93
#symbol   rx   ry   rz   vx   vy   vz   charge   damp   ---  Molecular Workbench
O  -0.2676206  0.3589231  0.0557696  -0.0002235  -0.0001859  0.0000955  0  0
H  0.6651019  0.0649486  -0.0199121  -0.0003243  -0.0001053  0.00033  0  0
H  -0.1944436  1.3369186  0.0911915  -0.0002794  -0.0003153  0.0001063  0  0
O  -0.1130978  3.1228476  0.0984486  0.0001904  -0.0004742  -0.0000435  0  0
H  0.4644511  3.40679  0.8367831  0.0001095  -0.0003756  -0.0002391  0  0
H  0.3824738  3.4259319  -0.6928304  -0.000252  -0.0000393  0.000047  0  0
O  1.0410705  3.9391541  -2.2425618  -0.0000643  0.0000707  0.0002967  0  0
H  1.006196  4.895174  -2.4607718  0.000359  0.0001206  0.0007532  0  0
H  0.5665343  3.5462191  -3.0111356  -0.0001069  0.0006426  0.0000839  0  0
O  3.5149906  2.9406161  -2.5283692  0.0000138  -0.0000481  -0.0000545  0  0
H  3.7076261  3.5751719  -3.2263372  0.0006292  -0.0001506  0.0000695  0  0
H  2.5811036  3.1643589  -2.325696  0.0003428  0.0008419  -0.0000248  0  0
O  -0.4870145  3.1302669  -4.3887854  0.0000425  -0.0000307  -0.000104  0  0
H  -0.4249273  2.1530206  -4.34901  -0.0003776  0.000027  -0.0004238  0  0
H  -1.2952958  3.2428648  -4.8990221  0.0001787  0.0004533  -0.0001238  0  0
O  -2.6040516  4.1073208  0.3443913  0.0001151  0.0002833  0.00009  0  0
H  -1.7509135  3.6266966  0.3102306  -0.0001941  -0.0000934  -0.0008293  0  0
H  -3.0125308  3.7219217  1.151381  0.000415  -0.0001448  -0.000028  0  0
O  -4.1795526  3.3502388  -1.7609124  -0.0001801  0.000045  -0.000141  0  0
H  -3.7018704  3.7134621  -0.9859704  -0.0001593  0.000295  -0.0002132  0  0
H  -4.8902717  3.9866025  -1.8834321  -0.0003489  -0.0002075  -0.0000806  0  0
O  -3.7678266  3.2516701  2.6421444  -0.0001119  -0.000093  -0.0000285  0  0
H  -4.4953632  3.2215703  3.2719679  0.00016  0.0006629  0.000269  0  0
H  -3.7058711  2.3025053  2.3966188  -0.0005969  -0.0001983  0.0006715  0  0
O  1.4345049  3.8809059  2.2080047  -0.0001846  0.0000213  -0.0000411  0  0
H  2.3229761  3.478435  2.1373186  0.0002581  0.0007989  0.0002027  0  0
H  1.636605  4.8365335  2.2996025  -0.0010904  0.0001146  -0.0000391  0  0
O  0.3538052  2.9996371  4.5342097  0.0001192  0.0000309  0.0000471  0  0
H  0.6612135  3.3154027  3.6616056  0.000198  0.0000976  0.0000572  0  0
H  -0.494091  3.4456391  4.6299329  0.0003973  0.0003759  0.0002171  0  0
O  3.9358916  2.8343306  1.9843794  0.0000558  0.0000344  -0.0001036  0  0
H  4.5681043  3.2102351  2.6107569  0.0000409  0.0000149  -0.0001073  0  0
H  4.2971745  3.0896511  1.1249344  0.0001041  -0.0000399  -0.0000776  0  0
O  -1.3748274  -0.5230994  2.4134941  0.0003492  0.0000774  -0.0004895  0  0
H  -0.7889201  -0.2215617  3.1413286  -0.0001108  0.0003723  -0.000481  0  0
H  -0.9499865  -0.1405526  1.6171411  0.0004006  0.0000315  -0.0003067  0  0
O  -1.5846729  -3.2755959  2.3910716  0.0001643  0.0001876  0.0000053  0  0
H  -2.1652901  -3.5099401  1.6349589  0.0001453  0.0007459  0.0000398  0  0
H  -1.5471889  -2.2980266  2.3295875  0.0012787  -0.0000519  -0.000159  0  0
O  -2.6804714  -4.1485171  4.6955342  -0.0001702  -0.0001138  0.000113  0  0
H  -3.0781856  -4.9632068  4.3810034  -0.0000137  -0.0000154  -0.0001011  0  0
H  -2.2962577  -3.7897472  3.8721209  -0.0002243  0.0001815  0.0002751  0  0
O  -3.0546668  -4.05092  0.2365958  0.0000241  -0.0000316  0.0000385  0  0
H  -3.9818797  -3.7866561  0.2125761  0.0000187  -0.0000999  0.0003664  0  0
H  -2.7717469  -3.8531666  -0.6807315  -0.0005622  -0.0008174  -0.0002235  0  0
O  0.9632635  -4.3301811  2.0763419  -0.0001274  0.0001425  -0.0002388  0  0
H  0.0646569  -3.9487019  2.1238666  -0.0000485  -0.0000777  -0.000465  0  0
H  1.2803894  -4.0412498  1.203601  -0.0003816  -0.0006396  -0.0003862  0  0
O  0.1482443  0.2911873  4.4880891  -0.0003595  -0.0002305  -0.0003572  0  0
H  1.0759754  -0.0189624  4.4154944  -0.0002434  -0.0004555  0.0005237  0  0
H  0.2722651  1.2635169  4.493835  -0.0001031  -0.0001579  0.0005997  0  0
O  2.6560853  -0.7149729  4.2831998  0.0001114  0.0001108  0.0000316  0  0
H  2.3780866  -1.625949  4.1325445  0.0001933  0.0001652  -0.0001734  0  0
H  3.0586452  -0.4738203  3.4259319  0.0000593  0.0003554  0.0000625  0  0
O  -3.9046311  0.6065444  2.6497946  0.000148  0.0000005  0.0000664  0  0
H  -3.0688236  0.0937061  2.6364179  0.0003201  0.0004198  0.0008646  0  0
H  -4.3433695  0.258913  3.4559901  -0.0003936  -0.0001396  -0.0002977  0  0
O  -1.788475  -0.4616026  -2.0754421  0.0005218  -0.000025  0.0003932  0  0
H  -1.2274203  -0.1116703  -1.3501989  -0.0006543  0.0002593  0.0009291  0  0
H  -1.3077579  -0.1693776  -2.8789666  0.0009912  0.0005888  0.0010764  0  0
O  -1.976047  -3.2105165  -2.1203609  -0.000221  0.0001971  -0.0000137  0  0
H  -1.0521462  -3.5090711  -2.2458055  -0.0004233  -0.0001779  0.0004733  0  0
H  -1.8671695  -2.2346661  -2.0652251  0.0002291  -0.0000783  0.0004992  0  0
O  -3.499222  -4.0084867  -4.2032871  -0.0000675  -0.0001052  -0.0001101  0  0
H  -3.7902417  -4.8729692  -3.9052231  0.0003596  0.0000921  0.0005514  0  0
H  -2.9294872  -3.7165902  -3.4654021  0.0003384  0.000465  -0.0006199  0  0
O  0.5381538  -4.2280703  -2.3049984  0.0000029  0.0001008  0.000044  0  0
H  1.0435126  -4.006042  -1.4951744  0.0002091  -0.0000597  -0.000118  0  0
H  0.4089459  -5.1763916  -2.2027411  -0.0005763  0.0002287  0.0002502  0  0
O  -4.3090162  0.6395505  -1.8427359  0.000039  -0.000209  -0.000203  0  0
H  -3.3954957  0.313768  -1.9708894  -0.000024  -0.0003991  -0.0000791  0  0
H  -4.1951842  1.6140742  -1.8621427  0.000158  -0.0002236  -0.0008009  0  0
O  -0.6606535  0.4414406  -4.3742247  -0.0002221  -0.0001198  0.000097  0  0
H  0.2599554  0.1105398  -4.4592004  -0.0004422  -0.000285  -0.0006645  0  0
H  -1.0457753  0.1412838  -5.2251301  -0.0008978  0.00025  0.0003413  0  0
O  1.8518144  -0.5949391  -4.6532269  -0.0000102  0.0000141  -0.0000922  0  0
H  2.0248764  -1.5357171  -4.5456743  0.0000587  0.0000698  -0.000341  0  0
H  2.3676691  -0.2095176  -3.9153988  0.0008977  -0.0000721  -0.0006792  0  0
O  2.2537508  -0.7057784  -0.184706  -0.000337  -0.0000151  0.0001008  0  0
H  2.8452413  -0.4273092  0.5467345  -0.0006585  0.0002543  0.0000023  0  0
H  2.6601686  -0.2844391  -0.973597  -0.0002171  -0.0003635  0.0001907  0  0
O  2.1333616  -3.4488416  -0.2106845  0.0000918  0.0001679  0.0000975  0  0
H  3.0417116  -3.7844419  -0.0897198  -0.0000436  0.0000544  -0.0003288  0  0
H  2.2642901  -2.4801388  -0.1236304  0.0003391  -0.0000085  -0.0003175  0  0
O  4.5930405  -4.5168757  -0.4926324  -0.0002929  0.000039  0.0000417  0  0
H  4.3799891  -5.1662188  -1.1718194  -0.0004208  0.0000254  0.000119  0  0
H  4.2746196  -4.9384522  0.3154023  0.0014853  -0.0006829  0.0003435  0  0
O  3.3778596  0.1743179  -2.5427279  -0.0000452  -0.0001318  0.0002603  0  0
H  4.33606  0.0002184  -2.6649406  -0.000174  -0.0004404  0.0001327  0  0
H  3.3536451  1.1556503  -2.5753155  0.0002859  -0.0001819  0.0001984  0  0
O  3.7808232  0.1045491  1.9295987  -0.0002221  -0.0001793  -0.0001987  0  0
H  4.7181311  -0.1839573  1.9294221  -0.0004996  -0.000754  -0.0001831  0  0
H  3.8551512  1.0796529  1.9725894  0.0003957  -0.0002181  0.0007369  0  0
bond 6 8 4.5 0.9848943
bond 6 7 4.5 0.9810178
bond 9 10 4.5 0.9623352
bond 9 11 4.5 0.9814901
bond 30 32 4.5 0.9666734
bond 30 31 4.5 0.9661552
bond 90 92 4.5 0.9785175
bond 90 91 4.5 0.9802657
bond 84 86 4.5 0.9655449
bond 84 85 4.5 0.9635898
bond 75 77 4.5 0.9790606
bond 75 76 4.5 0.9619884
bond 87 89 4.5 0.9819697
bond 87 88 4.5 0.9812587
bond 78 79 4.5 0.980503
bond 78 80 4.5 0.9817259
bond 3 4 4.5 0.9790711
bond 3 5 4.5 0.9811399
bond 48 50 4.5 0.9805853
bond 48 49 4.5 0.9812586
bond 27 29 4.5 0.9622228
bond 27 28 4.5 0.9773208
bond 24 26 4.5 0.9806314
bond 24 25 4.5 0.9776678
bond 51 52 4.5 0.9636152
bond 51 53 4.5 0.9769714
bond 21 22 4.5 0.9625649
bond 21 23 4.5 0.982734
bond 54 56 4.5 0.9808252
bond 54 55 4.5 0.9800802
bond 39 40 4.5 0.9589953
bond 39 41 4.5 0.9770272
bond 36 38 4.5 0.9798578
bond 36 37 4.5 0.9816136
bond 42 43 4.5 0.9640395
bond 42 44 4.5 0.9797418
bond 63 64 4.5 0.9589351
bond 63 65 4.5 0.9767406
bond 60 61 4.5 0.9789274
bond 60 62 4.5 0.9830431
bond 72 73 4.5 0.9819728
bond 72 74 4.5 0.9808841
bond 45 47 4.5 0.9721836
bond 45 46 4.5 0.9767582
bond 12 14 4.5 0.9619575
bond 12 13 4.5 0.980031
bond 57 59 4.5 0.9804584
bond 57 58 4.5 0.9807163
bond 69 71 4.5 0.9816971
bond 69 70 4.5 0.978453
bond 15 16 4.5 0.9803354
bond 15 17 4.5 0.983474
bond 18 20 4.5 0.9613568
bond 18 19 4.5 0.9798087
bond 66 67 4.5 0.9796789
bond 66 68 4.5 0.9621065
bond 81 83 4.5 0.9809429
bond 81 82 4.5 0.9757947
bond 33 35 4.5 0.9793807
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bond 0 1 4.5 0.979655
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angle 10 9 11 50.0 1.761801
angle 76 75 77 50.0 1.778049
angle 64 63 65 50.0 1.7838178
angle 68 66 67 50.0 1.7768514
angle 82 81 83 50.0 1.7764984
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angle 56 54 55 50.0 1.7792655
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angle 58 57 59 50.0 1.7915394
angle 62 60 61 50.0 1.7775608
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angle 49 48 50 50.0 1.7664392
angle 25 24 26 50.0 1.7930864
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angle 70 69 71 50.0 1.792403
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angle 91 90 92 50.0 1.7930964
angle 31 30 32 50.0 1.8019652
angle 5 3 4 50.0 1.793076
angle 79 78 80 50.0 1.8003542
angle 73 72 74 50.0 1.7618665
angle 46 45 47 50.0 1.8003032
angle 86 84 85 50.0 1.7954062
angle 89 87 88 50.0 1.769272
angle 2 0 1 50.0 1.8034374
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restraint 1 0.0050000004 0.654398 0.0287409 -0.0345368
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restraint 3 0.1 -0.1036019 3.1147406 0.085463
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