resources.forcefield.mmff94.stbn.csv Maven / Gradle / Ivy

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Open Source Chemistry Library
There is a newer version: 2024.11.2
282
int,int,int,int,float,float
0,1,1,1,0.206,0.206
0,1,1,2,0.136,0.197
0,1,1,3,0.211,0.092
0,1,1,5,0.227,0.070
0,1,1,6,0.173,0.417
0,1,1,8,0.136,0.282
0,1,1,10,0.187,0.338
0,1,1,11,0.209,0.633
0,1,1,12,0.176,0.386
0,1,1,15,0.139,0.217
0,1,1,34,0.236,0.436
0,1,1,37,0.152,0.260
0,1,1,39,0.144,0.595
0,1,1,41,0.122,0.051
0,1,1,56,0.262,0.451
0,1,1,68,0.186,0.125
0,2,1,2,0.282,0.282
0,2,1,3,0.206,0.022
0,2,1,5,0.234,0.088
0,2,1,6,0.183,0.387
0,2,1,8,0.214,0.363
0,3,1,5,0.157,0.115
0,3,1,6,-0.036,0.456
0,3,1,10,0.038,0.195
0,5,1,5,0.115,0.115
0,5,1,6,0.013,0.436
0,5,1,8,0.027,0.358
0,5,1,9,0.040,0.418
0,5,1,10,0.043,0.261
0,5,1,11,0.003,0.452
0,5,1,12,-0.018,0.380
0,5,1,15,0.018,0.255
0,5,1,18,0.121,0.218
0,5,1,20,0.069,0.327
0,5,1,22,0.055,0.267
0,5,1,34,-0.003,0.342
0,5,1,37,0.074,0.287
0,5,1,39,0.092,0.607
0,5,1,40,0.023,0.335
0,5,1,41,0.093,0.118
0,5,1,54,0.016,0.343
0,5,1,55,0.030,0.397
0,5,1,56,0.031,0.384
0,5,1,68,0.041,0.216
0,6,1,6,0.320,0.320
0,6,1,37,0.310,0.160
0,11,1,11,0.586,0.586
0,12,1,12,0.508,0.508
0,1,2,1,0.250,0.250
0,1,2,2,0.203,0.207
2,1,2,2,0.222,0.269
2,1,2,3,0.244,0.292
0,1,2,5,0.215,0.128
2,1,2,37,0.246,0.260
1,2,2,2,0.250,0.219
2,2,2,3,0.155,0.112
0,2,2,5,0.207,0.157
1,2,2,5,0.267,0.159
0,2,2,6,0.118,0.576
2,2,2,37,0.143,0.172
0,2,2,40,0.289,0.390
0,2,2,41,0.191,-0.047
1,3,2,5,0.264,0.156
0,5,2,5,0.140,0.140
0,5,2,6,0.213,0.502
2,5,2,37,0.153,0.288
0,5,2,40,0.070,0.463
0,5,2,41,0.191,0.005
0,1,3,1,0.358,0.358
2,1,3,2,0.246,0.409
2,1,3,3,0.303,0.145
0,1,3,5,0.321,0.183
0,1,3,6,0.338,0.732
0,1,3,7,0.154,0.856
0,1,3,10,0.223,0.732
2,1,3,37,0.217,0.207
1,2,3,5,0.407,0.159
1,2,3,6,0.429,0.473
1,2,3,7,0.214,0.794
1,2,3,9,0.227,0.610
1,2,3,10,0.298,0.600
1,3,3,5,0.251,0.133
1,3,3,6,0.066,0.668
1,3,3,7,-0.093,0.866
0,5,3,5,0.126,0.126
0,5,3,6,0.174,0.734
0,5,3,7,0.032,0.805
0,5,3,9,0.037,0.669
0,5,3,10,0.169,0.619
0,5,3,40,0.087,0.685
0,5,3,54,0.098,0.210
0,6,3,7,0.494,0.578
4,6,3,20,1.179,0.752
2,6,3,37,0.350,0.175
0,7,3,10,0.771,0.353
0,7,3,20,0.865,-0.181
2,7,3,37,0.707,0.007
0,9,3,40,0.680,0.260
0,10,3,10,1.050,1.050
4,20,3,20,0.536,0.536
0,40,3,40,0.482,0.482
0,1,6,1,0.309,0.309
0,1,6,2,0.157,0.375
0,1,6,3,-0.153,0.252
0,1,6,21,0.256,0.143
0,1,6,37,0.163,0.375
0,2,6,3,-0.228,0.052
0,2,6,29,0.259,0.163
4,3,6,20,0.456,0.379
0,3,6,24,0.215,0.064
0,3,6,37,-0.225,-0.320
0,8,6,21,0.304,0.055
0,10,6,21,0.419,0.158
0,18,6,33,0.309,0.120
4,20,6,20,0.739,0.739
0,29,6,37,0.130,0.241
0,31,6,31,0.227,0.227
0,1,8,1,0.312,0.312
0,1,8,6,0.212,0.354
0,1,8,23,0.309,0.135
0,6,8,23,0.418,0.020
4,20,8,20,0.653,0.653
0,20,8,23,0.128,0.122
0,23,8,23,0.190,0.190
0,1,9,3,0.326,0.580
0,3,9,27,0.464,0.222
0,1,10,1,0.063,0.063
0,1,10,3,-0.021,0.340
0,1,10,6,-0.024,0.374
0,1,10,28,0.155,-0.051
0,3,10,3,-0.219,-0.219
0,3,10,6,0.497,0.513
0,3,10,28,0.137,0.066
0,28,10,28,0.081,0.081
0,1,15,1,0.125,0.125
0,1,15,15,0.012,0.238
0,1,15,37,0.048,0.229
0,1,15,71,0.080,-0.012
0,15,15,71,0.172,-0.068
0,37,15,71,0.187,-0.027
0,71,15,71,0.045,0.045
0,1,18,1,0.023,0.023
0,1,18,6,0.003,0.213
0,1,18,32,-0.091,0.390
0,1,18,43,-0.008,0.607
0,6,18,6,0.088,0.088
0,6,18,32,0.123,0.369
0,32,18,32,0.404,0.404
0,32,18,43,0.384,0.281
0,43,18,43,0.428,0.428
0,1,20,5,0.290,0.098
0,1,20,20,0.179,0.004
0,3,20,5,-0.049,0.171
4,3,20,20,0.607,0.437
0,5,20,5,0.182,0.182
0,5,20,6,0.051,0.312
0,5,20,8,0.072,0.226
0,5,20,12,0.014,0.597
0,5,20,20,0.101,0.079
0,5,20,30,0.108,0.123
4,6,20,20,0.823,0.396
4,8,20,20,0.701,0.369
0,12,20,20,0.310,0.000
4,20,20,20,0.283,0.283
4,20,20,30,0.340,0.529
0,1,22,5,0.067,0.174
0,1,22,22,0.199,0.039
0,5,22,5,0.254,0.254
0,5,22,22,0.181,0.108
5,22,22,22,0.000,0.000
0,5,26,5,-0.121,-0.121
0,5,30,20,0.251,0.007
0,5,30,30,0.267,0.054
4,20,30,30,0.413,0.705
0,1,34,1,0.202,0.202
0,1,34,36,0.160,-0.009
0,36,34,36,0.087,0.087
0,1,37,37,0.485,0.311
1,2,37,37,0.321,0.235
1,3,37,37,0.179,0.217
0,5,37,37,0.279,0.250
0,5,37,38,0.267,0.389
0,5,37,63,0.216,0.434
0,5,37,64,0.167,0.364
0,5,37,69,0.273,0.391
0,6,37,37,0.830,0.339
0,15,37,37,0.650,0.259
0,37,37,37,-0.411,-0.411
0,37,37,38,-0.424,-0.466
0,37,37,40,0.429,0.901
0,37,37,63,-0.173,-0.215
0,37,37,64,-0.229,-0.229
0,37,37,69,-0.244,-0.555
0,38,37,38,-0.516,-0.516
0,37,38,37,-0.342,-0.342
0,37,38,38,-0.164,-1.130
0,1,39,63,0.313,0.500
0,23,39,63,-0.131,0.422
0,23,39,65,-0.122,0.281
0,63,39,63,0.469,0.469
0,63,39,65,0.741,0.506
0,65,39,65,0.706,0.706
0,1,40,28,0.238,0.091
0,1,40,37,0.153,0.590
0,2,40,28,0.342,0.156
0,3,40,28,0.228,0.104
0,28,40,28,0.094,0.094
0,28,40,37,0.186,0.423
0,1,41,32,0.503,0.943
0,2,41,32,0.594,0.969
0,5,41,32,0.276,0.852
0,32,41,32,0.652,0.652
0,18,43,23,0.377,0.057
0,23,43,23,0.082,0.082
0,63,44,63,0.591,0.591
0,63,44,65,0.857,0.978
0,50,49,50,0.072,0.072
0,1,54,3,0.192,-0.051
0,1,54,36,0.240,0.079
0,3,54,36,0.005,0.127
0,36,54,36,0.148,0.148
0,1,55,36,0.189,0.033
0,1,55,57,0.166,0.211
0,36,55,36,0.106,0.106
0,36,55,57,0.093,0.080
0,1,56,36,0.211,-0.040
0,1,56,57,0.026,0.386
0,36,56,36,0.101,0.101
0,36,56,57,0.108,0.068
0,5,57,55,0.043,0.420
0,55,57,55,0.125,0.125
0,56,57,56,0.431,0.431
0,58,57,58,0.732,0.732
0,63,59,63,0.497,0.497
0,63,59,65,0.723,0.874
0,5,63,39,0.009,0.654
0,5,63,44,-0.015,0.446
0,5,63,59,0.067,0.588
0,5,63,64,0.055,0.370
0,5,63,66,0.110,0.464
0,37,63,39,0.178,0.523
0,37,63,64,-0.045,0.497
0,39,63,64,0.422,0.409
0,39,63,66,0.436,0.525
0,44,63,64,0.581,0.426
0,44,63,66,0.542,0.365
0,59,63,64,0.852,0.332
0,59,63,66,0.775,0.300
0,5,64,63,0.086,0.345
0,5,64,64,0.085,0.369
0,5,64,65,0.051,0.436
0,5,64,66,0.113,0.452
0,37,64,63,0.059,0.299
0,37,64,64,0.277,0.377
0,63,64,64,0.206,0.030
0,63,64,66,0.171,0.078
0,64,64,65,0.079,0.403
0,65,64,66,0.406,0.066
0,39,65,64,0.528,0.644
0,39,65,66,0.397,0.258
0,44,65,64,0.816,0.543
0,59,65,64,1.177,0.594
0,63,66,64,0.213,-0.173
0,63,66,66,0.234,0.077
0,64,66,65,-0.149,0.383
0,65,66,66,0.199,0.101
0,1,68,1,0.217,0.217
0,1,68,23,0.285,0.050
0,1,68,32,-0.047,0.503
0,23,68,23,0.145,0.145
0,23,68,32,-0.182,0.504
0,32,69,37,1.018,0.418
0,37,69,37,-0.169,-0.169
0,31,70,31,0.210,0.210
0,5,78,78,0.279,0.250
0,5,78,81,0.083,0.250
0,78,78,81,-0.398,0.314
0,5,80,81,-0.101,0.691
0,81,80,81,0.732,0.732
0,36,81,78,0.021,0.368
0,36,81,80,0.018,0.422
0,78,81,80,0.366,0.419