smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
-0.0970740020275116,
3.8583199977874756,
-2.112226963043213,
1.561903953552246,
-1.2156950235366821,
2.7640419006347656,
0.5283430218696594,
3.4867730140686035,
-1.2169640064239502,
0.7985849976539612,
2.560547113418579,
0.9756439924240112,
-2.2523629665374756,
1.505774974822998,
2.87259... | [
-898029.25
] | [
6.2235941886901855,
-6.50595235824585,
10.04691219329834,
-29.98499298095703,
4.380600929260254,
-19.859128952026367,
-9.030406951904297,
8.861021995544434,
-13.22953987121582,
14.96402359008789,
-1.279860258102417,
-11.016194343566895,
-22.006301879882812,
-40.507442474365234,
-28.46020... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
1.1429729461669922,
3.956015110015869,
0.6900020241737366,
0.7718279957771301,
-1.0483349561691284,
-0.084368996322155,
2.401365041732788,
3.4526429176330566,
-1.180703043937683,
-1.364982008934021,
-3.073862075805664,
1.8998969793319702,
1.6317410469055176,
3.1578760147094727,
-0.124104... | [
-897961.375
] | [
38.06535339355469,
-29.81416130065918,
-49.8425407409668,
-70.32935333251953,
-2.9131970405578613,
-22.63654899597168,
-1.4505022764205933,
24.779674530029297,
20.128522872924805,
28.243694305419922,
-9.16073989868164,
8.16612720489502,
-46.033782958984375,
17.318119049072266,
35.1808128... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
-0.004292000085115433,
2.9203360080718994,
-3.663506031036377,
2.496933937072754,
-0.9135429859161377,
2.803173065185547,
0.4681040048599243,
1.9410979747772217,
-3.2443149089813232,
1.8623030185699463,
0.9291930198669434,
-1.6376899480819702,
2.6088030338287354,
2.9632599353790283,
0.16... | [
-898028.8125
] | [
21.343198776245117,
-39.167354583740234,
10.234280586242676,
-2.1166300773620605,
8.69894027709961,
-8.110769271850586,
-28.922250747680664,
39.89518737792969,
-7.340149402618408,
3.77636456489563,
-8.237658500671387,
3.6448984146118164,
-23.1168212890625,
20.025253295898438,
41.43288803... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)[C:11](=[C:10]([H:30])[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
-2.130634069442749,
1.2613630294799805,
-3.550405979156494,
-1.3777960538864136,
-0.7583439946174622,
1.0075249671936035,
-0.03334200009703636,
0.25105100870132446,
-3.718337059020996,
1.3584990501403809,
-2.3805699348449707,
0.7612959742546082,
-1.2291489839553833,
0.5840110182762146,
-... | [
-897962.25
] | [
59.60860061645508,
-55.65534591674805,
27.87028694152832,
-47.73847961425781,
-52.43959426879883,
14.549890518188477,
-48.50727081298828,
-1.1812022924423218,
50.32586669921875,
-3.3543426990509033,
10.18220329284668,
-5.300447940826416,
-1.793694257736206,
69.599609375,
-51.718288421630... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
1.7021889686584473,
1.6765940189361572,
5.499536991119385,
1.8157850503921509,
0.9496999979019165,
-2.6031711101531982,
1.793949007987976,
2.155998945236206,
4.4518890380859375,
2.673772096633911,
2.121377944946289,
2.211030960083008,
2.873105049133301,
-0.6252229809761047,
1.76075196266... | [
-898022.4375
] | [
-2.5628652572631836,
10.593676567077637,
-17.545888900756836,
-0.334271103143692,
8.112911224365234,
6.8636860847473145,
11.083888053894043,
-29.111312866210938,
35.30586242675781,
9.200410842895508,
-9.098769187927246,
-3.1140596866607666,
-23.71471405029297,
-1.4951993227005005,
-32.41... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)[C:11](=[C:10]([H:30])[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
-1.810425043106079,
-0.39984700083732605,
-3.800731897354126,
0.7847689986228943,
-0.8937600255012512,
0.5087609887123108,
-2.4796979427337646,
-2.4948439598083496,
-3.1053431034088135,
3.918674945831299,
0.15362200140953064,
0.8277789950370789,
-1.8682130575180054,
-1.271649956703186,
-... | [
-897970.5625
] | [
-23.793256759643555,
-62.623321533203125,
74.52550506591797,
-14.831592559814453,
69.37649536132812,
42.2998046875,
22.841447830200195,
34.961570739746094,
45.29261779785156,
-5.14077615737915,
-11.51520824432373,
39.138206481933594,
47.71385192871094,
38.811397552490234,
-83.21489715576... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
3.7700819969177246,
-3.1153719425201416,
-2.7712109088897705,
-1.0069149732589722,
3.306096076965332,
-0.0777909979224205,
3.542659044265747,
-1.974249005317688,
-2.881782054901123,
1.9706039428710938,
-0.18998000025749207,
-2.6779849529266357,
0.4139710068702698,
-1.1448919773101807,
-0... | [
-897985.625
] | [
-8.259766578674316,
52.969051361083984,
-12.601085662841797,
5.0853400230407715,
-4.84354305267334,
4.1939215660095215,
6.395264625549316,
-58.9886474609375,
14.079341888427734,
-20.649288177490234,
20.955707550048828,
-4.906136512756348,
-31.215312957763672,
33.107330322265625,
65.87138... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
-4.329014778137207,
2.4735898971557617,
2.139086961746216,
1.731971025466919,
-1.8060100078582764,
0.7373499870300293,
-3.565768003463745,
1.649374008178711,
2.5056099891662598,
-1.3399759531021118,
0.9365170001983643,
2.799221992492676,
1.3630520105361938,
2.8042330741882324,
2.05167698... | [
-897980.6875
] | [
52.923095703125,
-61.60047912597656,
25.054574966430664,
-15.061188697814941,
50.233421325683594,
1.210298776626587,
-66.73194122314453,
91.73275756835938,
-29.782611846923828,
-4.387695789337158,
4.829102993011475,
-4.596776008605957,
-12.62610149383545,
-18.278854370117188,
-39.7996139... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
-1.028823971748352,
-2.1927950382232666,
3.096458911895752,
0.8425970077514648,
-0.7061030268669128,
-1.2640299797058105,
-1.6323950290679932,
-3.692600965499878,
1.4961689710617065,
2.274440050125122,
2.4015400409698486,
-3.640738010406494,
-1.0050499439239502,
-2.5726890563964844,
1.89... | [
-897960.375
] | [
-8.98274040222168,
-34.026363372802734,
-64.25912475585938,
-45.843379974365234,
14.754985809326172,
32.18571472167969,
21.02886390686035,
26.28538703918457,
-14.556296348571777,
20.32144546508789,
1.369348168373108,
31.138559341430664,
-31.47545051574707,
2.2298035621643066,
133.7226715... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)[C:11](=[C:10]([H:30])[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
1.6327300071716309,
-3.327022075653076,
-2.247512102127075,
-0.869484007358551,
0.6374930143356323,
-0.5786679983139038,
-0.39208799600601196,
-4.2996368408203125,
-2.139803886413574,
0.042447999119758606,
3.6129539012908936,
-0.9915590286254883,
0.4562720060348511,
-3.2325680255889893,
... | [
-898016.4375
] | [
-1.035378336906433,
-11.403180122375488,
-3.394965410232544,
40.7756462097168,
-2.81298565864563,
34.46400833129883,
8.974823951721191,
19.344026565551758,
2.2109100818634033,
0.6725810766220093,
-0.9027774333953857,
27.524782180786133,
16.270843505859375,
0.3899323344230652,
0.263917505... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
3.5464820861816406,
2.518399953842163,
-4.3369221687316895,
-0.3182780146598816,
1.1482739448547363,
2.496269941329956,
3.3552119731903076,
2.5395190715789795,
-3.188854932785034,
2.808155059814453,
1.5760960578918457,
-1.055999994277954,
1.467218041419983,
-0.8987299799919128,
-1.256507... | [
-898028.25
] | [
-5.969583034515381,
0.573211669921875,
42.187599182128906,
-1.5509886741638184,
-5.922776699066162,
9.804916381835938,
1.4706350564956665,
-6.309075355529785,
-45.91269302368164,
4.080532550811768,
-5.285123825073242,
6.3457350730896,
-27.809282302856445,
-3.400876522064209,
-9.337414741... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
-4.004724979400635,
2.8669049739837646,
-1.875627040863037,
2.0443530082702637,
0.9917169809341431,
2.6438779830932617,
-3.0255539417266846,
3.1832540035247803,
-1.2736209630966187,
-0.7719929814338684,
2.7455360889434814,
-0.6438419818878174,
0.1658570021390915,
-0.027528999373316765,
-... | [
-898020.875
] | [
88.46815490722656,
29.824495315551758,
58.19405746459961,
7.593479633331299,
-10.429335594177246,
-5.445810794830322,
-87.41969299316406,
-32.1766471862793,
-65.61412811279297,
30.254867553710938,
-18.53469467163086,
-4.944668769836426,
-22.937652587890625,
-14.591219902038574,
18.222885... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
0.528436005115509,
-3.47832989692688,
-1.4547289609909058,
-0.31961700320243835,
0.3217940032482147,
1.589697003364563,
-1.0837719440460205,
-4.344749927520752,
-0.12746399641036987,
2.5687859058380127,
1.373386025428772,
1.0761829614639282,
-0.27658799290657043,
-3.3498198986053467,
-0.... | [
-898014.0625
] | [
-2.0975146293640137,
-22.214948654174805,
-22.533658981323242,
0.5661702752113342,
7.5901618003845215,
-16.434934616088867,
12.736104965209961,
3.769439220428467,
-21.7393798828125,
-1.4286890029907227,
16.866844177246094,
9.940152168273926,
16.13771629333496,
-7.09224271774292,
-3.01881... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)[C:11](=[C:10]([H:30])[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
1.6663810014724731,
2.706460952758789,
3.013179063796997,
0.5837330222129822,
0.5225070118904114,
-1.377627968788147,
3.3188979625701904,
1.2144620418548584,
2.832482099533081,
-2.5326380729675293,
0.39436501264572144,
-1.3224220275878906,
2.2078258991241455,
1.7940490245819092,
2.410078... | [
-898013.4375
] | [
13.705068588256836,
-21.421016693115234,
-2.201200485229492,
-14.028006553649902,
-30.553691864013672,
5.392210483551025,
10.178404808044434,
-14.234122276306152,
3.134213924407959,
-8.407745361328125,
-29.970569610595703,
-28.86757469177246,
-34.48225784301758,
50.628326416015625,
-5.94... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)[C:11](=[C:10]([H:30])[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
3.8116469383239746,
1.036465048789978,
-1.2758419513702393,
-0.9828100204467773,
-0.6488789916038513,
-1.1243419647216797,
3.684083938598633,
-0.3347899913787842,
0.5280119776725769,
-1.2651640176773071,
-2.654550075531006,
1.4363950490951538,
3.184803009033203,
0.27847498655319214,
-0.5... | [
-897974.5
] | [
-4.1318511962890625,
-21.62291145324707,
32.21199417114258,
-42.9849853515625,
32.21092224121094,
55.39458084106445,
-7.723233222961426,
9.004608154296875,
-8.344944953918457,
-30.999374389648438,
24.087968826293945,
7.1095662117004395,
5.017187595367432,
19.440845489501953,
-49.91664123... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
2.7411389350891113,
0.6539999842643738,
3.106618881225586,
1.0021699666976929,
-0.3209399878978729,
3.5311479568481445,
3.3719489574432373,
-0.28784000873565674,
1.700639009475708,
1.5704189538955688,
-1.668789029121399,
4.590467929840088,
4.306667804718018,
0.19641999900341034,
1.371399... | [
-820115.0625
] | [
-0.3784298896789551,
-0.7201123833656311,
-1.2672597169876099,
1.0446110963821411,
-0.40692517161369324,
0.6688113808631897,
3.1294848918914795,
-8.57601547241211,
-12.71787166595459,
6.506016731262207,
-10.271045684814453,
9.852368354797363,
-7.905795574188232,
-3.433168888092041,
4.219... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
1.8109010457992554,
3.6606149673461914,
-1.8917690515518188,
-1.9866600036621094,
-0.07300599664449692,
0.13860300183296204,
1.800191044807434,
2.5888240337371826,
-2.294830083847046,
1.216521978378296,
0.31033599376678467,
-1.747009038925171,
2.4454851150512695,
-1.688554048538208,
1.28... | [
-897977.9375
] | [
10.368712425231934,
11.514609336853027,
3.200904607772827,
33.97256851196289,
-20.61775779724121,
-1.5017783641815186,
-23.370182037353516,
-30.64951515197754,
-13.67924976348877,
-12.626967430114746,
25.818878173828125,
-57.3911018371582,
-53.451377868652344,
40.59746170043945,
14.98571... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)[C:11](=[C:10]([H:30])[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
3.773461103439331,
-1.811277985572815,
0.6443560123443604,
-1.179237961769104,
-1.1789220571517944,
0.7107539772987366,
3.7555370330810547,
-0.2941559851169586,
2.248868942260742,
-1.3808469772338867,
-0.5704299807548523,
-2.4618279933929443,
3.138170003890991,
-1.174193024635315,
1.4001... | [
-897975.6875
] | [
33.799598693847656,
-40.95607376098633,
-31.86054801940918,
13.524458885192871,
138.5048828125,
-11.246125221252441,
-7.689142227172852,
-10.506126403808594,
2.163557767868042,
14.84875774383545,
-9.603254318237305,
11.059213638305664,
-15.440079689025879,
32.519412994384766,
17.72353553... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
1.3278889656066895,
-3.6958529949188232,
-2.119270086288452,
-0.7523279786109924,
0.7871209979057312,
-0.5356040000915527,
-0.798160970211029,
-4.107781887054443,
-1.5782769918441772,
0.5698050260543823,
3.4217700958251953,
-1.5769790410995483,
0.23149600625038147,
-3.2830309867858887,
-... | [
-897966.5625
] | [
-52.769195556640625,
25.841577529907227,
28.49570083618164,
50.48516845703125,
1.9036874771118164,
47.38196563720703,
-12.433238983154297,
-8.109583854675293,
6.565643310546875,
7.157933712005615,
46.846466064453125,
14.674694061279297,
61.481990814208984,
21.60452651977539,
-43.88371658... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
-0.18275299668312073,
4.759241104125977,
-4.013844966888428,
1.6772509813308716,
0.20324599742889404,
2.870529890060425,
0.11876799911260605,
4.49928092956543,
-2.903862953186035,
1.0256190299987793,
2.9885659217834473,
-1.3079479932785034,
0.10203900188207626,
0.36690300703048706,
-1.56... | [
-898024.375
] | [
21.46339225769043,
-17.176361083984375,
75.9537124633789,
-10.01452922821045,
-19.914628982543945,
-13.240374565124512,
-32.15373611450195,
18.297590255737305,
-71.91311645507812,
7.184447288513184,
24.038503646850586,
14.22923469543457,
-10.404693603515625,
-24.987035751342773,
37.73549... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
-1.3798320293426514,
2.8320870399475098,
-3.315424919128418,
0.04473000019788742,
0.9774140119552612,
1.0753450393676758,
0.014657000079751015,
1.2357920408248901,
-4.023018836975098,
2.144123077392578,
-1.3578599691390991,
2.302819013595581,
-0.5663579702377319,
1.957617998123169,
-3.07... | [
-898013.125
] | [
20.530031204223633,
-11.5833740234375,
-8.247291564941406,
-25.301942825317383,
-42.54047775268555,
-12.974515914916992,
15.345220565795898,
-6.245186805725098,
14.257683753967285,
-7.93696928024292,
0.07216788083314896,
11.847756385803223,
-43.38076400756836,
24.707246780395508,
19.8791... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
-3.447909116744995,
-1.9260859489440918,
-1.9994670152664185,
0.20384199917316437,
1.310479998588562,
-0.8426790237426758,
-1.7682629823684692,
-3.3666388988494873,
-1.4049960374832153,
3.0733160972595215,
3.813220977783203,
1.6701010465621948,
-2.2319040298461914,
-2.1485180854797363,
-... | [
-897945.1875
] | [
121.25291442871094,
-31.800416946411133,
34.779354095458984,
24.212738037109375,
0.831101655960083,
104.48722839355469,
5.9366068840026855,
-0.24179720878601074,
-14.153253555297852,
15.535120964050293,
-8.221780776977539,
-20.402624130249023,
-114.12329864501953,
75.3750228881836,
-43.9... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
-4.178831100463867,
-1.2988990545272827,
-2.2098710536956787,
0.8481199741363525,
3.611320972442627,
2.1958320140838623,
-3.615370035171509,
-0.7812590003013611,
-1.3081109523773193,
-2.7633941173553467,
1.0994030237197876,
-0.23949000239372253,
-0.6085450053215027,
1.8375990390777588,
-... | [
-897992.1875
] | [
48.83049011230469,
34.518856048583984,
62.84675216674805,
-4.86786413192749,
19.20633888244629,
40.015403747558594,
-68.3001708984375,
-48.74713134765625,
-93.57698822021484,
-5.475559234619141,
7.099257946014404,
30.7145938873291,
-12.220403671264648,
-14.690094947814941,
13.88010025024... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
-0.6031510233879089,
2.247019052505493,
3.649066925048828,
-1.0347000360488892,
-1.1343109607696533,
-0.05764799937605858,
1.4443620443344116,
1.2796000242233276,
3.7324368953704834,
-1.4529750347137451,
-3.140367031097412,
-2.397907018661499,
0.14588800072669983,
1.3944710493087769,
3.2... | [
-898010.6875
] | [
14.721253395080566,
-17.439544677734375,
-1.2807531356811523,
51.80768585205078,
26.561241149902344,
-11.675329208374023,
-32.09274673461914,
-5.740608215332031,
-11.284789085388184,
-20.080291748046875,
30.659753799438477,
-26.63457679748535,
12.218179702758789,
42.673587799072266,
27.1... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
-0.3490450084209442,
-3.612607002258301,
-1.68293297290802,
0.27209800481796265,
0.3240950107574463,
1.4404540061950684,
-2.0565240383148193,
-3.638159990310669,
-0.18538899719715118,
3.261780023574829,
1.2878309488296509,
0.8712930083274841,
-0.9334189891815186,
-3.1501479148864746,
-0.... | [
-897976.375
] | [
-37.126651763916016,
11.704129219055176,
50.5939826965332,
-3.7813923358917236,
67.95964813232422,
-54.25944900512695,
-5.399735927581787,
-33.12800979614258,
-9.165827751159668,
-27.651100158691406,
20.239208221435547,
1.931155800819397,
50.58527374267578,
-11.20605754852295,
-75.891189... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)[C:11](=[C:10]([H:30])[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
0.4018610119819641,
2.395106077194214,
3.2030630111694336,
-1.0512460470199585,
-0.6619369983673096,
-0.297201007604599,
-0.4089590013027191,
0.5193560123443604,
4.483004093170166,
-0.7156779766082764,
-3.488049030303955,
-2.162513017654419,
-0.07077600061893463,
1.2349419593811035,
3.33... | [
-897951.9375
] | [
-13.827370643615723,
-75.49610137939453,
67.788818359375,
6.250113010406494,
-26.77107048034668,
-63.778106689453125,
9.686555862426758,
21.036884307861328,
-74.9339370727539,
19.67371940612793,
-31.88102912902832,
35.39208984375,
-2.424093246459961,
87.45872497558594,
-54.16374206542969... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
-1.4593009948730469,
4.498647212982178,
-3.4122838973999023,
1.999588966369629,
0.04075700044631958,
2.673686981201172,
-0.8177000284194946,
4.380541801452637,
-2.4576609134674072,
0.5996620059013367,
2.9840469360351562,
-1.224951982498169,
-0.5169309973716736,
0.5394610166549683,
-1.335... | [
-898021.75
] | [
7.474851608276367,
-0.22816619277000427,
20.2857723236084,
-5.865482330322266,
-7.971895217895508,
-23.695350646972656,
-20.644399642944336,
7.350529670715332,
-43.09859085083008,
8.4021635055542,
15.98271369934082,
15.924324035644531,
-14.525935173034668,
-27.596681594848633,
48.0486335... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
3.5452051162719727,
-1.3174819946289062,
-1.390447974205017,
-0.9682859778404236,
0.9627749919891357,
-1.075469970703125,
2.097649097442627,
-2.7974729537963867,
-2.265022039413452,
-3.11867094039917,
-0.8955050110816956,
-0.046236999332904816,
2.4185791015625,
-1.60602605342865,
-1.7311... | [
-898014.75
] | [
-8.070415496826172,
-10.843117713928223,
-7.496260166168213,
4.386832237243652,
4.352086544036865,
38.84162521362305,
-32.46556091308594,
25.261947631835938,
2.3668265342712402,
-20.03074073791504,
6.465514659881592,
31.190427780151367,
27.117454528808594,
6.020923137664795,
12.519022941... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
-3.8113489151000977,
2.456199884414673,
4.106285095214844,
0.6180220246315002,
0.5355280041694641,
-2.7221670150756836,
-3.6119179725646973,
1.9190319776535034,
3.0883219242095947,
-2.5932259559631348,
1.8026429414749146,
0.9766989946365356,
-0.0616299994289875,
2.9563510417938232,
1.214... | [
-898029.875
] | [
9.575822830200195,
-24.067903518676758,
-45.7070426940918,
22.248056411743164,
3.4711685180664062,
15.833354949951172,
-16.789749145507812,
30.452939987182617,
63.94875717163086,
-13.297993659973145,
15.511040687561035,
14.394864082336426,
18.904539108276367,
-14.40112018585205,
2.551640... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
-0.38960000872612,
5.592976093292236,
0.2634660005569458,
2.2805910110473633,
-1.4675979614257812,
2.0454530715942383,
-0.16297000646591187,
4.799083232879639,
1.0986260175704956,
1.3212649822235107,
3.128338098526001,
1.8092340230941772,
2.5596399307250977,
2.3806660175323486,
-0.615285... | [
-898025
] | [
8.527193069458008,
-46.34492111206055,
50.0362434387207,
4.168917655944824,
-29.50012969970703,
57.29926681518555,
-12.359565734863281,
54.19126892089844,
-59.3848876953125,
2.9538233280181885,
8.270687103271484,
-3.842421770095825,
-17.383071899414062,
-37.13684844970703,
-23.7281208038... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
2.0406289100646973,
1.707298994064331,
1.8260489702224731,
0.3016499876976013,
0.7323600053787231,
2.250588893890381,
2.6714389324188232,
0.7654500007629395,
0.4200800061225891,
0.8699100017547607,
-0.6154900193214417,
3.309899091720581,
3.606158971786499,
1.2497199773788452,
0.090839996... | [
-820118.25
] | [
-0.1527716964483261,
-0.8676664233207703,
-1.092887043952942,
1.249627709388733,
-0.4557667672634125,
0.5056554079055786,
2.747427463531494,
-8.73189640045166,
-12.423141479492188,
6.443199157714844,
-10.28106689453125,
10.004179000854492,
-7.819223403930664,
-3.261964797973633,
4.157744... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
2.9357290267944336,
0.36142000555992126,
3.4623289108276367,
1.1967500448226929,
-0.6135200262069702,
3.8868579864501953,
3.566538095474243,
-0.5804299712181091,
2.056349039077759,
1.7650099992752075,
-1.9613690376281738,
4.946177959442139,
4.50125789642334,
-0.09616000205278397,
1.72710... | [
-820114.75
] | [
-0.3183206021785736,
-0.8333262205123901,
-1.1895920038223267,
1.0840752124786377,
-0.47682100534439087,
0.7447620034217834,
3.16447377204895,
-8.581923484802246,
-12.71143913269043,
6.523588180541992,
-10.26334285736084,
9.856977462768555,
-7.909387111663818,
-3.4505021572113037,
4.2230... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
-0.6000180244445801,
0.1203719973564148,
-3.903347969055176,
0.6766790151596069,
-0.8330919742584229,
0.6399629712104797,
-2.471501111984253,
-1.14519202709198,
-3.574130058288574,
3.5972089767456055,
0.07107900083065033,
0.7877669930458069,
-1.2783169746398926,
-0.5541639924049377,
-3.1... | [
-898001.3125
] | [
-15.090167045593262,
5.283533573150635,
-32.24185562133789,
-10.889867782592773,
69.72219848632812,
9.043936729431152,
42.235321044921875,
10.74544906616211,
45.64675521850586,
-10.774399757385254,
16.29294776916504,
34.00061798095703,
6.974247455596924,
5.432845115661621,
4.490491867065... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
-3.290656089782715,
0.5640019774436951,
4.874711990356445,
3.7429189682006836,
-0.2620280086994171,
0.63059002161026,
-2.384629011154175,
-0.06766200065612793,
4.510705947875977,
-0.11231700330972672,
-0.17010800540447235,
3.81650710105896,
0.40689998865127563,
2.4263370037078857,
2.5608... | [
-898028.375
] | [
30.689695358276367,
-23.527647018432617,
-10.574870109558105,
7.5943145751953125,
-9.258974075317383,
-11.076685905456543,
-27.121511459350586,
21.95208168029785,
8.697490692138672,
-10.470341682434082,
-18.273197174072266,
4.562351703643799,
17.49116325378418,
-4.469762802124023,
-45.26... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
2.147336959838867,
-0.1792449951171875,
6.393503189086914,
2.2434139251708984,
-0.204257994890213,
-2.07574200630188,
2.5424699783325195,
0.14472299814224243,
5.344478130340576,
2.933357000350952,
-0.4100950062274933,
3.0470340251922607,
0.40971899032592773,
-1.5310970544815063,
2.061005... | [
-898024.875
] | [
18.28972625732422,
17.075437545776367,
-44.31353759765625,
-13.065906524658203,
2.2060837745666504,
13.204791069030762,
-20.904375076293945,
-20.910072326660156,
40.141204833984375,
6.342049598693848,
18.223575592041016,
-8.851325035095215,
-4.861748695373535,
19.779064178466797,
-33.641... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)[C:11](=[C:10]([H:30])[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
-0.24216100573539734,
-2.3258979320526123,
3.5688819885253906,
-1.4887900352478027,
-0.19210299849510193,
-0.9173110127449036,
0.09798400104045868,
-3.9585249423980713,
1.9239720106124878,
-0.43810999393463135,
3.8030810356140137,
-3.472299098968506,
-0.29905998706817627,
-2.72909307479858... | [
-897963.6875
] | [
-7.3192572593688965,
-48.764892578125,
-116.14740753173828,
89.86336517333984,
20.62299156188965,
-23.315458297729492,
-22.098251342773438,
40.033687591552734,
-18.71271324157715,
-13.768264770507812,
1.0674808025360107,
65.947021484375,
35.18419647216797,
19.81332778930664,
109.71772003... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
2.2909369468688965,
-3.5046820640563965,
0.2985819876194,
0.5850059986114502,
0.5062509775161743,
-1.7962390184402466,
2.751391887664795,
-2.165956974029541,
1.9959839582443237,
0.21895800530910492,
3.3831849098205566,
-0.37811601161956787,
2.2196340560913086,
-2.4144020080566406,
0.6964... | [
-897956.3125
] | [
2.6081836223602295,
-96.00748443603516,
-31.255714416503906,
5.8698248863220215,
-2.9789578914642334,
-2.9813272953033447,
-22.183382034301758,
20.056367874145508,
-35.73275375366211,
-49.552589416503906,
12.876465797424316,
25.825973510742188,
58.47315979003906,
-25.647001266479492,
114... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
-0.2901270091533661,
-1.4930380582809448,
4.089609146118164,
-1.3172069787979126,
-0.24228300154209137,
-0.7600740194320679,
0.909978985786438,
-2.868204116821289,
2.8182079792022705,
-1.0561399459838867,
3.179749011993408,
-3.923396110534668,
0.04059100151062012,
-1.8685920238494873,
2.... | [
-898014.75
] | [
3.6324117183685303,
-9.784041404724121,
-17.26898956298828,
12.854968070983887,
15.087664604187012,
7.340215682983398,
-0.011463331989943981,
-1.8809635639190674,
-8.148171424865723,
-15.414356231689453,
-8.951618194580078,
18.787717819213867,
-13.673248291015625,
30.173025131225586,
30.... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
3.514909029006958,
0.5642110109329224,
-1.796733021736145,
-1.0397709608078003,
-0.7749289870262146,
-0.5686360001564026,
3.8415980339050293,
-1.600592017173767,
-2.1151070594787598,
-4.24271821975708,
-1.0529099702835083,
1.0193320512771606,
3.0727710723876953,
-0.5501120090484619,
-1.7... | [
-897960.6875
] | [
9.34907341003418,
14.89402961730957,
-4.216489315032959,
10.09957504272461,
35.54234313964844,
54.04911804199219,
-10.510113716125488,
-7.6128926277160645,
2.583331346511841,
8.047080039978027,
20.053091049194336,
-38.67267990112305,
17.691938400268555,
15.11745834350586,
16.395145416259... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
2.118468999862671,
1.5902689695358276,
1.968338966369629,
0.3794899880886078,
0.6153299808502197,
2.392868995666504,
2.7492690086364746,
0.648419976234436,
0.5623599886894226,
0.9477499723434448,
-0.7325199842453003,
3.4521889686584473,
3.6839890480041504,
1.1326899528503418,
0.233119994... | [
-820117.9375
] | [
-0.5075432658195496,
-0.33455806970596313,
-1.5100162029266357,
0.9720340967178345,
-0.07525220513343811,
0.21565935015678406,
2.8454582691192627,
-8.596512794494629,
-12.572454452514648,
6.425356864929199,
-10.298192024230957,
9.940422058105469,
-7.852173805236816,
-3.3000688552856445,
... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
2.2392759323120117,
2.1877739429473877,
-4.4254841804504395,
-0.8389610052108765,
1.3577239513397217,
0.8514760136604309,
2.3142249584198,
2.629211902618408,
-3.3431520462036133,
2.1347620487213135,
1.9181649684906006,
-1.1413960456848145,
2.475382089614868,
-1.834699034690857,
1.0093120... | [
-897960
] | [
2.9026076793670654,
29.649208068847656,
53.77165222167969,
13.798233032226562,
32.33861541748047,
-6.400511741638184,
-1.6003745794296265,
-27.858192443847656,
-43.98414611816406,
10.082037925720215,
21.571422576904297,
49.539337158203125,
-18.691509246826172,
-62.769798278808594,
-5.996... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
-3.2675650119781494,
3.3349339962005615,
2.017786979675293,
2.7790369987487793,
-1.8351930379867554,
1.5107810497283936,
-2.806838035583496,
2.2941200733184814,
2.2576539516448975,
-0.9536169767379761,
0.9434059858322144,
2.8777389526367188,
1.3576749563217163,
2.4405269622802734,
2.5610... | [
-898023.875
] | [
16.67829132080078,
-36.559112548828125,
7.3960490226745605,
6.963266849517822,
-44.578399658203125,
2.9838459491729736,
-19.81467628479004,
28.735925674438477,
-5.602887153625488,
-17.05274772644043,
-33.12765121459961,
-1.9908132553100586,
17.53182029724121,
20.300424575805664,
-31.1615... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
2.313049077987671,
1.2976889610290527,
2.3240489959716797,
0.5740799903869629,
0.3227500021457672,
2.7485790252685547,
2.943859100341797,
0.3558399975299835,
0.9180700182914734,
1.1423300504684448,
-1.0250999927520752,
3.807898998260498,
3.878577947616577,
0.8400999903678894,
0.588829994... | [
-820116.6875
] | [
-0.6685813069343567,
-0.19211724400520325,
-1.6405158042907715,
0.8779617547988892,
-0.05702020600438118,
0.2859702408313751,
2.9815714359283447,
-8.53133773803711,
-12.70875072479248,
6.448204040527344,
-10.29605484008789,
9.882440567016602,
-7.88686466217041,
-3.3620729446411133,
4.200... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
1.8460489511489868,
1.999879002571106,
1.4703389406204224,
0.10706999897956848,
1.024940013885498,
1.8948689699172974,
2.47684907913208,
1.0580400228500366,
0.06436000019311905,
0.6753299832344055,
-0.32291001081466675,
2.9541890621185303,
3.411569118499756,
1.5422990322113037,
-0.264880... | [
-820114.5
] | [
3.813772439956665,
-6.8119025230407715,
3.819113254547119,
4.5907745361328125,
-5.349349021911621,
4.867798805236816,
2.5391476154327393,
-10.272501945495605,
-11.327946662902832,
6.58971643447876,
-10.362212181091309,
10.248703956604004,
-7.604625225067139,
-3.1156973838806152,
4.107811... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
0.8830490112304688,
0.7951880097389221,
-3.967144012451172,
1.1396299600601196,
0.8556479811668396,
0.8907380104064941,
-1.3086179494857788,
0.8982319831848145,
-3.48966908454895,
1.343569040298462,
0.3242439925670624,
4.164078235626221,
-0.028588000684976578,
0.8699269890785217,
-3.1531... | [
-897977.0625
] | [
-29.24991798400879,
6.110110282897949,
2.135983943939209,
-17.659183502197266,
-65.49185180664062,
23.838153839111328,
-11.950543403625488,
-0.1335151493549347,
10.866101264953613,
-16.467737197875977,
-22.574115753173828,
-13.66717529296875,
61.52040481567383,
-21.00900650024414,
-32.73... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
-2.9717600345611572,
2.266385078430176,
-2.384484052658081,
-1.0437480211257935,
-0.8542500138282776,
1.0477169752120972,
-1.315714955329895,
1.2516649961471558,
-3.468993902206421,
1.3916740417480469,
-2.933701992034912,
0.41821300983428955,
-2.0542290210723877,
1.5178380012512207,
-2.3... | [
-898016
] | [
-30.803346633911133,
31.584239959716797,
-12.12075424194336,
41.362342834472656,
21.887285232543945,
7.599572658538818,
-1.4444059133529663,
8.149038314819336,
-4.770515441894531,
11.098793029785156,
-9.08467960357666,
41.57807922363281,
14.117414474487305,
-14.684405326843262,
22.896198... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
4.169867038726807,
2.629815101623535,
-2.570369005203247,
-1.5563819408416748,
-2.144243001937866,
0.8693749904632568,
3.2640249729156494,
1.886780023574829,
-2.6238040924072266,
2.0556399822235107,
-0.05794399976730347,
-1.8693599700927734,
2.9374160766601562,
-0.6867579817771912,
0.654... | [
-898027.0625
] | [
-51.421817779541016,
-39.80057907104492,
-4.275532245635986,
7.606844902038574,
14.065882682800293,
-1.3410829305648804,
59.33161544799805,
39.11783218383789,
13.95369815826416,
-6.935645580291748,
-13.507684707641602,
-2.963622808456421,
-14.773825645446777,
3.461327314376831,
12.415392... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
-0.4503389894962311,
-1.4822349548339844,
-3.8486170768737793,
1.011631965637207,
-0.26004499197006226,
0.9626089930534363,
1.7632910013198853,
-1.1932259798049927,
-4.018630027770996,
-0.12347599864006042,
0.40877801179885864,
4.663691997528076,
0.6191319823265076,
-1.3051819801330566,
... | [
-897966.0625
] | [
25.86353874206543,
-1.737290620803833,
16.063810348510742,
95.7336654663086,
-14.444282531738281,
26.45977020263672,
11.097420692443848,
24.817548751831055,
73.154052734375,
29.11935043334961,
-2.019083261489868,
8.33018970489502,
-45.84328079223633,
-6.435515880584717,
-25.5434474945068... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)[C:11](=[C:10]([H:30])[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
3.9350359439849854,
0.9739220142364502,
2.0256409645080566,
-0.3950909972190857,
0.6275799870491028,
-0.6913160085678101,
4.513339996337891,
0.2989349961280823,
-0.08754800260066986,
-3.5611190795898438,
0.3030110001564026,
-0.9430879950523376,
3.5767529010772705,
0.7467079758644104,
0.8... | [
-897953.375
] | [
-27.61712646484375,
-14.048585891723633,
-96.86693572998047,
-30.65203857421875,
-2.0612285137176514,
-0.042700231075286865,
-65.17472076416016,
19.128952026367188,
8.450312614440918,
27.0427188873291,
-8.17162799835205,
72.40503692626953,
51.42427444458008,
-5.884765148162842,
87.582855... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
-1.8119970560073853,
1.5399490594863892,
4.473308086395264,
1.1669609546661377,
-2.0071001052856445,
-1.5144530534744263,
-2.0276150703430176,
1.1641459465026855,
3.4037818908691406,
-1.7531520128250122,
0.35767999291419983,
1.1315339803695679,
-0.19366499781608582,
2.3730509281158447,
-... | [
-897998.25
] | [
2.738551616668701,
0.746554970741272,
-14.331600189208984,
9.197035789489746,
51.7161865234375,
11.998628616333008,
1.0793153047561646,
-7.392571926116943,
18.099088668823242,
-3.6933937072753906,
3.350794553756714,
-24.489397048950195,
38.99021530151367,
-16.602935791015625,
-2.53650212... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
1.7292890548706055,
2.175429105758667,
1.2569090127944946,
-0.009680000133812428,
1.2004899978637695,
1.6814390420913696,
2.3600990772247314,
1.233590006828308,
-0.14906999468803406,
0.5585700273513794,
-0.14735999703407288,
2.7407588958740234,
3.2948179244995117,
1.7178490161895752,
-0.... | [
-820102.4375
] | [
10.995360374450684,
-18.11287498474121,
13.419242858886719,
11.260600090026855,
-14.740575790405273,
13.850471496582031,
3.2933428287506104,
-13.363065719604492,
-9.073521614074707,
6.86364221572876,
-10.882505416870117,
10.599658012390137,
-7.298397541046143,
-2.9776415824890137,
4.1564... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
1.8071290254592896,
2.058398962020874,
1.3991990089416504,
0.06814999878406525,
1.0834599733352661,
1.8237290382385254,
2.437938928604126,
1.1165499687194824,
-0.006779999937862158,
0.6364099979400635,
-0.2643899917602539,
2.8830490112304688,
3.3726489543914795,
1.6008189916610718,
-0.33... | [
-820111.875
] | [
5.682703495025635,
-9.735464096069336,
6.199525833129883,
6.189452171325684,
-7.6525702476501465,
7.01511812210083,
2.61076283454895,
-11.007902145385742,
-10.819657325744629,
6.663217544555664,
-10.4500150680542,
10.335882186889648,
-7.521849155426025,
-3.073767900466919,
4.107739925384... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
1.9906229972839355,
-3.886894941329956,
3.09368896484375,
-1.853314995765686,
3.162276029586792,
0.6203539967536926,
1.1819030046463013,
-3.1643528938293457,
2.6407439708709717,
-0.14820699393749237,
-1.1535730361938477,
2.624121904373169,
1.5435949563980103,
1.3144279718399048,
3.299994... | [
-898027.5625
] | [
-47.19209671020508,
43.79345703125,
-28.09675407409668,
22.57316017150879,
1.7629660367965698,
13.351761817932129,
50.456581115722656,
-47.06309509277344,
34.072654724121094,
17.51544189453125,
-20.868257522583008,
-11.689898490905762,
4.7615885734558105,
12.9275541305542,
-37.3186454772... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
2.78262996673584,
2.9031949043273926,
0.9874879717826843,
-2.1897690296173096,
-1.3274450302124023,
0.8641070127487183,
1.610461950302124,
2.964616060256958,
1.0745190382003784,
-0.5171579718589783,
2.134835958480835,
0.3952009975910187,
-0.3074299991130829,
0.8551089763641357,
-2.873222... | [
-897993.5625
] | [
-74.4825210571289,
3.916048288345337,
7.636630535125732,
37.83858871459961,
8.257906913757324,
-2.5830087661743164,
71.65583801269531,
-5.642602443695068,
-9.033658981323242,
-18.85527229309082,
-3.870554208755493,
-23.254549026489258,
22.292545318603516,
-40.82249069213867,
16.784820556... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)/[C:11](=[C:10](/[H:30])\[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])/[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
0.6579260230064392,
0.728331983089447,
4.669078826904297,
-1.4944299459457397,
-0.4000990092754364,
0.34772899746894836,
2.364305019378662,
1.3271830081939697,
3.279784917831421,
-0.9555010199546814,
1.168792963027954,
-2.317362070083618,
1.1201599836349487,
0.8560799956321716,
3.5300300... | [
-898004.375
] | [
35.490318298339844,
11.490723609924316,
-43.70133972167969,
58.53132629394531,
-50.138275146484375,
-55.019901275634766,
-22.437843322753906,
-6.422451972961426,
-6.555920600891113,
-17.720115661621094,
-27.525300979614258,
-45.16082763671875,
-32.02948760986328,
-7.137274265289307,
49.7... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
-3.307584047317505,
2.989487886428833,
-1.1127270460128784,
3.4712369441986084,
0.6068159937858582,
2.797360897064209,
-2.1637539863586426,
2.9428160190582275,
-0.9231579899787903,
-0.13054600358009338,
3.017828941345215,
0.34678998589515686,
-0.8714169859886169,
2.4052839279174805,
2.95... | [
-898029.0625
] | [
30.8953857421875,
1.7760800123214722,
7.013445854187012,
11.978643417358398,
3.691347122192383,
-14.08934211730957,
-23.438289642333984,
-4.87141227722168,
-7.982378005981445,
6.5705156326293945,
-4.253956317901611,
-7.048261642456055,
-5.068207263946533,
-17.727996826171875,
-1.23107790... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
-3.6209750175476074,
-0.8706349730491638,
1.317141056060791,
3.8257930278778076,
-0.2707419991493225,
0.35138899087905884,
-2.544368028640747,
-0.9542989730834961,
1.767725944519043,
-0.267549991607666,
-0.5981780290603638,
2.4656519889831543,
0.17932699620723724,
2.188858985900879,
2.14... | [
-897991.875
] | [
53.74877166748047,
4.338426113128662,
17.438800811767578,
-5.610933780670166,
-13.827786445617676,
11.58188533782959,
-46.4495849609375,
-18.51073455810547,
-12.581583023071289,
11.208922386169434,
-0.6420497298240662,
10.659729957580566,
-2.4394140243530273,
-6.921785831451416,
-4.22728... |
[H:27][c:12]1[c:13]([c:16]([c:20]([c:17]([c:14]1[H:29])[H:32])[C@:25]2([C:24]([C:9](=[C:8]([C:7](=[O:2])[C:23]2([H:39])[H:40])[S:6][c:11]3[c:19]([c:15]([c:18]([c:10]([n:4]3)[C:3]#[N:1])[C:21]([H:33])([H:34])[H:35])[H:30])[C:22]([H:36])([H:37])[H:38])[O:5][H:26])([H:41])[H:42])[H:43])[H:31])[H:28] | [
4.790534973144531,
-0.06878799945116043,
-2.250744104385376,
-2.27925705909729,
0.6678270101547241,
0.24247199296951294,
3.600084066390991,
-0.0061889998614788055,
-2.331960916519165,
1.435379981994629,
-0.5901209712028503,
-1.8984709978103638,
1.0864249467849731,
-2.547441005706787,
0.9... | [
-897971.875
] | [
-112.68994903564453,
7.602344989776611,
2.3925955295562744,
-17.044593811035156,
32.01970672607422,
-40.033729553222656,
142.97312927246094,
-0.38100665807724,
-20.87902069091797,
-10.455586433410645,
8.447714805603027,
8.920512199401855,
-12.457304000854492,
22.35199546813965,
15.509117... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
0.08570999652147293,
5.183579921722412,
4.855716228485107,
-0.2555679976940155,
-4.19364595413208,
-5.258100986480713,
0.039684001356363297,
0.17558400332927704,
-0.5430229902267456,
0.687529981136322,
-4.2649102210998535,
-0.9130190014839172,
-0.4746749997138977,
2.1425929069519043,
3.4... | [
-1183282.625
] | [
-12.660924911499023,
-3.189509868621826,
16.4960880279541,
-11.676623344421387,
-10.808560371398926,
-23.979101181030273,
2.514418601989746,
-17.388248443603516,
34.774627685546875,
-1.8905390501022339,
12.517123222351074,
-26.66414451599121,
-5.486013889312744,
28.958717346191406,
-26.7... |
[H:35][c:19]1[c:18]([c:20]([c:22]([n+:27]([c:21]1[H:36])[C:29]([H:43])([H:44])[H:45])[H:37])[N:25]([H:39])[C:7](=[O:1])[N:23]([H:38])[C:11]2=[N:5][C:9]3=[N:3][N:26]([C:17](=[C:16]3[C:10]4=[N:4][C:8](=[N:2][N:24]42)[C:15]5=[C:14]([C:13](=[C:12]([O:6]5)[H:30])[H:31])[H:32])[H:33])[C:28]([H:40])([H:41])[H:42])[H:34].[H:47... | [
0.606935977935791,
-0.6364709734916687,
-0.43234801292419434,
-4.163556098937988,
0.804627001285553,
0.40630799531936646,
-1.9346439838409424,
-3.3819479942321777,
2.9889659881591797,
-5.543533802032471,
-0.7193030118942261,
1.4557130336761475,
-1.4598850011825562,
-1.4408349990844727,
1... | [
-1799238.375
] | [
-6.679644584655762,
46.2319221496582,
23.47016143798828,
-8.625835418701172,
15.820963859558105,
-4.98354434967041,
-25.857044219970703,
-12.899557113647461,
35.69345474243164,
-20.047204971313477,
39.90876007080078,
-35.152591705322266,
-11.351445198059082,
47.169334411621094,
-23.61769... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
0.18117499351501465,
5.101954936981201,
-4.9852681159973145,
-1.6901609897613525,
-4.491800785064697,
5.35703182220459,
-0.22801199555397034,
-0.41437599062919617,
-0.10374800115823746,
1.4990049600601196,
-1.5178229808807373,
3.8438780307769775,
1.5000929832458496,
2.437748908996582,
-3... | [
-1183286.125
] | [
2.546957492828369,
21.80533790588379,
-6.454704761505127,
-2.942476272583008,
7.391821384429932,
-7.780194282531738,
10.314624786376953,
13.816969871520996,
-1.0712850093841553,
-21.494009017944336,
-20.954370498657227,
-1.0603967905044556,
-12.789051055908203,
10.436177253723145,
-13.13... |
[H:35][C@@:17]([C:10](=[O:3])[N:11]([H:23])[C:15]([H:29])([H:30])[H:31])([C@@:18]([H:36])([C:16]([H:32])([H:33])[H:34])[O:7][H:22])[N:12]([H:24])[C:8](=[O:1])[C:13]([H:25])([H:26])[H:27].[H:28][C:14]([C:9](=[O:2])[O:4][H:19])([O:5][H:20])[O:6][H:21] | [
0.49105799198150635,
-2.7107460498809814,
1.8778860569000244,
0.7643960118293762,
5.189764022827148,
-2.108607053756714,
1.0791770219802856,
-1.4158159494400024,
-2.4462881088256836,
0.8143680095672607,
3.0907840728759766,
-1.2498350143432617,
-1.3822929859161377,
5.989055156707764,
-0.5... | [
-621215.3125
] | [
13.982250213623047,
0.3319302797317505,
8.04511833190918,
-7.283565521240234,
-26.92266845703125,
25.13193702697754,
-1.5759680271148682,
6.395055770874023,
8.078371047973633,
-17.00716209411621,
28.62772560119629,
11.629312515258789,
45.326332092285156,
11.155633926391602,
-19.515140533... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
2.274138927459717,
1.356199026107788,
2.252908945083618,
0.5351600050926208,
0.3812600076198578,
2.677438974380493,
2.9049389362335205,
0.4143500030040741,
0.8469300270080566,
1.1034200191497803,
-0.9665899872779846,
3.7367589473724365,
3.83965802192688,
0.8986200094223022,
0.51769000291... | [
-820116.9375
] | [
-0.6638012528419495,
-0.1734049767255783,
-1.6512095928192139,
0.8723800778388977,
-0.03185589611530304,
0.2507157623767853,
2.9680898189544678,
-8.535704612731934,
-12.706241607666016,
6.436896324157715,
-10.296323776245117,
9.8861722946167,
-7.88492488861084,
-3.3529114723205566,
4.198... |
[H:30][c:13]1[c:12]([c:15]([c:14]([c:17]2[c:16]1[O:6][C:10](=[C:11]2[H:28])[C:7](=[O:1])[O:5][H:27])[H:31])[Br:4])[H:29].[H:49][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:21]([H:37])([H:38])[H:39])([C:25]([H:47])([H:48])[C:24]([H:46])([C:22]([H:40])([H:41])[H:42])[C:23]([H:43])([H:44])[H:45])[N:19]([H:33])[C:8](=[O:2])[C:20... | [
1.0452150106430054,
6.027719974517822,
-3.6274681091308594,
4.234623908996582,
-1.357988953590393,
0.5349050164222717,
0.9134740233421326,
-4.974314212799072,
0.14590999484062195,
-5.088213920593262,
1.5947070121765137,
0.6253060102462769,
0.9745360016822815,
7.027918815612793,
-1.600343... | [
-2359101.5
] | [
-3.779158353805542,
10.700711250305176,
25.85628318786621,
3.907452344894409,
5.484947681427002,
3.6885011196136475,
-6.9107489585876465,
7.555732727050781,
1.5829975605010986,
7.543266296386719,
5.380469799041748,
-5.745566368103027,
-14.312477111816406,
-16.819255828857422,
-3.79386830... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-1.454949975013733,
-3.411726951599121,
-5.829464912414551,
0.7213919758796692,
2.7583649158477783,
6.458958148956299,
0.6730200052261353,
1.2049479484558105,
-0.7223950028419495,
0.21035699546337128,
3.7913520336151123,
1.5853780508041382,
0.6142280101776123,
-0.6712870001792908,
-4.038... | [
-1183240.625
] | [
24.008935928344727,
-19.41817855834961,
-30.71720314025879,
83.63932037353516,
-25.477975845336914,
-32.013771057128906,
3.254380226135254,
-19.337688446044922,
-43.53981399536133,
-1.2990467548370361,
-52.36658477783203,
54.37237548828125,
-12.71681022644043,
-22.24492835998535,
15.8992... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-3.296900987625122,
6.1535539627075195,
0.1871819943189621,
3.328831911087036,
-5.6782941818237305,
0.465597003698349,
0.041680000722408295,
0.5590010285377502,
1.0668580532073975,
2.1814680099487305,
-1.5667649507522583,
2.8151350021362305,
-2.150304079055786,
3.2335760593414307,
0.3838... | [
-1183286
] | [
-4.419619083404541,
-3.7916994094848633,
5.054862022399902,
11.84625244140625,
9.353668212890625,
-1.5631955862045288,
-4.869837284088135,
-19.400182723999023,
-46.365928649902344,
1.2626290321350098,
-6.223986625671387,
-27.102840423583984,
-13.26777458190918,
-0.33540117740631104,
-21.... |
[H:35][c:19]1[c:18]([c:20]([c:22]([n+:27]([c:21]1[H:36])[C:29]([H:43])([H:44])[H:45])[H:37])[N:25]([H:39])[C:7](=[O:1])[N:23]([H:38])[C:11]2=[N:5][C:9]3=[N:3][N:26]([C:17](=[C:16]3[C:10]4=[N:4][C:8](=[N:2][N:24]42)[C:15]5=[C:14]([C:13](=[C:12]([O:6]5)[H:30])[H:31])[H:32])[H:33])[C:28]([H:40])([H:41])[H:42])[H:34].[H:47... | [
2.307589054107666,
-0.5181990265846252,
1.2269610166549683,
-2.0829460620880127,
0.5331529974937439,
-0.6058480143547058,
-1.3890279531478882,
-3.068145990371704,
3.2980079650878906,
-3.7778611183166504,
-0.817251980304718,
-0.07510100305080414,
-0.2616940140724182,
-1.295516014099121,
2... | [
-1799227.25
] | [
1.8961278200149536,
51.798580169677734,
4.261266708374023,
36.94900894165039,
35.42721176147461,
15.62362003326416,
7.576231956481934,
-21.106868743896484,
8.68549633026123,
-45.29077911376953,
28.064842224121094,
-18.628883361816406,
-44.56578063964844,
34.688961029052734,
-49.636745452... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
1.7682089805603027,
2.1169190406799316,
1.3280489444732666,
0.02923000045120716,
1.1419789791107178,
1.7525889873504639,
2.3990190029144287,
1.17507004737854,
-0.07791999727487564,
0.5974900126457214,
-0.20587000250816345,
2.811898946762085,
3.3337390422821045,
1.6593389511108398,
-0.407... | [
-820107.9375
] | [
7.911908149719238,
-13.33541488647461,
9.17723274230957,
8.35216999053955,
-10.708192825317383,
9.912664413452148,
2.8401694297790527,
-12.011430740356445,
-10.100887298583984,
6.754072666168213,
-10.616205215454102,
10.452577590942383,
-7.426274299621582,
-3.0302281379699707,
4.12291812... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
2.1962990760803223,
1.4732389450073242,
2.110619068145752,
0.4573200047016144,
0.4982999861240387,
2.535159111022949,
2.8271090984344482,
0.5313900113105774,
0.7046499848365784,
1.0255800485610962,
-0.849560022354126,
3.5944690704345703,
3.761828899383545,
1.0156500339508057,
0.375409990... | [
-820117.4375
] | [
-0.6838937997817993,
-0.14223329722881317,
-1.689873218536377,
0.8683708310127258,
-0.0009367986349388957,
0.18793366849422455,
2.9123077392578125,
-8.552529335021973,
-12.65722942352295,
6.438966751098633,
-10.285651206970215,
9.916147232055664,
-7.871798992156982,
-3.325981378555298,
4... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
5.572534084320068,
-0.5712050199508667,
3.5633111000061035,
-5.280531883239746,
0.652309000492096,
-4.40717887878418,
-0.15249499678611755,
-1.3087069988250732,
0.06985100358724594,
-1.4614449739456177,
-1.7541120052337646,
-3.136543035507202,
2.7046310901641846,
-1.679535984992981,
2.44... | [
-1183250.875
] | [
29.62363052368164,
9.082110404968262,
-14.410694122314453,
18.151187896728516,
-12.095333099365234,
-60.910743713378906,
20.207685470581055,
-0.9740191698074341,
-1.2051060199737549,
-25.14646339416504,
22.509492874145508,
-12.706080436706543,
1.8464751243591309,
6.282320976257324,
6.581... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
1.40311598777771,
6.312592029571533,
-2.675163984298706,
1.1685320138931274,
-6.302577018737793,
3.6401419639587402,
0.6483160257339478,
0.565326988697052,
0.5799329876899719,
1.5990530252456665,
-1.8178470134735107,
2.829864978790283,
0.4941219985485077,
3.712786912918091,
-0.8766970038... | [
-1183285.875
] | [
-7.6426568031311035,
21.49827003479004,
-19.99665641784668,
10.81495475769043,
-0.45510032773017883,
-9.87712574005127,
-22.591691970825195,
5.912022113800049,
-16.882396697998047,
-13.129014015197754,
-25.723451614379883,
-9.643765449523926,
-24.76047134399414,
5.198403358459473,
-22.70... |
[H:23][C:7]1=[C:9]([C:14](=[S:3]=[C:12]1[C:13]2=[C:8]([C:11](=[C:16]([S:5]2)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24])[C:15]3=[C:10]([C:17](=[C:6]([S:4]3)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[H:25] | [
-2.822330951690674,
2.046865940093994,
-5.376200199127197,
4.323476791381836,
-3.683281898498535,
2.583301067352295,
-0.8859789967536926,
0.713765025138855,
1.082144021987915,
-0.01511900033801794,
-1.4953320026397705,
3.6080219745635986,
-0.9894980192184448,
2.4478719234466553,
-2.93084... | [
-1183255.875
] | [
10.711654663085938,
-9.786645889282227,
-36.30262756347656,
34.75935745239258,
17.240543365478516,
6.496956825256348,
0.5544970035552979,
-13.111184120178223,
-26.689987182617188,
48.48722839355469,
-4.745237350463867,
-38.12112045288086,
-31.37470054626465,
-13.150544166564941,
-5.06577... |
[H:30][c:13]1[c:12]([c:15]([c:14]([c:17]2[c:16]1[O:6][C:10](=[C:11]2[H:28])[C:7](=[O:1])[O:5][H:27])[H:31])[Br:4])[H:29].[H:49][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:21]([H:37])([H:38])[H:39])([C@@:25]([H:48])([C:23]([H:43])([H:44])[H:45])[C:24]([H:46])([H:47])[C:22]([H:40])([H:41])[H:42])[N:19]([H:33])[C:8](=[O:2])[C:... | [
0.9536719918251038,
4.2073869705200195,
1.614812970161438,
2.4809091091156006,
-4.8646111488342285,
-1.5480680465698242,
0.9870759844779968,
-0.5025429725646973,
-4.11870002746582,
-5.203236103057861,
-0.11316599696874619,
5.955021858215332,
0.8557119965553284,
5.2662529945373535,
3.6126... | [
-2359105.5
] | [
-3.203001022338867,
11.458297729492188,
23.818740844726562,
4.003073215484619,
-4.206202030181885,
4.459934711456299,
0.7722896933555603,
0.9160491228103638,
7.744757175445557,
7.5779314041137695,
5.780296325683594,
-5.968451976776123,
-14.490189552307129,
-17.38136100769043,
-4.54893875... |
[H:35][c:19]1[c:18]([c:20]([c:22]([n+:27]([c:21]1[H:36])[C:29]([H:43])([H:44])[H:45])[H:37])[N:25]([H:39])[C:7](=[O:1])[N:23]([H:38])[C:11]2=[N:5][C:9]3=[N:3][N:26]([C:17](=[C:16]3[C:10]4=[N:4][C:8](=[N:2][N:24]42)[C:15]5=[C:14]([C:13](=[C:12]([O:6]5)[H:30])[H:31])[H:32])[H:33])[C:28]([H:40])([H:41])[H:42])[H:34].[H:47... | [
0.8671950101852417,
0.5476599931716919,
0.484046995639801,
-3.969167947769165,
0.602882981300354,
-1.022191047668457,
-1.7724030017852783,
-2.8147830963134766,
2.481926918029785,
-5.374125957489014,
-0.770205020904541,
0.2541370093822479,
-1.3006370067596436,
-1.1430959701538086,
0.86433... | [
-1799208.125
] | [
-31.31007194519043,
1.7410378456115723,
-47.807106018066406,
43.85160446166992,
0.17757432162761688,
11.327345848083496,
-3.93180775642395,
5.0654826164245605,
24.55740737915039,
32.181392669677734,
28.316734313964844,
-14.993651390075684,
-34.431434631347656,
52.42482376098633,
-44.9075... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
4.7259721755981445,
-1.3924540281295776,
4.831798076629639,
-4.450801849365234,
0.3339959979057312,
-4.920741081237793,
0.24096600711345673,
-0.9580919742584229,
0.06295599788427353,
-0.5193449854850769,
-1.8883559703826904,
-3.175107002258301,
2.105423927307129,
-1.1951570510864258,
2.9... | [
-1183279.25
] | [
15.851441383361816,
-11.324702262878418,
-9.135796546936035,
-22.35517692565918,
7.65462064743042,
13.849906921386719,
-0.553200900554657,
12.876486778259277,
-4.536564826965332,
-25.946935653686523,
5.7186150550842285,
-18.47643280029297,
-10.164015769958496,
22.18297004699707,
12.45113... |
[H:30][c:13]1[c:12]([c:15]([c:14]([c:17]2[c:16]1[O:6][C:7](=[O:1])[C:10](=[C:11]2[O:5][H:27])[H:28])[H:31])[Br:4])[H:29].[H:49][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:21]([H:37])([H:38])[H:39])([C@@:25]([H:48])([C:23]([H:43])([H:44])[H:45])[C:24]([H:46])([H:47])[C:22]([H:40])([H:41])[H:42])[N:19]([H:33])[C:8](=[O:2])[C:... | [
-0.7280489802360535,
2.837239980697632,
-1.1735130548477173,
1.7934149503707886,
-2.644016981124878,
-2.794281005859375,
4.079568862915039,
0.7377380132675171,
-0.3487440049648285,
-6.28193998336792,
-1.9751149415969849,
2.22495698928833,
-2.723881959915161,
2.2225899696350098,
2.9399399... | [
-2359117
] | [
-23.439050674438477,
-27.70901107788086,
-24.85097885131836,
-2.309544086456299,
5.944542407989502,
2.236639976501465,
-9.097468376159668,
2.4095265865325928,
-4.8576507568359375,
7.3387651443481445,
6.611705303192139,
-6.126315593719482,
-11.874306678771973,
-18.144033432006836,
-14.259... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-6.019553184509277,
2.8512260913848877,
1.2011710405349731,
4.198511123657227,
-3.749152898788452,
-2.797542095184326,
0.08612599968910217,
-0.6199349761009216,
0.1174359992146492,
4.267405986785889,
0.7217310070991516,
-0.647936999797821,
-2.9061241149902344,
2.015383005142212,
1.987133... | [
-1183287.875
] | [
-27.594970703125,
-10.187031745910645,
9.533099174499512,
9.374755859375,
14.967750549316406,
-13.247822761535645,
19.178449630737305,
13.148900985717773,
-2.7480642795562744,
-8.066370964050293,
-44.67230224609375,
-24.287858963012695,
-3.6863796710968018,
-20.95013427734375,
-11.019064... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-5.276800155639648,
3.9383010864257812,
1.590358018875122,
2.6259210109710693,
-5.606626987457275,
-1.612056016921997,
0.8788650035858154,
0.8597519993782043,
-0.10388000309467316,
3.7202908992767334,
-0.9856020212173462,
-0.9101619720458984,
-2.7873940467834473,
2.3696179389953613,
2.23... | [
-1183252.75
] | [
-27.96761131286621,
24.13372039794922,
40.44513702392578,
28.345369338989258,
-20.648473739624023,
-16.567886352539062,
-35.27483367919922,
-28.776395797729492,
40.30693054199219,
-6.539931297302246,
-14.696770668029785,
4.697164058685303,
0.2333114743232727,
-0.1880747675895691,
-6.6506... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-5.246571063995361,
4.853387832641602,
-2.252610921859741,
6.365345001220703,
-3.2109599113464355,
2.3013720512390137,
0.5240349769592285,
0.36479800939559937,
-0.7910540103912354,
3.5987470149993896,
-0.643634021282196,
-0.30430400371551514,
-3.290848970413208,
2.5525119304656982,
0.232... | [
-1183249.125
] | [
-15.325953483581543,
-12.534937858581543,
18.627777099609375,
-36.043235778808594,
0.8425958156585693,
-9.138985633850098,
3.418825149536133,
-20.345876693725586,
17.463865280151367,
-8.995861053466797,
-54.18616485595703,
32.18935775756836,
22.354713439941406,
-39.498992919921875,
-27.8... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-4.399884223937988,
5.0317511558532715,
1.5268900394439697,
3.2152841091156006,
-5.226021766662598,
-2.570816993713379,
-0.41119998693466187,
0.5467380285263062,
-0.8218669891357422,
0.7837370038032532,
-1.1953589916229248,
-3.4672610759735107,
-1.962844967842102,
3.1135129928588867,
0.8... | [
-1183285
] | [
-2.8235857486724854,
6.247253894805908,
3.839618444442749,
17.149126052856445,
-7.029771327972412,
8.788163185119629,
7.305999755859375,
-5.615472316741943,
35.775596618652344,
4.442026138305664,
-19.32588005065918,
-2.4570343494415283,
-8.415331840515137,
4.3799285888671875,
35.58285522... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
2.0795490741729736,
1.6487890481948853,
1.8971890211105347,
0.34057000279426575,
0.6738499999046326,
2.3217289447784424,
2.7103590965270996,
0.7069399952888489,
0.49121999740600586,
0.9088299870491028,
-0.6740099787712097,
3.3810389041900635,
3.6450679302215576,
1.1912000179290771,
0.161... | [
-820118.125
] | [
-0.3472155034542084,
-0.5721147656440735,
-1.3201496601104736,
1.084618330001831,
-0.22974452376365662,
0.32893845438957214,
2.7918639183044434,
-8.663137435913086,
-12.512899398803711,
6.43320369720459,
-10.282487869262695,
9.97551155090332,
-7.830808639526367,
-3.2771658897399902,
4.16... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
2.4297990798950195,
1.1221389770507812,
2.5374789237976074,
0.6908299922943115,
0.14720000326633453,
2.9620089530944824,
3.0606091022491455,
0.18028999865055084,
1.131500005722046,
1.2590800523757935,
-1.2006490230560303,
4.021327972412109,
3.995328903198242,
0.6645500063896179,
0.802259... | [
-820116.0625
] | [
-0.5391714572906494,
-0.38990387320518494,
-1.4949396848678589,
0.9424419403076172,
-0.20644788444042206,
0.4490206241607666,
3.0385324954986572,
-8.557220458984375,
-12.732643127441406,
6.469686508178711,
-10.289450645446777,
9.860291481018066,
-7.896195888519287,
-3.3876748085021973,
4... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
5.439410209655762,
1.1450669765472412,
4.259893894195557,
-3.2363669872283936,
-1.3083009719848633,
-5.533930778503418,
0.3784399926662445,
0.9359980225563049,
-0.15315000712871552,
-1.6202919483184814,
2.2967519760131836,
-2.6005890369415283,
2.5066380500793457,
1.1453659534454346,
2.65... | [
-1183267
] | [
54.99629592895508,
14.311884880065918,
-23.913673400878906,
3.8442349433898926,
52.09835433959961,
12.20613956451416,
7.6569671630859375,
-30.792102813720703,
20.090059280395508,
-5.123244762420654,
-14.524726867675781,
4.254264831542969,
1.9513977766036987,
-29.99933433532715,
19.992546... |
[H:35][c:19]1[c:18]([c:20]([c:22]([n+:27]([c:21]1[H:36])[C:29]([H:43])([H:44])[H:45])[H:37])[N:25]([H:39])[C:7](=[O:1])[N:23]([H:38])[C:11]2=[N:5][C:9]3=[N:3][N:26]([C:17](=[C:16]3[C:10]4=[N:4][C:8](=[N:2][N:24]42)[C:15]5=[C:14]([C:13](=[C:12]([O:6]5)[H:30])[H:31])[H:32])[H:33])[C:28]([H:40])([H:41])[H:42])[H:34].[H:47... | [
1.2590999603271484,
-1.5474129915237427,
-0.29704999923706055,
-2.9733378887176514,
0.7064340114593506,
-2.174669027328491,
-2.223050117492676,
-0.7365490198135376,
2.937340021133423,
-4.7495269775390625,
0.6384419798851013,
-0.8509730100631714,
-1.1647570133209229,
-0.3550040125846863,
... | [
-1799220.5
] | [
-18.108030319213867,
20.791461944580078,
8.831128120422363,
14.347870826721191,
2.890359401702881,
-30.22684669494629,
-55.6434326171875,
23.57965850830078,
-0.13453376293182373,
-41.734405517578125,
18.78164291381836,
-20.83168601989746,
38.76948547363281,
-7.568569183349609,
-79.546562... |
[H:30][c:13]1[c:12]([c:15]([c:14]([c:17]2[c:16]1[O:6][C:10](=[C:11]2[H:28])[C:7](=[O:1])[O:5][H:27])[H:31])[Br:4])[H:29].[H:49][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:21]([H:37])([H:38])[H:39])([C:25]([H:47])([H:48])[C:24]([H:46])([C:22]([H:40])([H:41])[H:42])[C:23]([H:43])([H:44])[H:45])[N:19]([H:33])[C:8](=[O:2])[C:20... | [
6.636384963989258,
0.548088014125824,
-5.960492134094238,
-4.395482063293457,
1.6462440490722656,
2.5862929821014404,
0.4740709960460663,
0.7297419905662537,
4.007357120513916,
0.5527380108833313,
-4.011476039886475,
-1.7666690349578857,
6.553370952606201,
1.5149669647216797,
-3.91713500... | [
-2359104.75
] | [
-3.3343117237091064,
10.465206146240234,
25.59977149963379,
5.806229114532471,
-4.897782325744629,
2.2161169052124023,
-3.840533971786499,
-5.711289882659912,
-8.420347213745117,
8.518378257751465,
4.395102024078369,
-7.2410807609558105,
-13.867669105529785,
-16.51059341430664,
-4.022923... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
2.351969003677368,
1.2391690015792847,
2.395189046859741,
0.6129900217056274,
0.26423001289367676,
2.8197290897369385,
2.982779026031494,
0.29732000827789307,
0.9892200231552124,
1.181249976158142,
-1.0836199522018433,
3.879038095474243,
3.91749906539917,
0.7815899848937988,
0.6599799990... | [
-820116.4375
] | [
-0.6342079043388367,
-0.2569318413734436,
-1.5921545028686523,
0.9130845665931702,
-0.13171744346618652,
0.36530283093452454,
3.0030181407928467,
-8.540421485900879,
-12.718563079833984,
6.454362392425537,
-10.286877632141113,
9.88107681274414,
-7.892566204071045,
-3.374074697494507,
4.2... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
2.6772220134735107,
4.415168762207031,
5.379687786102295,
-1.2381629943847656,
-4.449765205383301,
-4.648078918457031,
-0.42985498905181885,
0.9994099736213684,
-0.40278300642967224,
-2.2230629920959473,
0.11969300359487534,
-3.101224899291992,
1.5293020009994507,
0.9729070067405701,
3.5... | [
-1183285.625
] | [
8.660842895507812,
-3.9465322494506836,
-9.424708366394043,
1.4575139284133911,
9.645744323730469,
-9.559637069702148,
6.792292594909668,
-29.51304817199707,
0.1350080966949463,
-2.89274525642395,
-32.05865478515625,
-20.802574157714844,
7.131340503692627,
41.045074462890625,
0.635926187... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
2.3908889293670654,
1.180649995803833,
2.466339111328125,
0.6519100069999695,
0.20570999383926392,
2.890868902206421,
3.0216989517211914,
0.23880000412464142,
1.0603599548339844,
1.220170021057129,
-1.1421400308609009,
3.950179100036621,
3.9564080238342285,
0.7230700254440308,
0.73111999... | [
-820116.25
] | [
-0.5906349420547485,
-0.3374704420566559,
-1.5351983308792114,
0.9321312308311462,
-0.18258798122406006,
0.4187976121902466,
3.012622117996216,
-8.551776885986328,
-12.72962760925293,
6.456212043762207,
-10.287078857421875,
9.878782272338867,
-7.890163898468018,
-3.380086898803711,
4.206... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
2.2352190017700195,
1.4147189855575562,
2.1817591190338135,
0.4962399899959564,
0.43977999687194824,
2.6062989234924316,
2.8660290241241455,
0.47286999225616455,
0.7757899761199951,
1.064499020576477,
-0.9080700278282166,
3.6656079292297363,
3.800739049911499,
0.9571400284767151,
0.44655... | [
-820117.1875
] | [
-0.6692026853561401,
-0.1572517305612564,
-1.6599775552749634,
0.8668695688247681,
-0.022100146859884262,
0.22625821828842163,
2.9356613159179688,
-8.556520462036133,
-12.696248054504395,
6.4363508224487305,
-10.294268608093262,
9.907854080200195,
-7.8747944831848145,
-3.3382534980773926,
... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
4.825200080871582,
1.7795050144195557,
-4.8540730476379395,
-5.521690845489502,
0.10250899940729141,
2.8691210746765137,
1.0003570318222046,
-0.6760479807853699,
0.9195780158042908,
-1.1390910148620605,
-1.5971089601516724,
3.550179958343506,
2.163450002670288,
0.8223350048065186,
-3.101... | [
-1183258
] | [
6.596275329589844,
22.237966537475586,
-38.863468170166016,
11.511544227600098,
-14.875545501708984,
16.645984649658203,
-47.188323974609375,
-8.078783988952637,
-34.118675231933594,
1.2341729402542114,
3.5195465087890625,
-38.16962814331055,
29.302310943603516,
-0.8598103523254395,
-2.2... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
5.652872085571289,
4.014573097229004,
-2.4869918823242188,
-5.511468887329102,
-3.284909963607788,
2.2883501052856445,
-0.06746099889278412,
-0.010389000177383423,
-1.100316047668457,
-2.8345160484313965,
-2.026494026184082,
-1.5074620246887207,
2.5119380950927734,
3.195034980773926,
-0.... | [
-1183253.625
] | [
-28.703712463378906,
-36.039634704589844,
-9.10253620147705,
-12.984619140625,
28.826263427734375,
15.635421752929688,
-25.725725173950195,
-9.827136039733887,
49.649810791015625,
8.928997993469238,
-14.825517654418945,
20.77882194519043,
18.845245361328125,
2.293081521987915,
3.97804665... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
2.507638931274414,
1.0051000118255615,
2.6797590255737305,
0.7686600089073181,
0.030160000547766685,
3.1042990684509277,
3.13844895362854,
0.06324999779462814,
1.2737900018692017,
1.3369200229644775,
-1.3176900148391724,
4.163609027862549,
4.073169231414795,
0.5475199818611145,
0.9445499... | [
-820115.6875
] | [
-0.5269860029220581,
-0.47170183062553406,
-1.4381436109542847,
0.9830883145332336,
-0.265301376581192,
0.5181432962417603,
3.065995931625366,
-8.553552627563477,
-12.728264808654785,
6.4745306968688965,
-10.282424926757812,
9.86606216430664,
-7.901862144470215,
-3.4056529998779297,
4.21... |
[H:30][c:13]1[c:12]([c:15]([c:14]([c:17]2[c:16]1[O:6][C:7](=[O:1])[C:10](=[C:11]2[O:5][H:27])[H:28])[H:31])[Br:4])[H:29].[H:49][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:21]([H:37])([H:38])[H:39])([C:25]([H:47])([H:48])[C:24]([H:46])([C:22]([H:40])([H:41])[H:42])[C:23]([H:43])([H:44])[H:45])[N:19]([H:33])[C:8](=[O:2])[C:20... | [
0.2985140085220337,
6.113893985748291,
-3.236078977584839,
4.213311195373535,
-0.9353139996528625,
1.7373939752578735,
0.6600949764251709,
-4.91860294342041,
0.056074000895023346,
-5.095333099365234,
1.1589889526367188,
0.2240229994058609,
-1.4893039464950562,
5.315670967102051,
0.940108... | [
-2359107.25
] | [
-27.367403030395508,
-33.63943099975586,
-19.65775489807129,
7.092089653015137,
6.616612434387207,
-1.8945471048355103,
-1.1120878458023071,
5.397483825683594,
6.664760112762451,
6.999851703643799,
6.106936931610107,
-5.714065074920654,
-12.770374298095703,
-16.70796775817871,
-10.500167... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-4.7331318855285645,
4.923999786376953,
2.0357959270477295,
3.2106900215148926,
-5.937771797180176,
-1.318761944770813,
1.0583679676055908,
0.7534360289573669,
-0.03205399960279465,
3.33376407623291,
-1.1824049949645996,
-1.8091490268707275,
-2.7456159591674805,
2.254225969314575,
1.8993... | [
-1183280.875
] | [
0.9692000150680542,
-3.250159978866577,
27.42618179321289,
-3.0904808044433594,
-3.7968828678131104,
10.265057563781738,
-25.58509635925293,
-29.74404525756836,
-4.0501813888549805,
-18.002161026000977,
-36.137271881103516,
-7.236673355102539,
27.866357803344727,
18.607213973999023,
-4.5... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-6.521751880645752,
-2.7233500480651855,
1.2811249494552612,
5.858545780181885,
0.7830449938774109,
-3.1391520500183105,
-0.30421701073646545,
1.098675012588501,
0.20984399318695068,
2.463901996612549,
2.8562660217285156,
-0.6737629771232605,
-3.194538116455078,
-2.175976037979126,
1.213... | [
-1183285.25
] | [
-5.050816059112549,
-7.972160816192627,
8.358816146850586,
18.488428115844727,
-12.794659614562988,
-1.864939570426941,
14.417129516601562,
19.89121437072754,
11.421300888061523,
6.914515495300293,
-2.713010311126709,
1.3326233625411987,
1.030297040939331,
13.981557846069336,
-8.67342090... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
2.3424530029296875,
-4.701924800872803,
-4.692866802215576,
-4.03517484664917,
4.519852161407471,
4.075157165527344,
0.25640198588371277,
-0.9880809783935547,
1.0637619495391846,
-0.9246500134468079,
1.2865259647369385,
3.5599119663238525,
1.210150957107544,
-2.697268009185791,
-2.809806... | [
-1183247.125
] | [
-27.01861000061035,
-7.476781845092773,
-5.237557888031006,
-19.858665466308594,
6.433508396148682,
-34.945594787597656,
2.6268460750579834,
14.78043270111084,
-8.920771598815918,
-8.816824913024902,
-3.980038642883301,
-12.154051780700684,
30.5611572265625,
9.69105052947998,
32.01432800... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
4.3594889640808105,
2.9132769107818604,
-4.815011978149414,
-3.6496450901031494,
-2.52082896232605,
5.937563896179199,
-0.6717410087585449,
-0.7983760237693787,
-0.7692999839782715,
-2.441451072692871,
-2.738365888595581,
1.541916012763977,
2.0061540603637695,
2.3024020195007324,
-2.6768... | [
-1183280.75
] | [
3.5347723960876465,
0.3262632489204407,
0.7197980880737305,
4.931066989898682,
12.394421577453613,
-25.384695053100586,
13.033363342285156,
17.745342254638672,
4.8130340576171875,
19.062591552734375,
27.132081985473633,
24.548830032348633,
-9.993871688842773,
-28.846336364746094,
-6.5953... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-5.662827968597412,
-4.1788649559021,
2.216001033782959,
5.500146865844727,
3.1672379970550537,
-1.5561469793319702,
-0.7470399737358093,
0.8356029987335205,
-0.08384499698877335,
0.7653049826622009,
3.5986809730529785,
-1.1908890008926392,
-1.7151119709014893,
-2.9868741035461426,
2.035... | [
-1183281
] | [
-16.556215286254883,
-2.1917057037353516,
4.261712551116943,
7.891802787780762,
11.030858039855957,
10.510091781616211,
17.864566802978516,
-15.126431465148926,
5.157742977142334,
41.3522834777832,
-16.356088638305664,
-17.885793685913086,
-41.54059982299805,
20.005868911743164,
-24.1298... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-4.9498291015625,
-4.916574001312256,
2.740278959274292,
4.016468048095703,
4.40744686126709,
-3.1707029342651367,
0.008329000324010849,
0.3573639988899231,
1.0623940229415894,
2.745373010635376,
2.378329038619995,
1.2100850343704224,
-3.1121599674224854,
-2.6483030319213867,
-0.12927600... | [
-1183279.625
] | [
5.80908727645874,
3.17519474029541,
-3.445603370666504,
-20.697559356689453,
19.421428680419922,
3.465228796005249,
3.177358865737915,
0.23865123093128204,
-13.989166259765625,
19.092220306396484,
10.330327033996582,
-43.918514251708984,
5.169994831085205,
18.73708724975586,
35.040290832... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-5.7484660148620605,
-3.27482008934021,
2.0374860763549805,
6.47465181350708,
1.4540899991989136,
-2.7115468978881836,
-0.4424099922180176,
0.9652109742164612,
-0.4348970055580139,
2.277585983276367,
2.777069091796875,
0.01969599910080433,
-3.2128798961639404,
-1.6006759405136108,
1.8858... | [
-1183248.5
] | [
-9.056719779968262,
-41.19059371948242,
45.04643630981445,
-14.94955062866211,
0.8806203603744507,
-29.624109268188477,
-2.6379003524780273,
-53.31919860839844,
26.648405075073242,
53.10812759399414,
9.433515548706055,
-31.985950469970703,
33.70263671875,
-12.337115287780762,
25.81693840... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.