135
#symbol   rx   ry   rz   vx   vy   vz   charge   damp   ---  Molecular Workbench
O  2.5822074  4.6760907  2.1734452  -0.0027303  0.0022423  -0.0024364  0  0
H  2.2665815  4.4384193  1.2884924  0.0007766  0.0004376  -0.006446  0  0
H  2.2120492  5.5126472  2.3058572  0.0073231  -0.0041235  0.0042578  0  0
O  4.8359981  3.3148189  -0.3142795  -0.0038114  0.001395  -0.0007568  0  0
H  4.814497  3.3823705  -1.2497458  0.0004778  0.0091141  -0.0111784  0  0
H  5.7489586  3.496067  -0.1247859  0.0003412  0.0011455  -0.0061275  0  0
O  3.9862821  5.6532993  5.3954515  -0.0024086  -0.001216  -0.0003866  0  0
H  3.3496375  6.0389633  5.9141173  -0.0040518  0.0099298  0.0115017  0  0
H  4.162272  4.8580332  5.8594699  0.0004183  0.0058336  0.0047551  0  0
O  0.4513306  3.804563  -2.9614677  0.0024587  -0.0007528  0.0024748  0  0
H  -0.1791062  3.2398739  -3.4060159  0.0037782  0.0025655  0.0052573  0  0
H  1.2228793  3.6758566  -3.5220077  -0.0073762  -0.000476  0.0149034  0  0
O  -3.0806701  4.9374199  -1.266271  -0.0036395  -0.0007337  0.001226  0  0
H  -3.4618239  4.3134575  -1.9525571  -0.0073108  0.0055299  0.0103423  0  0
H  -3.7058399  4.8280158  -0.5367646  -0.0134673  -0.0112305  0.0089815  0  0
O  -1.5839195  5.5749216  1.354407  0.0007394  0.0005355  -0.0054242  0  0
H  -2.2725542  4.92869  1.6025859  0.0014568  0.0051044  -0.0090314  0  0
H  -2.1151648  6.2686329  0.8483285  -0.0133849  -0.0074023  0.0095403  0  0
O  -0.1140915  5.7796397  -1.5932457  0.0017769  -0.002321  0.0017314  0  0
H  -0.0510974  4.7737193  -1.4979954  0.002064  0.0019343  -0.0067732  0  0
H  -0.8738818  5.8709149  -2.1339619  0.0056776  -0.0073089  -0.0097655  0  0
O  0.0609422  4.0212402  -5.2716093  0.0011246  -0.0028015  0.0015276  0  0
H  0.739226  4.1725097  -4.5946774  0.0034991  -0.0104018  -0.0007921  0  0
H  -0.7585577  4.4737844  -4.836668  0.0015771  0.0075296  -0.0085446  0  0
O  -0.9097328  5.747436  -3.9931462  -0.0043353  0.0010755  -0.0036658  0  0
H  -1.2991713  5.0575995  -3.4859762  0.0007269  -0.0018279  -0.0022605  0  0
H  -0.5329412  6.3336792  -3.3346803  0.0039145  -0.0056751  -0.0069195  0  0
O  3.328748  2.195611  -1.0069333  -0.0013089  0.001675  0.0019432  0  0
H  3.3167088  1.2198442  -1.0527791  -0.0035007  -0.0063306  -0.0007178  0  0
H  2.6106441  2.4122396  -1.5934404  0.0053328  0.0043089  0.0113096  0  0
O  1.9790184  1.6132697  -4.9882131  0.0014859  -0.0008472  0.000942  0  0
H  2.32669  1.8938004  -5.7494078  -0.0053406  -0.0009804  0.0090982  0  0
H  2.7524617  1.6754663  -4.3428049  -0.0048544  0.0089503  -0.0000247  0  0
O  0.6922883  5.3096709  -0.1424631  0.0020085  0.0033198  -0.0012105  0  0
H  1.3666548  5.0030994  -0.7467315  -0.0153508  -0.0043423  -0.0054528  0  0
H  0.5668252  4.5489364  0.463666  -0.0106695  0.0016573  0.0013347  0  0
O  0.5952963  5.6557202  -5.7336912  -0.0004509  0.0013752  0.0042187  0  0
H  0.9934264  5.4479113  -4.8736153  -0.0107431  -0.0086583  0.0044861  0  0
H  -0.3125524  5.9796453  -5.4933114  -0.0005003  -0.0073731  0.0027331  0  0
O  2.0271404  5.0440741  4.413229  -0.0030798  0.0001982  -0.0011926  0  0
H  1.4421173  4.5133567  3.7191598  0.0064117  0.0068312  0.0002848  0  0
H  2.1065996  4.4297233  5.1122189  0.0171173  -0.0130875  -0.0087687  0  0
O  1.9846281  3.457417  0.1887024  -0.000374  0.0036705  -0.0010358  0  0
H  1.2594123  3.6061695  -0.3813653  0.0025076  0.0091838  -0.0099052  0  0
H  1.784739  2.5301681  0.5225528  0.007172  -0.0113843  -0.0037948  0  0
O  4.3331523  -0.9617668  -3.1758888  -0.0010929  0.0008406  0.0017126  0  0
H  3.736979  -0.8417028  -3.9331479  0.0077141  -0.0007917  0.015653  0  0
H  3.815182  -0.6715682  -2.4444702  -0.0097445  -0.007069  0.0022535  0  0
O  1.0086296  2.0101652  3.6706185  0.0003282  0.0024134  0.00183  0  0
H  1.9764059  2.0823438  3.5634103  -0.0029973  0.0060028  0.0050246  0  0
H  0.6847914  2.0893192  2.7292206  -0.0041414  -0.0034485  -0.0076761  0  0
O  -0.4435616  2.4563272  -5.6354551  0.001499  0.0006508  -0.0026296  0  0
H  -0.2244653  2.2271354  -4.6894684  0.0089605  -0.016277  -0.0067042  0  0
H  -1.389665  2.698092  -5.5908937  0.0007123  0.0052817  -0.0072212  0  0
O  5.0006461  2.018502  1.688653  0.0029251  0.0047959  -0.0028675  0  0
H  4.8585405  1.9468764  0.7131805  0.0015288  -0.0112949  0.0045974  0  0
H  4.1506362  1.6574209  2.0425365  -0.0092428  0.0046572  -0.0089103  0  0
O  3.3843212  5.8533421  0.0334421  -0.000047  -0.000451  -0.0027755  0  0
H  3.4010363  6.2679834  -0.895898  0.0016409  0.000578  -0.0091039  0  0
H  2.5353229  6.1251388  0.3924391  0.0116435  0.0006894  0.0128647  0  0
O  2.9041865  6.1228971  -4.75668  -0.0023559  0.002693  0.0019411  0  0
H  2.0901706  6.2880731  -4.2742634  0.0088758  0.0029342  0.0081857  0  0
H  2.5830262  6.0864816  -5.6575341  -0.0022946  0.0124517  -0.0031294  0  0
O  -1.7553711  5.2088494  4.7616324  0.0019013  0.0027393  0.001674  0  0
H  -1.9879708  4.937458  5.6473923  0.0032608  0.0129269  -0.0098465  0  0
H  -0.9804958  4.5020313  4.5106835  -0.0026656  -0.0088979  -0.0134708  0  0
O  0.5262861  4.8811932  5.691824  -0.0010131  0.0003158  -0.0006269  0  0
H  0.358776  4.5529141  4.7994223  -0.0039482  -0.0038573  -0.0171817  0  0
H  -0.2300268  5.385603  5.8530989  -0.0001001  0.0012471  0.0089316  0  0
O  1.9733652  4.1813188  -5.5216665  -0.002841  -0.0001873  -0.0029948  0  0
H  1.8275263  3.4011219  -4.9902148  -0.0142631  0.0120782  -0.0059283  0  0
H  2.5575018  4.7371316  -4.938632  -0.0017386  -0.0050114  -0.0010103  0  0
O  5.5466285  5.3738618  -5.8794837  -0.001206  0.0001432  0.0017681  0  0
H  4.9305625  5.0615683  -5.2236834  0.0158668  0.0050999  -0.0025679  0  0
H  5.1217933  6.3031397  -6.1329036  0.0048385  0.0020061  -0.0102981  0  0
O  0.8777473  1.9277084  -0.9357721  -0.0011144  -0.0049315  -0.0016646  0  0
H  0.0839317  2.0234053  -1.4664389  -0.0023746  0.0079041  0.0073833  0  0
H  0.5499665  1.4311482  -0.1713267  -0.0092805  -0.0038507  -0.0112813  0  0
O  2.0821002  5.1282325  -2.911793  0.0008161  -0.0011075  0.0011327  0  0
H  2.2842522  6.0931015  -2.6730545  -0.0152486  0.0007599  0.0024335  0  0
H  1.6830745  4.7303123  -2.0625193  0.0031935  -0.0088597  0.0019124  0  0
O  -0.3374279  3.4414549  0.8638148  0.0002402  0.0005195  0.0025539  0  0
H  0.0250543  3.0289185  1.7398983  -0.0006651  -0.0127848  -0.0024814  0  0
H  -0.1601661  2.7410932  0.2170889  -0.0160792  0.0045105  0.0172748  0  0
O  3.2454295  4.2457228  -1.480279  0.0005166  0.0007251  0.0032122  0  0
H  3.6685696  3.4279397  -1.7163286  0.0012024  -0.0009855  0.0012161  0  0
H  2.4065771  3.991406  -1.274376  0.0039383  -0.0082662  -0.0041023  0  0
O  -1.2822183  4.8968863  -0.5848827  0.00098  0.0002475  0.0022604  0  0
H  -1.5219713  4.2329597  -1.2333002  0.0043411  0.0060225  -0.0078736  0  0
H  -1.8133414  5.7102938  -0.9247676  -0.006919  -0.0078375  -0.0048121  0  0
O  4.3557839  4.6459842  1.197116  -0.0022408  -0.0034012  -0.0017223  0  0
H  3.6072445  4.3176389  0.7251219  -0.00158  -0.0193601  0.0069524  0  0
H  4.1161637  5.5878425  1.3176638  0.0086695  0.0028849  0.0036466  0  0
O  5.1372118  3.5194423  4.1836824  -0.0031698  0.0008952  -0.0014375  0  0
H  5.4366736  3.9968774  3.3404202  0.0005564  0.0051333  -0.0027543  0  0
H  5.7325993  2.7800157  4.2215748  -0.0182893  0.0103377  -0.008472  0  0
O  1.4699973  1.9456899  -3.072161  -0.0020383  -0.0025403  -0.0005447  0  0
H  1.1258844  2.2698412  -3.9791515  0.0102433  -0.0057198  -0.001308  0  0
H  0.7646623  1.3915859  -2.753274  0.0015291  0.0020785  -0.0021085  0  0
O  4.2251134  3.3383155  5.8352008  -0.0001586  0.002296  0.0004626  0  0
H  5.2032995  3.3007143  5.737689  -0.0051034  -0.0146578  0.0056257  0  0
H  3.9212794  2.4579802  5.4548087  0.0019223  0.0046767  0.0093143  0  0
O  3.8190942  3.6995006  3.0745265  0.0014273  0.0000129  0.000642  0  0
H  3.7508464  3.9838555  3.9904408  0.0086236  0.002232  0.0009669  0  0
H  3.0739579  3.0375121  2.9936821  0.0076522  -0.0072242  0.0060832  0  0
O  4.5117002  1.3327909  -3.1787987  -0.0020808  0.0023484  0.0018037  0  0
H  4.3930597  1.8847833  -2.4217477  0.0004766  -0.0050189  0.0059878  0  0
H  5.4342217  1.0844237  -3.0927904  0.0073123  0.002524  0.0035473  0  0
O  3.4863613  2.9123919  0.9364939  0.0006818  -0.0019344  -0.0003694  0  0
H  3.0749226  2.7216997  1.8059571  -0.0038315  -0.0006182  0.0079524  0  0
H  3.6486516  2.0402792  0.5644391  -0.0088096  -0.0045454  -0.0035413  0  0
O  4.7586613  5.5394306  3.2884607  0.0025954  -0.0008973  0.0012948  0  0
H  3.9183295  5.9308562  3.6684666  0.0041236  -0.0023954  0.0149262  0  0
H  5.4203043  5.856709  3.9030588  0.0165806  0.0211054  0.0039804  0  0
O  4.3537397  5.2900991  -3.3818104  0.0010154  -0.0015764  0.0012594  0  0
H  4.5708427  5.9981112  -4.0651541  0.0013246  0.0022252  -0.0065092  0  0
H  3.4262893  5.0623708  -3.6246898  0.0084032  0.0119351  0.0035341  0  0
O  3.5566187  3.2741599  -3.6001742  -0.0011299  -0.0033056  0.0017216  0  0
H  3.2433097  2.4901214  -3.0023561  0.0011705  0.0059728  0.0178962  0  0
H  2.8986058  3.3071923  -4.2614136  -0.0037262  0.0087001  -0.0100751  0  0
O  4.5801449  5.1725459  -1.0601521  0.0034043  -0.0017891  -0.0030517  0  0
H  5.3863587  5.0200877  -1.5077521  -0.0052105  0.0062364  -0.0077999  0  0
H  4.8020287  5.8837075  -0.4995157  0.0116295  0.0015043  -0.0060121  0  0
O  5.3943095  3.7132721  -2.6945186  0.0020068  -0.0029252  0.0040349  0  0
H  4.4504457  4.0127115  -2.5037489  0.0049643  -0.0005942  -0.0000227  0  0
H  5.354538  2.8273416  -2.5648897  0.0019481  0.0063215  0.0081822  0  0
O  5.288702  2.9297478  -4.3216386  -0.000201  -0.0022621  0.0001634  0  0
H  4.6677637  2.6750226  -5.0162754  0.0063657  -0.0059422  -0.0162073  0  0
H  5.2218804  3.8929317  -4.3321552  -0.0058028  0.0117893  -0.0001685  0  0
O  5.3519897  0.5001684  -1.5177232  -0.0052509  -0.0004847  -0.0021954  0  0
H  4.3788409  0.2218279  -1.1956081  -0.0046322  0.0083576  -0.0022918  0  0
H  5.6888118  0.9829769  -0.7782947  0.0040557  0.0087487  -0.0026343  0  0
O  3.9230964  3.8740666  -5.4331632  0.0025062  -0.00016  0.0029106  0  0
H  4.731513  3.592314  -5.9035006  -0.0043977  0.0083859  0.0048208  0  0
H  3.4753461  4.5098133  -6.1374311  0.0011529  0.0021014  -0.0048391  0  0
bond 90 92 4.5 0.9785175
bond 90 91 4.5 0.980266
bond 0 2 4.5 0.9800796
bond 0 1 4.5 0.979655
bond 72 73 4.5 0.9819728
bond 72 74 4.5 0.9808841
bond 57 58 4.5 0.9807162
bond 57 59 4.5 0.9804586
bond 69 71 4.5 0.9816973
bond 69 70 4.5 0.978453
bond 42 43 4.5 0.964039
bond 42 44 4.5 0.9797418
bond 36 38 4.5 0.9798578
bond 36 37 4.5 0.9816136
bond 33 34 4.5 0.9814668
bond 33 35 4.5 0.9793808
bond 54 55 4.5 0.9800802
bond 54 56 4.5 0.9808252
bond 21 23 4.5 0.982734
bond 21 22 4.5 0.9625649
bond 48 49 4.5 0.9812587
bond 48 50 4.5 0.9805853
bond 63 64 4.5 0.9589358
bond 63 65 4.5 0.976741
bond 18 19 4.5 0.9798084
bond 18 20 4.5 0.9613572
bond 75 76 4.5 0.9619884
bond 75 77 4.5 0.9790605
bond 81 82 4.5 0.9757949
bond 81 83 4.5 0.9809429
bond 45 46 4.5 0.9767582
bond 45 47 4.5 0.9721836
bond 39 40 4.5 0.9589952
bond 39 41 4.5 0.9770275
bond 27 29 4.5 0.9622228
bond 27 28 4.5 0.9773208
bond 9 11 4.5 0.9814904
bond 9 10 4.5 0.962335
bond 12 13 4.5 0.980031
bond 12 14 4.5 0.9619575
bond 6 7 4.5 0.9810176
bond 6 8 4.5 0.9848942
bond 24 25 4.5 0.9776676
bond 24 26 4.5 0.9806314
bond 30 31 4.5 0.9661552
bond 30 32 4.5 0.9666736
bond 78 79 4.5 0.9805028
bond 78 80 4.5 0.9817259
bond 3 4 4.5 0.9790712
bond 3 5 4.5 0.9811399
bond 87 88 4.5 0.9812592
bond 87 89 4.5 0.9819697
bond 51 52 4.5 0.9636152
bond 51 53 4.5 0.9769714
bond 66 67 4.5 0.9796786
bond 66 68 4.5 0.9621059
bond 15 17 4.5 0.9834741
bond 15 16 4.5 0.9803353
bond 60 62 4.5 0.9830425
bond 60 61 4.5 0.9789281
bond 84 85 4.5 0.9635898
bond 84 86 4.5 0.9655449
bond 93 95 4.5 0.9798578
bond 93 94 4.5 0.9816136
bond 96 98 4.5 0.9798578
bond 96 97 4.5 0.9816136
bond 99 101 4.5 0.9798578
bond 99 100 4.5 0.9816136
bond 102 104 4.5 0.9798578
bond 102 103 4.5 0.9816136
bond 105 107 4.5 0.9798578
bond 105 106 4.5 0.9816136
bond 108 110 4.5 0.9798578
bond 108 109 4.5 0.9816136
bond 111 113 4.5 0.9798578
bond 111 112 4.5 0.9816136
bond 114 116 4.5 0.9798578
bond 114 115 4.5 0.9816136
bond 117 119 4.5 0.9798578
bond 117 118 4.5 0.9816136
bond 120 122 4.5 0.9798578
bond 120 121 4.5 0.9816136
bond 123 125 4.5 0.9798578
bond 123 124 4.5 0.9816136
bond 126 128 4.5 0.9798578
bond 126 127 4.5 0.9816136
bond 129 131 4.5 0.9798578
bond 129 130 4.5 0.9816136
bond 132 134 4.5 0.9798578
bond 132 133 4.5 0.9816136
angle 71 69 70 50.0 1.7924017
angle 58 57 59 50.0 1.7915394
angle 79 78 80 50.0 1.8003551
angle 4 3 5 50.0 1.793076
angle 31 30 32 50.0 1.8019638
angle 35 33 34 50.0 1.7964365
angle 67 66 68 50.0 1.7768514
angle 1 0 2 50.0 1.8034374
angle 25 24 26 50.0 1.7930865
angle 88 87 89 50.0 1.7692729
angle 11 9 10 50.0 1.7618015
angle 43 42 44 50.0 1.7710422
angle 38 36 37 50.0 1.784781
angle 77 75 76 50.0 1.7780503
angle 62 60 61 50.0 1.7775601
angle 53 51 52 50.0 1.7872784
angle 83 81 82 50.0 1.7764964
angle 91 90 92 50.0 1.7930964
angle 28 27 29 50.0 1.788559
angle 16 15 17 50.0 1.7701964
angle 19 18 20 50.0 1.7881503
angle 49 48 50 50.0 1.7664391
angle 73 72 74 50.0 1.7618665
angle 65 63 64 50.0 1.7838094
angle 86 84 85 50.0 1.7954062
angle 13 12 14 50.0 1.7633696
angle 8 6 7 50.0 1.770142
angle 40 39 41 50.0 1.7706364
angle 55 54 56 50.0 1.7792655
angle 46 45 47 50.0 1.8003036
angle 22 21 23 50.0 1.7527989
angle 95 93 94 50.0 1.784781
angle 98 96 97 50.0 1.784781
angle 101 99 100 50.0 1.784781
angle 104 102 103 50.0 1.784781
angle 107 105 106 50.0 1.784781
angle 110 108 109 50.0 1.784781
angle 113 111 112 50.0 1.784781
angle 116 114 115 50.0 1.784781
angle 119 117 118 50.0 1.784781
angle 122 120 121 50.0 1.784781
angle 125 123 124 50.0 1.784781
angle 128 126 127 50.0 1.784781
angle 131 129 130 50.0 1.784781
angle 134 132 133 50.0 1.784781
