smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:25][c:22]1[c:23]([c:18]([c:19]([c:20]([c:21]1[C:26]([H:27])([H:28])[H:29])[H:30])[H:31])[N:17]([H:32])[C:15](=[O:16])[C:14]([H:33])([H:34])[C:13]([H:35])([H:36])[N:12]2[C:37]([C:38]([N:8]([C:9]([C:11]2([H:43])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:39])[H:40])([H:41... | [
-5.265842914581299,
-3.3172669410705566,
-0.5391179919242859,
-4.887702941894531,
-2.574915885925293,
0.7349650263786316,
-4.609577178955078,
-3.2714250087738037,
1.5294660329818726,
-5.722317218780518,
-1.9470369815826416,
1.064527988433838,
-3.7373220920562744,
-1.7569600343704224,
0.5... | [
-660653.0625
] | [
5.089311599731445,
6.542364597320557,
5.417997360229492,
-11.963122367858887,
-4.274029731750488,
-0.5184634923934937,
-1.0284602642059326,
2.525235652923584,
-1.6190204620361328,
3.571115493774414,
-3.301567792892456,
0.6974121928215027,
6.031362056732178,
5.6392974853515625,
-2.3366959... |
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H... | [
-5.544282913208008,
-0.6509619951248169,
0.6845800280570984,
-4.40343713760376,
-0.5262060165405273,
-0.30565500259399414,
-4.560771942138672,
-0.36427798867225647,
-1.4984450340270996,
-3.186492919921875,
-0.5982369780540466,
0.2700439989566803,
-3.078094005584717,
-0.8081619739532471,
... | [
-660686.5625
] | [
-1.447213888168335,
0.6112089157104492,
-5.980841159820557,
-3.2425730228424072,
-0.958426833152771,
11.020075798034668,
-1.6966193914413452,
0.6186689138412476,
-10.631662368774414,
9.844359397888184,
-4.035844802856445,
7.757627010345459,
-2.7913551330566406,
-0.09170190989971161,
-2.7... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
-7.763307094573975,
-0.5646550059318542,
0.2292730063199997,
-6.978076934814453,
-0.3514679968357086,
0.9561650156974792,
-6.880791187286377,
-1.0578759908676147,
-1.0567200183868408,
-5.878203868865967,
-0.23119699954986572,
-1.5183310508728027,
-4.966310977935791,
-0.08489199727773666,
... | [
-660193.875
] | [
85.31689453125,
-108.03585052490234,
-15.686236381530762,
-13.33780288696289,
4.1730523109436035,
10.53232479095459,
-180.2489471435547,
-169.6461181640625,
37.21270751953125,
-36.6064338684082,
11.844943046569824,
-27.43735122680664,
29.325105667114258,
179.02638244628906,
113.322845458... |
[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:45])[N:14]([H:44])[C:15](=[O:16])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:42])([H:43])[C:22]([H:40])([H:41])[C:23]([H:38])([H:39])[N:24]2[C:30]([C:29]([O:28][C:26]([C:25]2([H:36])[H:37])([H:27])[H:35])([H:33])[H:34])([H:31])[H:32])[C:10]([H:11])([H:1... | [
-4.98825216293335,
-0.8722620010375977,
2.485771894454956,
-4.431822776794434,
-0.6228579878807068,
1.1173770427703857,
-3.214176893234253,
0.018170999363064766,
0.9532210230827332,
-2.7021749019622803,
0.2648009955883026,
-0.3155690133571625,
-3.4079198837280273,
-0.13491399586200714,
-... | [
-660651.9375
] | [
-0.778685986995697,
0.6730163097381592,
-0.36419054865837097,
-0.5215537548065186,
-0.8118783235549927,
-4.703613758087158,
0.9325889348983765,
0.5959177613258362,
1.822037696838379,
-10.438578605651855,
-5.87950325012207,
5.197829723358154,
1.8079431056976318,
0.8728532195091248,
1.2436... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
7.366806983947754,
1.6183340549468994,
-0.1809370070695877,
7.510375022888184,
0.9116719961166382,
-1.0048069953918457,
6.081632137298584,
2.1882169246673584,
-0.20652200281620026,
5.0031418800354,
1.3592779636383057,
-0.09525600075721741,
3.752168893814087,
1.9729269742965698,
-0.147695... | [
-660657.75
] | [
4.1595354080200195,
-1.9482494592666626,
0.20281334221363068,
-0.12994346022605896,
0.27338749170303345,
0.8924026489257812,
-7.297395706176758,
1.8605971336364746,
-0.19091719388961792,
-3.9843456745147705,
0.4502301514148712,
-0.09517873823642731,
6.808004856109619,
-0.002409588312730193... |
[H+:45].[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C:11](=[O:12])[C:13](=[O:14])[N:15]([H:38])[C:16]([H:17])([H:18])[C@:19]2([C:32]([C:29]([C:28]([N:20]2[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])([H:35])[H:36])([H:30])[H:31])([H:33])[H:34])[H:37])[O:3][C-:2]([H:44])[C:1]([H:46])([H:47])[H:... | [
5.322926998138428,
2.9677979946136475,
0.7214140295982361,
4.676808834075928,
2.6231629848480225,
-0.6528229713439941,
3.7742929458618164,
1.6529209613800049,
-0.5132480263710022,
4.135136127471924,
0.24791499972343445,
-0.4172079861164093,
5.411410808563232,
-0.3069399893283844,
-0.7567... | [
-660320.25
] | [
138.6436309814453,
-58.34846496582031,
-133.71575927734375,
-99.25115203857422,
116.88687133789062,
68.1495590209961,
-72.7899398803711,
-146.17494201660156,
34.629974365234375,
-44.210227966308594,
14.137598991394043,
-30.56127166748047,
-87.7838134765625,
115.04891204833984,
33.0704917... |
[H:37][C:27](=[C:22]1[C:21](=[C:20]([C-:19]([C:24](=[O:25])[N:23]1[H:26])[C:17](=[O:18])[N:16]([H:41])[C:15]([H:42])([H:43])[C@:14]2([C:11]([C:8]([C:7]([N:6]2[C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])([H:45])[H:46])([H:9])[H:10])([H:12])[H:13])[H:44])[O:39][H:40])[C:30]([H:31])([H:32])[C:29]([H:33])([H:34])[C+:28](... | [
-6.847698211669922,
-1.1217060089111328,
-0.5160319805145264,
-7.389185905456543,
-0.4935239851474762,
-0.005090000107884407,
-7.229471206665039,
-1.9932270050048828,
-0.7552210092544556,
-6.7076568603515625,
-0.6944559812545776,
-1.602396011352539,
-5.5176591873168945,
-1.4908599853515625... | [
-660278.9375
] | [
91.27143859863281,
-8.421475410461426,
-149.65338134765625,
-61.00873565673828,
69.3086929321289,
72.13004302978516,
-76.89329528808594,
-97.5687026977539,
-16.509117126464844,
-6.9397711753845215,
-4.325227737426758,
42.99304962158203,
-1.9428409337997437,
123.07610321044922,
201.237503... |
[H+:41].[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C-:8]([C:6]([N:5]([C:35]([C:34]2([H:38])[H:39])([H:36])[H:37])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:7])[H:4... | [
-7.466458797454834,
-1.8620059490203857,
-1.1091779470443726,
-6.353081226348877,
-2.070802927017212,
-1.5417250394821167,
-7.430142879486084,
-0.3719260096549988,
-0.6250090003013611,
-6.525803089141846,
-0.32371899485588074,
0.5121139883995056,
-5.193460941314697,
-0.6446740031242371,
... | [
-660248.625
] | [
63.12281799316406,
-29.278478622436523,
-46.49734115600586,
-57.88503646850586,
3.940566301345825,
27.44574546813965,
-169.72348022460938,
-134.2231903076172,
78.09785461425781,
-36.22863006591797,
-28.579618453979492,
51.30305480957031,
-24.721036911010742,
42.33090591430664,
113.878646... |
[H:44][c:39]1[c:40]([c:41]([c:36]([c:37]([c:38]1[H:45])[H:46])[C:35]([H:47])([H:48])[C:32]([H:33])([H:34])[N:30]([H:31])[C:28](=[O:29])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:26])([H:27])[C:6]([H:7])([H:8])[C:9]([H:24])([H:25])[N:10]2[C:15]([C:14]([O:13][C:12]([C:11]2([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:16])[H:17... | [
0.8608139753341675,
3.227108955383301,
0.08309400081634521,
1.130105972290039,
2.041152000427246,
-0.04865900054574013,
2.3156630992889404,
1.5280940532684326,
-0.3607479929924011,
2.4389400482177734,
0.5117939710617065,
-0.37389400601387024,
3.523128032684326,
2.2966690063476562,
-0.524... | [
-660651.6875
] | [
-1.1427472829818726,
2.3911547660827637,
0.8431697487831116,
5.239156723022461,
4.310520172119141,
-3.7672929763793945,
-2.986008882522583,
-7.948366165161133,
0.4020277261734009,
-3.7176449298858643,
3.5813028812408447,
0.7937945127487183,
3.043179750442505,
7.400324821472168,
3.3344457... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C:27]([H:28])([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:3... | [
5.886657238006592,
2.7482950687408447,
0.2780109941959381,
5.042967796325684,
1.5789580345153809,
0.12363599985837936,
5.495543956756592,
0.43138599395751953,
-0.3214550018310547,
4.51856803894043,
-0.7568359971046448,
-0.381866991519928,
3.154866933822632,
-0.7452859878540039,
-0.146570... | [
-660262.3125
] | [
156.5155487060547,
-186.71424865722656,
-57.07534408569336,
-125.06797790527344,
-11.531455993652344,
63.59941101074219,
-382.1949768066406,
-37.38374328613281,
121.47957611083984,
-18.980186462402344,
-18.009180068969727,
-10.07916259765625,
39.75739288330078,
96.70538330078125,
64.0265... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16](=[O:17])[N:18]([H:19])[C:20]([H:41])([H:42])[C:21]([H:39])([H:40])[C:22]([H:37])([H:38])[N:23]2[C:29]([C:28]([O:27][C:25]([C:24]2([H:35])[H:36])([H:26])[H:34])([H:32])[H:33])([H:30... | [
-6.471376895904541,
-1.0688300132751465,
0.7984009981155396,
-5.106308937072754,
-0.5456990003585815,
0.47079798579216003,
-4.3376898765563965,
0.09139300137758255,
1.4357010126113892,
-3.0725080966949463,
0.5577110052108765,
1.1378040313720703,
-2.5491909980773926,
0.39333799481391907,
... | [
-660649.875
] | [
1.0126709938049316,
-1.7067368030548096,
0.7327757477760315,
0.25181975960731506,
1.4223437309265137,
1.079399585723877,
-1.8800729513168335,
-2.256082534790039,
-5.038196563720703,
3.50614070892334,
1.7525604963302612,
1.4766626358032227,
-11.188535690307617,
-2.9208076000213623,
8.0456... |
[H:44][C@@:14]1([C:11]([C:8]([C:7]([N:6]1[C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])([H:45])[H:46])([H:9])[H:10])([H:12])[H:13])[C:15]([H:42])([H:43])[N:16]([H:41])[C:17](=[O:18])[C:19]2=[C:20]([C:21]3=[C:22]([C:27]([C:28]([C:29]([C:30]3([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[N:23]([C:24]2=[O:25... | [
-1.3921170234680176,
-0.41385599970817566,
-2.5034239292144775,
-1.9144829511642456,
0.100102998316288,
-3.305957078933716,
-0.705420970916748,
-1.1343179941177368,
-2.9414660930633545,
-0.8224130272865295,
0.31783801317214966,
-1.9366600513458252,
-2.3748209476470947,
-1.1245410442352295,... | [
-660684.875
] | [
-3.8259804248809814,
-5.281074047088623,
2.9101970195770264,
-0.14964468777179718,
1.9003090858459473,
-2.9529612064361572,
1.867505669593811,
-1.0502638816833496,
-2.9317386150360107,
2.06882381439209,
2.384307861328125,
1.191631555557251,
5.936907768249512,
0.9618692398071289,
-2.88550... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
-6.98074197769165,
-2.8730430603027344,
-0.2166299968957901,
-6.351677894592285,
-3.586074113845825,
0.32662999629974365,
-6.786212921142578,
-1.5580159425735474,
0.2410389930009842,
-5.54508113861084,
-1.0063890218734741,
0.12563399970531464,
-5.407378196716309,
0.3005400002002716,
0.59... | [
-660659.3125
] | [
-0.4873155355453491,
-4.337986946105957,
-1.5666866302490234,
-0.2649337649345398,
0.6152893304824829,
-0.7284095287322998,
1.8990294933319092,
6.76716423034668,
2.072580337524414,
2.7201406955718994,
2.4389078617095947,
-0.14025890827178955,
-1.502579927444458,
-6.499002456665039,
-1.70... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16](=[O:17])[N:18]([H:19])[C:20]([H:41])([H:42])[C:21]([H:39])([H:40])[C:22]([H:37])([H:38])[N:23]2[C:29]([C:28]([O:27][C:25]([C:24]2([H:35])[H:36])([H:26])[H:34])([H:32])[H:33])([H:30... | [
-8.064492225646973,
-1.2655309438705444,
0.8553280234336853,
-6.662789821624756,
-0.823514997959137,
0.5640050172805786,
-5.760765075683594,
-1.6541889905929565,
-0.08362500369548798,
-4.467944145202637,
-1.2352410554885864,
-0.33528000116348267,
-4.052594184875488,
0.03083599917590618,
... | [
-660652.625
] | [
0.3233461081981659,
0.5918859839439392,
1.1426677703857422,
0.611839771270752,
-1.5698301792144775,
-1.3106499910354614,
-3.061192274093628,
4.316457271575928,
2.781395435333252,
4.608368396759033,
-0.18328049778938293,
-1.4565973281860352,
-10.507757186889648,
-9.826848983764648,
-0.588... |
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H... | [
1.1268329620361328,
3.1397640705108643,
1.4942489862442017,
1.1884679794311523,
1.6725300550460815,
1.1239169836044312,
0.9348549842834473,
0.785057008266449,
1.9189889430999756,
1.5633280277252197,
1.464028000831604,
-0.1529099941253662,
1.680050015449524,
2.2793290615081787,
-0.7322999... | [
-660682.375
] | [
-1.266956090927124,
-3.372576951980591,
4.266520023345947,
1.2035561800003052,
14.128911972045898,
-2.3303375244140625,
-0.5476157069206238,
-5.733566761016846,
8.93656063079834,
0.4872218370437622,
2.7382469177246094,
-9.641895294189453,
-0.9302030801773071,
-0.7221673727035522,
2.32001... |
[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:45])[N:14]([H:44])[C:15](=[O:16])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:42])([H:43])[C:22]([H:40])([H:41])[C:23]([H:38])([H:39])[N:24]2[C:30]([C:29]([O:28][C:26]([C:25]2([H:36])[H:37])([H:27])[H:35])([H:33])[H:34])([H:31])[H:32])[C:10]([H:11])([H:1... | [
-6.7258620262146,
-1.7694710493087769,
-0.36530399322509766,
-5.744178771972656,
-0.5774000287055969,
-0.2862659990787506,
-4.368985176086426,
-0.6154500246047974,
-0.15200699865818024,
-3.6544480323791504,
0.3752020001411438,
0.0033209999091923237,
-4.232611179351807,
1.5196260213851929,
... | [
-660244.25
] | [
175.36741638183594,
-60.49101257324219,
-141.1595916748047,
-106.47496795654297,
3.651563882827759,
25.33443260192871,
-188.4717254638672,
-210.78575134277344,
-31.487979888916016,
147.89901733398438,
92.53601837158203,
19.86493682861328,
-77.70695495605469,
229.6531982421875,
48.7957496... |
[H+:13].[H+:41].[H:25][C-:17]1[C-:16]([C+:21]([N-:20][C-:19]([C+:18]1[H:24])[H:23])[H:22])[C@:15]2([C+:12]([C@@:11]3([C:35]([C:32]([C@:30]([C:28]2([H:29])[H:38])([N:10]3[C+:9]([H:40])[C-:7]([N:6]([H:42])[C:5]([H:43])([H:44])[C:4]([H:45])([H:46])[O:3][C:1]([H:2])([H:47])[H:48])[O-:8])[H:31])([H:33])[H:34])([H:36])[H:37]... | [
6.556212902069092,
0.0391089990735054,
1.6406949758529663,
7.646117210388184,
-0.19779300689697266,
1.1307209730148315,
5.637279033660889,
-0.42084699869155884,
0.7491859793663025,
5.516810894012451,
-0.054604001343250275,
-0.5690730214118958,
4.36207914352417,
-0.8847249746322632,
-1.46... | [
-660254.4375
] | [
95.75858306884766,
-165.65220642089844,
-56.977272033691406,
-43.48655319213867,
9.885666847229004,
33.47421646118164,
-75.78466033935547,
-55.28729248046875,
1.3103749752044678,
18.21771240234375,
31.0634822845459,
-51.645748138427734,
-24.99295997619629,
113.11682891845703,
261.5513916... |
[H:46][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[H:45])[C:12]([H:43])([H:44])[N:13]([H:42])[C:14](=[O:15])[C:16]2([C:32]([C:31]([N:19]([C:18]([C:17]2([H:39])[H:40])([H:37])[H:38])[C:20](=[O:21])[N:22]([C:23]([H:24])([H:25])[H:26])[C:27]([H:28])([H:29])[H:30])([H:35])[H:36])([H:33])[H:34])[H:41])[O:5][C:1]([H:2])([H:3])[H:4... | [
0.9579460024833679,
2.3953440189361572,
-0.6061519980430603,
-0.08754599839448929,
2.250636100769043,
-0.8747010231018066,
1.4339890480041504,
3.0659749507904053,
-1.3274940252304077,
0.9970300197601318,
2.840769052505493,
0.3919140100479126,
1.5579969882965088,
1.1168450117111206,
-0.62... | [
-660651.6875
] | [
-4.618131637573242,
6.6156907081604,
-1.104768991470337,
2.015742778778076,
0.5010046362876892,
1.1697638034820557,
0.88592928647995,
-0.43396425247192383,
0.9885703921318054,
0.17771662771701813,
-0.33433985710144043,
-0.4772455394268036,
7.713042736053467,
-7.287702560424805,
-1.328265... |
[H:47][C:43]1=[C:44]([O:45][C:41](=[C:42]1[H:48])[C:2](=[O:1])[N:3]([H:4])[C:5]2([C:33]([C:31]([N:9]([C:8]([C:6]2([H:7])[H:39])([H:37])[H:38])[C:10](=[O:11])[N:12]([H:13])[C:14]3([C:19]([C:18]([C:17]([C:16]([C:15]3([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])[H:30])([H:32])[H:36])([H:34])[... | [
-2.330817937850952,
-2.227595090866089,
1.257246971130371,
-1.7242649793624878,
-1.7681829929351807,
0.30451300740242004,
-2.1526939868927,
-0.733739972114563,
-0.44777101278305054,
-1.5470410585403442,
-0.3909269869327545,
-1.1798299551010132,
-3.367767095565796,
0.015116999857127666,
-... | [
-660664.6875
] | [
0.6592749953269958,
-3.4949264526367188,
2.666569948196411,
-0.4795069098472595,
6.351179122924805,
-8.675456047058105,
1.7310781478881836,
2.509793758392334,
-4.5844316482543945,
1.0060079097747803,
-1.1570043563842773,
-0.7181498408317566,
-10.802225112915039,
-2.704355001449585,
6.648... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-5.024125099182129,
-2.5553150177001953,
0.19838400185108185,
-5.166933059692383,
-1.2510210275650024,
0.9703419804573059,
-5.987318992614746,
-0.6555770039558411,
0.5562819838523865,
-5.340609073638916,
-1.438207983970642,
2.032227039337158,
-3.966291904449463,
-0.4821850061416626,
0.92... | [
-660659.9375
] | [
2.8449554443359375,
8.816469192504883,
2.778994083404541,
-11.4940767288208,
-6.422686576843262,
-3.6909379959106445,
2.5928616523742676,
-1.9195324182510376,
3.6325221061706543,
0.277556836605072,
1.5718010663986206,
-2.996112108230591,
7.1770453453063965,
2.496340751647949,
1.987093329... |
[H+:7].[H+:20].[H:15][C-:14]([H:16])/[C:9](=[C:10](/[H:23])\[C:11]([H:21])([H:22])[C:12](=[C:13]([H:17])[H:18])[H:19])/[C:8]([H:24])([H:25])/[C:5](=[N+:3](\[H:4])/[C:2](=[O:1])[C:26]([H:47])([H:48])[N:27]1[C-:32]([N:31]([C:30]2([C:28]1=[O:29])[C:41]([C:38]([C:36]([C:35]2([H:45])[H:46])([H:37])[H:44])([H:39])[H:40])([H:... | [
0.150067999958992,
-0.2817089855670929,
0.5682340264320374,
0.06604299694299698,
0.903810977935791,
0.44942399859428406,
-1.1202620267868042,
1.5943269729614258,
0.6354870200157166,
-1.3085479736328125,
2.468885898590088,
0.5214080214500427,
-2.4780399799346924,
0.5734609961509705,
0.670... | [
-660309.9375
] | [
14.239953994750977,
-22.99557876586914,
-6.721652030944824,
-68.62095642089844,
73.82524871826172,
18.095577239990234,
-46.90077209472656,
-258.155029296875,
20.20347023010254,
-22.431283950805664,
150.3354949951172,
-23.954952239990234,
-15.991401672363281,
143.32469177246094,
77.203720... |
[H:32][c:14]1[c:13]([c:12]([c:11]([c:10]([c:15]1[N:16]2[C:21]([C:20]([C:19]([C:18]([C:17]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])[C:8](=[O:9])[N+:7](=[C:6]([C:39]([H:40])([H:41])[H:42])[C:43]([H:44])([H:45])[H:46])[H:38])[H:37])[N+:34](=[O:36])[O-:35])[H:33].[H:4][C-:3]([H:5])[C:1]([... | [
3.810817003250122,
1.0119869709014893,
-2.375739097595215,
2.955641984939575,
0.5080699920654297,
-2.613373041152954,
3.88429594039917,
2.030306100845337,
-1.2764559984207153,
3.1376700401306152,
2.7636330127716064,
-1.4974290132522583,
4.754961013793945,
2.148750066757202,
-1.2231500148... | [
-660100.3125
] | [
104.83219909667969,
-40.26283264160156,
-26.849563598632812,
-64.16911315917969,
-26.78024673461914,
1.105019211769104,
-370.3280944824219,
-142.5250244140625,
7.708871841430664,
9.657245635986328,
29.67164421081543,
-2.054795503616333,
292.5596008300781,
70.7735595703125,
50.43823242187... |
[H+:24].[H:25]/[C-:8]=[C:9]\1/[C-:10]([C:11]([C:12]([C:13]([C:14]1([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[H:23].[H:6][C:5](=[N+:3]([H:4])[C:2](=[O:1])[C:26]([H:47])([H:48])[N:27]1[C:28](=[O:29])[C:30]2([C:41]([C:38]([C:36]([C:35]2([H:45])[H:46])([H:37])[H:44])([H:39])[H:40])([H:42])[H:43])[N:31]([C... | [
-1.4383920431137085,
-1.890086054801941,
1.3176870346069336,
-0.7088369727134705,
-1.0670260190963745,
0.6139640212059021,
-0.7615979909896851,
0.3552969992160797,
0.8144320249557495,
-0.33334699273109436,
0.8637199997901917,
0.22641199827194214,
-1.762403964996338,
0.6760810017585754,
1... | [
-660231.3125
] | [
85.2010498046875,
80.39130401611328,
-77.54490661621094,
-79.10768127441406,
-10.9459228515625,
58.10288619995117,
-88.33870697021484,
-243.2330780029297,
109.77864074707031,
73.1119613647461,
115.28839874267578,
-111.48538208007812,
-57.32404327392578,
142.95578002929688,
145.4884948730... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
2.152332067489624,
3.8461990356445312,
1.3533849716186523,
2.599581003189087,
2.4155919551849365,
1.6877310276031494,
1.7541990280151367,
2.060715913772583,
2.1819920539855957,
3.380652904510498,
2.377976894378662,
2.312791109085083,
2.8276150226593018,
1.4334299564361572,
0.424041986465... | [
-660068.5
] | [
114.57148742675781,
-75.9193115234375,
-143.90933227539062,
-67.2455062866211,
-3.734165906906128,
-74.61101531982422,
-27.62218475341797,
-35.807838439941406,
17.83030891418457,
78.43425750732422,
-12.888606071472168,
36.47163391113281,
6.867178440093994,
87.29313659667969,
117.95620727... |
[H:25][c:22]1[c:23]([c:18]([c:19]([c:20]([c:21]1[C:26]([H:27])([H:28])[H:29])[H:30])[H:31])[N:17]([H:32])[C:15](=[O:16])[C:14]([H:33])([H:34])[C:13]([H:35])([H:36])[N:12]2[C:37]([C:38]([N:8]([C:9]([C:11]2([H:43])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:39])[H:40])([H:41... | [
-7.115603923797607,
0.015646999701857567,
0.02209099940955639,
-5.9118428230285645,
0.8945279717445374,
0.3281230032444,
-6.077698230743408,
1.4939810037612915,
1.2259670495986938,
-5.697723865509033,
1.5485060214996338,
-0.5234619975090027,
-4.751346111297607,
0.11781200021505356,
0.619... | [
-660655.9375
] | [
9.502337455749512,
1.640987753868103,
1.8542873859405518,
-10.016233444213867,
5.960147380828857,
-6.073080539703369,
1.0000728368759155,
-1.0249158143997192,
-2.8876852989196777,
-0.5255048871040344,
-0.9195461273193359,
4.7600908279418945,
6.946001052856445,
-4.870579719543457,
1.02040... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])[C:13](=[O:14])[C:15](=[O:16])[N:17]([H:40])[C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C:24]([H:25])([H:26])[H:27])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
8.966043472290039,
-0.281700998544693,
0.4054200053215027,
7.588167190551758,
-0.6433650255203247,
-0.12666000425815582,
6.647313117980957,
0.1939699947834015,
0.5154380202293396,
5.33123779296875,
0.07257799804210663,
0.20122399926185608,
4.461863994598389,
0.9389050006866455,
0.8686209... | [
-660650.8125
] | [
-10.365196228027344,
-0.46050649881362915,
-1.8944250345230103,
6.871964454650879,
-3.87475323677063,
-2.6227598190307617,
0.09025995433330536,
3.0968735218048096,
2.9411444664001465,
-6.626510143280029,
1.5810717344284058,
0.424638956785202,
6.697549343109131,
-4.785266876220703,
-3.366... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
-3.5702428817749023,
-3.102832078933716,
0.1637990027666092,
-3.1760430335998535,
-3.76282000541687,
0.9322720170021057,
-4.469592094421387,
-3.555567979812622,
-0.24549399316310883,
-2.838073968887329,
-3.0262770652770996,
-0.6362379789352417,
-3.875684976577759,
-1.735079050064087,
0.7... | [
-660623.25
] | [
-1.5224708318710327,
5.6074347496032715,
2.800471782684326,
0.4420325756072998,
-3.0501487255096436,
1.3282321691513062,
-1.3112465143203735,
-2.1581692695617676,
-1.2070496082305908,
1.5419361591339111,
-0.09366089105606079,
-1.6112663745880127,
4.25662088394165,
-6.919930934906006,
0.9... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
-6.923532009124756,
-1.7277369499206543,
-1.0742930173873901,
-7.769081115722656,
-2.374356985092163,
-0.8448110222816467,
-6.115096092224121,
-1.7357230186462402,
0.07662100344896317,
-4.972352981567383,
-0.9928960204124451,
0.07191599905490875,
-4.211391925811768,
-1.0343209505081177,
... | [
-660660.5
] | [
-2.6400468349456787,
0.033255163580179214,
-4.009323596954346,
0.9170796275138855,
1.3250541687011719,
-1.5797852277755737,
4.818572044372559,
0.7829371690750122,
5.7203474044799805,
3.1764659881591797,
0.9414992332458496,
2.5831618309020996,
-5.166472911834717,
-1.759427547454834,
-3.97... |
[H:26][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:27])[C:14]([H:28])([H:29])[C:12](=[O:13])[N:11]([H:30])[C:10]2([C:31]([C:5]([N:6]([C:8]([C:9]2([H:35])[H:36])([C:37]([H:38])([H:39])[H:40])[C:41]([H:42])([H:43])[H:44])[H:7])([C:1]([H:2])([H:3])[H:4])[C:45]([H:46])([H:47])[H:48])([H:32])[H:33])[H:34])[N+:21](=[O:22])[O... | [
-3.393281936645508,
-0.606158971786499,
2.6903860569000244,
-3.5328209400177,
0.46521100401878357,
2.8019139766693115,
-2.6356019973754883,
-0.9287099838256836,
3.4007771015167236,
-4.329613208770752,
-1.102283000946045,
2.939694881439209,
-2.9652740955352783,
-0.9743180274963379,
1.2588... | [
-660593.6875
] | [
2.4291627407073975,
-0.0037946272641420364,
-7.160469055175781,
-0.23627839982509613,
2.7437243461608887,
0.4074670672416687,
1.6914575099945068,
-1.0654033422470093,
3.245590925216675,
-2.6074841022491455,
-1.6215746402740479,
1.4540477991104126,
3.5477523803710938,
-5.221349239349365,
... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C:11](=[O:12])[C:13](=[O:14])[N:15]([H:38])[C:16]([H:17])([H:18])[C@:19]2([C:32]([C:29]([C:28]([N:20]2[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])([H:35])[H:36])([H:30])[H:31])([H:33])[H:34])[H:37])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:4... | [
-3.538757085800171,
-3.7660460472106934,
-0.23732000589370728,
-4.061835765838623,
-2.4465930461883545,
0.06708399951457977,
-3.0705020427703857,
-1.3484899997711182,
-0.12953700125217438,
-3.4846880435943604,
-0.1721460074186325,
0.14732800424098969,
-4.741889953613281,
0.1355849951505661... | [
-660277.4375
] | [
80.78070831298828,
-78.12007904052734,
-73.97306823730469,
-110.319580078125,
39.36933898925781,
15.200349807739258,
-16.1451416015625,
-154.9718780517578,
1.9091458320617676,
-52.32931900024414,
48.693546295166016,
-4.074010372161865,
-110.38581848144531,
87.34082794189453,
82.602012634... |
[H:47][C:43]1=[C:44]([O:45][C:41](=[C:42]1[H:48])[C:2](=[O:1])[N:3]([H:4])[C:5]2([C:33]([C:31]([N:9]([C:8]([C:6]2([H:7])[H:39])([H:37])[H:38])[C:10](=[O:11])[N:12]([H:13])[C:14]3([C:19]([C:18]([C:17]([C:16]([C:15]3([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])[H:30])([H:32])[H:36])([H:34])[... | [
-4.051669120788574,
2.2093091011047363,
-0.17895199358463287,
-3.9109079837799072,
1.0110299587249756,
-0.025479000061750412,
-2.7258410453796387,
0.42094001173973083,
0.2523379921913147,
-2.695789098739624,
-0.579928994178772,
0.35860198736190796,
-1.496170997619629,
1.1686780452728271,
... | [
-660660.4375
] | [
-4.70026159286499,
2.2602732181549072,
-1.4217864274978638,
5.674565315246582,
-6.4008307456970215,
1.1850703954696655,
5.0802531242370605,
-7.375455856323242,
1.776163101196289,
-3.2899668216705322,
0.6612067222595215,
0.02646278217434883,
3.751993417739868,
10.526910781860352,
0.331234... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C:11](=[O:12])[C:13](=[O:14])[N:15]([H:38])[C:16]([H:17])([H:18])[C@:19]2([C:32]([C:29]([C:28]([N:20]2[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])([H:35])[H:36])([H:30])[H:31])([H:33])[H:34])[H:37])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:4... | [
-1.0085150003433228,
-3.3395700454711914,
0.21454499661922455,
-2.0513761043548584,
-2.503542900085449,
-0.5115690231323242,
-2.8863821029663086,
-1.8657439947128296,
0.4530690014362335,
-3.4240610599517822,
-0.6584950089454651,
0.051993999630212784,
-4.7104620933532715,
-0.576748013496398... | [
-660649
] | [
-7.738397598266602,
6.318597793579102,
-1.7484242916107178,
7.163695335388184,
-8.710037231445312,
-7.40311861038208,
-3.0453615188598633,
9.323317527770996,
5.149801254272461,
0.3994165360927582,
1.9705429077148438,
-2.2530517578125,
4.454683780670166,
-2.0915868282318115,
2.50298357009... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C:27]([H:28])([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:3... | [
-1.6802419424057007,
-4.627370834350586,
0.12689000368118286,
-1.8221149444580078,
-3.1421899795532227,
0.26877400279045105,
-1.0374079942703247,
-2.429460048675537,
1.1653239727020264,
-1.1577529907226562,
-1.0571470260620117,
1.2537280321121216,
-2.064608097076416,
-0.36837801337242126,
... | [
-660662.875
] | [
0.5808649659156799,
0.5759129524230957,
-1.4923783540725708,
0.30300572514533997,
0.18817082047462463,
1.5198169946670532,
-2.9348227977752686,
-0.816923975944519,
-1.0003302097320557,
-1.219101071357727,
2.489734411239624,
-1.2396656274795532,
3.556213140487671,
-8.194125175476074,
-2.8... |
[H+:27].[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C-:25]([H:26])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:3... | [
-7.547170162200928,
-0.7798810005187988,
-1.6190040111541748,
-6.597230911254883,
-0.5358210206031799,
-2.337912082672119,
-6.940291881561279,
-1.252526044845581,
-0.4070039987564087,
-6.098328113555908,
-0.3958379924297333,
0.2943600118160248,
-4.959350109100342,
-0.2773649990558624,
-0... | [
-660243.75
] | [
139.92079162597656,
-172.8153533935547,
-143.36683654785156,
-57.87657928466797,
-6.251635551452637,
29.729209899902344,
-137.2962188720703,
-89.17767333984375,
33.86502456665039,
1.4919716119766235,
28.13438606262207,
63.89869689941406,
-93.0116195678711,
156.7125244140625,
75.671600341... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
-4.510807991027832,
-0.10948999971151352,
2.5336201190948486,
-5.594241142272949,
-0.06152699887752533,
2.455703020095825,
-4.248732089996338,
-0.4169290065765381,
3.542854070663452,
-4.109439849853516,
0.8845329880714417,
2.3521299362182617,
-3.929658889770508,
-1.0944119691848755,
1.51... | [
-660622.25
] | [
1.8471735715866089,
-5.089850902557373,
-4.161474227905273,
-2.582533121109009,
0.2897031903266907,
0.4902516305446625,
0.037649817764759064,
0.4158911406993866,
3.307098388671875,
1.1930474042892456,
2.4968018531799316,
0.5095639228820801,
1.2822068929672241,
4.484185695648193,
7.310938... |
[H+:14].[H:15][C:12]\1=[C:13]=[C:8]([C:9](=[C:10](/[C:11]1=[N+:16](\[H:43])/[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]([C:26]([H:39])([H:40])[C-:27]([H:37])[H:38])[C:30]([H:31])([H:32])[C:29]([H:33])([H:34])[C-:28]([H:35])[H:36])[H:44])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:... | [
5.257771015167236,
3.7305049896240234,
-0.40679100155830383,
5.73675012588501,
2.27291202545166,
-0.24423499405384064,
6.352068901062012,
1.9707260131835938,
-1.0849519968032837,
6.20743989944458,
2.139962911605835,
0.6630929708480835,
4.409365177154541,
1.3382220268249512,
-0.2930350005... | [
-660232.125
] | [
101.66580200195312,
-123.58100128173828,
-156.66798400878906,
-76.26728820800781,
-9.480865478515625,
-34.06014633178711,
-1.584473967552185,
-5.469772815704346,
1.9793986082077026,
20.508731842041016,
-19.746355056762695,
44.13396453857422,
50.48570251464844,
96.28343200683594,
-0.44284... |
[H:44][c:4]1[c:5]([c:6]([c:7]([c:2]([c:3]1[H:45])[C:1]([H:46])([H:47])[H:48])[N:8]([H:38])[C:9](=[O:10])[C:11](=[O:12])[N:13]([H:14])[C:15]([H:36])([H:37])[C:16]([H:34])([H:35])[C:17]([H:32])([H:33])[N:18]2[C:24]([C:23]([O:22][C:20]([C:19]2([H:30])[H:31])([H:21])[H:29])([H:27])[H:28])([H:25])[H:26])[C:39]([H:40])([H:41... | [
-5.173439025878906,
-1.9299529790878296,
-0.18800699710845947,
-5.151288986206055,
-0.4316200017929077,
-0.13391000032424927,
-6.323421955108643,
0.29386600852012634,
0.0045889997854828835,
-6.294060230255127,
1.6760029792785645,
0.06519199907779694,
-5.089633941650391,
2.3449440002441406,... | [
-660651.4375
] | [
-0.023545661941170692,
1.3776832818984985,
0.6114531755447388,
2.2935497760772705,
0.4977685511112213,
0.9708980917930603,
0.8652793765068054,
0.6495939493179321,
-0.7215175628662109,
-0.7861839532852173,
0.612545371055603,
0.10950464010238647,
-0.9674330949783325,
-1.298890233039856,
0.... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])[C:13](=[O:14])[C:15](=[O:16])[N:17]([H:40])[C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C:24]([H:25])([H:26])[H:27])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-7.531811237335205,
-1.6745580434799194,
-1.0241069793701172,
-7.581460952758789,
-0.42052701115608215,
-0.15554000437259674,
-6.604909896850586,
0.5333449840545654,
-0.5200049877166748,
-5.301875114440918,
0.33677199482917786,
-0.18073000013828278,
-4.400115013122559,
1.272035002708435,
... | [
-660648.875
] | [
2.774405002593994,
8.412116050720215,
3.8684873580932617,
-5.790286064147949,
-8.10714054107666,
-0.3766191303730011,
3.3240153789520264,
4.134488582611084,
-1.8287577629089355,
6.2611589431762695,
2.61834979057312,
-0.7538774013519287,
-6.8952765464782715,
-5.429102420806885,
2.33092093... |
[H+:27].[H+:40].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])/[C:13](=[C:15](/[N-:17][C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C+:24]([H:25])[H:26])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])\[O-:16])/[O-:14])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:4... | [
8.916205406188965,
0.5967789888381958,
0.7473130226135254,
7.53334379196167,
0.9041240215301514,
0.5864070057868958,
6.869894027709961,
-0.17073899507522583,
0.14899100363254547,
5.416109085083008,
-0.2668760120868683,
0.0003279999946244061,
4.573852062225342,
0.6943550109863281,
0.10188... | [
-660230.75
] | [
62.05885314941406,
-132.29782104492188,
-67.6937026977539,
-134.78570556640625,
104.28915405273438,
25.893268585205078,
-102.43937683105469,
-129.2602996826172,
-54.298397064208984,
81.74943542480469,
-62.04850387573242,
-30.326799392700195,
-86.87981414794922,
220.66744995117188,
102.05... |
[H+:11].[H:28][c:16]1[c:17]([c:18]2=[O+:24][C:23]([O+:22]=[c:19]2[c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:12]([C-:10]([N:9]([C:32]([C:31]3([H:35])[H:36])([H:33])[H:34])[C:7](=[O:8])[N:6]([C-:40]([H:45])[H:46])[C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[H:39])([H:37])[H:38])[H:21])([H:25])[H:26])[H:27].[H:42][C-... | [
4.137925148010254,
-1.5711150169372559,
-1.4170160293579102,
4.089070796966553,
-2.1849141120910645,
-2.3968310356140137,
5.2455668449401855,
-1.666159987449646,
-1.1448249816894531,
3.4233291149139404,
-1.9044430255889893,
-0.7717999815940857,
3.9277119636535645,
-0.27070099115371704,
-... | [
-660229.1875
] | [
98.48636627197266,
-56.591949462890625,
-107.85546875,
-2.519165277481079,
-5.0047149658203125,
35.897727966308594,
-42.82821273803711,
-2.970876693725586,
7.739212512969971,
-36.27500915527344,
-19.3082218170166,
44.88619613647461,
111.76516723632812,
51.857574462890625,
176.71687316894... |
[H+:36].[H:22][c:19]1[c:20]([c:15]([c:16]([c:17]([c:18]1[H:23])[O:24][C:25]([H:26])([H:27])[H:28])[H:29])[N:14]([H:30])[C:12](=[O:13])[N:11]2[C@@:10]([C-:34]([C:32]([C:31]2([H:38])[H:39])([H:33])[H:37])[H:35])([H:40])[C:8](=[O:9])[N:7]([H:41])[C:6]([H:42])([H:43])[C:3]([H:4])([H:5])[C:2]([H:44])([H:45])[C:1]([H:46])([H... | [
-5.062099933624268,
-3.420149087905884,
-0.6922249794006348,
-5.4119181632995605,
-2.073275089263916,
-0.2520599961280823,
-4.440990924835205,
-0.8397179841995239,
-0.6207370162010193,
-4.37455415725708,
-0.9416890144348145,
-1.6995049715042114,
-5.027444839477539,
-0.1559389978647232,
-... | [
-660231.125
] | [
103.37641143798828,
-51.57609939575195,
-40.35675811767578,
-112.27381134033203,
30.993467330932617,
-23.895065307617188,
-9.89709758758545,
-257.7110290527344,
-67.94429016113281,
20.03763198852539,
3.6773247718811035,
-5.5135626792907715,
-116.2933120727539,
188.88827514648438,
54.6649... |
[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:45])[N:14]([H:44])[C:15](=[O:16])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:42])([H:43])[C:22]([H:40])([H:41])[C:23]([H:38])([H:39])[N:24]2[C:30]([C:29]([O:28][C:26]([C:25]2([H:36])[H:37])([H:27])[H:35])([H:33])[H:34])([H:31])[H:32])[H:13])[C:9]([H:10]... | [
6.296411037445068,
2.828221082687378,
0.15474799275398254,
5.940743923187256,
1.3931119441986084,
0.0046709999442100525,
4.59614896774292,
1.1836700439453125,
0.04300300031900406,
4.079687118530273,
-0.2648890018463135,
-0.023212000727653503,
4.990471839904785,
-1.4273459911346436,
-0.27... | [
-660311.1875
] | [
219.65948486328125,
-131.06719970703125,
-78.31434631347656,
-95.96036529541016,
29.218242645263672,
40.07973098754883,
-158.88255310058594,
-74.16472625732422,
-4.504406452178955,
39.54696273803711,
33.270668029785156,
-18.212627410888672,
-102.44807434082031,
84.367431640625,
47.166038... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
7.008027076721191,
-2.842864990234375,
-1.217674970626831,
7.141452789306641,
-2.4784231185913086,
-2.2337989807128906,
6.349205017089844,
-1.7776540517807007,
-0.35158899426460266,
4.972622871398926,
-1.3877609968185425,
-0.9119849801063538,
4.243264198303223,
-0.372763991355896,
-0.185... | [
-660650.5625
] | [
-0.6689868569374084,
3.7268755435943604,
4.16049337387085,
0.9146202206611633,
-0.4204198122024536,
-3.204801082611084,
-5.598081111907959,
-0.8315154910087585,
-3.8884341716766357,
5.578131675720215,
-0.5569185018539429,
2.6424989700317383,
-1.472253680229187,
2.016977310180664,
0.24493... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])[C:13](=[O:14])[C:15](=[O:16])[N:17]([H:40])[C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C:24]([H:25])([H:26])[H:27])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-8.766063690185547,
-0.6323860287666321,
0.7632430195808411,
-7.278742790222168,
-0.9371209740638733,
0.6767979860305786,
-6.628098011016846,
0.2302429974079132,
0.21468700468540192,
-5.279448986053467,
0.2131350040435791,
0.05140300095081329,
-4.453022003173828,
-0.877249002456665,
0.30... | [
-660652.625
] | [
10.442727088928223,
0.608729362487793,
-1.5066555738449097,
-5.553951740264893,
-5.715496063232422,
2.5685760974884033,
-0.9547863602638245,
4.335118770599365,
-1.302587628364563,
5.999230861663818,
0.866867184638977,
-1.0152121782302856,
-10.16532039642334,
2.6078243255615234,
0.4012000... |
[H+:25].[H+:36].[H:24][C:23]1=[C:18]([C:19](=[C:20]([C:21](=[C-:22]1)[C:26]([H:27])([H:28])[H:29])[H:30])[H:31])[N:17]([H:32])[C:15](=[O:16])[C:14]([H:33])([H:34])[C-:13]([H:35])[N+:12](=[C:37]([H:41])[H:42])[C:11]([H:43])([H:44])[C:9]([H:10])([H:45])[N:8]([C-:38]([H:39])[H:40])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1... | [
-4.574160099029541,
-4.148702144622803,
-0.20495100319385529,
-5.03205680847168,
-2.7506420612335205,
-0.37257900834083557,
-5.932546138763428,
-2.5464720726013184,
0.21125400066375732,
-5.383008003234863,
-2.5040719509124756,
-1.4276130199432373,
-4.1693339347839355,
-2.014940023422241,
... | [
-660198.25
] | [
53.52461624145508,
-71.121337890625,
-61.237789154052734,
-255.14443969726562,
-176.18344116210938,
-106.43545532226562,
-17.551719665527344,
-15.55646800994873,
2.3478071689605713,
2.019467353820801,
-20.862943649291992,
9.525341987609863,
253.29037475585938,
300.1366882324219,
123.4548... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
-3.508661985397339,
-2.9074950218200684,
-1.111588954925537,
-2.6871140003204346,
-3.067126989364624,
-0.4176439940929413,
-4.3448028564453125,
-3.522763967514038,
-0.7897779941558838,
-3.198982000350952,
-3.242511034011841,
-2.09820294380188,
-3.907742977142334,
-1.4329160451889038,
-1.... | [
-660622.5625
] | [
-1.9165287017822266,
6.1655354499816895,
-0.5807416439056396,
1.735452651977539,
-0.5422842502593994,
1.3054027557373047,
-1.1288186311721802,
-2.510840892791748,
0.5161653757095337,
0.31102070212364197,
-2.386690139770508,
-2.3471193313598633,
4.237720012664795,
-5.893666744232178,
-3.6... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
4.6181321144104,
0.045719001442193985,
-1.8496390581130981,
3.8213820457458496,
0.16730399429798126,
-0.7223640084266663,
3.2746310234069824,
1.21492600440979,
-0.7674829959869385,
4.2987799644470215,
0.1002039983868599,
0.1853799968957901,
2.7548329830169678,
-1.075430989265442,
-0.8848... | [
-660216.8125
] | [
112.86705780029297,
-81.5953140258789,
-102.5064697265625,
-134.6221160888672,
16.316221237182617,
1.250694990158081,
9.293025970458984,
-53.00910186767578,
7.422913551330566,
19.28492546081543,
-12.435123443603516,
49.46798324584961,
39.323463439941406,
87.28508758544922,
111.3191070556... |
[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C:19]2([C:35]([C:34]([N:22]([C:21]([C:20]2([H:42])[H:43])([H:40])[H:41])[C:23](=[O:24])[N:25]([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])([H:38])[H:39])([H:36])[H:37... | [
-7.307516098022461,
-0.20644499361515045,
0.1448100060224533,
-8.337398529052734,
0.11574099957942963,
0.2900960147380829,
-7.215612888336182,
-0.6917579770088196,
-0.8322979807853699,
-7.038825035095215,
-0.9188159704208374,
0.9319909811019897,
-6.529510021209717,
0.9628940224647522,
0.... | [
-660649.25
] | [
-2.7367398738861084,
-4.500985145568848,
-0.20497509837150574,
1.3430395126342773,
-1.724626064300537,
-0.34124845266342163,
0.1592688113451004,
0.21668389439582825,
1.01007878780365,
-0.014721968211233616,
0.4738244414329529,
-1.0142114162445068,
5.4865803718566895,
5.594707012176514,
0... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])[C:13](=[O:14])[C:15](=[O:16])[N:17]([H:40])[C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C:24]([H:25])([H:26])[H:27])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-8.092975616455078,
-0.8810399770736694,
0.39831098914146423,
-6.661856174468994,
-0.5300210118293762,
0.7740439772605896,
-5.9208269119262695,
-0.40915200114250183,
-0.42398199439048767,
-4.599242210388184,
-0.09893599897623062,
-0.3528600037097931,
-3.8863019943237305,
0.1149590015411377... | [
-660649.6875
] | [
10.304244041442871,
2.3898491859436035,
-0.2589015066623688,
-5.934391498565674,
-1.1398835182189941,
5.774647235870361,
-0.38093671202659607,
-0.2945294976234436,
-4.570332050323486,
5.7253241539001465,
1.2806594371795654,
-0.6663448810577393,
-9.763840675354004,
-2.402339458465576,
-3.... |
[H+:37].[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16](=[O:17])[N:18]([H:19])[C:20]([H:41])([H:42])[C:21]([H:39])([H:40])/[C:22](=[N+:23](/[C:24]([H:35])([H:36])[C-:25]([H:26])[H:34])\[C:29]([H:30])([H:31])[C:28]([H:32])([H:33]... | [
-7.401977062225342,
-1.0787270069122314,
-1.0240980386734009,
-5.898132801055908,
-0.7399700284004211,
-0.7119680047035217,
-5.195577144622803,
0.38641801476478577,
-1.3553279638290405,
-4.008922100067139,
0.5753920078277588,
-0.9703440070152283,
-3.4194788932800293,
-0.28415700793266296,
... | [
-660246.9375
] | [
164.088134765625,
-105.1420669555664,
-140.88058471679688,
-64.50682830810547,
-15.91242790222168,
41.370235443115234,
-262.3407897949219,
-94.0447769165039,
-42.50486373901367,
42.52960968017578,
-105.8221664428711,
89.819580078125,
-15.930656433105469,
-5.275562286376953,
71.9362182617... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N:15]([H:16])[N:17]([H:39])[C:18](=[O:19])[N:20]([H:21])[C:22]2([C:27]([C:26]([C:25]([C:24]([C:23]2([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])[H:38])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47... | [
1.1133569478988647,
3.8317770957946777,
0.4793800115585327,
2.7378780841827393,
3.806725025177002,
0.2747490108013153,
3.209918975830078,
2.916745901107788,
-0.641739010810852,
3.0387818813323975,
1.480484962463379,
-0.2885589897632599,
2.728940010070801,
0.8520089983940125,
0.8597890138... | [
-660162.75
] | [
92.05719757080078,
-176.0972137451172,
-169.6078338623047,
-91.41744995117188,
50.14112091064453,
4.910952091217041,
-6.2488226890563965,
-100.39067077636719,
9.154926300048828,
2.676459789276123,
38.61333465576172,
-45.243316650390625,
-34.05973815917969,
170.11744689941406,
130.9040985... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-7.434885025024414,
-1.5655310153961182,
0.9639480113983154,
-6.703081130981445,
-0.9237920045852661,
-0.1999409943819046,
-7.350330829620361,
-0.2237910032272339,
-0.740136981010437,
-6.350159168243408,
-1.676677942276001,
-0.9136589765548706,
-5.579969882965088,
-0.2117130011320114,
0.... | [
-660661.375
] | [
7.970382213592529,
6.282581806182861,
-4.620179176330566,
-8.22458553314209,
-6.025452136993408,
-6.406017303466797,
2.6242847442626953,
-2.859367847442627,
0.9642124176025391,
-1.8769080638885498,
3.4098947048187256,
1.9354828596115112,
4.89092493057251,
1.9899547100067139,
3.9124944210... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])[C:13](=[O:14])[C:15](=[O:16])[N:17]([H:40])[C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C:24]([H:25])([H:26])[H:27])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-7.107532978057861,
-1.2705039978027344,
-0.5778419971466064,
-6.645854949951172,
-0.826774001121521,
0.7463629841804504,
-5.892065048217773,
0.4720590114593506,
0.7367730140686035,
-4.676324844360352,
0.33005398511886597,
0.4021979868412018,
-4.0889129638671875,
1.4372559785842896,
0.21... | [
-660173.875
] | [
61.61894989013672,
-90.92510986328125,
-52.443275451660156,
-183.9710693359375,
218.1227264404297,
-72.80889129638672,
-156.10667419433594,
-76.42699432373047,
47.50790786743164,
-37.511474609375,
-89.83822631835938,
-18.372507095336914,
-72.97933197021484,
265.01141357421875,
53.2643661... |
[H+:44].[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])/[C:13](=[C:11](\[H:12])/[C:9]([H:10])([H:45])[N:8]([C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[C:39]([H:40])([H:41])[C-:37]([H:38])[H:42])/[... | [
-7.687603950500488,
-0.7631160020828247,
-1.196051001548767,
-6.722456932067871,
0.43386200070381165,
-0.964044988155365,
-7.255001068115234,
1.2544549703598022,
-0.3615640103816986,
-6.50392484664917,
0.9276649951934814,
-1.9004210233688354,
-5.694223880767822,
-0.18658800423145294,
-0.... | [
-660159.875
] | [
66.07938385009766,
-51.055965423583984,
-44.27056884765625,
-145.31065368652344,
3.714717149734497,
-28.84633445739746,
22.74465560913086,
-30.224163055419922,
-7.637648105621338,
6.482277870178223,
0.6355301141738892,
-11.080829620361328,
94.8329086303711,
43.2697639465332,
72.677444458... |
[H:46][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[H:45])[C:12]([H:43])([H:44])[N:13]([H:42])[C:14](=[O:15])[C:16]2([C:32]([C:31]([N:19]([C:18]([C:17]2([H:39])[H:40])([H:37])[H:38])[C:20](=[O:21])[N:22]([C:23]([H:24])([H:25])[H:26])[C:27]([H:28])([H:29])[H:30])([H:35])[H:36])([H:33])[H:34])[H:41])[O:5][C:1]([H:2])([H:3])[H:4... | [
-2.4385290145874023,
-2.6228489875793457,
0.6048269867897034,
-2.559765100479126,
-3.1039509773254395,
-0.3721719980239868,
-3.136704921722412,
-3.06992506980896,
1.3192180395126343,
-1.4194250106811523,
-2.773184061050415,
0.958486020565033,
-2.6036341190338135,
-1.2302559614181519,
0.5... | [
-660648.125
] | [
0.8724334239959717,
-6.5415496826171875,
0.2330363690853119,
-0.361664742231369,
0.5475243926048279,
1.2386244535446167,
0.34292641282081604,
0.414909303188324,
-0.7950467467308044,
-1.594036340713501,
-1.1086751222610474,
-0.6122903823852539,
-4.4828033447265625,
8.594079971313477,
0.56... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C:27]([H:28])([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:3... | [
-5.484823226928711,
-1.2685719728469849,
0.9855449795722961,
-4.1569108963012695,
-0.5349289774894714,
0.4576660096645355,
-3.693666934967041,
0.6743699908256531,
1.12916898727417,
-2.6806180477142334,
1.2444230318069458,
0.7003290057182312,
-2.0241410732269287,
0.6889039874076843,
-0.56... | [
-660198.125
] | [
81.61003112792969,
-66.34467315673828,
-79.69486236572266,
-203.9125518798828,
68.73877716064453,
278.4791564941406,
-202.33323669433594,
-114.98828887939453,
70.79849243164062,
109.85747528076172,
-1.4818897247314453,
-110.57279968261719,
31.17664909362793,
148.15234375,
152.75650024414... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-6.121540069580078,
-1.5950109958648682,
-0.33273598551750183,
-5.604766845703125,
-0.19719800353050232,
-0.014743000268936157,
-5.67765998840332,
0.01792999915778637,
1.0476789474487305,
-6.317841053009033,
0.5317450165748596,
-0.5377280116081238,
-4.398146152496338,
-0.07056400179862976,... | [
-660067.3125
] | [
86.60086059570312,
-47.770912170410156,
-41.896934509277344,
-152.64825439453125,
2.766744613647461,
-19.1639347076416,
7.2584686279296875,
0.43834584951400757,
0.6913869976997375,
22.30672836303711,
-15.758406639099121,
14.700302124023438,
70.09154510498047,
-7.822319507598877,
64.22132... |
[H+:25].[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C-:23]([O:2... | [
-5.106155872344971,
-2.587984085083008,
0.43179699778556824,
-4.983592987060547,
-3.5737218856811523,
-0.13417600095272064,
-4.345944881439209,
-2.525477886199951,
1.1889580488204956,
-6.11545991897583,
-2.4287919998168945,
0.6615530252456665,
-4.6824541091918945,
-1.7026259899139404,
-0... | [
-660223.5625
] | [
46.4903450012207,
-48.58184814453125,
-108.6706771850586,
-13.362890243530273,
7.083702564239502,
36.44086837768555,
-5.949282169342041,
2.19618558883667,
10.176913261413574,
-27.829992294311523,
3.8431131839752197,
18.749399185180664,
173.7044219970703,
57.4238395690918,
338.95925903320... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N:15]([H:16])[N:17]([H:39])[C:18](=[O:19])[N:20]([H:21])[C:22]2([C:27]([C:26]([C:25]([C:24]([C:23]2([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])[H:38])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47... | [
-4.395598888397217,
-4.681912899017334,
0.051479000598192215,
-3.9411509037017822,
-3.326262950897217,
-0.6065980195999146,
-3.836414098739624,
-2.3218190670013428,
0.4522309899330139,
-3.5983099937438965,
-1.1544710397720337,
0.20320899784564972,
-3.4030730724334717,
-0.7593330144882202,
... | [
-660115.5625
] | [
206.99661254882812,
-49.492183685302734,
-123.98184967041016,
-254.2179718017578,
-11.000360488891602,
128.57786560058594,
-38.42937088012695,
-218.027099609375,
28.937211990356445,
24.508201599121094,
136.1985626220703,
-71.649169921875,
79.62548828125,
295.3824157714844,
328.2366333007... |
[H:21][c:20]1[c:19]([c:18]([c:17]([c:16]([c:15]1[C:13](=[O:14])[N:12]([H:38])[N:11]([H:39])[C:9](=[O:10])[C:7](=[O:8])[N:6]([H:40])[C:5]([C:1]([H:2])([H:3])[H:4])([C:41]([H:42])([H:43])[H:44])[C:45]([H:46])([H:47])[H:48])[H:37])[H:36])[C:23]([C:24]([H:25])([H:26])[H:27])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:3... | [
-4.575436115264893,
-1.6637959480285645,
-1.3054590225219727,
-3.648303985595703,
-1.58161199092865,
-2.0949740409851074,
-4.955447196960449,
-2.531109094619751,
-1.5721590518951416,
-5.286839008331299,
-0.9012629985809326,
-1.6123900413513184,
-4.074328899383545,
-1.7437479496002197,
-0... | [
-660050.5625
] | [
6.397374153137207,
73.28086853027344,
-238.9462890625,
-46.88680648803711,
2.6564180850982666,
41.84163284301758,
-50.57460403442383,
-100.8433609008789,
-31.006668090820312,
1.309023141860962,
6.2276153564453125,
15.043936729431152,
-106.67462158203125,
197.7783203125,
267.0285339355469... |
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C-:25]([H:26])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H:48])[H:34])[H:35].[H:44][N+:43](=[C:... | [
-2.8881640434265137,
-3.7859909534454346,
-0.316879004240036,
-2.389648914337158,
-2.394792079925537,
-0.8011590242385864,
-1.6634910106658936,
-2.040389060974121,
-1.773347020149231,
-2.999221086502075,
-1.4459340572357178,
-0.03743100166320801,
-3.5244638919830322,
-1.8292909860610962,
... | [
-660209.8125
] | [
186.38780212402344,
-52.85430908203125,
-93.66680145263672,
-11.356599807739258,
23.64716911315918,
-24.49315643310547,
-29.403959274291992,
-41.0599365234375,
51.79544448852539,
18.855342864990234,
-68.242431640625,
-32.636653900146484,
-26.28448486328125,
-3.3682286739349365,
39.244670... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N:15]([H:16])[N:17]([H:39])[C:18](=[O:19])[N:20]([H:21])[C:22]2([C:27]([C:26]([C:25]([C:24]([C:23]2([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])[H:38])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47... | [
4.103906154632568,
3.6978330612182617,
0.12585799396038055,
5.335237979888916,
2.8011960983276367,
0.21997900307178497,
5.246977806091309,
1.6639480590820312,
-0.6144220232963562,
4.448937892913818,
0.6211090087890625,
-0.2585870027542114,
4.339179039001465,
-0.3995009958744049,
-1.20613... | [
-660648.0625
] | [
5.532037734985352,
-7.889663219451904,
-1.2528210878372192,
-1.8880927562713623,
9.633492469787598,
4.7781853675842285,
-1.3143190145492554,
-6.359362602233887,
-3.790555238723755,
-1.780997633934021,
-4.014481067657471,
-0.9983012080192566,
1.188503384590149,
3.776383399963379,
0.733859... |
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H... | [
-4.606245994567871,
-1.501958966255188,
-0.7594349980354309,
-3.455271005630493,
-0.8775780200958252,
-0.011044000275433064,
-3.400506019592285,
0.3064900040626526,
0.2773810029029846,
-2.483016014099121,
-1.7410080432891846,
0.35093799233436584,
-2.461137056350708,
-2.6693429946899414,
... | [
-660689.25
] | [
-0.24377872049808502,
5.398165702819824,
-0.028307920321822166,
-9.4699125289917,
-11.118487358093262,
-1.3399457931518555,
-1.3419426679611206,
5.362015724182129,
0.49547871947288513,
9.16124153137207,
-2.949611186981201,
4.7640252113342285,
-2.1374638080596924,
1.4720438718795776,
-0.8... |
[H:11][C:8]1=[C:9]([C:4](=[O+:3][C:1]([H:2])([H:47])[H:48])[C:5](=[C:6]([C:7]1=[N+:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C-:25]([H:26])[H:37])([H:16])[H:44])[H:45])[H:46])[H:10].[H:36][C-:27]([C:28]([H:29])([H:30])[H:31])[C:32](... | [
-7.83385705947876,
-1.3927409648895264,
0.5189949870109558,
-8.009062767028809,
-0.49181100726127625,
-0.10992500185966492,
-6.5561041831970215,
-1.8797260522842407,
-0.11933699995279312,
-5.5082621574401855,
-1.2736510038375854,
-0.09221799671649933,
-4.409996032714844,
-2.037200927734375... | [
-660081.5625
] | [
18.14405632019043,
-38.754878997802734,
-88.50562286376953,
-15.624760627746582,
-8.562326431274414,
26.7554874420166,
-203.23487854003906,
-121.28876495361328,
20.03520965576172,
111.53227233886719,
60.74125289916992,
-28.978994369506836,
-16.099916458129883,
283.3447570800781,
133.0745... |
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H... | [
-4.774460792541504,
-1.691673994064331,
-0.03804200142621994,
-3.391249895095825,
-1.2853020429611206,
0.4081839919090271,
-3.1770219802856445,
-0.33759498596191406,
1.1487799882888794,
-2.3986310958862305,
-2.062199115753174,
-0.06323599815368652,
-2.595673084259033,
-2.74151611328125,
... | [
-660688.0625
] | [
-0.557130753993988,
4.199138164520264,
2.586637258529663,
-8.218160629272461,
-8.76615047454834,
-3.795773983001709,
-1.7315608263015747,
2.767061233520508,
7.20803689956665,
7.286165714263916,
-4.7653961181640625,
-2.4033615589141846,
-1.8057564496994019,
0.8132384419441223,
1.308045983... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-6.291529178619385,
-2.2595489025115967,
0.6282619833946228,
-6.182848930358887,
-0.9833089709281921,
-0.27481600642204285,
-6.678141117095947,
-1.0227619409561157,
-1.2588540315628052,
-6.767742156982422,
-0.2021069973707199,
0.26401400566101074,
-4.983903884887695,
-0.746474027633667,
... | [
-660247.0625
] | [
119.85832214355469,
-21.78073501586914,
-82.61133575439453,
-153.16610717773438,
-59.919734954833984,
-0.13139371573925018,
-29.948116302490234,
-24.95741844177246,
14.134734153747559,
26.29944610595703,
3.4086852073669434,
-6.991536617279053,
111.1986083984375,
88.34913635253906,
108.35... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-7.126214981079102,
-0.9291859865188599,
-1.3848960399627686,
-6.399064064025879,
-0.6302989721298218,
-0.0873040035367012,
-6.8762359619140625,
0.19258899986743927,
0.4575429856777191,
-6.3822832107543945,
-1.5056120157241821,
0.5724310278892517,
-5.0572991371154785,
-0.2608650028705597,
... | [
-660665.1875
] | [
8.713685989379883,
3.0199198722839355,
5.904689311981201,
-11.150111198425293,
-3.1880240440368652,
5.159647464752197,
1.840863823890686,
-3.6126132011413574,
-0.967302680015564,
-0.3962753117084503,
3.9564480781555176,
-1.6109591722488403,
4.214923858642578,
0.8975135684013367,
-6.38133... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N+:15](=[N+:17]([H:39])[C:18](=[O:19])[N+:20](=[C:22]([H:38])[C:23]([H:36])([H:37])[C-:24]([H:34])[H:35])[H:21])[H:16])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:48])[H:10].[H:28][C-:27]([H:29])[C:26]([H:30])([H:31])[C-... | [
-7.721579074859619,
0.4478070139884949,
-1.1527409553527832,
-6.416018009185791,
0.447035014629364,
-0.3111709952354431,
-5.389876842498779,
-0.21770499646663666,
-0.9472050070762634,
-4.307641983032227,
-0.49437999725341797,
-0.3076559901237488,
-3.385624885559082,
-1.4164060354232788,
... | [
-660238.6875
] | [
124.1768569946289,
-128.13076782226562,
-118.98399353027344,
-110.96525573730469,
1.079171895980835,
50.22332763671875,
-76.03585815429688,
-1.803837776184082,
-53.3183708190918,
35.25590515136719,
-41.3163948059082,
-54.161293029785156,
71.02149963378906,
154.58665466308594,
318.4341430... |
[H:35][C:31]1=[C:32]([O:33][C:29](=[C:30]1[H:36])[C:28]([H:37])([H:38])[N:26]([H:27])[C:24](=[O:25])[C:22](=[O:23])[N:21]([H:39])[N:20]=[C:19]2[C:40]([C:42]([C:14]([C:15]([C:18]2([H:46])[H:47])([H:16])[H:17])([H:48])[C:5]([C:1]([H:2])([H:3])[H:4])([C:6]([H:7])([H:8])[H:9])[C:10]([H:11])([H:12])[H:13])([H:43])[H:44])([H... | [
-6.257943153381348,
-0.3712100088596344,
1.6635290384292603,
-7.233904838562012,
-0.6628850102424622,
2.0456430912017822,
-5.512049198150635,
-0.9907190203666687,
2.1550559997558594,
-6.086432933807373,
0.6646779775619507,
1.9424079656600952,
-6.224661827087402,
-0.559611976146698,
0.144... | [
-660625.5625
] | [
1.551697850227356,
-0.45388248562812805,
-5.683919906616211,
-2.4431862831115723,
-0.4946201741695404,
1.6014477014541626,
2.084470510482788,
-1.549066424369812,
2.776156425476074,
0.4673071801662445,
3.4774510860443115,
1.9769617319107056,
-2.5444791316986084,
-0.9409394860267639,
-3.12... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C:11](=[O:12])[C:13](=[O:14])[N:15]([H:38])[C:16]([H:17])([H:18])[C@:19]2([C:32]([C:29]([C:28]([N:20]2[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])([H:35])[H:36])([H:30])[H:31])([H:33])[H:34])[H:37])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:4... | [
-3.414750099182129,
-3.9535210132598877,
-0.00838799960911274,
-4.082509994506836,
-2.663583993911743,
-0.26883000135421753,
-3.1698529720306396,
-1.5025700330734253,
-0.06935899704694748,
-3.71445894241333,
-0.338687002658844,
-0.1690009981393814,
-5.040440082550049,
-0.09995599836111069,... | [
-660256.125
] | [
74.45213317871094,
-41.815773010253906,
-75.55421447753906,
-110.07826232910156,
26.88825225830078,
-7.6498003005981445,
-18.753881454467773,
-130.08172607421875,
5.98460054397583,
-89.50545501708984,
42.33003616333008,
-48.316131591796875,
-16.893144607543945,
99.00122833251953,
45.3015... |
[H:45][c:9]1[c:8]([c:13]([n:12][c:11]([c:10]1[N:22]([H:44])[C:23](=[O:24])[N+:25](=[C:27]([H:43])[C:32]([H:33])([H:34])[C:31]([H:35])([H:36])[C:30]([H:37])([H:38])[C:29]([H:39])([H:40])[C-:28]([H:41])[H:42])[H:26])[C:18]([H:19])([H:20])[H:21])[C:14]([H:15])([H:16])[H:17])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46... | [
5.641570091247559,
2.3705379962921143,
0.5654140114784241,
4.22927188873291,
2.4289889335632324,
0.5060319900512695,
3.8666040897369385,
2.8590900897979736,
1.4604840278625488,
3.7466330528259277,
3.0997190475463867,
-0.2736490070819855,
3.5888760089874268,
0.955843985080719,
0.087293997... | [
-660313.3125
] | [
96.91929626464844,
-113.22288513183594,
-50.031497955322266,
-110.95539855957031,
-0.599628210067749,
-15.847755432128906,
-14.457012176513672,
-25.989084243774414,
-6.7267584800720215,
23.24809455871582,
-19.883031845092773,
16.115617752075195,
-27.725317001342773,
104.23804473876953,
6... |
[H+:30].[H:31][C:24]1=[C-:25][C:26](=[C:27]([C:22](=[C:23]1[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[... | [
-6.369347095489502,
-2.4211740493774414,
-1.3339509963989258,
-6.438973903656006,
-2.066879987716675,
0.04602200165390968,
-6.537363052368164,
-2.861258029937744,
0.6407999992370605,
-7.412126064300537,
-1.4443550109863281,
0.14954300224781036,
-5.418615818023682,
-1.5665960311889648,
0.... | [
-660190.3125
] | [
41.792755126953125,
-98.29386901855469,
-113.93204498291016,
-283.88238525390625,
-56.29233932495117,
-86.67334747314453,
-32.84700393676758,
-89.99366760253906,
47.2431755065918,
31.1529598236084,
-13.954568862915039,
6.838872909545898,
288.4564514160156,
216.25352478027344,
125.8202819... |
[H:24][C:20]1=[C:21]([O:22][C:18](=[C:19]1[H:25])[C:16](=[O:17])[N:15]2[C:26]([C:27]([N:12]([C:13]([C:14]2([H:32])[H:33])([H:34])[H:35])[C:11]([H:36])([H:37])[C:9](=[O:10])[N:8]3[C:38]([C@:3]([C:4]([C:5]([C:7]3([H:41])[H:42])([H:6])[H:43])([H:44])[H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:39])[H:40])([H:28])[H:29])(... | [
-5.745326995849609,
-2.627218008041382,
0.7985119819641113,
-5.016028881072998,
-3.4088261127471924,
0.9953529834747314,
-5.049341201782227,
-1.2849479913711548,
0.6058089733123779,
-6.058255195617676,
-0.16338999569416046,
0.3486979901790619,
-5.33418083190918,
1.1559139490127563,
0.092... | [
-660633.0625
] | [
4.641120910644531,
5.714534282684326,
0.8316198587417603,
0.8322886824607849,
-3.509660243988037,
0.6393757462501526,
-5.637820243835449,
-3.156123161315918,
-6.664653301239014,
7.138495445251465,
2.383253574371338,
6.477411270141602,
-2.559075355529785,
-1.7913486957550049,
-6.422685623... |
[H+:25].[H+:40].[H:48][C-:42]\1[C:43](=[C:44]([O:45]/[C:41]1=[C:2](\[N+:3](=[C:5]2[C:33]([C:31]([N:9]([C:8]([C:6]2([H:7])[H:39])([H:37])[H:38])[C:10](=[O:11])[N:12]([H:13])[C:14]3([C:19]([C:18]([C-:17]([C:16]([C:15]3([H:28])[H:29])([H:26])[H:27])[H:24])([H:22])[H:23])([H:20])[H:21])[H:30])([H:32])[H:36])([H:34])[H:35])... | [
3.0208520889282227,
1.763381004333496,
-0.482901006937027,
3.6912031173706055,
0.7394999861717224,
-0.21323199570178986,
3.0593879222869873,
-0.32537001371383667,
0.029218999668955803,
3.5020029544830322,
-1.2555010318756104,
0.28769201040267944,
1.4945529699325562,
-0.741936981678009,
-... | [
-660258.8125
] | [
50.36914825439453,
-6.567842960357666,
-8.66051959991455,
-70.00630187988281,
101.3730239868164,
-1.6892423629760742,
-130.19775390625,
-227.57691955566406,
0.36168134212493896,
-1.3665140867233276,
49.68861770629883,
-9.803133010864258,
30.855300903320312,
255.1171417236328,
234.0982055... |
[H+:42].[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])/[C:13](=[C:37](/[H:38])\[C:39]([H:40])([H:41])[N:8]([C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[C:9]([H:10])([H:45])[C-:11]([H:12])[H:44])/[... | [
-7.57808780670166,
-0.9584869742393494,
-0.440869003534317,
-6.671040058135986,
0.06994300335645676,
0.24094200134277344,
-6.606626033782959,
-0.1103380024433136,
1.2741400003433228,
-7.212062835693359,
1.0408899784088135,
0.12021300196647644,
-5.47915506362915,
0.03857399895787239,
-0.4... | [
-660240.375
] | [
108.09046936035156,
-57.54970169067383,
-47.323184967041016,
-115.66085815429688,
17.902145385742188,
-28.050626754760742,
10.2819185256958,
-7.247950553894043,
29.171579360961914,
23.470029830932617,
-6.239162921905518,
-1.8093458414077759,
-0.5038766860961914,
4.941647052764893,
31.366... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:13])([H:14])[C:15]([H:43])([H:44])[N:16]([H:42])[C:17](=[O:18])[C:19]([H:40])([H:41])[N:20]2[C:21]([C:22]([C:25]([C:31]([C:32]2([H:33])[H:34])([H:35])[H:36])([H:37])[C:26](=[O:27])[N:28]([H:29])[H:30])([H:23])[H:24])([H:38])[H:39])[H:45])[H:46])[O:3][C:1]([H:2])([H:47... | [
3.5938050746917725,
3.1029601097106934,
1.4749070405960083,
3.087117910385132,
2.7636361122131348,
2.2347021102905273,
4.36110782623291,
2.114490032196045,
0.7475669980049133,
3.5088999271392822,
0.9924100041389465,
0.20420899987220764,
2.090009927749634,
0.8012629747390747,
0.0711729973... | [
-660238.125
] | [
94.89019012451172,
-19.325471878051758,
-85.89437103271484,
-66.9504623413086,
-49.365943908691406,
93.55439758300781,
-70.6651382446289,
-93.31902313232422,
-20.651479721069336,
-24.06976318359375,
35.694950103759766,
-0.5957304239273071,
69.5469970703125,
227.59185791015625,
145.308029... |
[H:33][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:34])[H:35])[C:24]([H:36])([H:37])[N:17]2[C:18]([C:19]([C:14]([C:15]([C:16]2([H:38])[H:39])([H:40])[H:41])([H:42])[N:12]([H:13])[C:10](=[O:11])[N:9]([H:43])[C@:8]([H:48])([C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[C:44]([H:45])([H:46])[H:47])([H:20])[H:21])([H:22])[H:2... | [
-4.776132106781006,
2.666524887084961,
0.6964970231056213,
-5.042243957519531,
3.1092400550842285,
-0.314877986907959,
-3.5943050384521484,
2.9361519813537598,
0.6643810272216797,
-5.292317867279053,
3.0387799739837646,
1.4490679502487183,
-5.05353307723999,
1.090325951576233,
0.46150499... | [
-660097.125
] | [
114.69380950927734,
-58.853546142578125,
-172.74879455566406,
-5.443295478820801,
-11.943599700927734,
32.25472640991211,
-64.51415252685547,
-33.007205963134766,
16.549558639526367,
-56.16667938232422,
18.725446701049805,
84.02474975585938,
-211.3817138671875,
318.88616943359375,
507.63... |
[H+:8].[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C-:7]([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[... | [
-1.6485559940338135,
-3.3728420734405518,
-0.1452769935131073,
-0.4456639885902405,
-2.3719520568847656,
-0.4584589898586273,
-0.39057499170303345,
-1.5599980354309082,
-1.4691259860992432,
0.3645569980144501,
-2.350306987762451,
0.5153579711914062,
0.16394799947738647,
-3.0685389041900635... | [
-660276.625
] | [
134.4136962890625,
-81.79014587402344,
-159.92359924316406,
-111.37142944335938,
44.56153869628906,
-116.136474609375,
-16.45268440246582,
-70.89434814453125,
69.2748031616211,
-31.926006317138672,
-69.27100372314453,
86.57340240478516,
7.418020725250244,
9.24882698059082,
6.128039836883... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-6.426355838775635,
-2.6492769718170166,
-0.08253099769353867,
-6.543181896209717,
-1.1718519926071167,
-0.43042999505996704,
-7.103792190551758,
-1.0282249450683594,
-1.3567249774932861,
-7.028224945068359,
-0.6294710040092468,
0.3880940079689026,
-5.264883995056152,
-0.5899890065193176,
... | [
-660661.25
] | [
3.514052629470825,
8.823797225952148,
-1.6588141918182373,
-10.601142883300781,
-5.903496265411377,
6.3809919357299805,
1.6284691095352173,
0.602167010307312,
2.9048192501068115,
0.7909260392189026,
-1.1211119890213013,
-4.74960470199585,
6.472467422485352,
1.8934929370880127,
-4.1329030... |
[H+:42].[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C-:19]([H:41])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C:27]([H:28])([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:... | [
6.019351959228516,
2.708517074584961,
-0.28451699018478394,
5.06063985824585,
1.6426270008087158,
-0.3033420145511627,
4.607232093811035,
1.1047420501708984,
-1.4688489437103271,
3.5145819187164307,
0.018512999638915062,
-1.3945549726486206,
2.929661989212036,
-0.4713610112667084,
-0.294... | [
-660274.8125
] | [
110.85472106933594,
-97.77645874023438,
-44.04884719848633,
-108.07929992675781,
-68.22198486328125,
25.929397583007812,
-76.9471664428711,
-68.67711639404297,
58.77197265625,
6.049125671386719,
-12.412476539611816,
-30.048416137695312,
49.16257858276367,
76.83036804199219,
110.387542724... |
[H+:26].[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C-:25]([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:3... | [
-8.523894309997559,
-0.8038560152053833,
0.006905999965965748,
-8.436558723449707,
-1.8944629430770874,
-0.202551007270813,
-7.18276309967041,
-0.11523699760437012,
-0.7701590061187744,
-5.998166084289551,
-0.7916880249977112,
-0.15673799812793732,
-4.8648271560668945,
-0.4601050019264221,... | [
-660269.75
] | [
124.87439727783203,
-48.609527587890625,
-58.850120544433594,
0.4925556778907776,
11.529823303222656,
7.34893274307251,
-97.81359100341797,
-64.27589416503906,
6.002881050109863,
-36.051639556884766,
-35.475257873535156,
21.984033584594727,
-113.70899963378906,
127.94112396240234,
88.507... |
[H+:28].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N:15]([H:16])[N:17]([H:39])[C:18](=[O:19])[N:20]([H:21])[C@@:22]2([C-:27]([C:26]([C:25]([C:24]([C:23]2([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])[H:29])[H:38])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H... | [
7.536125183105469,
1.1216909885406494,
-1.0030839443206787,
6.870186805725098,
1.6099549531936646,
0.12933599948883057,
6.1695990562438965,
0.6765499711036682,
0.7626410126686096,
4.9152021408081055,
0.06839600205421448,
0.2285040020942688,
4.221108913421631,
0.43662500381469727,
-1.0061... | [
-660200.25
] | [
109.032470703125,
-78.13538360595703,
-104.82627868652344,
-177.57069396972656,
6.3924102783203125,
-130.0944366455078,
-119.97423553466797,
-150.3449249267578,
51.93720626831055,
19.690895080566406,
9.07243824005127,
-34.59439468383789,
4.8260650634765625,
35.148048400878906,
60.0601005... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
-6.647700786590576,
-2.5776350498199463,
-0.6292660236358643,
-7.119496822357178,
-1.7050280570983887,
-1.0924279689788818,
-5.884833812713623,
-2.216485023498535,
0.4958699941635132,
-4.842168807983398,
-1.3555309772491455,
0.3230479955673218,
-4.446340084075928,
-0.806643009185791,
-0.... | [
-660659
] | [
-2.477187156677246,
-1.2401505708694458,
-3.9087140560150146,
0.6213868260383606,
-0.7075758576393127,
0.11235179752111435,
4.589087009429932,
2.654665470123291,
5.364056587219238,
2.8295018672943115,
1.9617725610733032,
2.3184900283813477,
-5.844155311584473,
-5.5734124183654785,
2.7949... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-4.7579569816589355,
-3.066478967666626,
1.2103359699249268,
-5.654530048370361,
-2.0051119327545166,
0.5882840156555176,
-6.51924991607666,
-1.7978930473327637,
1.2227189540863037,
-5.987613201141357,
-2.3291690349578857,
-0.4028410017490387,
-4.983274936676025,
-0.7532830238342285,
0.4... | [
-660663.8125
] | [
-2.212815523147583,
8.672057151794434,
-4.021515369415283,
-2.559614896774292,
-12.130621910095215,
-1.4069244861602783,
1.9414795637130737,
-0.24619661271572113,
-2.475708484649658,
-0.6720795035362244,
1.883409857749939,
4.297883987426758,
5.299341678619385,
6.063348293304443,
-0.52024... |
[H+:28].[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C-:27]([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:... | [
-5.228209972381592,
-3.1003808975219727,
0.10561899840831757,
-4.218864917755127,
-1.9238489866256714,
-0.11732500046491623,
-3.592132091522217,
-1.5179649591445923,
-1.341647982597351,
-2.866192102432251,
-0.5397170186042786,
-1.4496779441833496,
-2.6681089401245117,
0.12969699501991272,
... | [
-660200.5
] | [
107.74711608886719,
-73.21261596679688,
-104.61540222167969,
-64.26912689208984,
-20.564626693725586,
41.228858947753906,
-248.03256225585938,
-304.6446838378906,
32.44716262817383,
49.68873596191406,
-4.124783515930176,
-157.61497497558594,
33.79420852661133,
193.07115173339844,
328.359... |
[H+:41].[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C-:8]([C:6]([N:5]([C:35]([C:34]2([H:38])[H:39])([H:36])[H:37])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:7])[H:4... | [
8.688654899597168,
0.012202000245451927,
0.2169259935617447,
8.724692344665527,
-0.49161800742149353,
1.09592604637146,
7.528759002685547,
-0.13246400654315948,
-0.7051939964294434,
6.190989971160889,
0.2843230068683624,
0.02138799987733364,
4.977478981018066,
0.014031000435352325,
-0.93... | [
-660249.0625
] | [
36.652076721191406,
-140.00643920898438,
-119.59945678710938,
-18.299041748046875,
-35.26895523071289,
63.26140594482422,
-101.33949279785156,
-102.84952545166016,
83.0958023071289,
-33.94663619995117,
-114.90070343017578,
-23.64446449279785,
-23.984088897705078,
161.18975830078125,
78.5... |
[H:23][C:10]1=[C:9]([C:14]([C:13]([C:12]([C:11]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[C:8]([H:24])([H:25])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:26]([H:47])([H:48])[N:27]2[C:28](=[O:29])[C:30]([N:31]([C:32]2=[O:33])[H:34])([C:35]([H:45])([H:46])[C-:36]([H:37])[H:44])[C:41]([H:42])([H:43])... | [
0.4941209852695465,
1.7548840045928955,
-1.3602240085601807,
0.02227099984884262,
1.8941149711608887,
-0.3922950029373169,
-1.3005549907684326,
2.17182993888855,
-0.29610899090766907,
-1.8201789855957031,
2.0340991020202637,
0.621038019657135,
-2.3178770542144775,
1.7075510025024414,
-1.... | [
-660162.75
] | [
184.5941619873047,
-56.095130920410156,
-314.20916748046875,
-187.0392303466797,
56.508846282958984,
277.865234375,
-109.20451354980469,
-37.57764434814453,
16.11886978149414,
34.016624450683594,
5.339168548583984,
-36.95647430419922,
-226.88685607910156,
-16.158123016357422,
431.1254272... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C:27]([H:28])([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:3... | [
4.97300910949707,
2.7759830951690674,
-0.7176839709281921,
3.943877935409546,
1.777748942375183,
-0.28066301345825195,
2.6360809803009033,
2.163515090942383,
-0.01730399951338768,
1.6952539682388306,
1.2248259782791138,
0.35474398732185364,
2.036731004714966,
-0.11818499863147736,
0.4683... | [
-660667.3125
] | [
-0.4404815137386322,
-0.8813437223434448,
-1.5646908283233643,
-0.7220547199249268,
0.8057309985160828,
0.9717423915863037,
2.8091163635253906,
-1.0528857707977295,
0.28181272745132446,
-1.6151961088180542,
-2.874922275543213,
-0.19248603284358978,
5.677943706512451,
5.590476036071777,
-... |
[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C:19]2([C:35]([C:34]([N:22]([C:21]([C:20]2([H:42])[H:43])([H:40])[H:41])[C:23](=[O:24])[N:25]([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])([H:38])[H:39])([H:36])[H:37... | [
3.9728879928588867,
3.700942039489746,
-0.28073200583457947,
4.456597805023193,
3.8167450428009033,
0.6947349905967712,
4.733788013458252,
3.7131519317626953,
-1.0678249597549438,
3.27994704246521,
4.525909900665283,
-0.43779999017715454,
3.1913630962371826,
2.532546043395996,
-0.3352560... | [
-660650.375
] | [
3.237459897994995,
4.519428253173828,
0.3203021287918091,
-0.21230584383010864,
-0.2734965682029724,
-1.0735392570495605,
-0.5050838589668274,
-0.13878019154071808,
0.9345111846923828,
2.0952982902526855,
-0.5501000285148621,
0.3591318428516388,
-2.909447431564331,
-7.294760704040527,
-0... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-7.725567817687988,
-1.2435270547866821,
-1.0140069723129272,
-6.732644081115723,
-1.6910990476608276,
0.04950600117444992,
-6.632637977600098,
-2.7788729667663574,
0.06292600184679031,
-7.051545143127441,
-1.3333779573440552,
1.034019947052002,
-5.419788837432861,
-1.207031011581421,
-0... | [
-660659.5625
] | [
8.790461540222168,
-0.20752935111522675,
4.5726704597473145,
-12.267378807067871,
-0.2705557346343994,
3.232053756713867,
-0.02097480185329914,
3.065134048461914,
0.8131969571113586,
1.644004464149475,
-3.4189651012420654,
-3.06880521774292,
7.325162887573242,
3.955862283706665,
-1.23003... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
5.7819600105285645,
3.255424976348877,
0.33171001076698303,
6.813940048217773,
3.5995819568634033,
0.3801310062408447,
5.852060794830322,
1.8564759492874146,
0.2115979939699173,
4.686919212341309,
1.1522430181503296,
0.13231800496578217,
3.413712978363037,
1.7057960033416748,
0.159447997... | [
-660660.0625
] | [
-0.37983864545822144,
4.528790473937988,
0.364547461271286,
-2.1023457050323486,
0.6723735928535461,
0.01914626732468605,
-0.7319302558898926,
-7.267005443572998,
-0.6488765478134155,
-2.241772174835205,
-2.72064471244812,
-0.5900906324386597,
8.06435489654541,
4.910451889038086,
0.77422... |
[H+:43].[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C-:13]2[C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:4... | [
-5.949406147003174,
-2.676466941833496,
0.6738830208778381,
-4.420938968658447,
-2.6941070556640625,
0.053644001483917236,
-4.423081874847412,
-2.6412088871002197,
-1.0637379884719849,
-3.951256036758423,
-3.5575060844421387,
0.4361029863357544,
-3.8262720108032227,
-1.7032300233840942,
... | [
-660207.125
] | [
54.33945083618164,
-113.10824584960938,
-71.67047119140625,
-214.53582763671875,
-215.3195343017578,
-95.87159729003906,
-25.680084228515625,
-41.637779235839844,
1.5159963369369507,
18.23898696899414,
-26.688148498535156,
5.27821159362793,
226.7118377685547,
312.0799255371094,
165.25175... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
-5.996171951293945,
-1.29715895652771,
1.0519299507141113,
-7.049232006072998,
-1.4735519886016846,
0.8499410152435303,
-5.616140842437744,
-2.1312921047210693,
1.6369609832763672,
-5.903594970703125,
-0.38738200068473816,
1.64034903049469,
-5.242013931274414,
-1.153676986694336,
-0.2662... | [
-660623.6875
] | [
3.513089656829834,
-1.1906994581222534,
-5.807616710662842,
-2.8067197799682617,
-1.299716830253601,
0.8586577773094177,
-0.12530215084552765,
-2.118194103240967,
3.190234422683716,
-0.1217861920595169,
1.9034420251846313,
1.7057644128799438,
-6.342164516448975,
4.38946008682251,
1.71060... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[N:25]([H:37])[C:23](=[O:24])[N:22]2[C:38]([C:39]([C:42]([N:17]([C:18]([C:21]2([H:47])[H:48])([H:19])[H:20])[C:15](=[O:16])[O:14][C:5]([C:1]([H:2])([H:3])[H:4])([C:6]([H:7])([H:8])[H:9])[C:10]([H:11])([H:12])[H:13])([H:43])[H:44])([H:40])[H:41])([H:45])[H:46... | [
-4.10914421081543,
-2.225512981414795,
1.7386529445648193,
-3.4710640907287598,
-1.8880380392074585,
2.5511350631713867,
-4.356125831604004,
-3.2715768814086914,
1.8922499418258667,
-5.024384021759033,
-1.6392329931259155,
1.751350998878479,
-3.390789031982422,
-2.049315929412842,
0.3997... | [
-660672.75
] | [
4.938255786895752,
5.395810604095459,
-7.907933235168457,
1.589645266532898,
0.1729591190814972,
2.6023993492126465,
-0.4910722076892853,
-2.7638819217681885,
0.16042973101139069,
-2.8188295364379883,
0.8873403668403625,
0.28199535608291626,
-2.088096857070923,
-16.10671615600586,
0.1323... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-5.060537815093994,
-1.2309679985046387,
0.36752501130104065,
-3.6727750301361084,
-1.334507942199707,
-0.24886499345302582,
-3.72450590133667,
-1.1437959671020508,
-1.325835943222046,
-3.228969097137451,
-2.3152530193328857,
-0.06514599919319153,
-2.7619290351867676,
-0.4119209945201874,
... | [
-660664.9375
] | [
9.466133117675781,
2.900294065475464,
-1.4802438020706177,
-9.114048957824707,
-4.218082904815674,
-6.550832271575928,
1.5087674856185913,
-2.475562572479248,
3.6697425842285156,
-0.7680337429046631,
2.54616641998291,
-1.3301947116851807,
4.546230316162109,
5.6194634437561035,
3.11736464... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-4.456809997558594,
-3.369486093521118,
0.3712019920349121,
-4.823032855987549,
-2.4087939262390137,
-0.7518309950828552,
-5.79760217666626,
-1.9522429704666138,
-0.5505369901657104,
-4.844031810760498,
-2.9205400943756104,
-1.716925024986267,
-3.850717067718506,
-1.379613995552063,
-0.9... | [
-660660.1875
] | [
0.661261260509491,
8.07150650024414,
-5.480104923248291,
-8.567606925964355,
-6.873479843139648,
5.2506208419799805,
3.1567883491516113,
-2.2218539714813232,
-2.7539615631103516,
-0.4659233093261719,
2.0098066329956055,
2.3407561779022217,
5.854692459106445,
5.730830192565918,
1.27257454... |
[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C:19]2([C:35]([C:34]([N:22]([C:21]([C:20]2([H:42])[H:43])([H:40])[H:41])[C:23](=[O:24])[N:25]([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])([H:38])[H:39])([H:36])[H:37... | [
3.6945860385894775,
3.026876926422119,
0.7760940194129944,
3.947904109954834,
4.0857977867126465,
0.7771689891815186,
2.7885470390319824,
2.8714780807495117,
0.18179699778556824,
3.513417959213257,
2.6960320472717285,
1.8033159971237183,
4.804481029510498,
2.3707098960876465,
0.209665000... | [
-660647.625
] | [
-4.235107421875,
2.539703845977783,
2.1589460372924805,
-1.4397516250610352,
-1.526572585105896,
0.47145161032676697,
0.6316216588020325,
-0.24437399208545685,
0.6993995904922485,
-0.17107602953910828,
-0.03357059508562088,
-0.9741484522819519,
5.9191670417785645,
-5.073396682739258,
-2.... |
[H+:42].[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])/[C:13](=[C:37](\[H:38])/[C:39]([H:40])([H:41])[N:8]([C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[C:9]([H:10])([H:45])[C-:11]([H:12])[H:44])/[... | [
-3.134675979614258,
-3.3368160724639893,
0.353861004114151,
-2.4204719066619873,
-1.9531919956207275,
0.2231760025024414,
-2.9064319133758545,
-1.1818419694900513,
0.9065030217170715,
-2.5906078815460205,
-1.561961054801941,
-0.810912013053894,
-1.1822530031204224,
-2.1324100494384766,
0... | [
-660027.8125
] | [
109.94342803955078,
-48.46759796142578,
-32.57634353637695,
-180.6506805419922,
5.88784122467041,
-28.927967071533203,
21.09465789794922,
-22.685771942138672,
-11.58924674987793,
4.619023323059082,
-8.455292701721191,
15.380949020385742,
-93.4952621459961,
126.23651885986328,
360.0137939... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
-6.6836090087890625,
0.8763440251350403,
-1.7910289764404297,
-6.296623229980469,
1.8357959985733032,
-1.4589970111846924,
-6.2131428718566895,
-0.22123199701309204,
-0.8460969924926758,
-4.68596076965332,
-0.2558960020542145,
-0.7409279942512512,
-4.182477951049805,
1.0078999996185303,
... | [
-660649.1875
] | [
-1.2164899110794067,
-3.567859172821045,
4.553940773010254,
-0.14425157010555267,
2.6858811378479004,
-0.7371430993080139,
5.1794281005859375,
2.377699136734009,
-5.040646553039551,
-8.463669776916504,
-2.695218324661255,
2.1188571453094482,
1.963130235671997,
-1.3998818397521973,
-1.727... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N:15]([H:16])[N:17]([H:39])[C:18](=[O:19])[N:20]([H:21])[C:22]2([C:27]([C:26]([C:25]([C:24]([C:23]2([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])[H:38])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47... | [
-7.676455974578857,
-1.0247340202331543,
-0.8152419924736023,
-6.536539077758789,
-2.0330278873443604,
-0.6992549896240234,
-5.668288230895996,
-1.7527079582214355,
0.3793329894542694,
-4.763044834136963,
-0.7404490113258362,
0.2777419984340668,
-4.509068012237549,
0.014434999786317348,
... | [
-660646.3125
] | [
8.412160873413086,
-3.8413238525390625,
3.0169243812561035,
-8.187634468078613,
0.19386276602745056,
-6.675118446350098,
4.353887557983398,
2.2891955375671387,
4.965073108673096,
4.005103588104248,
2.0522103309631348,
3.451855182647705,
-5.291225910186768,
-6.113220691680908,
-1.52617657... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.