smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:35][c:12]1[c:16]2[c:15]([c:11]([c:13]([c:14]1[O:5][C:25]([H:52])([H:53])[C@@:29]3([C:28]([C:26]([N:19]([C:27]3([H:56])[H:57])[H:38])([H:54])[H:55])([H:58])[H:59])[H:60])[Cl:4])[H:34])[C:6](=[O:1])[N:17]([C:10](=[C:9]2[H:32])[H:33])[H:36].[H:62][C@@:31]([C:8](=[O:3])[N:18]([H:37])[C:22]([H:43])([H:44])[H:45])([C:30](... | [
-5.561200141906738,
1.6275609731674194,
-1.812945008277893,
3.5891880989074707,
-0.9287239909172058,
4.092371940612793,
-1.038140058517456,
-1.8403160572052002,
3.9489309787750244,
-2.434267997741699,
-2.7413740158081055,
-2.2977209091186523,
0.0950779989361763,
-1.296260952949524,
-2.45... | [
-1152829.5
] | [
-2.0161519050598145,
-7.967583656311035,
-3.1869094371795654,
2.3963510990142822,
-5.04631233215332,
-0.866338312625885,
0.6235592365264893,
13.53258228302002,
0.4494226276874542,
4.46019172668457,
12.432904243469238,
0.8821666836738586,
-16.882526397705078,
15.055868148803711,
-0.742538... |
[H:44][c:19]1[c:20]([c:25]([c:33]([c:26]([c:21]1[H:46])[H:51])[C:41]([H:64])([H:65])[C@@:42]([H:66])([C:15](=[O:3])[N:35]([H:54])[C:40]([H:61])([H:62])[H:63])[N:36]([H:55])[C:14](=[O:2])[C:37]([H:56])([H:57])[H:58])[H:50])[H:45].[H:48][c:23]1[c:22]([c:27]([c:31]([c:28]([c:30]1[O:11][C:38]([H:59])([H:60])[C:16]2=[N:9][c... | [
-7.958767890930176,
9.122767448425293,
-3.0207719802856445,
4.455958843231201,
-2.354590892791748,
6.595441818237305,
7.22378396987915,
-5.798676013946533,
4.238648891448975,
-5.543036937713623,
10.142998695373535,
-4.260440826416016,
-7.244647979736328,
5.656949996948242,
-4.49408483505... | [
-1578559.875
] | [
24.47084617614746,
2.2698678970336914,
10.285888671875,
-6.338992595672607,
3.5363543033599854,
3.2506141662597656,
-7.644062042236328,
2.3100767135620117,
-10.028265953063965,
-2.166962146759033,
-22.49920654296875,
-3.448014259338379,
14.501951217651367,
14.394074440002441,
-1.14714908... |
[H:35][c:10]1[c:11]([c:13]([c:15]([c:14]([c:12]1[H:37])[H:39])[C:28]([H:60])([H:61])[N:22]2[C:5](=[O:1])[N:17]([C:7](=[O:3])[C@:30]([C@@:31]2([H:65])[N:21]([H:46])[H:47])([H:64])[N:20]([H:45])[C:27]([H:57])([H:58])[H:59])[H:42])[H:38])[H:36].[H:70][C@@:34]([C:8](=[O:4])[N:18]([H:43])[C:26]([H:54])([H:55])[H:56])([C:33]... | [
1.287559986114502,
4.766662120819092,
-1.915969967842102,
-1.1206860542297363,
-6.543075084686279,
-1.4718910455703735,
1.112583041191101,
0.5531359910964966,
-0.8671659827232361,
-3.561213970184326,
-2.15209698677063,
-1.8847529888153076,
1.4384289979934692,
3.9734649658203125,
-1.00933... | [
-1013724.375
] | [
-1.1936758756637573,
15.477559089660645,
2.8712356090545654,
-3.8208115100860596,
9.196619987487793,
-2.663975477218628,
-0.9319486021995544,
-6.993760108947754,
12.615121841430664,
10.196707725524902,
-2.8461318016052246,
10.59801959991455,
-5.140158176422119,
78.66031646728516,
-8.6160... |
[H:45][C@@:28]([C:12](=[O:4])[N:22]([H:33])[C:25]([H:38])([H:39])[H:40])([C:27]([H:43])([H:44])[C:26]([H:41])([H:42])[C:11](=[O:3])[N:19]([H:29])[H:30])[N:23]([H:34])[C:10](=[O:2])[C:24]([H:35])([H:36])[H:37].[H:31][N:20]1[c:17]2[c:18]([c:16]([c:14]([c:13]([c:15]2[Br:7])[Br:5])[Br:6])[Br:8])[N:21]([C:9]1=[O:1])[H:32] | [
0.51111900806427,
-0.14598199725151062,
3.406402111053467,
3.1640970706939697,
0.13138499855995178,
-3.8530609607696533,
0.08804599940776825,
1.8430800437927246,
0.732338011264801,
-0.7282209992408752,
0.8069829940795898,
-3.7586300373077393,
-6.871723175048828,
0.7749840021133423,
1.945... | [
-7186687
] | [
4.979187965393066,
-6.534355163574219,
-1.087480902671814,
-9.902800559997559,
3.180095672607422,
3.039996862411499,
-27.88642120361328,
8.918977737426758,
-11.719269752502441,
10.70483684539795,
9.862595558166504,
11.760782241821289,
15.716513633728027,
-5.461116313934326,
7.27733039855... |
[H:45][C@@:28]([C:12](=[O:4])[N:22]([H:33])[C:25]([H:38])([H:39])[H:40])([C:27]([H:43])([H:44])[C:26]([H:41])([H:42])[C:11](=[O:3])[N:19]([H:29])[H:30])[N:23]([H:34])[C:10](=[O:2])[C:24]([H:35])([H:36])[H:37].[H:31][N:20]1[c:17]2[c:18]([c:16]([c:14]([c:13]([c:15]2[Br:7])[Br:5])[Br:6])[Br:8])[N:21]([C:9]1=[O:1])[H:32] | [
-0.6232950091362,
1.2556090354919434,
-3.1843349933624268,
1.4898309707641602,
2.139401912689209,
4.2666521072387695,
1.6701940298080444,
-0.05215499922633171,
-1.1077539920806885,
1.3231769800186157,
-1.6439930200576782,
3.2739689350128174,
-1.1125990152359009,
-6.312193870544434,
-3.17... | [
-7186687
] | [
-5.237509250640869,
5.157083511352539,
3.312241315841675,
0.6263708472251892,
-9.542736053466797,
-5.387588024139404,
4.8137102127075195,
-30.587919235229492,
5.027727127075195,
9.19198226928711,
11.048027038574219,
-11.470382690429688,
-3.0255086421966553,
17.82901382446289,
-3.30005216... |
[H:45][C@@:28]([C:12](=[O:4])[N:22]([H:33])[C:25]([H:38])([H:39])[H:40])([C:27]([H:43])([H:44])[C:26]([H:41])([H:42])[C:11](=[O:3])[N:19]([H:29])[H:30])[N:23]([H:34])[C:10](=[O:2])[C:24]([H:35])([H:36])[H:37].[H:31][N:20]1[c:17]2[c:18]([c:16]([c:14]([c:13]([c:15]2[Br:7])[Br:5])[Br:6])[Br:8])[N:21]([C:9]1=[O:1])[H:32] | [
0.7193740010261536,
0.2337930053472519,
-3.4258170127868652,
-0.11675100028514862,
-3.7683990001678467,
3.370990037918091,
-1.6125789880752563,
-0.32260701060295105,
-1.1201519966125488,
-1.436545968055725,
-0.11694999784231186,
3.5219640731811523,
-2.063570976257324,
6.894782066345215,
... | [
-7186687
] | [
5.495360374450684,
-2.845325469970703,
1.5663830041885376,
-3.7778337001800537,
10.294447898864746,
-2.44602632522583,
-16.472858428955078,
21.903478622436523,
14.516022682189941,
-5.018218994140625,
-10.38648509979248,
-14.619894981384277,
9.314523696899414,
-13.2815580368042,
-7.642181... |
[H:45][C@@:28]([C:12](=[O:4])[N:22]([H:33])[C:25]([H:38])([H:39])[H:40])([C:27]([H:43])([H:44])[C:26]([H:41])([H:42])[C:11](=[O:3])[N:19]([H:29])[H:30])[N:23]([H:34])[C:10](=[O:2])[C:24]([H:35])([H:36])[H:37].[H:31][N:20]1[c:17]2[c:18]([c:16]([c:14]([c:13]([c:15]2[Br:7])[Br:5])[Br:6])[Br:8])[N:21]([C:9]1=[O:1])[H:32] | [
0.5406690239906311,
0.3570399880409241,
-3.6778500080108643,
3.4772870540618896,
0.01696999929845333,
3.307378053665161,
0.15824300050735474,
-1.6205339431762695,
-0.9483659863471985,
-1.056095004081726,
-0.10874199867248535,
3.2299869060516357,
-6.874207973480225,
1.3550540208816528,
-4... | [
-7186696
] | [
6.421952724456787,
4.72884464263916,
1.1355066299438477,
-2.8327651023864746,
-7.824277400970459,
7.056150913238525,
-25.71126365661621,
-9.353075981140137,
13.036407470703125,
7.6037726402282715,
-4.6799116134643555,
-4.829207420349121,
15.277531623840332,
-4.730432033538818,
6.92138814... |
[H:35][c:10]1[c:11]([c:13]([c:15]([c:14]([c:12]1[H:37])[H:39])[C:28]([H:60])([H:61])[N:22]2[C:5](=[O:1])[N:17]([C:7](=[O:3])[C@:30]([C@@:31]2([H:65])[N:21]([H:46])[H:47])([H:64])[N:20]([H:45])[C:27]([H:57])([H:58])[H:59])[H:42])[H:38])[H:36].[H:70][C@@:34]([C:8](=[O:4])[N:18]([H:43])[C:26]([H:54])([H:55])[H:56])([C:33]... | [
3.629455089569092,
4.389432907104492,
-3.786803960800171,
-4.227261066436768,
-4.510639190673828,
-1.485098958015442,
2.4228360652923584,
0.3691380023956299,
-2.908951997756958,
-4.569364070892334,
-3.0367848873138428,
3.4125959873199463,
3.728523015975952,
3.5083789825439453,
-2.9576408... | [
-1013718
] | [
6.918802261352539,
20.38871955871582,
3.979135036468506,
2.289837121963501,
0.7488673329353333,
8.79222583770752,
2.600909948348999,
-6.746364593505859,
11.965240478515625,
6.867267608642578,
3.705585241317749,
-4.02465295791626,
1.7735862731933594,
74.4975814819336,
-6.804221153259277,
... |
[H:19][C@:11]12[C:5](=[S:1])[O:4][C@@:10]3([C@:12]1([C:6](=[S:2])[O:3][C@:9]2([C:7]([C:8]3([H:15])[H:16])([H:13])[H:14])[H:17])[H:20])[H:18].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O... | [
0.8162540197372437,
-2.2381200790405273,
-0.9292230010032654,
0.5138260126113892,
4.172455787658691,
0.2829129993915558,
0.3092159926891327,
1.9311610460281372,
1.6487170457839966,
-0.5335289835929871,
-0.2248069941997528,
-1.8872359991073608,
0.44546300172805786,
-0.6347230076789856,
-1... | [
-1747750.625
] | [
-2.8158388137817383,
29.586772918701172,
-9.750297546386719,
-0.6139481663703918,
2.740771532058716,
11.457873344421387,
4.746623516082764,
-29.603179931640625,
-19.974239349365234,
41.90843963623047,
40.83628463745117,
34.49900817871094,
15.052370071411133,
-93.79529571533203,
13.661811... |
[H:37][c:12]1[c:11]([c:13]([c:17]([c:22]([c:16]1[H:41])[C:27]([H:47])([H:48])[c:21]2[c:14]([c:19]([c:18]([c:20]([c:15]2[H:40])[N+:25](=[O:4])[O-:5])[O:7][H:34])[C:8](=[O:1])[H:35])[H:39])[Cl:6])[H:38])[H:36].[H:61][C@@:33]([C:10](=[O:3])[N:23]([H:42])[C:28]([H:49])([H:50])[H:51])([C@@:32]([H:60])([C:30]([H:55])([H:56])... | [
4.641194820404053,
4.276752948760986,
-2.4396519660949707,
-4.363218784332275,
-3.652880907058716,
-0.26656898856163025,
-1.6611909866333008,
0.29690200090408325,
-0.5389860272407532,
1.0101059675216675,
0.5513700246810913,
-2.807084083557129,
1.463358998298645,
-1.267367959022522,
-1.71... | [
-1235616.375
] | [
9.906549453735352,
-3.4434726238250732,
11.052495956420898,
3.0439860820770264,
-4.616456985473633,
1.986519455909729,
-5.792211532592773,
-6.48577356338501,
7.238619327545166,
23.90886116027832,
-11.506489753723145,
25.487361907958984,
11.861742973327637,
29.72594451904297,
-1.665492773... |
[H:19][C@:11]12[C:5](=[S:1])[O:4][C@@:10]3([C@:12]1([C:6](=[S:2])[O:3][C@:9]2([C:7]([C:8]3([H:15])[H:16])([H:13])[H:14])[H:17])[H:20])[H:18].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O... | [
1.447687029838562,
-1.8619600534439087,
-1.7954959869384766,
0.33270201086997986,
2.977905035018921,
2.5154800415039062,
-0.6321899890899658,
0.6358680129051208,
1.8293230533599854,
1.2030450105667114,
0.8595139980316162,
-1.8348150253295898,
1.0485860109329224,
-0.3790760040283203,
-1.1... | [
-1747709.375
] | [
-17.854923248291016,
36.41769027709961,
10.3248872756958,
6.611603260040283,
-18.807876586914062,
0.189957857131958,
24.043643951416016,
39.82387924194336,
13.861167907714844,
-21.217424392700195,
-48.97677230834961,
32.08280944824219,
58.550376892089844,
2.5801212787628174,
-40.09685516... |
[H:19][C@:11]12[C:5](=[S:1])[O:4][C@@:10]3([C@:12]1([C:6](=[S:2])[O:3][C@:9]2([C:7]([C:8]3([H:15])[H:16])([H:13])[H:14])[H:17])[H:20])[H:18].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O... | [
3.6360011100769043,
-1.4644839763641357,
0.06348499655723572,
-1.5603009462356567,
1.1176300048828125,
-3.1866440773010254,
0.3287000060081482,
2.0145668983459473,
-1.479599952697754,
1.0201900005340576,
-1.8314460515975952,
-0.11373600363731384,
2.1333680152893066,
-1.0711640119552612,
... | [
-1747764.25
] | [
-32.632965087890625,
11.242223739624023,
-16.91139793395996,
16.96142578125,
12.891573905944824,
19.63455581665039,
-15.627254486083984,
-63.115840911865234,
-38.836456298828125,
42.872406005859375,
17.31698226928711,
-29.49026870727539,
8.870536804199219,
-31.01804542541504,
28.70598793... |
[H:19][C@:11]12[C:5](=[S:1])[O:4][C@@:10]3([C@:12]1([C:6](=[S:2])[O:3][C@:9]2([C:7]([C:8]3([H:15])[H:16])([H:13])[H:14])[H:17])[H:20])[H:18].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O... | [
0.5128350257873535,
-2.9119369983673096,
-1.7657170295715332,
0.7993620038032532,
3.5151538848876953,
-1.5564030408859253,
1.967391014099121,
1.5940300226211548,
-0.1880989968776703,
-1.0417100191116333,
-0.9068030118942261,
-1.301524043083191,
0.1926179975271225,
-1.3304330110549927,
-1... | [
-1747732.25
] | [
-2.4205915927886963,
11.280562400817871,
12.041576385498047,
20.37094497680664,
-8.504733085632324,
-4.543557643890381,
22.05183982849121,
37.83928680419922,
-48.69644546508789,
6.844945430755615,
17.56101417541504,
-9.942340850830078,
29.68950080871582,
-95.17262268066406,
-20.691856384... |
[H:19][C@:11]12[C:5](=[S:1])[O:4][C@@:10]3([C@:12]1([C:6](=[S:2])[O:3][C@:9]2([C:7]([C:8]3([H:15])[H:16])([H:13])[H:14])[H:17])[H:20])[H:18].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O... | [
1.4261759519577026,
-1.2851179838180542,
-3.6715269088745117,
-2.4391069412231445,
1.6574770212173462,
0.9058700203895569,
0.18864500522613525,
1.763327956199646,
0.44864198565483093,
0.4471220076084137,
-1.928583025932312,
-1.216027021408081,
0.8065720200538635,
-0.9821169972419739,
-2.... | [
-1747703
] | [
-25.799976348876953,
7.0944390296936035,
99.545654296875,
55.16224670410156,
-25.8859806060791,
-13.946049690246582,
-36.62445831298828,
-17.62018585205078,
-29.525548934936523,
-4.388994216918945,
14.101895332336426,
-3.8928940296173096,
13.868362426757812,
5.45158576965332,
-33.6365928... |
[H:32][C:15]1=[C:16]([C@@:24]([C:10](=[O:2])[N:8]=[C:14]1[C:23]([H:43])([H:44])[H:45])([H:46])[C:11](=[O:3])[N:19]([H:37])[C:26]([H:50])([H:51])[C:27]([H:52])([H:53])[N:21]([H:39])[S:31](=[O:6])(=[O:7])[C:29]([H:56])([H:57])[H:58])[H:33].[H:59][C@@:30]([C:13](=[O:5])[N:18]([H:36])[C:25]([H:47])([H:48])[H:49])([C:28]([H... | [
-0.8643649816513062,
-3.0667738914489746,
2.481003999710083,
3.585585117340088,
0.023881999775767326,
-2.900278091430664,
0.8714479804039001,
0.5390419960021973,
0.087738998234272,
-2.4421091079711914,
-1.7502599954605103,
-0.07826299965381622,
-3.7312049865722656,
-0.42799800634384155,
... | [
-1203594.375
] | [
-8.779022216796875,
-2.1832008361816406,
2.342090129852295,
-12.183131217956543,
-1.1891615390777588,
15.038305282592773,
-1.5058516263961792,
-15.659255027770996,
0.35747286677360535,
20.886917114257812,
-2.1057252883911133,
-17.000442504882812,
4.345072269439697,
7.06805419921875,
-9.8... |
[H:32][C:15]1=[C:16]([C@@:24]([C:10](=[O:2])[N:8]=[C:14]1[C:23]([H:43])([H:44])[H:45])([H:46])[C:11](=[O:3])[N:19]([H:37])[C:26]([H:50])([H:51])[C:27]([H:52])([H:53])[N:21]([H:39])[S:31](=[O:6])(=[O:7])[C:29]([H:56])([H:57])[H:58])[H:33].[H:59][C@@:30]([C:13](=[O:5])[N:18]([H:36])[C:25]([H:47])([H:48])[H:49])([C:28]([H... | [
-3.776118040084839,
-5.112464904785156,
3.2651760578155518,
3.1829400062561035,
2.68186092376709,
-2.19317889213562,
0.26850101351737976,
3.177933931350708,
0.620389997959137,
-1.9888999462127686,
-3.606920003890991,
-0.7238879799842834,
1.7550890445709229,
-5.359784126281738,
1.59745395... | [
-1203579.125
] | [
-2.912814140319824,
3.88411283493042,
5.288984775543213,
-13.245862007141113,
-3.7079355716705322,
15.385316848754883,
1.745370864868164,
-14.997838020324707,
-2.0163321495056152,
0.43449312448501587,
-18.359865188598633,
-10.647802352905273,
-8.343076705932617,
9.978989601135254,
-11.51... |
[H:19][C@:11]12[C:5](=[S:1])[O:4][C@@:10]3([C@:12]1([C:6](=[S:2])[O:3][C@:9]2([C:7]([C:8]3([H:15])[H:16])([H:13])[H:14])[H:17])[H:20])[H:18].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O... | [
3.7756969928741455,
0.721036970615387,
-1.510113000869751,
-1.7768100500106812,
-2.458453893661499,
0.13141100108623505,
-1.2824900150299072,
-0.15576499700546265,
-0.9094820022583008,
2.449995994567871,
0.2223850041627884,
0.7846270203590393,
2.3925070762634277,
0.39425501227378845,
-0.... | [
-1747720.125
] | [
-50.7143440246582,
-1.5557070970535278,
31.7996883392334,
15.54429817199707,
22.539148330688477,
4.59307861328125,
25.21662712097168,
35.09579849243164,
-20.646730422973633,
-28.66230583190918,
-2.6770834922790527,
-44.105079650878906,
65.685302734375,
-5.594581604003906,
-8.861598968505... |
[H:32][C:15]1=[C:16]([C@@:24]([C:10](=[O:2])[N:8]=[C:14]1[C:23]([H:43])([H:44])[H:45])([H:46])[C:11](=[O:3])[N:19]([H:37])[C:26]([H:50])([H:51])[C:27]([H:52])([H:53])[N:21]([H:39])[S:31](=[O:6])(=[O:7])[C:29]([H:56])([H:57])[H:58])[H:33].[H:59][C@@:30]([C:13](=[O:5])[N:18]([H:36])[C:25]([H:47])([H:48])[H:49])([C:28]([H... | [
4.188109874725342,
-6.316535949707031,
2.587743043899536,
-2.8727169036865234,
2.0114550590515137,
-2.8851609230041504,
-0.2948090136051178,
3.134450912475586,
-0.030139999464154243,
0.02582699991762638,
-4.036159992218018,
2.7223119735717773,
2.3504250049591064,
-5.1317877769470215,
-1.... | [
-1203586
] | [
-4.857038974761963,
-4.907915115356445,
-4.769911766052246,
15.957291603088379,
-2.1864535808563232,
13.490181922912598,
-1.1185327768325806,
-13.6989107131958,
-5.687469482421875,
-3.250201463699341,
-17.861431121826172,
0.43631216883659363,
-4.231539726257324,
2.165621042251587,
9.9409... |
[H:48][c:22]1[c:21]([c:24]([c:23]([c:26]([c:25]1[S:9][C:15]2=[C:17]([N:29]([C:18]3=[C:14]2[N:6]=[C:13]([N:28]([C:10]3=[O:1])[H:52])[H:43])[H:53])[H:45])/[C:16](=[C:19](\[H:46])/[P:40](=[O:4])([O:7][H:41])[O:8][H:42])/[H:44])[H:49])[Br:5])[H:47].[H:71][C@@:39]([C:12](=[O:3])[N:30]([H:54])[C:35]([H:62])([H:63])[H:64])([C... | [
-8.972476959228516,
7.397234916687012,
-1.9778180122375488,
4.3870849609375,
-6.176651954650879,
0.6697379946708679,
5.300930023193359,
-1.7447530031204224,
2.638792037963867,
-0.9456040263175964,
0.13559900224208832,
-1.8972339630126953,
-3.173607110977173,
2.617814064025879,
5.56266689... | [
-3199074.75
] | [
-13.368919372558594,
3.5110132694244385,
-0.1683308482170105,
5.943347930908203,
7.6437764167785645,
-2.489863634109497,
-6.813438415527344,
-3.2859480381011963,
0.7923122644424438,
0.30554693937301636,
21.737829208374023,
-16.821252822875977,
-2.342485189437866,
2.634894371032715,
-11.5... |
[H:19][C@:11]12[C:5](=[S:1])[O:4][C@@:10]3([C@:12]1([C:6](=[S:2])[O:3][C@:9]2([C:7]([C:8]3([H:15])[H:16])([H:13])[H:14])[H:17])[H:20])[H:18].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O... | [
2.651005983352661,
3.0317881107330322,
0.34243300557136536,
-1.6270489692687988,
-1.3708120584487915,
2.2707040309906006,
0.6839569807052612,
-1.793097972869873,
0.8689919710159302,
0.5901889801025391,
1.9862200021743774,
-0.7461959719657898,
1.6676709651947021,
1.7220369577407837,
-0.03... | [
-1747718.125
] | [
-8.691228866577148,
-39.42497253417969,
-25.233137130737305,
57.632442474365234,
18.48470687866211,
-56.20671081542969,
2.4726195335388184,
46.33637619018555,
-15.489800453186035,
-15.307164192199707,
-6.689811706542969,
-3.340425729751587,
30.545602798461914,
61.37004852294922,
46.30349... |
[H:19][C@:11]12[C:5](=[S:1])[O:4][C@@:10]3([C@:12]1([C:6](=[S:2])[O:3][C@:9]2([C:7]([C:8]3([H:15])[H:16])([H:13])[H:14])[H:17])[H:20])[H:18].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O... | [
1.8794430494308472,
-3.2972118854522705,
-0.1437470018863678,
-0.24668900668621063,
2.828610897064209,
-1.6480129957199097,
1.1850450038909912,
1.5350860357284546,
0.19548800587654114,
-0.4394640028476715,
-2.080009937286377,
-0.5619750022888184,
0.8831629753112793,
-1.9601869583129883,
... | [
-1747715.25
] | [
-33.76715850830078,
54.608943939208984,
-11.364924430847168,
20.3726749420166,
-33.66975021362305,
24.592939376831055,
-27.630870819091797,
-4.323286533355713,
-29.294940948486328,
2.650132179260254,
29.06674575805664,
-6.880788326263428,
53.58913803100586,
-84.07209014892578,
0.83284956... |
[H:48][c:22]1[c:21]([c:24]([c:23]([c:26]([c:25]1[S:9][C:15]2=[C:17]([N:29]([C:18]3=[C:14]2[N:6]=[C:13]([N:28]([C:10]3=[O:1])[H:52])[H:43])[H:53])[H:45])/[C:16](=[C:19](\[H:46])/[P:40](=[O:4])([O:7][H:41])[O:8][H:42])/[H:44])[H:49])[Br:5])[H:47].[H:71][C@@:39]([C:12](=[O:3])[N:30]([H:54])[C:35]([H:62])([H:63])[H:64])([C... | [
-10.663106918334961,
-5.108674049377441,
-1.3700209856033325,
6.875800132751465,
3.8792989253997803,
-0.856548011302948,
5.837950229644775,
0.5465760231018066,
2.6210930347442627,
-1.0093979835510254,
1.0958889722824097,
-2.5739219188690186,
-0.037046998739242554,
-6.689620018005371,
-1.... | [
-3199072
] | [
-9.450675010681152,
-6.108892440795898,
-6.588708877563477,
-2.8974528312683105,
-0.38765081763267517,
9.378310203552246,
-1.103776454925537,
-1.912258505821228,
-7.565695762634277,
1.231449007987976,
2.5442442893981934,
-31.907886505126953,
-10.337120056152344,
5.940682411193848,
0.4553... |
[H:41][c:18]1[c:19]([c:26]([c:20]([c:25]([c:24]1[O:11][c:23]2[c:16]([c:21]([c:15]([c:22]([c:17]2[H:40])[Br:10])[H:38])[F:7])[H:39])[N+:29](=[O:3])[O-:6])[H:43])[S:37](=[O:4])(=[O:5])[C:35]([H:59])([F:8])[F:9])[H:42].[H:60][C@@:36]([C:14](=[O:2])[N:27]([H:44])[C:32]([H:52])([H:53])[H:54])([C:34]([H:57])([H:58])[C:33]([H... | [
3.342210054397583,
3.3690431118011475,
4.348351955413818,
2.8799519538879395,
2.8503429889678955,
0.5052509903907776,
-0.2995249927043915,
-1.8125200271606445,
-5.822872161865234,
3.7237539291381836,
-4.387129783630371,
-1.4840960502624512,
2.3968069553375244,
-4.175367832183838,
0.54727... | [
-3247257.75
] | [
-6.340278148651123,
-1.4947937726974487,
-9.38718032836914,
-9.095396041870117,
-8.24677562713623,
7.538434982299805,
17.84303855895996,
-22.381067276000977,
20.677583694458008,
-24.72487449645996,
58.361385345458984,
11.606104850769043,
3.025758743286133,
53.520652770996094,
-35.0822181... |
[H:41][c:18]1[c:19]([c:26]([c:20]([c:25]([c:24]1[O:11][c:23]2[c:16]([c:21]([c:15]([c:22]([c:17]2[H:40])[Br:10])[H:38])[F:7])[H:39])[N+:29](=[O:3])[O-:6])[H:43])[S:37](=[O:4])(=[O:5])[C:35]([H:59])([F:8])[F:9])[H:42].[H:60][C@@:36]([C:14](=[O:2])[N:27]([H:44])[C:32]([H:52])([H:53])[H:54])([C:34]([H:57])([H:58])[C:33]([H... | [
0.2504790127277374,
3.9262189865112305,
-5.1383891105651855,
-1.813609004020691,
1.6420799493789673,
-3.075413942337036,
-0.2945779860019684,
-0.7862560153007507,
-0.21834899485111237,
3.7575790882110596,
-3.2725319862365723,
4.163772106170654,
2.4264791011810303,
-3.0862278938293457,
6.... | [
-3247259.5
] | [
-2.820559501647949,
-7.6917524337768555,
7.090757846832275,
16.090097427368164,
3.9900708198547363,
4.779878616333008,
17.375471115112305,
-19.791776657104492,
21.042261123657227,
-25.164337158203125,
58.34849548339844,
11.502431869506836,
2.6886868476867676,
54.21915054321289,
-35.66143... |
[H:41][c:18]1[c:19]([c:26]([c:20]([c:25]([c:24]1[O:11][c:23]2[c:16]([c:21]([c:15]([c:22]([c:17]2[H:40])[Br:10])[H:38])[F:7])[H:39])[N+:29](=[O:3])[O-:6])[H:43])[S:37](=[O:4])(=[O:5])[C:35]([H:59])([F:8])[F:9])[H:42].[H:60][C@@:36]([C:14](=[O:2])[N:27]([H:44])[C:32]([H:52])([H:53])[H:54])([C:34]([H:57])([H:58])[C:33]([H... | [
-3.199589967727661,
0.6766679883003235,
5.746356964111328,
-6.3603129386901855,
1.629122018814087,
2.9980289936065674,
5.133909225463867,
0.26945799589157104,
-4.759182929992676,
9.153027534484863,
-2.2827870845794678,
-0.39612099528312683,
7.812861919403076,
-2.0941669940948486,
1.62801... | [
-3247257
] | [
3.756009817123413,
3.140439510345459,
2.6814568042755127,
7.480896472930908,
3.151939630508423,
-3.9826107025146484,
17.624889373779297,
-21.817014694213867,
20.66874885559082,
-25.496320724487305,
58.51826477050781,
11.50904655456543,
2.8051936626434326,
54.06450271606445,
-35.657321929... |
[H:32][C:15]1=[C:16]([C@@:24]([C:10](=[O:2])[N:8]=[C:14]1[C:23]([H:43])([H:44])[H:45])([H:46])[C:11](=[O:3])[N:19]([H:37])[C:26]([H:50])([H:51])[C:27]([H:52])([H:53])[N:21]([H:39])[S:31](=[O:6])(=[O:7])[C:29]([H:56])([H:57])[H:58])[H:33].[H:59][C@@:30]([C:13](=[O:5])[N:18]([H:36])[C:25]([H:47])([H:48])[H:49])([C:28]([H... | [
2.552510976791382,
-1.8390430212020874,
-1.3737759590148926,
-2.704387903213501,
-0.8609849810600281,
-3.5884509086608887,
-0.08315999805927277,
0.41780200600624084,
-0.7436580061912537,
1.1306860446929932,
-2.342078924179077,
2.068938970565796,
5.1804938316345215,
-0.08893000334501266,
... | [
-1203571
] | [
-4.0530829429626465,
3.4624433517456055,
-5.764796733856201,
17.6713809967041,
-0.7488151788711548,
10.704294204711914,
4.609389305114746,
-14.48874568939209,
0.38799116015434265,
10.270797729492188,
-10.072678565979004,
-23.64308738708496,
-8.815471649169922,
0.060009658336639404,
-21.7... |
[H:36][c:16]1[c:17]([c:24]([c:21]([c:26]([c:20]1[H:40])[P:30](=[O:3])([O:10][H:33])[O:11][H:34])[H:41])/[N:7]=[N:8]/[C@:29]2([C:15](=[N:6][N:28]([C:14]2=[O:2])[c:25]3[c:18]([c:22]([c:27]([c:23]([c:19]3[H:39])[H:43])[S:31](=[O:4])(=[O:5])[O:12][H:35])[H:42])[H:38])[C:13](=[O:1])[O:9][H:32])[H:44])[H:37].[H:46][O:45][H:4... | [
1.2182869911193848,
-2.2062270641326904,
2.7707529067993164,
-1.7941999435424805,
-2.333256959915161,
-1.547194004058838,
5.112717151641846,
-0.3693009912967682,
1.9337400197982788,
-8.073689460754395,
1.696593999862671,
-2.2074530124664307,
-7.260025978088379,
3.1308109760284424,
-0.561... | [
-2373205.25
] | [
9.458884239196777,
-17.081727981567383,
-2.1126387119293213,
-20.50922966003418,
17.97868537902832,
1.1053773164749146,
-7.347316265106201,
31.606754302978516,
-12.1024751663208,
-1.6997202634811401,
-45.11544418334961,
-71.79911041259766,
3.9234371185302734,
-40.35358810424805,
11.39309... |
[H:19][C@:11]12[C:5](=[S:1])[O:4][C@@:10]3([C@:12]1([C:6](=[S:2])[O:3][C@:9]2([C:7]([C:8]3([H:15])[H:16])([H:13])[H:14])[H:17])[H:20])[H:18].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O... | [
1.0742770433425903,
-2.7757160663604736,
1.9284919500350952,
-0.7214949727058411,
3.276293992996216,
0.508965015411377,
-1.8892979621887207,
0.8536069989204407,
0.17695100605487823,
1.7332630157470703,
-1.1252119541168213,
-0.13409100472927094,
0.9324430227279663,
-1.4498679637908936,
0.... | [
-1747711.75
] | [
14.38010311126709,
15.510245323181152,
-25.957275390625,
1.2276604175567627,
-62.03652572631836,
-10.917295455932617,
38.774112701416016,
28.173065185546875,
17.791545867919922,
-47.36284255981445,
-28.266931533813477,
52.396602630615234,
-6.431070327758789,
-54.00173568725586,
23.046621... |
[H:48][c:22]1[c:21]([c:24]([c:23]([c:26]([c:25]1[S:9][C:15]2=[C:17]([N:29]([C:18]3=[C:14]2[N:6]=[C:13]([N:28]([C:10]3=[O:1])[H:52])[H:43])[H:53])[H:45])/[C:16](=[C:19](\[H:46])/[P:40](=[O:4])([O:7][H:41])[O:8][H:42])/[H:44])[H:49])[Br:5])[H:47].[H:71][C@@:39]([C:12](=[O:3])[N:30]([H:54])[C:35]([H:62])([H:63])[H:64])([C... | [
-4.114944934844971,
0.017199000343680382,
-11.00724983215332,
0.5621389746665955,
1.1701910495758057,
7.686583995819092,
4.364185810089111,
0.23785699903964996,
4.706418991088867,
-1.4820029735565186,
-0.49627000093460083,
-0.010967999696731567,
4.347422122955322,
0.6124749779701233,
-5.... | [
-3199088.25
] | [
-5.813796043395996,
4.001737117767334,
-10.613809585571289,
4.80410623550415,
-7.905552387237549,
-2.84260630607605,
-4.38673734664917,
5.842530727386475,
-1.4455348253250122,
3.6961686611175537,
-23.703277587890625,
4.327191352844238,
-12.444722175598145,
-0.06550593674182892,
2.5871329... |
[H:36][c:16]1[c:17]([c:24]([c:21]([c:26]([c:20]1[H:40])[P:30](=[O:3])([O:10][H:33])[O:11][H:34])[H:41])/[N:7]=[N:8]/[C@:29]2([C:15](=[N:6][N:28]([C:14]2=[O:2])[c:25]3[c:18]([c:22]([c:27]([c:23]([c:19]3[H:39])[H:43])[S:31](=[O:4])(=[O:5])[O:12][H:35])[H:42])[H:38])[C:13](=[O:1])[O:9][H:32])[H:44])[H:37].[H:46][O:45][H:4... | [
1.164525032043457,
-1.4426180124282837,
3.7992210388183594,
-0.8166919946670532,
-3.0293309688568115,
-0.7972210049629211,
6.43099308013916,
-0.8524990081787109,
-0.5506410002708435,
-8.081424713134766,
0.3038730025291443,
-1.689592957496643,
-7.3820719718933105,
-1.4697309732437134,
-3.... | [
-2373183.25
] | [
-76.26969146728516,
8.053674697875977,
-29.667070388793945,
-18.131319046020508,
6.569766521453857,
29.4354248046875,
-14.32774543762207,
-38.58607864379883,
12.106623649597168,
45.841094970703125,
-15.073521614074707,
4.093317985534668,
50.142093658447266,
55.020381927490234,
43.9143180... |
[H:36][c:16]1[c:17]([c:24]([c:21]([c:26]([c:20]1[H:40])[P:30](=[O:3])([O:10][H:33])[O:11][H:34])[H:41])/[N:7]=[N:8]/[C@:29]2([C:15](=[N:6][N:28]([C:14]2=[O:2])[c:25]3[c:18]([c:22]([c:27]([c:23]([c:19]3[H:39])[H:43])[S:31](=[O:4])(=[O:5])[O:12][H:35])[H:42])[H:38])[C:13](=[O:1])[O:9][H:32])[H:44])[H:37].[H:46][O:45][H:4... | [
2.3503570556640625,
-1.0772429704666138,
2.9686460494995117,
-0.9293259978294373,
-1.6511379480361938,
-1.2344839572906494,
7.076728820800781,
1.3109580278396606,
0.1062059998512268,
-8.231829643249512,
0.8030170202255249,
0.5586569905281067,
-8.511805534362793,
-1.4732990264892578,
-0.0... | [
-2373203.5
] | [
-41.809959411621094,
5.949017524719238,
0.7233105301856995,
-22.489582061767578,
11.763686180114746,
34.14825439453125,
12.808829307556152,
5.591547966003418,
68.6141128540039,
35.653648376464844,
8.719536781311035,
-10.96129322052002,
62.0993766784668,
38.544857025146484,
-14.2117271423... |
[H:19][C@:11]12[C:5](=[S:1])[O:4][C@@:10]3([C@:12]1([C:6](=[S:2])[O:3][C@:9]2([C:7]([C:8]3([H:15])[H:16])([H:13])[H:14])[H:17])[H:20])[H:18].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O... | [
0.9320780038833618,
0.9810519814491272,
-2.6985929012298584,
-0.2471030056476593,
-2.926877021789551,
2.3399720191955566,
-1.8445520401000977,
-1.4749699831008911,
0.9117500185966492,
1.3171420097351074,
0.9776120185852051,
-0.19812700152397156,
0.5121570229530334,
0.5363919734954834,
-1... | [
-1747717.375
] | [
-30.51389503479004,
-3.1380085945129395,
27.61653709411621,
-6.8421101570129395,
3.744239330291748,
0.8057523369789124,
68.34457397460938,
7.111616611480713,
-22.38262176513672,
6.270651340484619,
-1.3320695161819458,
14.664661407470703,
43.46622848510742,
14.0313720703125,
-98.315147399... |
[H:48][C@@:26]1([C@:25]([C@@:23]([O:6][C@@:22]2([C@:24]1([H:46])[O:7][H:28])[C:13](=[O:4])[N:14]([C:10](=[O:1])[N:17]2[H:34])[H:31])([H:45])[C:21]([H:43])([H:44])[O:5][H:27])([H:47])[O:8][H:29])[O:9][H:30].[H:35][C:18]([H:36])([H:37])[C:11](=[O:2])[N:16]([H:33])[C:20]([H:41])([H:42])[C:12](=[O:3])[N:15]([H:32])[C:19]([... | [
4.283023834228516,
2.6305270195007324,
4.994325160980225,
1.0159929990768433,
-1.5071589946746826,
-3.8362679481506348,
-2.893894910812378,
-2.209984064102173,
-2.418735980987549,
0.23395200073719025,
2.282357931137085,
3.4497969150543213,
2.053318977355957,
-2.904762029647827,
1.9529329... | [
-881527.5625
] | [
6.41484260559082,
6.702062606811523,
-4.5528059005737305,
3.1528751850128174,
-1.2684134244918823,
5.261306285858154,
-3.393991708755493,
18.783369064331055,
0.4849332273006439,
23.885879516601562,
-8.252556800842285,
-22.831382751464844,
-2.6472387313842773,
6.728009223937988,
-0.006775... |
[H:36][c:16]1[c:17]([c:24]([c:21]([c:26]([c:20]1[H:40])[P:30](=[O:3])([O:10][H:33])[O:11][H:34])[H:41])/[N:7]=[N:8]/[C@:29]2([C:15](=[N:6][N:28]([C:14]2=[O:2])[c:25]3[c:18]([c:22]([c:27]([c:23]([c:19]3[H:39])[H:43])[S:31](=[O:4])(=[O:5])[O:12][H:35])[H:42])[H:38])[C:13](=[O:1])[O:9][H:32])[H:44])[H:37].[H:46][O:45][H:4... | [
1.66280996799469,
-0.7609170079231262,
4.247459888458252,
-0.2875179946422577,
-1.419579029083252,
-0.405595988035202,
6.788496017456055,
0.6689689755439758,
-0.41182398796081543,
-7.917003154754639,
-0.7298139929771423,
-0.3811669945716858,
-7.617898941040039,
-3.056288957595825,
-0.983... | [
-2373199.5
] | [
6.998116970062256,
3.5769543647766113,
18.331954956054688,
-43.39877700805664,
-45.48051452636719,
31.651731491088867,
8.624922752380371,
-7.997739315032959,
29.731538772583008,
40.88335418701172,
-5.592787265777588,
-37.484764099121094,
53.68960952758789,
60.26605987548828,
-20.21973419... |
[H:42][C@@:21]1([C:11](=[O:2])[N:17]([C@:22]([C@@:24]([C@:23]1([H:44])[O:8][H:29])([H:45])[O:9][H:30])([H:43])[C:12](=[O:3])[O:6][H:27])[H:34])[O:7][H:28].[H:48][C@@:26]([C:14](=[O:5])[N:16]([H:33])[C:20]([H:39])([H:40])[H:41])([C:25]([H:46])([H:47])[C:13](=[O:4])[N:15]([H:31])[H:32])[N:18]([H:35])[C:10](=[O:1])[C:19](... | [
-2.9373319149017334,
-5.91015100479126,
-0.0536470003426075,
-0.33144500851631165,
2.1088380813598633,
0.5136309862136841,
4.604358196258545,
4.70408296585083,
-0.7951580286026001,
-1.7686200141906738,
-2.2382800579071045,
-1.4819300174713135,
0.27046000957489014,
-2.5887949466705322,
3.... | [
-881555.4375
] | [
-7.746710300445557,
-0.7432916164398193,
-1.006193995475769,
-11.152568817138672,
6.416019916534424,
-3.229933500289917,
-30.364473342895508,
7.8010172843933105,
20.15833282470703,
-0.4863324761390686,
-21.46405792236328,
-3.014378309249878,
2.413933277130127,
-5.282659530639648,
-9.2148... |
[H:42][C@@:21]1([C:11](=[O:2])[N:17]([C@:22]([C@@:24]([C@:23]1([H:44])[O:8][H:29])([H:45])[O:9][H:30])([H:43])[C:12](=[O:3])[O:6][H:27])[H:34])[O:7][H:28].[H:48][C@@:26]([C:14](=[O:5])[N:16]([H:33])[C:20]([H:39])([H:40])[H:41])([C:25]([H:46])([H:47])[C:13](=[O:4])[N:15]([H:31])[H:32])[N:18]([H:35])[C:10](=[O:1])[C:19](... | [
-6.066330909729004,
-2.8775269985198975,
-0.10360699892044067,
3.2866709232330322,
-0.40759700536727905,
2.413019895553589,
8.113086700439453,
2.176527976989746,
0.8169389963150024,
-0.6480720043182373,
-1.7198760509490967,
-1.4019060134887695,
-3.9584240913391113,
0.5169879794120789,
0.... | [
-881557.5625
] | [
9.525472640991211,
3.524723768234253,
1.405832290649414,
-15.709725379943848,
3.6924238204956055,
-4.248547554016113,
-29.071069717407227,
8.111729621887207,
20.686946868896484,
3.912097215652466,
-21.519262313842773,
-7.583086967468262,
-3.813187837600708,
-1.216435432434082,
-9.9018192... |
[H:36][c:16]1[c:17]([c:24]([c:21]([c:26]([c:20]1[H:40])[P:30](=[O:3])([O:10][H:33])[O:11][H:34])[H:41])/[N:7]=[N:8]/[C@:29]2([C:15](=[N:6][N:28]([C:14]2=[O:2])[c:25]3[c:18]([c:22]([c:27]([c:23]([c:19]3[H:39])[H:43])[S:31](=[O:4])(=[O:5])[O:12][H:35])[H:42])[H:38])[C:13](=[O:1])[O:9][H:32])[H:44])[H:37].[H:46][O:45][H:4... | [
-0.43312498927116394,
-0.0729760006070137,
4.304449081420898,
-0.7001529932022095,
-2.2963969707489014,
-0.3547550141811371,
5.497766971588135,
1.6315059661865234,
4.107396125793457,
-6.831058979034424,
-0.30816298723220825,
-4.292932033538818,
-5.11966609954834,
-1.370408058166504,
-5.6... | [
-2373202.75
] | [
-51.98704528808594,
41.5366325378418,
-32.08843231201172,
-9.108564376831055,
14.313968658447266,
-10.989093780517578,
-1.9275130033493042,
0.08226277679204941,
-8.162644386291504,
32.066829681396484,
13.934022903442383,
1.8576740026474,
8.631851196289062,
68.92069244384766,
53.704586029... |
[H:42][C@@:21]1([C:11](=[O:2])[N:17]([C@:22]([C@@:24]([C@:23]1([H:44])[O:8][H:29])([H:45])[O:9][H:30])([H:43])[C:12](=[O:3])[O:6][H:27])[H:34])[O:7][H:28].[H:48][C@@:26]([C:14](=[O:5])[N:16]([H:33])[C:20]([H:39])([H:40])[H:41])([C:25]([H:46])([H:47])[C:13](=[O:4])[N:15]([H:31])[H:32])[N:18]([H:35])[C:10](=[O:1])[C:19](... | [
0.3360140025615692,
5.774965763092041,
-3.1720058917999268,
0.611856997013092,
-2.167543888092041,
-0.3774060010910034,
0.7627580165863037,
-5.20168399810791,
3.2693660259246826,
-1.3761099576950073,
2.21506404876709,
-1.8282740116119385,
3.086435079574585,
2.590445041656494,
0.447546988... | [
-881555.5625
] | [
-0.2802771031856537,
0.5186876058578491,
-8.095748901367188,
-0.6191539168357849,
-9.19489860534668,
-10.281999588012695,
-30.748456954956055,
6.994495391845703,
11.373690605163574,
-2.654890775680542,
20.168415069580078,
0.08935043215751648,
-9.392049789428711,
6.2913947105407715,
1.975... |
[H:41][c:17]1[c:18]([c:22]([c:28]([c:23]([c:19]1[H:43])[H:47])[C:34]([H:56])([H:57])[C@@:35]([H:58])([C:10](=[O:2])[N:30]([H:48])[C:33]([H:53])([H:54])[H:55])[N:31]([H:49])[C:9](=[O:1])[C:32]([H:50])([H:51])[H:52])[H:46])[H:42].[H:45][c:21]1[c:27]([c:26]([c:20]([c:25]([c:24]1[Cl:3])[O:7][H:36])[H:44])[O:8][H:37])[C:12]... | [
3.322118043899536,
-1.7631460428237915,
-3.270495891571045,
0.8251109719276428,
1.8948830366134644,
-4.036696910858154,
-4.692829132080078,
-2.5879130363464355,
5.967084884643555,
0.4575499892234802,
3.260875940322876,
4.715379238128662,
0.619176983833313,
-1.8139259815216064,
1.48717296... | [
-2847230.25
] | [
2.935190439224243,
7.547180652618408,
4.405634880065918,
-0.30553391575813293,
-6.550663948059082,
7.086886405944824,
-1.8102127313613892,
2.9853198528289795,
-7.458621025085449,
1.319556713104248,
-13.882950782775879,
-9.61690616607666,
-3.9928267002105713,
-9.243824005126953,
-6.066156... |
[H:48][C@@:26]1([C@:25]([C@@:23]([O:6][C@@:22]2([C@:24]1([H:46])[O:7][H:28])[C:13](=[O:4])[N:14]([C:10](=[O:1])[N:17]2[H:34])[H:31])([H:45])[C:21]([H:43])([H:44])[O:5][H:27])([H:47])[O:8][H:29])[O:9][H:30].[H:35][C:18]([H:36])([H:37])[C:11](=[O:2])[N:16]([H:33])[C:20]([H:41])([H:42])[C:12](=[O:3])[N:15]([H:32])[C:19]([... | [
4.052125930786133,
1.5491060018539429,
1.704126000404358,
-4.077030181884766,
2.06984806060791,
2.634427070617676,
-2.052872896194458,
-2.407599925994873,
1.2851229906082153,
0.02157999947667122,
1.284566044807434,
0.11057999730110168,
1.719046950340271,
-4.027525901794434,
-1.2167550325... | [
-881534.6875
] | [
6.674753189086914,
7.628779411315918,
-4.392313003540039,
-1.1072556972503662,
-7.038262844085693,
-0.49875396490097046,
-6.573239803314209,
0.054501522332429886,
-5.401866436004639,
23.01167869567871,
-10.089130401611328,
-23.390804290771484,
-1.1947206258773804,
5.572879791259766,
-0.7... |
[H:42][C@@:21]1([C:11](=[O:2])[N:17]([C@:22]([C@@:24]([C@:23]1([H:44])[O:8][H:29])([H:45])[O:9][H:30])([H:43])[C:12](=[O:3])[O:6][H:27])[H:34])[O:7][H:28].[H:48][C@@:26]([C:14](=[O:5])[N:16]([H:33])[C:20]([H:39])([H:40])[H:41])([C:25]([H:46])([H:47])[C:13](=[O:4])[N:15]([H:31])[H:32])[N:18]([H:35])[C:10](=[O:1])[C:19](... | [
2.409853935241699,
5.5852460861206055,
-2.6599819660186768,
-5.10218620300293,
-4.398563861846924,
3.98158597946167,
-0.2534849941730499,
-1.8526500463485718,
2.2672760486602783,
2.590251922607422,
-0.3367669880390167,
-0.2029689997434616,
4.0422210693359375,
1.023121953010559,
-2.856703... | [
-881550.3125
] | [
-1.02924644947052,
7.765600681304932,
2.5738282203674316,
-13.83387565612793,
4.107488632202148,
-8.622392654418945,
-26.33934211730957,
2.7062807083129883,
25.57658576965332,
22.927845001220703,
0.2453380674123764,
-2.7348968982696533,
-0.42028698325157166,
7.5262980461120605,
16.398563... |
[H:42][C@@:21]1([C:11](=[O:2])[N:17]([C@:22]([C@@:24]([C@:23]1([H:44])[O:8][H:29])([H:45])[O:9][H:30])([H:43])[C:12](=[O:3])[O:6][H:27])[H:34])[O:7][H:28].[H:48][C@@:26]([C:14](=[O:5])[N:16]([H:33])[C:20]([H:39])([H:40])[H:41])([C:25]([H:46])([H:47])[C:13](=[O:4])[N:15]([H:31])[H:32])[N:18]([H:35])[C:10](=[O:1])[C:19](... | [
-3.7278850078582764,
-3.5900731086730957,
2.4137210845947266,
4.227392196655273,
4.517806053161621,
-4.943582057952881,
4.084428787231445,
1.7013529539108276,
-1.2736250162124634,
-0.26221001148223877,
0.5070059895515442,
2.5092670917510986,
-3.048583984375,
-0.6098420023918152,
3.784058... | [
-881551.0625
] | [
8.140758514404297,
8.418537139892578,
2.714134454727173,
-7.099575996398926,
-6.055039405822754,
-13.126806259155273,
-33.41102600097656,
6.536003589630127,
11.918177604675293,
-0.6916253566741943,
-1.1643671989440918,
21.467906951904297,
20.5391902923584,
-13.563152313232422,
2.59108662... |
[H:36][c:16]1[c:17]([c:24]([c:21]([c:26]([c:20]1[H:40])[P:30](=[O:3])([O:10][H:33])[O:11][H:34])[H:41])/[N:7]=[N:8]/[C@:29]2([C:15](=[N:6][N:28]([C:14]2=[O:2])[c:25]3[c:18]([c:22]([c:27]([c:23]([c:19]3[H:39])[H:43])[S:31](=[O:4])(=[O:5])[O:12][H:35])[H:42])[H:38])[C:13](=[O:1])[O:9][H:32])[H:44])[H:37].[H:46][O:45][H:4... | [
0.44673898816108704,
-3.006021022796631,
2.131500005722046,
-1.6260149478912354,
-0.22353899478912354,
-1.9241210222244263,
5.41363000869751,
-1.2049059867858887,
2.0508179664611816,
-7.751705169677734,
3.2518930435180664,
-1.9190729856491089,
-6.994515895843506,
4.857211112976074,
-0.02... | [
-2373205
] | [
21.1012020111084,
-21.0069580078125,
-16.230159759521484,
-19.38770294189453,
-25.079116821289062,
10.935876846313477,
6.413606643676758,
9.83825397491455,
-45.544891357421875,
37.362972259521484,
26.10622215270996,
11.67304515838623,
15.841331481933594,
-59.134254455566406,
-31.60160446... |
[H:36][c:16]1[c:17]([c:24]([c:21]([c:26]([c:20]1[H:40])[P:30](=[O:3])([O:10][H:33])[O:11][H:34])[H:41])[N:7]=[N:8][C@:29]2([C:15](=[N:6][N:28]([C:14]2=[O:2])[c:25]3[c:18]([c:22]([c:27]([c:23]([c:19]3[H:39])[H:43])[S:31](=[O:4])(=[O:5])[O:12][H:35])[H:42])[H:38])[C:13](=[O:1])[O:9][H:32])[H:44])[H:37].[H:46][O:45][H:47]... | [
1.0929750204086304,
-3.7215380668640137,
1.1568219661712646,
-0.5902979969978333,
0.12606500089168549,
-1.8822929859161377,
5.72381591796875,
1.672376036643982,
1.6084990501403809,
-6.524127006530762,
3.952655076980591,
-1.351904034614563,
-6.897974014282227,
3.5852560997009277,
0.982221... | [
-2373211.25
] | [
-17.641674041748047,
13.575161933898926,
16.924203872680664,
-35.88850402832031,
-12.635147094726562,
11.50322151184082,
1.989538550376892,
-1.8201510906219482,
0.24995921552181244,
-7.4327073097229,
-69.08674621582031,
40.25920104980469,
-2.5133891105651855,
-41.49380874633789,
-21.2752... |
[H:42][C@@:21]1([C:11](=[O:2])[N:17]([C@:22]([C@@:24]([C@:23]1([H:44])[O:8][H:29])([H:45])[O:9][H:30])([H:43])[C:12](=[O:3])[O:6][H:27])[H:34])[O:7][H:28].[H:48][C@@:26]([C:14](=[O:5])[N:16]([H:33])[C:20]([H:39])([H:40])[H:41])([C:25]([H:46])([H:47])[C:13](=[O:4])[N:15]([H:31])[H:32])[N:18]([H:35])[C:10](=[O:1])[C:19](... | [
-2.0488550662994385,
2.3072330951690674,
-6.951042175292969,
2.389238119125366,
0.19347000122070312,
3.3192598819732666,
2.255949020385742,
-2.794563055038452,
6.857169151306152,
-1.350437045097351,
1.5867379903793335,
-0.8214079737663269,
0.8176270127296448,
-0.8454700112342834,
-3.6335... | [
-881553.3125
] | [
-1.9887950420379639,
-3.2606592178344727,
-4.084434986114502,
-2.759793281555176,
-7.169549942016602,
-14.264854431152344,
-30.613834381103516,
6.221299648284912,
11.322751998901367,
-10.709531784057617,
23.07220458984375,
3.8567073345184326,
-8.36943244934082,
2.6429591178894043,
1.5119... |
[H:36][c:16]1[c:17]([c:24]([c:21]([c:26]([c:20]1[H:40])[P:30](=[O:3])([O:10][H:33])[O:11][H:34])[H:41])/[N:7]=[N:8]/[C@:29]2([C:15](=[N:6][N:28]([C:14]2=[O:2])[c:25]3[c:18]([c:22]([c:27]([c:23]([c:19]3[H:39])[H:43])[S:31](=[O:4])(=[O:5])[O:12][H:35])[H:42])[H:38])[C:13](=[O:1])[O:9][H:32])[H:44])[H:37].[H:46][O:45][H:4... | [
1.0251699686050415,
-1.5013400316238403,
2.9183669090270996,
-1.8768850564956665,
-1.294064998626709,
-1.456840991973877,
5.93874979019165,
-0.6312819719314575,
-0.10867699980735779,
-9.096213340759277,
0.6817700266838074,
-0.9198979735374451,
-9.34249496459961,
-0.035374000668525696,
1.... | [
-2373198.5
] | [
-17.13082504272461,
1.8475151062011719,
23.439889907836914,
-10.280567169189453,
-6.102607250213623,
102.94721984863281,
-30.21144676208496,
14.955937385559082,
-16.70724868774414,
23.653301239013672,
-34.9190673828125,
-22.160329818725586,
47.20716094970703,
-52.13551330566406,
-49.8953... |
[H:36][c:9]1[c:12]([c:16]([c:19]([c:17]([c:13]1[H:40])[H:44])[C@:29]([H:64])([N:21]([H:46])[C:25]([H:54])([H:55])[c:18]2[c:14]([c:10]([c:8]([c:11]([c:15]2[H:42])[H:38])[H:35])[H:37])[H:41])[P:32](=[O:3])([O:4][H:33])[O:5][H:34])[H:43])[H:39].[H:66][C@@:31]([C:7](=[O:2])[N:20]([H:45])[C:24]([H:51])([H:52])[H:53])([C@@:3... | [
3.7884318828582764,
-3.7534539699554443,
2.959784984588623,
-1.459341049194336,
-3.7353429794311523,
3.9590580463409424,
1.673975944519043,
5.005428791046143,
-0.546658992767334,
3.1571500301361084,
3.47177791595459,
-1.6542719602584839,
2.625709056854248,
5.834559917449951,
-2.632616996... | [
-1116190
] | [
6.950033187866211,
-0.7786824107170105,
-3.8819143772125244,
6.253501892089844,
2.2850356101989746,
-8.269404411315918,
-25.041105270385742,
-2.291849374771118,
5.77232551574707,
9.224089622497559,
-15.140049934387207,
-31.892770767211914,
7.724783420562744,
-21.6626033782959,
-29.259944... |
[H:36][c:9]1[c:12]([c:16]([c:19]([c:17]([c:13]1[H:40])[H:44])[C@:29]([H:64])([N:21]([H:46])[C:25]([H:54])([H:55])[c:18]2[c:14]([c:10]([c:8]([c:11]([c:15]2[H:42])[H:38])[H:35])[H:37])[H:41])[P:32](=[O:3])([O:4][H:33])[O:5][H:34])[H:43])[H:39].[H:66][C@@:31]([C:7](=[O:2])[N:20]([H:45])[C:24]([H:51])([H:52])[H:53])([C@@:3... | [
2.13419508934021,
2.539484977722168,
5.143403053283691,
4.126697063446045,
2.943537950515747,
1.5357249975204468,
-1.9119009971618652,
-4.953703880310059,
0.19186900556087494,
-2.879901885986328,
-2.9558990001678467,
1.1459150314331055,
-4.34092378616333,
-4.817582130432129,
0.0598220005... | [
-1116187.25
] | [
3.4417057037353516,
-3.6297199726104736,
-6.165175914764404,
-12.57109546661377,
-6.185659885406494,
3.1141984462738037,
15.712498664855957,
-1.4008709192276,
-19.882583618164062,
-23.533334732055664,
23.97771453857422,
-5.823281288146973,
-19.508769989013672,
31.08307456970215,
-3.23739... |
[H:36][c:9]1[c:12]([c:16]([c:19]([c:17]([c:13]1[H:40])[H:44])[C@:30]([H:65])([N:21]([H:46])[C:25]([H:54])([H:55])[c:18]2[c:14]([c:10]([c:8]([c:11]([c:15]2[H:42])[H:38])[H:35])[H:37])[H:41])[P:32](=[O:3])([O:4][H:33])[O:5][H:34])[H:43])[H:39].[H:66][C@@:31]([C:7](=[O:2])[N:20]([H:45])[C:24]([H:51])([H:52])[H:53])([C:29]... | [
2.293652057647705,
-4.855844020843506,
-1.4889470338821411,
-0.0006350000039674342,
-1.1798280477523804,
-2.003856897354126,
-0.11567100137472153,
-0.08325999975204468,
5.8452301025390625,
-1.1312589645385742,
1.906630039215088,
6.791746139526367,
-2.5306379795074463,
-0.001869000028818845... | [
-1116181.5
] | [
-1.8698322772979736,
-0.9164190888404846,
2.8783836364746094,
0.45652687549591064,
-9.874104499816895,
-2.686586618423462,
17.090917587280273,
0.11229369789361954,
-18.672945022583008,
-23.650671005249023,
21.376358032226562,
-6.733260154724121,
-23.770458221435547,
30.014493942260742,
-... |
[H:36][c:9]1[c:12]([c:16]([c:19]([c:17]([c:13]1[H:40])[H:44])[C@:29]([H:64])([N:21]([H:46])[C:25]([H:54])([H:55])[c:18]2[c:14]([c:10]([c:8]([c:11]([c:15]2[H:42])[H:38])[H:35])[H:37])[H:41])[P:32](=[O:3])([O:4][H:33])[O:5][H:34])[H:43])[H:39].[H:66][C@@:31]([C:7](=[O:2])[N:20]([H:45])[C:24]([H:51])([H:52])[H:53])([C@@:3... | [
5.093307018280029,
3.8605170249938965,
-1.4047579765319824,
2.0497100353240967,
3.7307040691375732,
-3.8445959091186523,
1.3685729503631592,
-3.41949200630188,
1.6426260471343994,
1.043558955192566,
-4.2128190994262695,
3.913693904876709,
0.619396984577179,
-5.706512928009033,
1.82157897... | [
-1116189.5
] | [
-7.378700256347656,
-4.532070636749268,
-3.651690721511841,
-0.43714818358421326,
-2.6970207691192627,
14.420458793640137,
-8.115426063537598,
20.163179397583008,
-15.0529146194458,
-24.565349578857422,
-26.539894104003906,
11.645567893981934,
-27.9825496673584,
-17.55501365661621,
17.94... |
[H:36][c:9]1[c:12]([c:16]([c:19]([c:17]([c:13]1[H:40])[H:44])[C@:30]([H:65])([N:21]([H:46])[C:25]([H:54])([H:55])[c:18]2[c:14]([c:10]([c:8]([c:11]([c:15]2[H:42])[H:38])[H:35])[H:37])[H:41])[P:32](=[O:3])([O:4][H:33])[O:5][H:34])[H:43])[H:39].[H:66][C@@:31]([C:7](=[O:2])[N:20]([H:45])[C:24]([H:51])([H:52])[H:53])([C:29]... | [
-0.8111680150032043,
-4.672722816467285,
-3.501288890838623,
-1.8544800281524658,
-1.4800360202789307,
-0.7228500247001648,
6.236979007720947,
2.7831809520721436,
1.0058749914169312,
6.031570911407471,
1.971789002418518,
3.2827770709991455,
5.552945137023926,
0.4653109908103943,
1.215054... | [
-1116180.5
] | [
3.63824725151062,
-1.2047337293624878,
0.8829706311225891,
-1.0436125993728638,
-10.031229019165039,
-2.133669137954712,
-11.025426864624023,
15.4165678024292,
-12.68002700805664,
-22.641084671020508,
-27.662521362304688,
13.829648971557617,
-26.14832305908203,
-16.757740020751953,
18.83... |
[H:36][c:16]1[c:17]([c:24]([c:21]([c:26]([c:20]1[H:40])[P:30](=[O:3])([O:10][H:33])[O:11][H:34])[H:41])[N:7]=[N:8][C@:29]2([C:15](=[N:6][N:28]([C:14]2=[O:2])[c:25]3[c:18]([c:22]([c:27]([c:23]([c:19]3[H:39])[H:43])[S:31](=[O:4])(=[O:5])[O:12][H:35])[H:42])[H:38])[C:13](=[O:1])[O:9][H:32])[H:44])[H:37].[H:46][O:45][H:47]... | [
-0.7478960156440735,
-1.3779100179672241,
4.3147478103637695,
-1.7455699443817139,
-2.9673008918762207,
-0.7513570189476013,
5.5919108390808105,
-1.4026429653167725,
1.290181040763855,
-8.635762214660645,
0.7361559867858887,
-2.8178179264068604,
-8.357251167297363,
-1.4193840026855469,
-... | [
-2373194
] | [
-46.83061218261719,
11.942296981811523,
-47.06127166748047,
-39.979454040527344,
13.089212417602539,
51.772865295410156,
-16.471019744873047,
27.130250930786133,
-38.893192291259766,
66.76597595214844,
-47.5621452331543,
-14.528511047363281,
55.229148864746094,
47.30020523071289,
25.1130... |
[H:32][c:14]1[c:12]([c:15]([c:13]([c:16]([c:17]1[N:19]([H:34])[N:18]([H:33])[C:9](=[O:2])[C:8](=[O:1])[O:7][H:29])[Cl:6])[H:31])[Cl:5])[H:30].[H:52][C@@:28]([C:11](=[O:4])[N:20]([H:35])[C:23]([H:40])([H:41])[H:42])([C:27]([H:50])([H:51])[C:26]([H:49])([C:24]([H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[N:21]([H:... | [
1.1986039876937866,
2.5765819549560547,
-1.4346150159835815,
-0.5172960162162781,
3.274137020111084,
-3.5713000297546387,
0.7627609968185425,
3.1155428886413574,
1.7873220443725586,
4.729660987854004,
0.9683830142021179,
0.10372299700975418,
-7.187076091766357,
-2.2688279151916504,
-4.41... | [
-1366605
] | [
-51.77216339111328,
-7.082311630249023,
-1.6042308807373047,
21.74571990966797,
-5.262716293334961,
33.06284713745117,
-16.379175186157227,
22.096342086791992,
-6.394108295440674,
-12.153181076049805,
5.038834571838379,
0.13780781626701355,
5.5428667068481445,
2.323775291442871,
4.383292... |
[H:29][c:12]1[c:10]([c:14]([c:11]([c:13]([c:15]1[C:23]([H:44])([H:45])[N:17]([H:32])[H:33])[H:30])[H:28])[O:6][C:19]([F:3])([F:4])[F:5])[H:27].[H:50][C@@:26]([C:9](=[O:2])[N:16]([H:31])[C:22]([H:41])([H:42])[H:43])([C:25]([H:48])([H:49])[C:24]([H:46])([H:47])[S:7][C:20]([H:35])([H:36])[H:37])[N:18]([H:34])[C:8](=[O:1])... | [
-0.9694139957427979,
4.45418119430542,
-1.8200769424438477,
0.6192070245742798,
1.9708540439605713,
-4.769344806671143,
-0.27897900342941284,
1.5422660112380981,
2.2955739498138428,
-1.6265159845352173,
0.7020360231399536,
0.7674760222434998,
0.5561680197715759,
0.6241160035133362,
0.460... | [
-1074228.125
] | [
1.1797982454299927,
2.5654122829437256,
4.511157512664795,
-4.845243453979492,
0.9718835353851318,
4.230762958526611,
-1.880165457725525,
-34.064979553222656,
-26.99913215637207,
31.457321166992188,
-4.331541061401367,
12.814619064331055,
-20.446754455566406,
3.82490611076355,
19.0634403... |
[H:36][c:16]1[c:17]([c:24]([c:21]([c:26]([c:20]1[H:40])[P:30](=[O:3])([O:10][H:33])[O:11][H:34])[H:41])[N:7]=[N:8][C@:29]2([C:15](=[N:6][N:28]([C:14]2=[O:2])[c:25]3[c:18]([c:22]([c:27]([c:23]([c:19]3[H:39])[H:43])[S:31](=[O:4])(=[O:5])[O:12][H:35])[H:42])[H:38])[C:13](=[O:1])[O:9][H:32])[H:44])[H:37].[H:46][O:45][H:47]... | [
-0.1746560037136078,
-0.7632169723510742,
4.196045875549316,
-1.4830960035324097,
-2.8452930450439453,
-0.5058839917182922,
6.566624164581299,
-0.6988620162010193,
3.1109321117401123,
-8.3465576171875,
0.4768199920654297,
-3.127095937728882,
-7.3276519775390625,
-1.053725004196167,
-4.69... | [
-2373180.25
] | [
-52.07810592651367,
28.166744232177734,
-52.069862365722656,
-13.390478134155273,
59.67451095581055,
33.80943298339844,
-23.115442276000977,
8.400949478149414,
-5.817159175872803,
24.94300079345703,
-2.783008098602295,
27.29736328125,
46.76089859008789,
41.470184326171875,
60.64911651611... |
[H:36][c:9]1[c:12]([c:16]([c:19]([c:17]([c:13]1[H:40])[H:44])[C@:29]([H:64])([N:21]([H:46])[C:25]([H:54])([H:55])[c:18]2[c:14]([c:10]([c:8]([c:11]([c:15]2[H:42])[H:38])[H:35])[H:37])[H:41])[P:32](=[O:3])([O:4][H:33])[O:5][H:34])[H:43])[H:39].[H:66][C@@:31]([C:7](=[O:2])[N:20]([H:45])[C:24]([H:51])([H:52])[H:53])([C@@:3... | [
-3.169814109802246,
-3.6177260875701904,
3.79013991355896,
-4.844509124755859,
-2.5718719959259033,
-1.1755859851837158,
1.8525029420852661,
2.76400089263916,
3.2484679222106934,
3.642026901245117,
4.295567035675049,
3.485018014907837,
1.575767993927002,
4.9215240478515625,
2.06826210021... | [
-1116187.25
] | [
4.520755290985107,
-2.978778839111328,
6.244416236877441,
8.951822280883789,
-0.5578362941741943,
4.057939052581787,
-9.413498878479004,
-27.694454193115234,
-7.7085957527160645,
30.501190185546875,
22.82035255432129,
-12.258465766906738,
28.272998809814453,
9.831485748291016,
-18.065315... |
[H:44][c:21]1[c:19]([c:24]([c:20]([c:22]([c:25]1[C:37]([H:67])([H:68])[C@@:38]([H:69])([C:11](=[O:3])[N:28]([H:49])[C:33]([H:57])([H:58])[H:59])[N:30]([H:50])[C:10](=[O:2])[C:31]([H:51])([H:52])[H:53])[H:45])[H:43])[O:8][H:39])[H:42].[H:41][C:15]1=[C:14]([C:12](=[N:4][N:26]1[H:46])[H:40])[C:13]2=[N:5][c:23]3[c:18]([n:7... | [
-0.2530510127544403,
4.267139911651611,
4.213453769683838,
-1.5864330530166626,
-2.950510025024414,
-4.6955342292785645,
-0.8310970067977905,
-5.966623783111572,
-1.3987720012664795,
-3.8593499660491943,
2.008713960647583,
3.8858211040496826,
0.262923002243042,
1.69582998752594,
1.820822... | [
-1107622.75
] | [
9.7909517288208,
-11.17237377166748,
-13.40598201751709,
-7.674063205718994,
1.1402535438537598,
7.60441780090332,
11.11483383178711,
6.47544002532959,
1.3223837614059448,
-1.9722622632980347,
-7.918483734130859,
-9.962071418762207,
3.032522678375244,
25.24871826171875,
21.67960929870605... |
[H:46][c:19]1[c:20]([c:24]([c:29]([c:28]([c:23]1[H:50])[O:7][C:38]([H:66])([H:67])[P:40](=[O:4])([O:8][H:42])[O:9][H:43])[S:10][C:16]2=[C:17]([N:32]([C:18]3=[C:15]2[N:5]=[C:14]([N:31]([C:11]3=[O:1])[H:54])[H:44])[H:55])[H:45])[H:51])[H:47].[H:52][c:25]1[c:21]([c:27]([c:22]([c:26]([c:30]1[C:37]([H:64])([H:65])[C@@:39]([... | [
0.6606850028038025,
-9.309226989746094,
2.887974977493286,
-2.456171989440918,
4.833930015563965,
-1.278756022453308,
-3.636262893676758,
6.093145847320557,
2.8780879974365234,
4.015408039093018,
-2.143570899963379,
-5.035040855407715,
-0.4746299982070923,
-6.059238910675049,
0.851900994... | [
-1622012.5
] | [
4.646859169006348,
-13.88854694366455,
7.725772380828857,
5.241990566253662,
3.1899285316467285,
5.199654579162598,
-1.361891746520996,
-11.944178581237793,
-2.4171063899993896,
12.033235549926758,
-11.36256217956543,
13.705597877502441,
-22.58377456665039,
-7.483627796173096,
14.9381341... |
[H:46][c:19]1[c:20]([c:24]([c:29]([c:28]([c:23]1[H:50])[O:7][C:38]([H:66])([H:67])[P:40](=[O:4])([O:8][H:42])[O:9][H:43])[S:10][C:16]2=[C:17]([N:32]([C:18]3=[C:15]2[N:5]=[C:14]([N:31]([C:11]3=[O:1])[H:54])[H:44])[H:55])[H:45])[H:51])[H:47].[H:52][c:25]1[c:21]([c:27]([c:22]([c:26]([c:30]1[C:37]([H:64])([H:65])[C@@:39]([... | [
-2.982058048248291,
-9.300637245178223,
-0.8352710008621216,
2.4240379333496094,
4.855820178985596,
-1.5334919691085815,
-0.6098330020904541,
6.053125858306885,
-4.572443962097168,
3.4718220233917236,
-1.412382960319519,
3.837101936340332,
-0.6212829947471619,
-6.074499130249023,
-0.7449... | [
-1622012.5
] | [
-8.854443550109863,
-13.945838928222656,
-0.6031655073165894,
-6.87077522277832,
3.0086379051208496,
1.3359174728393555,
3.4271059036254883,
-12.0496187210083,
0.3664590120315552,
-4.774250507354736,
1.137527346611023,
-20.970813751220703,
-0.6305887699127197,
-7.244825839996338,
-26.987... |
[H:46][c:19]1[c:20]([c:24]([c:29]([c:28]([c:23]1[H:50])[O:7][C:38]([H:66])([H:67])[P:40](=[O:4])([O:8][H:42])[O:9][H:43])[S:10][C:16]2=[C:17]([N:32]([C:18]3=[C:15]2[N:5]=[C:14]([N:31]([C:11]3=[O:1])[H:54])[H:44])[H:55])[H:45])[H:51])[H:47].[H:52][c:25]1[c:21]([c:27]([c:22]([c:26]([c:30]1[C:37]([H:64])([H:65])[C@@:39]([... | [
2.1003921031951904,
-9.358036041259766,
-2.251401901245117,
0.1007779985666275,
3.876605987548828,
5.003774166107178,
3.885301113128662,
6.012217044830322,
1.5058159828186035,
-6.516388893127441,
-2.171720027923584,
-0.8776029944419861,
0.9636399745941162,
-6.202669143676758,
-0.07040300... | [
-1622009.125
] | [
3.657561779022217,
-12.880270004272461,
-8.222519874572754,
-5.097366809844971,
-4.970963001251221,
7.706869125366211,
-6.356790542602539,
-7.930960655212402,
8.236968040466309,
4.266422748565674,
-11.563028335571289,
-18.01806640625,
24.330280303955078,
-9.425755500793457,
12.4002885818... |
[H:31][c:11]1[c:10]([c:13]2[c:15]([c:12]([c:14]1[C:6](=[O:1])[O:4][H:29])[H:32])[C:24]([C:23]([O:5]2)([H:46])[H:47])([H:48])[H:49])[H:30].[H:56][C@@:28]([C:8](=[O:3])[N:17]([H:35])[C:22]([H:43])([H:44])[H:45])([C:27]([H:54])([H:55])[C:26]([H:52])([H:53])[C:25]([H:50])([H:51])[N:18]([H:36])[C:9](=[N+:20]([H:38])[H:39])[... | [
2.7238810062408447,
-0.9835860133171082,
-2.80712890625,
-3.0145959854125977,
-2.3936879634857178,
2.6426150798797607,
-4.208889007568359,
2.8487629890441895,
1.306020975112915,
1.7961399555206299,
0.49536600708961487,
-1.3785200119018555,
7.040435791015625,
-0.8484609723091125,
1.891895... | [
-848743.4375
] | [
-17.09062385559082,
8.134893417358398,
0.6164917349815369,
3.435757637023926,
-3.801997184753418,
2.117910861968994,
5.799065589904785,
-7.982855796813965,
0.33168599009513855,
10.387764930725098,
-2.895021915435791,
1.520798921585083,
-8.776227951049805,
-4.409751892089844,
-15.47455024... |
[H:40][c:24]1[c:25]([c:26]([c:23]([n:8][c:22]1[H:38])[H:39])[C:14]2=[N:6][C:16](=[C:19]([S:9]2)[C:21]3=[C:20]4[C:18](=[C:17]([C:10](=[O:1])[N:28]([C:15]4=[N:7][N:27]3[H:42])[H:43])[H:36])[H:37])[H:35])[H:41].[H:54][C@@:34]([C:13](=[O:4])[N:29]([H:44])[C:32]([H:49])([H:50])[H:51])([C:33]([H:52])([H:53])[C:12](=[O:3])[O-... | [
0.33490800857543945,
4.190170764923096,
-5.140291213989258,
7.284783840179443,
0.93961501121521,
2.000072956085205,
2.483644962310791,
1.213070034980774,
0.5134459733963013,
4.7049360275268555,
-1.7865639925003052,
2.1345460414886475,
1.246016025543213,
-0.10024499893188477,
1.8123359680... | [
-1236235.875
] | [
6.337774753570557,
9.90793228149414,
-11.423110961914062,
3.0559747219085693,
-3.2252719402313232,
7.96255350112915,
17.648719787597656,
5.150660991668701,
-1.5909544229507446,
-1.070520043373108,
15.027573585510254,
2.968662738800049,
0.7125017642974854,
0.5938698649406433,
9.2412290573... |
[H:29][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:6](=[O:1])[N:17]([H:35])[N:16]([H:33])[H:34])[H:30])[H:32])[N:19]([C:25]([H:50])([H:51])[C:23]([H:44])([H:45])[H:46])[C:26]([H:52])([H:53])[C:24]([H:47])([H:48])[H:49])[H:31].[H:56][C@@:28]([C:9](=[O:4])[N:18]([H:36])[C:22]([H:41])([H:42])[H:43])([C:27]([H:54])([H:55])... | [
3.981790065765381,
0.5197049975395203,
-0.3571630120277405,
1.0315409898757935,
5.400646209716797,
1.9346979856491089,
-0.5695949792861938,
1.3194960355758667,
1.4338990449905396,
-3.057739019393921,
4.165092945098877,
1.4818719625473022,
-2.2169370651245117,
0.3264450132846832,
0.325174... | [
-848879.6875
] | [
-6.964523792266846,
-3.8436527252197266,
2.5426385402679443,
4.98403787612915,
-1.1870708465576172,
6.188712120056152,
11.282331466674805,
13.365497589111328,
-1.2363179922103882,
12.795625686645508,
-3.3277103900909424,
-2.662580966949463,
-3.661616086959839,
2.247830390930176,
-9.80540... |
[H:29][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:6](=[O:1])[N:17]([H:35])[N:16]([H:33])[H:34])[H:30])[H:32])[N:19]([C:25]([H:50])([H:51])[C:23]([H:44])([H:45])[H:46])[C:26]([H:52])([H:53])[C:24]([H:47])([H:48])[H:49])[H:31].[H:56][C@@:28]([C:9](=[O:4])[N:18]([H:36])[C:22]([H:41])([H:42])[H:43])([C:27]([H:54])([H:55])... | [
-1.1062660217285156,
2.5802929401397705,
2.0774788856506348,
7.304851055145264,
3.1223719120025635,
-5.099230766296387,
2.0537970066070557,
3.0569040775299072,
-1.0033249855041504,
3.1994400024414062,
0.35870999097824097,
-4.534956932067871,
3.229789972305298,
1.213587999343872,
-0.77028... | [
-848882.4375
] | [
-6.242375373840332,
2.129969358444214,
2.2860233783721924,
4.896792411804199,
5.892575740814209,
-10.420112609863281,
4.854273319244385,
9.874316215515137,
-16.434776306152344,
3.763028860092163,
12.07410717010498,
1.6243317127227783,
18.58883285522461,
-24.24236297607422,
-5.72220325469... |
[H:33][c:12]1[c:15]([c:16]([c:14]([c:13]([n:3]1)[C:23]([H:44])([H:45])[H:46])[O:4][H:29])[C:25]([H:49])([H:50])[O:6][C:21]([H:38])([H:39])[H:40])[C:24]([H:47])([H:48])[O:5][H:30].[H:31][C:9]1=[C:10]([N:20]([C:11](=[N+:17]1[H:34])[H:32])[H:37])[C:27]([H:54])([H:55])[C@@:28]([H:56])([C:8](=[O:2])[N:18]([H:35])[C:26]([H:5... | [
-2.2787790298461914,
0.6104130148887634,
-4.965561866760254,
1.9863229990005493,
-0.5015550255775452,
-2.3944039344787598,
-0.6798499822616577,
3.014137029647827,
3.014868974685669,
1.3891969919204712,
0.3058820068836212,
1.6674449443817139,
-3.1932320594787598,
1.0651299953460693,
5.632... | [
-848693.25
] | [
-2.898757219314575,
4.479032039642334,
0.3580740690231323,
-1.3000819683074951,
0.3519054353237152,
7.704716682434082,
1.1970508098602295,
-14.915592193603516,
0.11419456452131271,
5.509503364562988,
2.040221691131592,
-0.2544155418872833,
-0.4628271460533142,
-1.654117226600647,
-4.9043... |
[H:31][c:15]1[c:14]([c:12]([n:6][c:11]([c:13]1[H:29])[N:16]([H:32])[C:7](=[O:1])[N:18]([H:34])[C:25]([H:50])([H:51])[C:26]([H:52])([H:53])[C:23]([H:45])([H:46])[H:47])[C:21]([H:39])([H:40])[H:41])[H:30].[H:56][C@@:28]([C:10](=[O:4])[N:17]([H:33])[C:22]([H:42])([H:43])[H:44])([C:27]([H:54])([H:55])[C:24]([H:48])([H:49])... | [
1.8927940130233765,
-2.3667259216308594,
1.2896740436553955,
3.374336004257202,
5.16320276260376,
-2.83412504196167,
0.4848969876766205,
0.8202059864997864,
0.6269199848175049,
-1.4987130165100098,
4.8023810386657715,
-0.3878679871559143,
2.4631669521331787,
0.5681319832801819,
-0.338198... | [
-848928.5
] | [
10.649297714233398,
7.333865642547607,
-4.431665897369385,
12.193512916564941,
-0.30963921546936035,
-7.672647476196289,
-23.931415557861328,
4.386098384857178,
17.117490768432617,
11.466500282287598,
-3.392810583114624,
-6.7167181968688965,
1.8427836894989014,
12.985503196716309,
4.3629... |
[H:33][c:12]1[c:15]([c:16]([c:14]([c:13]([n:3]1)[C:23]([H:44])([H:45])[H:46])[O:4][H:29])[C:25]([H:49])([H:50])[O:6][C:21]([H:38])([H:39])[H:40])[C:24]([H:47])([H:48])[O:5][H:30].[H:31][C:9]1=[C:10]([N:20]([C:11](=[N+:17]1[H:34])[H:32])[H:37])[C:27]([H:54])([H:55])[C@@:28]([H:56])([C:8](=[O:2])[N:18]([H:35])[C:26]([H:5... | [
-0.18908999860286713,
-2.6592869758605957,
4.640997886657715,
0.009734000079333782,
1.9314169883728027,
2.4439311027526855,
2.7909278869628906,
-1.8714640140533447,
-2.890420913696289,
1.4426870346069336,
1.1719310283660889,
-1.354241967201233,
-0.08067700266838074,
-2.795072078704834,
-... | [
-848694.3125
] | [
3.372346878051758,
-3.713217258453369,
0.6359012722969055,
1.1154046058654785,
1.3990743160247803,
-7.64246129989624,
-15.045544624328613,
10.20079517364502,
1.0972294807434082,
1.7527869939804077,
3.974550724029541,
-1.4083889722824097,
-1.9825754165649414,
1.057391881942749,
4.18457269... |
[H:29][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:6](=[O:1])[N:17]([H:35])[N:16]([H:33])[H:34])[H:30])[H:32])[N:19]([C:25]([H:50])([H:51])[C:23]([H:44])([H:45])[H:46])[C:26]([H:52])([H:53])[C:24]([H:47])([H:48])[H:49])[H:31].[H:56][C@@:28]([C:9](=[O:4])[N:18]([H:36])[C:22]([H:41])([H:42])[H:43])([C:27]([H:54])([H:55])... | [
0.7193340063095093,
6.4653801918029785,
-0.058779001235961914,
1.9241050481796265,
-6.583714962005615,
2.197571039199829,
2.0314550399780273,
-1.7582260370254517,
-1.7418309450149536,
4.188199043273926,
-2.2429111003875732,
1.4553849697113037,
0.2062239944934845,
-0.9590499997138977,
-0.... | [
-848885.625
] | [
-4.666630268096924,
-0.5083531737327576,
1.0015243291854858,
-1.5374798774719238,
-8.133646965026855,
11.387167930603027,
16.07915496826172,
-13.323851585388184,
3.9686121940612793,
-11.637386322021484,
-3.8471946716308594,
2.2088940143585205,
-9.48069953918457,
2.0275323390960693,
15.58... |
[H:33][C:12]1=[C:15]([C:14](=[C:10]([H:30])[H:31])[C:7](=[O:2])[C:11](=[C:13]([C:6]1=[O:1])[O:5][H:29])[H:32])[C:23]([H:44])([H:45])[H:46].[H:56][C@@:28]([C:9](=[O:4])[N:18]([H:36])[C:24]([H:47])([H:48])[H:49])([C:27]([H:54])([H:55])[C:26]([H:52])([H:53])[C:25]([H:50])([H:51])[N:19]([H:37])[C:16](=[N+:21]([H:39])[H:40]... | [
1.9541219472885132,
-0.6528149843215942,
1.165382981300354,
3.5001869201660156,
-4.328951835632324,
5.06315279006958,
-2.775083065032959,
2.703871011734009,
-4.0413618087768555,
-3.407327890396118,
-2.096165895462036,
-3.33829402923584,
2.912338972091675,
-3.160727024078369,
0.7405570149... | [
-848695.8125
] | [
4.9324235916137695,
-6.671638011932373,
-16.57280158996582,
-7.881967544555664,
9.044222831726074,
4.555798530578613,
5.5701904296875,
-6.149320602416992,
0.9876241087913513,
-0.9055795073509216,
6.948855400085449,
0.5669386386871338,
-10.033490180969238,
23.630329132080078,
15.995236396... |
[H:30][c:12]1[c:10]([n:5][c:11]([c:13]([c:14]1[C:21]([H:42])([H:43])[N:16]([H:33])[H:34])[H:31])[N:17]2[C:25]([C:22]([O:6][C:23]([C:26]2([H:52])[H:53])([H:46])[H:47])([H:44])[H:45])([H:50])[H:51])[H:29].[H:56][C@@:28]([C:9](=[O:3])[N:15]([H:32])[C:20]([H:39])([H:40])[H:41])([C:27]([H:54])([H:55])[C:24]([H:48])([H:49])[... | [
3.2550079822540283,
-4.1480841636657715,
-2.5014779567718506,
3.065500020980835,
-1.5507220029830933,
1.6167559623718262,
5.583263874053955,
-0.9872480034828186,
-3.343449115753174,
1.2271239757537842,
-0.32049599289894104,
1.6864609718322754,
-3.621738910675049,
0.8892580270767212,
-0.6... | [
-848897.5625
] | [
0.9056008458137512,
0.9420067667961121,
-11.067885398864746,
12.436484336853027,
-3.0455620288848877,
-7.096756935119629,
-1.9905357360839844,
-3.5848639011383057,
11.10044002532959,
-1.0801738500595093,
9.796259880065918,
-6.13535737991333,
-4.096765995025635,
-6.281079292297363,
-3.070... |
[H:35][c:12]1[c:11]([c:14]([c:15]([c:13]([c:16]1[C@@:25]([H:51])([C:26]([H:52])([H:53])[N:19]([H:39])[C:24]([H:48])([H:49])[H:50])[O:5][H:31])[H:36])[O:4][H:30])[O:3][H:29])[H:34].[H:32][C:8]1=[C:9]([N:21]([C:10](=[N+:17]1[H:37])[H:33])[H:41])[C:27]([H:54])([H:55])[C@@:28]([H:56])([C:7](=[O:2])[N:18]([H:38])[C:23]([H:4... | [
5.694075107574463,
-2.592406988143921,
2.106215000152588,
5.681984901428223,
0.3804610073566437,
4.78119421005249,
-1.6927800178527832,
1.0809019804000854,
-0.11329499632120132,
-1.511652946472168,
-0.25107601284980774,
-2.6289379596710205,
-6.153614044189453,
0.24686799943447113,
-4.561... | [
-848691.75
] | [
-3.294788360595703,
11.40877628326416,
5.470625400543213,
-18.90262794494629,
-2.399123430252075,
-8.799360275268555,
20.15340232849121,
-2.0288259983062744,
5.7855000495910645,
5.364226341247559,
0.6861990690231323,
3.546900987625122,
-2.0064697265625,
-6.564845085144043,
-2.00183320045... |
[H:29][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:6](=[O:1])[N:17]([H:35])[N:16]([H:33])[H:34])[H:30])[H:32])[N:19]([C:25]([H:50])([H:51])[C:23]([H:44])([H:45])[H:46])[C:26]([H:52])([H:53])[C:24]([H:47])([H:48])[H:49])[H:31].[H:56][C@@:28]([C:9](=[O:4])[N:18]([H:36])[C:22]([H:41])([H:42])[H:43])([C:27]([H:54])([H:55])... | [
5.599637031555176,
6.399726867675781,
-1.0723639726638794,
-5.742146968841553,
-5.394587993621826,
1.427474021911621,
-3.5924060344696045,
-2.165170907974243,
-1.4080380201339722,
-2.0340590476989746,
-6.136001110076904,
1.5972900390625,
-1.475862979888916,
-1.5370370149612427,
-1.316295... | [
-848887.9375
] | [
-4.990879058837891,
-2.3391659259796143,
1.183937907218933,
5.521809101104736,
-9.140710830688477,
3.1047141551971436,
-10.832803726196289,
-10.574300765991211,
8.49069881439209,
-1.770937204360962,
3.1724233627319336,
-10.914102554321289,
13.112507820129395,
-6.977138519287109,
10.69686... |
[H:29][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:6](=[O:1])[N:17]([H:35])[N:16]([H:33])[H:34])[H:30])[H:32])[N:19]([C:25]([H:50])([H:51])[C:23]([H:44])([H:45])[H:46])[C:26]([H:52])([H:53])[C:24]([H:47])([H:48])[H:49])[H:31].[H:56][C@@:28]([C:9](=[O:4])[N:18]([H:36])[C:22]([H:41])([H:42])[H:43])([C:27]([H:54])([H:55])... | [
-1.3210099935531616,
4.14725923538208,
-0.8119720220565796,
5.897777080535889,
-4.450468063354492,
0.0158929992467165,
2.907646894454956,
1.0874229669570923,
-0.7990760207176208,
6.873744964599609,
-0.48212501406669617,
0.21926699578762054,
1.647042989730835,
0.5872970223426819,
0.947504... | [
-848898.125
] | [
-13.540892601013184,
11.237227439880371,
-5.662893295288086,
2.459524393081665,
-10.357006072998047,
-3.482374668121338,
11.968531608581543,
-1.961604118347168,
-13.473884582519531,
0.40304040908813477,
-8.824098587036133,
1.3346320390701294,
1.4838736057281494,
-13.262918472290039,
6.75... |
[H:31][c:15]1[c:14]([c:12]([n:6][c:11]([c:13]1[H:29])[N:16]([H:32])[C:7](=[O:1])[N:18]([H:34])[C:25]([H:50])([H:51])[C:26]([H:52])([H:53])[C:23]([H:45])([H:46])[H:47])[C:21]([H:39])([H:40])[H:41])[H:30].[H:56][C@@:28]([C:10](=[O:4])[N:17]([H:33])[C:22]([H:42])([H:43])[H:44])([C:27]([H:54])([H:55])[C:24]([H:48])([H:49])... | [
-2.1043009757995605,
1.9049479961395264,
0.4292159974575043,
5.09215784072876,
-3.4584639072418213,
1.1932859420776367,
0.5173270106315613,
-0.1998489946126938,
-0.7217069864273071,
1.6573129892349243,
-4.720949172973633,
0.27487799525260925,
2.192647933959961,
1.1568620204925537,
-0.206... | [
-848916
] | [
7.264613628387451,
-16.62550926208496,
-11.189591407775879,
-6.872086524963379,
-6.72715425491333,
-3.1232082843780518,
-0.8392150402069092,
-10.425650596618652,
-9.298384666442871,
4.53582239151001,
13.686259269714355,
-5.178417682647705,
16.402334213256836,
12.641743659973145,
4.983397... |
[H:29][C:11]1=[N:6][N:15]([C:13](=[C:12]1[C:7](=[O:1])[N:16]([H:31])[C:22]([H:45])([H:46])[C:26]2([C:24]([C:23]([C:25]2([H:51])[H:52])([H:47])[H:48])([H:49])[H:50])[H:53])[C:19]([H:36])([H:37])[H:38])[C:21]([H:42])([H:43])[H:44].[H:56][C@@:28]([C:10](=[O:4])[N:14]([H:30])[C:20]([H:39])([H:40])[H:41])([C:27]([H:54])([H:... | [
2.811547040939331,
3.241364002227783,
2.063831090927124,
-1.8368079662322998,
-7.554154872894287,
-2.1711270809173584,
-0.6851890087127686,
-3.6723198890686035,
2.461899995803833,
-1.6900869607925415,
-2.736279010772705,
-1.4137229919433594,
1.4760099649429321,
-3.5719261169433594,
1.990... | [
-848876.3125
] | [
2.3813018798828125,
-1.765106439590454,
0.8812440633773804,
0.555561900138855,
-7.691557884216309,
-12.436405181884766,
-24.212263107299805,
-2.9124879837036133,
-6.323786735534668,
10.103313446044922,
-6.005402088165283,
-3.539307117462158,
2.157238483428955,
-4.249766826629639,
-15.425... |
[H:31][c:11]1[c:10]([c:13]2[c:15]([c:12]([c:14]1[C:6](=[O:1])[O:4][H:29])[H:32])[C:24]([C:23]([O:5]2)([H:46])[H:47])([H:48])[H:49])[H:30].[H:56][C@@:28]([C:8](=[O:3])[N:17]([H:35])[C:22]([H:43])([H:44])[H:45])([C:27]([H:54])([H:55])[C:26]([H:52])([H:53])[C:25]([H:50])([H:51])[N:18]([H:36])[C:9](=[N+:20]([H:38])[H:39])[... | [
0.9771389961242676,
-4.477766990661621,
-1.3472379446029663,
-4.408524990081787,
3.418708086013794,
0.9610769748687744,
-2.5037848949432373,
3.521178960800171,
-3.6853110790252686,
-0.37368398904800415,
-4.911482810974121,
0.40935999155044556,
5.257547855377197,
-4.807688236236572,
3.293... | [
-848736.4375
] | [
-20.948429107666016,
-1.9524626731872559,
-5.537695407867432,
-0.9976608753204346,
4.365543365478516,
5.423770904541016,
10.258071899414062,
-2.6872270107269287,
3.2312116622924805,
15.347413063049316,
-7.140134334564209,
-3.9348886013031006,
-6.012465000152588,
-2.376678228378296,
-13.5... |
[H:35][c:12]1[c:11]([c:14]([c:15]([c:13]([c:16]1[C@@:25]([H:51])([C:26]([H:52])([H:53])[N:19]([H:39])[C:24]([H:48])([H:49])[H:50])[O:5][H:31])[H:36])[O:4][H:30])[O:3][H:29])[H:34].[H:32][C:8]1=[C:9]([N:21]([C:10](=[N+:17]1[H:37])[H:33])[H:41])[C:27]([H:54])([H:55])[C@@:28]([H:56])([C:7](=[O:2])[N:18]([H:38])[C:23]([H:4... | [
6.110324859619141,
-2.6061620712280273,
-3.0267720222473145,
5.265244960784912,
-0.6237009763717651,
1.397886037826538,
-1.008234977722168,
2.9783968925476074,
1.9295099973678589,
-1.166795015335083,
1.6843299865722656,
-0.590461015701294,
-5.895357131958008,
2.320333957672119,
-2.045566... | [
-848698.1875
] | [
-6.346872329711914,
3.216461181640625,
10.866008758544922,
-4.210783004760742,
3.34100341796875,
-12.063905715942383,
7.692077159881592,
-3.153197765350342,
-4.998865127563477,
12.221466064453125,
-2.557661771774292,
-2.762115240097046,
-1.5754356384277344,
-6.558670520782471,
-1.0592511... |
[H:29][C:9]1=[C:12]([C@@:24]([C@:26]([C:14](=[C:10]1[H:30])[C:6](=[O:4])[O-:1])([H:52])[N+:28]([H:54])([H:55])[H:56])([H:49])[O:5][C:23]([H:47])([H:48])[C:22]([H:44])([H:45])[H:46])[H:32].[H:31][C:11]1=[C:13]([N:19]([C:15](=[N+:16]1[H:34])[H:33])[H:37])[C:25]([H:50])([H:51])[C@@:27]([H:53])([C:8](=[O:3])[N:17]([H:35])[... | [
0.5754719972610474,
-1.429368019104004,
1.3305039405822754,
-0.8087829947471619,
1.23613703250885,
1.6677130460739136,
3.5465400218963623,
3.650800943374634,
0.9618189930915833,
-0.5988730192184448,
-1.8146710395812988,
3.176058053970337,
-2.7001700401306152,
-2.532963991165161,
-2.50935... | [
-848685.25
] | [
26.384029388427734,
2.674583673477173,
-49.2191047668457,
-7.281858921051025,
-3.418717384338379,
5.170319557189941,
2.6262900829315186,
-7.281510353088379,
5.334540367126465,
-2.2219760417938232,
-1.6476414203643799,
-47.80579376220703,
12.050749778747559,
-9.375465393066406,
8.82187366... |
[H:40][c:17]1[c:18]([c:20]([c:23]([c:21]([c:19]1[H:42])[H:44])[C:35]([H:61])([H:62])[C@@:36]([H:63])([C:12](=[O:2])[N:25]([H:47])[C:29]([H:52])([H:53])[H:54])[N:27]([H:48])[C:11](=[O:1])[C:28]([H:49])([H:50])[H:51])[H:43])[H:41].[H:39][C:13]1=[N:5][c:22]2[c:16]([n:7][c:14]([n:6][c:15]2[N:24]([H:45])[H:46])[Cl:4])[N:26]... | [
-5.3277587890625,
-4.881505012512207,
2.745171070098877,
-4.0329909324646,
-1.7057299613952637,
1.4690120220184326,
3.898853063583374,
4.627498149871826,
-2.515681028366089,
1.6298420429229736,
-1.6173490285873413,
-2.9177989959716797,
-0.21787400543689728,
3.8298659324645996,
-2.1174330... | [
-1364294.5
] | [
8.482231140136719,
5.9718337059021,
-3.7710983753204346,
10.669532775878906,
-9.929872512817383,
5.639888286590576,
-7.181051254272461,
5.763421058654785,
-1.5641026496887207,
-4.927303314208984,
13.107466697692871,
1.5760533809661865,
11.360390663146973,
-2.897059202194214,
4.5804352760... |
[H:31][C@@:15]([C:6](=[O:2])[N:10]([H:21])[C:13]([H:26])([H:27])[H:28])([C:14]([H:29])([H:30])[O:4][H:16])[N:11]([H:22])[C:5](=[O:1])[C:12]([H:23])([H:24])[H:25].[H:17][N:8]([H:18])[C:7](=[S:3])[N:9]([H:19])[H:20] | [
-1.208327054977417,
0.49516400694847107,
0.4911069869995117,
0.47766000032424927,
1.2442740201950073,
-3.6162919998168945,
1.9351149797439575,
-1.4399499893188477,
2.0955910682678223,
-0.31832900643348694,
-1.4867210388183594,
-1.079030990600586,
-0.1413010060787201,
1.011391043663025,
0... | [
-702387.625
] | [
-16.841562271118164,
-7.860111713409424,
-4.507419586181641,
1.983984112739563,
-8.272047996520996,
10.170543670654297,
21.97663116455078,
15.63608169555664,
-3.8247151374816895,
1.6455022096633911,
-6.435954570770264,
-1.8601654767990112,
3.4847497940063477,
4.029594421386719,
19.235919... |
[H:40][c:17]1[c:18]([c:20]([c:23]([c:21]([c:19]1[H:42])[H:44])[C:35]([H:61])([H:62])[C@@:36]([H:63])([C:12](=[O:2])[N:25]([H:47])[C:29]([H:52])([H:53])[H:54])[N:27]([H:48])[C:11](=[O:1])[C:28]([H:49])([H:50])[H:51])[H:43])[H:41].[H:39][C:13]1=[N:5][c:22]2[c:16]([n:7][c:14]([n:6][c:15]2[N:24]([H:45])[H:46])[Cl:4])[N:26]... | [
-2.492182970046997,
0.49616000056266785,
-5.532880783081055,
-1.48273503780365,
-4.680301189422607,
-3.5863239765167236,
2.8032801151275635,
2.278434991836548,
1.7698240280151367,
0.4516749978065491,
-3.977760076522827,
1.4660719633102417,
-1.3188339471817017,
1.4960639476776123,
2.23219... | [
-1364298.25
] | [
-5.8520588874816895,
4.429339408874512,
-1.903913974761963,
5.577305316925049,
8.647314071655273,
3.8034698963165283,
-7.077808856964111,
6.228732585906982,
-2.2311980724334717,
-5.0798211097717285,
12.341955184936523,
1.8876254558563232,
13.3626070022583,
-3.900078773498535,
3.955639362... |
[H:42][C@@:23]([C:9](=[O:2])[N:15]([H:27])[C:19]([H:32])([H:33])[H:34])([C:22]([H:41])([C:20]([H:35])([H:36])[H:37])[C:21]([H:38])([H:39])[H:40])[N:16]([H:28])[C:8](=[O:1])[C:17]([H:29])([H:30])[H:31].[H:26][N:14]1[C:12](=[C:11]([C:10](=[N:7]1)[N:13]([H:24])[H:25])[Br:6])[C:18]([F:3])([F:4])[F:5] | [
0.24615100026130676,
-0.4920780062675476,
3.764525890350342,
-0.2798829972743988,
-3.0424530506134033,
0.41103801131248474,
2.5877699851989746,
4.653262138366699,
1.1180620193481445,
0.6352260112762451,
4.461703777313232,
0.07702799886465073,
2.2354869842529297,
5.712775230407715,
-0.793... | [
-2363564.5
] | [
5.868795394897461,
2.1666219234466553,
0.7708654999732971,
-12.813508033752441,
7.211763858795166,
-1.85214102268219,
-19.200870513916016,
3.8762474060058594,
-25.09754753112793,
20.12015151977539,
11.34862232208252,
5.698505878448486,
-8.59360122680664,
-9.934510231018066,
15.4748373031... |
[H:42][C@@:23]([C:9](=[O:2])[N:15]([H:27])[C:19]([H:32])([H:33])[H:34])([C:22]([H:41])([C:20]([H:35])([H:36])[H:37])[C:21]([H:38])([H:39])[H:40])[N:16]([H:28])[C:8](=[O:1])[C:17]([H:29])([H:30])[H:31].[H:26][N:14]1[C:12](=[C:11]([C:10](=[N:7]1)[N:13]([H:24])[H:25])[Br:6])[C:18]([F:3])([F:4])[F:5] | [
-0.17575199902057648,
-0.5231419801712036,
4.132104873657227,
-0.6168519854545593,
-3.2633559703826904,
0.6509569883346558,
1.328605055809021,
3.2763640880584717,
0.6598129868507385,
1.0225269794464111,
4.342844009399414,
-1.2541359663009644,
2.718240976333618,
4.894974231719971,
0.06886... | [
-2363561.75
] | [
4.68133544921875,
0.6281638145446777,
1.0835771560668945,
-11.88671875,
8.200028419494629,
-1.606728196144104,
5.156169414520264,
15.969146728515625,
-11.588347434997559,
16.425010681152344,
-3.0626721382141113,
23.30307388305664,
-23.33896827697754,
-11.113126754760742,
-5.2525787353515... |
[H:32][c:15]1[c:17]([c:20]([c:18]([c:16]([c:19]1/[N:6]=[N:5]/[C:13]2=[C:14]([N:23]([N:7]=[C:12]2[N:21]([H:36])[H:37])[H:40])[N:22]([H:38])[H:39])[H:33])[H:35])[O:8][H:31])[H:34].[H:53][C@@:30]([C:11](=[O:3])[N:24]([H:41])[C:27]([H:46])([H:47])[H:48])([C:29]([H:51])([H:52])[C:28]([H:49])([H:50])[C:10](=[O:2])[O-:4])[N:2... | [
-7.426290035247803,
2.2505879402160645,
-1.6188819408416748,
-2.995748996734619,
-1.978983998298645,
-0.5692949891090393,
-4.378686904907227,
3.2322700023651123,
0.19243499636650085,
-1.1521259546279907,
-0.7859470248222351,
-0.2888199985027313,
7.0505499839782715,
-1.5372869968414307,
-... | [
-926167.5
] | [
8.393221855163574,
2.4699490070343018,
4.713615894317627,
-7.217226028442383,
18.183189392089844,
3.962737560272217,
-1.8203171491622925,
-18.951885223388672,
-3.673259735107422,
12.60142707824707,
25.251712799072266,
1.8616204261779785,
-30.90471649169922,
12.082959175109863,
-1.7752214... |
[H:56][C@@:23]([C:8](=[O:2])[N:9]([H:28])[C:13]([H:35])([H:36])[H:37])([C:21]([H:53])([H:54])[O:4][H:25])[N:11]([H:31])[C:7](=[O:1])[C:12]([H:32])([H:33])[H:34].[H:55][C@@:22]([C:20]([H:52])([C:18]([H:48])([H:49])[C:16]([H:44])([H:45])[C:14]([H:38])([H:39])[H:40])[C:19]([H:50])([H:51])[C:17]([H:46])([H:47])[C:15]([H:41... | [
6.975811004638672,
0.07629600167274475,
-0.06565999984741211,
2.751952886581421,
-2.4308180809020996,
1.1822919845581055,
-5.475377082824707,
4.315744876861572,
-0.09331999719142914,
4.657536029815674,
1.3707410097122192,
0.952180027961731,
-4.743377208709717,
3.6116580963134766,
2.09554... | [
-947417.625
] | [
-2.6907927989959717,
-2.9484527111053467,
4.929128170013428,
8.723910331726074,
12.797405242919922,
4.081212997436523,
7.273143291473389,
4.466555118560791,
-21.011341094970703,
-0.5706692337989807,
-3.65625262260437,
-5.269696235656738,
12.585420608520508,
-25.421411514282227,
21.398426... |
[H:42][c:20]1[c:22]([c:28]2[c:19]([n:8][c:18]1[H:41])[N:30]([C:16](=[C:17]2[C:33]([H:50])([H:51])[C:15]3=[N:7][c:26]4[c:24]([c:23]([c:21]([c:25]([c:27]4[S:10]3)[F:6])[H:43])[F:4])[F:5])[H:40])[C:35]([H:55])([H:56])[C:13](=[O:2])[O:9][H:38])[H:44].[H:59][C@@:37]([C:14](=[O:3])[N:29]([H:45])[C:34]([H:52])([H:53])[H:54])(... | [
1.6817879676818848,
-0.8788110017776489,
-7.2618560791015625,
-2.8795199394226074,
0.618923008441925,
8.514370918273926,
0.11073199659585953,
3.146003007888794,
-6.107738018035889,
-1.1488070487976074,
3.8236770629882812,
-1.9422789812088013,
1.139497995376587,
3.13313889503479,
-0.52380... | [
-1606698.875
] | [
-4.938925743103027,
4.042214870452881,
-6.467942237854004,
3.5946884155273438,
-8.391901016235352,
-27.954967498779297,
-2.5263264179229736,
-14.072244644165039,
3.7935826778411865,
1.4602378606796265,
-13.751602172851562,
15.115439414978027,
-19.590362548828125,
-9.637716293334961,
4.26... |
[H:37][c:14]1[c:15]([c:18]([c:23]([c:19]([c:16]1[H:39])[H:42])[C:11]2=[N:5][C:32]([C:13]3=[N:7][N:6]=[C:12]([N:27]3[c:25]4[c:24]2[c:20]([c:22]([c:17]([c:21]4[H:44])[H:40])[Cl:4])[H:43])[C:31]([H:52])([H:53])[H:54])([H:55])[H:56])[H:41])[H:38].[H:64][C@@:36]([C:10](=[O:3])[N:28]([H:47])[C:33]([H:57])([H:58])[H:59])([C:3... | [
4.615958213806152,
-0.8882780075073242,
0.6721810102462769,
5.055882930755615,
5.646050930023193,
-0.11263599991798401,
1.034749984741211,
1.5112700462341309,
-0.9395340085029602,
-3.150484085083008,
-6.111911773681641,
-3.3295509815216064,
-4.341271877288818,
-1.128551959991455,
0.34156... | [
-1279320.375
] | [
2.4901695251464844,
-5.142573833465576,
-4.618704319000244,
-18.440807342529297,
4.059179306030273,
-1.3336063623428345,
11.20933723449707,
-4.505027770996094,
-0.8706926703453064,
0.3882923424243927,
9.521224021911621,
2.2804975509643555,
32.33335494995117,
-36.4988899230957,
-12.573022... |
[H:29][c:13]1[c:17]([c:14]([c:12]([c:16]2[c:15]1[O:7][C:8](=[O:1])[N:20]2[C:26]([H:45])([H:46])[C:25]([H:43])([H:44])[C:11](=[O:4])[O:6][H:27])[H:28])[Cl:5])[C:22]([H:35])([H:36])[H:37].[H:32][C:21]([H:33])([H:34])[C:9](=[O:2])[N:19]([H:31])[C:24]([H:41])([H:42])[C:10](=[O:3])[N:18]([H:30])[C:23]([H:38])([H:39])[H:40] | [
-0.27483800053596497,
3.2005109786987305,
-1.5998890399932861,
2.330854892730713,
-3.0640459060668945,
0.013868000358343124,
2.643568992614746,
-0.22793300449848175,
-3.532958984375,
-1.7161500453948975,
5.714762210845947,
2.7975831031799316,
-3.0391290187835693,
-2.325165033340454,
2.49... | [
-1065319.75
] | [
-21.963336944580078,
-39.441226959228516,
2.9514801502227783,
1.874974012374878,
-4.191658973693848,
-8.024861335754395,
-3.414324998855591,
-8.11038875579834,
3.5355076789855957,
23.163175582885742,
-14.965025901794434,
9.170857429504395,
3.007441282272339,
5.752686023712158,
-9.3724365... |
[H:29][c:13]1[c:17]([c:14]([c:12]([c:16]2[c:15]1[O:7][C:8](=[O:1])[N:20]2[C:26]([H:45])([H:46])[C:25]([H:43])([H:44])[C:11](=[O:4])[O:6][H:27])[H:28])[Cl:5])[C:22]([H:35])([H:36])[H:37].[H:32][C:21]([H:33])([H:34])[C:9](=[O:2])[N:19]([H:31])[C:24]([H:41])([H:42])[C:10](=[O:3])[N:18]([H:30])[C:23]([H:38])([H:39])[H:40] | [
0.1086219996213913,
3.32731294631958,
1.1728750467300415,
-1.489611029624939,
-1.9642879962921143,
-1.7720040082931519,
-2.9291670322418213,
-0.7649030089378357,
3.5605649948120117,
0.9362890124320984,
4.731928825378418,
-3.6667470932006836,
2.9943959712982178,
-2.3788321018218994,
-2.58... | [
-1065315
] | [
18.934480667114258,
-36.436676025390625,
1.709390640258789,
0.6649277806282043,
2.2660365104675293,
-7.678588390350342,
2.640021800994873,
-3.7349603176116943,
-9.613828659057617,
37.16667938232422,
21.190217971801758,
20.681804656982422,
-3.931623935699463,
6.5496296882629395,
9.8750352... |
[H:22][c:11]1[c:13]2[c:10]([n:6][c:9]([c:12]1[Br:3])[H:21])[N:14]([N:5]=[N:4]2)[H:23].[H:35][C@@:20]([C:8](=[O:2])[N:15]([H:24])[C:18]([H:29])([H:30])[H:31])([C:19]([H:32])([H:33])[H:34])[N:16]([H:25])[C:7](=[O:1])[C:17]([H:26])([H:27])[H:28] | [
0.653331995010376,
3.7176620960235596,
-3.8743250370025635,
0.3182080090045929,
-1.3343110084533691,
-2.2109789848327637,
-3.3360869884490967,
0.4757860004901886,
1.0812770128250122,
-3.5805649757385254,
-4.2227277755737305,
3.7558751106262207,
-3.0559730529785156,
-4.585143089294434,
4.... | [
-2184483
] | [
-3.9350392818450928,
2.182373285293579,
-3.705582857131958,
-1.400140404701233,
10.049177169799805,
7.311408519744873,
2.545840263366699,
-7.923275470733643,
11.420745849609375,
5.874692440032959,
-3.3694417476654053,
12.075868606567383,
1.3476642370224,
27.949466705322266,
-16.398052215... |
[H:42][c:20]1[c:22]([c:28]2[c:19]([n:8][c:18]1[H:41])[N:30]([C:16](=[C:17]2[C:33]([H:50])([H:51])[C:15]3=[N:7][c:26]4[c:24]([c:23]([c:21]([c:25]([c:27]4[S:10]3)[F:6])[H:43])[F:4])[F:5])[H:40])[C:35]([H:55])([H:56])[C:13](=[O:2])[O:9][H:38])[H:44].[H:59][C@@:37]([C:14](=[O:3])[N:29]([H:45])[C:34]([H:52])([H:53])[H:54])(... | [
-6.0472331047058105,
0.1913830041885376,
1.0250550508499146,
1.7136399745941162,
0.7554879784584045,
6.137285232543945,
-6.344717979431152,
0.7791780233383179,
-4.476954936981201,
3.425542116165161,
3.955620050430298,
-4.305222988128662,
5.713603973388672,
3.2941999435424805,
-2.86985111... | [
-1606695
] | [
1.9457473754882812,
-3.989326000213623,
7.064372539520264,
3.320526599884033,
-8.529133796691895,
-27.760820388793945,
5.350433826446533,
-0.46451812982559204,
10.363932609558105,
1.410177230834961,
-13.09769058227539,
14.511905670166016,
-19.172595977783203,
-9.411787033081055,
4.029571... |
[H:36][c:17]1[c:19]([c:22]([c:20]([c:21]([c:18]1[H:37])[C:12]2=[N:6][N:4]=[N:5][N:23]2[H:40])[H:39])[c:15]3[c:13]([n:8][c:16]([c:14]([n:7]3)[C:9](=[O:1])[N:25]([H:43])[C:29]([H:49])([H:50])[H:51])[N:24]([H:41])[H:42])[H:35])[H:38].[H:62][C@@:34]([C:11](=[O:3])[N:26]([H:44])[C:30]([H:52])([H:53])[H:54])([C:33]([H:61])([... | [
1.9814449548721313,
3.4368081092834473,
1.2835899591445923,
3.0292139053344727,
-4.101531982421875,
-0.5172029733657837,
3.8770830631256104,
-0.2881770133972168,
-1.7283339500427246,
-6.258668899536133,
2.713376045227051,
5.946290016174316,
-5.6882219314575195,
3.748591899871826,
5.43884... | [
-997981
] | [
-0.498188316822052,
-12.34272289276123,
-3.5378544330596924,
4.713700294494629,
1.5273208618164062,
-6.491551876068115,
-4.080942630767822,
2.9539737701416016,
1.6887775659561157,
-2.0331411361694336,
-0.5211422443389893,
-1.1793286800384521,
-1.6150870323181152,
-26.568769454956055,
-11... |
[H:41][c:16]1[c:18]([c:25]([c:19]([c:17]([c:24]1[C:32]([H:54])([H:55])[H:56])[H:42])[H:44])[C:34]([H:60])([H:61])[N:29]2[c:13]3[c:22]([c:12]([n:5][c:11]([n:6]3)[N:27]([H:47])[H:48])[Cl:3])[N:4]=[C:10]2[H:38])[H:43].[H:45][c:20]1[c:14]([c:23]([c:15]([c:21]([c:26]1[C:35]([H:62])([H:63])[C@@:36]([H:64])([C:9](=[O:2])[N:28... | [
0.7115039825439453,
-0.824334979057312,
-3.0237069129943848,
-0.9809759855270386,
-4.02122688293457,
-6.009787082672119,
-1.7836699485778809,
0.009007000364363194,
0.6431670188903809,
0.8450869917869568,
1.6543370485305786,
-0.3240030109882355,
-1.7286839485168457,
2.0481369495391846,
2.... | [
-1279331.5
] | [
-0.5925666093826294,
2.9500014781951904,
-3.3921821117401123,
2.084573745727539,
11.551512718200684,
4.484445571899414,
3.207204818725586,
11.776246070861816,
7.716588020324707,
10.010639190673828,
7.269480228424072,
-1.0525312423706055,
-2.4126086235046387,
-49.92583465576172,
-50.72869... |
[H:37][c:14]1[c:16]([c:20]([c:23]2[c:22]([c:18]1[H:41])[c:19]([c:15]([c:17]([c:21]2[C:10]3=[N:4][C:12](=[C:11]([S:6]3)[H:36])[C:7](=[O:1])[O:5][H:35])[H:40])[H:38])[H:42])[H:43])[H:39].[H:63][C@@:34]([C:9](=[O:3])[N:25]([H:46])[C:30]([H:54])([H:55])[H:56])([C:33]([H:61])([H:62])[C:32]([H:59])([H:60])[C:31]([H:57])([H:5... | [
-2.018862009048462,
-1.2206679582595825,
5.871563911437988,
5.187836170196533,
-3.4351420402526855,
-3.9877190589904785,
4.71002197265625,
-1.146468997001648,
0.3786480128765106,
-3.741050958633423,
0.3513369858264923,
4.212399005889893,
-3.4277780055999756,
-1.1044930219650269,
7.642344... | [
-1205704.25
] | [
-28.698862075805664,
7.098205089569092,
22.399877548217773,
-5.118309497833252,
6.523495674133301,
5.365117073059082,
-0.3961579203605652,
-7.922853469848633,
-0.8936406373977661,
-1.682594656944275,
5.3038763999938965,
15.956541061401367,
-3.8070156574249268,
10.18261432647705,
-21.8330... |
[H:37][c:14]1[c:16]([c:20]([c:23]2[c:22]([c:18]1[H:41])[c:19]([c:15]([c:17]([c:21]2[C:10]3=[N:4][C:12](=[C:11]([S:6]3)[H:36])[C:7](=[O:1])[O:5][H:35])[H:40])[H:38])[H:42])[H:43])[H:39].[H:63][C@@:34]([C:9](=[O:3])[N:25]([H:46])[C:30]([H:54])([H:55])[H:56])([C:33]([H:61])([H:62])[C:32]([H:59])([H:60])[C:31]([H:57])([H:5... | [
2.2302091121673584,
-5.458457946777344,
2.663763999938965,
-5.254490852355957,
4.654758930206299,
1.966676950454712,
-4.737689971923828,
-0.2218250036239624,
1.2368940114974976,
3.8153810501098633,
-4.047544956207275,
0.7335169911384583,
3.609384059906006,
-7.25612211227417,
2.6668350696... | [
-1205705.875
] | [
27.272001266479492,
-23.37551498413086,
-6.266552925109863,
5.42561149597168,
-7.447642803192139,
-4.045498371124268,
0.28772881627082825,
3.231128692626953,
7.697281837463379,
2.125596046447754,
-16.06513786315918,
-3.371875047683716,
3.7684338092803955,
21.814651489257812,
-14.03368568... |
[H:32][c:14]1[n:7][c:15]2[c:17]([c:16]([n:8]1)[N:20]([H:35])[N:19]([H:34])[C:10](=[O:2])[C:28]3([C:26]([C:27]3([H:49])[H:50])([H:47])[H:48])[C:25]([H:44])([H:45])[H:46])[N:18]([C:13](=[N:6]2)[H:31])[H:33].[H:53][C@@:30]([C:12](=[O:4])[N:21]([H:36])[C:24]([H:41])([H:42])[H:43])([C:29]([H:51])([H:52])[C:11](=[O:5])[O-:3]... | [
0.6681219935417175,
0.06679700314998627,
2.26407790184021,
2.2881760597229004,
1.2015860080718994,
-1.7804900407791138,
-1.131060004234314,
-4.953977108001709,
-1.0481209754943848,
2.475187063217163,
-3.7086689472198486,
1.2798839807510376,
0.27390700578689575,
-4.776703834533691,
-2.754... | [
-926172.4375
] | [
3.971975088119507,
13.445619583129883,
1.6675999164581299,
-13.484698295593262,
-2.3087165355682373,
-7.231046676635742,
-11.860992431640625,
2.759671211242676,
18.7740535736084,
-7.251344203948975,
1.7544969320297241,
-0.5335068106651306,
2.933530330657959,
14.847230911254883,
1.6409795... |
[H:55][C@@:27]([C:14](=[O:4])[N:16]([H:35])[C:20]([H:42])([H:43])[H:44])([C:25]([H:52])([H:53])[C:13](=[O:3])[N:15]([H:33])[H:34])[N:18]([H:38])[C:11](=[O:1])[C:19]([H:39])([H:40])[H:41].[H:50][C@@:23]([C:12](=[O:2])[O:6][H:29])([C:22]([H:48])([H:49])[S:10][C@:26]([H:54])([C@:24]([H:51])([C:21]([H:45])([H:46])[H:47])[O... | [
-1.9812430143356323,
-1.0822499990463257,
3.304171085357666,
0.311489999294281,
0.767969012260437,
-5.960271835327148,
-0.3647949993610382,
-1.6916099786758423,
-1.2039380073547363,
-2.3852720260620117,
-5.280786991119385,
1.6483269929885864,
3.619797945022583,
3.868511915206909,
-2.1272... | [
-1347553.375
] | [
9.760703086853027,
-7.3474016189575195,
6.298068523406982,
20.086071014404297,
-36.84800720214844,
22.591453552246094,
-7.105727672576904,
-15.620159149169922,
-19.704429626464844,
3.145799398422241,
10.02269458770752,
-4.52939510345459,
-9.997095108032227,
13.428970336914062,
-0.3033092... |
[H:55][C@@:27]([C:14](=[O:4])[N:16]([H:35])[C:20]([H:42])([H:43])[H:44])([C:25]([H:52])([H:53])[C:13](=[O:3])[N:15]([H:33])[H:34])[N:18]([H:38])[C:11](=[O:1])[C:19]([H:39])([H:40])[H:41].[H:50][C@@:23]([C:12](=[O:2])[O:6][H:29])([C:22]([H:48])([H:49])[S:10][C@:26]([H:54])([C@:24]([H:51])([C:21]([H:45])([H:46])[H:47])[O... | [
3.2494869232177734,
0.7866979837417603,
-4.018589019775391,
-0.4948410093784332,
-1.7978930473327637,
4.931591987609863,
0.93019700050354,
-0.5806300044059753,
0.6868900060653687,
2.8356730937957764,
-4.037807941436768,
-2.396083116531372,
-5.184041976928711,
2.097377061843872,
0.5077180... | [
-1347550.875
] | [
2.354397773742676,
7.312114238739014,
-0.5491679310798645,
-17.528976440429688,
23.752267837524414,
10.38155746459961,
8.599973678588867,
-8.026069641113281,
19.170921325683594,
6.892129421234131,
8.81234359741211,
10.114365577697754,
-6.2240142822265625,
16.55983543395996,
-9.8240489959... |
[H:32][c:14]1[n:7][c:15]2[c:17]([c:16]([n:8]1)[N:20]([H:35])[N:19]([H:34])[C:10](=[O:2])[C:28]3([C:26]([C:27]3([H:49])[H:50])([H:47])[H:48])[C:25]([H:44])([H:45])[H:46])[N:18]([C:13](=[N:6]2)[H:31])[H:33].[H:53][C@@:30]([C:12](=[O:4])[N:21]([H:36])[C:24]([H:41])([H:42])[H:43])([C:29]([H:51])([H:52])[C:11](=[O:3])[O-:5]... | [
4.816678047180176,
-1.7290589809417725,
4.119288921356201,
-2.152729034423828,
0.571071982383728,
-3.800257921218872,
0.8850359916687012,
1.1701740026474,
1.4810969829559326,
3.171873092651367,
0.966618001461029,
3.9370241165161133,
-0.7254300117492676,
-0.32732099294662476,
1.6614099740... | [
-926170.8125
] | [
-4.866692543029785,
6.860912799835205,
-2.9648728370666504,
8.036754608154297,
3.5290021896362305,
7.788128852844238,
20.299869537353516,
3.094123601913452,
8.397940635681152,
-5.217771530151367,
-10.989468574523926,
-19.243640899658203,
-7.119993209838867,
-13.919621467590332,
5.2594327... |
[H:32][c:14]1[n:7][c:15]2[c:17]([c:16]([n:8]1)[N:20]([H:35])[N:19]([H:34])[C:10](=[O:2])[C:28]3([C:26]([C:27]3([H:49])[H:50])([H:47])[H:48])[C:25]([H:44])([H:45])[H:46])[N:18]([C:13](=[N:6]2)[H:31])[H:33].[H:53][C@@:30]([C:12](=[O:4])[N:21]([H:36])[C:24]([H:41])([H:42])[H:43])([C:29]([H:51])([H:52])[C:11](=[O:3])[O-:5]... | [
1.2111929655075073,
-1.6217269897460938,
5.46763277053833,
2.710231065750122,
-1.6411830186843872,
-4.625965118408203,
-3.024251937866211,
1.4370369911193848,
3.3423550128936768,
-0.39073100686073303,
1.4832650423049927,
5.737557888031006,
-4.427792072296143,
-0.04565099999308586,
4.1918... | [
-926144.75
] | [
-4.8660712242126465,
6.993932247161865,
1.3249107599258423,
-11.906904220581055,
-2.9625604152679443,
-8.043320655822754,
21.25111961364746,
-0.8549994826316833,
2.018786907196045,
5.180298328399658,
-7.285624980926514,
-25.94147491455078,
3.6344869136810303,
-14.726662635803223,
12.9700... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.