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    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
Modified: Wed Nov 25 01:10:00 1998 GMT
Page accessed 13752 times since Sat Apr 17 21:16:55 1999 GMT