resources.forcefield.mmff94.94s.torsion.csv Maven / Gradle / Ivy
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Open Source Chemistry Library
926
int,int,int,int,int,float,float,float
0,0,1,1,0,0.000,0.000,0.300
5,0,1,1,0,0.200,-0.800,1.500
0,1,1,1,1,0.103,0.681,0.332
5,1,1,1,1,0.144,-0.547,1.126
0,1,1,1,2,-0.295,0.438,0.584
0,1,1,1,3,0.066,-0.156,0.143
0,1,1,1,5,0.639,-0.630,0.264
0,1,1,1,6,-0.688,1.757,0.477
5,1,1,1,6,0.000,0.000,0.054
0,1,1,1,8,-1.420,-0.092,1.101
5,1,1,1,8,0.000,-0.158,0.323
0,1,1,1,11,0.593,0.662,1.120
0,1,1,1,12,-0.678,0.417,0.624
0,1,1,1,15,-0.714,0.698,0.000
0,1,1,1,34,-0.647,0.550,0.590
0,2,1,1,5,0.321,-0.411,0.144
0,3,1,1,3,0.443,0.000,-1.140
0,3,1,1,5,-0.256,0.058,0.000
0,3,1,1,6,-0.679,-0.029,0.000
0,5,1,1,5,0.284,-1.386,0.314
0,5,1,1,6,-0.654,1.072,0.279
0,5,1,1,8,-0.744,-1.235,0.337
0,5,1,1,10,0.000,0.000,0.418
0,5,1,1,11,0.000,0.516,0.291
0,5,1,1,12,0.678,-0.602,0.398
0,5,1,1,15,1.142,-0.644,0.367
0,5,1,1,25,0.000,0.000,0.295
0,5,1,1,34,0.692,-0.530,0.278
0,5,1,1,37,0.000,0.000,0.389
0,5,1,1,39,0.000,0.000,0.278
0,5,1,1,41,0.000,0.000,-0.141
0,5,1,1,56,0.000,0.000,0.324
0,5,1,1,68,0.000,0.000,0.136
0,6,1,1,6,0.408,1.397,0.961
5,6,1,1,6,0.313,-1.035,1.631
0,8,1,1,8,1.055,0.834,0.000
0,11,1,1,11,-0.387,-0.543,1.405
0,12,1,1,12,0.000,0.000,0.893
0,15,1,1,15,-0.177,0.000,0.049
0,0,1,2,0,0.000,0.000,0.000
2,0,1,2,0,0.000,0.000,0.000
5,0,1,2,0,0.000,0.000,0.000
0,0,1,2,2,0.000,0.000,-0.650
5,0,1,2,2,0.000,0.000,-0.650
0,1,1,2,1,0.419,0.296,0.282
0,1,1,2,2,-0.494,0.274,-0.630
0,1,1,2,5,0.075,0.000,0.358
0,2,1,2,2,-0.293,0.115,-0.508
0,2,1,2,5,0.301,0.104,0.507
0,3,1,2,1,0.565,-0.554,0.234
0,3,1,2,2,-0.577,-0.482,-0.427
0,3,1,2,5,0.082,0.000,0.123
0,5,1,2,1,0.000,-0.184,0.220
0,5,1,2,2,0.501,-0.410,-0.535
2,5,1,2,2,0.000,0.000,0.055
2,5,1,2,3,0.000,0.000,-0.108
0,5,1,2,5,-0.523,-0.228,0.208
2,5,1,2,37,0.000,0.000,0.000
0,6,1,2,1,-0.467,0.000,0.490
0,6,1,2,2,0.425,0.168,-0.875
0,6,1,2,5,0.000,0.136,0.396
0,8,1,2,1,-0.504,0.371,0.557
0,8,1,2,2,0.541,0.539,-1.009
0,8,1,2,5,0.000,0.204,0.464
0,0,1,3,0,0.000,0.400,0.300
2,0,1,3,0,0.000,0.500,0.350
5,0,1,3,0,0.000,0.000,0.000
0,0,1,3,1,0.000,0.000,0.550
0,0,1,3,5,0.000,0.200,0.700
0,0,1,3,7,0.000,0.400,0.400
0,1,1,3,1,0.103,0.177,0.545
0,1,1,3,5,-0.072,0.316,0.674
0,1,1,3,6,-0.117,-0.333,0.202
0,1,1,3,7,0.825,0.139,0.325
0,1,1,3,10,-0.763,1.244,0.986
0,2,1,3,5,0.663,-0.167,0.426
0,2,1,3,7,-0.758,0.112,0.563
0,5,1,3,1,-0.073,0.085,0.531
2,5,1,3,2,0.000,0.000,0.115
2,5,1,3,3,0.000,0.000,0.446
0,5,1,3,5,-0.822,0.501,1.008
0,5,1,3,6,0.000,-0.624,0.330
0,5,1,3,7,0.659,-1.407,0.308
0,5,1,3,10,-0.687,1.244,0.136
2,5,1,3,37,0.000,0.000,0.056
0,5,1,3,43,0.000,1.027,0.360
0,5,1,3,51,0.000,1.543,0.350
0,5,1,3,53,0.000,0.501,0.000
0,5,1,3,74,0.000,0.513,-0.344
0,5,1,3,75,0.000,0.511,-0.186
0,6,1,3,6,0.447,0.652,0.318
0,6,1,3,7,-0.395,0.730,-0.139
0,10,1,3,7,0.530,2.905,2.756
0,10,1,3,10,0.465,-0.241,1.850
0,0,1,4,0,0.000,0.000,0.000
0,0,1,6,0,0.000,0.000,0.200
5,0,1,6,0,0.000,-0.200,0.400
0,1,1,6,1,-0.681,0.755,0.755
5,1,1,6,1,0.000,0.243,-0.596
0,1,1,6,3,-0.547,0.000,0.320
0,1,1,6,21,0.000,0.270,0.237
0,2,1,6,21,0.102,0.460,-0.128
0,3,1,6,21,-1.652,-1.660,0.283
0,5,1,6,1,0.571,0.319,0.570
0,5,1,6,2,0.000,0.000,0.306
0,5,1,6,3,0.572,0.000,-0.304
0,5,1,6,21,0.596,-0.276,0.346
0,5,1,6,25,0.000,0.000,0.061
0,5,1,6,37,0.000,0.000,0.106
0,5,1,6,45,0.000,0.000,-0.174
0,6,1,6,1,0.229,-0.710,0.722
5,6,1,6,1,0.000,0.000,0.040
0,6,1,6,21,1.488,-3.401,-0.320
0,37,1,6,21,0.712,1.320,-0.507
0,0,1,8,0,0.000,-0.300,0.500
5,0,1,8,0,0.000,0.000,0.297
0,1,1,8,1,-0.439,0.786,0.272
5,1,1,8,1,0.115,-0.390,0.658
0,1,1,8,6,-0.608,0.339,1.496
0,1,1,8,23,-0.428,0.323,0.280
0,2,1,8,23,0.594,-0.409,0.155
0,5,1,8,1,0.393,-0.385,0.562
0,5,1,8,6,0.598,-0.158,0.399
0,5,1,8,23,-0.152,-0.440,0.357
0,0,1,9,0,0.000,0.000,0.000
5,0,1,9,0,0.000,0.000,0.000
0,5,1,9,3,0.204,-0.335,-0.352
0,5,1,9,53,0.000,0.000,0.097
0,0,1,10,0,0.000,0.000,0.300
5,0,1,10,0,0.000,0.000,0.000
0,0,1,10,3,0.000,0.000,1.000
0,1,1,10,3,-0.884,0.578,0.818
0,1,1,10,6,0.000,-0.379,0.565
0,1,1,10,28,0.750,-0.404,0.369
0,3,1,10,3,3.219,-2.699,1.875
0,3,1,10,28,0.207,0.461,0.324
0,5,1,10,1,0.000,0.000,0.706
0,5,1,10,3,-2.334,1.517,-0.065
0,5,1,10,6,0.000,0.688,0.665
0,5,1,10,28,-0.982,-0.207,0.166
0,0,1,15,0,0.000,0.000,0.400
5,0,1,15,0,0.000,0.000,0.336
0,1,1,15,1,-1.047,0.170,0.398
0,1,1,15,15,-1.438,0.263,0.501
0,1,1,15,71,-0.376,-0.133,0.288
0,5,1,15,1,1.143,-0.231,0.447
0,5,1,15,15,1.555,-0.323,0.456
0,5,1,15,37,0.000,0.000,0.459
0,5,1,15,71,0.229,0.203,0.440
0,0,1,17,0,0.000,0.000,0.350
5,0,1,17,0,0.000,0.000,0.000
0,5,1,17,1,0.000,0.000,0.536
0,5,1,17,7,0.000,0.000,0.212
0,0,1,18,0,0.000,0.000,0.100
5,0,1,18,0,0.000,0.000,0.112
0,5,1,18,1,0.000,0.000,0.000
0,5,1,18,6,0.000,0.000,0.099
0,5,1,18,32,0.000,0.585,0.388
0,5,1,18,43,0.000,-0.412,0.121
0,5,1,18,48,0.000,0.000,0.195
0,5,1,18,62,0.000,0.000,-0.088
0,0,1,19,0,0.000,0.000,0.150
5,0,1,19,0,0.000,0.000,0.179
0,5,1,19,5,0.000,0.000,0.196
0,5,1,19,6,0.000,0.000,0.176
0,5,1,19,12,0.000,0.000,0.152
0,0,1,20,0,0.000,0.000,0.350
5,0,1,20,0,0.000,0.000,0.350
0,5,1,20,5,0.000,0.000,0.344
0,5,1,20,20,0.000,0.000,0.361
0,0,1,22,0,0.000,0.000,0.236
5,0,1,22,0,0.000,0.000,0.236
0,0,1,25,0,0.000,0.000,0.300
5,0,1,25,0,0.000,0.000,0.251
0,1,1,25,1,0.000,-0.207,0.232
0,1,1,25,32,0.000,0.288,0.218
0,5,1,25,1,0.000,0.152,0.235
0,5,1,25,6,0.000,0.000,0.495
0,5,1,25,32,0.000,-0.130,0.214
0,5,1,25,43,0.000,0.000,0.466
0,5,1,25,72,0.000,0.000,0.243
0,0,1,26,0,0.000,0.000,0.450
5,0,1,26,0,0.000,0.000,0.376
0,5,1,26,12,0.000,0.000,0.439
0,5,1,26,71,0.000,0.000,0.472
0,0,1,34,0,0.000,0.000,0.250
5,0,1,34,0,0.000,0.000,0.198
0,1,1,34,36,0.000,0.000,0.187
0,5,1,34,1,0.000,0.000,0.247
0,5,1,34,36,0.000,0.000,0.259
0,0,1,37,0,0.000,0.000,0.200
5,0,1,37,0,0.000,0.000,0.000
0,1,1,37,37,0.000,0.449,0.000
0,5,1,37,37,0.000,-0.420,0.391
0,6,1,37,37,0.000,0.000,0.150
0,0,1,39,0,0.000,0.000,0.000
5,0,1,39,0,0.000,0.000,0.000
0,1,1,39,63,0.000,-0.080,-0.056
0,5,1,39,63,0.000,0.000,-0.113
0,0,1,40,0,0.000,0.000,0.250
5,0,1,40,0,0.000,0.000,0.297
0,5,1,40,28,0.000,-0.105,0.000
0,5,1,40,37,0.000,0.000,0.468
0,0,1,41,0,0.000,0.600,0.000
0,1,1,41,32,0.000,1.263,0.000
0,5,1,41,32,0.000,0.000,-0.106
0,5,1,41,72,0.000,0.632,0.000
0,0,1,43,0,0.000,0.000,0.150
5,0,1,43,0,0.000,0.000,0.297
0,5,1,43,18,0.357,-0.918,0.000
0,5,1,43,25,0.000,0.000,0.061
0,5,1,43,28,-0.249,0.382,0.343
0,0,1,45,0,0.000,0.000,0.100
0,5,1,45,32,0.000,0.000,0.125
0,0,1,46,0,0.000,0.000,-0.500
0,5,1,46,7,0.000,0.000,-0.540
0,0,1,54,0,0.000,0.000,0.000
2,0,1,54,0,0.000,0.000,0.000
5,0,1,54,0,0.000,0.000,0.000
0,5,1,54,3,0.000,0.000,-0.315
0,5,1,54,36,0.000,0.000,0.315
0,0,1,55,0,0.000,0.000,0.000
5,0,1,55,0,0.000,0.000,0.000
0,5,1,55,36,0.000,-0.058,0.084
0,5,1,55,57,0.000,-0.058,-0.092
0,0,1,56,0,0.000,0.000,-0.300
0,1,1,56,36,0.875,0.668,-0.015
0,1,1,56,57,-0.870,0.775,-0.406
0,5,1,56,36,-0.958,-0.629,-0.372
0,5,1,56,57,0.952,-0.715,-0.483
0,0,1,57,0,0.000,0.000,0.000
5,0,1,57,0,0.000,0.000,0.000
0,0,1,58,0,0.000,0.000,0.000
0,0,1,62,0,0.000,0.000,0.250
0,5,1,62,18,0.000,0.000,0.270
0,0,1,63,0,0.000,0.000,0.000
5,0,1,63,0,0.000,0.000,0.000
0,0,1,64,0,0.000,0.000,0.000
5,0,1,64,0,0.000,0.000,0.000
0,0,1,67,0,0.000,0.000,0.000
5,0,1,67,0,0.000,0.000,0.000
0,0,1,68,0,0.000,0.000,0.400
0,1,1,68,1,-0.117,0.090,0.751
0,1,1,68,23,0.373,0.153,0.635
0,1,1,68,32,-0.090,-0.169,0.075
0,5,1,68,1,0.134,-0.112,0.329
0,5,1,68,23,-0.361,-0.202,0.560
0,5,1,68,32,0.072,0.218,0.093
0,0,1,73,0,0.000,0.000,0.500
0,5,1,73,32,0.000,0.000,0.509
0,5,1,73,72,0.000,0.000,0.443
0,0,1,75,0,0.000,0.000,0.000
0,0,1,78,0,0.000,0.000,0.000
0,0,1,80,0,0.000,0.000,0.000
0,0,1,81,0,0.000,0.000,0.000
0,0,2,2,0,0.000,12.000,0.000
1,0,2,2,0,0.000,1.800,0.000
5,0,2,2,0,0.000,12.000,0.000
0,1,2,2,1,-0.403,12.000,0.000
0,1,2,2,2,0.000,12.000,0.000
1,1,2,2,2,-0.418,2.089,-0.310
0,1,2,2,5,0.000,12.000,0.000
1,1,2,2,5,0.412,2.120,0.269
1,2,2,2,2,0.094,1.621,0.877
0,2,2,2,5,0.000,12.000,0.000
1,2,2,2,5,0.317,1.421,-0.870
0,3,2,2,5,0.000,12.000,0.000
0,5,2,2,5,0.000,12.000,0.000
1,5,2,2,5,-0.406,1.767,0.000
0,5,2,2,6,0.000,12.000,0.000
0,5,2,2,37,0.000,12.000,0.000
0,5,2,2,40,0.000,12.000,0.000
0,5,2,2,41,0.000,12.000,0.000
0,5,2,2,45,0.000,12.000,0.000
0,5,2,2,62,0.000,12.000,0.000
1,0,2,3,0,0.000,2.500,0.000
1,1,2,3,1,0.136,1.798,0.630
1,1,2,3,5,0.497,2.405,0.357
1,1,2,3,6,-0.211,1.925,-0.131
1,1,2,3,7,-0.401,2.028,-0.318
1,1,2,3,10,0.000,2.237,-0.610
1,2,2,3,1,-0.325,1.553,-0.487
1,2,2,3,5,-0.295,2.024,-0.590
1,2,2,3,6,-0.143,1.466,0.000
1,2,2,3,7,0.362,1.978,0.000
1,2,2,3,9,0.296,1.514,0.481
1,2,2,3,10,0.000,1.599,0.380
1,5,2,3,1,0.213,1.728,-0.042
1,5,2,3,5,-0.208,1.622,0.223
1,5,2,3,6,0.359,1.539,0.194
1,5,2,3,7,0.000,2.046,0.000
1,5,2,3,9,-0.290,1.519,-0.470
1,5,2,3,10,0.000,1.409,0.254
1,0,2,4,0,0.000,0.000,0.000
0,0,2,6,0,0.000,3.100,0.000
2,0,2,6,0,0.000,3.600,0.000
5,0,2,6,0,0.000,3.600,0.000
0,2,2,6,1,-1.953,3.953,-1.055
0,2,2,6,3,-1.712,2.596,-0.330
0,2,2,6,29,-0.215,2.810,-0.456
0,5,2,6,1,1.951,3.936,1.130
0,5,2,6,3,1.719,2.628,0.360
0,5,2,6,29,0.216,2.808,0.456
1,0,2,9,0,0.000,1.800,0.000
0,0,2,10,0,0.000,6.000,0.000
2,0,2,10,0,0.000,6.000,0.000
5,0,2,10,0,0.000,6.000,0.000
0,0,2,15,0,0.000,1.423,0.000
2,0,2,15,0,0.000,1.423,0.000
5,0,2,15,0,0.000,1.423,0.000
0,0,2,17,0,0.000,1.423,0.000
0,0,2,18,0,0.000,0.000,0.000
2,0,2,18,0,0.000,0.000,0.000
5,0,2,18,0,0.000,0.000,0.000
0,0,2,19,0,0.000,0.000,0.000
0,0,2,20,0,0.000,0.000,0.000
2,0,2,20,0,0.000,0.000,0.000
0,0,2,22,0,0.000,0.000,0.000
2,0,2,22,0,0.000,0.000,0.000
5,0,2,22,0,0.000,0.000,0.000
0,0,2,25,0,0.000,0.000,0.000
0,0,2,30,0,0.000,12.000,0.000
0,0,2,34,0,0.000,0.000,0.000
2,0,2,34,0,0.000,0.000,0.000
1,0,2,37,0,0.000,2.000,0.000
1,1,2,37,37,0.000,2.952,-0.079
1,2,2,37,37,0.000,1.542,0.434
1,5,2,37,37,0.000,1.308,-0.357
1,0,2,39,0,0.000,6.000,0.000
0,0,2,40,0,0.000,3.700,0.000
2,0,2,40,0,0.000,3.600,0.000
5,0,2,40,0,0.000,3.600,0.000
0,2,2,40,28,0.000,3.305,-0.530
0,5,2,40,28,0.139,3.241,0.139
0,0,2,41,0,0.000,1.200,0.000
2,0,2,41,0,0.000,1.800,0.000
0,2,2,41,32,0.000,1.235,0.000
0,5,2,41,32,0.000,1.231,0.000
0,0,2,43,0,0.000,3.600,0.000
2,0,2,43,0,0.000,3.600,0.000
0,0,2,45,0,0.000,2.200,0.000
2,0,2,45,0,0.000,1.800,0.000
0,2,2,45,32,0.000,2.212,0.000
0,5,2,45,32,0.000,2.225,0.000
0,0,2,46,0,0.000,1.800,0.000
2,0,2,46,0,0.000,1.800,0.000
0,0,2,55,0,0.000,4.800,0.000
0,0,2,56,0,0.000,4.800,0.000
0,0,2,62,0,0.000,8.000,0.000
0,2,2,62,23,1.693,7.903,0.532
0,5,2,62,23,-1.696,7.897,-0.482
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1,0,2,67,0,0.000,1.800,0.000
1,0,2,81,0,0.000,4.800,0.000
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1,1,3,3,6,-0.081,-0.125,0.132
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0,1,3,6,24,-1.166,5.078,-0.545
0,1,3,6,37,-0.677,5.854,0.521
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0,5,3,6,2,0.159,6.586,0.216
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0,7,3,6,1,0.682,7.184,-0.935
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0,7,3,6,24,1.662,6.152,-0.058
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0,40,3,9,27,0.000,16.000,0.178
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0,1,3,10,28,-0.259,5.934,1.326
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0,5,3,10,3,-0.705,5.383,0.234
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0,7,3,10,6,1.234,8.372,-0.539
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