smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:27][c:8]1[c:10]([c:13]([c:11]([c:12]([c:9]1[H:28])[N:16]2[C:21]([C:23]([C:24]([C:22]2([H:45])[H:46])([H:49])[H:50])([H:47])[H:48])([H:43])[H:44])[H:30])[C:20]([H:41])([H:42])[N:15]([H:32])[H:33])[H:29].[H:53][C@@:26]([C:7](=[O:3])[N:14]([H:31])[C:19]([H:38])([H:39])[H:40])([C:25]([H:51])([H:52])[C:6](=[O:2])[O-:4])[... | [
2.5001580715179443,
-6.084867000579834,
4.504765033721924,
-0.959538996219635,
-2.754986047744751,
2.317337989807129,
1.7483320236206055,
-4.325047016143799,
-0.6507229804992676,
-0.05224600061774254,
-0.9772930145263672,
3.262676954269409,
1.7912089824676514,
-5.328440189361572,
3.85556... | [
-766938.8125
] | [
10.773682594299316,
-8.080046653747559,
8.076683044433594,
11.395293235778809,
-11.903974533081055,
-8.009210586547852,
5.431500434875488,
7.983837604522705,
8.37167739868164,
18.209304809570312,
8.32867431640625,
7.276915073394775,
-13.52294921875,
-16.861337661743164,
30.26715278625488... |
[H:30][c:13]1[c:14]([c:16]([c:18]([c:17]([c:15]1[H:32])[H:34])[C:24]([H:47])([H:48])[N:19]([H:35])[C:6](=[O:1])[C@:26]2([C:10](=[C:8](/[C:12](=[C:11](\[H:29])/[C:22]([H:42])([H:43])[H:44])/[C:23]([O:5]2)([H:45])[H:46])[C:7](=[C:9]([C:20]([H:36])([H:37])[H:38])[C:21]([H:39])([H:40])[H:41])[H:27])[H:28])[C:25]([F:2])([F:... | [
0.05027800053358078,
-0.9018790125846863,
-2.788661003112793,
-4.051290988922119,
-1.1908559799194336,
-1.4012939929962158,
-3.528456926345825,
0.4228209853172302,
-2.746587038040161,
-2.7226369380950928,
-1.6703699827194214,
-2.9878149032592773,
-1.9753849506378174,
0.92221999168396,
-0... | [
-803276.9375
] | [
-20.76907730102539,
-17.76906967163086,
10.358451843261719,
11.974727630615234,
9.885292053222656,
6.813774108886719,
24.07265853881836,
-31.45642852783203,
7.397960186004639,
3.3489341735839844,
22.42570686340332,
-0.8096394538879395,
-23.825321197509766,
-21.69025993347168,
-5.86725521... |
[H:30][c:13]1[c:14]([c:16]([c:18]([c:17]([c:15]1[H:32])[H:34])[C:24]([H:47])([H:48])[N:19]([H:35])[C:6](=[O:1])[C@:26]2([C:10](=[C:8](/[C:12](=[C:11](\[H:29])/[C:22]([H:42])([H:43])[H:44])/[C:23]([O:5]2)([H:45])[H:46])[C:7](=[C:9]([C:20]([H:36])([H:37])[H:38])[C:21]([H:39])([H:40])[H:41])[H:27])[H:28])[C:25]([F:2])([F:... | [
-0.6608110070228577,
0.612837016582489,
-1.4320759773254395,
1.4275000095367432,
-3.181826114654541,
-0.1599009931087494,
-0.7174040079116821,
-2.947998046875,
-0.578158974647522,
0.8124889731407166,
-2.128880023956299,
-1.947962999343872,
-0.1346140056848526,
-1.2266130447387695,
1.6045... | [
-803231.4375
] | [
9.453682899475098,
-43.59821319580078,
29.862903594970703,
-39.33753204345703,
42.48177719116211,
3.9045801162719727,
0.3457036018371582,
-5.207350254058838,
-2.839938163757324,
-26.27136993408203,
16.062551498413086,
56.26118469238281,
-11.100460052490234,
-8.850175857543945,
-8.0015554... |
[H:30][c:13]1[c:14]([c:16]([c:18]([c:17]([c:15]1[H:32])[H:34])[C:24]([H:47])([H:48])[N:19]([H:35])[C:6](=[O:1])[C@:26]2([C:10](=[C:8](/[C:12](=[C:11](\[H:29])/[C:22]([H:42])([H:43])[H:44])/[C:23]([O:5]2)([H:45])[H:46])[C:7](=[C:9]([C:20]([H:36])([H:37])[H:38])[C:21]([H:39])([H:40])[H:41])[H:27])[H:28])[C:25]([F:2])([F:... | [
0.5318670272827148,
0.5559769868850708,
2.9233779907226562,
3.2010560035705566,
0.08735600113868713,
2.153923988342285,
3.538144111633301,
-0.7168999910354614,
0.16809199750423431,
3.1305959224700928,
1.4295200109481812,
0.3801000118255615,
0.6871650218963623,
0.30786100029945374,
-0.539... | [
-803277.5625
] | [
11.303426742553711,
-9.986160278320312,
3.553284168243408,
-9.94568157196045,
8.817209243774414,
-25.570228576660156,
-13.767090797424316,
16.406593322753906,
4.234324932098389,
-9.39480972290039,
-26.224040985107422,
14.993244171142578,
23.456787109375,
-9.725143432617188,
4.12964439392... |
[H:30][c:13]1[c:14]([c:16]([c:18]([c:17]([c:15]1[H:32])[H:34])[C:24]([H:47])([H:48])[N:19]([H:35])[C:6](=[O:1])[C@@:26]2([C:10](=[C:8](/[C:12](=[C:11](\[H:29])/[C:22]([H:42])([H:43])[H:44])/[C:23]([O:5]2)([H:45])[H:46])[C:7](=[C:9]([C:20]([H:36])([H:37])[H:38])[C:21]([H:39])([H:40])[H:41])[H:27])[H:28])[C:25]([F:2])([F... | [
-2.0067760944366455,
2.486841917037964,
0.4174019992351532,
-0.8225449919700623,
2.674531936645508,
-3.5030291080474854,
0.3189939856529236,
4.12172794342041,
-2.30745005607605,
-1.8542900085449219,
3.934683084487915,
-2.0052170753479004,
1.1121939420700073,
1.8476970195770264,
-1.303074... | [
-803226.5625
] | [
49.970062255859375,
-22.060518264770508,
-22.94928550720215,
-14.282966613769531,
17.246784210205078,
0.24246956408023834,
-40.229576110839844,
-15.007363319396973,
-3.4661917686462402,
-5.669195652008057,
-4.979153633117676,
-7.427931785583496,
-42.25541687011719,
19.64653205871582,
-5.... |
[H:27][c:8]1[c:10]([c:12]2[c:13]([c:11]([c:9]1[H:28])[N:14]([H:30])[H:31])[C:23]([C:24]([N:16]([C:21]2([H:43])[H:44])[C:20]([H:40])([H:41])[H:42])([H:49])[H:50])([H:47])[H:48])[H:29].[H:53][C@@:26]([C:7](=[O:3])[N:15]([H:32])[C:19]([H:37])([H:38])[H:39])([C:25]([H:51])([H:52])[C:22]([H:45])([H:46])[C:6](=[O:2])[O-:4])[... | [
-4.007462978363037,
3.75026798248291,
2.6034319400787354,
1.9784460067749023,
-0.8004159927368164,
1.943071961402893,
-0.3660599887371063,
4.093382835388184,
0.9374539852142334,
-0.019538000226020813,
-1.7324260473251343,
1.6555570363998413,
-3.8587911128997803,
3.319575071334839,
1.4662... | [
-766939.6875
] | [
5.779445171356201,
-0.3636569380760193,
3.4941413402557373,
3.000216245651245,
9.792434692382812,
0.8045783638954163,
-7.678372859954834,
-8.581014633178711,
0.2746824026107788,
-14.90223217010498,
4.434963703155518,
-2.9192731380462646,
-20.207605361938477,
16.997894287109375,
15.449873... |
[H:30][c:13]1[c:14]([c:16]([c:18]([c:17]([c:15]1[H:32])[H:34])[C:24]([H:47])([H:48])[N:19]([H:35])[C:6](=[O:1])[C@:26]2([C:10](=[C:8](/[C:12](=[C:11](\[H:29])/[C:22]([H:42])([H:43])[H:44])/[C:23]([O:5]2)([H:45])[H:46])[C:7](=[C:9]([C:20]([H:36])([H:37])[H:38])[C:21]([H:39])([H:40])[H:41])[H:27])[H:28])[C:25]([F:2])([F:... | [
-0.9467909932136536,
2.1078569889068604,
-0.24734100699424744,
1.8369159698486328,
3.112884998321533,
2.57450795173645,
2.543576955795288,
3.0936028957366943,
0.5003370046615601,
0.5644320249557495,
4.126657009124756,
1.0176149606704712,
1.810791015625,
0.5509750247001648,
1.217939972877... | [
-803214.0625
] | [
-20.633821487426758,
-3.627828598022461,
4.84527063369751,
2.533510208129883,
40.31438064575195,
-2.631702184677124,
-28.959766387939453,
32.59196472167969,
12.400906562805176,
34.984230041503906,
-29.109323501586914,
10.006583213806152,
73.56800079345703,
106.13517761230469,
-15.7382507... |
[H:30][c:13]1[c:14]([c:16]([c:18]([c:17]([c:15]1[H:32])[H:34])[C:24]([H:47])([H:48])[N:19]([H:35])[C:6](=[O:1])[C@:26]2([C:10](=[C:8](/[C:12](=[C:11](\[H:29])/[C:22]([H:42])([H:43])[H:44])/[C:23]([O:5]2)([H:45])[H:46])[C:7](=[C:9]([C:20]([H:36])([H:37])[H:38])[C:21]([H:39])([H:40])[H:41])[H:27])[H:28])[C:25]([F:2])([F:... | [
-2.433593988418579,
0.32649800181388855,
-1.13857901096344,
-2.5921339988708496,
-2.53658390045166,
-0.4878529906272888,
-2.475492000579834,
-1.882280945777893,
1.5705610513687134,
-1.0562690496444702,
-3.2839488983154297,
0.7463700175285339,
0.24812300503253937,
-0.8494709730148315,
1.0... | [
-803276.4375
] | [
21.624380111694336,
-24.91385269165039,
26.23284149169922,
2.137751817703247,
16.228498458862305,
-2.5727028846740723,
18.998445510864258,
8.185141563415527,
-15.672722816467285,
17.749866485595703,
-5.135076999664307,
9.598007202148438,
-39.946895599365234,
-6.749549865722656,
-4.692463... |
[H:30][c:13]1[c:14]([c:16]([c:18]([c:17]([c:15]1[H:32])[H:34])[C:24]([H:47])([H:48])[N:19]([H:35])[C:6](=[O:1])[C@:26]2([C:10](=[C:8]([C:12](=[C:11]([H:29])[C:22]([H:42])([H:43])[H:44])[C:23]([O:5]2)([H:45])[H:46])[C:7](=[C:9]([C:20]([H:36])([H:37])[H:38])[C:21]([H:39])([H:40])[H:41])[H:27])[H:28])[C:25]([F:2])([F:3])[... | [
0.6571429967880249,
2.1936841011047363,
-1.2128770351409912,
-0.16816599667072296,
-0.12275300174951553,
-3.1389570236206055,
-1.921064019203186,
-0.6195780038833618,
-1.8194550275802612,
-0.09322500228881836,
-2.071755886077881,
-2.032705068588257,
-0.6526119709014893,
-0.3433679938316345... | [
-803223.4375
] | [
-13.961275100708008,
-1.0134797096252441,
-32.327796936035156,
-9.442222595214844,
-17.050655364990234,
15.645405769348145,
52.619258880615234,
-23.538843154907227,
-27.19988441467285,
-35.715328216552734,
52.14399719238281,
-10.384453773498535,
17.284839630126953,
1.3028390407562256,
-1... |
[H:30][c:13]1[c:14]([c:16]([c:18]([c:17]([c:15]1[H:32])[H:34])[C:24]([H:47])([H:48])[N:19]([H:35])[C:6](=[O:1])[C@@:26]2([C:10](=[C:8](/[C:12](=[C:11](\[H:29])/[C:22]([H:42])([H:43])[H:44])/[C:23]([O:5]2)([H:45])[H:46])[C:7](=[C:9]([C:20]([H:36])([H:37])[H:38])[C:21]([H:39])([H:40])[H:41])[H:27])[H:28])[C:25]([F:2])([F... | [
-1.9269579648971558,
-0.875353991985321,
2.4053421020507812,
-2.8253610134124756,
3.2068259716033936,
1.723101019859314,
-2.3535659313201904,
1.9378089904785156,
3.4716670513153076,
-3.844417095184326,
1.2738219499588013,
1.989503026008606,
-0.3027690052986145,
2.2427499294281006,
1.4434... | [
-803239.125
] | [
-21.73296356201172,
1.2716187238693237,
-7.434349536895752,
0.6518790125846863,
-37.661781311035156,
16.842201232910156,
-11.889822006225586,
2.6783416271209717,
0.5516712069511414,
32.25407409667969,
8.170663833618164,
5.224721431732178,
-32.93876647949219,
-17.01125144958496,
-4.036009... |
[H:30][c:13]1[c:14]([c:16]([c:18]([c:17]([c:15]1[H:32])[H:34])[C:24]([H:47])([H:48])[N:19]([H:35])[C:6](=[O:1])[C@:26]2([C:10](=[C:8](/[C:12](=[C:11](\[H:29])/[C:22]([H:42])([H:43])[H:44])/[C:23]([O:5]2)([H:45])[H:46])[C:7](=[C:9]([C:20]([H:36])([H:37])[H:38])[C:21]([H:39])([H:40])[H:41])[H:27])[H:28])[C:25]([F:2])([F:... | [
-2.7309648990631104,
0.652409017086029,
-1.7463380098342896,
-0.762116014957428,
2.042678117752075,
-4.2517900466918945,
0.15842799842357635,
3.567559003829956,
-2.9032230377197266,
-1.948490023612976,
3.0690550804138184,
-2.7411129474639893,
0.8236709833145142,
0.9420859813690186,
-2.07... | [
-803225.125
] | [
23.87670135498047,
-0.651117742061615,
-37.11248016357422,
7.170999050140381,
20.73602294921875,
43.3311653137207,
-7.679731369018555,
-3.7454395294189453,
-8.415385246276855,
-32.240928649902344,
35.21290969848633,
-7.878994464874268,
-36.895633697509766,
2.2791812419891357,
-0.73974716... |
[H:30][c:13]1[c:14]([c:16]([c:18]([c:17]([c:15]1[H:32])[H:34])[C:24]([H:47])([H:48])[N:19]([H:35])[C:6](=[O:1])[C@:26]2([C:10](=[C:8](/[C:12](=[C:11](\[H:29])/[C:22]([H:42])([H:43])[H:44])/[C:23]([O:5]2)([H:45])[H:46])[C:7](=[C:9]([C:20]([H:36])([H:37])[H:38])[C:21]([H:39])([H:40])[H:41])[H:27])[H:28])[C:25]([F:2])([F:... | [
0.8491809964179993,
-0.7446560263633728,
1.418215036392212,
0.12433599680662155,
-3.1627230644226074,
-0.5192819833755493,
-0.374099999666214,
-2.37984299659729,
-2.611495018005371,
1.6914349794387817,
-2.2338409423828125,
-1.789741039276123,
0.10437899827957153,
0.21436600387096405,
-1.... | [
-803274
] | [
5.336459159851074,
-11.272026062011719,
-17.291677474975586,
4.499354839324951,
26.21139144897461,
-39.170196533203125,
24.5262451171875,
-8.453391075134277,
42.85263442993164,
-33.613929748535156,
-6.593951225280762,
3.75390625,
2.073023796081543,
-16.81028175354004,
15.631746292114258,... |
[H:30][c:13]1[c:14]([c:16]([c:18]([c:17]([c:15]1[H:32])[H:34])[C:24]([H:47])([H:48])[N:19]([H:35])[C:6](=[O:1])[C@@:26]2([C:10](=[C:8](/[C:12](=[C:11](\[H:29])/[C:22]([H:42])([H:43])[H:44])/[C:23]([O:5]2)([H:45])[H:46])[C:7](=[C:9]([C:20]([H:36])([H:37])[H:38])[C:21]([H:39])([H:40])[H:41])[H:27])[H:28])[C:25]([F:2])([F... | [
0.7353190183639526,
-1.88857901096344,
1.7060539722442627,
1.3327139616012573,
-1.8895390033721924,
-2.6875650882720947,
-0.45968300104141235,
-3.0300040245056152,
-2.038794994354248,
1.4994570016860962,
-3.284701108932495,
-1.0495870113372803,
-0.9246879816055298,
-0.4439930021762848,
-... | [
-803269.125
] | [
4.100692272186279,
9.865743637084961,
-44.97077178955078,
-18.364839553833008,
-1.4199578762054443,
20.604236602783203,
36.87955856323242,
28.660423278808594,
17.535268783569336,
-21.89061737060547,
27.517366409301758,
1.528307557106018,
6.563320159912109,
-37.249088287353516,
21.7484607... |
[H:30][c:13]1[c:14]([c:16]([c:18]([c:17]([c:15]1[H:32])[H:34])[C:24]([H:47])([H:48])[N:19]([H:35])[C:6](=[O:1])[C@@:26]2([C:10](=[C:8](/[C:12](=[C:11](\[H:29])/[C:22]([H:42])([H:43])[H:44])/[C:23]([O:5]2)([H:45])[H:46])[C:7](=[C:9]([C:20]([H:36])([H:37])[H:38])[C:21]([H:39])([H:40])[H:41])[H:27])[H:28])[C:25]([F:2])([F... | [
0.40787699818611145,
-1.729653000831604,
0.9046379923820496,
-0.8340209722518921,
-0.13992799818515778,
-2.9165399074554443,
-2.2722249031066895,
-0.7373170256614685,
-1.4900009632110596,
-0.46076500415802,
-2.007314920425415,
-1.8789149522781372,
-0.5503619909286499,
1.3394520282745361,
... | [
-803241.4375
] | [
-1.3644448518753052,
14.918594360351562,
12.35494613647461,
16.729909896850586,
0.6951460838317871,
-2.2805521488189697,
40.77997970581055,
-12.362641334533691,
11.406309127807617,
-10.001603126525879,
8.932817459106445,
6.430972099304199,
12.19647216796875,
-15.148380279541016,
-23.8729... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
4.631289005279541,
6.1705851554870605,
-2.0111820697784424,
3.4814341068267822,
-4.805316925048828,
3.5870120525360107,
4.14158821105957,
7.181324005126953,
-0.07748500257730484,
-4.107119083404541,
3.220792055130005,
-1.2180949449539185,
-0.4249730110168457,
-2.033889055252075,
3.388345... | [
-856467.5
] | [
10.455814361572266,
18.64297866821289,
-35.424434661865234,
-17.920337677001953,
29.700641632080078,
-19.14512062072754,
-1.5521175861358643,
18.820388793945312,
-13.353575706481934,
-21.17121696472168,
5.630974292755127,
-14.235855102539062,
-11.183491706848145,
-4.234020233154297,
-8.1... |
[H:30][c:13]1[c:14]([c:16]([c:18]([c:17]([c:15]1[H:32])[H:34])[C:24]([H:47])([H:48])[N:19]([H:35])[C:6](=[O:1])[C@:26]2([C:10](=[C:8](/[C:12](=[C:11](\[H:29])/[C:22]([H:42])([H:43])[H:44])/[C:23]([O:5]2)([H:45])[H:46])[C:7](=[C:9]([C:20]([H:36])([H:37])[H:38])[C:21]([H:39])([H:40])[H:41])[H:27])[H:28])[C:25]([F:2])([F:... | [
-2.212033987045288,
-1.1230369806289673,
-1.1283060312271118,
-0.8816859722137451,
0.8171690106391907,
-4.065330982208252,
-1.2294069528579712,
2.68782901763916,
-2.9295060634613037,
-2.7437500953674316,
1.0791369676589966,
-3.0149590969085693,
0.7109490036964417,
0.6126750111579895,
-1.... | [
-803281
] | [
18.048011779785156,
22.98503875732422,
-1.509833574295044,
2.4489243030548096,
14.75245475769043,
20.882837295532227,
-0.07439011335372925,
-29.552461624145508,
0.02094515785574913,
37.58815383911133,
10.227337837219238,
19.255794525146484,
-7.958369731903076,
7.409701347351074,
-19.3176... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
1.1882569789886475,
-6.742248058319092,
2.513711929321289,
3.589277982711792,
6.356645107269287,
3.0488290786743164,
0.9160159826278687,
-5.794794082641602,
4.551761150360107,
-2.4094278812408447,
-2.191154956817627,
-3.3606810569763184,
-0.05406099930405617,
4.998666763305664,
0.4706330... | [
-856397
] | [
1.815474271774292,
-12.614964485168457,
15.130279541015625,
-38.5503044128418,
-53.623619079589844,
-34.961326599121094,
0.9672611951828003,
-16.85255241394043,
-37.28297424316406,
46.60045623779297,
-5.51450777053833,
57.02925109863281,
-34.54899978637695,
-2.5041658878326416,
-41.36247... |
[H:30][c:13]1[c:14]([c:16]([c:18]([c:17]([c:15]1[H:32])[H:34])[C:24]([H:47])([H:48])[N:19]([H:35])[C:6](=[O:1])[C@:26]2([C:10](=[C:8]([C:12](=[C:11]([H:29])[C:22]([H:42])([H:43])[H:44])[C:23]([O:5]2)([H:45])[H:46])[C:7](=[C:9]([C:20]([H:36])([H:37])[H:38])[C:21]([H:39])([H:40])[H:41])[H:27])[H:28])[C:25]([F:2])([F:3])[... | [
0.6633970141410828,
3.1758511066436768,
0.5888519883155823,
4.041841983795166,
1.1123729944229126,
-0.27157101035118103,
2.8663599491119385,
2.483793020248413,
-1.3422030210494995,
3.409869909286499,
2.8070449829101562,
0.7396050095558167,
1.2524009943008423,
0.07605399936437607,
-0.9672... | [
-803220.5625
] | [
23.922311782836914,
75.26648712158203,
45.591094970703125,
34.72966766357422,
-66.65003204345703,
-10.77878475189209,
5.157220840454102,
28.374906539916992,
-49.72612762451172,
-41.49736404418945,
-32.39103698730469,
-20.50677490234375,
8.279170036315918,
61.83369064331055,
-14.015150070... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
-5.812662124633789,
-0.7037609815597534,
-3.22243595123291,
2.6562790870666504,
6.656382083892822,
2.9258790016174316,
-6.272891998291016,
-1.3860139846801758,
-1.1127029657363892,
1.4862560033798218,
-4.78724479675293,
-0.6592270135879517,
3.963779926300049,
2.973789930343628,
0.3314299... | [
-856468.375
] | [
-21.523794174194336,
-14.255858421325684,
12.144107818603516,
1.2215415239334106,
7.90554141998291,
2.105963706970215,
7.000279903411865,
3.4461300373077393,
-4.220195770263672,
-7.585236072540283,
-16.190895080566406,
1.7676678895950317,
-16.332963943481445,
-22.313716888427734,
17.1687... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
3.014724016189575,
-2.935209035873413,
6.481298923492432,
3.409636974334717,
6.470170021057129,
-1.8574140071868896,
2.900844097137451,
-4.884966850280762,
5.307125091552734,
-3.2100930213928223,
-3.594230890274048,
-0.20516400039196014,
-0.705610990524292,
4.422863960266113,
-0.72408902... | [
-856466.8125
] | [
-3.751136064529419,
-20.90380096435547,
-3.392247438430786,
0.13210639357566833,
0.4693586528301239,
-0.9200239777565002,
-9.25057315826416,
38.108924865722656,
-6.798333168029785,
4.248597621917725,
-4.62032413482666,
2.7016940116882324,
-1.9058219194412231,
-10.779523849487305,
-2.7516... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
0.4715369939804077,
0.5084750056266785,
-6.911911964416504,
-5.327448844909668,
1.0990240573883057,
3.991189956665039,
0.3666450083255768,
2.6760969161987305,
-6.292891979217529,
5.871799945831299,
-0.04454699903726578,
-0.4206070005893707,
-0.8069189786911011,
0.08751700073480606,
4.935... | [
-856469.25
] | [
7.374184608459473,
33.510215759277344,
19.287151336669922,
11.453950881958008,
-2.508157253265381,
11.24366569519043,
9.36449909210205,
-13.687686920166016,
-2.8654820919036865,
-3.6449625492095947,
4.211178779602051,
0.6575389504432678,
-22.046497344970703,
12.488678932189941,
-16.33715... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
6.772418022155762,
4.536798000335693,
0.14947399497032166,
-1.1206740140914917,
-5.919716835021973,
-0.7539359927177429,
7.618120193481445,
2.510780096054077,
-0.4709540009498596,
-0.6091139912605286,
5.742300987243652,
1.4197640419006348,
-2.757246971130371,
-1.5087909698486328,
-0.8262... | [
-856469.25
] | [
13.098859786987305,
-31.580137252807617,
-6.820584297180176,
-6.577425479888916,
-0.26286330819129944,
2.7270872592926025,
-16.920820236206055,
8.779401779174805,
5.10857629776001,
1.4027836322784424,
11.80556583404541,
5.525271415710449,
9.130451202392578,
11.823266983032227,
21.2448158... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
4.158862113952637,
6.985846042633057,
0.4588789939880371,
-1.2344709634780884,
-2.3400158882141113,
6.215935230255127,
5.623546123504639,
6.2566142082214355,
2.015739917755127,
0.5959060192108154,
0.19332799315452576,
-5.3248372077941895,
-0.20336200296878815,
-3.287256956100464,
1.78391... | [
-856467.25
] | [
18.31365394592285,
11.937068939208984,
6.351916790008545,
0.6490365862846375,
-4.2304463386535645,
8.447021484375,
-2.389409303665161,
5.254108428955078,
-3.1487722396850586,
-0.4121664762496948,
4.876611709594727,
-29.689979553222656,
14.11036205291748,
-12.424426078796387,
-33.01747894... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
-5.960951805114746,
-1.9026739597320557,
2.1745688915252686,
2.8905279636383057,
0.13364100456237793,
-6.146550178527832,
-5.506312847137451,
-1.6264699697494507,
4.415359020233154,
0.5072829723358154,
2.280550956726074,
5.62421989440918,
3.052670955657959,
2.8192501068115234,
-2.1026489... | [
-856397.875
] | [
-51.45585632324219,
-13.936647415161133,
28.735816955566406,
-2.4223217964172363,
7.475500106811523,
19.579145431518555,
56.517677307128906,
-0.7769297957420349,
-23.80405044555664,
-4.754473686218262,
-0.532106339931488,
3.1433768272399902,
-31.423824310302734,
-21.8707275390625,
-4.149... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
4.23479700088501,
4.640141010284424,
-4.042118072509766,
2.0400540828704834,
-0.7158700227737427,
7.380238056182861,
2.269788980484009,
5.072691917419434,
-4.814774990081787,
-1.7375680208206177,
0.12027200311422348,
-3.999454975128174,
0.1925780028104782,
-2.5938570499420166,
3.25426411... | [
-856406.1875
] | [
102.54869842529297,
9.765190124511719,
-21.27654266357422,
-34.80771255493164,
0.08093465864658356,
-70.34514617919922,
-87.8512954711914,
-7.508291721343994,
25.985933303833008,
6.377321720123291,
-15.326441764831543,
-43.681095123291016,
16.537385940551758,
3.1934256553649902,
-0.75108... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
3.1086089611053467,
-0.3420169949531555,
-6.298363208770752,
-4.281134128570557,
5.090170860290527,
1.205049991607666,
4.155130863189697,
1.7159370183944702,
-6.178278923034668,
3.6241281032562256,
-4.074911117553711,
2.744633913040161,
-2.785662889480591,
1.0763479471206665,
2.919455051... | [
-856405.75
] | [
38.93970489501953,
54.42176055908203,
25.235851287841797,
30.251367568969727,
-27.246755599975586,
10.26170539855957,
-12.748806953430176,
-28.98465347290039,
13.184226036071777,
0.9800763726234436,
-50.94249725341797,
-3.6558849811553955,
5.351315021514893,
-34.67678451538086,
37.318618... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
5.154888153076172,
4.337945938110352,
-3.6279499530792236,
2.087440013885498,
0.6274150013923645,
7.084441184997559,
3.5996339321136475,
5.852578163146973,
-4.221043109893799,
-2.332659959793091,
-1.9871560335159302,
-3.8223509788513184,
0.04191900044679642,
-2.074152946472168,
3.7471959... | [
-856465.9375
] | [
3.313016891479492,
26.333520889282227,
-15.290925979614258,
-14.251288414001465,
-0.3714809715747833,
-25.619258880615234,
-20.24213409423828,
0.9631748199462891,
7.515185832977295,
-26.386796951293945,
4.985373020172119,
0.1456460952758789,
-1.4855289459228516,
14.896795272827148,
-2.65... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
7.746942043304443,
0.6871780157089233,
1.8318129777908325,
-2.664159059524536,
-5.4532790184021,
1.3969240188598633,
7.261898994445801,
1.8196280002593994,
3.7424960136413574,
0.2776950001716614,
6.0927581787109375,
-1.0707039833068848,
-2.803236961364746,
-1.6239310503005981,
-1.2678370... | [
-856463.0625
] | [
-22.264057159423828,
19.952707290649414,
33.70748519897461,
-0.6995822191238403,
2.83553409576416,
4.334047794342041,
19.74391746520996,
-15.935441017150879,
-13.471405982971191,
-0.06431656330823898,
17.996915817260742,
9.998499870300293,
3.279646635055542,
31.864030838012695,
9.4996042... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
1.4461020231246948,
3.352550983428955,
7.048956871032715,
5.0349249839782715,
1.717615008354187,
-4.522422790527344,
2.6300790309906006,
1.576894998550415,
7.960758209228516,
-5.068602085113525,
-1.145948052406311,
1.3310329914093018,
1.9406269788742065,
-1.660444974899292,
-2.7827739715... | [
-856411.6875
] | [
15.645063400268555,
-7.1913275718688965,
32.42448806762695,
-18.853736877441406,
-4.7261881828308105,
9.212995529174805,
-21.740339279174805,
57.9482307434082,
18.389022827148438,
4.975000858306885,
-18.23853874206543,
34.68886947631836,
-10.377723693847656,
49.90707015991211,
1.27007007... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
2.742993116378784,
1.8642369508743286,
-6.099861145019531,
0.9834160208702087,
2.7443439960479736,
7.059619903564453,
4.343228816986084,
3.1841559410095215,
-5.070285797119141,
-2.0211939811706543,
-1.8265190124511719,
-3.3187949657440186,
-1.6489289999008179,
0.3315410017967224,
4.27036... | [
-856414.5625
] | [
15.846495628356934,
26.15328025817871,
12.426734924316406,
15.9297513961792,
-12.858322143554688,
-10.233275413513184,
-49.46574020385742,
-6.64349365234375,
-43.07209777832031,
-42.41685104370117,
48.44248962402344,
-39.90571212768555,
45.52218246459961,
12.194165229797363,
3.0428061485... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
4.78859281539917,
3.7018020153045654,
5.583301067352295,
2.2336950302124023,
-5.876795768737793,
-1.026553988456726,
5.314328193664551,
5.50731086730957,
4.284977912902832,
-3.5887949466705322,
4.721582889556885,
0.24877800047397614,
-1.363342046737671,
-3.043076992034912,
-0.02563899941... | [
-856457.25
] | [
18.030040740966797,
31.42617416381836,
-14.184745788574219,
1.4452941417694092,
2.4905266761779785,
-4.902379989624023,
12.478846549987793,
-27.86388397216797,
60.45600509643555,
-0.024315260350704193,
-2.6741864681243896,
28.826547622680664,
8.396240234375,
22.5101375579834,
-18.8002052... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])[C:10](=[C:9]([H:33])[C:6](=[O:1])[O:3][H:31]... | [
7.575382232666016,
2.102471113204956,
-1.0188939571380615,
0.22405900061130524,
-4.49465799331665,
5.010087966918945,
6.701271057128906,
2.837707996368408,
-3.0431129932403564,
-2.163243055343628,
5.057210922241211,
-1.858847975730896,
-1.552935004234314,
-2.7987771034240723,
0.908210992... | [
-856391.8125
] | [
-71.99699401855469,
6.31918478012085,
-67.8559341430664,
-7.7773756980896,
-3.7241787910461426,
2.4308881759643555,
24.87557601928711,
-6.6706109046936035,
20.96308135986328,
-64.37088012695312,
16.04707908630371,
-13.836739540100098,
10.828692436218262,
25.69013214111328,
8.064061164855... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])[C:10](=[C:9]([H:33])[C:6](=[O:1])[O:3][H:31]... | [
0.5089359879493713,
6.515622138977051,
-3.6649110317230225,
-5.134106159210205,
-2.838653087615967,
2.421792984008789,
-0.021927999332547188,
7.47816276550293,
-1.6663780212402344,
6.25483512878418,
0.989175021648407,
1.0724619626998901,
-0.8336610198020935,
-3.868664026260376,
1.0072640... | [
-856418.625
] | [
-3.746283769607544,
22.612316131591797,
38.05380630493164,
34.85174560546875,
-3.3904449939727783,
-16.051177978515625,
3.9220118522644043,
-13.515165328979492,
-6.5178914070129395,
30.018924713134766,
0.6251660585403442,
10.799678802490234,
-28.892545700073242,
6.757254123687744,
-0.761... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
5.615898132324219,
3.2292959690093994,
4.990808963775635,
2.1487390995025635,
-5.291587829589844,
-2.8821029663085938,
5.156834125518799,
5.430376052856445,
4.524476051330566,
-3.276794910430908,
4.423203945159912,
1.7441960573196411,
-1.507959008216858,
-3.1228160858154297,
-0.564976990... | [
-856403.75
] | [
-28.8140869140625,
81.36416625976562,
-48.138092041015625,
-22.465232849121094,
25.700660705566406,
6.572290897369385,
-27.42108726501465,
-33.70635223388672,
-41.52391052246094,
3.601979970932007,
12.062260627746582,
24.96378517150879,
34.79155731201172,
4.247390270233154,
-8.3093538284... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
-4.709420204162598,
-2.113748073577881,
4.750500202178955,
1.4739559888839722,
0.7946419715881348,
-6.178647041320801,
-5.557275772094727,
-2.4469850063323975,
2.7188379764556885,
1.0714219808578491,
0.6882839798927307,
5.669168949127197,
2.291788101196289,
3.014198064804077,
-2.06673598... | [
-856419.25
] | [
-24.49369239807129,
-1.4078233242034912,
53.920169830322266,
-6.123985290527344,
-0.688085675239563,
-16.192935943603516,
-37.38225555419922,
2.2363529205322266,
-6.651797771453857,
22.137466430664062,
0.32151758670806885,
-33.68950271606445,
-1.1402392387390137,
32.928829193115234,
-10.... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])[C:10](=[C:9]([H:33])[C:6](=[O:1])[O:3][H:31]... | [
7.445992946624756,
2.540631055831909,
-1.9111820459365845,
-0.3847329914569855,
-2.734977960586548,
-4.469111919403076,
7.273315906524658,
3.031048059463501,
0.39215001463890076,
-1.0146650075912476,
2.2825939655303955,
6.275328159332275,
-1.2451000213623047,
-2.6575429439544678,
0.14442... | [
-856401.5
] | [
-18.055421829223633,
16.760944366455078,
101.75476837158203,
-5.457035541534424,
2.148125410079956,
0.8108312487602234,
-17.451723098754883,
-12.912933349609375,
-37.83637619018555,
-8.362506866455078,
-22.290624618530273,
2.6807761192321777,
-23.65154266357422,
2.126063346862793,
14.297... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
5.411418914794922,
-4.120553016662598,
-2.744986057281494,
0.5743839740753174,
0.3424459993839264,
6.98599100112915,
5.621277809143066,
-5.4677300453186035,
-0.9847909808158875,
-1.439128041267395,
3.161034107208252,
-4.669436931610107,
0.05893599987030029,
3.3327090740203857,
3.39481806... | [
-856467.25
] | [
1.1379411220550537,
-8.496037483215332,
-16.931488037109375,
-7.473734378814697,
-1.2672383785247803,
-19.463821411132812,
-22.887155532836914,
15.006325721740723,
8.872825622558594,
-3.56465744972229,
6.343946933746338,
15.512476921081543,
-12.18858814239502,
0.3159134089946747,
-15.369... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
8.039811134338379,
2.1570041179656982,
0.14211399853229523,
-2.2329139709472656,
-4.3173651695251465,
-3.5749990940093994,
6.7710652351379395,
4.0718159675598145,
0.08350899815559387,
0.07339400053024292,
3.806791067123413,
5.091928958892822,
-1.8792049884796143,
-2.703497886657715,
0.86... | [
-856468.0625
] | [
-19.994504928588867,
34.45366668701172,
-0.29537615180015564,
0.005808151327073574,
3.3484325408935547,
2.523749828338623,
-1.805323600769043,
-26.736013412475586,
-2.4286694526672363,
-2.0955722332000732,
3.5130302906036377,
0.0618559829890728,
13.677720069885254,
19.83014678955078,
-13... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
3.0643060207366943,
6.851789951324463,
-2.7793080806732178,
-4.383111000061035,
0.843953013420105,
5.24906587600708,
1.4662450551986694,
5.937014102935791,
-3.866668939590454,
4.6609930992126465,
-1.5088310241699219,
-2.3014349937438965,
-1.3526990413665771,
-2.229422092437744,
3.6198890... | [
-856419.1875
] | [
19.950334548950195,
1.288515567779541,
15.305904388427734,
-6.434504508972168,
5.523068428039551,
10.532443046569824,
-35.8171272277832,
-22.9525146484375,
-45.82188034057617,
4.586722373962402,
0.5607724189758301,
-3.9064598083496094,
7.64895486831665,
-69.71476745605469,
10.88688278198... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
-6.264628887176514,
2.30629301071167,
-2.685723066329956,
1.396994948387146,
6.2552080154418945,
2.3522520065307617,
-6.134791851043701,
-0.022033000364899635,
-2.3947229385375977,
2.3249518871307373,
-5.1874189376831055,
-0.5242919921875,
3.90155291557312,
2.587315082550049,
1.057484030... | [
-856400
] | [
6.8903279304504395,
-66.11875915527344,
-6.705278396606445,
-4.0150275230407715,
5.6227030754089355,
16.72431755065918,
-15.307466506958008,
56.63371658325195,
-15.989158630371094,
-48.27779006958008,
-21.692121505737305,
4.517946243286133,
5.302150726318359,
-4.9183244705200195,
-17.479... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
3.8069560527801514,
-6.06372594833374,
1.9934730529785156,
-6.0143208503723145,
0.3838079869747162,
0.3991749882698059,
2.231419086456299,
-6.514019966125488,
3.597337007522583,
5.607481956481934,
3.794975996017456,
0.03343699872493744,
-2.2222490310668945,
3.1691761016845703,
1.35764300... | [
-856462.6875
] | [
-36.512107849121094,
-5.153862953186035,
37.25674057006836,
18.627479553222656,
4.393125534057617,
3.333881378173828,
28.10415267944336,
-4.653881549835205,
-21.180788040161133,
5.402702808380127,
4.84758186340332,
-17.922382354736328,
9.54051685333252,
8.006170272827148,
-1.799128890037... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
3.9512569904327393,
-4.038104057312012,
4.935046195983887,
2.4982330799102783,
6.829405784606934,
-1.6472179889678955,
6.0087690353393555,
-3.278153896331787,
4.5404839515686035,
-3.289628028869629,
-3.6805219650268555,
0.07994399964809418,
-0.7192149758338928,
4.11492395401001,
0.408048... | [
-856417.1875
] | [
-23.918149948120117,
-45.472164154052734,
58.796051025390625,
12.317582130432129,
34.76932907104492,
-4.346955299377441,
-13.460638046264648,
29.805465698242188,
-33.663551330566406,
-24.607046127319336,
-8.142390251159668,
5.33348274230957,
-54.96992492675781,
-19.88152313232422,
-23.29... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
-1.2828880548477173,
7.572861194610596,
-2.1792049407958984,
-5.11054801940918,
-2.543025016784668,
1.9535729885101318,
-0.08637099713087082,
7.80731201171875,
-0.34002500772476196,
6.33906888961792,
0.7863479852676392,
0.5819979906082153,
-0.9471669793128967,
-3.266922950744629,
-0.2308... | [
-856469.5625
] | [
-10.823391914367676,
18.357343673706055,
-13.39445972442627,
20.79479217529297,
3.495647430419922,
-7.184704780578613,
13.263021469116211,
0.3741668462753296,
25.417665481567383,
-6.89116907119751,
-11.632448196411133,
-0.8476011753082275,
22.203319549560547,
-25.155065536499023,
-9.5530... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
-5.426208972930908,
0.09471700340509415,
5.683112144470215,
0.8303750157356262,
-5.247257232666016,
-2.535249948501587,
-5.671209812164307,
2.0287179946899414,
4.414056777954102,
3.3364899158477783,
5.622694969177246,
1.9304640293121338,
3.4917171001434326,
-1.8472809791564941,
-0.541867... | [
-856403
] | [
31.12114906311035,
68.12288665771484,
-78.3768081665039,
18.557973861694336,
8.161417007446289,
9.7359037399292,
-3.8174898624420166,
-36.96668243408203,
47.08951187133789,
-21.074312210083008,
-2.7701895236968994,
-3.725726366043091,
-15.210862159729004,
10.08397388458252,
5.42090129852... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
-4.7368597984313965,
0.9333080053329468,
6.004392147064209,
0.6780009865760803,
-5.636415958404541,
-2.0323970317840576,
-5.314034938812256,
2.6944780349731445,
4.714369773864746,
3.32997989654541,
5.64281702041626,
1.4934109449386597,
3.4347620010375977,
-2.1286940574645996,
-0.55449199... | [
-856461
] | [
-15.932641983032227,
14.530937194824219,
10.396313667297363,
-5.480027675628662,
10.975985527038574,
2.8778820037841797,
17.37885856628418,
-17.827722549438477,
-4.687806606292725,
-16.77369499206543,
-13.825112342834473,
35.22859573364258,
-14.634149551391602,
1.2643449306488037,
-11.45... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
-2.3782410621643066,
2.01750111579895,
-6.378468990325928,
1.5573949813842773,
5.8904829025268555,
4.381833076477051,
-4.029397964477539,
0.8837810158729553,
-5.292078971862793,
1.0919849872589111,
-5.028076171875,
-0.5104640126228333,
3.63134503364563,
1.8908979892730713,
2.898798942565... | [
-856471.75
] | [
-30.77312660217285,
-5.722969055175781,
-6.857079029083252,
6.33644437789917,
10.328200340270996,
10.178682327270508,
14.398516654968262,
13.71239185333252,
3.509418487548828,
0.2291148602962494,
-5.927795886993408,
-18.21164321899414,
-12.223504066467285,
24.309898376464844,
-10.3113431... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
2.182537078857422,
6.3935441970825195,
-3.7846879959106445,
-3.024151086807251,
0.9414550065994263,
6.340198993682861,
-0.06445399671792984,
6.102489948272705,
-4.032491207122803,
3.9482979774475098,
-2.0737900733947754,
-2.9739179611206055,
-1.5254980325698853,
-2.3084380626678467,
3.41... | [
-856461.875
] | [
-12.302367210388184,
13.683910369873047,
-14.520883560180664,
-0.16168788075447083,
0.4880400598049164,
-6.0840044021606445,
12.474247932434082,
16.504362106323242,
-13.2653226852417,
20.748680114746094,
10.303542137145996,
-28.43602180480957,
11.720306396484375,
12.0607328414917,
-5.996... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
4.071865081787109,
1.6730250120162964,
-5.70235013961792,
-4.911610126495361,
4.436613082885742,
2.4780330657958984,
5.547266006469727,
0.10164199769496918,
-4.897946834564209,
3.9952709674835205,
-3.532658100128174,
1.300961971282959,
-3.0433919429779053,
-0.001930000027641654,
2.522054... | [
-856460.5
] | [
35.79903030395508,
-30.148611068725586,
-3.159700870513916,
17.669828414916992,
-26.450634002685547,
-2.3284804821014404,
-6.893962860107422,
0.6502283811569214,
0.35497432947158813,
6.0506696701049805,
5.744110107421875,
6.2929768562316895,
11.328446388244629,
19.597946166992188,
-4.996... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
8.003647804260254,
2.329819917678833,
-0.7738639712333679,
-0.5087739825248718,
-5.798616886138916,
-0.10553500056266785,
6.8255391120910645,
2.069427013397217,
-2.7290151119232178,
-2.1182849407196045,
5.81321382522583,
2.406414031982422,
-2.6986989974975586,
-1.628635048866272,
0.03591... | [
-856411.5625
] | [
-53.5468635559082,
-8.574241638183594,
-48.059837341308594,
-13.368058204650879,
-9.32784366607666,
-13.640588760375977,
-20.9028377532959,
-1.6837875843048096,
13.11997127532959,
7.241716384887695,
14.984825134277344,
34.932125091552734,
9.337061882019043,
-10.864163398742676,
8.3827428... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
0.3438720107078552,
-6.796743869781494,
2.4859089851379395,
4.507583141326904,
5.695521831512451,
2.6228079795837402,
0.9506700038909912,
-5.771763801574707,
4.414042949676514,
-3.824228048324585,
-1.1080739498138428,
-2.910856008529663,
0.30997800827026367,
4.716734886169434,
0.75651198... | [
-856464.9375
] | [
-0.6931835412979126,
-12.649773597717285,
18.401548385620117,
0.648116409778595,
-2.369081974029541,
-4.268930912017822,
-1.3695212602615356,
16.63919448852539,
-25.896852493286133,
-11.979328155517578,
0.20264139771461487,
-11.956642150878906,
5.94119119644165,
-22.225879669189453,
5.73... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
2.01713490486145,
1.0565710067749023,
-6.646269798278809,
-5.331840991973877,
2.0899720191955566,
4.15180778503418,
2.285547971725464,
3.0229170322418213,
-5.80682897567749,
5.491580963134766,
-1.2880500555038452,
-0.2409520000219345,
-1.0578110218048096,
0.45419999957084656,
4.794866085... | [
-856411.25
] | [
14.306175231933594,
-32.93972396850586,
-12.917390823364258,
21.06194305419922,
12.947739601135254,
-24.688989639282227,
24.09064292907715,
23.98101234436035,
2.3692715167999268,
31.99713706970215,
-73.23493194580078,
0.469849556684494,
0.8596835136413574,
-2.434509515762329,
20.09301757... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
5.804542064666748,
5.877935886383057,
-0.6990829706192017,
2.978257894515991,
-5.773808002471924,
0.7786719799041748,
4.475419998168945,
6.173027992248535,
-2.5297980308532715,
-4.061793804168701,
4.040785789489746,
1.4400960206985474,
0.28325900435447693,
-2.709599018096924,
3.093816995... | [
-856461.75
] | [
-23.06525421142578,
7.5133466720581055,
-36.646183013916016,
0.6802675724029541,
-2.707214117050171,
3.899165630340576,
1.1155505180358887,
-4.5398125648498535,
7.017641544342041,
-3.9246976375579834,
1.051842212677002,
-4.6124749183654785,
-3.7870309352874756,
20.34856605529785,
-16.594... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
5.468515872955322,
6.247447967529297,
0.11443600058555603,
3.5264949798583984,
-5.331171989440918,
1.3549070358276367,
5.677614212036133,
5.139256954193115,
-1.951496958732605,
-4.2897257804870605,
3.891395092010498,
0.2870219945907593,
-0.7710890173912048,
-3.591810941696167,
1.78758704... | [
-856406.8125
] | [
15.555624961853027,
-18.99635124206543,
-55.32044219970703,
-6.4054365158081055,
30.876781463623047,
-3.83453369140625,
-19.520387649536133,
-11.819035530090332,
40.72493362426758,
15.5703125,
-17.799087524414062,
-9.429097175598145,
3.217024564743042,
-8.113642692565918,
-0.209129020571... |
[H:33][c:12]1[c:15]([c:13]([c:17]2[c:14]([c:16]1[C:26]([H:47])([H:48])[H:49])[N:19]([C:6](=[O:1])[N:22]([S:30]2(=[O:4])=[O:5])[H:39])[H:36])[H:34])[C:25]([H:44])([H:45])[H:46].[H:31][C:9]1=[C:10]([N:23]([C:11](=[N+:18]1[H:35])[H:32])[H:40])[C:28]([H:53])([H:54])[C@@:29]([H:55])([C:8](=[O:3])[N:20]([H:37])[C:27]([H:50])... | [
4.5306291580200195,
-1.2669379711151123,
-0.9316610097885132,
-2.4329071044921875,
-4.725802898406982,
-1.8659820556640625,
-3.9209420680999756,
-0.19475199282169342,
-2.0916290283203125,
0.7187349796295166,
0.6890400052070618,
0.8825269937515259,
2.7212209701538086,
0.5234119892120361,
... | [
-1131812
] | [
25.423059463500977,
-19.192707061767578,
-1.582852840423584,
-0.4244551658630371,
-1.3286994695663452,
-5.664681434631348,
5.678346633911133,
-10.279756546020508,
4.346648216247559,
38.0548095703125,
9.469189643859863,
-19.97760581970215,
5.524027347564697,
14.257412910461426,
-41.137825... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
4.821094036102295,
3.6317338943481445,
-5.145205020904541,
1.256255030632019,
3.1020278930664062,
6.484155178070068,
3.0629119873046875,
4.9731340408325195,
-4.75521183013916,
-2.8250999450683594,
-3.2843658924102783,
-2.7292768955230713,
-1.5131230354309082,
0.23275400698184967,
3.93256... | [
-856470.625
] | [
2.905369520187378,
18.29088592529297,
-14.39479923248291,
-2.0406675338745117,
1.7691619396209717,
-1.9124127626419067,
-1.1550489664077759,
8.175548553466797,
1.6229288578033447,
-0.8478715419769287,
-1.1660901308059692,
-9.691574096679688,
11.233474731445312,
-16.835458755493164,
-9.45... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
7.393199920654297,
2.085653066635132,
0.1430020034313202,
-2.1669249534606934,
-5.964107990264893,
0.41847100853919983,
7.5387067794799805,
2.657900094985962,
2.3385848999023438,
0.17852100729942322,
6.086338043212891,
0.19685199856758118,
-2.3810949325561523,
-1.5525089502334595,
-1.382... | [
-856403.9375
] | [
-18.91410255432129,
20.100038528442383,
88.5118179321289,
33.54812240600586,
36.184852600097656,
13.806196212768555,
5.748581886291504,
16.028064727783203,
11.613971710205078,
-10.62529468536377,
9.72109603881836,
16.47004508972168,
1.503627061843872,
14.848716735839844,
10.4552259445190... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
-3.732598066329956,
6.676494121551514,
-0.3087660074234009,
7.214546203613281,
1.5011199712753296,
1.2300139665603638,
-4.390207767486572,
5.977122783660889,
1.7257750034332275,
-3.8109889030456543,
-3.3764119148254395,
0.27324000000953674,
3.5882439613342285,
-1.161152958869934,
2.45235... | [
-856466.875
] | [
-17.50838851928711,
8.958587646484375,
1.8891042470932007,
-1.7913830280303955,
0.2776244282722473,
-5.426673889160156,
-8.088629722595215,
17.32368278503418,
-2.661914348602295,
-25.474475860595703,
-9.718491554260254,
7.317205905914307,
-23.630516052246094,
-10.204253196716309,
1.75521... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
4.2880988121032715,
-4.37100887298584,
-3.2873289585113525,
-1.8174890279769897,
1.3966790437698364,
7.050313949584961,
5.929964065551758,
-4.0390448570251465,
-1.7156469821929932,
0.7280719876289368,
1.5582760572433472,
-4.6095871925354,
0.15117600560188293,
3.5604019165039062,
3.427472... | [
-856405.9375
] | [
25.11102867126465,
2.3326144218444824,
20.793489456176758,
-22.806190490722656,
-0.2178412526845932,
78.7431640625,
31.612028121948242,
-20.562070846557617,
-16.356388092041016,
-53.52412033081055,
11.354019165039062,
1.1748307943344116,
-9.985471725463867,
-34.22661209106445,
-15.493454... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])[C:10](=[C:9]([H:33])[C:6](=[O:1])[O:3][H:31]... | [
-3.9862420558929443,
6.313025951385498,
-0.8734599947929382,
6.665977954864502,
2.272167921066284,
0.7508130073547363,
-3.3904569149017334,
7.186433792114258,
1.0454820394515991,
-3.580657958984375,
-3.8416941165924072,
0.5514349937438965,
3.898509979248047,
-1.15025794506073,
2.23828291... | [
-856394.0625
] | [
-51.73540496826172,
29.90276527404785,
-37.67655563354492,
10.705706596374512,
11.420783996582031,
-10.845298767089844,
-9.009346008300781,
40.151527404785156,
47.62899398803711,
38.89712142944336,
15.622536659240723,
28.696910858154297,
-23.84771156311035,
-11.82490062713623,
22.6913394... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
-2.571938991546631,
1.5504759550094604,
-6.299424171447754,
0.8301560282707214,
6.392230987548828,
3.506424903869629,
-4.291469097137451,
1.212805986404419,
-4.854219913482666,
1.3211430311203003,
-5.355555057525635,
0.15258300304412842,
2.546945095062256,
2.0775649547576904,
4.248521804... | [
-856407.9375
] | [
-15.496885299682617,
-9.473124504089355,
-39.4791145324707,
9.429363250732422,
-43.86399459838867,
-10.62016487121582,
54.64693832397461,
-24.383256912231445,
10.102991104125977,
-10.41769790649414,
-2.135233163833618,
23.700714111328125,
12.353153228759766,
11.484999656677246,
19.740003... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
1.854377031326294,
3.6918160915374756,
6.94035005569458,
5.450981140136719,
0.334991991519928,
-3.8194708824157715,
3.5204811096191406,
2.2094130516052246,
7.3047590255737305,
-5.0172319412231445,
-0.18724000453948975,
2.0201120376586914,
1.8066699504852295,
-2.100641965866089,
-2.288688... | [
-856466.625
] | [
8.739253044128418,
-1.2963656187057495,
22.610105514526367,
-1.5434848070144653,
1.1120558977127075,
2.5829873085021973,
-1.0816514492034912,
-4.56407356262207,
-7.493532657623291,
-0.6306480765342712,
-0.9036062955856323,
-4.1251606941223145,
-31.179264068603516,
-9.735984802246094,
5.7... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
-6.479862213134766,
-1.1091059446334839,
2.2322099208831787,
1.7444440126419067,
0.07557199895381927,
-6.149651050567627,
-5.740560054779053,
-2.292048931121826,
4.057805061340332,
2.422508955001831,
1.947898030281067,
5.832248210906982,
3.1905360221862793,
2.468204975128174,
-2.36273598... | [
-856470.75
] | [
11.285661697387695,
-28.419679641723633,
32.7548942565918,
1.3841638565063477,
3.9208877086639404,
11.669407844543457,
10.384068489074707,
7.323399543762207,
-18.522062301635742,
-1.04448664188385,
-19.583620071411133,
8.40603256225586,
-13.716707229614258,
-22.060457229614258,
5.1479883... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
-0.6309620141983032,
1.7335419654846191,
2.698899984359741,
4.574660778045654,
4.815474987030029,
-2.0694079399108887,
4.303218841552734,
-3.666883945465088,
-3.381174087524414,
-1.7230080366134644,
0.5414350032806396,
4.130191802978516,
-1.3034429550170898,
2.0185129642486572,
0.2312259... | [
-3937272
] | [
31.719345092773438,
-3.1181092262268066,
-31.97017478942871,
1.9584925174713135,
2.0034172534942627,
-0.8660869002342224,
-5.57354736328125,
8.050768852233887,
0.610012412071228,
-2.456306219100952,
-35.165138244628906,
5.041802883148193,
-13.642350196838379,
-6.202407360076904,
-14.4610... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
6.642845153808594,
2.724097967147827,
-2.8976008892059326,
1.0422650575637817,
-4.85624885559082,
4.855992794036865,
5.243135929107666,
3.494520902633667,
-4.527185916900635,
-1.9803849458694458,
5.167514801025391,
-1.0345419645309448,
-1.8596869707107544,
-1.2382949590682983,
3.58992791... | [
-856461.1875
] | [
4.171036720275879,
21.745332717895508,
-11.684283256530762,
-3.5399842262268066,
28.74663543701172,
-17.338756561279297,
0.4927299916744232,
-3.0200703144073486,
24.116914749145508,
-9.699803352355957,
26.079082489013672,
-12.376883506774902,
2.6539053916931152,
-8.66125202178955,
12.314... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
-4.5002851486206055,
-4.071549892425537,
4.076517105102539,
1.2450430393218994,
0.34299901127815247,
-6.1488728523254395,
-5.833609104156494,
-2.4366140365600586,
3.294348955154419,
3.254754066467285,
2.0231049060821533,
5.678297996520996,
1.691038966178894,
3.209517002105713,
-2.2918310... | [
-856467.25
] | [
-17.527286529541016,
-11.998181343078613,
3.874223232269287,
6.208986282348633,
8.689340591430664,
28.91048812866211,
6.90307092666626,
-8.936992645263672,
-3.463916063308716,
6.8343610763549805,
-8.150296211242676,
-7.4803547859191895,
-14.403096199035645,
-32.90611267089844,
-6.9640603... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
5.138899803161621,
5.997331142425537,
-0.7586269974708557,
3.4444260597229004,
-4.788177013397217,
2.5868170261383057,
6.64103889465332,
5.471468925476074,
0.920428991317749,
-5.102675914764404,
3.3527588844299316,
-0.5726839900016785,
-0.5616880059242249,
-2.1126670837402344,
2.64889502... | [
-856415.9375
] | [
22.662090301513672,
15.295278549194336,
10.695176124572754,
-17.973464965820312,
29.951139450073242,
-18.171875,
-76.87108612060547,
-83.16239166259766,
8.62709903717041,
32.04771041870117,
2.9036097526550293,
29.647275924682617,
-13.29726791381836,
7.578356742858887,
13.075410842895508,... |
[H:27][c:8]1[c:10]([c:12]2[c:13]([c:11]([c:9]1[H:28])[F:4])[C:24]3([C:22]([C:21]([C:23]3([H:47])[H:48])([H:43])[H:44])([H:45])[H:46])[C:20]([N:15]2[C:5](=[O:1])[C:17]([H:32])([H:33])[H:34])([H:41])[H:42])[H:29].[H:52][C@@:26]([C:7](=[O:3])[N:14]([H:30])[C:19]([H:38])([H:39])[H:40])([C:25]([H:49])([H:50])[H:51])[N:16]([... | [
1.508126974105835,
5.505475997924805,
2.823107957839966,
-4.066854953765869,
-3.0847620964050293,
-2.065438985824585,
0.3430429995059967,
-3.494813919067383,
-2.97393798828125,
2.138021945953369,
-0.9724060297012329,
0.6400669813156128,
0.7811470031738281,
4.530320167541504,
2.6776850223... | [
-771514.875
] | [
2.765169858932495,
-17.057920455932617,
-1.9763189554214478,
2.3225016593933105,
-10.443927764892578,
-1.7147648334503174,
-4.831005096435547,
1.6374895572662354,
9.45946979522705,
-4.121036529541016,
11.005558967590332,
5.753955841064453,
14.057059288024902,
26.7192440032959,
-1.5364931... |
[H:27][c:8]1[c:10]([c:12]2[c:13]([c:11]([c:9]1[H:28])[F:4])[C:24]3([C:22]([C:21]([C:23]3([H:47])[H:48])([H:43])[H:44])([H:45])[H:46])[C:20]([N:15]2[C:5](=[O:1])[C:17]([H:32])([H:33])[H:34])([H:41])[H:42])[H:29].[H:52][C@@:26]([C:7](=[O:3])[N:14]([H:30])[C:19]([H:38])([H:39])[H:40])([C:25]([H:49])([H:50])[H:51])[N:16]([... | [
2.779923915863037,
1.2566150426864624,
1.1094590425491333,
-5.373898029327393,
4.002338886260986,
1.719939947128296,
-1.7784310579299927,
2.6095800399780273,
2.2533090114593506,
3.315403938293457,
-5.1984639167785645,
-1.1416569948196411,
2.0370960235595703,
0.29266199469566345,
0.965735... | [
-771508.1875
] | [
3.041254997253418,
-17.328651428222656,
-0.00784539245069027,
8.264750480651855,
-6.695558071136475,
-0.936044454574585,
-10.301602363586426,
-10.19727611541748,
-1.3869422674179077,
-2.9175360202789307,
10.279828071594238,
4.613662242889404,
13.363823890686035,
26.882118225097656,
-6.29... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])[C:10](=[C:9]([H:33])[C:6](=[O:1])[O:3][H:31]... | [
3.9041171073913574,
6.961637020111084,
1.9876970052719116,
-1.1612050533294678,
-2.7500529289245605,
6.009064197540283,
5.816228866577148,
5.767383098602295,
2.6319420337677,
0.7685340046882629,
0.45632898807525635,
-5.55950403213501,
-0.26552700996398926,
-3.027733087539673,
1.215649962... | [
-856392.5625
] | [
50.465476989746094,
-69.76204681396484,
28.5926513671875,
6.785786151885986,
-15.948281288146973,
-5.057929992675781,
-55.75898361206055,
-4.345317840576172,
-6.194591522216797,
68.26077270507812,
3.7764997482299805,
46.16733169555664,
13.492636680603027,
3.434680938720703,
19.9057140350... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
2.7211930751800537,
1.9375009536743164,
0.9315940141677856,
-6.204028129577637,
-2.8686859607696533,
3.198652982711792,
-4.451125144958496,
4.757318019866943,
0.40638700127601624,
3.1687729358673096,
2.1737060546875,
-1.1827110052108765,
0.5903379917144775,
-1.5852890014648438,
2.2944319... | [
-3937270
] | [
-5.484857559204102,
-30.022907257080078,
19.194971084594727,
7.446490287780762,
-2.486628770828247,
-0.733359158039093,
7.48367166519165,
-3.4850094318389893,
-1.3099042177200317,
20.05750274658203,
-23.494949340820312,
-53.02964782714844,
20.184907913208008,
-11.205863952636719,
1.16229... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
-2.142340898513794,
3.0008809566497803,
-0.8599579930305481,
-0.8273440003395081,
-7.192370891571045,
-2.7566750049591064,
5.720940113067627,
-1.5965720415115356,
-1.786167025566101,
-0.3890010118484497,
4.140017032623291,
-0.048576999455690384,
-1.9628889560699463,
-1.306311011314392,
1... | [
-3937272.75
] | [
11.4855318069458,
-11.117294311523438,
20.660655975341797,
7.35244607925415,
11.044166564941406,
2.3545923233032227,
-21.44857406616211,
6.465877532958984,
4.893592834472656,
21.554649353027344,
-10.592578887939453,
32.16391372680664,
-3.265077590942383,
17.477466583251953,
-5.5167441368... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
2.762603998184204,
2.9789741039276123,
0.6943269968032837,
-4.304454803466797,
-5.165699005126953,
-0.07446499913930893,
0.6773430109024048,
-3.338305950164795,
-6.868680953979492,
3.1638200283050537,
2.757154941558838,
2.843574047088623,
1.5293140411376953,
1.4750679731369019,
-1.076249... | [
-3937272.25
] | [
-10.237627983093262,
4.894848823547363,
-17.510568618774414,
11.697466850280762,
4.102500915527344,
-5.355643272399902,
-4.857938766479492,
-6.121609210968018,
0.5633112192153931,
-8.760416984558105,
-1.1119574308395386,
25.583932876586914,
10.688395500183105,
-9.032057762145996,
-3.4025... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
2.2920689582824707,
2.2520039081573486,
3.2809290885925293,
-0.7152420282363892,
-2.8579909801483154,
-5.332303047180176,
-6.589466094970703,
0.8266519904136658,
-0.09450499713420868,
3.526106119155884,
2.906464099884033,
1.4629900455474854,
1.9646830558776855,
-1.1100460290908813,
0.748... | [
-3937231.5
] | [
12.092658042907715,
-28.67131805419922,
-58.6765022277832,
0.8918322920799255,
-0.2709790766239166,
0.9069408178329468,
40.36456298828125,
-22.000442504882812,
-3.720871686935425,
-18.18816566467285,
-31.165260314941406,
5.497107982635498,
-28.545427322387695,
-8.779911041259766,
21.5418... |
[H:41][c:17]1[c:20]([c:28]([c:21]([c:18]([c:26]1[C:7]2=[C:8]([C:30]([C:29]([O:5][c:24]3[c:27]2[c:19]([c:11]([c:22]([c:14]3[H:38])[F:2])[H:35])[H:43])([H:46])[H:47])([H:48])[H:49])[c:25]4[c:15]([c:12]([c:23]([c:13]([c:16]4[H:40])[H:37])[O:4][H:32])[H:36])[H:39])[H:42])[H:45])/[C:10](=[C:9](\[H:33])/[C:6](=[O:1])[O:3][H:... | [
4.135584831237793,
-5.6333489418029785,
0.47512200474739075,
-6.069704055786133,
0.6304919719696045,
2.02931809425354,
4.754010200500488,
-5.449895858764648,
2.685615062713623,
5.3774309158325195,
2.817883014678955,
-1.3626550436019897,
-2.1576480865478516,
3.2563540935516357,
2.25225806... | [
-856387.9375
] | [
17.669466018676758,
-9.551807403564453,
34.61393356323242,
12.536636352539062,
7.6071271896362305,
-4.521856784820557,
28.41240692138672,
-27.610759735107422,
-115.1611557006836,
22.95026206970215,
55.95092010498047,
62.566123962402344,
16.123577117919922,
-4.604232311248779,
-27.3470420... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
3.782149076461792,
-0.6941019892692566,
0.4316349923610687,
-6.052331924438477,
-0.29944199323654175,
0.7441049814224243,
0.48582199215888977,
5.374070167541504,
-0.3851970136165619,
2.680577039718628,
1.0366170406341553,
1.3027009963989258,
2.160317897796631,
-3.1881508827209473,
-2.252... | [
-3937277.5
] | [
31.074949264526367,
-26.107707977294922,
-28.33574104309082,
12.763854026794434,
4.566352367401123,
-3.0569138526916504,
-6.52557897567749,
13.820796012878418,
4.768083095550537,
-36.571319580078125,
-15.242985725402832,
-4.700494766235352,
8.652356147766113,
9.034701347351074,
3.2097876... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
-1.9637420177459717,
-0.4279569983482361,
1.8238999843597412,
2.9773669242858887,
2.2317259311676025,
5.764369010925293,
3.7644729614257812,
5.22102689743042,
-2.4634220600128174,
-3.8825221061706543,
-1.278027057647705,
1.1358070373535156,
-0.3245700001716614,
-2.665287971496582,
-0.671... | [
-3937267
] | [
13.08964729309082,
18.005535125732422,
-5.764477729797363,
3.510585308074951,
-4.428589820861816,
-23.53960609436035,
-3.1116833686828613,
-12.008042335510254,
7.922792911529541,
-20.23724365234375,
0.8840367197990417,
-22.61000633239746,
-13.818520545959473,
-9.56826114654541,
-19.72273... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
3.068380117416382,
1.6073729991912842,
1.0920929908752441,
-5.605317115783691,
2.464893102645874,
-4.478449821472168,
-0.6642029881477356,
-4.718293190002441,
-3.4752860069274902,
3.73653507232666,
-0.39851799607276917,
1.7650350332260132,
-1.533655047416687,
2.2863380908966064,
1.190716... | [
-3937279.25
] | [
-14.586288452148438,
6.115370273590088,
2.308140277862549,
7.619670867919922,
-5.758102893829346,
3.737870454788208,
-4.033730506896973,
6.33461332321167,
-4.040599822998047,
-7.857796669006348,
-28.398944854736328,
16.410572052001953,
19.900535583496094,
-5.229354381561279,
0.6284993886... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
2.558018922805786,
-2.595810890197754,
-1.5007259845733643,
-1.8678950071334839,
4.69895076751709,
-1.669862985610962,
-5.241849899291992,
0.7100229859352112,
4.373542785644531,
3.0035200119018555,
-0.6696509718894958,
-2.4379079341888428,
1.0677969455718994,
-3.8726189136505127,
0.26537... | [
-3937277.5
] | [
-6.392588138580322,
-1.3566076755523682,
28.255130767822266,
4.130832672119141,
-4.854129791259766,
-3.3506617546081543,
-3.196798086166382,
-8.773857116699219,
9.099676132202148,
-6.266936302185059,
-9.081807136535645,
5.152968883514404,
5.125585556030273,
3.3456778526306152,
5.16444158... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
-2.5820870399475098,
1.2990260124206543,
-0.19392000138759613,
-1.1729739904403687,
-6.763432025909424,
-3.381042003631592,
6.492763042449951,
-2.4825799465179443,
-2.3076059818267822,
-2.802510976791382,
3.3849759101867676,
0.2113959938287735,
0.4598909914493561,
-1.2140430212020874,
2.... | [
-3937209.75
] | [
31.048870086669922,
-31.48365592956543,
0.4715785086154938,
-4.875351428985596,
29.75700569152832,
17.24117660522461,
-32.98701477050781,
0.3200163245201111,
0.9058285355567932,
-18.141437530517578,
30.01459312438965,
-36.380409240722656,
-2.1133453845977783,
-1.5355113744735718,
23.7300... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
0.6311420202255249,
-0.2866019904613495,
-3.3498599529266357,
-0.8220300078392029,
5.498565196990967,
-1.6728240251541138,
-3.333983898162842,
0.5495179891586304,
4.579279899597168,
-1.2393540143966675,
0.18694999814033508,
-2.315438985824585,
3.9749979972839355,
-1.8872259855270386,
-0.... | [
-3937269.75
] | [
28.781566619873047,
-18.70355224609375,
9.48690414428711,
10.119071960449219,
-21.841224670410156,
7.514150619506836,
-2.7718899250030518,
-0.9521099328994751,
2.9989936351776123,
-0.7789955139160156,
-15.710389137268066,
28.518220901489258,
-6.701464653015137,
-12.993840217590332,
-1.33... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
-2.430063009262085,
-0.8645009994506836,
1.7123479843139648,
2.670989990234375,
2.1674110889434814,
5.841750144958496,
3.3158740997314453,
5.028261184692383,
-2.5731139183044434,
-4.151658058166504,
-1.3876030445098877,
0.5503860116004944,
-0.38115501403808594,
-2.639163017272949,
-0.234... | [
-3937223.75
] | [
72.09329986572266,
19.239675521850586,
112.02388000488281,
7.075614929199219,
22.267684936523438,
23.49298667907715,
1.7141399383544922,
1.8128511905670166,
20.283367156982422,
-39.76060104370117,
-12.178884506225586,
-58.48810577392578,
7.1981706619262695,
-4.0406270027160645,
-15.25313... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
0.2592340111732483,
0.922527015209198,
-2.4956040382385254,
-4.872035980224609,
-3.7189910411834717,
2.5774850845336914,
1.3140230178833008,
-6.480979919433594,
-2.6539969444274902,
0.4034770131111145,
3.0773329734802246,
-2.894634962081909,
2.1925458908081055,
1.5417979955673218,
0.7630... | [
-3937275
] | [
6.560251235961914,
-30.587871551513672,
9.198248863220215,
10.444287300109863,
2.4760560989379883,
-3.09958553314209,
-0.4228270351886749,
15.466285705566406,
14.732818603515625,
8.754412651062012,
27.872848510742188,
-2.3702938556671143,
6.7946906089782715,
15.30290412902832,
-0.3132192... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
1.4660409688949585,
0.4064899981021881,
-3.594496965408325,
-3.2286009788513184,
3.072374105453491,
2.6176939010620117,
0.7375969886779785,
-3.885427951812744,
5.621607780456543,
-0.158842995762825,
1.8452420234680176,
-3.549062967300415,
2.2920539379119873,
-2.668344020843506,
-0.803921... | [
-3937272.75
] | [
45.12566375732422,
-35.0964241027832,
-1.2025351524353027,
1.0418765544891357,
-0.6778247952461243,
2.1386566162109375,
1.253221869468689,
8.581460952758789,
-9.707735061645508,
-21.051761627197266,
4.1512675285339355,
11.792915344238281,
-12.798779487609863,
-22.073719024658203,
31.3007... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
-3.1549689769744873,
0.7119770050048828,
-2.094532012939453,
2.000088930130005,
-4.056031227111816,
3.0471489429473877,
6.64524507522583,
2.605545997619629,
0.3242360055446625,
-3.881179094314575,
-0.8582969903945923,
-0.8372560143470764,
-1.1671710014343262,
2.1713509559631348,
-2.97983... | [
-3937233.5
] | [
28.658599853515625,
22.934066772460938,
-3.8096718788146973,
0.9135612845420837,
-4.274121284484863,
3.839911460876465,
14.365195274353027,
7.271218776702881,
0.20233070850372314,
17.39862632751465,
-4.095900535583496,
-6.489795684814453,
27.93732261657715,
-4.584469318389893,
38.3519935... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
0.8835859894752502,
0.7773470282554626,
-2.7374460697174072,
-4.454413890838623,
-4.168584823608398,
3.2443950176239014,
1.680717945098877,
-6.300847053527832,
-2.1314868927001953,
0.7261189818382263,
2.8849520683288574,
-3.3314459323883057,
1.8876320123672485,
1.999696969985962,
0.82270... | [
-3937216
] | [
38.16019821166992,
-125.6777114868164,
-43.04596710205078,
-49.547603607177734,
-28.755929946899414,
22.341259002685547,
-11.631391525268555,
-6.281285762786865,
-4.602457046508789,
-51.8704948425293,
83.85400390625,
22.149805068969727,
-12.277894973754883,
-42.2110710144043,
12.73479652... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
1.06387197971344,
0.7393410205841064,
2.8447699546813965,
1.5107849836349487,
0.15060900151729584,
-7.2460618019104,
0.4875519871711731,
6.324397087097168,
-1.315845012664795,
-0.7451040148735046,
0.20062200725078583,
4.061138153076172,
2.379733085632324,
-1.1297270059585571,
-0.66242802... | [
-3937219.5
] | [
-3.6112234592437744,
-53.15392303466797,
-6.20302152633667,
-5.256908416748047,
5.466455936431885,
13.869690895080566,
6.8797125816345215,
32.9987678527832,
-13.221108436584473,
9.786957740783691,
-100.51591491699219,
-29.382749557495117,
17.01117515563965,
-17.458059310913086,
-26.58678... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
3.9691059589385986,
1.4540259838104248,
0.24677500128746033,
-5.7445478439331055,
0.7890130281448364,
-1.2216730117797852,
-2.026854991912842,
-6.477595806121826,
0.6821359992027283,
3.814249038696289,
2.3455491065979004,
-1.7297459840774536,
2.1215178966522217,
1.6548429727554321,
2.195... | [
-3937274.5
] | [
3.051304817199707,
-13.994698524475098,
31.584976196289062,
13.014007568359375,
-2.9486377239227295,
11.331315994262695,
5.837459087371826,
6.185741901397705,
7.036820888519287,
-28.948312759399414,
-3.138658285140991,
-38.800804138183594,
18.359722137451172,
0.2209184616804123,
-5.97099... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
1.1020499467849731,
3.6453750133514404,
0.011965000070631504,
0.3168010115623474,
-6.687204837799072,
-0.790008008480072,
-3.5284910202026367,
-1.547813057899475,
-6.445757865905762,
2.465756893157959,
3.262442111968994,
1.664160966873169,
-1.3813179731369019,
-0.28467100858688354,
1.190... | [
-3937273.25
] | [
-33.33781814575195,
-14.658687591552734,
-5.427801609039307,
-0.06444106996059418,
16.17317771911621,
-3.1857876777648926,
5.067695140838623,
-0.6829356551170349,
1.9950170516967773,
8.691948890686035,
-28.721864700317383,
29.252126693725586,
1.3704605102539062,
8.022136688232422,
6.3492... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
1.8748010396957397,
-3.8095619678497314,
-0.771120011806488,
-6.023111820220947,
1.958704948425293,
-2.058856964111328,
-0.1819709986448288,
5.6213297843933105,
2.96907901763916,
3.2931458950042725,
-2.8205909729003906,
-2.0941898822784424,
0.7672920227050781,
-3.0497078895568848,
1.4965... | [
-3937279.75
] | [
-34.925472259521484,
-14.669428825378418,
18.50185203552246,
6.6886210441589355,
-7.341096878051758,
9.849593162536621,
-6.9465742111206055,
-13.56972885131836,
-3.7019436359405518,
7.605071067810059,
6.840332984924316,
-20.581111907958984,
-10.976402282714844,
12.317364692687988,
18.514... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
2.1884379386901855,
-1.764389991760254,
-1.9801050424575806,
-0.6341339945793152,
4.807378768920898,
-2.266005039215088,
-3.230323076248169,
1.5624749660491943,
4.495491981506348,
2.3963229656219482,
0.40884101390838623,
-1.5525439977645874,
0.8164610266685486,
-3.9377288818359375,
-1.22... | [
-3937224.75
] | [
-26.660160064697266,
-8.989842414855957,
16.789592742919922,
7.66128396987915,
-20.488012313842773,
-13.132245063781738,
-2.695056915283203,
-16.277727127075195,
-7.561960697174072,
-1.3559235334396362,
-20.408231735229492,
-13.038745880126953,
3.6110312938690186,
-18.61935806274414,
11.... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
3.707890033721924,
0.08880600333213806,
0.6656590104103088,
-6.051722049713135,
-1.0742290019989014,
0.16899999976158142,
0.05540899932384491,
5.210413932800293,
-1.831976056098938,
2.4648940563201904,
1.6899230480194092,
1.4344899654388428,
2.7579519748687744,
-3.334289073944092,
-1.015... | [
-3937223.25
] | [
20.73895835876465,
-48.735130310058594,
-11.277013778686523,
1.2513697147369385,
11.64444637298584,
-3.8173487186431885,
-3.929563045501709,
-21.159648895263672,
10.444416046142578,
-96.95219421386719,
-15.489341735839844,
59.851234436035156,
-33.2233772277832,
-18.179174423217773,
21.09... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
-3.3178069591522217,
0.40038299560546875,
-1.6063790321350098,
0.9017400145530701,
-4.3573899269104,
3.0420100688934326,
6.014157772064209,
2.1380209922790527,
0.4994629919528961,
-3.4497909545898438,
-0.713703989982605,
0.35523900389671326,
-1.708644986152649,
1.6878459453582764,
-3.413... | [
-3937280
] | [
-2.358466386795044,
-13.773957252502441,
-27.707094192504883,
-0.16765493154525757,
18.17874526977539,
-16.311336517333984,
-7.880815029144287,
-7.906047821044922,
-2.927208662033081,
29.635173797607422,
-0.9888976812362671,
11.463722229003906,
-0.5703277587890625,
-11.11441707611084,
-4... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
3.4407811164855957,
1.3992489576339722,
-0.0640449970960617,
-5.981809139251709,
-3.4764909744262695,
2.195240020751953,
-4.223658084869385,
4.920026779174805,
2.1577939987182617,
4.351696968078613,
0.750236988067627,
-1.9412130117416382,
1.8039050102233887,
-1.5755809545516968,
0.273537... | [
-3937227.5
] | [
-34.99699783325195,
0.11393842846155167,
22.417240142822266,
14.594542503356934,
16.668262481689453,
-5.065789699554443,
-25.114166259765625,
21.651317596435547,
-1.5385031700134277,
-8.726134300231934,
4.3644700050354,
22.83267593383789,
0.12356966733932495,
20.199230194091797,
-33.0524... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
3.994781970977783,
1.3276809453964233,
-0.44428300857543945,
-3.406399965286255,
-2.9895360469818115,
-3.3192389011383057,
-3.956731081008911,
-0.5959579944610596,
4.674034118652344,
4.396459102630615,
-0.8092730045318604,
-0.38651299476623535,
1.9916739463806152,
2.909162998199463,
-1.0... | [
-3937274.25
] | [
-22.01730728149414,
1.4555751085281372,
19.82771110534668,
-2.245601177215576,
7.257918357849121,
2.2190043926239014,
0.18552881479263306,
4.095736980438232,
1.203189730644226,
-6.284658432006836,
-46.414573669433594,
17.55625343322754,
-23.465309143066406,
-13.72353458404541,
-3.6797485... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
3.5593769550323486,
2.5156280994415283,
-0.20836800336837769,
-6.746009826660156,
1.480226993560791,
-0.13238799571990967,
-2.575421094894409,
-5.660213947296143,
1.2122279405593872,
3.41806697845459,
2.0084331035614014,
-2.4554879665374756,
1.7164939641952515,
2.6829800605773926,
1.7568... | [
-3937219.25
] | [
-19.016754150390625,
-54.506290435791016,
-52.43102264404297,
-8.833168983459473,
12.1037015914917,
-3.8360493183135986,
7.3926005363464355,
23.355194091796875,
1.9353606700897217,
9.196036338806152,
-24.51120948791504,
39.70356369018555,
14.08773136138916,
-20.918655395507812,
-21.70268... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
2.0390028953552246,
2.8401029109954834,
1.729490041732788,
-5.052346229553223,
-1.1109470129013062,
-3.862734079360962,
-4.843201160430908,
-4.596447944641113,
3.8637449741363525,
2.547455072402954,
3.616992950439453,
-0.2705560028553009,
1.0134270191192627,
-0.8563299775123596,
-0.59806... | [
-3937276.25
] | [
3.564774990081787,
-29.768356323242188,
2.487177848815918,
4.1884446144104,
5.400833606719971,
5.248302936553955,
0.7732134461402893,
7.936182022094727,
-3.415539264678955,
14.58537483215332,
-14.88936710357666,
-46.432411193847656,
9.563886642456055,
19.95377540588379,
15.77837562561035... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
1.9619970321655273,
0.9569090008735657,
-3.6378960609436035,
-5.4132080078125,
-4.061954021453857,
-0.32104000449180603,
-1.2681620121002197,
-1.069219946861267,
6.503505229949951,
1.7967150211334229,
3.1599419116973877,
-3.3577730655670166,
2.986846923828125,
-0.3526279926300049,
-1.198... | [
-3937279
] | [
4.740726470947266,
-25.46226692199707,
14.632833480834961,
8.581521987915039,
0.9126873016357422,
-1.1517724990844727,
1.9389312267303467,
-4.47998571395874,
-17.122528076171875,
-10.998819351196289,
7.106203556060791,
33.24087905883789,
17.880035400390625,
1.9869972467422485,
-2.3223297... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
0.8662930130958557,
1.4269169569015503,
3.533890962600708,
-0.8507779836654663,
-3.645977020263672,
-5.738169193267822,
-6.6074957847595215,
0.6590589880943298,
-0.8640009760856628,
2.5520620346069336,
2.7707810401916504,
3.0802559852600098,
1.883970022201538,
-1.0507299900054932,
0.2006... | [
-3937273.5
] | [
-32.37421417236328,
-32.361202239990234,
11.818442344665527,
-5.4243927001953125,
3.557281732559204,
25.598628997802734,
1.7369965314865112,
-5.528473377227783,
-2.753121852874756,
13.413772583007812,
3.399637460708618,
-38.96322250366211,
5.506119251251221,
-1.4198641777038574,
6.210079... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:2... | [
0.6050840020179749,
3.8138699531555176,
-0.08464500308036804,
-0.38694900274276733,
-6.888782024383545,
-0.9192190170288086,
-3.1079940795898438,
-0.8270949721336365,
-6.358913898468018,
2.344510078430176,
2.9613659381866455,
0.6749140024185181,
-1.8603730201721191,
-0.014608999714255333,
... | [
-3937221
] | [
-81.2855453491211,
87.9703598022461,
-76.04164123535156,
4.008251667022705,
21.962188720703125,
-1.606507658958435,
4.265599727630615,
-0.10951650142669678,
15.933063507080078,
105.9056396484375,
-19.387388229370117,
77.35057830810547,
22.074861526489258,
7.976508140563965,
6.54914855957... |
[H:35][c:14]1[c:10]([c:16]([c:12]([c:18]-2[c:20]1[N:23]([c:21]3[c:19]2[c:13]([c:17]([c:11]([c:15]3[H:36])[H:32])[Br:3])[H:34])[C:27]([H:45])([H:46])[C@@:28]([H:47])([C:26]([H:43])([H:44])[N:22]4[C:9](=[C:8]([C:7](=[N:4][C:6]4=[O:1])[C:24]([H:37])([H:38])[H:39])[H:30])[C:25]([H:40])([H:41])[H:42])[O:5][H:29])[H:33])[Br:... | [
2.6196329593658447,
0.41717401146888733,
-1.7850379943847656,
-7.386232852935791,
0.24915100634098053,
2.2913548946380615,
-4.0032548904418945,
-2.0928220748901367,
-5.376576900482178,
4.612281799316406,
-0.39767101407051086,
-1.0883220434188843,
0.13672100007534027,
-0.36598101258277893,
... | [
-3937278.75
] | [
-0.6048209071159363,
-6.76934814453125,
7.911157608032227,
-9.525128364562988,
-4.1201019287109375,
0.878144383430481,
-0.20771078765392303,
3.3971970081329346,
17.489803314208984,
6.403955459594727,
-15.91379451751709,
-8.41811466217041,
-21.26152229309082,
2.1652557849884033,
-1.460464... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.