smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
3.174757957458496,
2.2265450954437256,
0.4852989912033081,
-6.256153106689453,
-3.1031100749969482,
2.917778968811035,
-4.480014801025391,
4.542247772216797,
-0.5725020170211792,
3.3130970001220703,
2.086426019668579,
-1.510761022567749,
0.9536150097846985,
-0.7308930158615112,
2.6603479... | [
-3937214
] | [
-8.673683166503906,
-25.41141700744629,
121.11483001708984,
11.281195640563965,
1.4213144779205322,
-5.04592227935791,
17.699729919433594,
-16.955581665039062,
8.403874397277832,
11.423627853393555,
-45.78835678100586,
-89.84649658203125,
-41.24919891357422,
35.72765350341797,
39.6206283... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
1.4216790199279785,
2.603144884109497,
0.1199520006775856,
-6.513830184936523,
-1.3650139570236206,
-3.7946360111236572,
-5.102097988128662,
-3.0525400638580322,
4.585306167602539,
3.553050994873047,
3.0429699420928955,
-0.6832860112190247,
0.9334049820899963,
-1.1503039598464966,
-0.909... | [
-3937202.25
] | [
17.640092849731445,
5.000256538391113,
-40.08773422241211,
4.282181262969971,
0.3770543336868286,
20.533517837524414,
4.081600666046143,
15.558518409729004,
-20.940214157104492,
-37.2510986328125,
9.790996551513672,
-1.7171032428741455,
-39.69009017944336,
-52.87770462036133,
46.88035202... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
0.6224409937858582,
0.9061269760131836,
3.2449591159820557,
1.66041898727417,
-0.01751900091767311,
-7.4074602127075195,
-0.037066999822854996,
6.4495768547058105,
-1.8009530305862427,
-1.23635995388031,
0.050613000988960266,
4.029531002044678,
2.458364963531494,
-0.8662189841270447,
-0.... | [
-3937276.25
] | [
28.348270416259766,
-9.586073875427246,
-18.894773483276367,
-4.221735000610352,
7.026407241821289,
14.124079704284668,
-0.20448890328407288,
-9.268915176391602,
4.282887935638428,
-34.2468147277832,
-40.173404693603516,
8.92989730834961,
6.565584182739258,
-2.810502529144287,
5.74812173... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
2.776608943939209,
1.1728390455245972,
0.6802530288696289,
-5.476111888885498,
2.9686601161956787,
-4.51349401473999,
-0.6522169709205627,
-4.24013614654541,
-4.285702228546143,
3.832771062850952,
-0.5607560276985168,
1.4349240064620972,
-1.8793699741363525,
1.2105029821395874,
1.8001300... | [
-3937219.75
] | [
-13.853371620178223,
65.45646667480469,
-38.229637145996094,
-6.813989639282227,
5.952395915985107,
-8.401761054992676,
5.938257217407227,
0.7157058715820312,
0.08076508343219757,
-43.15598678588867,
9.49384593963623,
36.75494384765625,
52.28584671020508,
-3.6987998485565186,
-0.00829600... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
-2.680166006088257,
1.64164400100708,
-3.0466880798339844,
4.256552219390869,
2.1339030265808105,
3.6068708896636963,
1.351712942123413,
-5.784066200256348,
2.7933409214019775,
-3.4931139945983887,
2.6608541011810303,
-1.3065099716186523,
-0.2396640032529831,
0.7116000056266785,
-3.56009... | [
-3937280
] | [
13.191230773925781,
-22.995817184448242,
-13.649577140808105,
-0.8965684771537781,
-0.8472513556480408,
-6.301564693450928,
-0.20730997622013092,
11.570968627929688,
-12.43034553527832,
-13.026337623596191,
3.563514471054077,
11.490245819091797,
9.198773384094238,
6.088184356689453,
-11.... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
-0.36910998821258545,
-0.37782201170921326,
-3.0495870113372803,
-0.16650399565696716,
6.824032783508301,
-0.7087510228157043,
-3.6740739345550537,
0.7277539968490601,
4.068839073181152,
-2.0478971004486084,
-1.1605349779129028,
-1.731410026550293,
3.6250851154327393,
-0.6051509976387024,
... | [
-3937238.25
] | [
1.5652233362197876,
-54.163944244384766,
52.389259338378906,
8.535367012023926,
-30.131961822509766,
8.898398399353027,
13.649834632873535,
-1.7445988655090332,
-7.131316661834717,
-2.4439001083374023,
-14.159889221191406,
38.11172103881836,
56.73448181152344,
9.403124809265137,
-30.0302... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-0.472584992647171,
0.19593000411987305,
4.237122058868408,
-0.243817999958992,
1.1594740152359009,
-0.4439449906349182,
1.0314769744873047,
-1.7513010501861572,
1.3629000186920166,
1.3408830165863037,
3.480314016342163,
-3.5543789863586426,
1.0868990421295166,
-0.9608410000801086,
-1.26... | [
-771557.75
] | [
-10.310887336730957,
33.80775451660156,
-19.125659942626953,
15.024531364440918,
-23.403484344482422,
-5.955832481384277,
-10.73201847076416,
18.298686981201172,
43.14656066894531,
23.751466751098633,
17.964649200439453,
-8.343735694885254,
-6.6984148025512695,
7.875687122344971,
-9.5025... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
2.9734199047088623,
2.203057050704956,
0.6935849785804749,
-3.7694060802459717,
-5.433112144470215,
0.039778999984264374,
1.528628945350647,
-3.466865062713623,
-6.322865962982178,
3.1961278915405273,
1.6664379835128784,
2.70639705657959,
1.2654310464859009,
1.111104965209961,
-1.1874220... | [
-3937208
] | [
34.98170471191406,
36.974449157714844,
-149.8441925048828,
-4.219033718109131,
-12.30097770690918,
0.3287404179573059,
12.560803413391113,
-24.49995994567871,
-22.461084365844727,
-27.939311981201172,
14.50429916381836,
34.27275466918945,
3.985266923904419,
-9.322997093200684,
5.67901182... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
1.070248007774353,
0.6526269912719727,
-3.882957935333252,
-3.0585360527038574,
3.3692100048065186,
2.077794075012207,
0.22391100227832794,
-3.8439719676971436,
5.212649822235107,
-0.6185169816017151,
1.864488959312439,
-3.184257984161377,
3.0536789894104004,
-2.2436060905456543,
-1.0137... | [
-3937229.5
] | [
-20.177106857299805,
-34.91631317138672,
34.59264373779297,
-27.367233276367188,
13.138160705566406,
8.197404861450195,
-5.635627746582031,
9.415403366088867,
-6.068258762359619,
2.17014741897583,
20.838733673095703,
-26.88578987121582,
-38.831764221191406,
11.180564880371094,
-16.140701... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-1.498047947883606,
1.8172760009765625,
5.725613117218018,
2.8229730129241943,
-0.169297993183136,
-3.8784420490264893,
-0.8111860156059265,
1.7250289916992188,
4.793655872344971,
-3.1833810806274414,
1.499032974243164,
-1.101322054862976,
0.4832949936389923,
0.2271990031003952,
-0.47729... | [
-771552.125
] | [
22.049707412719727,
-5.560267448425293,
-31.947710037231445,
7.096444129943848,
2.143735647201538,
-28.93194007873535,
-23.31683921813965,
17.147180557250977,
40.7175178527832,
-32.66183853149414,
-25.051488876342773,
21.149490356445312,
-15.349531173706055,
10.767667770385742,
-15.85811... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
2.83292293548584,
0.21724699437618256,
-1.9994369745254517,
-5.6147871017456055,
-0.42427200078964233,
3.558279037475586,
-3.195607900619507,
-3.1883749961853027,
-4.281312942504883,
3.2245140075683594,
-1.6372629404067993,
-0.8986849784851074,
0.06803300231695175,
1.1009160280227661,
1.... | [
-3937210.25
] | [
-16.211532592773438,
29.735872268676758,
-37.397098541259766,
3.4271187782287598,
-7.751173973083496,
-27.315610885620117,
2.036890745162964,
-4.2916975021362305,
-7.8329386711120605,
-11.140600204467773,
30.832157135009766,
14.264650344848633,
-19.172273635864258,
-81.05349731445312,
11... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
-2.1583030223846436,
-0.6353189945220947,
2.169512987136841,
2.3517239093780518,
-6.5721611976623535,
0.9713060259819031,
5.440039157867432,
-1.1082090139389038,
-5.077206134796143,
-2.53105092048645,
1.180459976196289,
3.1899468898773193,
-0.7401490211486816,
0.5107849836349487,
-2.2265... | [
-3937212.75
] | [
18.453645706176758,
-60.5824089050293,
-43.22835922241211,
0.7380549907684326,
2.460693597793579,
-5.779703617095947,
-25.985538482666016,
0.8186303973197937,
33.148826599121094,
-1.45160973072052,
16.0571346282959,
48.46134567260742,
27.098939895629883,
-7.957072734832764,
-71.466232299... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
3.595644950866699,
0.9010170102119446,
-1.461182951927185,
-5.247641086578369,
-2.8528990745544434,
2.6665499210357666,
-3.485775947570801,
5.383942127227783,
1.7500799894332886,
3.316261053085327,
0.0342009998857975,
-3.4559919834136963,
2.885530948638916,
-0.8323209881782532,
0.5975880... | [
-3937282
] | [
-1.6464674472808838,
7.330554962158203,
28.849090576171875,
4.180652618408203,
-2.5151169300079346,
1.0086854696273804,
6.919039249420166,
-7.142604351043701,
-0.27147355675697327,
-8.064977645874023,
-19.839263916015625,
-33.042564392089844,
-12.934103012084961,
-12.174284934997559,
7.7... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
3.4726510047912598,
2.15575909614563,
0.7981439828872681,
-5.777338981628418,
-2.4241180419921875,
-3.2807600498199463,
-5.529150009155273,
0.09090899676084518,
4.696392059326172,
4.938011169433594,
0.6978660225868225,
0.6127960085868835,
1.399664044380188,
2.3058669567108154,
-1.0964850... | [
-3937217.25
] | [
-61.05365753173828,
9.275411605834961,
20.36233139038086,
27.312767028808594,
20.159690856933594,
-3.0996851921081543,
8.240557670593262,
6.639376640319824,
-25.281143188476562,
105.22662353515625,
-58.294681549072266,
4.0361008644104,
33.336692810058594,
39.6651611328125,
-29.4066600799... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
3.91133189201355,
0.1737540066242218,
2.5206050872802734,
-0.17226499319076538,
1.492143988609314,
0.4742000102996826,
1.7195709943771362,
-1.5737199783325195,
0.0046339998953044415,
-3.57621693611145,
2.83730411529541,
-2.468080997467041,
-0.7103930115699768,
-0.6994929909706116,
-0.951... | [
-771550.1875
] | [
-11.173433303833008,
21.57929229736328,
-2.1219069957733154,
33.46487808227539,
-46.83683395385742,
-0.8971542716026306,
1.7924692630767822,
8.346275329589844,
10.336562156677246,
-11.103339195251465,
4.730387210845947,
11.344497680664062,
-8.195090293884277,
18.744314193725586,
7.464632... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
1.7868449687957764,
-2.998969078063965,
0.08209399878978729,
2.1477839946746826,
1.9161460399627686,
-6.150424957275391,
-5.428956985473633,
4.383822917938232,
-2.848905086517334,
3.190725088119507,
-2.4244370460510254,
1.7466540336608887,
-2.2157440185546875,
-1.4112030267715454,
-0.359... | [
-3937273.75
] | [
1.238125205039978,
4.216341018676758,
-23.98670768737793,
-1.6103721857070923,
-4.379215717315674,
8.948365211486816,
7.974637031555176,
-8.133674621582031,
3.6440019607543945,
-10.84350299835205,
25.57467269897461,
31.06195640563965,
-4.560942649841309,
-13.762067794799805,
-0.962407588... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-2.6835639476776123,
-0.2758220136165619,
-1.721680998802185,
1.6606080532073975,
0.5628920197486877,
0.16623100638389587,
-1.4843260049819946,
-0.2106339931488037,
1.8737210035324097,
5.563870906829834,
2.5291121006011963,
0.9378309845924377,
1.1305650472640991,
0.1288989931344986,
2.72... | [
-771554.75
] | [
19.68934440612793,
17.156753540039062,
10.960490226745605,
-43.62911605834961,
-6.275366306304932,
27.18849754333496,
26.118465423583984,
1.3018405437469482,
3.4326305389404297,
15.055566787719727,
-11.81661319732666,
-3.966041326522827,
13.398619651794434,
14.43260669708252,
-15.2846851... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
-3.3125550746917725,
0.7548710107803345,
-2.724977970123291,
4.0677008628845215,
2.0264699459075928,
3.87813401222229,
1.6984319686889648,
-5.884926795959473,
2.321068048477173,
-4.323759078979492,
1.5485249757766724,
-1.0484620332717896,
-0.47127801179885864,
0.8858630061149597,
-3.2705... | [
-3937221.75
] | [
29.844585418701172,
-43.83390426635742,
-90.0082015991211,
2.676931619644165,
1.3680509328842163,
4.1567606925964355,
-2.8119349479675293,
31.9781494140625,
-19.700164794921875,
-4.876507759094238,
9.964991569519043,
76.82392120361328,
10.01901626586914,
8.817667007446289,
23.17743873596... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
-3.317807912826538,
-0.6356250047683716,
1.6672719717025757,
2.85064697265625,
-6.505527973175049,
0.33727601170539856,
5.562039852142334,
-0.09524700045585632,
-4.552958965301514,
-2.9213650226593018,
0.960502028465271,
3.1367270946502686,
-1.2859760522842407,
-0.526790976524353,
-2.191... | [
-3937270.25
] | [
-10.004545211791992,
-2.621659278869629,
-26.990428924560547,
-1.9499534368515015,
14.350593566894531,
-0.7065038681030273,
0.3398776650428772,
-0.07986149191856384,
-4.709033966064453,
4.964486122131348,
61.553810119628906,
3.7575645446777344,
10.86279582977295,
-2.7677667140960693,
-17... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
0.7097730040550232,
-0.9340680241584778,
2.0185189247131348,
4.872089862823486,
4.7900710105896,
-2.67166805267334,
4.930325031280518,
-3.6362080574035645,
-1.5768200159072876,
-0.49099001288414,
-0.5508289933204651,
3.7457289695739746,
-0.836143970489502,
1.4876940250396729,
0.117064997... | [
-3937207.5
] | [
20.656282424926758,
9.29098892211914,
-50.01217269897461,
-33.06266403198242,
-29.342308044433594,
12.887280464172363,
-4.49322509765625,
-16.424774169921875,
-0.29769325256347656,
-113.11746215820312,
31.459156036376953,
100.81546783447266,
29.23572540283203,
-11.498165130615234,
-6.771... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
1.2242109775543213,
0.940805971622467,
-3.796761989593506,
-5.236029148101807,
-3.7736880779266357,
-0.2561269998550415,
-0.26214799284935,
-2.1771481037139893,
6.768164157867432,
1.2546679973602295,
3.1583778858184814,
-3.6183979511260986,
2.815541982650757,
0.021423999220132828,
-1.290... | [
-3937235.75
] | [
5.445265293121338,
-50.11479949951172,
-5.7861127853393555,
-3.10311222076416,
-2.110226631164551,
7.208989143371582,
-4.4641313552856445,
-0.5472540259361267,
-9.88390827178955,
-1.91629159450531,
-24.711231231689453,
-10.285025596618652,
-44.096675872802734,
-1.762522578239441,
-2.4188... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-1.951498031616211,
-0.00022899999748915434,
-2.3432669639587402,
1.0052410364151,
-0.4115830063819885,
1.2442920207977295,
1.2405680418014526,
1.8559889793395996,
-1.5648390054702759,
1.375648021697998,
1.3889729976654053,
4.992753982543945,
2.7918028831481934,
1.4299319982528687,
0.754... | [
-771509.9375
] | [
-7.002528190612793,
-30.336708068847656,
-22.507261276245117,
-17.834218978881836,
-12.99398136138916,
-6.965220928192139,
-11.320716857910156,
-13.774209022521973,
61.62531661987305,
-6.245131015777588,
25.887893676757812,
-7.010424613952637,
-12.895500183105469,
-17.31593894958496,
27.... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
0.32444900274276733,
-3.1831119060516357,
-0.370606005191803,
1.5065059661865234,
1.4518760442733765,
-0.05994100123643875,
-1.6505169868469238,
-0.14617200195789337,
0.7602490186691284,
2.1735219955444336,
3.3332619667053223,
2.985611915588379,
-0.7879930138587952,
2.390094041824341,
0.... | [
-771554.875
] | [
30.672658920288086,
20.956422805786133,
-9.074007034301758,
-33.240699768066406,
21.13540267944336,
12.724340438842773,
21.045034408569336,
-32.23675537109375,
-0.6219571828842163,
-5.882355213165283,
9.637096405029297,
2.3076326847076416,
25.305438995361328,
6.390254497528076,
-10.59204... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
4.1538310050964355,
2.0089850425720215,
-0.00190100003965199,
-0.6102240085601807,
1.3484599590301514,
0.31297001242637634,
2.133794069290161,
-1.044834017753601,
0.5613470077514648,
-3.541865110397339,
-1.133113980293274,
2.8460869789123535,
-0.5888100266456604,
-1.2806700468063354,
0.5... | [
-771559.4375
] | [
-0.9496090412139893,
7.878050804138184,
8.952244758605957,
23.866968154907227,
-28.335445404052734,
-1.8773918151855469,
-32.37006378173828,
-6.119208812713623,
-6.005927562713623,
-5.629035472869873,
-10.92725658416748,
3.0201735496520996,
-16.58979606628418,
9.78822135925293,
6.6367640... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-2.913239002227783,
-0.7546700239181519,
-0.08422300219535828,
1.3701900243759155,
1.3003300428390503,
0.6729779839515686,
0.6382060050964355,
-2.0452721118927,
-0.3608269989490509,
3.222054958343506,
5.267276763916016,
1.7746520042419434,
2.8551371097564697,
-0.8322849869728088,
0.25102... | [
-771524.8125
] | [
70.45295715332031,
-15.627616882324219,
-7.249032020568848,
33.19152069091797,
-25.82599639892578,
-11.877826690673828,
-25.349184036254883,
-10.31974983215332,
-11.104109764099121,
5.261488914489746,
-25.349138259887695,
-29.55940818786621,
43.41435623168945,
7.783842086791992,
-1.95955... |
[H:61][C@@:26]([C:8](=[O:3])[N:10]([H:29])[C:15]([H:37])([H:38])[H:39])([C:25]([H:59])([H:60])[C:24]([H:58])([C:17]([H:43])([H:44])[H:45])[C:18]([H:46])([H:47])[H:48])[N:13]([H:33])[C:6](=[O:1])[C:14]([H:34])([H:35])[H:36].[H:53][C@@:21]([C:7](=[O:2])[O:5][H:28])([C:23]([H:56])([H:57])[C:22]([H:54])([H:55])[C:20]([H:51... | [
1.4488790035247803,
-1.7192039489746094,
6.2178239822387695,
1.0410890579223633,
0.18808500468730927,
-0.5422080159187317,
-0.621703028678894,
1.1441290378570557,
2.9549379348754883,
-3.525604009628296,
-0.04930099844932556,
-7.694197177886963,
0.8209549784660339,
-1.4644240140914917,
-2... | [
-780344.1875
] | [
5.0630574226379395,
4.38499641418457,
-4.111133575439453,
-7.774837970733643,
-23.35256576538086,
-23.82413101196289,
0.16588331758975983,
-7.344662666320801,
3.8640453815460205,
-12.031387329101562,
40.23335647583008,
-37.73060989379883,
-11.321773529052734,
9.921042442321777,
9.4489383... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-1.675462007522583,
0.18469899892807007,
3.9589600563049316,
0.2578609883785248,
1.4391299486160278,
-0.19127300381660461,
0.21803900599479675,
-1.8668290376663208,
1.4275649785995483,
3.977536916732788,
1.8877760171890259,
-4.701060771942139,
1.3322800397872925,
-0.7481319904327393,
-0.... | [
-771519
] | [
-6.466334342956543,
-47.35606002807617,
28.8906192779541,
-58.471622467041016,
11.489356994628906,
71.13298034667969,
-0.5376963019371033,
26.579849243164062,
-20.0118408203125,
-25.92572784423828,
18.210460662841797,
-32.80306625366211,
11.617494583129883,
-11.714098930358887,
-15.74246... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
0.3438029885292053,
1.3750170469284058,
4.411919116973877,
1.2762130498886108,
-0.5595380067825317,
0.24107499420642853,
-0.7722769975662231,
2.4329609870910645,
0.9720730185508728,
0.31121599674224854,
-1.2591660022735596,
-5.4435858726501465,
-0.15938599407672882,
0.9877020120620728,
-... | [
-771553.25
] | [
-3.082094669342041,
16.230201721191406,
13.876736640930176,
-26.536523818969727,
35.12040710449219,
-2.1848955154418945,
16.81364631652832,
-28.158727645874023,
1.9710160493850708,
-17.258554458618164,
-9.469099998474121,
-0.022312408313155174,
7.0050835609436035,
1.677079439163208,
1.50... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
0.9163339734077454,
-1.8485000133514404,
-4.628018856048584,
0.936260998249054,
0.02981100045144558,
5.634293079376221,
0.577659010887146,
-1.1788289546966553,
-3.7490830421447754,
-2.406277894973755,
1.3542619943618774,
1.5085779428482056,
0.5151690244674683,
0.9733260273933411,
1.73155... | [
-771506.875
] | [
-1.2258697748184204,
20.595619201660156,
12.020255088806152,
10.45553207397461,
4.791372776031494,
-14.945627212524414,
-6.953120708465576,
-38.50116729736328,
-11.266335487365723,
-15.979458808898926,
-35.35417175292969,
18.38579559326172,
-44.31935119628906,
80.22563171386719,
-7.93332... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-1.1638250350952148,
2.998914957046509,
-1.3893699645996094,
1.3205679655075073,
0.1591150015592575,
1.4333000183105469,
0.4063499867916107,
-0.41739100217819214,
-1.973647952079773,
0.8868939876556396,
-1.9935699701309204,
4.553396224975586,
1.7885470390319824,
-1.930577039718628,
-0.10... | [
-771557.4375
] | [
11.182106971740723,
-2.7743172645568848,
17.278959274291992,
13.755474090576172,
-21.953956604003906,
-6.145050525665283,
-27.57875633239746,
21.962907791137695,
-44.185970306396484,
-2.997964382171631,
-4.038427352905273,
-8.528061866760254,
-1.6627262830734253,
13.199663162231445,
4.97... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-1.720386028289795,
-0.17921899259090424,
3.703748941421509,
0.7110459804534912,
1.9944570064544678,
0.21044300496578217,
0.9095619916915894,
-1.482287049293518,
1.3084150552749634,
2.8431220054626465,
1.03610098361969,
-4.803297996520996,
2.2359631061553955,
0.035707999020814896,
-0.607... | [
-771555.75
] | [
3.3854942321777344,
11.653348922729492,
-18.607664108276367,
-5.469146728515625,
-14.31013011932373,
19.793720245361328,
-7.677908897399902,
13.286231994628906,
16.521059036254883,
7.641963005065918,
-7.010302543640137,
-5.282735347747803,
5.020186424255371,
1.978582739830017,
1.03415334... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
2.6436660289764404,
4.292084217071533,
-0.5128359794616699,
-1.6945860385894775,
-2.2466490268707275,
4.4482879638671875,
2.2819950580596924,
3.3274829387664795,
-1.0907950401306152,
2.8755741119384766,
-1.1929969787597656,
-0.2008109986782074,
-0.12540699541568756,
-1.1146149635314941,
... | [
-771552.875
] | [
-31.33899688720703,
-69.9109878540039,
-40.861106872558594,
-7.629177570343018,
24.78713035583496,
17.28667640686035,
42.809329986572266,
68.88036346435547,
46.71300506591797,
-7.909043312072754,
-0.07345212996006012,
16.7554988861084,
8.383197784423828,
-16.877859115600586,
-51.07961654... |
[H:32][c:15]1[c:13]([n:5][c:14]([c:16]([c:17]1[C:10]2=[C:11]([N:19]([C:12](=[C:9]2[Cl:4])[C:6](=[O:1])[N:18]([H:34])[H:35])[H:36])[H:29])[H:33])[H:31])[H:30].[H:54][C@@:28]([C:8](=[O:3])[N:20]([H:37])[C:23]([H:42])([H:43])[H:44])([C:27]([H:52])([H:53])[C:26]([H:51])([C:24]([H:45])([H:46])[H:47])[C:25]([H:48])([H:49])[H... | [
1.0069910287857056,
-5.912162780761719,
-2.6623990535736084,
-4.313650131225586,
1.51386296749115,
-1.99384605884552,
-1.0540679693222046,
5.025925159454346,
-0.1578570008277893,
3.5211069583892822,
-4.319698810577393,
-1.6126660108566284,
4.842443943023682,
-0.21094299852848053,
1.95285... | [
-1066358.875
] | [
23.390661239624023,
19.894834518432617,
-2.7547037601470947,
-5.933777332305908,
-5.512375831604004,
-1.1392502784729004,
-2.949636220932007,
-7.243471622467041,
8.90575885772705,
-17.346139907836914,
1.8789772987365723,
16.37022590637207,
2.7477667331695557,
1.2724844217300415,
-0.17727... |
[H:61][C@@:26]([C:8](=[O:3])[N:10]([H:29])[C:15]([H:37])([H:38])[H:39])([C:25]([H:59])([H:60])[C:24]([H:58])([C:17]([H:43])([H:44])[H:45])[C:18]([H:46])([H:47])[H:48])[N:13]([H:33])[C:6](=[O:1])[C:14]([H:34])([H:35])[H:36].[H:53][C@@:21]([C:7](=[O:2])[O:5][H:28])([C:23]([H:56])([H:57])[C:22]([H:54])([H:55])[C:20]([H:51... | [
0.531050980091095,
2.4826369285583496,
-6.3202691078186035,
1.3356900215148926,
-0.05565999820828438,
0.7078610062599182,
0.45603299140930176,
-1.6882400512695312,
-2.5754148960113525,
-3.370189905166626,
0.24145899713039398,
7.740108013153076,
0.9400439858436584,
1.615265965461731,
2.17... | [
-780341.875
] | [
-2.3005995750427246,
9.014908790588379,
-3.076840400695801,
-10.560442924499512,
22.919994354248047,
23.204082489013672,
6.437523365020752,
0.9095804691314697,
-5.879408836364746,
-14.249242782592773,
-39.076595306396484,
37.016361236572266,
-10.639779090881348,
-10.071227073669434,
-8.3... |
[H:41][c:18]1[c:16]([c:20]([c:17]([c:19]([c:21]1[C:31]([H:59])([H:60])[C@@:32]([H:61])([C:9](=[O:3])[N:22]([H:43])[C:27]([H:51])([H:52])[H:53])[N:24]([H:44])[C:8](=[O:2])[C:26]([H:48])([H:49])[H:50])[H:42])[H:40])[O:4][H:33])[H:39].[H:36][C:12]1=[C:10]([S:5][C:15](=[C:13]1[H:37])[C@@:28]2([C:30]([C:29]([N:23]([C:14](=[... | [
-1.1784499883651733,
1.348618984222412,
1.4099429845809937,
5.462762832641602,
4.325817108154297,
1.3217179775238037,
4.7786641120910645,
0.057050999253988266,
-2.121304988861084,
2.4397389888763428,
-4.9654998779296875,
-0.33050400018692017,
-7.698629856109619,
-0.5289779901504517,
-1.5... | [
-1352552.375
] | [
-10.85774040222168,
-13.149374008178711,
-2.6440322399139404,
-1.229932427406311,
5.694475173950195,
0.18325085937976837,
0.6189321875572205,
0.8681336641311646,
10.927467346191406,
-17.096275329589844,
-0.9564749598503113,
-8.417072296142578,
17.983135223388672,
4.249825954437256,
-24.7... |
[H:32][c:15]1[c:13]([n:5][c:14]([c:16]([c:17]1[C:10]2=[C:11]([N:19]([C:12](=[C:9]2[Cl:4])[C:6](=[O:1])[N:18]([H:34])[H:35])[H:36])[H:29])[H:33])[H:31])[H:30].[H:54][C@@:28]([C:8](=[O:3])[N:20]([H:37])[C:23]([H:42])([H:43])[H:44])([C@@:27]([H:53])([C:25]([H:48])([H:49])[H:50])[C:26]([H:51])([H:52])[C:24]([H:45])([H:46])... | [
-1.6458990573883057,
-5.070921897888184,
1.0718660354614258,
-3.0088770389556885,
3.2819631099700928,
-4.197632789611816,
1.7791889905929565,
1.3768670558929443,
-4.204600811004639,
0.8700690269470215,
-3.46425199508667,
2.12904691696167,
2.1933529376983643,
0.640317976474762,
5.68541193... | [
-1066355.25
] | [
24.37948226928711,
20.142330169677734,
-3.4812729358673096,
-7.477271556854248,
4.531459808349609,
0.6301950812339783,
0.057534851133823395,
8.112176895141602,
8.94615364074707,
-17.49420738220215,
1.695860505104065,
15.784460067749023,
2.5273830890655518,
0.5784719586372375,
-0.11898884... |
[H:31][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[C:9]2=[N:4][O:6][C:10](=[N:5]2)[C@@:26]3([C:25]([C:24]([C:22]([N:18]([C:23]3([H:44])[H:45])[H:34])([H:42])[H:43])([H:46])[H:47])([H:48])[H:49])[H:50])[H:32])[H:30])[Cl:3])[H:29].[H:54][C@@:28]([C:8](=[O:2])[N:17]([H:33])[C:21]([H:39])([H:40])[H:41])([C:27]([H:51])([H:52]... | [
0.4089449942111969,
-1.8673089742660522,
-5.172514915466309,
2.81146502494812,
2.2465739250183105,
-2.4036331176757812,
-3.8507840633392334,
-6.741170883178711,
1.333717942237854,
0.10566499829292297,
-1.6786270141601562,
3.77402400970459,
-1.6501339673995972,
-0.47702598571777344,
3.053... | [
-1066334.5
] | [
-1.7468163967132568,
-8.055391311645508,
-2.1981351375579834,
-6.097164630889893,
-10.90392780303955,
-1.4556392431259155,
4.803704261779785,
8.027101516723633,
3.0077590942382812,
-5.972757816314697,
4.8911004066467285,
2.804046869277954,
7.511092662811279,
7.734863758087158,
1.00052702... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
3.3638710975646973,
-2.771507978439331,
-0.006149000022560358,
-6.000731945037842,
1.258847951889038,
-2.3204360008239746,
0.26789799332618713,
5.279344081878662,
2.3110220432281494,
4.144110202789307,
-1.2113510370254517,
-1.1384350061416626,
0.8764050006866455,
-3.333405017852783,
1.89... | [
-3937220
] | [
-50.59838104248047,
-61.194053649902344,
52.63086700439453,
-5.787147045135498,
16.80260467529297,
-5.848592758178711,
-6.982121467590332,
-28.923006057739258,
-3.6349945068359375,
-33.907047271728516,
108.6958236694336,
-27.992233276367188,
-27.93425178527832,
9.499486923217773,
-3.0688... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
3.0391039848327637,
0.8016980290412903,
3.7156291007995605,
0.17766200006008148,
-0.732833981513977,
0.23819500207901,
1.1945650577545166,
2.697829008102417,
1.0366179943084717,
-4.291162014007568,
-0.0010079999919980764,
-3.661067008972168,
-0.4500010013580322,
1.6154669523239136,
-0.84... | [
-771516.3125
] | [
-0.38039717078208923,
-17.6877498626709,
-18.445755004882812,
-53.442626953125,
41.726200103759766,
-49.43552780151367,
6.920642375946045,
-48.32674789428711,
-20.753734588623047,
31.668973922729492,
-24.273439407348633,
15.115500450134277,
-25.116640090942383,
-21.036603927612305,
-19.9... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]/[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-3.7403550148010254,
-0.6155400276184082,
2.988996982574463,
2.4924159049987793,
2.5031309127807617,
-1.7360919713974,
-2.970453977584839,
-1.2689039707183838,
2.384676933288574,
0.039845000952482224,
-1.3603509664535522,
-3.405956983566284,
1.240699052810669,
0.6910409927368164,
-0.0158... | [
-771546.875
] | [
50.577491760253906,
-43.11137008666992,
-38.91484832763672,
-7.193472862243652,
-5.810619354248047,
6.86875581741333,
-41.95537567138672,
42.8035888671875,
34.619937896728516,
-59.745262145996094,
-77.91797637939453,
37.43105697631836,
-2.947117567062378,
-5.510305404663086,
-19.21470642... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-2.886591911315918,
-1.4079760313034058,
0.8704239726066589,
0.5248929858207703,
1.7615489959716797,
-0.017496999353170395,
0.7320160269737244,
-1.4652099609375,
1.6435699462890625,
4.545589923858643,
3.412585973739624,
1.426548957824707,
2.537013053894043,
0.5052419900894165,
1.05933594... | [
-771534.5625
] | [
-32.667091369628906,
23.06723976135254,
-41.38082504272461,
-1.7761701345443726,
-10.096912384033203,
-2.9880199432373047,
-3.4283249378204346,
6.676488876342773,
1.9695029258728027,
34.67979049682617,
-29.40555763244629,
-25.029953002929688,
-7.974388122558594,
5.818515300750732,
3.3213... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-0.577252984046936,
-2.5796430110931396,
-2.1115880012512207,
1.8790199756622314,
1.0599700212478638,
5.57890510559082,
-0.37602001428604126,
-1.4546869993209839,
-2.272084951400757,
-1.975250005722046,
1.1049150228500366,
1.0381109714508057,
1.0392299890518188,
1.449234962463379,
1.5826... | [
-771558.0625
] | [
4.1065850257873535,
17.44333839416504,
-0.3332287669181824,
-3.276893138885498,
9.741884231567383,
13.454360961914062,
-0.25768721103668213,
-13.872538566589355,
-0.9529827237129211,
29.27345085144043,
5.195531368255615,
-15.974235534667969,
3.2804458141326904,
20.04117774963379,
17.0086... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
3.141292095184326,
0.3869830071926117,
3.5039141178131104,
0.021656999364495277,
-0.7160450220108032,
0.1391330063343048,
2.1142849922180176,
2.27451491355896,
0.4313659965991974,
-4.153435230255127,
0.8553779721260071,
-3.368582010269165,
0.24971100687980652,
1.4299479722976685,
-1.3790... | [
-771557.3125
] | [
6.253584861755371,
-7.633784770965576,
-4.179998874664307,
4.902134418487549,
31.18187141418457,
-9.019350051879883,
-14.100912094116211,
-14.51966381072998,
17.297300338745117,
-14.529386520385742,
2.6316986083984375,
-3.822418212890625,
-19.419252395629883,
-14.542574882507324,
-9.3907... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
3.0189459323883057,
1.4233299493789673,
3.7878270149230957,
-3.207827091217041,
-1.0499110221862793,
0.09842599928379059,
2.3965389728546143,
2.2434120178222656,
3.2534470558166504,
2.9822819232940674,
-1.967018961906433,
0.19654600322246552,
0.8742830157279968,
-0.2757999897003174,
-0.2... | [
-771530.5
] | [
-16.421125411987305,
26.81781005859375,
-13.654502868652344,
10.668423652648926,
25.594161987304688,
20.532285690307617,
26.158649444580078,
-55.57049560546875,
18.54886245727539,
-68.92779541015625,
-67.18315887451172,
-36.33549880981445,
-21.91724395751953,
-29.632427215576172,
9.58179... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
1.5072519779205322,
4.194264888763428,
-4.05658483505249,
-0.395346999168396,
-1.135820984840393,
5.294743061065674,
1.3200910091400146,
3.703234910964966,
-3.005916118621826,
2.512341022491455,
-2.564347982406616,
-1.7508430480957031,
0.8689900040626526,
0.04285600036382675,
1.495043039... | [
-771552.0625
] | [
-15.351106643676758,
-33.355873107910156,
63.73728942871094,
2.4320180416107178,
-21.991851806640625,
-1.7525640726089478,
21.614086151123047,
34.17698669433594,
-46.6966667175293,
18.586727142333984,
13.041786193847656,
-13.694133758544922,
13.92758560180664,
-16.866348266601562,
15.389... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-4.263487815856934,
-3.0236079692840576,
0.6996060013771057,
3.4871649742126465,
2.462368965148926,
1.7642450332641602,
-3.2193210124969482,
-2.476823091506958,
0.749737024307251,
-0.8025640249252319,
0.9251629710197449,
4.635049819946289,
0.9986119866371155,
1.6560059785842896,
0.700887... | [
-771558.25
] | [
74.26640319824219,
38.51477813720703,
6.295045852661133,
-1.8962143659591675,
-14.940043449401855,
-22.982580184936523,
-83.64356231689453,
-41.88734436035156,
-9.257719993591309,
-24.262725830078125,
13.462106704711914,
-3.7892720699310303,
2.2696187496185303,
9.794742584228516,
35.5863... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
2.917876958847046,
-1.5259820222854614,
-1.0722659826278687,
-0.6954079866409302,
0.9406489729881287,
0.9304140210151672,
2.493936061859131,
-0.09153900295495987,
2.3216259479522705,
-2.5995678901672363,
2.2866909503936768,
-0.7177010178565979,
0.3361569941043854,
1.073317050933838,
3.33... | [
-771530.125
] | [
-17.69189453125,
5.176502704620361,
-59.488643646240234,
56.805511474609375,
-13.628849983215332,
-5.302319526672363,
63.76192855834961,
-40.04465866088867,
-51.649166107177734,
9.28996467590332,
-2.7595479488372803,
34.08440399169922,
-20.802583694458008,
11.894165992736816,
5.263238430... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
4.181942939758301,
-1.2023379802703857,
1.1960519552230835,
0.6669059991836548,
5.061378002166748,
2.3113861083984375,
3.2427220344543457,
-1.8307100534439087,
0.8745120167732239,
-2.849747896194458,
0.2588360011577606,
2.4729061126708984,
-0.5199459791183472,
0.870540976524353,
1.284773... | [
-771502.6875
] | [
-57.30399703979492,
-39.19553756713867,
-24.177173614501953,
-8.650459289550781,
-53.48234558105469,
-50.81252670288086,
26.888166427612305,
24.457334518432617,
24.65544319152832,
16.898141860961914,
62.06199645996094,
42.803104400634766,
-7.009755611419678,
24.500707626342773,
33.925739... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-3.2062430381774902,
-0.3553699851036072,
1.5654159784317017,
1.129201054573059,
-0.08919499814510345,
-0.14877499639987946,
-0.1522669941186905,
1.697424054145813,
2.6114110946655273,
4.811365127563477,
-0.3037019968032837,
-2.62819504737854,
2.3143088817596436,
1.4043689966201782,
1.64... | [
-771498
] | [
16.493009567260742,
35.05165481567383,
15.151944160461426,
24.50252914428711,
-4.474929332733154,
-16.033910751342773,
-44.86814498901367,
-23.169677734375,
2.011399030685425,
-11.874955177307129,
15.553010940551758,
56.054012298583984,
-1.3694928884506226,
15.688915252685547,
-12.465966... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]/[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-4.202960014343262,
-0.23291200399398804,
-3.298736095428467,
3.5240530967712402,
2.787700891494751,
2.4084300994873047,
-3.5047919750213623,
0.18227699398994446,
-2.4378550052642822,
1.9554120302200317,
-2.476773977279663,
-0.8429809808731079,
0.8514149785041809,
-0.1402599960565567,
1.... | [
-771542.25
] | [
54.82860565185547,
33.50341796875,
68.74325561523438,
-42.246158599853516,
-44.952518463134766,
27.042551040649414,
-47.17094421386719,
-24.188940048217773,
-64.63301849365234,
-50.68894577026367,
19.22620964050293,
-19.310813903808594,
-18.550905227661133,
-29.17098617553711,
-21.455924... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
1.2137670516967773,
-2.5171549320220947,
3.0717859268188477,
1.1513680219650269,
1.6151390075683594,
0.803816020488739,
-0.6695470213890076,
-1.2769520282745361,
0.050220999866724014,
-0.10305599868297577,
6.276011943817139,
-1.0778080224990845,
-0.7415239810943604,
1.2159769535064697,
-... | [
-771523.1875
] | [
18.854604721069336,
-44.53166198730469,
20.745128631591797,
-20.641016006469727,
32.16265106201172,
-34.06976318359375,
-14.075389862060547,
-99.96700286865234,
34.60232925415039,
10.893011093139648,
-39.87350082397461,
6.506557464599609,
19.961376190185547,
5.589629650115967,
5.31650638... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
3.825540065765381,
0.1745709925889969,
-4.347774982452393,
-2.7080860137939453,
2.8365159034729004,
2.81760311126709,
2.9587180614471436,
0.29044899344444275,
-3.6372621059417725,
3.805558919906616,
-2.886867046356201,
1.8026690483093262,
-0.04582199826836586,
-0.24154700338840485,
1.520... | [
-771510.875
] | [
55.27155685424805,
0.4817374348640442,
-36.69807815551758,
30.667673110961914,
82.58853912353516,
5.146156311035156,
-60.138343811035156,
-11.008522987365723,
16.89483642578125,
-2.9449877738952637,
-32.84589767456055,
-48.699607849121094,
-35.34458923339844,
28.670978546142578,
36.38629... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-1.4828200340270996,
-2.1288108825683594,
-4.101509094238281,
2.203524112701416,
3.5177900791168213,
4.35556697845459,
-1.235625982284546,
-1.8481639623641968,
-2.974648952484131,
-0.6188499927520752,
2.084378957748413,
-2.9814090728759766,
1.4120670557022095,
1.9414329528808594,
0.70574... | [
-771509.9375
] | [
21.103145599365234,
18.507226943969727,
96.75732421875,
23.000789642333984,
40.78767395019531,
66.88832092285156,
-12.308218002319336,
-6.684817314147949,
-103.9687271118164,
-12.307519912719727,
-0.047327302396297455,
0.5795451402664185,
15.080522537231445,
-2.5928049087524414,
-76.4950... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]/[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
1.560552954673767,
-3.2207820415496826,
-4.252224922180176,
-1.2808820009231567,
3.4252068996429443,
2.4973371028900146,
1.1599169969558716,
-2.5253100395202637,
-3.3952550888061523,
2.969712972640991,
2.660520076751709,
-1.7950160503387451,
-0.3081800043582916,
1.4611799716949463,
0.744... | [
-771547.5625
] | [
-19.965465545654297,
40.043235778808594,
55.721309661865234,
-5.7317705154418945,
-40.29924011230469,
24.448863983154297,
11.019381523132324,
-30.00648307800293,
-55.729373931884766,
-25.931732177734375,
-37.22008514404297,
-44.61860656738281,
7.547715187072754,
10.035944938659668,
6.687... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
0.99617999792099,
6.308669090270996,
1.357334017753601,
0.3203609883785248,
-4.102822780609131,
-1.3364249467849731,
0.7425479888916016,
5.171586036682129,
1.4100760221481323,
0.12632699310779572,
-0.1122639998793602,
3.1523900032043457,
1.3413820266723633,
-0.5508270263671875,
0.1617539... | [
-771514.6875
] | [
-5.904879093170166,
-50.864288330078125,
1.3914436101913452,
-13.30930233001709,
-70.2116928100586,
-2.096193552017212,
4.2263054847717285,
80.5011215209961,
12.831703186035156,
-16.23674964904785,
-14.916084289550781,
1.2323882579803467,
92.66265106201172,
-45.72066116333008,
87.9194335... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
0.9455829858779907,
0.03149399906396866,
4.108664035797119,
0.8972139954566956,
0.6263250112533569,
-0.5934290289878845,
-1.7843799591064453,
-0.5680729746818542,
1.5393019914627075,
1.1623510122299194,
3.73551607131958,
-3.4343628883361816,
-1.5512880086898804,
-0.05924899876117706,
-1.... | [
-771559.5
] | [
-9.84004020690918,
10.233813285827637,
-10.928971290588379,
-12.365118980407715,
-12.08276653289795,
17.2891788482666,
10.368196487426758,
-5.659157752990723,
17.753437042236328,
4.162694454193115,
-2.693044662475586,
5.83026123046875,
-9.923863410949707,
-1.1672072410583496,
-12.9255266... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-0.35498499870300293,
-3.5623040199279785,
-0.9864649772644043,
2.6981360912323,
2.174001932144165,
4.7305731773376465,
-0.7404090166091919,
-2.4897680282592773,
-1.2891260385513306,
-2.5401439666748047,
1.5773940086364746,
1.394639015197754,
0.3622269928455353,
1.8803269863128662,
1.060... | [
-771547.0625
] | [
-25.758825302124023,
76.18866729736328,
-21.048917770385742,
0.4445880353450775,
-4.448994159698486,
-17.03290367126465,
24.18853759765625,
-75.07140350341797,
24.61698341369629,
34.30350112915039,
-14.180622100830078,
2.5801568031311035,
-13.101150512695312,
23.427001953125,
-31.9842872... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-2.863672971725464,
1.3635059595108032,
-0.7453010082244873,
1.2062560319900513,
0.4576199948787689,
1.3464889526367188,
0.42614299058914185,
0.6926649808883667,
-2.2069509029388428,
4.704207897186279,
-1.5516669750213623,
3.7974750995635986,
2.8140830993652344,
0.5745940208435059,
-0.67... | [
-771516.25
] | [
-97.99164581298828,
25.573240280151367,
-0.8338456153869629,
-73.67111206054688,
8.93429183959961,
-31.24013328552246,
85.30571746826172,
12.969443321228027,
-6.441122531890869,
-22.756052017211914,
24.270263671875,
66.76042938232422,
3.17085337638855,
4.856755256652832,
-7.2629914283752... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
1.4704099893569946,
4.775191783905029,
-1.3790559768676758,
-0.7681800127029419,
-2.1819119453430176,
4.783415794372559,
1.479496955871582,
3.659492015838623,
-1.6922930479049683,
3.3156449794769287,
-0.9589080214500427,
0.6312800049781799,
0.31496700644493103,
-1.4548710584640503,
0.661... | [
-771534.0625
] | [
-1.796695590019226,
-27.13563346862793,
-11.073420524597168,
-3.2833428382873535,
47.52285385131836,
20.58018684387207,
-7.656178951263428,
42.583839416503906,
17.64238739013672,
-11.426012992858887,
-2.761223316192627,
-20.600351333618164,
-5.537196159362793,
23.485172271728516,
19.3435... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-2.666606903076172,
-0.6145719885826111,
1.0623220205307007,
1.7733509540557861,
0.6162819862365723,
0.5060459971427917,
-0.9468280076980591,
2.824542999267578,
1.2901090383529663,
3.48422908782959,
-1.5880190134048462,
-0.42699500918388367,
1.7082550525665283,
3.296339988708496,
0.89966... | [
-771509.0625
] | [
14.341341972351074,
3.3862459659576416,
4.294089317321777,
12.988646507263184,
39.16676330566406,
-5.841732501983643,
-16.34984588623047,
39.891357421875,
7.864284515380859,
11.94151782989502,
-16.548885345458984,
-12.063518524169922,
7.769810199737549,
-41.30228805541992,
-5.86818027496... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-2.559103012084961,
0.6334459781646729,
-1.390841007232666,
1.1020840406417847,
0.5484600067138672,
1.6531139612197876,
0.9837020039558411,
1.7760690450668335,
-1.743487000465393,
1.0732090473175049,
-1.147737979888916,
3.75445294380188,
2.9622509479522705,
1.609231948852539,
0.130129992... | [
-771560.375
] | [
12.335124015808105,
-0.526546061038971,
4.842491149902344,
44.980674743652344,
14.865540504455566,
-4.9015021324157715,
16.744251251220703,
4.63571834564209,
21.637496948242188,
8.90475082397461,
-16.743406295776367,
11.362902641296387,
3.49235200881958,
0.43661218881607056,
3.9356522560... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
0.9416040182113647,
-3.090787887573242,
-0.2697190046310425,
3.5801010131835938,
1.8056700229644775,
-4.51316499710083,
-4.8818278312683105,
4.3474440574646,
-4.094979763031006,
2.6605520248413086,
-2.690851926803589,
1.0736500024795532,
-2.7799909114837646,
-1.2070549726486206,
-0.27358... | [
-3937207.5
] | [
-1.614122986793518,
40.960906982421875,
47.28679275512695,
5.500568389892578,
7.15296745300293,
-15.89887809753418,
16.754589080810547,
-10.936140060424805,
-1.223942756652832,
2.3961007595062256,
12.186189651489258,
41.426124572753906,
-8.675749778747559,
10.668023109436035,
-9.29795360... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
2.097399950027466,
4.126187801361084,
-3.8599190711975098,
1.9766590595245361,
-0.41773301362991333,
4.276092052459717,
1.5131380558013916,
3.4357080459594727,
-3.1196630001068115,
-3.5738511085510254,
0.636568009853363,
-1.2946319580078125,
0.001091000041924417,
-0.9087520241737366,
0.7... | [
-771551.5
] | [
-26.579448699951172,
-36.77980422973633,
35.38842010498047,
-30.469388961791992,
-26.680498123168945,
-6.386099338531494,
19.89741325378418,
46.604736328125,
-39.4369010925293,
-14.30721664428711,
-26.902528762817383,
-55.75721740722656,
-38.867759704589844,
-9.62602424621582,
-31.860731... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
4.438535213470459,
1.9438819885253906,
-3.872878074645996,
-3.757711887359619,
0.7713000178337097,
1.621188998222351,
3.5651121139526367,
1.5164049863815308,
-3.246232032775879,
4.592700958251953,
-0.4788050055503845,
2.7405459880828857,
0.3439730107784271,
-0.3468930125236511,
1.3705860... | [
-771557.125
] | [
-20.934139251708984,
-6.685235500335693,
15.325868606567383,
28.1240291595459,
-24.95477294921875,
20.288246154785156,
23.610422134399414,
3.6337196826934814,
-17.62173080444336,
7.075962543487549,
-7.02890682220459,
-28.341472625732422,
13.07571029663086,
-11.626433372497559,
22.8199539... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-0.64655601978302,
0.4188530147075653,
4.201402187347412,
-0.21362900733947754,
0.7123630046844482,
-0.5574300289154053,
1.2125420570373535,
-1.9114669561386108,
1.6160809993743896,
0.6960049867630005,
3.228627920150757,
-4.166228771209717,
1.1763750314712524,
-1.5122319459915161,
-1.098... | [
-771516.6875
] | [
25.068256378173828,
-9.071064949035645,
-23.282901763916016,
23.422700881958008,
-40.701168060302734,
32.19211196899414,
-45.28224182128906,
28.780136108398438,
24.235694885253906,
17.491405487060547,
-68.09644317626953,
-0.009768793359398842,
-8.94851016998291,
27.391460418701172,
1.519... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]/[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
1.0400700569152832,
-4.5830230712890625,
-3.016524076461792,
-0.9455959796905518,
3.6967051029205322,
1.7281839847564697,
0.650734007358551,
-3.5519940853118896,
-2.6015639305114746,
2.6381399631500244,
2.11865496635437,
-1.4277149438858032,
-0.22447699308395386,
1.3483860492706299,
0.66... | [
-771511.1875
] | [
-25.78126335144043,
69.07289123535156,
27.309764862060547,
16.143407821655273,
-64.406494140625,
100.06169128417969,
19.59495735168457,
-46.48058319091797,
-22.646127700805664,
-28.329206466674805,
-75.170654296875,
-0.3393867313861847,
-14.699396133422852,
51.62195587158203,
-26.3334732... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-3.2176079750061035,
0.21473200619220734,
1.729773998260498,
0.8951079845428467,
-0.27490898966789246,
-0.5461080074310303,
-0.043779999017715454,
2.1915500164031982,
1.9332629442214966,
5.009376049041748,
0.19508600234985352,
0.5214149951934814,
2.0933918952941895,
1.9076759815216064,
0... | [
-771556.125
] | [
10.056567192077637,
-21.24932098388672,
-6.226319313049316,
3.573667287826538,
6.402266979217529,
4.7270965576171875,
-6.231762409210205,
4.418332576751709,
-4.750967025756836,
-11.031841278076172,
9.166921615600586,
-25.85053825378418,
12.691471099853516,
-7.699192047119141,
-0.26982173... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-3.282205104827881,
0.5602390170097351,
1.4797650575637817,
0.972241997718811,
-0.2010979950428009,
-0.5991849899291992,
0.20818400382995605,
1.8306299448013306,
2.254223108291626,
5.6613311767578125,
-0.18414799869060516,
0.7654669880867004,
2.551708936691284,
1.3341920375823975,
0.8631... | [
-771506.375
] | [
1.2712807655334473,
1.4989928007125854,
-33.41884994506836,
-53.894676208496094,
11.03760814666748,
35.163360595703125,
-26.408485412597656,
25.38693618774414,
20.723527908325195,
-7.519900798797607,
2.8734304904937744,
1.5871503353118896,
-0.5511589646339417,
-14.085273742675781,
-3.884... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-2.2272729873657227,
-4.883666038513184,
0.5666850209236145,
2.278898000717163,
5.273269176483154,
0.7196170091629028,
-1.8601980209350586,
-3.8236351013183594,
0.8122770190238953,
-1.779021978378296,
0.2697809934616089,
-3.662777900695801,
-0.07943499833345413,
1.8430910110473633,
0.016... | [
-771524.25
] | [
1.950762152671814,
3.5693118572235107,
-7.084044933319092,
12.869119644165039,
54.214942932128906,
-3.4791741371154785,
12.299449920654297,
31.122360229492188,
37.359981536865234,
10.92830753326416,
-2.242318868637085,
11.349422454833984,
7.468533515930176,
-14.044313430786133,
17.879455... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
4.265419960021973,
0.9975460171699524,
5.30686092376709,
-0.46959200501441956,
-2.7727749347686768,
-2.0348739624023438,
3.6987318992614746,
0.8400840163230896,
4.275228977203369,
-0.7850040197372437,
3.467595100402832,
-0.4478830099105835,
0.429980993270874,
0.8859459757804871,
-0.55405... | [
-771543.625
] | [
-52.57525634765625,
-11.812849998474121,
-87.11979675292969,
-9.955126762390137,
2.962897300720215,
3.803001642227173,
63.45128631591797,
15.605116844177246,
91.3679428100586,
-0.3735300600528717,
-15.821462631225586,
-1.8992928266525269,
31.36495590209961,
34.44529724121094,
24.84604454... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-0.2478639930486679,
2.1111879348754883,
-3.253340005874634,
-0.38203099370002747,
1.0939970016479492,
1.4290310144424438,
1.3818989992141724,
-0.7102760076522827,
-1.148110032081604,
2.0199060440063477,
-1.7141920328140259,
6.175408840179443,
1.1545360088348389,
-1.0399099588394165,
1.5... | [
-771510.625
] | [
15.898578643798828,
16.161767959594727,
12.015547752380371,
8.934709548950195,
-33.65018844604492,
42.923763275146484,
-39.66842269897461,
51.62602233886719,
5.744758605957031,
-1.4645529985427856,
13.54331111907959,
18.80966567993164,
-15.473501205444336,
18.5378475189209,
-9.1901655197... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-2.7479140758514404,
0.7225790023803711,
-1.5339380502700806,
1.419543981552124,
-0.42539599537849426,
0.28845399618148804,
-1.153678059577942,
1.813791036605835,
1.6671299934387207,
5.364757061004639,
1.1412700414657593,
0.9688900113105774,
1.426666021347046,
1.1864219903945923,
2.42774... | [
-771553.6875
] | [
-19.959213256835938,
2.969193935394287,
-7.027693748474121,
-23.265642166137695,
34.96841049194336,
35.878196716308594,
1.3135719299316406,
-2.1291558742523193,
-7.101935386657715,
-5.998401165008545,
8.629597663879395,
-9.770251274108887,
5.264005661010742,
-11.424369812011719,
-4.74078... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-4.196619033813477,
-2.9308629035949707,
1.6114619970321655,
3.5728869438171387,
3.1283440589904785,
0.9262819886207581,
-3.1780190467834473,
-2.6130809783935547,
1.0961259603500366,
0.5533239841461182,
1.0268490314483643,
5.175948143005371,
1.1663899421691895,
1.46868896484375,
1.068642... | [
-771512.4375
] | [
81.43750762939453,
22.778961181640625,
-46.179386138916016,
2.1251323223114014,
-20.616634368896484,
39.75629806518555,
-58.66691207885742,
-10.146175384521484,
33.258201599121094,
40.15732955932617,
-70.13578033447266,
-33.292816162109375,
75.85874938964844,
19.475109100341797,
-50.9597... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]/[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-3.267298936843872,
-1.9885139465332031,
-0.6896219849586487,
0.6809579730033875,
3.40779709815979,
3.2954349517822266,
-2.803201913833618,
-0.9258790016174316,
-0.864467978477478,
2.31695294380188,
-2.629837989807129,
-0.787880003452301,
1.5543559789657593,
0.23483599722385406,
1.790642... | [
-771509.3125
] | [
24.546594619750977,
60.922908782958984,
-12.128876686096191,
46.16738510131836,
-33.323482513427734,
10.769376754760742,
-23.842439651489258,
-65.53754425048828,
13.492313385009766,
5.519222736358643,
7.246319770812988,
-8.144315719604492,
-34.37372970581055,
-41.69753646850586,
-40.5561... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
1.6900509595870972,
-2.7147409915924072,
2.321877956390381,
1.529397964477539,
1.6406819820404053,
0.38673698902130127,
-0.5052170157432556,
-1.3081669807434082,
-0.3971030116081238,
-1.0951730012893677,
4.849063873291016,
0.45708900690078735,
-0.32399699091911316,
1.1692960262298584,
-1... | [
-771553.375
] | [
20.298686981201172,
10.717641830444336,
14.384931564331055,
-41.02346420288086,
-34.67597198486328,
-24.044992446899414,
9.285345077514648,
11.157011032104492,
-2.3313348293304443,
9.046798706054688,
-20.267364501953125,
6.415894031524658,
8.607338905334473,
26.567304611206055,
12.957694... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]/[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-4.541734218597412,
-1.4073660373687744,
3.383502960205078,
3.2338650226593018,
1.9443470239639282,
-1.0890259742736816,
-3.768470048904419,
-1.2864190340042114,
2.520806074142456,
-1.5176060199737549,
3.122637987136841,
-2.1254639625549316,
1.129127025604248,
0.27727800607681274,
-0.398... | [
-771550.125
] | [
29.193239212036133,
6.499220848083496,
-36.96592330932617,
-14.0846586227417,
9.894262313842773,
-2.3628859519958496,
-32.2011604309082,
-8.57457447052002,
32.93888854980469,
-49.412593841552734,
-28.828554153442383,
14.660140991210938,
-11.315394401550293,
1.5940327644348145,
-30.648962... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
3.431083917617798,
-2.626660108566284,
0.23571500182151794,
1.9924689531326294,
5.500310897827148,
1.4290070533752441,
2.324312925338745,
-2.7574639320373535,
0.5451850295066833,
-2.7044429779052734,
0.9170420169830322,
1.383470058441162,
0.3452019989490509,
1.397449016571045,
1.87326502... | [
-771558
] | [
-21.954282760620117,
-3.851377248764038,
10.155924797058105,
7.928398132324219,
-7.004766941070557,
7.148799419403076,
26.471317291259766,
4.749480247497559,
-17.295215606689453,
-5.9269256591796875,
-36.18023681640625,
18.09708023071289,
-4.133090496063232,
2.6226980686187744,
28.357074... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
1.6570149660110474,
4.162296772003174,
-2.6057169437408447,
-1.0936360359191895,
-3.6612610816955566,
3.2740960121154785,
1.8173500299453735,
3.767491102218628,
-1.5490570068359375,
0.9386969804763794,
-0.41284799575805664,
-1.5526870489120483,
-0.7104169726371765,
-0.28260698914527893,
... | [
-771510.1875
] | [
-7.307279586791992,
19.466501235961914,
-21.99954605102539,
-27.161205291748047,
-31.52112579345703,
-46.33060836791992,
7.33079195022583,
-7.924544334411621,
-12.588571548461914,
-29.713653564453125,
15.406907081604004,
16.733835220336914,
-13.708244323730469,
-13.61841106414795,
-11.16... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
3.9084599018096924,
2.4826290607452393,
-0.8272969722747803,
-0.4211310148239136,
1.2214080095291138,
1.0426510572433472,
2.384783983230591,
-0.8340449929237366,
0.2213599979877472,
-5.072565078735352,
-0.17238500714302063,
2.637465000152588,
-0.04516499862074852,
-1.4246729612350464,
1.... | [
-771526.875
] | [
-16.02581214904785,
-6.671839237213135,
-15.827152252197266,
-32.94630813598633,
-41.29879379272461,
-1.6338834762573242,
13.509565353393555,
19.700912475585938,
-16.341157913208008,
1.7206192016601562,
-16.916860580444336,
-23.88188934326172,
-21.15151596069336,
32.04526901245117,
-1.58... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]/[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
4.709003925323486,
-2.20609188079834,
3.428813934326172,
-3.165919065475464,
-0.16259199380874634,
-1.305935025215149,
3.9503281116485596,
-1.7638330459594727,
2.6590170860290527,
2.9347140789031982,
1.2984199523925781,
-0.9752650260925293,
-0.09480399638414383,
1.7844769954681396,
0.557... | [
-771539.0625
] | [
-31.992137908935547,
20.552587509155273,
-37.27680206298828,
17.257265090942383,
24.630111694335938,
12.722641944885254,
49.014923095703125,
-29.40660285949707,
45.032474517822266,
-28.808631896972656,
-38.63810729980469,
84.60308837890625,
37.80426788330078,
23.642621994018555,
7.811075... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-2.8978610038757324,
3.9133119583129883,
-2.1229970455169678,
2.0981829166412354,
-1.127308964729309,
3.539979934692383,
-2.6472458839416504,
2.8038411140441895,
-1.87385094165802,
1.4008309841156006,
-2.8379969596862793,
0.6071149706840515,
0.7799699902534485,
-0.09729299694299698,
1.35... | [
-771549.1875
] | [
11.186614990234375,
-42.29209899902344,
12.017643928527832,
-13.210779190063477,
-19.43305778503418,
-32.00334930419922,
-11.637641906738281,
28.395349502563477,
-11.741249084472656,
-17.829238891601562,
18.826711654663086,
0.35420119762420654,
-2.8487796783447266,
-16.052846908569336,
2... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
2.690402030944824,
3.642132043838501,
-0.5827360153198242,
0.34160199761390686,
-0.022880999371409416,
1.659337043762207,
0.7458080053329468,
0.7904490232467651,
-1.9981720447540283,
-2.8565618991851807,
-1.677590012550354,
4.087740898132324,
-0.7589139938354492,
-1.128301978111267,
-0.4... | [
-771514.5625
] | [
-28.124755859375,
-39.0526123046875,
16.438505172729492,
26.545337677001953,
32.77954864501953,
-14.139418601989746,
-30.927480697631836,
-29.92195701599121,
36.5401725769043,
-4.830112457275391,
-62.13640594482422,
-8.768396377563477,
15.17900276184082,
17.402555465698242,
6.14095926284... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
0.8502770066261292,
5.89485502243042,
2.176569938659668,
-0.10813199728727341,
-4.310593128204346,
-1.4044630527496338,
0.5289809703826904,
4.892898082733154,
1.663802981376648,
0.16024699807167053,
-0.9837849736213684,
3.361783981323242,
1.0816470384597778,
-0.7649250030517578,
0.282954... | [
-771548.8125
] | [
-17.012792587280273,
-53.055458068847656,
-25.744462966918945,
7.686335563659668,
12.940214157104492,
23.406904220581055,
16.407167434692383,
56.39191436767578,
31.65491485595703,
12.635417938232422,
-4.132039546966553,
-19.959775924682617,
6.058495998382568,
-29.547637939453125,
-5.5295... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
2.193247079849243,
3.7708160877227783,
2.407646894454956,
2.991903066635132,
-3.8026111125946045,
-0.2427539974451065,
1.1059069633483887,
3.701653003692627,
1.9893560409545898,
0.33213499188423157,
0.6334549784660339,
-2.729084014892578,
0.20947299897670746,
-0.8121629953384399,
0.14631... | [
-771547.125
] | [
-50.038543701171875,
-0.7661886215209961,
-16.397232055664062,
34.70830154418945,
-27.444963455200195,
-13.187127113342285,
50.7792854309082,
-4.907454013824463,
11.969313621520996,
1.4258893728256226,
-15.559209823608398,
17.093307495117188,
16.449684143066406,
-33.35495376586914,
-0.01... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-2.387723922729492,
-1.4833879470825195,
0.6616870164871216,
1.7544000148773193,
0.8656309843063354,
0.5044260025024414,
-1.5910069942474365,
2.130095958709717,
-0.033861998468637466,
3.8951048851013184,
-0.12400200217962265,
1.7600380182266235,
0.9033349752426147,
3.2909789085388184,
-0... | [
-771557.875
] | [
33.509193420410156,
-5.276035785675049,
17.054044723510742,
-5.613468170166016,
46.476322174072266,
-17.243724822998047,
0.2259249985218048,
-3.154663324356079,
5.602560997009277,
-9.007975578308105,
6.458008766174316,
-4.833271503448486,
13.045741081237793,
-2.5292139053344727,
-1.39039... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]/[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-5.32137393951416,
-1.372846007347107,
1.2027649879455566,
3.507253885269165,
2.498821973800659,
-0.12117599695920944,
-4.191648006439209,
-1.265362024307251,
0.9830300211906433,
-1.7948349714279175,
3.541023015975952,
-1.5869380235671997,
1.3388030529022217,
0.6860060095787048,
-0.10126... | [
-771530.5625
] | [
22.426345825195312,
8.340338706970215,
-4.922107219696045,
-7.464786052703857,
6.711106777191162,
-38.69990921020508,
-31.74078369140625,
-18.66808319091797,
16.428974151611328,
-12.23654556274414,
-39.611629486083984,
13.993788719177246,
-8.208757400512695,
21.143386840820312,
-25.79751... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
0.44248300790786743,
1.9575929641723633,
-3.19744610786438,
-0.47062501311302185,
0.893854022026062,
1.313796043395996,
1.930853009223938,
-0.6264870166778564,
-0.933817982673645,
0.9483240246772766,
-0.9587339758872986,
6.603219032287598,
1.2921580076217651,
-1.0549730062484741,
1.75658... | [
-771554.6875
] | [
-20.01951789855957,
6.121923446655273,
13.223312377929688,
11.713618278503418,
-11.866315841674805,
-19.397144317626953,
-1.330024003982544,
4.725916385650635,
7.140468597412109,
-24.59050750732422,
34.899696350097656,
8.147510528564453,
-24.128538131713867,
20.901371002197266,
-10.96331... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-2.646109104156494,
-0.8493340015411377,
1.2160170078277588,
1.6982849836349487,
0.46972399950027466,
-0.022569000720977783,
0.037126000970602036,
0.9349579811096191,
3.206465005874634,
2.009550094604492,
1.4692260026931763,
-2.603533983230591,
2.4772980213165283,
1.696560025215149,
2.16... | [
-771562.125
] | [
3.673022508621216,
-20.289703369140625,
-11.224608421325684,
35.31189727783203,
20.377429962158203,
16.324214935302734,
13.036622047424316,
-4.5048346519470215,
-33.097434997558594,
1.6295825242996216,
-10.383749961853027,
8.159930229187012,
12.947940826416016,
-4.025947570800781,
-8.665... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-0.5703039765357971,
0.8826839923858643,
6.042318820953369,
-0.5627800226211548,
-1.2390249967575073,
-3.9275100231170654,
-0.6823469996452332,
0.9117950201034546,
4.868483066558838,
4.478078842163086,
1.071742057800293,
1.3477519750595093,
1.2077540159225464,
0.04403100162744522,
-0.473... | [
-771496.75
] | [
-7.290396690368652,
-1.8732830286026,
-83.22058868408203,
19.446378707885742,
-29.15976905822754,
-22.37118911743164,
7.367510795593262,
22.994766235351562,
87.343505859375,
-8.287660598754883,
75.88211059570312,
106.15434265136719,
-33.63310623168945,
-20.943763732910156,
-51.6789093017... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
2.997770071029663,
1.0112969875335693,
5.977438926696777,
-0.8626350164413452,
-2.2064430713653564,
-2.506192922592163,
2.6232450008392334,
0.5826669931411743,
4.974934101104736,
-0.3816089928150177,
3.643012046813965,
-0.18759499490261078,
1.1809380054473877,
0.8557130098342896,
-0.6423... | [
-771509.4375
] | [
-1.805348515510559,
-7.617464065551758,
-11.486380577087402,
-3.780794620513916,
-5.789515018463135,
-6.303073883056641,
1.8800848722457886,
28.968862533569336,
38.131141662597656,
-1.1391767263412476,
-46.11082077026367,
-30.90834617614746,
14.146585464477539,
38.96510314941406,
4.82144... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
3.021804094314575,
4.408390998840332,
3.4939229488372803,
1.436445951461792,
-4.343049049377441,
-0.11352799832820892,
2.071352958679199,
4.189105033874512,
2.8061931133270264,
-2.166692018508911,
-0.23140700161457062,
-1.9079669713974,
0.6215630173683167,
-0.16352500021457672,
-0.139038... | [
-771514.3125
] | [
-90.83296203613281,
-25.27787208557129,
-66.16338348388672,
-23.50286102294922,
85.11602783203125,
-3.521430730819702,
64.8323745727539,
32.89432144165039,
72.40843200683594,
0.1710345298051834,
-7.651589870452881,
-2.4279911518096924,
-25.733570098876953,
-1.4871772527694702,
-77.122650... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-2.8808510303497314,
-0.5325180292129517,
-0.011245000176131725,
1.447064995765686,
1.13496994972229,
0.6304280161857605,
0.4691399931907654,
-2.247451066970825,
-0.09671799838542938,
3.394922971725464,
4.863840103149414,
2.620950937271118,
2.89847993850708,
-1.0136539936065674,
0.218400... | [
-771561.0625
] | [
8.190207481384277,
20.61785316467285,
-7.061872482299805,
33.618289947509766,
3.1751508712768555,
4.619515419006348,
-16.283205032348633,
-9.615358352661133,
-13.270950317382812,
-1.52679443359375,
-1.3586876392364502,
15.671710014343262,
4.771668910980225,
12.25020980834961,
4.682529926... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-2.4395110607147217,
-0.75661301612854,
1.7441109418869019,
1.4557960033416748,
0.6616529822349548,
-0.3895150125026703,
0.6998519897460938,
0.5680639743804932,
3.2844579219818115,
1.4192670583724976,
2.2866859436035156,
-2.5517330169677734,
2.883068084716797,
1.5690619945526123,
1.68955... | [
-771518.9375
] | [
7.811750411987305,
15.472308158874512,
-34.868839263916016,
8.833080291748047,
2.628840684890747,
55.517601013183594,
24.100801467895508,
3.2063639163970947,
-38.21426010131836,
72.22572326660156,
-10.927633285522461,
-25.797222137451172,
-33.10523223876953,
-19.21828842163086,
11.465227... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-0.9889169931411743,
0.7012580037117004,
6.007814884185791,
2.328145980834961,
1.121701955795288,
-3.9387519359588623,
-0.6287189722061157,
0.9949210286140442,
4.931941986083984,
-2.0343470573425293,
3.233104944229126,
1.3625370264053345,
0.406578004360199,
0.20851899683475494,
-0.932250... | [
-771507.5625
] | [
15.779033660888672,
14.952202796936035,
-59.66666030883789,
-13.222038269042969,
14.361611366271973,
-1.3818669319152832,
-26.63931655883789,
-2.422799587249756,
57.07732009887695,
30.066333770751953,
8.274954795837402,
-39.12965393066406,
-69.5262451171875,
17.081756591796875,
2.7100172... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-2.484639883041382,
-1.5950679779052734,
-1.8494900465011597,
3.4943690299987793,
-0.7230389714241028,
2.613065004348755,
-2.736480951309204,
-0.6658650040626526,
-1.1788300275802612,
-0.826108992099762,
3.007704019546509,
4.155241966247559,
1.0699130296707153,
0.24215500056743622,
1.352... | [
-771558.4375
] | [
-14.679675102233887,
54.35923767089844,
38.427791595458984,
-5.277392387390137,
-3.9252893924713135,
-1.043421745300293,
19.762571334838867,
-46.33320999145508,
-41.58399200439453,
-14.642803192138672,
0.8223384022712708,
7.907927513122559,
18.627166748046875,
-9.25515079498291,
11.40716... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-2.9411489963531494,
-0.5309659838676453,
2.1985108852386475,
0.9885450005531311,
0.012304999865591526,
-0.45591598749160767,
-0.38214999437332153,
2.228161096572876,
2.093730926513672,
5.621033191680908,
-0.188727006316185,
-1.4915059804916382,
1.789931058883667,
2.389883041381836,
0.42... | [
-771553.625
] | [
9.332233428955078,
-0.5680391192436218,
-10.763514518737793,
-29.46796226501465,
33.298194885253906,
45.0785026550293,
-13.571571350097656,
-16.328899383544922,
11.79682445526123,
-23.17953109741211,
9.428083419799805,
12.118234634399414,
4.878625392913818,
-23.373920440673828,
-5.883701... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
-1.8683029413223267,
-4.836291790008545,
0.4402419924736023,
2.2460858821868896,
5.330225944519043,
1.5686800479888916,
-1.5661449432373047,
-3.7532429695129395,
0.768202006816864,
-1.9188300371170044,
0.19913099706172943,
-3.1688199043273926,
-0.22743600606918335,
2.0320019721984863,
0.... | [
-771552.6875
] | [
18.610219955444336,
57.87766647338867,
21.167932510375977,
25.26776123046875,
-11.841390609741211,
4.299280643463135,
-11.281379699707031,
-30.547712326049805,
-22.82962417602539,
-4.533332347869873,
5.120410919189453,
-4.293605327606201,
-36.29995346069336,
-8.402174949645996,
-20.55858... |
[H:21][C:6]1=[N:1][c:11]2[c:12]([c:10]3[c:8]([n:3][c:9]2[N:13]([H:22])[C:16]([H:24])([H:25])[H:26])[S:5][C:7](=[N:2]3)[N:15]([H:23])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[O:4][H:20])[N:14]1[C:17]([H:27])([H:28])[H:29] | [
-0.9353340268135071,
3.446743965148926,
-0.9492589831352234,
1.6832679510116577,
0.154230996966362,
1.012110948562622,
-0.6503350138664246,
-0.2984069883823395,
-1.7438349723815918,
1.3759280443191528,
-2.385910987854004,
4.262635231018066,
1.322113037109375,
-1.863105058670044,
-0.68462... | [
-771517.9375
] | [
-52.577903747558594,
25.0233154296875,
4.997293949127197,
17.465845108032227,
-57.669761657714844,
-3.259253978729248,
44.02225112915039,
7.3418803215026855,
29.972475051879883,
-6.4022369384765625,
-28.99232292175293,
-31.997007369995117,
3.426924467086792,
11.699623107910156,
41.844936... |
[H:10][c:4]1[c:7]([c:5]([c:9]([c:6]([c:8]1[Cl:2])[H:12])[Cl:3])[H:11])[Cl:1].[H:14][O:13][H:15] | [
3.6853079795837402,
-0.3700999915599823,
4.077269077301025,
0,
0,
0,
4.406117916107178,
-3.004179000854492,
-0.6122900247573853,
2.099379062652588,
-0.13136999309062958,
1.8376890420913696,
3.9665679931640625,
-1.7322289943695068,
1.6906789541244507,
2.291188955307007,
-1.62510895729... | [
-1058885.125
] | [
-2.1558451652526855,
-1.8676633834838867,
-22.116968154907227,
31.264148712158203,
-12.128576278686523,
14.02167797088623,
34.098968505859375,
-35.96283721923828,
-27.343122482299805,
-2.287423849105835,
-4.790194034576416,
38.71051788330078,
11.021389961242676,
38.927093505859375,
45.44... |
[H:27][C:17]([H:28])([H:29])[c:12]1[c:13]([c:11]([n:5][c:10]([n:6]1)[N:15]([H:23])[C:8](=[O:2])[C:16]([H:24])([H:25])[H:26])[S:7]/[C:9](=[N:4]\[H:20])/[N:14]([H:21])[H:22])[C:19]([H:32])([H:33])[C:18]([H:30])([H:31])[C:3]#[N:1] | [
2.4266600608825684,
4.195596218109131,
-2.521085023880005,
2.645414113998413,
-1.6889419555664062,
3.531270980834961,
1.588109016418457,
3.4843010902404785,
-2.1508541107177734,
-2.5285239219665527,
3.328152894973755,
0.0940679982304573,
-0.21819299459457397,
-0.4863179922103882,
1.00830... | [
-771517.5625
] | [
-17.891429901123047,
-25.12035369873047,
12.641977310180664,
5.322229385375977,
-10.461429595947266,
6.5988640785217285,
33.28318786621094,
42.89093017578125,
-22.587665557861328,
-17.78221321105957,
-66.57050323486328,
-33.788848876953125,
-50.121952056884766,
40.60684585571289,
-42.867... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.