qm9_id,atom_idx,element,x,y,z,charge
6233,0,C,-0.6158,1.4171,0.1765,-0.461443
6233,1,C,-0.0136,0.0251,-0.009,0.123179
6233,2,C,-1.0599,-0.8948,-0.6511,-0.463817
6233,3,C,1.3377,-0.0578,-0.7839,-0.290014
6233,4,C,1.8489,-1.0938,0.248,-0.290014
6233,5,C,0.7275,-0.6426,1.2341,0.123179
6233,6,C,1.2713,0.3858,2.234,-0.463817
6233,7,C,-0.0025,-1.7469,1.9972,-0.461443
6233,8,H,0.1021,2.1311,0.5881,0.139808
6233,9,H,-0.9582,1.814,-0.7866,0.137771
6233,10,H,-1.4851,1.3923,0.8449,0.136956
6233,11,H,-1.397,-0.4676,-1.6026,0.138072
6233,12,H,-0.6633,-1.892,-0.8649,0.139698
6233,13,H,-1.9414,-1.0153,-0.0118,0.140484
6233,14,H,1.2815,-0.3763,-1.8288,0.128522
6233,15,H,1.8975,0.881,-0.7433,0.130783
6233,16,H,1.7113,-2.1238,-0.0934,0.130783
6233,17,H,2.879,-0.9856,0.5993,0.128522
6233,18,H,1.8584,1.1706,1.7473,0.139698
6233,19,H,0.4656,0.8706,2.7962,0.140484
6233,20,H,1.9279,-0.1104,2.9579,0.138072
6233,21,H,0.6717,-2.2155,2.7241,0.137771
6233,22,H,-0.8579,-1.3496,2.5571,0.136956
6233,23,H,-0.3722,-2.5361,1.3376,0.139808
106459,0,C,0.4812,-0.7032,1.3047,-0.447698
106459,1,C,0.0302,-0.0151,0.0119,-0.294863
106459,2,C,0.8007,-0.4232,-1.2307,0.060576
106459,3,C,2.3699,-0.3448,-1.3467,-0.272782
106459,4,C,2.0971,-1.2759,-2.5736,-0.131763
106459,5,C,0.9725,-1.9183,-1.6965,-0.272782
106459,6,C,1.2604,-0.3378,-3.4507,-0.169919
106459,7,C,0.4094,0.2258,-2.5875,0.171357
106459,8,C,-0.6716,1.2308,-2.7917,-0.528074
106459,9,H,0.3728,-1.7907,1.2391,0.144914
106459,10,H,1.5308,-0.4868,1.529,0.144914
106459,11,H,-0.1163,-0.3617,2.1556,0.141234
106459,12,H,-1.0372,-0.2191,-0.1496,0.131276
106459,13,H,0.1107,1.0733,0.1377,0.131276
106459,14,H,2.8106,0.6356,-1.5463,0.129075
106459,15,H,2.8923,-0.8471,-0.5255,0.125384
106459,16,H,2.8828,-1.8702,-3.0391,0.106318
106459,17,H,1.3556,-2.5775,-0.9102,0.125384
106459,18,H,0.1306,-2.3823,-2.2172,0.129075
106459,19,H,1.3592,-0.1882,-4.5173,0.115433
106459,20,H,-0.7384,1.5256,-3.843,0.154182
106459,21,H,-1.6526,0.8426,-2.4883,0.153742
106459,22,H,-0.5027,2.1385,-2.1979,0.153742
37009,0,C,-0.0616,1.5936,0.0113,-0.35959
37009,1,C,1.243,0.8508,-0.0052,0.005897
37009,2,C,2.3482,0.8497,-1.0579,-0.015752
37009,3,O,3.3571,0.8019,-0.0257,-0.497116
37009,4,C,2.3682,0.8385,1.0262,-0.015752
37009,5,C,-0.0406,0.0924,0.003,0.005897
37009,6,C,-0.5629,-0.8933,1.0449,-0.015752
37009,7,O,-1.0179,-1.7829,0.0023,-0.497116
37009,8,C,-0.5829,-0.882,-1.0392,-0.015752
37009,9,H,-0.3527,2.0963,0.9301,0.156836
37009,10,H,-0.3702,2.1061,-0.8962,0.156836
37009,11,H,2.3915,-0.0291,-1.7154,0.136495
37009,12,H,2.4267,1.7592,-1.6684,0.136346
37009,13,H,2.4584,1.7413,1.6448,0.136346
37009,14,H,2.4239,-0.0474,1.6731,0.136495
37009,15,H,0.1922,-1.3659,1.6874,0.136495
37009,16,H,-1.3914,-0.5332,1.6694,0.136346
37009,17,H,-1.4231,-0.5153,-1.6438,0.136346
37009,18,H,0.1598,-1.3476,-1.7011,0.136495
29859,0,C,-0.0254,1.4401,0.01,-0.316921
29859,1,N,-0.0532,-0.0075,0.0023,-0.347175
29859,2,C,-0.0072,-0.7931,-1.1315,-0.057705
29859,3,C,0.0756,-2.0983,-0.7158,0.041469
29859,4,C,0.121,-3.5086,-1.2097,-0.059186
29859,5,O,0.2806,-4.3022,-0.0229,-0.50945
29859,6,C,0.1351,-3.5214,1.1743,-0.059186
29859,7,C,0.0839,-2.1059,0.6962,0.041469
29859,8,C,0.0061,-0.8053,1.127,-0.057705
29859,9,H,0.999,1.8314,0.0087,0.169585
29859,10,H,-0.5456,1.8221,-0.8718,0.167754
29859,11,H,-0.5398,1.8128,0.8992,0.167754
29859,12,H,-0.0358,-0.3393,-2.1094,0.136063
29859,13,H,-0.7997,-3.8085,-1.7346,0.134144
29859,14,H,0.9651,-3.7194,-1.8804,0.13944
29859,15,H,-0.7794,-3.8271,1.7067,0.134144
29859,16,H,0.987,-3.7395,1.8327,0.13944
29859,17,H,-0.0109,-0.3622,2.11,0.136063
33387,0,C,-0.0039,-1.2142,-0.0044,-0.424294
33387,1,C,-0.0039,-0.0163,0.002,0.364535
33387,2,C,-0.0035,1.4579,0.0099,-0.270656
33387,3,C,1.3724,1.9872,-0.0004,0.364535
33387,4,C,2.4905,2.417,-0.0087,-0.424294
33387,5,C,-0.7337,1.958,-1.1872,0.248027
33387,6,N,-1.291,2.3399,-2.1222,-0.274799
33387,7,C,-0.7107,1.9451,1.2261,0.248027
33387,8,N,-1.25,2.3169,2.1756,-0.274799
33387,9,H,-0.0037,-2.2774,-0.0101,0.221859
33387,10,H,3.483,2.7982,-0.0162,0.221859
55738,0,C,-0.1198,1.5291,0.0117,-0.529054
55738,1,C,0.0905,0.024,0.0026,0.425186
55738,2,O,1.1983,-0.462,-0.0086,-0.393191
55738,3,C,-1.1773,-0.8271,0.0083,-0.422653
55738,4,C,-0.9406,-2.3162,-0.0013,0.17411
55738,5,C,-0.1836,-3.1721,1.0631,-0.295119
55738,6,C,-0.6751,-4.1805,-0.0132,-0.068439
55738,7,C,-2.0352,-3.4272,0.0015,-0.304535
55738,8,C,-0.2005,-3.1609,-1.0865,-0.295119
55738,9,H,0.8449,2.0376,0.0073,0.178615
55738,10,H,-0.7041,1.8387,-0.8622,0.166578
55738,11,H,-0.6915,1.8299,0.897,0.166578
55738,12,H,-1.7728,-0.538,0.8868,0.156609
55738,13,H,-1.7869,-0.5288,-0.8573,0.156609
55738,14,H,0.8923,-3.006,1.1359,0.149188
55738,15,H,-0.6517,-3.2453,2.0501,0.118327
55738,16,H,-0.5248,-5.2603,-0.02,0.103961
55738,17,H,-2.6393,-3.5172,0.9099,0.122417
55738,18,H,-2.6536,-3.5077,-0.8982,0.122417
55738,19,H,-0.6841,-3.2238,-2.0667,0.118327
55738,20,H,0.8741,-2.9939,-1.1745,0.149188
10785,0,O,0.046,-0.0628,0.1304,-0.399444
10785,1,C,-0.0149,1.1425,0.0136,0.401798
10785,2,C,-1.3326,1.9007,-0.041,-0.370858
10785,3,C,-1.27,3.15,-0.9341,-0.370858
10785,4,C,-0.0448,4.011,-0.6665,0.401798
10785,5,O,-0.0527,5.2185,-0.7764,-0.399444
10785,6,C,1.202,3.2826,-0.3107,-0.157944
10785,7,C,1.2193,1.9712,-0.028,-0.157944
10785,8,H,-2.1187,1.2101,-0.3541,0.177901
10785,9,H,-1.563,2.2008,0.9908,0.180917
10785,10,H,-1.2115,2.8429,-1.9877,0.180917
10785,11,H,-2.1617,3.7727,-0.8336,0.177901
10785,12,H,2.1055,3.8857,-0.3002,0.167631
10785,13,H,2.1419,1.442,0.1928,0.167631
3540,0,C,-0.0285,1.5837,-0.009,-0.281108
3540,1,C,1.5082,1.869,-0.0227,-0.281108
3540,2,C,2.0488,0.4443,0.0127,-0.152768
3540,3,C,1.143,-0.4852,-0.8487,0.15111
3540,4,O,1.3603,-1.6116,0.0696,-0.52395
3540,5,C,1.1501,-0.4383,0.929,0.15111
3540,6,C,-0.0211,0.0601,0.0311,-0.152768
3540,7,H,-0.5274,2.0173,0.8632,0.142506
3540,8,H,-0.5346,1.9709,-0.8987,0.142506
3540,9,H,1.8262,2.4091,-0.9198,0.142506
3540,10,H,1.8333,2.4556,0.8421,0.142506
3540,11,H,3.1223,0.2587,0.0133,0.133833
3540,12,H,1.1709,-0.6868,-1.9205,0.125896
3540,13,H,1.1866,-0.5833,2.0097,0.125896
3540,14,H,-0.9563,-0.4984,0.0496,0.133833
62575,0,C,0.0322,1.4175,0.0208,-0.46807
62575,1,C,-0.0761,-0.1037,-0.0536,0.140822
62575,2,C,-1.4275,-0.5243,-0.6132,-0.48002
62575,3,C,1.2621,-0.7602,-0.3472,-0.162526
62575,4,C,0.6844,-0.7884,1.0691,-0.162526
62575,5,C,0.6454,-2.3206,1.2498,0.111412
62575,6,C,2.0622,-2.7446,0.7659,-0.285825
62575,7,C,1.3818,-2.2846,-0.5559,0.111412
62575,8,O,0.1342,-2.819,-0.022,-0.493963
62575,9,H,0.9973,1.7435,0.4208,0.136762
62575,10,H,-0.087,1.8613,-0.9742,0.145531
62575,11,H,-0.7547,1.8287,0.6633,0.145531
62575,12,H,-1.5621,-0.0918,-1.6123,0.132491
62575,13,H,-1.5416,-1.6011,-0.6802,0.18758
62575,14,H,-2.2283,-0.1228,0.0201,0.132491
62575,15,H,2.1102,-0.1422,-0.6234,0.13074
62575,16,H,1.089,-0.1921,1.8804,0.13074
62575,17,H,0.1528,-2.7473,2.1235,0.133902
62575,18,H,2.9341,-2.1962,1.1324,0.132134
62575,19,H,2.21,-3.8256,0.8046,0.14748
62575,20,H,1.6465,-2.6744,-1.5388,0.133902
4562,0,C,-0.0123,1.5409,0.0104,-0.528745
4562,1,C,0.022,0.0322,-0.0003,0.176077
4562,2,C,-0.1126,-0.6857,-1.191,-0.174914
4562,3,C,-0.1121,-2.0773,-1.1966,-0.174914
4562,4,C,0.0282,-2.8046,-0.0122,0.176077
4562,5,C,0.0627,-4.3134,-0.0214,-0.528745
4562,6,C,0.1629,-2.0865,1.179,-0.174437
4562,7,C,0.1624,-0.6954,1.1845,-0.174437
4562,8,H,0.6011,1.9495,0.8191,0.154332
4562,9,H,0.3519,1.956,-0.934,0.153952
4562,10,H,-1.0327,1.917,0.1574,0.162685
4562,11,H,-0.2222,-0.1479,-2.1287,0.11551
4562,12,H,-0.22,-2.6077,-2.1387,0.11551
4562,13,H,1.0893,-4.6897,-0.1142,0.162685
4562,14,H,-0.3503,-4.7287,0.9028,0.154332
4562,15,H,-0.508,-4.7214,-0.8609,0.153952
4562,16,H,0.2724,-2.6244,2.1167,0.115541
4562,17,H,0.2704,-0.1649,2.1266,0.115541
98161,0,C,-0.6592,1.5703,-0.1872,-0.313091
98161,1,N,-1.0365,0.1721,-0.2393,-0.582634
98161,2,C,-0.2379,-0.8161,0.2295,0.574274
98161,3,O,0.8572,-0.6269,0.7319,-0.479625
98161,4,C,-0.7836,-2.2708,0.1032,-0.144271
98161,5,C,0.2364,-3.0679,-0.7467,-0.44216
98161,6,C,-0.8473,-2.8592,1.5343,-0.44216
98161,7,C,-2.1066,-2.3349,-0.5194,0.359687
98161,8,C,-3.1948,-2.4009,-1.0303,-0.53636
98161,9,H,-0.6113,2.0059,-1.1914,0.156353
98161,10,H,-1.3696,2.151,0.4117,0.156353
98161,11,H,0.3272,1.6271,0.2744,0.201208
98161,12,H,-1.9247,-0.0918,-0.6366,0.334506
98161,13,H,1.2273,-2.9632,-0.3007,0.178306
98161,14,H,-0.0418,-4.1246,-0.7768,0.151501
98161,15,H,0.2711,-2.6916,-1.7728,0.153365
98161,16,H,-1.5887,-2.3334,2.1421,0.153365
98161,17,H,-1.1214,-3.9167,1.4955,0.151501
98161,18,H,0.1319,-2.7523,2.0049,0.178306
98161,19,H,-4.1549,-2.4717,-1.4793,0.191576
76733,0,C,-0.7,1.491,-0.5192,-0.448739
76733,1,C,-0.2637,0.0431,-0.3163,-0.10354
76733,2,C,1.0428,-0.5062,-1.0138,-0.10354
76733,3,C,1.8881,0.4028,-1.9009,-0.448739
76733,4,C,1.5848,-0.9114,0.3689,0.112566
76733,5,C,2.3769,-2.1621,0.6302,-0.482373
76733,6,C,1.6445,0.2967,1.2696,-0.362531
76733,7,C,0.3135,-0.3769,1.0476,0.112566
76733,8,C,-0.5067,-0.9496,2.1697,-0.482373
76733,9,H,0.0888,2.2035,-0.2601,0.140663
76733,10,H,-0.9856,1.6774,-1.5605,0.139405
76733,11,H,-1.5697,1.7231,0.1059,0.140922
76733,12,H,-1.1039,-0.6119,-0.5738,0.116919
76733,13,H,0.7872,-1.407,-1.5834,0.116919
76733,14,H,2.1971,1.317,-1.3853,0.140663
76733,15,H,2.7982,-0.1136,-2.2264,0.140922
76733,16,H,1.3397,0.7,-2.8018,0.139405
76733,17,H,3.3946,-2.0828,0.2277,0.146849
76733,18,H,2.4679,-2.3621,1.7033,0.141001
76733,19,H,1.9079,-3.038,0.1659,0.140435
76733,20,H,2.0874,0.1122,2.2446,0.138145
76733,21,H,1.8561,1.2907,0.8832,0.13617
76733,22,H,-1.1296,-0.1804,2.6432,0.146849
76733,23,H,-1.1772,-1.7408,1.8129,0.140435
76733,24,H,0.1285,-1.3786,2.9522,0.141001
4431,0,C,0.1658,1.5234,0.0462,-0.528336
4431,1,C,-0.0382,0.0588,-0.0321,0.286391
4431,2,C,-1.1045,-0.7424,0.0077,0.286391
4431,3,C,-2.5628,-0.527,0.148,-0.528336
4431,4,O,-0.6666,-2.0584,-0.1165,-0.448772
4431,5,C,0.6935,-2.0361,-0.2327,0.711664
4431,6,O,1.401,-2.9837,-0.356,-0.403822
4431,7,O,1.0974,-0.7328,-0.1822,-0.448772
4431,8,H,0.8038,1.787,0.897,0.183558
4431,9,H,0.6518,1.9022,-0.8597,0.183558
4431,10,H,-0.7923,2.0341,0.1626,0.169681
4431,11,H,-3.1041,-0.9207,-0.7193,0.183558
4431,12,H,-2.952,-1.0348,1.0374,0.183558
4431,13,H,-2.7819,0.5391,0.2363,0.169681
103758,0,C,0.402,1.263,0.2138,-0.19519
103758,1,O,-0.1725,0.0378,-0.1964,-0.480381
103758,2,C,0.4848,-0.587,-1.2675,0.314492
103758,3,C,0.3097,0.0958,-2.6061,-0.473871
103758,4,C,1.7882,-1.3025,-0.9417,-0.391014
103758,5,C,0.5078,-2.0907,-1.179,0.314492
103758,6,C,-0.1712,-2.7976,-0.0266,-0.473871
103758,7,O,0.39,-2.7373,-2.4191,-0.480381
103758,8,C,1.1478,-3.925,-2.5389,-0.19519
103758,9,H,1.4704,1.1525,0.4483,0.130732
103758,10,H,0.2931,2.0489,-0.5461,0.13541
103758,11,H,-0.1302,1.5751,1.1157,0.153206
103758,12,H,0.8453,1.0503,-2.6416,0.139031
103758,13,H,0.6821,-0.5397,-3.4098,0.165691
103758,14,H,-0.7522,0.2912,-2.7876,0.155761
103758,15,H,2.5524,-1.334,-1.7113,0.150627
103758,16,H,2.1602,-1.2391,0.0755,0.150627
103758,17,H,-0.2014,-2.1525,0.8516,0.165691
103758,18,H,-1.2002,-3.0517,-0.3009,0.155761
103758,19,H,0.3515,-3.7223,0.2395,0.139031
103758,20,H,2.2094,-3.7546,-2.3091,0.130732
103758,21,H,0.7752,-4.7245,-1.884,0.13541
103758,22,H,1.0565,-4.2546,-3.5767,0.153206
128887,0,N,-0.0276,-1.1483,-0.0035,-0.265102
128887,1,C,-0.0387,0.0076,0.0032,0.112939
128887,2,C,-0.0143,1.426,0.011,0.265057
128887,3,N,-1.1273,2.1674,0.029,-0.219477
128887,4,N,-0.6605,3.4014,0.0303,-0.179096
128887,5,N,0.6493,3.5592,0.0149,-0.219477
128887,6,C,1.1025,2.3009,0.0021,0.265057
128887,7,C,2.4853,1.9849,-0.0168,0.112939
128887,8,N,3.605,1.6978,-0.0323,-0.265102
128887,9,H,-1.2834,4.1965,0.0425,0.39226
8356,0,C,-0.0186,1.4626,0.0091,-0.568856
8356,1,C,-0.0011,0.0077,-0.0027,-0.260891
8356,2,C,0.0136,-1.1976,-0.0128,0.423136
8356,3,C,0.0317,-2.6363,-0.0251,-0.16611
8356,4,C,0.6949,-3.6284,0.9712,-0.16719
8356,5,N,0.0562,-4.5906,-0.0422,-0.329307
8356,6,C,-1.1512,-3.6432,0.0275,-0.167189
8356,7,C,0.5886,-3.6117,-1.0999,-0.167144
8356,8,H,0.9977,1.8719,0.0081,0.180857
8356,9,H,-0.5376,1.8607,-0.8698,0.18088
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