 0.17300 PHEN H6 6
2 3 1 12 1 10 2 0 0 0 0 0 0 0.000500 2.393400 0.000000 1XA 0 -0.06900 -0.06900 PHEN C7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 -1.770900 1.178900 0.000000 1XA 0 0.19500 0.19500 PHEN H8 8
42 4 1 0 0 0 0 0 0 0 0 0 0 -0.162900 -1.897000 0.000000 1XA 0 0.44700 0.44700 PHEN H9 9
2 5 1 7 2 13 1 0 0 0 0 0 0 1.388800 2.406400 0.000000 1XA 0 -0.24200 -0.24200 PHEN C10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.148400 1.196100 0.000000 1XA 0 0.14800 0.14800 PHEN H11 11
41 7 1 0 0 0 0 0 0 0 0 0 0 -0.544300 3.321200 0.000000 1XA 0 0.14100 0.14100 PHEN H12 12
41 10 1 0 0 0 0 0 0 0 0 0 0 1.924700 3.338200 0.000000 1XA 0 0.15300 0.15300 PHEN H13 13
3 OH09A WATER
16 3 1 2 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.86870 -0.86870 H2O O1 1
42 1 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.947300 1XA 0 0.43440 0.43440 H2O H2 2
42 1 1 0 0 0 0 0 0 0 0 0 0 0.912900 0.000000 -0.253200 1XA 0 0.43440 0.43440 H2O H3 3
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 -0.68100 -0.68100 VINL C1 1
2 1 2 6 1 3 1 0 0 0 0 0 0 0.000000 0.000000 1.314900 1XA 0 0.22900 0.22900 VINL C2 2
16 2 1 7 1 0 0 0 0 0 0 0 0 1.139400 0.000000 2.046100 1XA 0 -0.57500 -0.57500 VINL O3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.928400 0.000200 -0.537800 1XA 0 0.21600 0.21600 VINL H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.916800 0.001200 -0.559900 1XA 0 0.27800 0.27800 VINL H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.916100 -0.001200 1.881200 1XA 0 0.09900 0.09900 VINL H6 6
42 3 1 0 0 0 0 0 0 0 0 0 0 0.942900 0.000700 2.970400 1XA 0 0.43300 0.43300 VINL H7 7
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 -0.57400 -0.57400 MEOX C1 1
2 1 2 3 1 7 1 0 0 0 0 0 0 0.000000 0.000000 1.315600 1XA 0 0.11900 0.11900 MEOX C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.133000 0.000000 2.047000 1XA 0 -0.33700 -0.33700 MEOX O3 3
3 3 1 8 1 9 1 10 1 0 0 0 0 1.012400 0.443600 3.368900 1XA 0 0.25500 0.25500 MEOX C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.927300 -0.042600 -0.538300 1XA 0 0.20100 0.20100 MEOX H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.916300 0.028100 -0.559800 1XA 0 0.22300 0.22300 MEOX H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.915100 -0.026900 1.885600 1XA 0 0.11200 0.11200 MEOX H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 0.722000 1.489000 3.409600 1XA 0 0.00000 0.00000 MEOX H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 0.285100 -0.148400 3.917700 1XA 0 0.00000 0.00000 MEOX H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.981500 0.326800 3.830700 1XA 0 0.00000 0.00000 MEOX H10 10
9 OR06A DIMETHYL ETHER
41 2 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.00000 0.00000 DIME H1 1
3 1 1 5 1 4 1 3 1 0 0 0 0 0.000000 0.000000 1.088900 1XA 0 0.21300 0.21300 DIME C2 2
41 2 1 0 0 0 0 0 0 0 0 0 0 1.023100 0.000000 1.438800 1XA 0 0.00000 0.00000 DIME H3 3
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.490100 -0.909700 1.432500 1XA 0 0.00000 0.00000 DIME H4 4
16 2 1 6 1 0 0 0 0 0 0 0 0 -0.619800 1.136500 1.598600 1XA 0 -0.42800 -0.42800 DIME O5 5
3 5 1 9 1 8 1 7 1 0 0 0 0 -1.953500 1.264300 1.224300 1XA 0 0.21400 0.21400 DIME C6 6
41 6 1 0 0 0 0 0 0 0 0 0 0 -2.059600 1.332800 0.142700 1XA 0 0.00000 0.00000 DIME H7 7
41 6 1 0 0 0 0 0 0 0 0 0 0 -2.548900 0.422900 1.575400 1XA 0 0.00000 0.00000 DIME H8 8
41 6 1 0 0 0 0 0 0 0 0 0 0 -2.334000 2.172500 1.671000 1XA 0 0.00000 0.00000 DIME H9 9
3 SR01A HYDROGEN SULFIDE
49 2 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.34300 -0.34300 RS01 S1 1
41 1 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 1.326400 1XA 0 0.17100 0.17100 RS01 H2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 1.322500 0.000000 -0.101100 1XA 0 0.17200 0.17200 RS01 H3 3
9 SR03A DIMETHYL SULFIDE
49 2 1 3 1 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 -0.33700 -0.33700 SR03 S1 1
3 1 1 4 1 5 1 6 1 0 0 0 0 0.000000 0.000000 1.808600 1XA 0 0.16700 0.16700 SR03 C2 2
3 1 1 7 1 8 1 9 1 0 0 0 0 1.781000 0.000000 -0.314700 1XA 0 0.16800 0.16800 SR03 C3 3
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.032200 0.000000 2.133700 1XA 0 0.00000 0.00000 SR03 H4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 0.487600 0.884400 2.199500 1XA 0 0.00000 0.00000 SR03 H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 0.487600 -0.884400 2.199500 1XA 0 0.00000 0.00000 SR03 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.921600 0.000000 -1.387700 1XA 0 0.00000 0.00000 SR03 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 2.250800 -0.884400 0.097500 1XA 0 0.00000 0.00000 SR03 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.250800 0.884400 0.097500 1XA 0 0.00000 0.00000 SR03 H9 9
10 SR06A DIMETHYL DISULFIDE
49 3 1 2 1 0 0 0 0 0 0 0 0 0.002100 1.033900 -0.484000 1XA 0 -0.19500 -0.19500 MESS S1 1
49 1 1 4 1 0 0 0 0 0 0 0 0 -0.002100 -1.033900 -0.484000 1XA 0 -0.19500 -0.19500 MESS S2 2
3 1 1 8 1 9 1 10 1 0 0 0 0 1.237000 1.428800 0.797100 1XA 0 0.19500 0.19500 MESS C3 3
3 2 1 5 1 6 1 7 1 0 0 0 0 -1.237000 -1.428800 0.797100 1XA 0 0.19500 0.19500 MESS C4 4
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.327200 -2.508300 0.813800 1XA 0 0.00000 0.00000 MESS H5 5
41 4 1 0 0 0 0 0 0 0 0 0 0 -2.193200 -0.992200 0.548400 1XA 0 0.00000 0.00000 MESS H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.914200 -1.085900 1.770000 1XA 0 0.00000 0.00000 MESS H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.327200 2.508300 0.813800 1XA 0 0.00000 0.00000 MESS H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.193200 0.992200 0.548400 1XA 0 0.00000 0.00000 MESS H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 0.914200 1.085900 1.770000 1XA 0 0.00000 0.00000 MESS H10 10
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 -0.17100 -0.17100 SR07 C1 1
2 1 1 5 2 6 1 0 0 0 0 0 0 0.000000 0.000000 1.388800 1XA 0 0.28300 0.28300 SR07 C2 2
2 1 2 7 1 8 1 0 0 0 0 0 0 1.206800 0.000000 -0.687100 1XA 0 0.24600 0.24600 SR07 C3 3
49 1 1 9 1 0 0 0 0 0 0 0 0 -1.548700 -0.066200 -0.900400 1XA 0 -0.24900 -0.24900 SR07 S1 4
2 2 2 10 1 11 1 0 0 0 0 0 0 1.198400 0.018100 2.083900 1XA 0 -0.42000 -0.42000 SR07 C5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.933400 -0.015000 1.920100 1XA 0 0.00100 0.00100 SR07 H6 6
2 3 1 10 2 12 1 0 0 0 0 0 0 2.403900 0.018100 0.010300 1XA 0 -0.39400 -0.39400 SR07 C7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.206800 -0.015200 -1.761100 1XA 0 0.01500 0.01500 SR07 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.753600 1.240700 -1.019900 1XA 0 0.16200 0.16200 SR07 H9 9
2 5 1 7 2 13 1 0 0 0 0 0 0 2.400800 0.028600 1.395700 1XA 0 -0.03900 -0.03900 SR07 C10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 1.191100 0.020800 3.159100 1XA 0 0.20700 0.20700 SR07 H11 11
41 7 1 0 0 0 0 0 0 0 0 0 0 3.334700 0.015200 -0.527900 1XA 0 0.20100 0.20100 SR07 H12 12
41 10 1 0 0 0 0 0 0 0 0 0 0 3.330300 0.044800 1.936100 1XA 0 0.15500 0.15500 SR07 H13 13
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