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    6    HB01A  HOH...OH2 DIMER
  16     2 1     3 1     0 0     0 0     0 0     0 0   -0.107700    2.162400    1.967400     1XA   0 -0.87390 -0.87390 1    O1      1
  42     1 1     0 0     0 0     0 0     0 0     0 0    0.472700    1.763800    2.602700     1XA   0  0.45030  0.45030 1    H2      2
  42     1 1     0 0     0 0     0 0     0 0     0 0   -0.932100    2.293900    2.417500     1XA   0  0.45020  0.45020 1    H3      3
  16     5 1     6 1     0 0     0 0     0 0     0 0   -0.615800    0.090600   -0.100800     2XA   0 -0.92530 -0.92530 2    O1      4
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.425300    0.806000    0.497400     2XA   0  0.47470  0.47470 2    H2      5
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.381500    0.411300   -0.960100     2XA   0  0.42400  0.42400 2    H3      6
    6    HB01B HOH...HOH CYCLIC DIMER, CS  
  16     2 1     3 1     0 0     0 0     0 0     0 0   -0.231076    0.000000   -1.384550     1XA   0 -0.87570 -0.87570 H2O1 O1      1
  42     1 1     0 0     0 0     0 0     0 0     0 0    0.003003    0.000000   -2.301930     1XA   0  0.42800  0.42800 H2O1 H2      2
  42     1 1     0 0     0 0     0 0     0 0     0 0    0.585529    0.000000   -0.900843     1XA   0  0.44770  0.44770 H2O1 H3      3
  16     5 1     6 1     0 0     0 0     0 0     0 0    0.231076    0.000000    1.384550     2XA   0 -0.87570 -0.87570 H2O2 O1      4
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.585529    0.000000    0.900843     2XA   0  0.44770  0.44770 H2O2 H2      5
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.003003    0.000000    2.301930     2XA   0  0.42800  0.42800 H2O2 H3      6
    9    HB02A HOH...OHCH3 DIMER  
   3     2 1     3 1     4 1     5 1     0 0     0 0    0.670700   -0.160700    3.661800     1XA   0 -0.17800 -0.17800 METH C1      1
  16     1 1     6 1     0 0     0 0     0 0     0 0    0.841700   -1.045400    2.581500     1XA   0 -0.74670 -0.74670 METH O2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.174800    0.758100    3.400800     1XA   0  0.18560  0.18560 METH H3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.377500    0.057600    3.839100     1XA   0  0.15920  0.15920 METH H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.112600   -0.556900    4.570800     1XA   0  0.15400  0.15400 METH H5      5
  42     2 1     0 0     0 0     0 0     0 0     0 0    0.388800   -1.858000    2.758700     1XA   0  0.44940  0.44940 METH H6      6
  16     8 1     9 1     0 0     0 0     0 0     0 0   -0.100700    0.451600    0.218000     2XA   0 -0.92630 -0.92630 H2O  O1      7
  42     7 1     0 0     0 0     0 0     0 0     0 0    0.224600   -0.107200    0.916600     2XA   0  0.47950  0.47950 H2O  H2      8
  42     7 1     0 0     0 0     0 0     0 0     0 0    0.624900    0.552100   -0.381800     2XA   0  0.42320  0.42320 H2O  H3      9
    9    HB02B CH3OH...OH2 DIMER 
   3     2 1     3 1     4 1     5 1     0 0     0 0   -2.950100   -0.877100   -1.699400     1XA   0 -0.15610 -0.15610 METH C1      1
  16     1 1     6 1     0 0     0 0     0 0     0 0   -2.204300    0.236200   -1.312100     1XA   0 -0.77760 -0.77760 METH O2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.822300   -0.519800   -2.231600     1XA   0  0.15940  0.15940 METH H3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.392500   -1.534800   -2.363900     1XA   0  0.13110  0.13110 METH H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.288700   -1.462400   -0.846400     1XA   0  0.13110  0.13110 METH H5      5
  42     2 1     0 0     0 0     0 0     0 0     0 0   -1.430400   -0.053300   -0.842200     1XA   0  0.48560  0.48560 METH H6      6
  16     8 1     9 1     0 0     0 0     0 0     0 0    0.253900   -0.495500    0.168100     2XA   0 -0.87440 -0.87440 H2O  O1      7
  42     7 1     0 0     0 0     0 0     0 0     0 0    0.240300   -0.068600    1.014800     2XA   0  0.45050  0.45050 H2O  H2      8
  42     7 1     0 0     0 0     0 0     0 0     0 0    1.004500   -0.140200   -0.289600     2XA   0  0.45040  0.45040 H2O  H3      9
   12    HB03A CH3OH...OHCH3 METHANOL DIMER 
   3     2 1     3 1     4 1     5 1     0 0     0 0    0.088800   -0.126100    0.190200     1XA   0 -0.17710 -0.17710 METH C1      1
  16     1 1     6 1     0 0     0 0     0 0     0 0    0.030800    0.090800    1.578700     1XA   0 -0.74650 -0.74650 METH O2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.048600    0.236800   -0.146800     1XA   0  0.18570  0.18570 METH H3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.010700   -1.180700   -0.054300     1XA   0  0.15810  0.15810 METH H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.693100    0.420100   -0.328000     1XA   0  0.15460  0.15460 METH H5      5
  42     2 1     0 0     0 0     0 0     0 0     0 0   -0.792100   -0.230800    1.919500     1XA   0  0.44990  0.44990 METH H6      6
   3     8 1     9 1    10 1    11 1     0 0     0 0    3.163600   -0.085000    3.510300     1XA   0 -0.15580 -0.15580 METH C11     7
  16     7 1    12 1     0 0     0 0     0 0     0 0    2.422700   -1.065000    2.850300     1XA   0 -0.77840 -0.77840 METH O22     8
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.058000   -0.554500    3.899000     1XA   0  0.15930  0.15930 METH H33     9
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.465400    0.721300    2.844100     1XA   0  0.13010  0.13010 METH H44    10
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.618200    0.350300    4.345800     1XA   0  0.13050  0.13050 METH H55    11
  42     8 1     0 0     0 0     0 0     0 0     0 0    1.632400   -0.673400    2.495600     1XA   0  0.48970  0.48970 METH H66    12
   16    HB04A C6H5OH...OH2 DIMER 
   2     2 1     3 2     4 1     0 0     0 0     0 0   -0.009600    0.027400    0.078300     1XA   0  0.41040  0.41040 PHEN C1      1
   2     1 1     5 2     6 1     0 0     0 0     0 0    1.378300    0.022600    0.117200     1XA   0 -0.30350 -0.30350 PHEN C2      2
   2     1 2     7 1     8 1     0 0     0 0     0 0   -0.693500    1.233500   -0.023900     1XA   0 -0.25380 -0.25380 PHEN C3      3
  16     1 1     9 1     0 0     0 0     0 0     0 0   -0.739000   -1.102500    0.136100     1XA   0 -0.80840 -0.80840 PHEN O4      4
   2     2 2    10 1    11 1     0 0     0 0     0 0    2.071900    1.221500    0.053600     1XA   0 -0.18010 -0.18010 PHEN C5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0    1.906800   -0.911200    0.196300     1XA   0  0.21160  0.21160 PHEN H6      6
   2     3 1    10 2    12 1     0 0     0 0     0 0    0.011500    2.420100   -0.086300     1XA   0 -0.18180 -0.18180 PHEN C7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.767500    1.218800   -0.052700     1XA   0  0.20740  0.20740 PHEN H8      8
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.180900   -1.872200    0.204500     1XA   0  0.51540  0.51540 PHEN H9      9
   2     5 1     7 2    13 1     0 0     0 0     0 0    1.399300    2.426300   -0.048300     1XA   0 -0.23040 -0.23040 PHEN C10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.147400    1.207000    0.084400     1XA   0  0.19560  0.19560 PHEN H11    11
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.526800    3.348400   -0.165400     1XA   0  0.19640  0.19640 PHEN H12    12
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.942400    3.352700   -0.097200     1XA   0  0.19130  0.19130 PHEN H13    13
  16    15 1    16 1     0 0     0 0     0 0     0 0    0.790300   -3.558600    0.346600     2XA   0 -0.88140 -0.88140 H2O  O1     14
  42    14 1     0 0     0 0     0 0     0 0     0 0    0.626000   -4.057200    1.136400     2XA   0  0.45560  0.45560 H2O  H2     15
  42    14 1     0 0     0 0     0 0     0 0     0 0    0.668800   -4.159600   -0.376900     2XA   0  0.45560  0.45560 H2O  H3     16
   16    HB04B HOH...OHC6H5 DIMER
   2     2 1     3 2     4 1     0 0     0 0     0 0    0.122700   -0.062200   -0.253200     1XA   0  0.41490  0.41490 PHEN C1      1
   2     1 1     5 2     6 1     0 0     0 0     0 0    1.479000    0.007200    0.012600     1XA   0 -0.28590 -0.28590 PHEN C2      2
   2     1 2     7 1     8 1     0 0     0 0     0 0   -0.646200    1.091000   -0.310700     1XA   0 -0.26540 -0.26540 PHEN C3      3
  16     1 1     9 1     0 0     0 0     0 0     0 0   -0.507900   -1.248500   -0.471700     1XA   0 -0.79100 -0.79100 PHEN O4      4
   2     2 2    10 1    11 1     0 0     0 0     0 0    2.071400    1.243700    0.223300     1XA   0 -0.18280 -0.18280 PHEN C5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.070300   -0.892300    0.054900     1XA   0  0.19360  0.19360 PHEN H6      6
   2     3 1    10 2    12 1     0 0     0 0     0 0   -0.041000    2.315500   -0.099800     1XA   0 -0.18520 -0.18520 PHEN C7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.697900    1.010900   -0.513100     1XA   0  0.24530  0.24530 PHEN H8      8
  42     4 1     0 0     0 0     0 0     0 0     0 0    0.089000   -1.974500   -0.352800     1XA   0  0.46390  0.46390 PHEN H9      9
   2     5 1     7 2    13 1     0 0     0 0     0 0    1.318700    2.402400    0.168000     1XA   0 -0.22170 -0.22170 PHEN C10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.125500    1.293400    0.430300     1XA   0  0.20590  0.20590 PHEN H11    11
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.637400    3.209300   -0.142800     1XA   0  0.20930  0.20930 PHEN H12    12
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.780300    3.358900    0.331800     1XA   0  0.20200  0.20200 PHEN H13    13
  16    15 1    16 1     0 0     0 0     0 0     0 0   -3.457900   -0.983100   -1.123300     2XA   0 -0.90790 -0.90790 H2O  O1     14
  42    14 1     0 0     0 0     0 0     0 0     0 0   -2.599100   -1.248100   -0.815100     2XA   0  0.47750  0.47750 H2O  H2     15
  42    14 1     0 0     0 0     0 0     0 0     0 0   -3.388800   -0.975000   -2.067900     2XA   0  0.42760  0.42760 H2O  H3     16
   15    HB05A T-NMA...OH2 DIMER
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.022200    0.187600   -0.013600     1XA   0 -0.58450 -0.58450 TNMA C1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    0.025100    0.058400    1.496200     1XA   0  0.73720  0.73720 TNMA C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    1.054300   -0.032900    2.114300     1XA   0 -0.62270 -0.62270 TNMA O3      3
  25     2 1     5 1     6 1     0 0     0 0     0 0   -1.182500    0.052400    2.089100     1XA   0 -0.83100 -0.83100 TNMA N4      4
   3     4 1    10 1    11 1    12 1     0 0     0 0   -1.308600   -0.065200    3.523100     1XA   0 -0.26590 -0.26590 TNMA C5      5
  43     4 1     0 0     0 0     0 0     0 0     0 0   -2.007600    0.131700    1.537600     1XA   0  0.45760  0.45760 TNMA H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.972000    0.263700   -0.435700     1XA   0  0.17520  0.17520 TNMA H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.596300    1.065500   -0.285700     1XA   0  0.19620  0.19620 TNMA H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.526000   -0.674600   -0.434400     1XA   0  0.19620  0.19620 TNMA H9      9
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.813700    0.755400    4.028600     1XA   0  0.18060  0.18060 TNMA H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.360500   -0.051500    3.777300     1XA   0  0.16010  0.16010 TNMA H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.872300   -0.990400    3.879800     1XA   0  0.18100  0.18100 TNMA H12    12
  16    14 1    15 1     0 0     0 0     0 0     0 0   -3.798400    0.295400    0.413500     2XA   0 -0.88230 -0.88230 H2O  O1     13
  42    13 1     0 0     0 0     0 0     0 0     0 0   -4.241300    1.094600    0.161500     2XA   0  0.45100  0.45100 H2O  H2     14
  42    13 1     0 0     0 0     0 0     0 0     0 0   -4.296600   -0.414500    0.031200     2XA   0  0.45100  0.45100 H2O  H3     15
   15    HB05B HOH...T-NMA DIMER
   3     2 1     7 1     8 1     9 1     0 0     0 0   -0.050500   -0.009600   -0.052500     1XA   0 -0.57810 -0.57810 TNMA C1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0   -0.006700   -0.095900    1.457200     1XA   0  0.75890  0.75890 TNMA C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    1.046000   -0.217200    2.036100     1XA   0 -0.64350 -0.64350 TNMA O3      3
  25     2 1     5 1     6 1     0 0     0 0     0 0   -1.187700   -0.033600    2.093700     1XA   0 -0.78340 -0.78340 TNMA N4      4
   3     4 1    10 1    11 1    12 1     0 0     0 0   -1.308900   -0.174600    3.532600     1XA   0 -0.29360 -0.29360 TNMA C5      5
  43     4 1     0 0     0 0     0 0     0 0     0 0   -2.018400   -0.001500    1.551300     1XA   0  0.38640  0.38640 TNMA H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.032300    0.226300   -0.444700     1XA   0  0.16730  0.16730 TNMA H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.654700    0.745500   -0.375100     1XA   0  0.21130  0.21130 TNMA H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.274400   -0.959700   -0.460900     1XA   0  0.20870  0.20870 TNMA H9      9
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.564900    0.426200    4.032000     1XA   0  0.22660  0.22660 TNMA H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.293300    0.162300    3.828600     1XA   0  0.16940  0.16940 TNMA H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.180900   -1.205100    3.844400     1XA   0  0.18540  0.18540 TNMA H12    12
  16    14 1    15 1     0 0     0 0     0 0     0 0    1.948200    0.001000    4.822900     2XA   0 -0.93080 -0.93080 H2O  O1     13
  42    13 1     0 0     0 0     0 0     0 0     0 0    1.704000   -0.199200    3.923600     2XA   0  0.49250  0.49250 H2O  H2     14
  42    13 1     0 0     0 0     0 0     0 0     0 0    2.659000    0.622400    4.750400     2XA   0  0.42290  0.42290 H2O  H3     15
   12    HB06A FORMAMIDE DIMER, CYCLIC
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.093900    0.115700   -0.073800     1XA   0  0.14960  0.14960 FORM H1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0   -0.025700   -0.002700    1.002700     1XA   0  0.51500  0.51500 FORM C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.925600   -0.225800    1.707700     1XA   0 -0.60970 -0.60970 FORM O3      3
  25     2 1     5 1     6 1     0 0     0 0     0 0   -1.285900    0.123200    1.417400     1XA   0 -0.91670 -0.91670 FORM N4      4
  43     4 1     0 0     0 0     0 0     0 0     0 0   -2.014600    0.307800    0.768300     1XA   0  0.38460  0.38460 FORM H5      5
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.513500    0.032800    2.392400     1XA   0  0.47720  0.47720 FORM H6      6
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.846300   -0.532800    6.152900     1XA   0  0.14960  0.14960 FORM H11     7
   2     7 1     9 2    10 1     0 0     0 0     0 0   -0.726700   -0.415000    5.076400     1XA   0  0.51500  0.51500 FORM C22     8
  15     8 2     0 0     0 0     0 0     0 0     0 0   -1.678000   -0.192200    4.371300     1XA   0 -0.60970 -0.60970 FORM O33     9
  25     8 1    11 1    12 1     0 0     0 0     0 0    0.533500   -0.541200    4.661700     1XA   0 -0.91670 -0.91670 FORM N44    10
  43    10 1     0 0     0 0     0 0     0 0     0 0    1.262300   -0.725200    5.311000     1XA   0  0.38460  0.38460 FORM H55    11
  43    10 1     0 0     0 0     0 0     0 0     0 0    0.761200   -0.451100    3.686700     1XA   0  0.47720  0.47720 FORM H66    12
   12    HB06B FORMAMIDE DIMER, 1-HB  
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.023700    0.037300    0.013400     1XA   0  0.16300  0.16300 FORM H1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0   -0.029700    0.032700    1.102100     1XA   0  0.51710  0.51710 FORM C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.990000    0.042400    1.735200     1XA   0 -0.58850 -0.58850 FORM O3      3
  25     2 1     5 1     6 1     0 0     0 0     0 0   -1.263200    0.014500    1.626900     1XA   0 -0.89030 -0.89030 FORM N4      4
  43     4 1     0 0     0 0     0 0     0 0     0 0   -2.071100    0.016600    1.049000     1XA   0  0.39540  0.39540 FORM H5      5
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.379900    0.015600    2.617700     1XA   0  0.42160  0.42160 FORM H6      6
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.442600    2.119800    4.647200     1XA   0  0.14640  0.14640 FORM H11     7
   2     7 1     9 2    10 1     0 0     0 0     0 0    0.187800    1.289200    5.306500     1XA   0  0.48930  0.48930 FORM C22     8
  15     8 2     0 0     0 0     0 0     0 0     0 0   -0.145100    1.456600    6.440600     1XA   0 -0.55570 -0.55570 FORM O33     9
  25     8 1    11 1    12 1     0 0     0 0     0 0    0.257700    0.089500    4.684000     1XA   0 -0.92910 -0.92910 FORM N44    10
  43    10 1     0 0     0 0     0 0     0 0     0 0    0.747700    0.008900    3.815200     1XA   0  0.44610  0.44610 FORM H55    11
  43    10 1     0 0     0 0     0 0     0 0     0 0    0.207300   -0.720000    5.264500     1XA   0  0.38470  0.38470 FORM H66    12
    8    HB07A H2NH...HNH2, BIFURCATED DIMER 
  26     2 1     3 1     4 1     0 0     0 0     0 0   -0.067500   -0.055800    1.084400     1XA   0 -1.02540 -1.02540 NH31 N1      1
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.551900    0.748400    1.436400     1XA   0  0.33090  0.33090 NH31 H2      2
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.019700    0.042400    0.087700     1XA   0  0.33090  0.33090 NH31 H3      3
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.871700   -0.017900    1.435200     1XA   0  0.36360  0.36360 NH31 H4      4
  26     6 1     7 1     8 1     0 0     0 0     0 0    1.972300   -1.902400    2.854000     2XA   0 -1.02530 -1.02530 NH32 N1      5
  43     5 1     0 0     0 0     0 0     0 0     0 0    1.927400   -2.000100    3.851000     2XA   0  0.33090  0.33090 NH32 H2      6
  43     5 1     0 0     0 0     0 0     0 0     0 0    2.458200   -2.705500    2.501300     2XA   0  0.33090  0.33090 NH32 H3      7
  43     5 1     0 0     0 0     0 0     0 0     0 0    1.032400   -1.943100    2.505600     2XA   0  0.36350  0.36350 NH32 H4      8
    8    HB07B H2NH...NH3 DIMER, NH...N = 179 deg 
  26     2 1     3 1     4 1     0 0     0 0     0 0    0.000000    0.000000    1.002700     1XA   0 -1.00900 -1.00900 NH3  N1      1
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.33990  0.33990 NH3  H2      2
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.957900    0.000000    1.299500     1XA   0  0.34430  0.34430 NH3  H3      3
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.402900    0.868600    1.300400     1XA   0  0.33990  0.33990 NH3  H4      4
  26     6 1     7 1     8 1     0 0     0 0     0 0   -0.789900   -2.881900    2.682300     1XA   0 -1.03680 -1.03680 NH3  N11     5
  43     5 1     0 0     0 0     0 0     0 0     0 0   -0.570000   -2.036100    2.185700     1XA   0  0.38450  0.38450 NH3  H22     6
  43     5 1     0 0     0 0     0 0     0 0     0 0   -1.146800   -3.533600    2.008400     1XA   0  0.31860  0.31860 NH3  H33     7
  43     5 1     0 0     0 0     0 0     0 0     0 0   -1.547600   -2.668600    3.304100     1XA   0  0.31860  0.31860 NH3  H44     8
    7    HB08A HOH...NH3 DIMER 
  26     2 1     3 1     4 1     0 0     0 0     0 0    0.051500   -0.075700    0.032000     1XA   0 -1.02890 -1.02890 NH3  N1      1
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.005400    0.005600    1.030000     1XA   0  0.34790  0.34790 NH3  H2      2
  43     1 1     0 0     0 0     0 0     0 0     0 0    1.023800   -0.063400   -0.213700     1XA   0  0.35160  0.35160 NH3  H3      3
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.305600   -0.979700   -0.214900     1XA   0  0.35170  0.35170 NH3  H4      4
  16     6 1     7 1     0 0     0 0     0 0     0 0   -1.282600    1.855300   -1.898900     2XA   0 -0.93360 -0.93360 H2O  O1      5
  42     5 1     0 0     0 0     0 0     0 0     0 0   -0.878400    1.270700   -1.260600     2XA   0  0.49510  0.49510 H2O  H2      6
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.729700    2.514000   -1.387000     2XA   0  0.41620  0.41620 H2O  H3      7
   10    HB09A HOH...NH2CH3 DIMER 
   3     2 1     3 1     4 1     5 1     0 0     0 0   -0.047500   -0.020400    0.065400     1XA   0 -0.30180 -0.30180 METH C1      1
  26     1 1     6 1     7 1     0 0     0 0     0 0    0.067400    0.137500    1.510400     1XA   0 -0.87480 -0.87480 METH N2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.907200   -0.129200   -0.446700     1XA   0  0.14620  0.14620 METH H3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.652500   -0.892300   -0.148600     1XA   0  0.18570  0.18570 METH H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.557500    0.841600   -0.347100     1XA   0  0.17270  0.17270 METH H5      5
  43     2 1     0 0     0 0     0 0     0 0     0 0    0.540100   -0.648900    1.913400     1XA   0  0.35020  0.35020 METH H6      6
  43     2 1     0 0     0 0     0 0     0 0     0 0    0.611200    0.948200    1.736500     1XA   0  0.34580  0.34580 METH H7      7
  16     9 1    10 1     0 0     0 0     0 0     0 0   -2.782200   -0.309500    2.375900     2XA   0 -0.93480 -0.93480 H2O  O1      8
  42     8 1     0 0     0 0     0 0     0 0     0 0   -3.175800    0.507600    2.647000     2XA   0  0.41700  0.41700 H2O  H2      9
  42     8 1     0 0     0 0     0 0     0 0     0 0   -1.869100   -0.101700    2.184800     2XA   0  0.49370  0.49370 H2O  H3     10
   16    HB10A H3CCOOH...HOOCCH3 CYCLIC DIMER 
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.017700    0.017900    0.003300     1XA   0 -0.57070 -0.57070 ETHI C1      1
   2     1 1     3 1     4 2     0 0     0 0     0 0   -0.067700   -0.095300    1.498000     1XA   0  0.75220  0.75220 ETHI C2      2
  16     2 1     8 1     0 0     0 0     0 0     0 0    1.105500   -0.210700    2.064900     1XA   0 -0.71640 -0.71640 ETHI O3      3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -1.102200   -0.081200    2.107400     1XA   0 -0.62540 -0.62540 ETHI O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.618000    0.881200   -0.259400     1XA   0  0.20690  0.20690 ETHI H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.512700   -0.859300   -0.397100     1XA   0  0.20690  0.20690 ETHI H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.972600    0.110900   -0.415900     1XA   0  0.20890  0.20890 ETHI H7      7
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.017500   -0.281400    3.024100     1XA   0  0.53760  0.53760 ETHI H8      8
   3    10 1    13 1    14 1    15 1     0 0     0 0   -0.397800   -0.504900    6.929100     1XA   0 -0.57070 -0.57070 ETHI C11     9
   2     9 1    11 1    12 2     0 0     0 0     0 0   -0.312400   -0.391900    5.434400     1XA   0  0.75220  0.75220 ETHI C22    10
  16    10 1    16 1     0 0     0 0     0 0     0 0   -1.485600   -0.276500    4.867500     1XA   0 -0.71640 -0.71640 ETHI O33    11
  15    10 2     0 0     0 0     0 0     0 0     0 0    0.722000   -0.406200    4.825000     1XA   0 -0.62540 -0.62540 ETHI O44    12
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.890900    0.373300    7.329500     1XA   0  0.20690  0.20690 ETHI H55    13
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.999800   -1.367000    7.192000     1XA   0  0.20690  0.20690 ETHI H66    14
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.592400   -0.599800    7.348100     1XA   0  0.20890  0.20890 ETHI H77    15
  42    11 1     0 0     0 0     0 0     0 0     0 0   -1.397600   -0.206000    3.908300     1XA   0  0.53760  0.53760 ETHI H88    16
   11    HB11A H2CCOOH...OHH DIMER
   3     2 1     5 1     6 1     7 1     0 0     0 0   -0.141300   -0.006800    0.053000     1XA   0 -0.56750 -0.56750 ETHI C1      1
   2     1 1     3 1     4 2     0 0     0 0     0 0   -0.057700   -0.070000    1.551700     1XA   0  0.74000  0.74000 ETHI C2      2
  16     2 1     8 1     0 0     0 0     0 0     0 0   -1.246300   -0.075100    2.120000     1XA   0 -0.72210 -0.72210 ETHI O3      3
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.966200   -0.111300    2.168800     1XA   0 -0.60070 -0.60070 ETHI O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.686600   -0.868500   -0.314600     1XA   0  0.20510  0.20510 ETHI H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.690500    0.879300   -0.243800     1XA   0  0.20280  0.20280 ETHI H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.852200    0.011500   -0.369000     1XA   0  0.20700  0.20700 ETHI H7      7
  42     3 1     0 0     0 0     0 0     0 0     0 0   -1.149300   -0.125300    3.076600     1XA   0  0.51990  0.51990 ETHI H8      8
  16    10 1    11 1     0 0     0 0     0 0     0 0   -0.267400   -0.231300    4.752300     2XA   0 -0.91320 -0.91320 H2O  O1      9
  42     9 1     0 0     0 0     0 0     0 0     0 0   -0.193700    0.527100    5.316200     2XA   0  0.44600  0.44600 H2O  H2     10
  42     9 1     0 0     0 0     0 0     0 0     0 0    0.539700   -0.266900    4.245200     2XA   0  0.48270  0.48270 H2O  H3     11
   12    HB12A IMIDAZOLE...OH2 DIMER
  25     2 1     5 1     6 1     0 0     0 0     0 0    0.026400   -0.166400    0.060400     1XA   0 -0.74950 -0.74950 IMIZ N1      1
   2     1 1     3 2     7 1     0 0     0 0     0 0    0.049800    0.002100    1.395600     1XA   0  0.25760  0.25760 IMIZ C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    1.245600    0.177000    1.852200     1XA   0 -0.52230 -0.52230 IMIZ N3      3
   2     3 1     5 2     8 1     0 0     0 0     0 0    2.058900    0.120300    0.750800     1XA   0 -0.06160 -0.06160 IMIZ C4      4
   2     1 1     4 2     9 1     0 0     0 0     0 0    1.325500   -0.091000   -0.365200     1XA   0 -0.01900 -0.01900 IMIZ C5      5
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.783400   -0.316500   -0.505000     1XA   0  0.47480  0.47480 IMIZ H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.843500   -0.012600    1.986300     1XA   0  0.20040  0.20040 IMIZ H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.119700    0.235400    0.834000     1XA   0  0.18970  0.18970 IMIZ H8      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.596200   -0.192300   -1.394000     1XA   0  0.20890  0.20890 IMIZ H9      9
  16    11 1    12 1     0 0     0 0     0 0     0 0   -2.471800   -0.616300   -1.591900     2XA   0 -0.88660 -0.88660 H2O  O1     10
  42    10 1     0 0     0 0     0 0     0 0     0 0   -3.041200    0.052100   -1.949000     2XA   0  0.45380  0.45380 H2O  H2     11
  42    10 1     0 0     0 0     0 0     0 0     0 0   -2.894100   -1.446800   -1.765900     2XA   0  0.45380  0.45380 H2O  H3     12
   12    HB12B HOH...IMIDAZOLE DIMER
  25     2 1     5 1     6 1     0 0     0 0     0 0    0.059300   -0.116900    0.095000     1XA   0 -0.71210 -0.71210 IMIZ N1      1
   2     1 1     3 2     7 1     0 0     0 0     0 0    0.304400    0.132800    1.394000     1XA   0  0.28620  0.28620 IMIZ C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    1.569600    0.234400    1.633900     1XA   0 -0.58410 -0.58410 IMIZ N3      3
   2     3 1     5 2     8 1     0 0     0 0     0 0    2.191400    0.042600    0.425900     1XA   0 -0.02980 -0.02980 IMIZ C4      4
   2     1 1     4 2     9 1     0 0     0 0     0 0    1.275100   -0.176500   -0.539900     1XA   0 -0.02000 -0.02000 IMIZ C5      5
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.834900   -0.229400   -0.323100     1XA   0  0.40370  0.40370 IMIZ H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.470900    0.234400    2.124800     1XA   0  0.24050  0.24050 IMIZ H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.256500    0.075700    0.334200     1XA   0  0.20580  0.20580 IMIZ H8      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.365500   -0.364000   -1.587600     1XA   0  0.22530  0.22530 IMIZ H9      9
  16    11 1    12 1     0 0     0 0     0 0     0 0    1.013300    0.804900    4.497400     2XA   0 -0.92530 -0.92530 H2O  O1     10
  42    10 1     0 0     0 0     0 0     0 0     0 0    1.476600    0.765400    3.664600     2XA   0  0.48710  0.48710 H2O  H2     11
  42    10 1     0 0     0 0     0 0     0 0     0 0    1.291700    0.031900    4.968400     2XA   0  0.42280  0.42280 H2O  H3     12
   19    HB13A INDOLE...OH2 DIMER
   2     2 2     5 1     9 1     0 0     0 0     0 0   -0.019500   -0.000200   -0.008700     1XA   0  0.31490  0.31490 INDW C1      1
   2     1 2     3 1     6 1     0 0     0 0     0 0   -0.004100   -0.000200    1.393400     1XA   0 -0.03440 -0.03440 INDW C2      2
   2     2 1     4 2    10 1     0 0     0 0     0 0    1.381700   -0.002200    1.786800     1XA   0 -0.28190 -0.28190 INDW C3      3
   2     3 2     5 1    11 1     0 0     0 0     0 0    2.105600   -0.003300    0.646700     1XA   0  0.06720  0.06720 INDW C4      4
  25     1 1     4 1    12 1     0 0     0 0     0 0    1.277400   -0.002100   -0.442900     1XA   0 -0.86250 -0.86250 INDW N5      5
   2     2 1     7 2    13 1     0 0     0 0     0 0   -1.219300    0.001600    2.087000     1XA   0 -0.20190 -0.20190 INDW C6      6
   2     6 2     8 1    14 1     0 0     0 0     0 0   -2.396000    0.003400    1.376200     1XA   0 -0.22460 -0.22460 INDW C7      7
   2     7 1     9 2    15 1     0 0     0 0     0 0   -2.389200    0.003300   -0.028800     1XA   0 -0.21210 -0.21210 INDW C8      8
   2     1 1     8 2    16 1     0 0     0 0     0 0   -1.210400    0.001600   -0.735700     1XA   0 -0.22000 -0.22000 INDW C9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.771100   -0.002800    2.784500     1XA   0  0.19750  0.19750 INDW H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.168400   -0.004900    0.515400     1XA   0  0.20960  0.20960 INDW H11    11
  43     5 1     0 0     0 0     0 0     0 0     0 0    1.563800   -0.002700   -1.398300     1XA   0  0.46460  0.46460 INDW H12    12
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.232300    0.001700    3.163100     1XA   0  0.19700  0.19700 INDW H13    13
  41     7 1     0 0     0 0     0 0     0 0     0 0   -3.337000    0.004800    1.897100     1XA   0  0.18660  0.18660 INDW H14    14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -3.325400    0.004700   -0.559000     1XA   0  0.18730  0.18730 INDW H15    15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.201800    0.001600   -1.811400     1XA   0  0.19100  0.19100 INDW H16    16
  16    18 1    19 1     0 0     0 0     0 0     0 0    1.742900   -0.003300   -3.457800     2XA   0 -0.88230 -0.88230 H2O  O1     17
  42    17 1     0 0     0 0     0 0     0 0     0 0    1.550500    0.755000   -3.993000     2XA   0  0.45190  0.45190 H2O  H2     18
  42    17 1     0 0     0 0     0 0     0 0     0 0    1.548400   -0.761300   -3.992500     2XA   0  0.45190  0.45190 H2O  H3     19
   13    HB14A PYRROLE...OH2 DIMER
  43     2 1     0 0     0 0     0 0     0 0     0 0   -0.817600    0.045800   -0.593200     1XA   0  0.46430  0.46430 PYRR H1      1
  25     1 1     3 1     5 1     0 0     0 0     0 0   -0.013300    0.072200   -0.003800     1XA   0 -0.73890 -0.73890 PYRR N2      2
   2     2 1     4 2     7 1     0 0     0 0     0 0    1.277500    0.062200   -0.431800     1XA   0  0.02090  0.02090 PYRR C3      3
   2     3 2     6 1     8 1     0 0     0 0     0 0    2.091800    0.108500    0.656400     1XA   0 -0.26980 -0.26980 PYRR C4      4
   2     2 1     6 2     9 1     0 0     0 0     0 0   -0.034700    0.124500    1.355000     1XA   0  0.02060  0.02060 PYRR C5      5
   2     4 1     5 2    10 1     0 0     0 0     0 0    1.248400    0.148500    1.804800     1XA   0 -0.26960 -0.26960 PYRR C6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.511300    0.023000   -1.475500     1XA   0  0.19370  0.19370 PYRR H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.163200    0.113500    0.643400     1XA   0  0.18350  0.18350 PYRR H8      8
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.960900    0.140300    1.891000     1XA   0  0.19290  0.19290 PYRR H9      9
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.557400    0.189700    2.829900     1XA   0  0.18340  0.18340 PYRR H10    10
  16    12 1    13 1     0 0     0 0     0 0     0 0   -2.494300   -0.005300   -1.800900     2XA   0 -0.88330 -0.88330 H2O  O1     11
  42    11 1     0 0     0 0     0 0     0 0     0 0   -2.980600    0.740000   -2.126800     2XA   0  0.45120  0.45120 H2O  H2     12
  42    11 1     0 0     0 0     0 0     0 0     0 0   -2.971400   -0.775900   -2.078000     2XA   0  0.45120  0.45120 H2O  H3     13
   11    HB15A METHYL AMMONIUM... OH2 DIMER 
   3     2 1     3 1     4 1     5 1     0 0     0 0    0.000000    0.010800    0.005300     1XA   0 -0.37290 -0.37290 NC02 C1      1
  32     1 1     6 1     7 1     8 1     0 0     0 0   -0.004300    0.008300    1.503500     1XA   0 -0.88980 -0.88980 NC02 N2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.025000    0.013800   -0.328800     1XA   0  0.25730  0.25730 NC02 H3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.499900   -0.881900   -0.334600     1XA   0  0.25730  0.25730 NC02 H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.515500    0.890800   -0.344500     1XA   0  0.25590  0.25590 NC02 H5      5
  44     2 1     0 0     0 0     0 0     0 0     0 0    0.454900    0.827000    1.875500     1XA   0  0.45520  0.45520 NC02 H6      6
  44     2 1     0 0     0 0     0 0     0 0     0 0   -0.945100    0.004800    1.870200     1XA   0  0.45510  0.45510 NC02 H7      7
  44     2 1     0 0     0 0     0 0     0 0     0 0    0.480100   -0.818800    1.870400     1XA   0  0.53330  0.53330 NC02 H8      8
  16    10 1    11 1     0 0     0 0     0 0     0 0    1.356000   -2.313300    2.324100     2XA   0 -0.91900 -0.91900 H2O  O1      9
  42     9 1     0 0     0 0     0 0     0 0     0 0    0.971900   -3.160100    2.522400     2XA   0  0.48380  0.48380 H2O  H2     10
  42     9 1     0 0     0 0     0 0     0 0     0 0    2.281700   -2.391200    2.526500     2XA   0  0.48380  0.48380 H2O  H3     11
   10    HB16A OHH...(-)O2CCH3 DIMER, BIDENTATE 
  41     2 1     0 0     0 0     0 0     0 0     0 0    1.012600    0.063100   -0.378800     1XA   0  0.13200  0.13200 AN02 H1      1
   3     1 1     3 1     6 1     7 1     0 0     0 0    0.000400    0.021900    0.008400     1XA   0 -0.54850 -0.54850 AN02 C2      2
   2     2 1     4 2     5 1     0 0     0 0     0 0   -0.022800    0.021000    1.550900     1XA   0  0.74930  0.74930 AN02 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.074000    0.067900    2.119400     1XA   0 -0.75730 -0.75730 AN02 O4      4
  18     3 1     0 0     0 0     0 0     0 0     0 0   -1.152100   -0.026900    2.057500     1XA   0 -0.76020 -0.76020 AN02 O5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.493700   -0.872400   -0.363900     1XA   0  0.13010  0.13010 AN02 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.564400    0.873300   -0.363900     1XA   0  0.13010  0.13010 AN02 H7      7
  16     9 1    10 1     0 0     0 0     0 0     0 0   -0.123300    0.017400    4.751000     2XA   0 -0.99530 -0.99530 H2O  O1      8
  42     8 1     0 0     0 0     0 0     0 0     0 0   -0.816400   -0.012100    4.093300     2XA   0  0.46120  0.46120 H2O  H2      9
  42     8 1     0 0     0 0     0 0     0 0     0 0    0.617200    0.049000    4.148100     2XA   0  0.45850  0.45850 H2O  H3     10
   14    HB17A HOH...PYRIDINE DIMER
   2     2 2     5 1     7 1     0 0     0 0     0 0    0.805800    0.876800    0.047700     1XA   0  0.08320  0.08320 PYRI C1      1
   2     1 2     6 1     8 1     0 0     0 0     0 0   -0.553400    1.135800   -0.001100     1XA   0 -0.26090 -0.26090 PYRI C2      2
   2     4 1     6 2     9 1     0 0     0 0     0 0   -0.903600   -1.220800    0.010400     1XA   0 -0.26900 -0.26900 PYRI C3      3
   2     3 1     5 2    10 1     0 0     0 0     0 0    0.471500   -1.366900    0.058800     1XA   0  0.09240  0.09240 PYRI C4      4
  25     1 1     4 2     0 0     0 0     0 0     0 0    1.310400   -0.345400    0.075900     1XA   0 -0.58340 -0.58340 PYRI N5      5
   2     2 1     3 2    11 1     0 0     0 0     0 0   -1.425000    0.061500   -0.020300     1XA   0 -0.13570 -0.13570 PYRI C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.520500    1.679700    0.066500     1XA   0  0.22750  0.22750 PYRI H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.911100    2.148200   -0.021900     1XA   0  0.21740  0.21740 PYRI H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.540800   -2.085300   -0.001800     1XA   0  0.21580  0.21580 PYRI H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.914800   -2.346600    0.085100     1XA   0  0.20800  0.20800 PYRI H10    10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -2.488000    0.219100   -0.057500     1XA   0  0.21920  0.21920 PYRI H11    11
  16    13 1    14 1     0 0     0 0     0 0     0 0    4.163300    0.616200    0.201900     2XA   0 -0.92280 -0.92280 H2O  O1     12
  42    12 1     0 0     0 0     0 0     0 0     0 0    3.378900    0.077500    0.257700     2XA   0  0.48590  0.48590 H2O  H2     13
  42    12 1     0 0     0 0     0 0     0 0     0 0    4.494600    0.479800   -0.674700     2XA   0  0.42230  0.42230 H2O  H3     14
   12    HB18A HOH...FURAN DIMER
  16     2 1     5 1     0 0     0 0     0 0     0 0   -0.009700   -0.003300   -0.010500     1XA   0 -0.56730 -0.56730 FURA O1      1
   2     1 1     3 2     6 1     0 0     0 0     0 0   -0.016200   -0.001700    1.338500     1XA   0  0.09920  0.09920 FURA C2      2
   2     2 2     4 1     7 1     0 0     0 0     0 0    1.234400    0.002800    1.813300     1XA   0 -0.27040 -0.27040 FURA C3      3
   2     3 1     5 2     8 1     0 0     0 0     0 0    2.095200    0.003300    0.656500     1XA   0 -0.27810 -0.27810 FURA C4      4
   2     1 1     4 2     9 1     0 0     0 0     0 0    1.279500   -0.001300   -0.403600     1XA   0  0.11780  0.11780 FURA C5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.980100   -0.007200    1.797500     1XA   0  0.24680  0.24680 FURA H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.526600    0.004200    2.842700     1XA   0  0.21610  0.21610 FURA H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.165300    0.006000    0.639300     1XA   0  0.21650  0.21650 FURA H8      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.450800   -0.003800   -1.457700     1XA   0  0.21950  0.21950 FURA H9      9
  16    11 1    12 1     0 0     0 0     0 0     0 0   -3.035300    0.053000   -0.049100     2XA   0 -0.89670 -0.89670 H2O  O1     10
  42    10 1     0 0     0 0     0 0     0 0     0 0   -3.231000    0.956300   -0.256700     2XA   0  0.43160  0.43160 H2O  H2     11
  42    10 1     0 0     0 0     0 0     0 0     0 0   -2.189000   -0.116500   -0.443500     2XA   0  0.46490  0.46490 H2O  H3     12
   12    HB19A HOH...THIOPHENE DIMER
  49     2 1     3 1     0 0     0 0     0 0     0 0    0.683700    1.494800    0.436900     1XA   0  0.27670  0.27670 THIO S1      1
   2     1 1     4 2     6 1     0 0     0 0     0 0    0.034500    0.461600    1.657800     1XA   0 -0.41530 -0.41530 THIO C2      2
   2     1 1     5 2     7 1     0 0     0 0     0 0    1.893500    0.329200    0.038600     1XA   0 -0.41120 -0.41120 THIO C3      3
   2     2 2     5 1     8 1     0 0     0 0     0 0    0.713700   -0.698100    1.745000     1XA   0 -0.19110 -0.19110 THIO C4      4
   2     3 2     4 1     9 1     0 0     0 0     0 0    1.795900   -0.775100    0.800700     1XA   0 -0.17080 -0.17080 THIO C5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.806000    0.774800    2.242900     1XA   0  0.24290  0.24290 THIO H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.605100    0.530100   -0.736000     1XA   0  0.23930  0.23930 THIO H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.476100   -1.475600    2.446100     1XA   0  0.21900  0.21900 THIO H8      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.452300   -1.619600    0.712900     1XA   0  0.21780  0.21780 THIO H9      9
  16    11 1    12 1     0 0     0 0     0 0     0 0   -1.591800   -1.240900   -1.170400     2XA   0 -0.89180 -0.89180 H2O  O1     10
  42    10 1     0 0     0 0     0 0     0 0     0 0   -1.070300   -1.217100   -0.378900     2XA   0  0.44800  0.44800 H2O  H2     11
  42    10 1     0 0     0 0     0 0     0 0     0 0   -1.371000   -0.442800   -1.630400     2XA   0  0.43640  0.43640 H2O  H3     12
   15    HB20A HOH...PYRIDINE N-OXIDE DIMER    
   2     2 2     5 1     7 1     0 0     0 0     0 0   -0.006400   -0.013000    0.019800     1XA   0  0.07860  0.07860 PYRI C1      1
   2     1 2     6 1     8 1     0 0     0 0     0 0    0.005600    0.000200    1.397900     1XA   0 -0.26860 -0.26860 PYRI C2      2
   2     4 1     6 2     9 1     0 0     0 0     0 0    2.378500    0.006800    1.335100     1XA   0 -0.26490 -0.26490 PYRI C3      3
   2     3 1     5 2    10 1     0 0     0 0     0 0    2.310400   -0.007900   -0.039000     1XA   0  0.10140  0.10140 PYRI C4      4
  31     1 1     4 2    12 1     0 0     0 0     0 0    1.135400   -0.017000   -0.676600     1XA   0 -0.09520 -0.09520 PYRI N5      5
   2     2 1     3 2    11 1     0 0     0 0     0 0    1.209900    0.011200    2.077200     1XA   0 -0.14840 -0.14840 PYRI C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.896100   -0.028300   -0.575600     1XA   0  0.30490  0.30490 PYRI H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.932100    0.000500    1.920200     1XA   0  0.23900  0.23900 PYRI H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.342700    0.013900    1.806500     1XA   0  0.23560  0.23560 PYRI H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.161200   -0.012900   -0.687400     1XA   0  0.26200  0.26200 PYRI H10    10
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.238300    0.021400    3.150500     1XA   0  0.23050  0.23050 PYRI H11    11
  18     5 1     0 0     0 0     0 0     0 0     0 0    1.120100   -0.026100   -1.967800     1XA   0 -0.65790 -0.65790 PYRI O1     12
  16    14 1    15 1     0 0     0 0     0 0     0 0   -1.565600   -0.428000   -2.863700     2XA   0 -0.93500 -0.93500 H2O  O1     13
  42    13 1     0 0     0 0     0 0     0 0     0 0   -1.749100    0.307900   -3.431000     2XA   0  0.42400  0.42400 H2O  H2     14
  42    13 1     0 0     0 0     0 0     0 0     0 0   -0.617200   -0.409900   -2.735100     2XA   0  0.49420  0.49420 H2O  H3     15
   11    HB21A HOH...METHYL FORMATE (=O) DIMER
   2     2 1     4 2     5 1     0 0     0 0     0 0    0.004700   -0.000100   -0.003000     1XA   0  0.55720  0.55720 MEFR C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.016700   -0.008200    1.304100     1XA   0 -0.56230 -0.56230 MEFR O2      2
   3     2 1     6 1     7 1     8 1     0 0     0 0    1.284500    0.001400    1.957000     1XA   0 -0.21160 -0.21160 MEFR C3      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.956600    0.014900   -0.714900     1XA   0 -0.55410 -0.55410 MEFR O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.014000   -0.008800   -0.372600     1XA   0  0.18720  0.18720 MEFR H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.856400   -0.871100    1.680800     1XA   0  0.20300  0.20300 MEFR H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.837600    0.889300    1.692400     1XA   0  0.20360  0.20360 MEFR H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.065100   -0.008100    3.012000     1XA   0  0.19210  0.19210 MEFR H8      8
  16    10 1    11 1     0 0     0 0     0 0     0 0    3.886400    0.063400   -0.093600     2XA   0 -0.92600 -0.92600 H2O  O1      9
  42     9 1     0 0     0 0     0 0     0 0     0 0    4.450800    0.098300   -0.853000     2XA   0  0.42860  0.42860 H2O  H2     10
  42     9 1     0 0     0 0     0 0     0 0     0 0    2.998100    0.046300   -0.433000     2XA   0  0.48240  0.48240 H2O  H3     11
   11    HB21B HOH...METHYL FORMATE (-O-) DIM 
   2     2 1     4 2     5 1     0 0     0 0     0 0    0.014300   -0.007500   -0.021600     1XA   0  0.53330  0.53330 MEFR C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.001700   -0.009100    1.304000     1XA   0 -0.60100 -0.60100 MEFR O2      2
   3     2 1     6 1     7 1     8 1     0 0     0 0    1.264400    0.004000    1.955000     1XA   0 -0.19050 -0.19050 MEFR C3      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.990800    0.014500   -0.688100     1XA   0 -0.52160 -0.52160 MEFR O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.998800   -0.028600   -0.402000     1XA   0  0.21440  0.21440 MEFR H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.837900   -0.868200    1.678400     1XA   0  0.19160  0.19160 MEFR H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.814200    0.894800    1.689500     1XA   0  0.18950  0.18950 MEFR H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.053000   -0.005800    3.012500     1XA   0  0.18480  0.18480 MEFR H8      8
  16    10 1    11 1     0 0     0 0     0 0     0 0   -3.011300   -0.182000    1.302700     2XA   0 -0.89540 -0.89540 H2O  O1      9
  42     9 1     0 0     0 0     0 0     0 0     0 0   -3.457800    0.600000    1.597000     2XA   0  0.43370  0.43370 H2O  H2     10
  42     9 1     0 0     0 0     0 0     0 0     0 0   -2.182100   -0.194500    1.763900     2XA   0  0.46130  0.46130 H2O  H3     11
    7    HB22A HOH...FORMALDEHYDE DIMER
   2     2 2     3 1     4 1     0 0     0 0     0 0    0.001300   -0.000900   -0.007000     1XA   0  0.13140  0.13140 FORM C1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -0.004000    0.000800    1.181900     1XA   0 -0.44980 -0.44980 FORM O2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.927900   -0.010400   -0.576600     1XA   0  0.17760  0.17760 FORM H3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.925900    0.006800   -0.580200     1XA   0  0.15410  0.15410 FORM H4      4
  16     6 1     7 1     0 0     0 0     0 0     0 0    2.949300    0.010100    1.259100     2XA   0 -0.91290 -0.91290 H2O  O1      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    3.342600   -0.716000    1.722600     2XA   0  0.42990  0.42990 H2O  H2      6
  42     5 1     0 0     0 0     0 0     0 0     0 0    2.061500    0.074900    1.593100     2XA   0  0.46970  0.46970 H2O  H3      7
   13    HB23A HOH...ACETONE DIMER 
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000500    0.013000   -0.000600     1XA   0 -0.57850 -0.57850 ACET C1      1
   2     1 1     3 1     4 2     0 0     0 0     0 0    0.005300    0.002900    1.510900     1XA   0  0.54000  0.54000 ACET C2      2
   3     2 1     8 1     9 1    10 1     0 0     0 0    1.354600   -0.005300    2.191600     1XA   0 -0.59910 -0.59910 ACET C3      3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -1.018200   -0.000600    2.131200     1XA   0 -0.54730 -0.54730 ACET O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.583600   -0.817300   -0.387300     1XA   0  0.18750  0.18750 ACET H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.014600   -0.051200   -0.366300     1XA   0  0.21070  0.21070 ACET H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.460300    0.926800   -0.365900     1XA   0  0.18910  0.18910 ACET H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.972100    0.805400    1.816800     1XA   0  0.18210  0.18210 ACET H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.236600    0.084700    3.261700     1XA   0  0.24000  0.24000 ACET H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.871100   -0.933400    1.962700     1XA   0  0.19040  0.19040 ACET H10    10
  16    12 1    13 1     0 0     0 0     0 0     0 0   -0.690500   -0.040400    5.091900     2XA   0 -0.91990 -0.91990 H2O  O1     11
  42    11 1     0 0     0 0     0 0     0 0     0 0   -1.138600    0.723000    5.428300     2XA   0  0.42560  0.42560 H2O  H2     12
  42    11 1     0 0     0 0     0 0     0 0     0 0   -0.963200   -0.111500    4.182500     2XA   0  0.47920  0.47920 H2O  H3     13
    8    HB24A HOH...FCH3 DIMER
   3     2 1     3 1     4 1     5 1     0 0     0 0    0.010600    0.035400   -0.032400     1XA   0 -0.08650 -0.08650 CH3F C1      1
  56     1 1     0 0     0 0     0 0     0 0     0 0    0.027900    0.020000    1.344000     1XA   0 -0.40910 -0.40910 CH3F F2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.485500   -0.859400   -0.379500     1XA   0  0.16480  0.16480 CH3F H3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.031100    0.058900   -0.386900     1XA   0  0.16280  0.16280 CH3F H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.524700    0.914200   -0.357700     1XA   0  0.18510  0.18510 CH3F H5      5
  16     7 1     8 1     0 0     0 0     0 0     0 0   -1.759900    2.312300    1.776200     2XA   0 -0.90570 -0.90570 H2O  O1      6
  42     6 1     0 0     0 0     0 0     0 0     0 0   -1.249400    1.525800    1.921800     2XA   0  0.45840  0.45840 H2O  H2      7
  42     6 1     0 0     0 0     0 0     0 0     0 0   -1.348100    2.982700    2.303300     2XA   0  0.43020  0.43020 H2O  H3      8
   10    HB25A FORMAMIDINE...WATER CYCLIC DIMER
  25     2 1     5 1     6 1     0 0     0 0     0 0   -0.001900    0.036200    0.002100     1XA   0 -0.89150 -0.89150 IM01 N1      1
   2     1 1     3 2     7 1     0 0     0 0     0 0    0.002700    0.011200    1.358200     1XA   0  0.34840  0.34840 IM01 C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    1.061700   -0.016700    2.045100     1XA   0 -0.75890 -0.75890 IM01 N3      3
  43     3 1     0 0     0 0     0 0     0 0     0 0    0.862600   -0.079400    3.024100     1XA   0  0.33590  0.33590 IM01 H4      4
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.870800    0.235200   -0.445700     1XA   0  0.43040  0.43040 IM01 H5      5
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.820000    0.361900   -0.458400     1XA   0  0.37320  0.37320 IM01 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.989100   -0.016500    1.792700     1XA   0  0.16980  0.16980 IM01 H7      7
  16     9 1    10 1     0 0     0 0     0 0     0 0    3.025900    0.473700   -0.076200     2XA   0 -0.92800 -0.92800 H2O  O1      8
  42     8 1     0 0     0 0     0 0     0 0     0 0    3.528800   -0.316400   -0.218900     2XA   0  0.42840  0.42840 H2O  H2      9
  42     8 1     0 0     0 0     0 0     0 0     0 0    2.646400    0.375700    0.797700     2XA   0  0.49250  0.49250 H2O  H3     10
    8    HB26A HOH...FORMALDEHYDEIMIME DIMER
  25     2 2     3 1     0 0     0 0     0 0     0 0   -0.014000    0.022400   -0.007900     1XA   0 -0.61880 -0.61880 IM03 N1      1
   2     1 2     4 1     5 1     0 0     0 0     0 0   -0.010400    0.035200    1.243900     1XA   0 -0.08410 -0.08410 IM03 C2      2
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.914800    0.017500   -0.392900     1XA   0  0.34820  0.34820 IM03 H3      3
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.886600    0.037900    1.850400     1XA   0  0.16530  0.16530 IM03 H4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.952600    0.045400    1.767900     1XA   0  0.20370  0.20370 IM03 H5      5
  16     7 1     8 1     0 0     0 0     0 0     0 0   -2.999000    0.167100   -0.225600     2XA   0 -0.92310 -0.92310 H2O  O1      6
  42     6 1     0 0     0 0     0 0     0 0     0 0   -3.300900   -0.669500   -0.550500     2XA   0  0.42270  0.42270 H2O  H2      7
  42     6 1     0 0     0 0     0 0     0 0     0 0   -2.071700    0.199900   -0.444000     2XA   0  0.48610  0.48610 H2O  H3      8
   12    HB27A GUANIDINE...OHH DIMER 
  25     2 1     5 1     6 1     0 0     0 0     0 0    0.003800    0.003900   -0.002400     1XA   0 -0.91320 -0.91320 IM05 N1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    0.003400    0.006200    1.377200     1XA   0  0.69800  0.69800 IM05 C2      2
  25     2 2     7 1     0 0     0 0     0 0     0 0    0.992100    0.005800    2.157600     1XA   0 -0.73730 -0.73730 IM05 N3      3
  25     2 1     8 1     9 1     0 0     0 0     0 0   -1.290700   -0.002000    1.903500     1XA   0 -0.90630 -0.90630 IM05 N4      4
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.892000    0.170000   -0.422500     1XA   0  0.36530  0.36530 IM05 H5      5
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.731900    0.534300   -0.425800     1XA   0  0.41780  0.41780 IM05 H6      6
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.861100    0.099100    1.665700     1XA   0  0.31050  0.31050 IM05 H7      7
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.261000   -0.165100    2.889200     1XA   0  0.38810  0.38810 IM05 H8      8
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.889300   -0.661800    1.447200     1XA   0  0.37630  0.37630 IM05 H9      9
  16    11 1    12 1     0 0     0 0     0 0     0 0   -2.432700    1.967900   -0.059200     2XA   0 -0.91250 -0.91250 H2O  O1     10
  42    10 1     0 0     0 0     0 0     0 0     0 0   -2.281500    1.645700    0.824800     2XA   0  0.47620  0.47620 H2O  H2     11
  42    10 1     0 0     0 0     0 0     0 0     0 0   -2.340200    2.909800   -0.016000     2XA   0  0.43700  0.43700 H2O  H3     12
   13    HB28A GUANIDINIUM CATION...OHH DIMER
   2     2 2     3 1     4 1     0 0     0 0     0 0    0.002000    0.001300    0.006500     1XA   0  1.00590  1.00590 NC06 C1      1
  31     1 2     5 1     6 1     0 0     0 0     0 0   -0.001500   -0.000600    1.331900     1XA   0 -0.91030 -0.91030 NC06 N2      2
  25     1 1     7 1     8 1     0 0     0 0     0 0    1.142900    0.002100   -0.657300     1XA   0 -0.93310 -0.93310 NC06 N3      3
  25     1 1     9 1    10 1     0 0     0 0     0 0   -1.135400    0.002400   -0.663200     1XA   0 -0.93310 -0.93310 NC06 N4      4
  44     2 1     0 0     0 0     0 0     0 0     0 0    0.845900   -0.001200    1.854900     1XA   0  0.44030  0.44030 NC06 H5      5
  44     2 1     0 0     0 0     0 0     0 0     0 0   -0.851600   -0.001300    1.850500     1XA   0  0.44030  0.44030 NC06 H6      6
  43     3 1     0 0     0 0     0 0     0 0     0 0    2.019900    0.001000   -0.186700     1XA   0  0.43360  0.43360 NC06 H7      7
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.134300    0.003700   -1.658900     1XA   0  0.48700  0.48700 NC06 H8      8
  43     4 1     0 0     0 0     0 0     0 0     0 0   -2.014900    0.001600   -0.197300     1XA   0  0.43360  0.43360 NC06 H9      9
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.121600    0.003700   -1.664800     1XA   0  0.48700  0.48700 NC06 H10    10
  16    12 1    13 1     0 0     0 0     0 0     0 0    0.011600    0.008700   -3.404900     2XA   0 -0.91070 -0.91070 H2O  O1     11
  42    11 1     0 0     0 0     0 0     0 0     0 0    0.013400    0.769300   -3.975900     2XA   0  0.47970  0.47970 H2O  H2     12
  42    11 1     0 0     0 0     0 0     0 0     0 0    0.013100   -0.747700   -3.981400     2XA   0  0.47980  0.47980 H2O  H3     13
   17    HB29A ANILINE...OHH DIMER
   2     2 1     6 2     7 1     0 0     0 0     0 0   -0.021200    0.010700   -0.087600     1XA   0  0.30520  0.30520 ANIL C1      1
   2     1 1     3 2     8 1     0 0     0 0     0 0   -0.086100    0.024100    1.305800     1XA   0 -0.26260 -0.26260 ANIL C2      2
   2     2 2     4 1     9 1     0 0     0 0     0 0    1.071200   -0.002500    2.062400     1XA   0 -0.17780 -0.17780 ANIL C3      3
   2     3 1     5 2    10 1     0 0     0 0     0 0    2.317800   -0.044800    1.458100     1XA   0 -0.23670 -0.23670 ANIL C4      4
   2     4 2     6 1    11 1     0 0     0 0     0 0    2.384300   -0.058200    0.074100     1XA   0 -0.17810 -0.17810 ANIL C5      5
   2     1 2     5 1    12 1     0 0     0 0     0 0    1.233900   -0.030700   -0.693500     1XA   0 -0.25890 -0.25890 ANIL C6      6
  25     1 1    13 1    14 1     0 0     0 0     0 0   -1.181800    0.087300   -0.850200     1XA   0 -0.93280 -0.93280 ANIL N7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.048400    0.058300    1.785200     1XA   0  0.18800  0.18800 ANIL H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.996200    0.009100    3.136100     1XA   0  0.19030  0.19030 ANIL H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.214400   -0.066100    2.050600     1XA   0  0.18890  0.18890 ANIL H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.341400   -0.090400   -0.417000     1XA   0  0.19370  0.19370 ANIL H11    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.303600   -0.034600   -1.768000     1XA   0  0.18750  0.18750 ANIL H12    12
  43     7 1     0 0     0 0     0 0     0 0     0 0   -2.007000   -0.245100   -0.394900     1XA   0  0.42060  0.42060 ANIL H13    13
  43     7 1     0 0     0 0     0 0     0 0     0 0   -1.096300   -0.285300   -1.770800     1XA   0  0.35230  0.35230 ANIL H14    14
  16    16 1    17 1     0 0     0 0     0 0     0 0   -3.688500   -0.969200    0.822900     2XA   0 -0.87430 -0.87430 H2O  O1     15
  42    15 1     0 0     0 0     0 0     0 0     0 0   -4.273700   -0.340100    1.222900     2XA   0  0.44730  0.44730 H2O  H2     16
  42    15 1     0 0     0 0     0 0     0 0     0 0   -3.582500   -1.667500    1.454900     2XA   0  0.44720  0.44720 H2O  H3     17
   17    HB29B HOH...ANILINE DIMER
   2     2 1     6 2     7 1     0 0     0 0     0 0    0.093800    0.278500    0.048400     1XA   0  0.27900  0.27900 ANIL C1      1
   2     1 1     3 2     8 1     0 0     0 0     0 0    0.071000    0.138300    1.431700     1XA   0 -0.24950 -0.24950 ANIL C2      2
   2     2 2     4 1     9 1     0 0     0 0     0 0    1.236000   -0.145800    2.122600     1XA   0 -0.18230 -0.18230 ANIL C3      3
   2     3 1     5 2    10 1     0 0     0 0     0 0    2.439300   -0.292900    1.451900     1XA   0 -0.22610 -0.22610 ANIL C4      4
   2     4 2     6 1    11 1     0 0     0 0     0 0    2.460900   -0.149700    0.074100     1XA   0 -0.18220 -0.18220 ANIL C5      5
   2     1 2     5 1    12 1     0 0     0 0     0 0    1.301300    0.134300   -0.626100     1XA   0 -0.24960 -0.24960 ANIL C6      6
  25     1 1    13 1    14 1     0 0     0 0     0 0   -1.078200    0.620200   -0.652800     1XA   0 -0.91950 -0.91950 ANIL N7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.856800    0.256500    1.964800     1XA   0  0.20020  0.20020 ANIL H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.199800   -0.252800    3.192300     1XA   0  0.20410  0.20410 ANIL H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.341600   -0.514400    1.991800     1XA   0  0.20020  0.20020 ANIL H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.385800   -0.259800   -0.463800     1XA   0  0.20410  0.20410 ANIL H11    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.331900    0.249100   -1.696000     1XA   0  0.20000  0.20000 ANIL H12    12
  43     7 1     0 0     0 0     0 0     0 0     0 0   -1.912800    0.305000   -0.202200     1XA   0  0.37010  0.37010 ANIL H13    13
  43     7 1     0 0     0 0     0 0     0 0     0 0   -1.075400    0.306100   -1.601600     1XA   0  0.37000  0.37000 ANIL H14    14
  16    16 1    17 1     0 0     0 0     0 0     0 0   -1.710800    3.638300   -1.000400     2XA   0 -0.92600 -0.92600 H2O  O1     15
  42    15 1     0 0     0 0     0 0     0 0     0 0   -1.014000    4.129800   -0.588500     2XA   0  0.42270  0.42270 H2O  H2     16
  42    15 1     0 0     0 0     0 0     0 0     0 0   -1.479200    2.722300   -0.876000     2XA   0  0.48480  0.48480 H2O  H3     17
   12    HB30A HOH...O(CH3)2 DIMER
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.008000    0.015200    0.006300     1XA   0  0.15150  0.15150 DIME H1      1
   3     1 1     3 1     4 1     5 1     0 0     0 0   -0.008000   -0.009800    1.093300     1XA   0 -0.16390 -0.16390 DIME C2      2
  41     2 1     0 0     0 0     0 0     0 0     0 0    1.008300   -0.002500    1.461300     1XA   0  0.18120  0.18120 DIME H3      3
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.494900   -0.927300    1.414800     1XA   0  0.14880  0.14880 DIME H4      4
  16     2 1     6 1     0 0     0 0     0 0     0 0   -0.655000    1.111400    1.615300     1XA   0 -0.62050 -0.62050 DIME O5      5
   3     5 1     7 1     8 1     9 1     0 0     0 0   -1.989700    1.237900    1.219700     1XA   0 -0.17270 -0.17270 DIME C6      6
  41     6 1     0 0     0 0     0 0     0 0     0 0   -2.074600    1.296000    0.137400     1XA   0  0.15140  0.15140 DIME H7      7
  41     6 1     0 0     0 0     0 0     0 0     0 0   -2.582500    0.397900    1.573700     1XA   0  0.14930  0.14930 DIME H8      8
  41     6 1     0 0     0 0     0 0     0 0     0 0   -2.369100    2.152200    1.652000     1XA   0  0.19270  0.19270 DIME H9      9
  16    11 1    12 1     0 0     0 0     0 0     0 0    0.065900    3.917000    2.151400     2XA   0 -0.92190 -0.92190 H2O  O1     10
  42    10 1     0 0     0 0     0 0     0 0     0 0    0.183700    3.945600    3.090400     2XA   0  0.42350  0.42350 H2O  H2     11
  42    10 1     0 0     0 0     0 0     0 0     0 0    0.010100    2.992200    1.934800     2XA   0  0.48050  0.48050 H2O  H3     12
    6    HB31A SHH...OHH DIMER 
  49     2 1     3 1     0 0     0 0     0 0     0 0   -0.020800   -0.159100   -0.005300     1XA   0 -0.28050 -0.28050 RS01 S1      1
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.147700   -0.360000    1.299800     1XA   0  0.10510  0.10510 RS01 H2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.304400   -0.094800    0.019600     1XA   0  0.15960  0.15960 RS01 H3      3
  16     5 1     6 1     0 0     0 0     0 0     0 0    3.590400    0.042400   -0.125100     2XA   0 -0.87150 -0.87150 H2O  O1      4
  42     4 1     0 0     0 0     0 0     0 0     0 0    3.993600    0.864000   -0.371500     2XA   0  0.44360  0.44360 H2O  H2      5
  42     4 1     0 0     0 0     0 0     0 0     0 0    4.068600   -0.630300   -0.591000     2XA   0  0.44360  0.44360 H2O  H3      6
   12    HB32A HOH...S(CH3)2 DIMER
  49     2 1     3 1     0 0     0 0     0 0     0 0    0.030400   -0.091000    0.019600     1XA   0  0.07550  0.07550 SR03 S1      1
   3     1 1     4 1     5 1     6 1     0 0     0 0    0.028800   -0.163300    1.827100     1XA   0 -0.64260 -0.64260 SR03 C2      2
   3     1 1     7 1     8 1     9 1     0 0     0 0    1.806900   -0.047000   -0.312600     1XA   0 -0.63360 -0.63360 SR03 C3      3
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.006100   -0.193100    2.138300     1XA   0  0.23030  0.23030 SR03 H4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.503300    0.713200    2.250300     1XA   0  0.18680  0.18680 SR03 H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.533000   -1.054400    2.179600     1XA   0  0.18680  0.18680 SR03 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.937600   -0.002000   -1.385900     1XA   0  0.19820  0.19820 SR03 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.294900   -0.938600    0.060800     1XA   0  0.19030  0.19030 SR03 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.264300    0.828400    0.131200     1XA   0  0.19030  0.19030 SR03 H9      9
  16    11 1    12 1     0 0     0 0     0 0     0 0   -3.307600   -0.164500    0.604800     2XA   0 -0.87600 -0.87600 H2O  O1     10
  42    10 1     0 0     0 0     0 0     0 0     0 0   -2.996600   -0.891400    0.081400     2XA   0  0.44700  0.44700 H2O  H2     11
  42    10 1     0 0     0 0     0 0     0 0     0 0   -3.015000    0.609700    0.142200     2XA   0  0.44710  0.44710 H2O  H3     12
   13    HB33A OHH...CH3SSCH3 CYCLIC DIMER
  49     2 1     3 1     0 0     0 0     0 0     0 0    0.055200   -0.112600    0.073400     1XA   0 -0.00970 -0.00970 MESS S1      1
  49     1 1     4 1     0 0     0 0     0 0     0 0    0.069500   -0.055600    2.126000     1XA   0  0.03430  0.03430 MESS S2      2
   3     1 1     8 1     9 1    10 1     0 0     0 0    1.815000   -0.191900   -0.364100     1XA   0 -0.63370 -0.63370 MESS C3      3
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.319600    1.705200    2.501000     1XA   0 -0.65710 -0.65710 MESS C4      4
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.239600    1.795000    3.577700     1XA   0  0.20250  0.20250 MESS H5      5
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.440100    2.309700    2.028800     1XA   0  0.24410  0.24410 MESS H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.303300    2.033700    2.195100     1XA   0  0.19280  0.19280 MESS H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.859900   -0.283700   -1.442500     1XA   0  0.20440  0.20440 MESS H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.277200   -1.056900    0.089200     1XA   0  0.21380  0.21380 MESS H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.335700    0.706500   -0.064200     1XA   0  0.20000  0.20000 MESS H10    10
  16    12 1    13 1     0 0     0 0     0 0     0 0   -1.968000    2.951000    0.015400     2XA   0 -0.88750 -0.88750 H2O  O1     11
  42    11 1     0 0     0 0     0 0     0 0     0 0   -1.413500    2.278100   -0.359400     2XA   0  0.46060  0.46060 H2O  H2     12
  42    11 1     0 0     0 0     0 0     0 0     0 0   -2.817700    2.544700    0.120200     2XA   0  0.43540  0.43540 H2O  H3     13
   16    HB34A HOH...SHC6H5 DIMER
   2     2 1     3 2     4 1     0 0     0 0     0 0    0.003400   -0.001500   -0.008600     1XA   0 -0.22210 -0.22210 SR07 C1      1
   2     1 1     5 2     6 1     0 0     0 0     0 0    0.000500   -0.012000    1.380900     1XA   0 -0.17640 -0.17640 SR07 C2      2
   2     1 2     7 1     8 1     0 0     0 0     0 0    1.212200    0.008600   -0.693400     1XA   0 -0.17540 -0.17540 SR07 C3      3
  49     1 1     9 1     0 0     0 0     0 0     0 0   -1.542800   -0.066300   -0.913500     1XA   0 -0.02350 -0.02350 SR07 S1      4
   2     2 2    10 1    11 1     0 0     0 0     0 0    1.197600    0.007400    2.079400     1XA   0 -0.20090 -0.20090 SR07 C5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.933500   -0.035900    1.910500     1XA   0  0.22900  0.22900 SR07 H6      6
   2     3 1    10 2    12 1     0 0     0 0     0 0    2.408500    0.027400    0.006800     1XA   0 -0.20220 -0.20220 SR07 C7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.215000    0.001200   -1.767300     1XA   0  0.22950  0.22950 SR07 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.761700    1.240300   -1.004300     1XA   0  0.11230  0.11230 SR07 H9      9
   2     5 1     7 2    13 1     0 0     0 0     0 0    2.402600    0.029900    1.393500     1XA   0 -0.21160 -0.21160 SR07 C10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.188000    0.002100    3.154300     1XA   0  0.21700  0.21700 SR07 H11    11
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.340200    0.038100   -0.529400     1XA   0  0.21700  0.21700 SR07 H12    12
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.330800    0.045500    1.936000     1XA   0  0.21720  0.21720 SR07 H13    13
  16    15 1    16 1     0 0     0 0     0 0     0 0    1.448900   -3.620000    0.816800     2XA   0 -0.88620 -0.88620 H2O  O1     14
  42    14 1     0 0     0 0     0 0     0 0     0 0    0.611300   -3.515000    0.386900     2XA   0  0.43270  0.43270 H2O  H2     15
  42    14 1     0 0     0 0     0 0     0 0     0 0    1.756800   -2.736900    0.971300     2XA   0  0.44360  0.44360 H2O  H3     16
   24    HB35A T-NMA dimer, parallel 
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.054400   -0.053000    0.044500     1XA   0 -0.58710 -0.58710 TNMA C1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    0.033100   -0.096400    1.558900     1XA   0  0.73490  0.73490 TNMA C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    1.053200   -0.133100    2.198800     1XA   0 -0.62600 -0.62600 TNMA O3      3
  25     2 1     5 1     6 1     0 0     0 0     0 0   -1.184700   -0.095200    2.129900     1XA   0 -0.83570 -0.83570 TNMA N4      4
   3     4 1    10 1    11 1    12 1     0 0     0 0   -1.331100   -0.080800    3.566400     1XA   0 -0.26530 -0.26530 TNMA C5      5
  43     4 1     0 0     0 0     0 0     0 0     0 0   -2.001100   -0.024600    1.561100     1XA   0  0.46420  0.46420 TNMA H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.933600   -0.049800   -0.397700     1XA   0  0.18440  0.18440 TNMA H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.587900    0.837900   -0.266100     1XA   0  0.19580  0.19580 TNMA H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.612000   -0.908900   -0.317800     1XA   0  0.19080  0.19080 TNMA H9      9
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.898200    0.813100    4.000700     1XA   0  0.17810  0.17810 TNMA H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.386700   -0.109200    3.804100     1XA   0  0.15730  0.15730 TNMA H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.845400   -0.938800    4.014500     1XA   0  0.17970  0.17970 TNMA H12    12
   3    14 1    19 1    20 1    21 1     0 0     0 0   -4.142900   -2.472200    0.804700     1XA   0 -0.58570 -0.58570 TNMA C11    13
   2    13 1    15 2    16 1     0 0     0 0     0 0   -4.351400   -1.155800    0.090400     1XA   0  0.75560  0.75560 TNMA C22    14
  15    14 2     0 0     0 0     0 0     0 0     0 0   -3.702200   -0.175000    0.367400     1XA   0 -0.63860 -0.63860 TNMA O33    15
  25    14 1    17 1    18 1     0 0     0 0     0 0   -5.309800   -1.127600   -0.849300     1XA   0 -0.78120 -0.78120 TNMA N44    16
   3    16 1    22 1    23 1    24 1     0 0     0 0   -5.636500    0.087100   -1.568400     1XA   0 -0.27200 -0.27200 TNMA C55    17
  43    16 1     0 0     0 0     0 0     0 0     0 0   -5.834600   -1.950100   -1.031900     1XA   0  0.39050  0.39050 TNMA H66    18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -4.581100   -3.314900    0.284000     1XA   0  0.17300  0.17300 TNMA H77    19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -3.081500   -2.638300    0.930500     1XA   0  0.21870  0.21870 TNMA H88    20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -4.587600   -2.404200    1.791900     1XA   0  0.20860  0.20860 TNMA H99    21
  41    17 1     0 0     0 0     0 0     0 0     0 0   -4.762900    0.477300   -2.072900     1XA   0  0.19700  0.19700 TNMA H101   22
  41    17 1     0 0     0 0     0 0     0 0     0 0   -6.395600   -0.142300   -2.303600     1XA   0  0.17150  0.17150 TNMA H111   23
  41    17 1     0 0     0 0     0 0     0 0     0 0   -6.012800    0.848600   -0.897000     1XA   0  0.19160  0.19160 TNMA H121   24
   24    HB35B T-NMA ANTIPARALEL STACKED DIMER  
   3     2 1     7 1     8 1     9 1     0 0     0 0   -0.201269   -2.045470   -1.392330     1XA   0 -0.60250 -0.60250 TNMA C1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0   -0.331168   -1.922950    0.109390     1XA   0  0.76350  0.76350 TNMA C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.626806   -1.799550    0.827829     1XA   0 -0.63300 -0.63300 TNMA O3      3
  25     2 1     5 1     6 1     0 0     0 0     0 0   -1.599550   -1.973960    0.581917     1XA   0 -0.76400 -0.76400 TNMA N4      4
   3     4 1    10 1    11 1    12 1     0 0     0 0   -1.898290   -1.636800    1.956200     1XA   0 -0.28350 -0.28350 TNMA C5      5
  43     4 1     0 0     0 0     0 0     0 0     0 0   -2.328670   -1.837350   -0.080906     1XA   0  0.38030  0.38030 TNMA H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.379945   -1.070410   -1.832050     1XA   0  0.22200  0.22200 TNMA H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.802537   -2.364620   -1.634410     1XA   0  0.20010  0.20010 TNMA H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.916455   -2.748550   -1.804710     1XA   0  0.17250  0.17250 TNMA H9      9
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.850010   -0.566720    2.130120     1XA   0  0.17730  0.17730 TNMA H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.893800   -1.988630    2.195830     1XA   0  0.16450  0.16450 TNMA H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.188990   -2.127640    2.604960     1XA   0  0.20160  0.20160 TNMA H12    12
   3    14 1    19 1    20 1    21 1     0 0     0 0    0.727455    1.602730    1.557900     2XA   0 -0.59950 -0.59950 NMA2 C1     13
   2    13 1    15 2    16 1     0 0     0 0     0 0    0.451925    1.642780    0.072547     2XA   0  0.76020  0.76020 NMA2 C2     14
  15    14 2     0 0     0 0     0 0     0 0     0 0   -0.596855    1.269430   -0.390551     2XA   0 -0.63820 -0.63820 NMA2 O3     15
  25    14 1    17 1    18 1     0 0     0 0     0 0    1.452530    2.118020   -0.700098     2XA   0 -0.78100 -0.78100 NMA2 N4     16
   3    16 1    22 1    23 1    24 1     0 0     0 0    1.377780    2.103840   -2.143610     2XA   0 -0.27570 -0.27570 NMA2 C5     17
  43    16 1     0 0     0 0     0 0     0 0     0 0    2.335230    2.287560   -0.277650     2XA   0  0.38390  0.38390 NMA2 H6     18
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.563920    2.226460    1.851160     2XA   0  0.16050  0.16050 NMA2 H7     19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.161084    1.926410    2.083880     2XA   0  0.19730  0.19730 NMA2 H8     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.932491    0.575022    1.833340     2XA   0  0.24940  0.24940 NMA2 H9     21
  41    17 1     0 0     0 0     0 0     0 0     0 0    0.400693    2.439730   -2.457110     2XA   0  0.20430  0.20430 NMA2 H10    22
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.125630    2.778210   -2.540370     2XA   0  0.16770  0.16770 NMA2 H11    23
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.549130    1.112470   -2.551280     2XA   0  0.17230  0.17230 NMA2 H12    24
   12    HB36A HOH...N-MEFORMAMIDE DIMER
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.007500   -0.062100    0.006000     1XA   0 -0.59960 -0.59960 AM02 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.006900   -0.012700    1.206300     1XA   0  0.51990  0.51990 AM02 C2      2
  25     2 1     4 1     6 1     0 0     0 0     0 0    1.087800    0.075000    1.990500     1XA   0 -0.74210 -0.74210 AM02 N3      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    2.450200    0.055700    1.490000     1XA   0 -0.30360 -0.30360 AM02 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.925200   -0.026200    1.770400     1XA   0  0.15520  0.15520 AM02 H5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    0.943300    0.039900    2.973600     1XA   0  0.38640  0.38640 AM02 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.828900   -0.957100    1.407300     1XA   0  0.18290  0.18290 AM02 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.487600    0.517700    0.516700     1XA   0  0.23830  0.23830 AM02 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.081800    0.612600    2.169600     1XA   0  0.17410  0.17410 AM02 H9      9
  16    11 1    12 1     0 0     0 0     0 0     0 0    2.079300    0.381200   -2.037700     2XA   0 -0.92490 -0.92490 H2O  O1     10
  42    10 1     0 0     0 0     0 0     0 0     0 0    1.371700    0.097100   -1.466700     2XA   0  0.48880  0.48880 H2O  H2     11
  42    10 1     0 0     0 0     0 0     0 0     0 0    1.721700    1.108500   -2.527600     2XA   0  0.42470  0.42470 H2O  H3     12
   12    HB36B N-MEFORMAMIDE...OH2 DIMER
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.035900   -0.311400    0.034800     1XA   0 -0.58170 -0.58170 AM02 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.026200   -0.208300    1.229200     1XA   0  0.49710  0.49710 AM02 C2      2
  25     2 1     4 1     6 1     0 0     0 0     0 0    1.108700   -0.042900    2.000800     1XA   0 -0.78900 -0.78900 AM02 N3      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    2.435900    0.027800    1.433200     1XA   0 -0.27000 -0.27000 AM02 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.900700   -0.242100    1.804900     1XA   0  0.13740  0.13740 AM02 H5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    0.986200    0.031500    2.987300     1XA   0  0.45750  0.45750 AM02 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.680200   -0.881600    0.897500     1XA   0  0.18290  0.18290 AM02 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.521400    0.858600    0.743300     1XA   0  0.18310  0.18310 AM02 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.148100    0.163900    2.236200     1XA   0  0.16420  0.16420 AM02 H9      9
  16    11 1    12 1     0 0     0 0     0 0     0 0    0.504300    0.164700    5.020500     2XA   0 -0.88380 -0.88380 H2O  O1     10
  42    10 1     0 0     0 0     0 0     0 0     0 0    0.357600   -0.560500    5.612800     2XA   0  0.45110  0.45110 H2O  H2     11
  42    10 1     0 0     0 0     0 0     0 0     0 0    0.220600    0.943000    5.481100     2XA   0  0.45110  0.45110 H2O  H3     12
    6    HB37A HSH...SH2 DIMER
  49     2 1     3 1     0 0     0 0     0 0     0 0    0.352300   -0.195400    0.165800     1XA   0 -0.23200 -0.23200 RS01 S1      1
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.026900    0.438400    1.284400     1XA   0  0.11800  0.11800 RS01 H2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.149200    0.769700   -0.272900     1XA   0  0.11800  0.11800 RS01 H3      3
  49     5 1     6 1     0 0     0 0     0 0     0 0   -3.326700    0.482200   -2.351600     1XA   0 -0.24380 -0.24380 RS01 S11     4
  41     4 1     0 0     0 0     0 0     0 0     0 0   -3.502900   -0.771100   -2.748700     1XA   0  0.10910  0.10910 RS01 H22     5
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.249000    0.212300   -1.627200     1XA   0  0.13080  0.13080 RS01 H33     6
    6    HB38A HOH...SH2 DIMER
  49     2 1     3 1     0 0     0 0     0 0     0 0   -0.043400    0.022200    1.350400     1XA   0 -0.25090 -0.25090 RS01 S1      1
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.062200    0.034100    0.024400     1XA   0  0.12720  0.12720 RS01 H2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.279400    0.057400    1.437800     1XA   0  0.12720  0.12720 RS01 H3      3
  16     5 1     6 1     0 0     0 0     0 0     0 0   -0.303700   -3.730400    1.659800     2XA   0 -0.89530 -0.89530 H2O  O1      4
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.278500   -2.782800    1.619800     2XA   0  0.46230  0.46230 H2O  H2      5
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.971700   -3.936600    2.298800     2XA   0  0.42950  0.42950 H2O  H3      6
   12    HB39A CH3COOH...NH3 DIMER, BIDENTATE
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.004500    0.006100   -0.000300     1XA   0 -0.56640 -0.56640 ETHI C1      1
   2     1 1     3 1     4 2     0 0     0 0     0 0   -0.004200   -0.015900    1.504200     1XA   0  0.72770  0.72770 ETHI C2      2
  16     2 1     8 1     0 0     0 0     0 0     0 0    1.212000    0.000300    2.008400     1XA   0 -0.73920 -0.73920 ETHI O3      3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -0.995900   -0.044800    2.169200     1XA   0 -0.59010 -0.59010 ETHI O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.517700    0.895400   -0.348200     1XA   0  0.19720  0.19720 ETHI H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.550500   -0.852900   -0.373500     1XA   0  0.19720  0.19720 ETHI H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.008600   -0.007600   -0.373700     1XA   0  0.20100  0.20100 ETHI H7      7
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.168400   -0.014800    2.977500     1XA   0  0.54480  0.54480 ETHI H8      8
  26    10 1    11 1    12 1     0 0     0 0     0 0    0.699800   -0.051300    4.818000     2XA   0 -1.06330 -1.06330 NH3  N1      9
  43     9 1     0 0     0 0     0 0     0 0     0 0    0.904200   -0.866500    5.364900     2XA   0  0.35300  0.35300 NH3  H2     10
  43     9 1     0 0     0 0     0 0     0 0     0 0   -0.280100   -0.064000    4.599000     2XA   0  0.38510  0.38510 NH3  H3     11
  43     9 1     0 0     0 0     0 0     0 0     0 0    0.877200    0.751400    5.392300     2XA   0  0.35300  0.35300 NH3  H4     12
   13    HB40A IMIDAZOLIUM...OH2 DIMER 
  25     2 1     5 1     6 1     0 0     0 0     0 0    0.018700   -0.069600   -0.061900     1XA   0 -0.72610 -0.72610 IMID N1      1
   2     1 1     3 2    10 1     0 0     0 0     0 0    0.029900   -0.119300    1.246100     1XA   0  0.38970  0.38970 IMID C2      2
  31     2 2     4 1     9 1     0 0     0 0     0 0    1.282800   -0.139100    1.650300     1XA   0 -0.68760 -0.68760 IMID N3      3
   2     3 1     5 2     8 1     0 0     0 0     0 0    2.115600   -0.100200    0.550200     1XA   0  0.01960  0.01960 IMID C4      4
   2     1 1     4 2     7 1     0 0     0 0     0 0    1.316700   -0.056500   -0.526000     1XA   0  0.02040  0.02040 IMID C5      5
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.824000   -0.045100   -0.627700     1XA   0  0.54980  0.54980 IMID H6      6
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.545800   -0.017600   -1.567700     1XA   0  0.30210  0.30210 IMID H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.179000   -0.107300    0.641100     1XA   0  0.30580  0.30580 IMID H8      8
  44     3 1     0 0     0 0     0 0     0 0     0 0    1.575200   -0.176300    2.604400     1XA   0  0.46290  0.46290 IMID H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.831800   -0.140300    1.878100     1XA   0  0.32080  0.32080 IMID H10    10
  16    12 1    13 1     0 0     0 0     0 0     0 0   -2.413600   -0.006100   -1.484700     2XA   0 -0.91450 -0.91450 H2O  O1     11
  42    11 1     0 0     0 0     0 0     0 0     0 0   -2.863800    0.768300   -1.801200     2XA   0  0.47850  0.47850 H2O  H2     12
  42    11 1     0 0     0 0     0 0     0 0     0 0   -2.871500   -0.750500   -1.857100     2XA   0  0.47860  0.47860 H2O  H3     13
   11    HB41A FORMAMIDINIUM...OH2 DIMER
  31     2 2     4 1     5 1     0 0     0 0     0 0    0.000600    0.004500   -0.011600     1XA   0 -0.83080 -0.83080 NC08 N1      1
   2     1 2     3 1     6 1     0 0     0 0     0 0    0.013800   -0.005800    1.292500     1XA   0  0.46450  0.46450 NC08 C2      2
  25     2 1     7 1     8 1     0 0     0 0     0 0    1.071300   -0.009500    2.037600     1XA   0 -0.84990 -0.84990 NC08 N3      3
  44     1 1     0 0     0 0     0 0     0 0     0 0   -0.865300    0.006800   -0.507100     1XA   0  0.45770  0.45770 NC08 H4      4
  44     1 1     0 0     0 0     0 0     0 0     0 0    0.835200    0.010300   -0.561200     1XA   0  0.44740  0.44740 NC08 H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.931500   -0.011600    1.801700     1XA   0  0.31490  0.31490 NC08 H6      6
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.998300   -0.005300    1.664500     1XA   0  0.44090  0.44090 NC08 H7      7
  43     3 1     0 0     0 0     0 0     0 0     0 0    0.942300   -0.018000    3.037300     1XA   0  0.51420  0.51420 NC08 H8      8
  16    10 1    11 1     0 0     0 0     0 0     0 0   -0.248200   -0.031400    4.527100     2XA   0 -0.91260 -0.91260 H2O  O1      9
  42     9 1     0 0     0 0     0 0     0 0     0 0   -0.393300    0.722600    5.087400     2XA   0  0.47670  0.47670 H2O  H2     10
  42     9 1     0 0     0 0     0 0     0 0     0 0   -0.389600   -0.793100    5.077800     2XA   0  0.47680  0.47680 H2O  H3     11
   11    HB41B FORMAMIDINIUM...OH2 DIMER, CENTRAL (2 HB) 
  31     2 2     4 1     5 1     0 0     0 0     0 0   -0.019500   -0.006900   -0.001300     1XA   0 -0.84710 -0.84710 NC08 N1      1
   2     1 2     3 1     6 1     0 0     0 0     0 0   -0.007500    0.001500    1.297600     1XA   0  0.45980  0.45980 NC08 C2      2
  25     2 1     7 1     8 1     0 0     0 0     0 0    1.075800    0.003500    2.014600     1XA   0 -0.84700 -0.84700 NC08 N3      3
  44     1 1     0 0     0 0     0 0     0 0     0 0   -0.883200   -0.008400   -0.499700     1XA   0  0.45190  0.45190 NC08 H4      4
  44     1 1     0 0     0 0     0 0     0 0     0 0    0.840600   -0.012500   -0.520400     1XA   0  0.48850  0.48850 NC08 H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.951200    0.007000    1.810400     1XA   0  0.30460  0.30460 NC08 H6      6
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.979400   -0.001300    1.575400     1XA   0  0.48850  0.48850 NC08 H7      7
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.024000    0.010300    3.010400     1XA   0  0.45190  0.45190 NC08 H8      8
  16    10 1    11 1     0 0     0 0     0 0     0 0    2.916600   -0.015400   -0.291200     2XA   0 -0.91470 -0.91470 H2O  O1      9
  42     9 1     0 0     0 0     0 0     0 0     0 0    3.420600   -0.776100   -0.560700     2XA   0  0.48180  0.48180 H2O  H2     10
  42     9 1     0 0     0 0     0 0     0 0     0 0    3.423200    0.739800   -0.571200     2XA   0  0.48180  0.48180 H2O  H3     11
    9    HB42A FORMALDEHYDEIMINIUM...OH2 DIMER
  31     2 2     3 1     6 1     0 0     0 0     0 0    0.001800   -0.034100   -0.004300     1XA   0 -0.69830 -0.69830 NC13 N1      1
   2     1 2     4 1     5 1     0 0     0 0     0 0   -0.003400    0.029700    1.254500     1XA   0  0.01790  0.01790 NC13 C2      2
  44     1 1     0 0     0 0     0 0     0 0     0 0    0.885500   -0.032800   -0.518300     1XA   0  0.54840  0.54840 NC13 H3      3
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.933100    0.085500    1.778000     1XA   0  0.30930  0.30930 NC13 H4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.930100    0.028500    1.797900     1XA   0  0.30490  0.30490 NC13 H5      5
  44     1 1     0 0     0 0     0 0     0 0     0 0   -0.853300   -0.087300   -0.527500     1XA   0  0.46800  0.46800 NC13 H6      6
  16     8 1     9 1     0 0     0 0     0 0     0 0    2.610200   -0.001700   -0.936200     2XA   0 -0.91960 -0.91960 H2O  O1      7
  42     7 1     0 0     0 0     0 0     0 0     0 0    3.126200   -0.760100   -1.186900     2XA   0  0.48470  0.48470 H2O  H2      8
  42     7 1     0 0     0 0     0 0     0 0     0 0    3.081100    0.757500   -1.261800     2XA   0  0.48470  0.48470 H2O  H3      9
   11    HB43A VINYLAMINE...OH2 DIMER
  25     2 1     4 1     5 1     0 0     0 0     0 0    0.013000    0.002900   -0.009300     1XA   0 -0.89630 -0.89630 VINL N1      1
   2     1 1     3 2     6 1     0 0     0 0     0 0    0.005000   -0.001000    1.377600     1XA   0  0.11000  0.11000 VINL C2      2
   2     2 2     7 1     8 1     0 0     0 0     0 0    1.053800   -0.004100    2.185300     1XA   0 -0.48500 -0.48500 VINL C3      3
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.760800   -0.473800   -0.424200     1XA   0  0.41300  0.41300 VINL H4      4
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.881600   -0.269500   -0.418300     1XA   0  0.35080  0.35080 VINL H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.987800    0.048900    1.792400     1XA   0  0.17410  0.17410 VINL H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.924400    0.059300    3.249100     1XA   0  0.16350  0.16350 VINL H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.063300   -0.048000    1.812600     1XA   0  0.15320  0.15320 VINL H8      8
  16    10 1    11 1     0 0     0 0     0 0     0 0   -2.752600   -1.305600   -0.835300     2XA   0 -0.87590 -0.87590 H2O  O1      9
  42     9 1     0 0     0 0     0 0     0 0     0 0   -3.200400   -2.014000   -0.392900     2XA   0  0.44600  0.44600 H2O  H2     10
  42     9 1     0 0     0 0     0 0     0 0     0 0   -3.418700   -0.664200   -1.043100     2XA   0  0.44660  0.44660 H2O  H3     11
   10    HB44A T-VINYL ALCOHOL...OH2 DIMER
   2     2 2     4 1     5 1     0 0     0 0     0 0    0.014200    0.006900   -0.003600     1XA   0 -0.48020 -0.48020 VINL C1      1
   2     1 2     3 1     6 1     0 0     0 0     0 0   -0.007000    0.003000    1.313700     1XA   0  0.18300  0.18300 VINL C2      2
  16     2 1     7 1     0 0     0 0     0 0     0 0    1.103500   -0.019000    2.072600     1XA   0 -0.75360 -0.75360 VINL O3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.904900    0.024800   -0.557400     1XA   0  0.16580  0.16580 VINL H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.939900   -0.007500   -0.549100     1XA   0  0.17700  0.17700 VINL H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.936500    0.017400    1.858900     1XA   0  0.17030  0.17030 VINL H6      6
  42     3 1     0 0     0 0     0 0     0 0     0 0    0.870200   -0.017900    2.994600     1XA   0  0.51010  0.51010 VINL H7      7
  16     9 1    10 1     0 0     0 0     0 0     0 0    0.233800   -0.011800    4.821700     2XA   0 -0.88360 -0.88360 H2O  O1      8
  42     8 1     0 0     0 0     0 0     0 0     0 0    0.452300    0.741600    5.354500     2XA   0  0.45560  0.45560 H2O  H2      9
  42     8 1     0 0     0 0     0 0     0 0     0 0    0.424500   -0.775400    5.350700     2XA   0  0.45560  0.45560 H2O  H3     10
   10    HB44B HOH...T-VINYL ALCOHOL DIMER
   2     2 2     4 1     5 1     0 0     0 0     0 0    0.000900   -0.014500   -0.002500     1XA   0 -0.47170 -0.47170 VINL C1      1
   2     1 2     3 1     6 1     0 0     0 0     0 0   -0.004700    0.030000    1.310100     1XA   0  0.17030  0.17030 VINL C2      2
  16     2 1     7 1     0 0     0 0     0 0     0 0    1.144100    0.054600    2.042700     1XA   0 -0.73420 -0.73420 VINL O3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.927100   -0.001600   -0.541000     1XA   0  0.18330  0.18330 VINL H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.918800   -0.062100   -0.558300     1XA   0  0.21540  0.21540 VINL H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.913400    0.072400    1.884800     1XA   0  0.18230  0.18230 VINL H6      6
  42     3 1     0 0     0 0     0 0     0 0     0 0    0.969800   -0.136900    2.952300     1XA   0  0.46270  0.46270 VINL H7      7
  16     9 1    10 1     0 0     0 0     0 0     0 0    3.598000   -0.002600    0.264400     2XA   0 -0.91100 -0.91100 H2O  O1      8
  42     8 1     0 0     0 0     0 0     0 0     0 0    2.931000   -0.102600    0.933800     2XA   0  0.47650  0.47650 H2O  H2      9
  42     8 1     0 0     0 0     0 0     0 0     0 0    3.747400    0.930700    0.204400     2XA   0  0.42640  0.42640 H2O  H3     10
   17    HB45A METHYLETHYLAMINE OXIDE...OHH CYCLIC DIMER
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.003900    0.004000   -0.008300     1XA   0 -0.29300 -0.29300 NH20 C1      1
  32     1 1     3 1     5 1     6 1     0 0     0 0   -0.001600   -0.002900    1.460900     1XA   0 -0.28950 -0.28950 NH20 N1      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.363400    0.001000    2.032400     1XA   0 -0.13370 -0.13370 NH20 C3      3
   3     3 1    12 1    13 1    14 1     0 0     0 0    1.320900   -0.076000    3.548400     1XA   0 -0.50270 -0.50270 NH20 C4      4
  18     2 1     0 0     0 0     0 0     0 0     0 0   -0.723500    1.064100    1.918200     1XA   0 -0.67850 -0.67850 NH20 O1      5
  44     2 1     0 0     0 0     0 0     0 0     0 0   -0.465300   -0.848400    1.765800     1XA   0  0.41410  0.41410 NH20 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.543300   -0.851400   -0.398100     1XA   0  0.16480  0.16480 NH20 H1      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.024300   -0.015200   -0.333100     1XA   0  0.21140  0.21140 NH20 H3      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.463800    0.925500   -0.329800     1XA   0  0.20570  0.20570 NH20 H4      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.911600   -0.835900    1.610600     1XA   0  0.16420  0.16420 NH20 H5     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.818700    0.923500    1.701100     1XA   0  0.19940  0.19940 NH20 H6     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.333400   -0.087400    3.938100     1XA   0  0.16560  0.16560 NH20 H7     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.794600    0.777300    3.948700     1XA   0  0.22280  0.22280 NH20 H8     13
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.819900   -0.978600    3.883200     1XA   0  0.18020  0.18020 NH20 H9     14
  16    16 1    17 1     0 0     0 0     0 0     0 0   -2.219700   -0.884600    3.050700     2XA   0 -0.95190 -0.95190 H2O  O1     15
  42    15 1     0 0     0 0     0 0     0 0     0 0   -3.141400   -0.891700    2.834700     2XA   0  0.42740  0.42740 H2O  H2     16
  42    15 1     0 0     0 0     0 0     0 0     0 0   -1.903100    0.000300    2.832100     2XA   0  0.49370  0.49370 H2O  H3     17
   17    HB46A METHYLETHYLHYDROXYLAMINE...OH2 CYCLIC
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.036700   -0.018900   -0.034000     1XA   0 -0.26890 -0.26890 NH21 C1      1
  26     1 1     3 1     5 1     0 0     0 0     0 0   -0.013600    0.021700    1.415100     1XA   0 -0.31630 -0.31630 NH21 N1      2
   3     2 1     4 1     9 1    10 1     0 0     0 0    1.313000    0.007200    2.012900     1XA   0 -0.09660 -0.09660 NH21 C3      3
   3     3 1    11 1    12 1    13 1     0 0     0 0    1.260300    0.178300    3.523400     1XA   0 -0.48930 -0.48930 NH21 C4      4
  16     2 1    14 1     0 0     0 0     0 0     0 0   -0.660800   -1.153600    1.826300     1XA   0 -0.63400 -0.63400 NH21 O1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.569200   -0.895500   -0.397300     1XA   0  0.15760  0.15760 NH21 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.973500   -0.040500   -0.419400     1XA   0  0.18310  0.18310 NH21 H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.529500    0.875700   -0.396400     1XA   0  0.16020  0.16020 NH21 H3      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.826900   -0.918300    1.756500     1XA   0  0.15930  0.15930 NH21 H4      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.868100    0.827300    1.569600     1XA   0  0.16060  0.16060 NH21 H5     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.264000    0.184800    3.936400     1XA   0  0.16350  0.16350 NH21 H6     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.782500    1.117000    3.788200     1XA   0  0.14830  0.14830 NH21 H7     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.710600   -0.632100    3.984900     1XA   0  0.18590  0.18590 NH21 H8     13
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.473300   -0.851900    2.220600     1XA   0  0.48410  0.48410 NH21 H9     14
  16    16 1    17 1     0 0     0 0     0 0     0 0   -2.479200    0.921800    2.701500     2XA   0 -0.91000 -0.91000 H2O  O1     15
  42    15 1     0 0     0 0     0 0     0 0     0 0   -1.664800    1.171700    2.272300     2XA   0  0.47470  0.47470 H2O  H2     16
  42    15 1     0 0     0 0     0 0     0 0     0 0   -2.417300    1.246100    3.589700     2XA   0  0.43770  0.43770 H2O  H3     17
   11    HB47A T,T-OXALIC ACID...OHH CYCLIC DIMER  
  16     2 1     7 1     0 0     0 0     0 0     0 0    0.014700   -0.009400   -0.022900     1XA   0 -0.68140 -0.68140 CA08 O1      1
   2     1 1     3 1     6 2     0 0     0 0     0 0   -0.011600    0.001700    1.281800     1XA   0  0.70320  0.70320 CA08 C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.398300    0.004700    1.908100     1XA   0  0.70560  0.70560 CA08 C3      3
  16     3 1     8 1     0 0     0 0     0 0     0 0    1.469800    0.031200    3.198900     1XA   0 -0.71840 -0.71840 CA08 O4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.333900   -0.025100    1.176400     1XA   0 -0.55420 -0.55420 CA08 O5      5
  15     2 2     0 0     0 0     0 0     0 0     0 0   -1.003800    0.002900    1.928900     1XA   0 -0.55930 -0.55930 CA08 O6      6
  42     1 1     0 0     0 0     0 0     0 0     0 0    0.922500   -0.015300   -0.322800     1XA   0  0.50880  0.50880 CA08 H7      7
  42     4 1     0 0     0 0     0 0     0 0     0 0    0.623500    0.076000    3.665800     1XA   0  0.56200  0.56200 CA08 H8      8
  16    10 1    11 1     0 0     0 0     0 0     0 0   -0.805300    0.170100    4.756400     2XA   0 -0.90530 -0.90530 H2O  O1      9
  42     9 1     0 0     0 0     0 0     0 0     0 0   -1.480600    0.121700    4.089300     2XA   0  0.48380  0.48380 H2O  H2     10
  42     9 1     0 0     0 0     0 0     0 0     0 0   -0.994100   -0.507500    5.391900     2XA   0  0.45520  0.45520 H2O  H3     11
   11    HB47B CIS,CIS-OXALIC ACID...OHH CYCLIC DIMER
  16     2 1     7 1     0 0     0 0     0 0     0 0   -0.007300    0.040600   -0.001000     1XA   0 -0.65800 -0.65800 CA08 O1      1
   2     1 1     3 1     6 2     0 0     0 0     0 0    0.001200    0.015100    1.308900     1XA   0  0.70520  0.70520 CA08 C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.429900   -0.041000    1.862500     1XA   0  0.69830  0.69830 CA08 C3      3
  16     3 1     8 1     0 0     0 0     0 0     0 0    1.408600   -0.065000    3.176700     1XA   0 -0.67450 -0.67450 CA08 O4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.394400   -0.059100    1.185400     1XA   0 -0.49650 -0.49650 CA08 O5      5
  15     2 2     0 0     0 0     0 0     0 0     0 0   -0.958700    0.032500    2.000900     1XA   0 -0.52960 -0.52960 CA08 O6      6
  42     1 1     0 0     0 0     0 0     0 0     0 0   -0.910400    0.075200   -0.303800     1XA   0  0.48150  0.48150 CA08 H7      7
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.300600   -0.099700    3.510900     1XA   0  0.48680  0.48680 CA08 H8      8
  16    10 1    11 1     0 0     0 0     0 0     0 0   -1.100100   -0.017700    5.210700     2XA   0 -0.91320 -0.91320 H2O  O1      9
  42     9 1     0 0     0 0     0 0     0 0     0 0   -2.037900    0.009800    5.082600     2XA   0  0.42670  0.42670 H2O  H2     10
  42     9 1     0 0     0 0     0 0     0 0     0 0   -0.734900   -0.014800    4.334900     2XA   0  0.47320  0.47320 H2O  H3     11
   11    HB47C OHH...T,T-OXALOC ACID CYCLIC DIMER
  16     2 1     7 1     0 0     0 0     0 0     0 0    0.001500   -0.001700   -0.000700     1XA   0 -0.67410 -0.67410 CA08 O1      1
   2     1 1     3 1     6 2     0 0     0 0     0 0    0.001100   -0.000600    1.302500     1XA   0  0.71790  0.71790 CA08 C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.400600    0.000300    1.933800     1XA   0  0.71540  0.71540 CA08 C3      3
  16     3 1     8 1     0 0     0 0     0 0     0 0    1.398600    0.001400    3.237200     1XA   0 -0.68380 -0.68380 CA08 O4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.372900   -0.000100    1.255600     1XA   0 -0.55370 -0.55370 CA08 O5      5
  15     2 2     0 0     0 0     0 0     0 0     0 0   -0.959500   -0.000300    1.992200     1XA   0 -0.52870 -0.52870 CA08 O6      6
  42     1 1     0 0     0 0     0 0     0 0     0 0    0.895800   -0.001800   -0.335600     1XA   0  0.50840  0.50840 CA08 H7      7
  42     4 1     0 0     0 0     0 0     0 0     0 0    0.500800    0.001500    3.566300     1XA   0  0.51250  0.51250 CA08 H8      8
  16    10 1    11 1     0 0     0 0     0 0     0 0    4.889600    0.004200    3.156600     2XA   0 -0.90350 -0.90350 H2O  O1      9
  42     9 1     0 0     0 0     0 0     0 0     0 0    4.279600    0.004300    3.881200     2XA   0  0.42980  0.42980 H2O  H2     10
  42     9 1     0 0     0 0     0 0     0 0     0 0    4.341900    0.002500    2.382000     2XA   0  0.45990  0.45990 H2O  H3     11
   13    HB48A HOH...SKEW-METHYL VINYL ETHER DIMER
   2     2 2     5 1     6 1     0 0     0 0     0 0    0.001700    0.011000    0.001800     1XA   0 -0.46900 -0.46900 MEOX C1      1
   2     1 2     3 1     7 1     0 0     0 0     0 0   -0.005500   -0.030000    1.315800     1XA   0  0.21140  0.21140 MEOX C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.127400   -0.042200    2.054700     1XA   0 -0.62470 -0.62470 MEOX O3      3
   3     3 1     8 1     9 1    10 1     0 0     0 0    1.020700    0.450100    3.367900     1XA   0 -0.19200 -0.19200 MEOX C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.922200   -0.027900   -0.542400     1XA   0  0.18380  0.18380 MEOX H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.918800    0.072700   -0.554500     1XA   0  0.19150  0.19150 MEOX H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.918600   -0.086500    1.885200     1XA   0  0.17790  0.17790 MEOX H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.741200    1.498000    3.367600     1XA   0  0.16660  0.16660 MEOX H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.288600   -0.117700    3.933900     1XA   0  0.15720  0.15720 MEOX H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.993400    0.336900    3.820100     1XA   0  0.20880  0.20880 MEOX H10    10
  16    12 1    13 1     0 0     0 0     0 0     0 0    4.067200   -0.450700    1.992500     2XA   0 -0.91400 -0.91400 H2O  O1     11
  42    11 1     0 0     0 0     0 0     0 0     0 0    4.184900   -1.389600    1.957700     2XA   0  0.42650  0.42650 H2O  H2     12
  42    11 1     0 0     0 0     0 0     0 0     0 0    3.163500   -0.302400    1.738200     2XA   0  0.47590  0.47590 H2O  H3     13
   14    HB49A HOH...CHLOROETHANE DIMER
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000800   -0.003600   -0.001500     1XA   0 -0.49300 -0.49300 HL10 C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0   -0.002400   -0.001200    1.528400     1XA   0 -0.33130 -0.33130 HL10 C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.417400   -0.000700    2.071900     1XA   0 -0.37420 -0.37420 HL10 C3      3
  57     3 1     0 0     0 0     0 0     0 0     0 0    1.445500   -0.009000    3.877900     1XA   0 -0.13890 -0.13890 HL10 CL1     4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.500500    0.875300   -0.397900     1XA   0  0.16430  0.16430 HL10 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.503100   -0.881300   -0.397700     1XA   0  0.16180  0.16180 HL10 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.014700   -0.003900   -0.381900     1XA   0  0.18130  0.18130 HL10 H3      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.528300    0.870200    1.899500     1XA   0  0.21490  0.21490 HL10 H4      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.525100   -0.876500    1.899600     1XA   0  0.18170  0.18170 HL10 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.968300   -0.877100    1.766700     1XA   0  0.21510  0.21510 HL10 H6     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.962400    0.880800    1.770300     1XA   0  0.21340  0.21340 HL10 H7     11
  16    13 1    14 1     0 0     0 0     0 0     0 0   -0.996700    2.670200    3.905500     2XA   0 -0.88390 -0.88390 H2O  O1     12
  42    12 1     0 0     0 0     0 0     0 0     0 0   -0.586100    1.902000    4.280800     2XA   0  0.45540  0.45540 H2O  H2     13
  42    12 1     0 0     0 0     0 0     0 0     0 0   -0.377800    3.374200    4.043300     2XA   0  0.43340  0.43340 H2O  H3     14
   13    HB50A H2NH...O(CH3)2 DIMER
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.14290  0.14290 DIME H1      1
   3     1 1     5 1     4 1     3 1     0 0     0 0    0.000000    0.000000    1.088400     1XA   0 -0.15830 -0.15830 DIME C2      2
  41     2 1     0 0     0 0     0 0     0 0     0 0    1.023200    0.000000    1.438600     1XA   0  0.17440  0.17440 DIME H3      3
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.490700   -0.908000    1.433600     1XA   0  0.14290  0.14290 DIME H4      4
  16     2 1     6 1     0 0     0 0     0 0     0 0   -0.622000    1.137500    1.595900     1XA   0 -0.60520 -0.60520 DIME O5      5
   3     5 1     9 1     8 1     7 1     0 0     0 0   -1.960600    1.268600    1.220500     1XA   0 -0.17730 -0.17730 DIME C6      6
  41     6 1     0 0     0 0     0 0     0 0     0 0   -2.060500    1.333200    0.138800     1XA   0  0.14050  0.14050 DIME H7      7
  41     6 1     0 0     0 0     0 0     0 0     0 0   -2.551500    0.425200    1.572800     1XA   0  0.14050  0.14050 DIME H8      8
  41     6 1     0 0     0 0     0 0     0 0     0 0   -2.334100    2.177400    1.668100     1XA   0  0.20690  0.20690 DIME H9      9
  26    11 1    13 1    12 1     0 0     0 0     0 0   -0.661100    3.900300    3.329200     1XA   0 -1.03270 -1.03270 DIME N10    10
  43    10 1     0 0     0 0     0 0     0 0     0 0   -0.370400    3.045700    2.891100     1XA   0  0.37500  0.37500 DIME H11    11
  43    10 1     0 0     0 0     0 0     0 0     0 0   -0.051800    4.626600    3.002700     1XA   0  0.32520  0.32520 DIME H12    12
  43    10 1     0 0     0 0     0 0     0 0     0 0   -0.499500    3.802300    4.314000     1XA   0  0.32520  0.32520 DIME H13    13
   16    HB51A T-N-OH,N-Meacetamide...OH2 dimer
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.007800    0.006800    0.009000     1XA   0 -0.27880 -0.27880 AM13 C1      1
  25     1 1     3 1     5 1     0 0     0 0     0 0   -0.000800    0.001300    1.456100     1XA   0 -0.34620 -0.34620 AM13 N1      2
   2     2 1     4 1     9 2     0 0     0 0     0 0    1.201200    0.003000    2.129400     1XA   0  0.72580  0.72580 AM13 C3      3
   3     3 1    10 1    11 1    12 1     0 0     0 0    1.167000   -0.476000    3.560500     1XA   0 -0.56230 -0.56230 AM13 C4      4
  16     2 1    13 1     0 0     0 0     0 0     0 0   -0.948300   -0.862600    1.968300     1XA   0 -0.62820 -0.62820 AM13 O1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.207400   -0.979700   -0.389600     1XA   0  0.17390  0.17390 AM13 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.987900    0.316100   -0.329200     1XA   0  0.16470  0.16470 AM13 H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.734600    0.706000   -0.339100     1XA   0  0.20970  0.20970 AM13 H3      8
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.197000    0.414400    1.606700     1XA   0 -0.59230 -0.59230 AM13 O2      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.121000   -0.246100    4.012100     1XA   0  0.20030  0.20030 AM13 H6     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.366800   -0.003000    4.116100     1XA   0  0.18740  0.18740 AM13 H7     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.994600   -1.545000    3.590500     1XA   0  0.20590  0.20590 AM13 H8     12
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.632400   -0.296500    2.319000     1XA   0  0.51500  0.51500 AM13 H9     13
  16    15 1    16 1     0 0     0 0     0 0     0 0   -2.530600    1.326000    2.886600     2XA   0 -0.88690 -0.88690 H2O  O1     14
  42    14 1     0 0     0 0     0 0     0 0     0 0   -3.430400    1.580300    2.730800     2XA   0  0.45380  0.45380 H2O  H2     15
  42    14 1     0 0     0 0     0 0     0 0     0 0   -1.991300    2.037900    2.566800     2XA   0  0.45810  0.45810 H2O  H3     16
   16    HB51B HOH...T-N-OH,N-Meacetamide dimer
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.009300   -0.005900   -0.001600     1XA   0 -0.29690 -0.29690 AM13 C1      1
  25     1 1     3 1     5 1     0 0     0 0     0 0    0.003400   -0.005500    1.449500     1XA   0 -0.33480 -0.33480 AM13 N1      2
   2     2 1     4 1     9 2     0 0     0 0     0 0    1.205200   -0.003700    2.132700     1XA   0  0.72780  0.72780 AM13 C3      3
   3     3 1    10 1    11 1    12 1     0 0     0 0    1.166000   -0.459500    3.571300     1XA   0 -0.56110 -0.56110 AM13 C4      4
  16     2 1    13 1     0 0     0 0     0 0     0 0   -0.943800   -0.868600    1.975100     1XA   0 -0.60860 -0.60860 AM13 O1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.171700   -0.998200   -0.398100     1XA   0  0.19470  0.19470 AM13 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.978000    0.337800   -0.338900     1XA   0  0.17760  0.17760 AM13 H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.753800    0.672600   -0.343900     1XA   0  0.22040  0.22040 AM13 H3      8
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.200700    0.392000    1.604500     1XA   0 -0.57510 -0.57510 AM13 O2      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.122800   -0.230600    4.016500     1XA   0  0.21140  0.21140 AM13 H6     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.374700    0.035200    4.121100     1XA   0  0.18360  0.18360 AM13 H7     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.985200   -1.526400    3.624700     1XA   0  0.20140  0.20140 AM13 H8     12
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.671500   -0.324000    2.248800     1XA   0  0.47190  0.47190 AM13 H9     13
  16    15 1    16 1     0 0     0 0     0 0     0 0   -1.593900   -3.252500    0.169200     2XA   0 -0.91050 -0.91050 H2O  O1     14
  42    14 1     0 0     0 0     0 0     0 0     0 0   -1.141500   -4.028500    0.469100     2XA   0  0.42840  0.42840 H2O  H2     15
  42    14 1     0 0     0 0     0 0     0 0     0 0   -1.432800   -2.589300    0.829400     2XA   0  0.46990  0.46990 H2O  H3     16
Modified: Wed Nov 25 01:10:00 1998 GMT
Page accessed 13860 times since Sat Apr 17 21:16:56 1999 GMT