93
#symbol   rx   ry   rz   vx   vy   vz   charge   damp   ---  Molecular Workbench
O  -0.2636018  0.3587413  0.0554628  0  0  0  0  0
H  0.654398  0.0287409  -0.0345368  0  0  0  0  0
H  -0.1546021  1.3327408  0.0554628  0  0  0  0  0
O  -0.1036019  3.1147406  0.085463  0  0  0  0  0
H  0.4623976  3.4437408  0.813463  0  0  0  0  0
H  0.3493981  3.4597411  -0.7135372  0  0  0  0  0
O  1.0393977  3.9957418  -2.2675369  0  0  0  0  0
H  1.066398  4.9737411  -2.3395374  0  0  0  0  0
H  0.4643979  3.7597413  -3.0315366  0  0  0  0  0
O  3.573395  2.9307408  -2.5165372  0  0  0  0  0
H  3.8463948  3.5567412  -3.1945345  0  0  0  0  0
H  2.6563947  3.2337403  -2.3415356  0  0  0  0  0
O  -0.5096021  3.1877406  -4.4035382  0  0  0  0  0
H  -0.5336022  2.2087407  -4.3655424  0  0  0  0  0
H  -1.2926024  3.3707404  -4.9315424  0  0  0  0  0
O  -2.6366022  4.1817403  0.3314629  0  0  0  0  0
H  -1.785603  3.6977406  0.2804627  0  0  0  0  0
H  -3.0006022  3.8467402  1.181463  0  0  0  0  0
O  -4.1895995  3.3737407  -1.8025373  0  0  0  0  0
H  -3.6216016  3.6947396  -1.0715384  0  0  0  0  0
H  -4.8706021  4.0507407  -1.8485372  0  0  0  0  0
O  -3.7806022  3.3027415  2.684463  0  0  0  0  0
H  -4.4926023  3.4447408  3.3164625  0  0  0  0  0
H  -3.7986019  2.322741  2.6134629  0  0  0  0  0
O  1.4473977  3.9247403  2.2194657  0  0  0  0  0
H  2.3423951  3.5317407  2.2004628  0  0  0  0  0
H  1.634398  4.8867402  2.2544627  0  0  0  0  0
O  0.3043981  3.0457418  4.5734625  0  0  0  0  0
H  0.6713977  3.3587399  3.7234657  0  0  0  0  0
H  -0.5396023  3.5057418  4.6174631  0  0  0  0  0
O  3.982398  2.8597412  1.974463  0  0  0  0  0
H  4.6223984  3.2397408  2.5904627  0  0  0  0  0
H  4.3134007  3.1397414  1.1104627  0  0  0  0  0
O  -1.4066024  -0.5232592  2.4074659  0  0  0  0  0
H  -0.8126025  -0.222259  3.1284626  0  0  0  0  0
H  -0.9696022  -0.1742592  1.6034632  0  0  0  0  0
O  -1.5656021  -3.2782593  2.3784626  0  0  0  0  0
H  -2.1346016  -3.5452611  1.6244618  0  0  0  0  0
H  -1.6046021  -2.3002591  2.3324628  0  0  0  0  0
O  -2.7096028  -4.1592593  4.7314625  0  0  0  0  0
H  -3.0526023  -4.9692593  4.3494635  0  0  0  0  0
H  -2.1985989  -3.7932591  3.9834623  0  0  0  0  0
O  -3.1166019  -4.0872593  0.244463  0  0  0  0  0
H  -4.0025997  -3.7232611  0.1354628  0  0  0  0  0
H  -2.7016022  -3.8492591  -0.6105371  0  0  0  0  0
O  0.9673977  -4.3442597  2.1324625  0  0  0  0  0
H  0.0613976  -4.0002594  2.2544627  0  0  0  0  0
H  1.2133994  -4.0122595  1.2524623  0  0  0  0  0
O  0.1423974  0.2857409  4.5444632  0  0  0  0  0
H  1.0733994  -0.0232592  4.5694628  0  0  0  0  0
H  0.259398  1.252741  4.657464  0  0  0  0  0
O  2.6783926  -0.7802591  4.2994623  0  0  0  0  0
H  2.586395  -1.7332592  4.190464  0  0  0  0  0
H  3.0693953  -0.5082593  3.4464655  0  0  0  0  0
O  -3.9406023  0.5417409  2.6564627  0  0  0  0  0
H  -3.0866022  0.0617409  2.6274629  0  0  0  0  0
H  -4.3476019  0.1827407  3.4734621  0  0  0  0  0
O  -1.8146007  -0.4532595  -2.0785356  0  0  0  0  0
H  -1.2626023  -0.143259  -1.3295373  0  0  0  0  0
H  -1.3596005  -0.065259  -2.8555372  0  0  0  0  0
O  -1.973604  -3.2082593  -2.1045356  0  0  0  0  0
H  -1.0416021  -3.4512591  -2.2795374  0  0  0  0  0
H  -1.9286034  -2.2262611  -2.0995374  0  0  0  0  0
O  -3.5256021  -4.0202594  -4.2385387  0  0  0  0  0
H  -3.7866023  -4.8752627  -3.8915346  0  0  0  0  0
H  -2.9966023  -3.6522593  -3.5045369  0  0  0  0  0
O  0.5593977  -4.2742591  -2.3535366  0  0  0  0  0
H  1.0983984  -3.9592617  -1.5985374  0  0  0  0  0
H  0.4343982  -5.2022533  -2.1325374  0  0  0  0  0
O  -4.3496013  0.6107407  -1.8305373  0  0  0  0  0
H  -3.4386022  0.2677407  -1.9295374  0  0  0  0  0
H  -4.2205997  1.582741  -1.8785374  0  0  0  0  0
O  -0.675602  0.4257407  -4.4335423  0  0  0  0  0
H  0.2153983  0.0557408  -4.6165423  0  0  0  0  0
H  -1.1696022  0.1217408  -5.2245402  0  0  0  0  0
O  1.8593979  -0.6382589  -4.683537  0  0  0  0  0
H  1.9983999  -1.5882592  -4.6235371  0  0  0  0  0
H  2.387394  -0.3092594  -3.9275372  0  0  0  0  0
O  2.2693982  -0.7082591  -0.1955371  0  0  0  0  0
H  2.8533952  -0.3912592  0.5254631  0  0  0  0  0
H  2.706398  -0.3642592  -1.0045371  0  0  0  0  0
O  2.1093953  -3.4632611  -0.2245374  0  0  0  0  0
H  3.0633984  -3.6602592  -0.2815375  0  0  0  0  0
H  2.1093953  -2.4832611  -0.1815376  0  0  0  0  0
O  4.6423979  -4.5302591  -0.4765368  0  0  0  0  0
H  4.6203985  -5.1802588  -1.1875374  0  0  0  0  0
H  4.621398  -5.0792594  0.3174624  0  0  0  0  0
O  3.4103985  0.1707406  -2.5495372  0  0  0  0  0
H  4.3394012  -0.1272593  -2.6545346  0  0  0  0  0
H  3.5183949  1.1467404  -2.5545366  0  0  0  0  0
O  3.8253956  0.0987411  1.936463  0  0  0  0  0
H  4.7693973  -0.1602588  1.884462  0  0  0  0  0
H  3.8733943  1.0717421  2.0284629  0  0  0  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
bond 33 34 4.5 0.9814668
bond 0 1 4.5 0.979655
bond 0 2 4.5 0.9800796
angle 10 9 11 50.0 1.761801
angle 76 75 77 50.0 1.7780418
angle 64 63 65 50.0 1.7838119
angle 68 66 67 50.0 1.7768462
angle 82 81 83 50.0 1.7764981
angle 40 39 41 50.0 1.7706362
angle 56 54 55 50.0 1.7792655
angle 17 15 16 50.0 1.7701951
angle 20 18 19 50.0 1.7881405
angle 22 21 23 50.0 1.7527989
angle 29 27 28 50.0 1.7885587
angle 34 33 35 50.0 1.7964381
angle 58 57 59 50.0 1.7915369
angle 62 60 61 50.0 1.7775608
angle 44 42 43 50.0 1.771033
angle 49 48 50 50.0 1.7664392
angle 25 24 26 50.0 1.7930864
angle 8 6 7 50.0 1.7701336
angle 13 12 14 50.0 1.7633704
angle 70 69 71 50.0 1.792403
angle 38 36 37 50.0 1.7847801
angle 52 51 53 50.0 1.7872784
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
restraint 0 0.1 -0.2636018 0.3587413 0.0554628
restraint 1 0.01 0.654398 0.0287409 -0.0345368
restraint 2 0.01 -0.1546021 1.3327408 0.0554628
restraint 3 0.1 -0.1036019 3.1147406 0.085463
restraint 4 0.01 0.4623976 3.4437408 0.813463
restraint 5 0.01 0.3493981 3.4597411 -0.7135372
restraint 6 0.1 1.0393977 3.9957418 -2.2675369
restraint 7 0.01 1.066398 4.9737411 -2.3395374
restraint 8 0.01 0.4643979 3.7597413 -3.0315366
restraint 9 0.1 3.573395 2.9307408 -2.5165372
restraint 10 0.01 3.8463948 3.5567412 -3.1945345
restraint 11 0.01 2.6563947 3.2337403 -2.3415356
restraint 12 0.1 -0.5096021 3.1877406 -4.4035382
restraint 13 0.01 -0.5336022 2.2087407 -4.3655424
restraint 14 0.01 -1.2926024 3.3707404 -4.9315424
restraint 15 0.1 -2.6366022 4.1817403 0.3314629
restraint 16 0.01 -1.785603 3.6977406 0.2804627
restraint 17 0.01 -3.0006022 3.8467402 1.181463
restraint 18 0.1 -4.1895995 3.3737407 -1.8025373
restraint 19 0.01 -3.6216016 3.6947396 -1.0715384
restraint 20 0.01 -4.8706021 4.0507407 -1.8485372
restraint 21 0.1 -3.7806022 3.3027415 2.684463
restraint 22 0.01 -4.4926023 3.4447408 3.3164625
restraint 23 0.01 -3.7986019 2.322741 2.6134629
restraint 24 0.1 1.4473977 3.9247403 2.2194657
restraint 25 0.01 2.3423951 3.5317407 2.2004628
restraint 26 0.01 1.634398 4.8867402 2.2544627
restraint 27 0.1 0.3043981 3.0457418 4.5734625
restraint 28 0.01 0.6713977 3.3587399 3.7234657
restraint 29 0.01 -0.5396023 3.5057418 4.6174631
restraint 30 0.1 3.982398 2.8597412 1.974463
restraint 31 0.01 4.6223984 3.2397408 2.5904627
restraint 32 0.01 4.3134007 3.1397414 1.1104627
restraint 33 0.1 -1.4066024 -0.5232592 2.4074659
restraint 34 0.01 -0.8126025 -0.222259 3.1284626
restraint 35 0.01 -0.9696022 -0.1742592 1.6034632
restraint 36 0.1 -1.5656021 -3.2782593 2.3784626
restraint 37 0.01 -2.1346016 -3.5452611 1.6244618
restraint 38 0.01 -1.6046021 -2.3002591 2.3324628
restraint 39 0.1 -2.7096028 -4.1592593 4.7314625
restraint 40 0.01 -3.0526023 -4.9692593 4.3494635
restraint 41 0.01 -2.1985989 -3.7932591 3.9834623
restraint 42 0.1 -3.1166019 -4.0872593 0.244463
restraint 43 0.01 -4.0025997 -3.7232611 0.1354628
restraint 44 0.01 -2.7016022 -3.8492591 -0.6105371
restraint 45 0.1 0.9673977 -4.3442597 2.1324625
restraint 46 0.01 0.0613976 -4.0002594 2.2544627
restraint 47 0.01 1.2133994 -4.0122595 1.2524623
restraint 48 0.1 0.1423974 0.2857409 4.5444632
restraint 49 0.01 1.0733994 -0.0232592 4.5694628
restraint 50 0.01 0.259398 1.252741 4.657464
restraint 51 0.1 2.6783926 -0.7802591 4.2994623
restraint 52 0.01 2.586395 -1.7332592 4.190464
restraint 53 0.01 3.0693953 -0.5082593 3.4464655
restraint 54 0.1 -3.9406023 0.5417409 2.6564627
restraint 55 0.01 -3.0866022 0.0617409 2.6274629
restraint 56 0.01 -4.3476019 0.1827407 3.4734621
restraint 57 0.1 -1.8146007 -0.4532595 -2.0785356
restraint 58 0.01 -1.2626023 -0.143259 -1.3295373
restraint 59 0.01 -1.3596005 -0.065259 -2.8555372
restraint 60 0.1 -1.973604 -3.2082593 -2.1045356
restraint 61 0.01 -1.0416021 -3.4512591 -2.2795374
restraint 62 0.01 -1.9286034 -2.2262611 -2.0995374
restraint 63 0.1 -3.5256021 -4.0202594 -4.2385387
restraint 64 0.01 -3.7866023 -4.8752627 -3.8915346
restraint 65 0.01 -2.9966023 -3.6522593 -3.5045369
restraint 66 0.1 0.5593977 -4.2742591 -2.3535366
restraint 67 0.01 1.0983984 -3.9592617 -1.5985374
restraint 68 0.01 0.4343982 -5.2022533 -2.1325374
restraint 69 0.1 -4.3496013 0.6107407 -1.8305373
restraint 70 0.01 -3.4386022 0.2677407 -1.9295374
restraint 71 0.01 -4.2205997 1.582741 -1.8785374
restraint 72 0.1 -0.675602 0.4257407 -4.4335423
restraint 73 0.01 0.2153983 0.0557408 -4.6165423
restraint 74 0.01 -1.1696022 0.1217408 -5.2245402
restraint 75 0.1 1.8593979 -0.6382589 -4.683537
restraint 76 0.01 1.9983999 -1.5882592 -4.6235371
restraint 77 0.01 2.387394 -0.3092594 -3.9275372
restraint 78 0.1 2.2693982 -0.7082591 -0.1955371
restraint 79 0.01 2.8533952 -0.3912592 0.5254631
restraint 80 0.01 2.706398 -0.3642592 -1.0045371
restraint 81 0.1 2.1093953 -3.4632611 -0.2245374
restraint 82 0.01 3.0633984 -3.6602592 -0.2815375
restraint 83 0.01 2.1093953 -2.4832611 -0.1815376
restraint 84 0.1 4.6423979 -4.5302591 -0.4765368
restraint 85 0.01 4.6203985 -5.1802588 -1.1875374
restraint 86 0.01 4.621398 -5.0792594 0.3174624
restraint 87 0.1 3.4103985 0.1707406 -2.5495372
restraint 88 0.01 4.3394012 -0.1272593 -2.6545346
restraint 89 0.01 3.5183949 1.1467404 -2.5545366
restraint 90 0.1 3.8253956 0.0987411 1.936463
restraint 91 0.01 4.7693973 -0.1602588 1.884462
restraint 92 0.01 3.8733943 1.0717421 2.0284629
