smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:3][C:1]([H:4])([H:5])[N+:2]([H:6])([H:7])[H:8].[F-:9] | [
2.0344290733337402,
0.6305400133132935,
0.4214099943637848,
1.5070699453353882,
-0.6869199872016907,
-0.05435999855399132,
2.823138952255249,
0.4772700071334839,
1.177090048789978,
1.2243390083312988,
1.2265889644622803,
0.8742899894714355,
2.4608490467071533,
1.1996599435806274,
-0.4217... | [
-123119.484375
] | [
16.721195220947266,
41.776344299316406,
15.088583946228027,
-19.343101501464844,
-48.329811096191406,
-17.452829360961914,
-13.226310729980469,
-11.550326347351074,
-12.378642082214355,
2.95841121673584,
-19.132226943969727,
-9.31601619720459,
-9.558388710021973,
-18.859569549560547,
3.7... |
[H:31][c:20]1[c:18]([c:22]([c:19]([c:21]([c:23]1[C:10](=[O:1])[O:7][H:25])[H:32])[H:30])/[N:4]=[C:17](/[C:16]2=[C:15]([C:14](=[C:13]([O:8]2)[H:26])[H:27])[H:28])\[N:6]=[N:5][C:12]3=[N:3][N:24]([C:11](=[S:2])[S:9]3)[H:33])[H:29] | [
3.5234949588775635,
-0.3898879885673523,
-4.0561299324035645,
5.58213996887207,
3.008692979812622,
1.9573090076446533,
2.064845085144043,
3.014772891998291,
3.527838945388794,
-1.1180349588394165,
-0.48806101083755493,
0.06907500326633453,
0.3798559904098511,
1.6330410242080688,
2.518034... | [
-1151237.375
] | [
24.712303161621094,
9.026145935058594,
-1.0355312824249268,
-25.84707260131836,
-6.5268988609313965,
0.5192651152610779,
-13.229830741882324,
-14.773543357849121,
0.685772180557251,
-34.50885009765625,
19.439218521118164,
51.048362731933594,
-30.810209274291992,
-45.891971588134766,
-74.... |
[H:3][C:1]([H:4])([H:5])[N+:2]([H:6])([H:7])[H:8].[F-:9] | [
1.4403289556503296,
1.6603590250015259,
2.8190488815307617,
1.7182090282440186,
0.9400500059127808,
1.5368289947509766,
0.3763200044631958,
1.9454989433288574,
2.8755691051483154,
2.0535991191864014,
2.5747289657592773,
2.88559889793396,
1.6776189804077148,
1.0140999555587769,
3.68081903... | [
-123172.265625
] | [
1.3024014234542847,
-3.6052494049072266,
7.441068649291992,
33.033538818359375,
-89.7626724243164,
109.34521484375,
12.341008186340332,
-3.8488833904266357,
-6.1842169761657715,
-6.696271896362305,
-10.98754596710205,
-6.2984137535095215,
-2.410019874572754,
6.548081398010254,
-7.7368216... |
[H:31][c:20]1[c:18]([c:22]([c:19]([c:21]([c:23]1[C:10](=[O:1])[O:7][H:25])[H:32])[H:30])/[N:4]=[C:17](/[C:16]2=[C:15]([C:14](=[C:13]([O:8]2)[H:26])[H:27])[H:28])\[N:6]=[N:5][C:12]3=[N:3][N:24]([C:11](=[S:2])[S:9]3)[H:33])[H:29] | [
-1.12540602684021,
5.764883041381836,
2.111025094985962,
6.311788082122803,
2.297252893447876,
1.3447580337524414,
4.252773761749268,
-1.004457950592041,
1.815722942352295,
-1.0907800197601318,
-0.1793230026960373,
-0.24441100656986237,
2.1077210903167725,
-1.165302038192749,
0.906642019... | [
-1151284
] | [
-3.902528762817383,
13.993721008300781,
11.381939888000488,
-22.118133544921875,
-17.767784118652344,
0.6907585263252258,
-20.202383041381836,
29.912158966064453,
-15.87800407409668,
57.94676971435547,
-46.78953170776367,
16.439931869506836,
-53.790836334228516,
-17.854814529418945,
-11.... |
[H:31][c:20]1[c:18]([c:22]([c:19]([c:21]([c:23]1[C:10](=[O:1])[O:7][H:25])[H:32])[H:30])/[N:4]=[C:17](/[C:16]2=[C:15]([C:14](=[C:13]([O:8]2)[H:26])[H:27])[H:28])\[N:6]=[N:5]\[C:12]3=[N:3][N:24]([C:11](=[S:2])[S:9]3)[H:33])[H:29] | [
-1.7059409618377686,
4.235311985015869,
-2.8485450744628906,
-4.751402854919434,
-0.9450029730796814,
-0.6016179919242859,
-2.052720069885254,
-2.5272738933563232,
1.7955050468444824,
2.468827962875366,
1.236726999282837,
0.9132639765739441,
0.045086998492479324,
-1.2788889408111572,
1.8... | [
-1151247.5
] | [
-6.047211647033691,
1.8447699546813965,
-23.825223922729492,
23.175052642822266,
-12.628232955932617,
13.129464149475098,
50.02906799316406,
45.0874137878418,
-16.69778060913086,
-10.307844161987305,
-64.31648254394531,
62.99964141845703,
98.0205078125,
23.900680541992188,
34.52882766723... |
[H:3][C:1]([H:4])([H:5])[N+:2]([H:6])([H:7])[H:8].[F-:9] | [
2.0344290733337402,
0.6305400133132935,
0.4214099943637848,
1.5070699453353882,
-0.6869199872016907,
-0.05435999855399132,
2.823138952255249,
0.4772700071334839,
1.177090048789978,
1.2243390083312988,
1.2265889644622803,
0.8742899894714355,
2.4608490467071533,
1.1996599435806274,
-0.4217... | [
-123123.3828125
] | [
17.267940521240234,
43.150657653808594,
15.585801124572754,
-17.184539794921875,
-42.93584442138672,
-15.504615783691406,
-12.711522102355957,
-6.343165397644043,
-11.995674133300781,
6.425143718719482,
-15.313248634338379,
-8.374431610107422,
-8.373128890991211,
-14.983512878417969,
7.1... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
7.532721996307373,
-2.101414918899536,
5.198893070220947,
-3.201939105987549,
5.20662784576416,
-0.5340059995651245,
-4.475855827331543,
0.8251870274543762,
0.07992299646139145,
-1.7948720455169678,
0.9289870262145996,
-1.0285600423812866,
-2.5408999919891357,
2.0398409366607666,
-0.7430... | [
-731836.125
] | [
-25.07166862487793,
-1.0589357614517212,
-34.22636032104492,
-12.281413078308105,
-15.972871780395508,
-9.410958290100098,
-0.9612976908683777,
2.2343239784240723,
-9.85063648223877,
-16.22987174987793,
56.979671478271484,
13.20333480834961,
27.712890625,
-41.91291427612305,
-3.803558826... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
5.52833890914917,
-0.8083779811859131,
-6.355329990386963,
-1.1157840490341187,
1.2430779933929443,
6.18653678894043,
-1.7286640405654907,
4.672757148742676,
4.140748023986816,
-0.19876399636268616,
3.036461114883423,
1.5832929611206055,
-1.3183809518814087,
3.3921289443969727,
2.3316679... | [
-731829.9375
] | [
-25.085010528564453,
-17.05463409423828,
35.180484771728516,
1.5662418603897095,
-0.9247921705245972,
4.884807109832764,
-16.730621337890625,
33.80552673339844,
26.799053192138672,
-81.72756958007812,
34.51517105102539,
20.787841796875,
72.07905578613281,
-45.90549087524414,
-52.20687484... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
5.399103164672852,
0.0762920007109642,
8.122973442077637,
-4.12062406539917,
1.74127995967865,
-4.476018905639648,
-1.6504770517349243,
-1.2734529972076416,
-3.912144899368286,
-1.0194640159606934,
-0.6533949971199036,
-0.9422069787979126,
-2.1348299980163574,
-1.0226930379867554,
-1.655... | [
-731832.75
] | [
-12.38962173461914,
21.506752014160156,
-47.87167739868164,
0.4998389780521393,
-4.352749347686768,
1.7087254524230957,
0.9918100237846375,
-3.0798451900482178,
-27.187837600708008,
-56.91444396972656,
-35.37635803222656,
-28.763944625854492,
53.9377555847168,
25.77399253845215,
40.12149... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-7.191400051116943,
-6.276419162750244,
1.5871909856796265,
5.79945182800293,
4.9746317863464355,
-1.5461540222167969,
2.7506470680236816,
5.928574085235596,
0.9680359959602356,
2.1556179523468018,
2.715919017791748,
-0.0026630000211298466,
2.684506893157959,
3.65338397026062,
0.86551898... | [
-731796.25
] | [
21.03986167907715,
19.317575454711914,
-6.844638347625732,
-4.953315734863281,
-28.699626922607422,
27.20045280456543,
10.742362022399902,
25.015962600708008,
-13.277809143066406,
44.09131622314453,
81.40138244628906,
64.6107406616211,
8.359262466430664,
-36.591400146484375,
-72.17810058... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
0.3415220081806183,
-0.20811599493026733,
9.098967552185059,
2.5935819149017334,
5.188083171844482,
-0.9403960108757019,
-0.10337100178003311,
4.405035972595215,
-4.178815841674805,
-0.17001000046730042,
1.2352440357208252,
-2.4995129108428955,
-0.3571529984474182,
2.5966880321502686,
-2... | [
-731831.8125
] | [
3.532269239425659,
-17.28792381286621,
-51.06859588623047,
3.046886444091797,
-6.64315938949585,
-3.68735671043396,
9.492206573486328,
4.669025897979736,
-0.8490229845046997,
-14.095880508422852,
78.9761734008789,
-29.767040252685547,
14.628201484680176,
-79.05066680908203,
-2.6642599105... |
[H:34][c:12]1[c:10]([c:14]([c:11]([c:13]([c:15]1[C@:25]([H:54])([C:23]([H:50])([H:51])[C:8](=[O:2])[N:16]([H:36])[O:5][H:30])[C:24]([H:52])([H:53])[C:22]([H:48])([H:49])[O:6][H:31])[H:35])[H:33])[Cl:4])[H:32].[H:61][C@@:29]([C:9](=[O:3])[N:17]([H:37])[C:20]([H:42])([H:43])[H:44])([C@@:28]([H:60])([C:26]([H:55])([H:56])... | [
-3.57572603225708,
3.148392915725708,
3.739208936691284,
3.4822630882263184,
-6.181726932525635,
-1.0086959600448608,
-0.2594130039215088,
0.7154819965362549,
1.1760330200195312,
-0.2808150053024292,
1.3793909549713135,
-4.0556159019470215,
3.3883678913116455,
-6.452178001403809,
1.67927... | [
-1118185.25
] | [
5.850353717803955,
-1.9767767190933228,
-5.779133319854736,
-0.7108273506164551,
0.2578010559082031,
-1.5752944946289062,
-12.447125434875488,
3.4410414695739746,
-5.9288716316223145,
1.2785344123840332,
-6.884047031402588,
2.9285309314727783,
-12.656288146972656,
27.017406463623047,
-1.... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
3.582390069961548,
1.719635009765625,
-0.7138469815254211,
3.1457059383392334,
-5.507047176361084,
1.0887260437011719,
2.813946008682251,
-2.325366973876953,
3.7841451168060303,
0.9311599731445312,
-0.7797849774360657,
2.205517053604126,
2.2851269245147705,
-0.6555410027503967,
2.1698338... | [
-731799
] | [
-29.307329177856445,
17.402868270874023,
-10.282723426818848,
17.01032066345215,
20.227943420410156,
-12.55319595336914,
9.639739990234375,
-5.319788932800293,
13.812684059143066,
19.862621307373047,
-23.65404510498047,
51.06482696533203,
-41.56779098510742,
-14.296971321105957,
-5.91833... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])[C:4](=[C:5]([H:25])[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])[H:24])[H:29])[H:27])[I:1... | [
1.42405104637146,
-3.7147269248962402,
7.345596790313721,
1.0546109676361084,
1.451058030128479,
-2.498914957046509,
0.4791249930858612,
5.3526811599731445,
-0.6035950183868408,
-1.5319139957427979,
2.8421859741210938,
-1.3611160516738892,
-0.4590109884738922,
3.3549680709838867,
-0.7717... | [
-731775.75
] | [
-6.555686950683594,
13.913762092590332,
-46.898468017578125,
21.400249481201172,
-13.65886402130127,
-8.11798095703125,
75.79850006103516,
11.070233345031738,
19.85055160522461,
-13.56443977355957,
16.6193790435791,
-38.96600341796875,
-16.315797805786133,
-19.178627014160156,
-62.867435... |
[H:31][c:20]1[c:18]([c:22]([c:19]([c:21]([c:23]1[C:10](=[O:1])[O:7][H:25])[H:32])[H:30])/[N:4]=[C:17](/[C:16]2=[C:15]([C:14](=[C:13]([O:8]2)[H:26])[H:27])[H:28])\[N:6]=[N:5][C:12]3=[N:3][N:24]([C:11](=[S:2])[S:9]3)[H:33])[H:29] | [
4.11215877532959,
-0.11981300264596939,
-4.1613898277282715,
-0.23364800214767456,
-5.86690616607666,
1.9799120426177979,
0.5619289875030518,
-2.133754014968872,
2.516908884048462,
0.2021390050649643,
2.346312999725342,
0.35685598850250244,
-0.8890699744224548,
-0.35131698846817017,
2.10... | [
-1151239.125
] | [
17.000532150268555,
25.77521324157715,
81.8291244506836,
-12.282641410827637,
26.892040252685547,
-17.4601993560791,
-70.19086456298828,
33.82035827636719,
-5.437668800354004,
-101.16454315185547,
-10.721196174621582,
48.91144561767578,
-31.458267211914062,
2.050020217895508,
-10.0399303... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
7.404585838317871,
4.650302886962891,
-1.1426639556884766,
-2.478440999984741,
1.664870023727417,
-1.6717000007629395,
-3.8120880126953125,
-0.8786330223083496,
-1.5941120386123657,
-1.686898946762085,
-2.3326070308685303,
1.0098309516906738,
-2.3335471153259277,
-1.3742109537124634,
0.2... | [
-731835.1875
] | [
-33.777870178222656,
-25.573829650878906,
17.17736053466797,
5.7237067222595215,
-13.040292739868164,
7.146900653839111,
5.781043529510498,
-12.872193336486816,
-0.6211484670639038,
-41.03227996826172,
64.54730224609375,
-56.13987731933594,
33.254852294921875,
-50.867733001708984,
27.063... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-0.5159890055656433,
-1.16048002243042,
-6.999491214752197,
2.0088489055633545,
5.71505880355835,
3.35611891746521,
-0.7862240076065063,
4.516901016235352,
3.4010679721832275,
-0.6808310151100159,
1.2011170387268066,
2.6319379806518555,
-0.11670300364494324,
2.329827070236206,
3.16906905... | [
-731789.75
] | [
7.736602306365967,
-0.818766713142395,
20.546594619750977,
-6.075281143188477,
-1.8934147357940674,
16.004003524780273,
-0.7695670127868652,
19.195661544799805,
-14.245159149169922,
43.69987869262695,
14.523431777954102,
63.7924919128418,
-16.051746368408203,
-73.12516021728516,
-37.3467... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-0.47922998666763306,
-6.148569107055664,
2.0911829471588135,
2.4709770679473877,
4.7627458572387695,
0.4178149998188019,
0.5210279822349548,
3.1901350021362305,
3.986983060836792,
1.4400229454040527,
0.9514719843864441,
1.795956015586853,
1.6392860412597656,
2.276776075363159,
2.1710290... | [
-731834.9375
] | [
-14.15906047821045,
40.11237335205078,
-21.760482788085938,
-9.12222671508789,
-3.622494697570801,
1.7283685207366943,
-13.845235824584961,
-8.888421058654785,
19.50336265563965,
20.521038055419922,
76.93843841552734,
27.33572769165039,
-8.289261817932129,
-66.39917755126953,
-40.3495941... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
8.859588623046875,
0.8247799873352051,
-0.7735850214958191,
-4.458288192749023,
-5.0231451988220215,
0.9421529769897461,
-3.727581024169922,
-1.1150319576263428,
3.7472519874572754,
-1.3162870407104492,
-1.2270790338516235,
1.1589930057525635,
-2.563025951385498,
-1.130884051322937,
1.73... | [
-731833.625
] | [
-37.420352935791016,
28.754131317138672,
1.5489158630371094,
22.362329483032227,
6.390235424041748,
12.191987991333008,
-10.000641822814941,
1.2198030948638916,
14.306290626525879,
-62.9589958190918,
-10.146334648132324,
31.087934494018555,
77.016357421875,
-23.888368606567383,
-15.87161... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])[C:4](=[C:5]([H:25])[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])[H:24])[H:29])[H:27])[I:1... | [
7.0640549659729,
4.703983783721924,
0.8599479794502258,
-3.0356810092926025,
-0.0646670013666153,
-4.516897201538086,
-1.0985939502716064,
1.7701539993286133,
-0.8094980120658875,
-2.6926980018615723,
-0.3151420056819916,
0.37191900610923767,
-2.576792001724243,
-0.1128000020980835,
-1.0... | [
-731781.6875
] | [
-27.246492385864258,
-30.684297561645508,
25.24261474609375,
-11.771106719970703,
-35.76544952392578,
13.793036460876465,
-23.5323543548584,
19.51534652709961,
17.475631713867188,
31.371917724609375,
35.75590133666992,
-79.44722747802734,
-9.319113731384277,
19.86692237854004,
140.873687... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-2.1907870769500732,
1.4662519693374634,
7.289651870727539,
-0.3129580020904541,
4.828674793243408,
-4.1363067626953125,
-2.367264986038208,
3.136604070663452,
-2.9663000106811523,
-0.1682099997997284,
0.723360002040863,
-1.3976279497146606,
-0.6462519764900208,
1.956254005432129,
-1.914... | [
-731782.0625
] | [
37.07621383666992,
-40.23306655883789,
-30.667049407958984,
-12.473760604858398,
19.64875030517578,
-6.593359470367432,
-44.87090301513672,
-21.1848087310791,
6.79628324508667,
-55.54157257080078,
98.74822998046875,
-56.6887092590332,
74.17530822753906,
-69.50669860839844,
38.22378921508... |
[H:32][c:11]1[c:12]([c:18]([c:22]([c:19]([c:13]1[H:34])[H:40])[C:28]([H:49])([H:50])[C@@:29]([H:51])([C:10](=[O:2])[N:23]([H:41])[C:27]([H:46])([H:47])[H:48])[N:24]([H:42])[C:9](=[O:1])[C:26]([H:43])([H:44])[H:45])[H:39])[H:33].[H:37][c:16]1[c:14]([c:20]([c:15]([c:17]([c:21]1[N+:25](=[O:6])[O-:3])[H:38])[H:36])[O:8][S:... | [
6.026045799255371,
2.566206932067871,
0.8153039813041687,
3.2974228858947754,
-1.0389480590820312,
0.9017000198364258,
-8.479171752929688,
-5.138790130615234,
-1.5369839668273926,
-2.160041093826294,
0.36998501420021057,
-2.8400120735168457,
-3.4682869911193848,
-1.4320839643478394,
-3.8... | [
-1168925.375
] | [
-5.145225524902344,
-0.4635991156101227,
-8.004046440124512,
-1.939342737197876,
9.912300109863281,
3.275430917739868,
-0.1475706845521927,
32.35662078857422,
3.048489809036255,
-45.82646942138672,
-30.80556869506836,
36.64189529418945,
-3.2527379989624023,
12.864770889282227,
78.6456069... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-0.24405400454998016,
0.4395020008087158,
-4.764026165008545,
4.313076972961426,
4.101161003112793,
0.2711600065231323,
3.565011978149414,
0.40710100531578064,
-1.6025450229644775,
1.8420259952545166,
-1.3503400087356567,
0.7793840169906616,
1.9381500482559204,
-0.1654440015554428,
0.111... | [
-731847.9375
] | [
-14.320337295532227,
3.6294376850128174,
34.65599060058594,
4.796004772186279,
13.612438201904297,
-13.256830215454102,
-15.197905540466309,
-15.141087532043457,
-5.310932159423828,
-28.2281436920166,
38.27827835083008,
-12.128902435302734,
2.19761323928833,
-45.582698822021484,
20.35128... |
[H:31][c:20]1[c:18]([c:22]([c:19]([c:21]([c:23]1[C:10](=[O:1])[O:7][H:25])[H:32])[H:30])/[N:4]=[C:17](/[C:16]2=[C:15]([C:14](=[C:13]([O:8]2)[H:26])[H:27])[H:28])\[N:6]=[N:5]/[C:12]3=[N:3][N:24]([C:11](=[S:2])[S:9]3)[H:33])[H:29] | [
-4.4264960289001465,
3.86283802986145,
1.316087007522583,
1.8512320518493652,
-1.973304033279419,
5.234298229217529,
2.3540000915527344,
-0.7868099808692932,
1.5302480459213257,
0.0923599973320961,
-0.08208099752664566,
-0.8015679717063904,
2.0321900844573975,
1.5842809677124023,
1.12121... | [
-1151257.5
] | [
39.19349670410156,
-30.237747192382812,
56.12696838378906,
7.179982662200928,
19.61179542541504,
-33.84071350097656,
-8.072479248046875,
40.16547393798828,
16.971567153930664,
73.93619537353516,
22.239688873291016,
-18.712133407592773,
-19.19370460510254,
15.282676696777344,
-100.5078430... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
1.5094629526138306,
-3.596919059753418,
7.798859119415283,
2.361370086669922,
2.9865710735321045,
-1.2216440439224243,
-1.239812970161438,
4.889438152313232,
-3.0330350399017334,
-1.4506909847259521,
2.407052993774414,
-0.8929229974746704,
-0.7344250082969666,
3.491292953491211,
-1.29526... | [
-731831.75
] | [
-7.143075466156006,
2.0551226139068604,
-52.56290817260742,
6.806145668029785,
-53.75603485107422,
-2.927680730819702,
-4.024172782897949,
9.886382102966309,
-20.12213897705078,
11.847926139831543,
38.344905853271484,
-8.533080101013184,
-27.165496826171875,
-54.850467681884766,
9.994727... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
7.432660102844238,
4.245841979980469,
-4.564713001251221,
-3.211416006088257,
1.7513840198516846,
2.488574981689453,
-1.5130640268325806,
1.3969990015029907,
4.577773094177246,
-0.14766399562358856,
-0.9189749956130981,
3.159324884414673,
-1.087391972541809,
-1.005213975906372,
4.1663889... | [
-731775.875
] | [
-48.426727294921875,
-21.643817901611328,
16.84541130065918,
17.587650299072266,
-24.46645736694336,
-51.13829803466797,
23.881662368774414,
35.13915252685547,
-6.060210704803467,
-65.04219055175781,
32.19643783569336,
25.05166244506836,
48.42013168334961,
-19.094907760620117,
-5.2397994... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-1.3490979671478271,
-5.650907039642334,
2.550607919692993,
0.4077709913253784,
3.6628849506378174,
0.48021000623703003,
2.897902011871338,
3.288964033126831,
3.9882099628448486,
1.8422449827194214,
0.669526994228363,
2.124768018722534,
2.4168219566345215,
1.9078969955444336,
2.036427021... | [
-731789.125
] | [
-10.850349426269531,
37.906150817871094,
-30.4144287109375,
9.976202011108398,
14.50253677368164,
-30.341617584228516,
28.571853637695312,
-0.6404441595077515,
8.872343063354492,
23.696048736572266,
41.51115417480469,
-29.204757690429688,
-20.737863540649414,
-49.06859588623047,
-7.72215... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
0.46053698658943176,
-7.040182113647461,
-5.4721550941467285,
0.16785700619220734,
5.779842853546143,
0.6534039974212646,
-1.7868080139160156,
4.492771148681641,
4.770072937011719,
-0.4124639928340912,
1.7637039422988892,
3.2542779445648193,
-0.2680169939994812,
2.996993064880371,
3.8666... | [
-731780.875
] | [
-0.4028744101524353,
28.915496826171875,
15.800580024719238,
25.12795066833496,
68.41051483154297,
-11.62760066986084,
31.14772605895996,
-20.25037956237793,
16.280351638793945,
22.642351150512695,
68.79638671875,
56.833499908447266,
-43.23191833496094,
-62.78479766845703,
-86.8047866821... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-6.8141188621521,
-4.467981815338135,
1.2640719413757324,
5.505084991455078,
0.3105039894580841,
3.45644211769104,
2.599534034729004,
0.6438329815864563,
3.0149199962615967,
2.760232925415039,
2.5709309577941895,
0.06598100066184998,
3.1330978870391846,
1.6544079780578613,
1.029054045677... | [
-731836.25
] | [
35.8447380065918,
23.308521270751953,
-16.12990951538086,
-11.092618942260742,
3.9121718406677246,
-22.923786163330078,
-7.340655326843262,
11.013808250427246,
24.697649002075195,
30.990909576416016,
-64.79529571533203,
67.62372589111328,
-30.914318084716797,
74.47435760498047,
-62.21670... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
4.64371919631958,
-2.847249984741211,
1.7010550498962402,
-0.9871730208396912,
-3.272102117538452,
1.3726749420166016,
-1.8080250024795532,
-1.676838994026184,
3.6135029792785645,
-1.7833579778671265,
1.5480979681015015,
1.9987139701843262,
-1.9783049821853638,
0.17790399491786957,
2.203... | [
-731838.5
] | [
-11.973738670349121,
33.088294982910156,
-27.931392669677734,
-17.300676345825195,
17.21857261657715,
8.032386779785156,
-6.128542423248291,
-5.307262897491455,
0.6076751947402954,
-17.989065170288086,
-79.73563385009766,
-10.783711433410645,
23.083919525146484,
93.82118225097656,
-6.394... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
6.991934776306152,
-2.414729118347168,
0.13414399325847626,
-0.9033200144767761,
5.006908893585205,
-3.982944965362549,
-2.046919107437134,
5.793453216552734,
-0.5678619742393494,
-1.6955100297927856,
2.304625988006592,
0.13362400233745575,
-1.4408270120620728,
3.662621021270752,
0.20434... | [
-731836.875
] | [
-43.31891632080078,
-2.6616084575653076,
25.820091247558594,
-2.4873011112213135,
0.6186558604240417,
0.8839228749275208,
-7.200488090515137,
11.721056938171387,
-14.561535835266113,
8.997681617736816,
82.30278015136719,
16.04694938659668,
-25.635154724121094,
-78.60121154785156,
-29.619... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
7.059340000152588,
5.047298908233643,
-3.8594069480895996,
-3.4020650386810303,
2.0497939586639404,
2.649216890335083,
-1.176247000694275,
1.6282520294189453,
4.179137229919434,
-0.7780330181121826,
-0.8346650004386902,
2.7906808853149414,
-1.385241985321045,
-0.8217219710350037,
4.04560... | [
-731836.375
] | [
-24.884235382080078,
-35.71770095825195,
3.6460747718811035,
5.726091384887695,
-24.33063507080078,
-1.7866872549057007,
-2.4698197841644287,
-10.900810241699219,
13.233575820922852,
-35.38762283325195,
1.9324637651443481,
74.72863006591797,
30.186725616455078,
18.74944496154785,
-57.034... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
7.332874774932861,
4.843356132507324,
-1.1421760320663452,
-1.6087700128555298,
1.972025990486145,
-1.80075204372406,
-4.237188816070557,
0.2301110029220581,
-0.8108400106430054,
-2.271888017654419,
-2.092982053756714,
1.0433310270309448,
-2.7839748859405518,
-0.941690981388092,
0.499644... | [
-731783.125
] | [
-32.776573181152344,
-31.98509407043457,
20.024703979492188,
-5.784609317779541,
-5.416600227355957,
24.844942092895508,
-53.930816650390625,
19.58937644958496,
7.764921188354492,
-7.055568695068359,
25.626794815063477,
-9.795538902282715,
60.886661529541016,
-51.89825439453125,
9.307958... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-2.097562074661255,
2.2973759174346924,
6.300182819366455,
0.03513599932193756,
2.8843889236450195,
-5.101184844970703,
-1.5505889654159546,
3.656172037124634,
-2.8724570274353027,
-0.09246399998664856,
1.0194799900054932,
-0.7703269720077515,
-0.30985501408576965,
2.1691110134124756,
-1... | [
-731839.0625
] | [
24.108524322509766,
-30.862998962402344,
-13.763973236083984,
-6.013702869415283,
-6.349656581878662,
9.464899063110352,
-7.006067752838135,
11.694984436035156,
-11.334075927734375,
-2.4866631031036377,
63.87981414794922,
-21.92934799194336,
3.021749496459961,
-67.11827850341797,
43.3954... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
6.387434959411621,
-0.4337869882583618,
-5.165960788726807,
0.9157660007476807,
0.6876299977302551,
6.207258224487305,
-2.142657995223999,
3.652764081954956,
4.757724761962891,
-0.46165698766708374,
3.069866895675659,
1.7694250345230103,
-1.3755079507827759,
3.0060880184173584,
2.7638289... | [
-731780.6875
] | [
-36.98106002807617,
-9.230819702148438,
15.23664379119873,
23.4143009185791,
-2.322376012802124,
-58.902442932128906,
-3.158970355987549,
15.387665748596191,
36.21080780029297,
-44.65431594848633,
8.144877433776855,
8.97300910949707,
-2.5085108280181885,
7.282938003540039,
-75.1477279663... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-6.710517883300781,
0.4498549997806549,
3.4023540019989014,
5.117424964904785,
1.7494959831237793,
-5.543002128601074,
1.231436014175415,
2.6626169681549072,
-4.433690071105957,
1.0098810195922852,
0.7984730005264282,
-1.5023740530014038,
1.4810819625854492,
1.857043981552124,
-2.2658309... | [
-731832.375
] | [
45.02927017211914,
-13.420795440673828,
11.955610275268555,
-14.072978973388672,
1.4534869194030762,
-4.481975555419922,
10.501455307006836,
7.8133225440979,
-18.337093353271484,
2.2011139392852783,
51.59267044067383,
-44.66693115234375,
-21.364944458007812,
-118.43962860107422,
19.14161... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-0.9543539881706238,
1.0466959476470947,
-4.99601411819458,
3.898822069168091,
4.736217975616455,
1.0747660398483276,
5.099228858947754,
0.8665170073509216,
-0.3318290114402771,
2.4909110069274902,
-0.8250939846038818,
1.2529449462890625,
2.7819650173187256,
0.02029299922287464,
0.198910... | [
-731797.125
] | [
-16.24508285522461,
-11.424330711364746,
32.11992645263672,
2.3515233993530273,
21.110069274902344,
-20.549121856689453,
-18.94486427307129,
-7.713808536529541,
3.317244291305542,
-33.811832427978516,
16.753705978393555,
-98.98706817626953,
1.1075769662857056,
-13.696412086486816,
47.053... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
4.476259231567383,
2.0114500522613525,
-0.11282599717378616,
4.2059760093688965,
-4.202939987182617,
1.1512789726257324,
1.7824970483779907,
-2.406780958175659,
4.33090877532959,
-0.07415500283241272,
-0.784305989742279,
2.644615888595581,
1.2486480474472046,
-0.5149400234222412,
2.98189... | [
-731829.8125
] | [
-46.681583404541016,
10.31038761138916,
-20.27743148803711,
-7.075991153717041,
12.491281509399414,
-5.725076198577881,
15.360906600952148,
-34.0275993347168,
-22.317535400390625,
88.12964630126953,
61.086021423339844,
22.470792770385742,
-52.905433654785156,
-37.235984802246094,
-28.333... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])[C:4](=[C:5]([H:25])[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])[H:24])[H:29])[H:27])[I:1... | [
4.471923828125,
-3.63995099067688,
1.2490400075912476,
-0.6080449819564819,
-2.84322190284729,
1.4699660539627075,
-1.9174649715423584,
-1.4251389503479004,
3.4092159271240234,
-2.2859599590301514,
1.6907589435577393,
1.6702749729156494,
-2.1973190307617188,
0.34706398844718933,
2.032525... | [
-731777.1875
] | [
0.477110356092453,
45.989830017089844,
-11.551738739013672,
-4.826118469238281,
51.40119934082031,
7.089215278625488,
1.4518896341323853,
2.327573299407959,
-59.00796127319336,
15.940661430358887,
-86.36544036865234,
-15.777786254882812,
3.8430538177490234,
52.09278106689453,
-10.9543466... |
[H:31][c:20]1[c:18]([c:22]([c:19]([c:21]([c:23]1[C:10](=[O:1])[O:7][H:25])[H:32])[H:30])[N:4]=[C:17]([C:16]2=[C:15]([C:14](=[C:13]([O:8]2)[H:26])[H:27])[H:28])[N:6]=[N:5][C:12]3=[N:3][N:24]([C:11](=[S:2])[S:9]3)[H:33])[H:29] | [
-3.40277099609375,
-1.8126800060272217,
-3.3056321144104004,
5.452804088592529,
-4.134531021118164,
2.0786750316619873,
2.6791789531707764,
-1.8682570457458496,
0.923380970954895,
-0.6481660008430481,
1.7566699981689453,
1.126863956451416,
2.4424660205841064,
0.29464900493621826,
2.02793... | [
-1151265
] | [
35.67112731933594,
19.05963897705078,
-23.58756446838379,
18.822538375854492,
3.522394895553589,
3.114332437515259,
14.951920509338379,
42.88719177246094,
20.163665771484375,
83.91259765625,
-2.471341133117676,
37.9572639465332,
-27.497642517089844,
29.030784606933594,
-2.840624809265136... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-3.3624379634857178,
-4.87680721282959,
8.124436378479004,
1.8656469583511353,
5.889908790588379,
-4.448200225830078,
4.730828762054443,
4.957733154296875,
-1.441107988357544,
2.288203001022339,
2.2721710205078125,
-1.0903840065002441,
3.265669107437134,
3.1668100357055664,
-0.9167370200... | [
-731780.1875
] | [
21.199312210083008,
19.753358840942383,
-59.30290985107422,
42.90049743652344,
40.14313507080078,
-23.55299949645996,
8.935937881469727,
43.289154052734375,
-1.0470432043075562,
-6.495931148529053,
29.943641662597656,
-26.14426040649414,
-8.654766082763672,
-46.71215057373047,
1.34779238... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])[C:4](=[C:5]([H:25])[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])[H:24])[H:29])[H:27])[I:1... | [
8.93315601348877,
1.6355860233306885,
-0.8990319967269897,
-4.380914211273193,
-4.786931991577148,
0.023754000663757324,
-3.4130489826202393,
-1.5002139806747437,
3.4407958984375,
-0.876721978187561,
-1.568882942199707,
1.3258240222930908,
-2.2037858963012695,
-1.4882060289382935,
1.5130... | [
-731791.9375
] | [
-20.84027671813965,
13.812051773071289,
6.993470668792725,
14.497776985168457,
-9.436387062072754,
-19.363018035888672,
0.08596491068601608,
-19.93581199645996,
10.786213874816895,
24.587078094482422,
-9.191118240356445,
20.560415267944336,
57.74320602416992,
-9.659388542175293,
-36.5108... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-6.8094611167907715,
-6.327663898468018,
1.94365394115448,
6.90165901184082,
4.022266864776611,
-1.4050480127334595,
3.7667200565338135,
5.5980658531188965,
0.395112007856369,
2.0521059036254883,
2.873425006866455,
-0.011020000092685223,
3.1158580780029297,
3.3268260955810547,
0.73232698... | [
-731837.75
] | [
30.34363555908203,
28.30223846435547,
-5.332732200622559,
-12.377314567565918,
-7.568108081817627,
23.748001098632812,
0.40321117639541626,
7.50816011428833,
3.598330020904541,
40.11100387573242,
12.743730545043945,
33.948036193847656,
-41.53363800048828,
-11.519442558288574,
-68.0014343... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-0.4698129892349243,
-8.860733985900879,
-3.4555349349975586,
2.2221570014953613,
7.955060958862305,
2.660490036010742,
1.708196997642517,
4.395871162414551,
4.221602916717529,
-0.07436200231313705,
3.0304360389709473,
1.9477399587631226,
1.1173399686813354,
3.6776039600372314,
2.0130670... | [
-731829.75
] | [
3.2338004112243652,
47.65817642211914,
14.651626586914062,
-6.698465824127197,
-8.732343673706055,
-3.23122239112854,
2.601640462875366,
16.554489135742188,
-2.2971973419189453,
56.81757354736328,
52.515193939208984,
-13.390658378601074,
-27.435579299926758,
-18.779870986938477,
-14.9862... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])[C:4](=[C:5]([H:25])[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])[H:24])[H:29])[H:27])[I:1... | [
4.634825229644775,
-0.510591983795166,
3.5553810596466064,
-0.18029600381851196,
-2.5323119163513184,
-2.7067670822143555,
3.557220935821533,
-0.6086519956588745,
-1.289594054222107,
0.0940610021352768,
-0.00979200005531311,
-0.8941969871520996,
1.3249820470809937,
-0.5442550182342529,
-... | [
-731777.6875
] | [
-31.861326217651367,
22.90934181213379,
-15.375590324401855,
27.427518844604492,
7.46243953704834,
-41.86410903930664,
13.354033470153809,
-32.422019958496094,
-21.3445987701416,
46.48488235473633,
3.016148805618286,
36.30714416503906,
-55.56539535522461,
18.317556381225586,
-88.04975128... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-0.023791000247001648,
-0.8589040040969849,
-7.6584930419921875,
1.3263219594955444,
4.384315013885498,
2.3493149280548096,
1.0960630178451538,
3.1762239933013916,
4.878330230712891,
-0.9155139923095703,
0.6794319748878479,
3.2261788845062256,
-0.17115600407123566,
1.2861579656600952,
4.... | [
-731835.9375
] | [
11.737900733947754,
-6.0448174476623535,
46.34004592895508,
-8.736306190490723,
-1.465222954750061,
11.4387845993042,
-13.026296615600586,
-5.475519180297852,
15.81175708770752,
23.54178237915039,
12.352949142456055,
28.909765243530273,
-40.92919921875,
-16.92616844177246,
-47.3334312438... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-6.401198863983154,
1.3104009628295898,
3.3912250995635986,
4.390787124633789,
2.6309409141540527,
-5.720993995666504,
0.2873989939689636,
1.5562829971313477,
-4.38591194152832,
1.5057580471038818,
0.29842299222946167,
-1.459143042564392,
1.268651008605957,
1.331686019897461,
-2.27556204... | [
-731805.1875
] | [
28.921756744384766,
-16.782854080200195,
6.341615676879883,
-23.0416259765625,
11.052745819091797,
-23.72338104248047,
30.3953857421875,
30.128944396972656,
-11.327569961547852,
-12.950139045715332,
65.37272644042969,
10.148130416870117,
25.26422119140625,
-30.36841583251953,
-3.49239945... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
5.678664207458496,
-0.9428399801254272,
-0.3633289933204651,
0.08570399880409241,
5.608136177062988,
-3.7805309295654297,
-1.3156039714813232,
5.485660076141357,
-0.2879739999771118,
-0.6623219847679138,
2.2015960216522217,
0.30229100584983826,
-1.4146029949188232,
3.223491907119751,
-0.... | [
-731794.6875
] | [
-26.376270294189453,
-12.26171588897705,
28.72623634338379,
5.0807013511657715,
-69.44149017333984,
3.365610361099243,
14.391088485717773,
-16.9122257232666,
11.214648246765137,
-20.90403938293457,
48.74174118041992,
-22.338531494140625,
101.05626678466797,
-45.64320373535156,
-16.442794... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
3.7488620281219482,
-0.8505120277404785,
3.013899087905884,
1.309412956237793,
-3.437330961227417,
-2.048048973083496,
3.808806896209717,
-0.04784899950027466,
-0.3779439926147461,
0.4646269977092743,
0.23926499485969543,
-1.1933209896087646,
1.4723589420318604,
-0.5022860169410706,
-0.6... | [
-731836.75
] | [
-29.485456466674805,
36.4565315246582,
3.481332302093506,
8.199361801147461,
-8.809478759765625,
15.877503395080566,
6.465854167938232,
8.100706100463867,
-12.823516845703125,
32.624908447265625,
-51.66545486450195,
50.140811920166016,
-16.60967254638672,
20.9543399810791,
-39.5556945800... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
7.016794204711914,
-1.777534008026123,
5.394528865814209,
-3.436171054840088,
4.989828109741211,
-0.3387190103530884,
-4.6951680183410645,
0.8765779733657837,
0.5437800288200378,
-1.6786110401153564,
1.2282840013504028,
-0.4045970141887665,
-2.6312830448150635,
1.9367640018463135,
0.2550... | [
-731778.5625
] | [
-15.444472312927246,
1.0113061666488647,
-52.01799392700195,
-10.92868423461914,
-5.288193702697754,
-45.04325866699219,
5.635239601135254,
-23.940237045288086,
-35.28635025024414,
12.346738815307617,
39.373939514160156,
51.47559356689453,
22.4870662689209,
-7.6481733322143555,
-43.74031... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-0.6815400123596191,
-6.66827917098999,
-5.533462047576904,
-1.2049230337142944,
5.783233165740967,
0.43542200326919556,
-1.5527399778366089,
4.03394079208374,
4.884893894195557,
0.5283300280570984,
1.8604220151901245,
3.2212939262390137,
0.23222899436950684,
3.1586270332336426,
3.506170... | [
-731840.9375
] | [
14.40461540222168,
36.048866271972656,
34.02180480957031,
-3.3972504138946533,
5.127309799194336,
-12.843947410583496,
-1.4450082778930664,
1.2365421056747437,
-2.6534974575042725,
5.394728183746338,
47.267539978027344,
13.043235778808594,
-30.547943115234375,
-47.22133255004883,
-17.377... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-3.4727799892425537,
3.515415906906128,
-4.850550174713135,
6.304562091827393,
-1.8338290452957153,
-0.7573429942131042,
2.477297067642212,
0.40326499938964844,
-0.8964539766311646,
1.2888940572738647,
-0.9140920042991638,
1.664692997932434,
2.523689031600952,
-1.078861951828003,
1.09894... | [
-731771.5625
] | [
-2.9563064575195312,
-15.147278785705566,
33.57109832763672,
44.82615661621094,
5.899947166442871,
-22.26481056213379,
-7.832673072814941,
-17.517335891723633,
36.00279998779297,
37.724449157714844,
-7.981318950653076,
-11.15467357635498,
-15.314523696899414,
-3.513935089111328,
6.545339... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
2.111285924911499,
0.32405900955200195,
9.113450050354004,
1.9546749591827393,
5.0867180824279785,
-1.8155709505081177,
-1.0668540000915527,
3.926419973373413,
-4.416128158569336,
-0.39485299587249756,
0.9716799855232239,
-2.5711119174957275,
-1.0257060527801514,
1.958961009979248,
-3.21... | [
-731771.625
] | [
-5.84206485748291,
-29.18183708190918,
-49.70131301879883,
5.1833577156066895,
25.132205963134766,
21.536819458007812,
28.895238876342773,
22.661508560180664,
-22.8406982421875,
-38.37676239013672,
-38.882667541503906,
2.275679588317871,
20.586957931518555,
-59.55085372924805,
41.6600341... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
8.218305587768555,
4.782998085021973,
2.6282548904418945,
-1.7171800136566162,
-1.582993984222412,
-4.175858974456787,
-2.734935998916626,
1.7054469585418701,
-1.0848380327224731,
-2.709252119064331,
-1.1293439865112305,
0.12888799607753754,
-2.4174180030822754,
-0.6370670199394226,
-1.1... | [
-731832.375
] | [
-35.96720886230469,
-27.508493423461914,
-2.7201015949249268,
13.80164909362793,
24.148759841918945,
6.022715091705322,
-30.612720489501953,
12.694199562072754,
-12.953802108764648,
25.377777099609375,
9.287230491638184,
-61.14651107788086,
-28.230878829956055,
-15.798173904418945,
63.51... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
3.862678050994873,
0.2811279892921448,
8.650346755981445,
-5.498239994049072,
0.5968790054321289,
-2.5004000663757324,
-1.5787099599838257,
0.7986819744110107,
-3.6968839168548584,
0.18659499287605286,
-0.6790270209312439,
-1.998304009437561,
-1.1753740310668945,
-0.8349660038948059,
-1.... | [
-731792.125
] | [
-8.581772804260254,
17.081912994384766,
-49.844581604003906,
3.9565298557281494,
11.405990600585938,
-10.974674224853516,
34.98386001586914,
-4.180214881896973,
-7.309866905212402,
-69.06905364990234,
-56.45366287231445,
30.226882934570312,
51.256317138671875,
30.137985229492188,
-9.3469... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-6.9250922203063965,
-3.7762880325317383,
1.4913389682769775,
5.984226226806641,
-1.0249660015106201,
2.971824884414673,
3.2177679538726807,
-0.34676599502563477,
2.919358015060425,
2.671586036682129,
1.8594249486923218,
0.31374698877334595,
3.2880311012268066,
0.7966529726982117,
0.9741... | [
-731773.5
] | [
37.54689025878906,
49.33702087402344,
-11.275383949279785,
-0.22392214834690094,
7.60906982421875,
-8.440313339233398,
9.321577072143555,
-29.3803768157959,
39.60651779174805,
34.89754104614258,
-88.44235229492188,
-6.293915748596191,
-4.966216087341309,
89.16154479980469,
-22.5334415435... |
[H:34][c:12]1[c:10]([c:14]([c:11]([c:13]([c:15]1[C@@:25]([H:54])([C:23]([H:50])([H:51])[C:8](=[O:2])[N:16]([H:36])[O:5][H:30])[C:24]([H:52])([H:53])[C:22]([H:48])([H:49])[O:6][H:31])[H:35])[H:33])[Cl:4])[H:32].[H:61][C@@:29]([C:9](=[O:3])[N:17]([H:37])[C:20]([H:42])([H:43])[H:44])([C@@:28]([H:60])([C:26]([H:55])([H:56]... | [
-3.6984341144561768,
3.398092031478882,
3.512213945388794,
3.5336380004882812,
-6.103798866271973,
-0.9716119766235352,
-0.21845899522304535,
0.8801900148391724,
1.2005579471588135,
-0.2325800061225891,
1.1830650568008423,
-3.9046809673309326,
3.3658249378204346,
-7.232306957244873,
1.48... | [
-1118186.625
] | [
7.2428693771362305,
-2.0895791053771973,
-4.9439592361450195,
-0.957105815410614,
4.1053466796875,
-0.6039351224899292,
-11.948911666870117,
4.27689266204834,
-4.889270782470703,
1.8357577323913574,
-6.140035629272461,
1.9982317686080933,
-15.280783653259277,
23.565336227416992,
6.056889... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
1.6379270553588867,
3.605281114578247,
3.2914280891418457,
-1.2519199848175049,
0.9636620283126831,
5.726426124572754,
-1.0149719715118408,
1.475335955619812,
2.333261013031006,
0.049320999532938004,
-0.7162629961967468,
0.7160030007362366,
-0.11668600142002106,
-0.9065409898757935,
2.05... | [
-731793.25
] | [
1.1187177896499634,
-1.5925387144088745,
-26.435274124145508,
-1.6540460586547852,
-6.1053571701049805,
8.331991195678711,
-25.811250686645508,
-24.856794357299805,
-23.174264907836914,
-16.326725006103516,
-4.407871246337891,
45.270259857177734,
-33.09431838989258,
52.29217529296875,
-4... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
2.6396079063415527,
5.478993892669678,
2.8433189392089844,
0.3500789999961853,
1.5019079446792603,
5.175052165985107,
-1.22422194480896,
0.8651570081710815,
1.5205249786376953,
-0.1857289969921112,
-1.7204430103302002,
0.685932993888855,
0.5205159783363342,
-0.7380030155181885,
1.3622369... | [
-731832.3125
] | [
-11.145326614379883,
-29.042612075805664,
-38.72366714477539,
-19.94843292236328,
-0.9638436436653137,
-11.988546371459961,
-14.113319396972656,
-0.8193952441215515,
19.85593605041504,
25.736101150512695,
39.36612319946289,
32.89092254638672,
-34.023555755615234,
-59.30171203613281,
-23.... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])/[C:4](=[C:5](\[H:25])/[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])/[H:24])[H:29])[H:27])... | [
-3.2087790966033936,
5.070710182189941,
-4.998600006103516,
6.026584148406982,
-3.3364109992980957,
1.537680983543396,
3.7654271125793457,
-1.2915929555892944,
-1.3991459608078003,
2.088114023208618,
-0.32862600684165955,
1.7997479438781738,
2.918194055557251,
-0.3194569945335388,
0.6830... | [
-731832.8125
] | [
11.395787239074707,
-24.298799514770508,
36.6787223815918,
-9.935707092285156,
2.659759759902954,
4.095012187957764,
1.9798526763916016,
4.472071647644043,
5.340234756469727,
47.276432037353516,
22.74506187438965,
-60.463340759277344,
-50.475589752197266,
-20.303821563720703,
59.10745620... |
[H:28][c:8]1[c:6]([c:10]([c:7]([c:9]([c:11]1[C:14]([H:34])([H:35])[C:16]([H:38])([H:39])[C:18]([H:42])([H:43])[C:17]([H:40])([H:41])[C:15]([H:36])([H:37])[C:13]([H:32])([H:33])[C:4](=[C:5]([H:25])[C@:21]([H:47])([C@:20]([H:46])([C:19]([H:44])([H:45])[O:2][H:22])[N:12]([H:30])[H:31])[O:3][H:23])[H:24])[H:29])[H:27])[I:1... | [
-0.13141900300979614,
-7.593339920043945,
-4.303242206573486,
1.7742270231246948,
7.639869213104248,
1.335582971572876,
2.828655958175659,
3.9146389961242676,
1.95802903175354,
-0.5726730227470398,
2.990140914916992,
2.073638916015625,
0.6697329878807068,
3.20707106590271,
1.510377049446... | [
-731771.6875
] | [
12.393868446350098,
34.455326080322266,
33.057586669921875,
-46.826663970947266,
46.148258209228516,
13.238005638122559,
10.711470603942871,
-4.833293914794922,
79.27821350097656,
86.16338348388672,
41.389461517333984,
39.260562896728516,
-95.81644439697266,
-63.0433464050293,
-35.714408... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-1.9197720289230347,
3.424362897872925,
-0.1887039989233017,
2.9084959030151367,
0.15722599625587463,
-1.4340120553970337,
1.3312640190124512,
-2.2757151126861572,
2.0899620056152344,
1.074180006980896,
2.528954029083252,
-0.9870569705963135,
-0.7402160167694092,
-0.49352899193763733,
2.... | [
-959824.5625
] | [
73.08641815185547,
-125.25213623046875,
101.67709350585938,
-13.244547843933105,
28.114423751831055,
-6.933633327484131,
24.80742073059082,
32.21388626098633,
-27.21541404724121,
4.409935474395752,
33.639991760253906,
-26.896305084228516,
8.612931251525879,
-4.277581214904785,
-14.078156... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-2.232729911804199,
2.57635498046875,
-0.44854599237442017,
3.1815319061279297,
1.2515959739685059,
-0.8593220114707947,
2.039546012878418,
-0.5316330194473267,
3.156538963317871,
0.6932590007781982,
1.5821330547332764,
-2.005841016769409,
-0.9357920289039612,
-0.6254220008850098,
2.7867... | [
-959820.625
] | [
43.53788375854492,
-140.2552490234375,
29.552663803100586,
-34.88084411621094,
-46.03218460083008,
46.86711120605469,
-34.72150421142578,
-3.7895188331604004,
-19.825313568115234,
-14.211556434631348,
-28.875497817993164,
22.452314376831055,
4.613331317901611,
1.0713715553283691,
-3.1353... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-0.43206098675727844,
-2.036550998687744,
-1.9360690116882324,
0.5808579921722412,
3.62709903717041,
1.7160849571228027,
0.8119530081748962,
-0.7242940068244934,
3.3126800060272217,
0.042711999267339706,
3.0709609985351562,
-1.0806950330734253,
1.183912992477417,
-2.0909879207611084,
0.7... | [
-959833
] | [
111.9937973022461,
202.52027893066406,
20.62146759033203,
-3.3965981006622314,
-32.01188278198242,
5.629495620727539,
-1.9901812076568604,
30.59819793701172,
-19.863155364990234,
10.11076831817627,
-26.823619842529297,
18.732023239135742,
-1.2225826978683472,
18.630126953125,
-0.66091734... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-2.22167706489563,
-1.5018479824066162,
2.4444210529327393,
-0.5686960220336914,
2.9518439769744873,
-1.0392160415649414,
3.629534959793091,
1.0426779985427856,
-0.6927139759063721,
-2.074187994003296,
1.266389012336731,
0.6435660123825073,
2.9637749195098877,
-1.1573270559310913,
1.1153... | [
-959829.1875
] | [
238.58877563476562,
50.80519485473633,
-48.83599090576172,
22.46959686279297,
-18.720924377441406,
10.648653030395508,
-43.74557876586914,
6.3075056076049805,
7.8334221839904785,
12.558396339416504,
-10.488343238830566,
6.65695858001709,
-17.328054428100586,
16.265405654907227,
-3.972703... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-1.5897929668426514,
3.515043020248413,
0.04103099927306175,
3.5395150184631348,
1.1461549997329712,
0.15735000371932983,
1.0677410364151,
-2.2081100940704346,
2.311018943786621,
1.3657259941101074,
2.5679290294647217,
-1.0536760091781616,
-1.598505973815918,
-1.3310480117797852,
1.54397... | [
-959831.625
] | [
22.720054626464844,
-234.52931213378906,
-25.922161102294922,
-30.573184967041016,
-23.680753707885742,
17.413711547851562,
12.140623092651367,
34.795623779296875,
-25.672658920288086,
-7.1163716316223145,
-15.430484771728516,
4.636696815490723,
16.113370895385742,
6.741053581237793,
-10... |
[H:22][C:5](=[O:1])[N:10]1[C:18]([C:16]([N:9]([C:17]([C:19]1([H:43])[H:44])([H:39])[H:40])[H:24])([H:37])[H:38])([H:41])[H:42].[H:47][C@@:21]([C:7](=[O:3])[N:8]([H:23])[C:14]([H:32])([H:33])[H:34])([C:20]([H:45])([H:46])[C:15]([H:35])([H:36])[S:4][C:12]([H:26])([H:27])[H:28])[N:11]([H:25])[C:6](=[O:2])[C:13]([H:29])([H... | [
-6.468763828277588,
-0.5795789957046509,
3.4479780197143555,
5.901523113250732,
0.1628039926290512,
-1.229254961013794,
2.5351510047912598,
-2.892580986022949,
-1.4847840070724487,
-0.8079490065574646,
-0.2682119905948639,
0.07093200087547302,
-5.320433139801025,
-0.445499986410141,
3.04... | [
-849598.4375
] | [
13.832740783691406,
-0.3688353896141052,
-2.8823704719543457,
1.7721478939056396,
-7.677273273468018,
3.2639119625091553,
0.6215409636497498,
3.419250965118408,
8.399957656860352,
-0.9658820629119873,
3.655759334564209,
1.4674179553985596,
-45.38330078125,
31.38070297241211,
-16.19537162... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-3.244784116744995,
0.5215550065040588,
0.18415600061416626,
2.167746067047119,
1.0200610160827637,
-2.0952250957489014,
3.0830628871917725,
-0.8897969722747803,
1.9749189615249634,
-0.5008599758148193,
2.0739879608154297,
-1.4663629531860352,
0.6661509871482849,
-0.31628599762916565,
3.... | [
-959837.8125
] | [
179.665771484375,
51.575904846191406,
118.66354370117188,
-13.937363624572754,
-6.002896308898926,
37.61561965942383,
-3.4232921600341797,
8.201997756958008,
-13.559896469116211,
2.7699618339538574,
-6.691134929656982,
13.685296058654785,
-3.395010471343994,
3.129394769668579,
-16.185497... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-2.956305980682373,
2.2543270587921143,
0.6722409725189209,
2.9326329231262207,
2.1550240516662598,
-0.5993360280990601,
2.529913902282715,
-1.7445319890975952,
1.7211320400238037,
-0.08741900324821472,
2.918131113052368,
-0.6587039828300476,
-0.2975339889526367,
-1.9355980157852173,
1.8... | [
-959828.3125
] | [
129.414794921875,
-179.46495056152344,
-4.772704601287842,
-14.170602798461914,
-25.98152732849121,
11.533432960510254,
28.66476821899414,
-22.021406173706055,
8.298789024353027,
39.772705078125,
-40.501564025878906,
8.863728523254395,
17.832128524780273,
23.061368942260742,
-19.60392761... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
1.495669960975647,
4.221936225891113,
0.7624340057373047,
-0.9481059908866882,
-2.3500020503997803,
1.4666379690170288,
2.3546040058135986,
-0.9726799726486206,
-1.4171030521392822,
-1.7433799505233765,
0.3167229890823364,
2.4865779876708984,
2.0153439044952393,
1.937904953956604,
-1.223... | [
-959833.6875
] | [
-144.47262573242188,
-173.1390838623047,
64.24675750732422,
12.93832778930664,
20.134225845336914,
-8.85097885131836,
-24.352909088134766,
3.991291046142578,
17.204761505126953,
12.74669361114502,
-1.1398988962173462,
-4.747949123382568,
-10.44031810760498,
-21.923723220825195,
16.119981... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-0.07077500224113464,
3.812143087387085,
1.6944259405136108,
2.8048830032348633,
-1.564092993736267,
-0.37118300795555115,
-0.5325189828872681,
-1.669625997543335,
2.4724879264831543,
2.2639739513397217,
1.220903992652893,
-1.9565600156784058,
-2.087507963180542,
0.8684300184249878,
1.60... | [
-959812.375
] | [
26.31582260131836,
-120.19993591308594,
-193.14344787597656,
29.69533348083496,
11.73095989227295,
-44.72362518310547,
23.148021697998047,
38.47206497192383,
-36.00994873046875,
-25.00507926940918,
-26.027963638305664,
39.90961837768555,
38.542415618896484,
-0.16957122087478638,
-7.35779... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-2.9798319339752197,
1.2201650142669678,
0.3314259946346283,
2.3068718910217285,
-0.9699220061302185,
2.727742910385132,
2.6456449031829834,
2.774730920791626,
0.13091999292373657,
-0.1657640039920807,
-2.0620460510253906,
1.6007490158081055,
0.33153000473976135,
2.314099073410034,
-1.68... | [
-959830
] | [
177.95347595214844,
-143.31396484375,
-98.02043914794922,
-6.039373397827148,
15.10816764831543,
-15.931742668151855,
-1.959412693977356,
-12.933948516845703,
3.288860321044922,
2.492310047149658,
7.8215508460998535,
-2.4121806621551514,
3.263563394546509,
-13.586202621459961,
22.6708526... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-0.856194019317627,
3.831010103225708,
-0.7153080105781555,
0.24907700717449188,
0.1337510049343109,
3.5791099071502686,
1.0430020093917847,
-2.723043918609619,
0.06347600370645523,
0.27627599239349365,
2.616128921508789,
2.1569929122924805,
1.3301290273666382,
-0.6971049904823303,
-2.07... | [
-959838.875
] | [
138.44439697265625,
-143.34194946289062,
-30.240495681762695,
-0.09927337616682053,
-3.418429136276245,
-32.12788009643555,
1.0650759935379028,
14.131552696228027,
12.749135971069336,
1.7269716262817383,
7.061030864715576,
-5.336022853851318,
-3.263014316558838,
-0.4408349096775055,
7.79... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-1.768658995628357,
-1.493101954460144,
2.7438158988952637,
2.335314989089966,
3.2637550830841064,
0.1285019963979721,
2.397123098373413,
-1.0379070043563843,
-1.4042919874191284,
-0.13691900670528412,
3.181226968765259,
1.6210139989852905,
-0.16245199739933014,
-2.002387046813965,
-0.21... | [
-959844.5
] | [
31.77944564819336,
158.50302124023438,
-103.80180358886719,
-9.616954803466797,
-31.209386825561523,
2.3391611576080322,
-15.873522758483887,
23.413145065307617,
22.544132232666016,
0.052165452390909195,
-7.366875171661377,
-1.5705618858337402,
9.448444366455078,
19.70958709716797,
5.885... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-0.5732589960098267,
2.928617000579834,
3.015507936477661,
0.13380500674247742,
-2.558182954788208,
1.1342500448226929,
2.855825901031494,
-0.11873000115156174,
-1.5840710401535034,
-1.5475870370864868,
-0.21573199331760406,
2.153795003890991,
2.1113340854644775,
2.578486919403076,
-0.82... | [
-959829.4375
] | [
11.35515308380127,
-26.447481155395508,
-164.80331420898438,
-3.245899200439453,
60.99445343017578,
-39.585567474365234,
-16.7602481842041,
-5.49082088470459,
12.91923999786377,
17.539518356323242,
1.0094894170761108,
-22.1677188873291,
-0.3176921308040619,
-2.7557640075683594,
2.0160877... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-0.8343690037727356,
-2.894170045852661,
1.8721940517425537,
3.398042917251587,
0.47800499200820923,
-0.6964470148086548,
0.6797400116920471,
3.8606209754943848,
0.8634849786758423,
1.7250640392303467,
-1.799085021018982,
-0.34467199444770813,
-1.9155420064926147,
2.222407102584839,
1.19... | [
-959817
] | [
-28.85187339782715,
221.36737060546875,
-116.13237762451172,
-45.78976058959961,
23.395429611206055,
29.686433792114258,
2.977351188659668,
-47.7110595703125,
-19.045061111450195,
-16.815149307250977,
20.352977752685547,
10.59156608581543,
35.43531036376953,
-10.486331939697266,
-13.9765... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-2.665044069290161,
0.6278539896011353,
-1.5806540250778198,
1.7715810537338257,
-0.948307991027832,
3.214648962020874,
3.412137031555176,
0.14665499329566956,
-0.9359189867973328,
-1.1712019443511963,
0.4119400084018707,
2.919153928756714,
1.0773019790649414,
2.0698800086975098,
-1.7258... | [
-959794.6875
] | [
135.45050048828125,
88.81648254394531,
213.90650939941406,
-17.503463745117188,
5.122562885284424,
-35.72743606567383,
-59.469478607177734,
23.772802352905273,
40.1308708190918,
34.484622955322266,
-18.222265243530273,
-6.81640625,
-4.117180347442627,
-11.240058898925781,
12.208534240722... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-2.869486093521118,
2.181978940963745,
-0.13022899627685547,
2.9599130153656006,
2.4554429054260254,
0.4421299993991852,
2.5898211002349854,
-2.096472978591919,
0.3655880093574524,
0.1945679932832718,
3.200408935546875,
0.8501449823379517,
-0.43684300780296326,
-2.3122920989990234,
0.572... | [
-959833.875
] | [
135.18862915039062,
-170.83123779296875,
98.26229858398438,
-21.201677322387695,
-29.966289520263672,
3.796748638153076,
-22.169519424438477,
29.729660034179688,
2.482323169708252,
-3.115910768508911,
-17.323453903198242,
0.4183659553527832,
14.519283294677734,
18.20989990234375,
-0.4434... |
[H:38][c:18]1[c:17]([c:20]([c:19]([c:22]2[c:21]1[O:8][C:15]3=[C:16]2[N:7]=[C:14]([N:23]([C:10]3=[O:1])[H:40])[C:29]([H:49])([H:50])[N:25]4[C:31]([C@@:33]([C:32]([C:30]4([H:51])[H:52])([H:55])[H:56])([H:57])[O:9][H:36])([H:53])[H:54])[H:39])[Br:6])[H:37].[H:60][C@@:35]([C:13](=[O:4])[N:24]([H:41])[C:28]([H:46])([H:47])[... | [
1.3127069473266602,
2.2589640617370605,
-1.3079849481582642,
-3.016395092010498,
-1.0527650117874146,
-2.922780990600586,
2.2544450759887695,
-1.096261978149414,
-1.6842609643936157,
-0.7240260243415833,
-1.2672920227050781,
-5.079802989959717,
1.3834960460662842,
-2.877671957015991,
-0.... | [
-2653099
] | [
-3.0853757858276367,
-3.0535969734191895,
-10.506884574890137,
8.980124473571777,
2.417606830596924,
0.013668959029018879,
9.274460792541504,
16.99185562133789,
-1.533590316772461,
5.407499313354492,
6.067627906799316,
7.445097923278809,
-2.4842641353607178,
-0.4546995162963867,
-4.15935... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-2.9732980728149414,
2.3713409900665283,
1.1153240203857422,
2.621872901916504,
-1.658208966255188,
-0.8728389739990234,
2.68784499168396,
0.8988519906997681,
2.749437093734741,
0.10081399977207184,
-0.803309977054596,
-2.0886619091033936,
0.08201999962329865,
2.5627779960632324,
2.17514... | [
-959807.0625
] | [
173.75535583496094,
-164.02407836914062,
-150.60708618164062,
-3.6395254135131836,
16.962848663330078,
16.313222885131836,
-35.71481704711914,
27.024538040161133,
-15.766563415527344,
2.372494697570801,
-0.8701222538948059,
22.10135269165039,
4.573997497558594,
-23.96738624572754,
-8.755... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-1.2472079992294312,
-1.8476730585098267,
-1.5696760416030884,
1.8464230298995972,
-0.17836199700832367,
3.330034017562866,
2.718437910079956,
2.7272539138793945,
-0.2180040031671524,
-0.5814759731292725,
-1.2100290060043335,
2.2326650619506836,
-0.2684069871902466,
2.497529983520508,
-1... | [
-959820.375
] | [
-2.2826058864593506,
163.58901977539062,
125.95083618164062,
12.490077018737793,
30.10227394104004,
-43.81492233276367,
27.556049346923828,
12.280217170715332,
-7.508326053619385,
-20.467863082885742,
-31.445058822631836,
21.25048065185547,
39.938514709472656,
-2.364023208618164,
5.87886... |
[H:39][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[C:30]([H:53])([H:54])[N:26]([H:45])[C:12]2=[N:6][N:24]([C:11](=[N:5]2)[C:16]3=[C:15]([C:14](=[C:13]([O:7]3)[H:34])[H:35])[H:36])[H:43])[H:40])[H:38])[Cl:4])[H:37].[H:59][C@@:33]([C:10](=[O:3])[N:25]([H:44])[C:29]([H:50])([H:51])[H:52])([C:32]([H:57])([H:58])[C:31]([H:55]... | [
-2.915026903152466,
-0.8980240225791931,
4.294206142425537,
-3.563560962677002,
4.890718936920166,
3.3642210960388184,
-2.189038038253784,
0.12638899683952332,
-0.289110004901886,
-2.350071907043457,
-3.295130968093872,
0.34145501255989075,
5.719130039215088,
-0.9063670039176941,
-1.9606... | [
-1230116
] | [
3.774538278579712,
0.1501486599445343,
1.072147011756897,
7.459434509277344,
-5.517019271850586,
14.977249145507812,
-1.106866717338562,
1.3764939308166504,
11.264652252197266,
6.194225311279297,
0.626374363899231,
-1.7482298612594604,
-14.950124740600586,
-12.097137451171875,
6.59351730... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
3.8409841060638428,
1.7068209648132324,
2.1514320373535156,
0.931734025478363,
-1.7329659461975098,
-1.5277140140533447,
-2.754157066345215,
0.012095999903976917,
0.5520899891853333,
2.957102060317993,
-0.016222000122070312,
-0.40974798798561096,
-1.4897739887237549,
2.284459114074707,
1... | [
-959831.3125
] | [
-235.51107788085938,
39.833839416503906,
-53.60720443725586,
-11.660435676574707,
17.479333877563477,
23.013816833496094,
18.216815948486328,
-2.0951595306396484,
-8.114426612854004,
-12.92691421508789,
6.541867733001709,
3.624680280685425,
6.707280158996582,
-18.049850463867188,
-15.820... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-2.9761340618133545,
1.952430009841919,
0.06036499887704849,
0.7547119855880737,
-2.065253973007202,
2.2233290672302246,
3.7547008991241455,
1.2450460195541382,
0.8846169710159302,
-1.631296992301941,
-1.0758179426193237,
0.9953380227088928,
1.9726979732513428,
2.6851859092712402,
-0.934... | [
-959832.875
] | [
207.13162231445312,
-48.08338165283203,
-83.81422424316406,
17.978750228881836,
25.852218627929688,
-2.989696741104126,
-38.122074127197266,
-25.492938995361328,
-5.364058017730713,
16.772624969482422,
12.954401969909668,
-7.274621963500977,
-9.333455085754395,
-18.602176666259766,
7.663... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
1.775344967842102,
-1.8126959800720215,
-2.2830588817596436,
1.9007079601287842,
0.08080700039863586,
3.2999680042266846,
-0.8822950124740601,
3.346935987472534,
1.5766710042953491,
2.169529914855957,
-1.572464942932129,
0.950842022895813,
-1.3085410594940186,
2.262507915496826,
-1.06350... | [
-959834.5625
] | [
-157.76614379882812,
136.84632873535156,
87.06815338134766,
-43.03845977783203,
13.891144752502441,
-35.507408142089844,
13.316863059997559,
-35.15617752075195,
6.964976787567139,
-17.036808013916016,
18.025257110595703,
-4.226561546325684,
6.893187046051025,
-5.854804039001465,
6.236186... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
2.1601550579071045,
-0.6165580153465271,
3.4955129623413086,
-2.2011120319366455,
-0.4665389955043793,
-0.551826000213623,
0.08992899954319,
3.3333580493927,
-0.9565820097923279,
-0.27004799246788025,
-2.0820119380950928,
1.3061399459838867,
2.593595027923584,
2.443824052810669,
0.125410... | [
-959830.375
] | [
14.172252655029297,
19.19150161743164,
-157.2830047607422,
25.287174224853516,
-5.664905548095703,
23.924373626708984,
-11.078248023986816,
-22.737804412841797,
20.771677017211914,
7.196793079376221,
38.549129486083984,
-24.28375816345215,
-15.806299209594727,
-5.898048400878906,
-4.2755... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
2.6948819160461426,
2.0048019886016846,
2.9901390075683594,
1.9267990589141846,
-1.708480954170227,
-1.1481349468231201,
-1.7473130226135254,
1.2367240190505981,
-1.674373984336853,
2.7494640350341797,
-0.7660999894142151,
1.330875039100647,
-1.9760570526123047,
2.1625730991363525,
1.189... | [
-959821.875
] | [
-177.70553588867188,
-68.73420715332031,
-39.7081298828125,
-44.23019790649414,
59.744380950927734,
1.053226113319397,
29.398937225341797,
-23.46721649169922,
6.635451316833496,
-41.39805221557617,
5.022347927093506,
-3.6863179206848145,
27.200117111206055,
-19.390094757080078,
-29.02030... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
2.8393330574035645,
3.1862149238586426,
0.5888029932975769,
1.236636996269226,
-1.5806549787521362,
-1.492455005645752,
-2.706254005432129,
-0.04180699959397316,
0.27966800332069397,
3.0934228897094727,
-0.3948499858379364,
0.2349179983139038,
-1.4231810569763184,
1.884559988975525,
2.24... | [
-959828.1875
] | [
-88.32154083251953,
-150.8876953125,
135.6533203125,
-28.69034194946289,
28.337324142456055,
27.68821144104004,
5.44950008392334,
2.336151599884033,
-7.864813327789307,
-16.245386123657227,
8.772306442260742,
10.587151527404785,
-7.200069427490234,
-5.049088478088379,
-4.793605804443359,... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-2.1100680828094482,
3.311458110809326,
1.2467130422592163,
3.517133951187134,
-0.9491459727287292,
0.8978080153465271,
-0.06335099786520004,
-1.2460349798202515,
-1.9388129711151123,
2.4204869270324707,
1.1184099912643433,
2.7820119857788086,
-1.7740789651870728,
0.743183970451355,
-0.7... | [
-959842.625
] | [
144.1166229248047,
-115.04534149169922,
52.20927810668945,
-36.94008255004883,
8.540983200073242,
-4.429990291595459,
13.99328899383545,
7.621987819671631,
21.6835880279541,
-8.776395797729492,
-8.084503173828125,
-21.284624099731445,
11.150908470153809,
3.141132116317749,
6.425980567932... |
[H:39][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[C:30]([H:53])([H:54])[N:26]([H:45])[C:12]2=[N:6][N:24]([C:11](=[N:5]2)[C:16]3=[C:15]([C:14](=[C:13]([O:7]3)[H:34])[H:35])[H:36])[H:43])[H:40])[H:38])[Cl:4])[H:37].[H:59][C@@:33]([C:10](=[O:3])[N:25]([H:44])[C:29]([H:50])([H:51])[H:52])([C:32]([H:57])([H:58])[C:31]([H:55]... | [
-2.0612640380859375,
-0.5157430171966553,
4.539534091949463,
-6.719236850738525,
0.4815079867839813,
1.2061820030212402,
-1.2505899667739868,
-1.8904969692230225,
0.007788000162690878,
1.071274995803833,
-3.045825958251953,
2.3976149559020996,
4.253705978393555,
3.394289970397949,
-2.554... | [
-1230116
] | [
1.807992935180664,
3.93428373336792,
-0.46942147612571716,
3.641899585723877,
10.72441577911377,
14.14298152923584,
-5.430804252624512,
5.50634241104126,
7.944738864898682,
3.506411075592041,
4.556350231170654,
-2.810061454772949,
-0.27543777227401733,
-13.883837699890137,
15.61837196350... |
[H:39][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[C:30]([H:53])([H:54])[N:26]([H:45])[C:12]2=[N:6][N:24]([C:11](=[N:5]2)[C:16]3=[C:15]([C:14](=[C:13]([O:7]3)[H:34])[H:35])[H:36])[H:43])[H:40])[H:38])[Cl:4])[H:37].[H:59][C@@:33]([C:10](=[O:3])[N:25]([H:44])[C:29]([H:50])([H:51])[H:52])([C:32]([H:57])([H:58])[C:31]([H:55]... | [
3.521230936050415,
2.0951919555664062,
3.3241329193115234,
-0.600695013999939,
5.596290111541748,
1.6263469457626343,
4.1533918380737305,
2.0578269958496094,
-0.610945999622345,
2.090384006500244,
2.2277159690856934,
-4.936891078948975,
-2.5772221088409424,
-3.850754976272583,
-0.8115310... | [
-1230117.25
] | [
-0.6234821677207947,
7.975539207458496,
-8.806401252746582,
16.496402740478516,
5.107402324676514,
-6.695357799530029,
-9.09885025024414,
-14.529870986938477,
-3.6620559692382812,
-3.9453284740448,
-6.277274131774902,
3.542074680328369,
17.751707077026367,
10.069687843322754,
-6.19302749... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
1.1932929754257202,
-2.831490993499756,
-1.0056860446929932,
2.2815160751342773,
0.8164430260658264,
3.002639055252075,
-1.139585018157959,
3.2611429691314697,
1.316802978515625,
2.7317841053009033,
-0.9011009931564331,
0.7305650115013123,
-1.7046359777450562,
1.9159150123596191,
-1.1431... | [
-959828.4375
] | [
-62.11983108520508,
97.33302307128906,
-33.35990905761719,
-22.54637908935547,
0.9915740489959717,
-42.972869873046875,
0.04713282734155655,
-18.74166488647461,
5.6035332679748535,
-16.810171127319336,
8.858766555786133,
-5.497995376586914,
23.290817260742188,
-15.88457202911377,
11.8465... |
[H:39][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[C:30]([H:53])([H:54])[N:26]([H:45])[C:12]2=[N:6][N:24]([C:11](=[N:5]2)[C:16]3=[C:15]([C:14](=[C:13]([O:7]3)[H:34])[H:35])[H:36])[H:43])[H:40])[H:38])[Cl:4])[H:37].[H:59][C@@:33]([C:10](=[O:3])[N:25]([H:44])[C:29]([H:50])([H:51])[H:52])([C:32]([H:57])([H:58])[C:31]([H:55]... | [
2.8456029891967773,
0.4008060097694397,
-4.2262139320373535,
-2.5273098945617676,
1.71560800075531,
-5.874317169189453,
0.216948002576828,
2.1561410427093506,
-0.6145009994506836,
3.5822079181671143,
1.9184050559997559,
0.1582300066947937,
-1.2604960203170776,
-4.187367916107178,
4.12054... | [
-1230115.875
] | [
-0.7514820694923401,
-4.5972466468811035,
0.8615950345993042,
8.600139617919922,
-14.558980941772461,
-6.193914413452148,
1.909005880355835,
-4.472735404968262,
-10.769712448120117,
-1.9500542879104614,
-5.3278608322143555,
3.7254109382629395,
16.53223419189453,
9.755285263061523,
-6.046... |
[H:39][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[C:30]([H:53])([H:54])[N:26]([H:45])[C:12]2=[N:6][N:24]([C:11](=[N:5]2)[C:16]3=[C:15]([C:14](=[C:13]([O:7]3)[H:34])[H:35])[H:36])[H:43])[H:40])[H:38])[Cl:4])[H:37].[H:59][C@@:33]([C:10](=[O:3])[N:25]([H:44])[C:29]([H:50])([H:51])[H:52])([C:32]([H:57])([H:58])[C:31]([H:55]... | [
-1.2252449989318848,
-4.536873817443848,
-2.2293341159820557,
-4.175177097320557,
0.019432000815868378,
-4.058379173278809,
-3.1317169666290283,
-3.4200289249420166,
1.1287529468536377,
-4.409357070922852,
0.2887220084667206,
3.7329139709472656,
3.6506409645080566,
2.5623929500579834,
1.... | [
-1230117.75
] | [
-11.127872467041016,
4.218228816986084,
2.7316513061523438,
-11.546449661254883,
-11.077587127685547,
9.414939880371094,
12.018195152282715,
8.908260345458984,
6.4016618728637695,
7.445878028869629,
1.8201582431793213,
-1.6981574296951294,
-15.506446838378906,
-12.4049654006958,
7.144437... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
1.6699060201644897,
2.2939300537109375,
3.7558300495147705,
-1.576380968093872,
-0.07482399791479111,
-2.0160739421844482,
1.876768946647644,
-2.220599889755249,
-0.0633929967880249,
-1.473162055015564,
2.5420889854431152,
-0.3367699980735779,
2.319133996963501,
-0.3726159930229187,
2.33... | [
-959828.0625
] | [
-103.26045227050781,
0.49401184916496277,
-167.65609741210938,
21.56534194946289,
26.325515747070312,
16.354412078857422,
-22.250343322753906,
53.38554000854492,
-1.3798011541366577,
17.083547592163086,
-20.699312210083008,
-6.154275894165039,
-17.308271408081055,
-0.8140578269958496,
-3... |
[H:39][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[C:30]([H:53])([H:54])[N:26]([H:45])[C:12]2=[N:6][N:24]([C:11](=[N:5]2)[C:16]3=[C:15]([C:14](=[C:13]([O:7]3)[H:34])[H:35])[H:36])[H:43])[H:40])[H:38])[Cl:4])[H:37].[H:59][C@@:33]([C:10](=[O:3])[N:25]([H:44])[C:29]([H:50])([H:51])[H:52])([C:32]([H:57])([H:58])[C:31]([H:55]... | [
-0.7621240019798279,
5.167582988739014,
1.0336849689483643,
-5.203307151794434,
2.2986719608306885,
-1.085023045539856,
0.771606981754303,
3.9182910919189453,
-2.4248299598693848,
0.7556449770927429,
0.39114001393318176,
-5.770298004150391,
1.9141099452972412,
-3.929774045944214,
1.69992... | [
-1230117.625
] | [
-4.183504104614258,
-1.4327635765075684,
-11.358967781066895,
6.36111307144165,
12.748807907104492,
-12.477108001708984,
7.47329568862915,
-13.20744800567627,
5.565328598022461,
1.5380443334579468,
-4.18794059753418,
7.525844097137451,
2.5492875576019287,
15.529638290405273,
-13.94103622... |
[H:39][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[C:30]([H:53])([H:54])[N:26]([H:45])[C:12]2=[N:6][N:24]([C:11](=[N:5]2)[C:16]3=[C:15]([C:14](=[C:13]([O:7]3)[H:34])[H:35])[H:36])[H:43])[H:40])[H:38])[Cl:4])[H:37].[H:59][C@@:33]([C:10](=[O:3])[N:25]([H:44])[C:29]([H:50])([H:51])[H:52])([C:32]([H:57])([H:58])[C:31]([H:55]... | [
2.454169988632202,
0.7960349917411804,
-4.519886016845703,
-0.8779370188713074,
-3.874584913253784,
-5.6483588218688965,
-1.3941450119018555,
0.6299570202827454,
-1.65972101688385,
0.29805898666381836,
3.6331260204315186,
-1.5147850513458252,
1.4315019845962524,
-0.8690009713172913,
5.88... | [
-1230116
] | [
2.942391872406006,
-2.2137510776519775,
2.537492275238037,
17.79198455810547,
-1.1663367748260498,
-1.0101072788238525,
7.717183589935303,
-3.958925247192383,
-7.386385440826416,
2.04154634475708,
-2.376462459564209,
6.826112270355225,
2.537794589996338,
14.931022644042969,
-14.348808288... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
-2.4795079231262207,
-0.8949699997901917,
2.226984977722168,
2.2538390159606934,
0.7956709861755371,
-2.2038869857788086,
1.4313640594482422,
3.3906168937683105,
1.3789440393447876,
1.3987849950790405,
-1.7565890550613403,
-1.3139539957046509,
-0.43888500332832336,
1.5372309684753418,
2.... | [
-959827.1875
] | [
196.58689880371094,
-59.505027770996094,
-79.60415649414062,
-20.372982025146484,
2.96947979927063,
23.614261627197266,
-29.164094924926758,
-39.64805603027344,
-19.283246994018555,
-16.832935333251953,
28.185808181762695,
22.040151596069336,
15.345087051391602,
-5.364151477813721,
-15.3... |
[H:39][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[C:30]([H:53])([H:54])[N:26]([H:45])[C:12]2=[N:6][N:24]([C:11](=[N:5]2)[C:16]3=[C:15]([C:14](=[C:13]([O:7]3)[H:34])[H:35])[H:36])[H:43])[H:40])[H:38])[Cl:4])[H:37].[H:59][C@@:33]([C:10](=[O:3])[N:25]([H:44])[C:29]([H:50])([H:51])[H:52])([C:32]([H:57])([H:58])[C:31]([H:55]... | [
3.563004970550537,
-3.8941400051116943,
0.5193470120429993,
-1.1021310091018677,
-5.045039176940918,
-2.524657964706421,
0.7772089838981628,
-3.1496360301971436,
3.2147510051727295,
-3.8489298820495605,
-1.8238379955291748,
4.071566104888916,
-0.4542529881000519,
4.530525207519531,
-0.81... | [
-1230117.75
] | [
-9.570199966430664,
-4.323785781860352,
2.358574390411377,
-0.08761675655841827,
-8.466719627380371,
16.16920280456543,
-1.2438029050827026,
17.246028900146484,
-1.8986061811447144,
3.0685575008392334,
6.358156681060791,
-4.301544666290283,
-0.5303999781608582,
-13.860397338867188,
15.65... |
[c:13]1([c:11]([c:9]([n:7][c:10]([c:12]1[Cl:5])[F:3])[F:2])[Cl:4])[N:6]=[N+:8]=[N-:1] | [
2.2927029132843018,
3.283982992172241,
2.59683895111084,
0.2175000011920929,
-1.8036630153656006,
-1.833503007888794,
-1.8281370401382446,
-0.6777229905128479,
2.042149066925049,
2.2257659435272217,
0.39760199189186096,
-2.013087034225464,
-0.41106200218200684,
1.750722050666809,
2.64208... | [
-959839.4375
] | [
-27.971466064453125,
-112.61795043945312,
-188.14903259277344,
0.09224383533000946,
17.75395393371582,
11.445893287658691,
22.362226486206055,
5.996528625488281,
-18.013154983520508,
-19.882511138916016,
-2.884178876876831,
21.587871551513672,
-1.275004267692566,
-0.8482699394226074,
1.5... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.