smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:28][C:12](=[C:13]([H:30])[C:14]1=[C:15]([N:17]([C:9](=[O:3])[N:16]([C:8]1=[O:2])[H:31])[H:32])[C:7](=[O:1])[O:6][H:27])[H:29].[H:50][C@@:26]([C:11](=[O:5])[N:18]([H:33])[C:21]([H:38])([H:39])[H:40])([C:25]([H:48])([H:49])[C:24]([H:47])([C:22]([H:41])([H:42])[H:43])[C:23]([H:44])([H:45])[H:46])[N:19]([H:34])[C:10](=[... | [
2.3182408809661865,
1.6914739608764648,
2.1902060508728027,
-1.1988970041275024,
5.7836480140686035,
0.030223000794649124,
1.465108036994934,
6.332376003265381,
3.457926034927368,
3.745861053466797,
-1.9414860010147095,
0.3132860064506531,
-1.2126799821853638,
-3.7304019927978516,
-0.420... | [
-812380.0625
] | [
-26.06755828857422,
-5.406522274017334,
-3.657149076461792,
-7.441615104675293,
-19.44205093383789,
-8.544920921325684,
11.145885467529297,
5.531188488006592,
6.7911601066589355,
5.894308567047119,
3.298349380493164,
1.7223753929138184,
7.080588340759277,
11.3037748336792,
6.805837154388... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
-5.379165172576904,
-3.1028480529785156,
-3.9110019207000732,
4.22040319442749,
5.9571709632873535,
1.0810680389404297,
1.8869539499282837,
6.687053203582764,
1.2347060441970825,
1.318830966949463,
-4.333016872406006,
5.1038689613342285,
-1.3783550262451172,
-2.1903650760650635,
-0.33846... | [
-2972336.75
] | [
2.602792978286743,
45.93886184692383,
-13.512131690979004,
-30.695722579956055,
-40.54444122314453,
1.3665828704833984,
2.3539247512817383,
-52.07122802734375,
-1.2397948503494263,
1.2833951711654663,
-3.663722276687622,
-26.90298843383789,
-36.299407958984375,
-5.265232563018799,
-32.12... |
[H:38][C:20]1([C:13]2=[C:14]([C:21]([C:23]([C:22]1([H:42])[H:43])([H:44])[H:45])([H:40])[H:41])[N:15]([C:9](=[O:2])[N:5]=[C:12]2[C:8](=[O:1])[O:6][H:27])[H:29])[H:39].[H:49][C@@:25]([C:11](=[O:4])[N:16]([H:30])[C:19]([H:35])([H:36])[H:37])([C@@:26]([H:50])([C:24]([H:46])([H:47])[H:48])[O:7][H:28])[N:17]([H:31])[C:10](=... | [
-0.9789639711380005,
0.3093410134315491,
-0.8553879857063293,
1.2155810594558716,
-3.8591079711914062,
-2.688812017440796,
2.9080090522766113,
1.762923002243042,
0.3005470037460327,
-0.6100080013275146,
4.612872123718262,
0.7251189947128296,
0.34227800369262695,
-2.2194559574127197,
-1.4... | [
-812401.9375
] | [
13.675138473510742,
-25.288267135620117,
31.909482955932617,
3.6252174377441406,
0.08070935308933258,
-8.742783546447754,
4.590469837188721,
7.746826648712158,
13.34233283996582,
6.046154022216797,
-2.834557056427002,
-4.585151195526123,
-28.699979782104492,
32.93925857543945,
42.3259162... |
[H:30][c:8]1[c:9]([c:11]([c:13]2[c:12]([c:10]1[H:32])[C:21]([C:25]([C:22]2([H:52])[H:53])([N:15]([H:35])[H:36])[P:27](=[O:3])([O:4][H:28])[O:5][H:29])([H:50])[H:51])[H:33])[H:31].[H:57][C@@:26]([C:7](=[O:2])[N:14]([H:34])[C:18]([H:41])([H:42])[H:43])([C:24]([H:55])([H:56])[C:23]([H:54])([C:19]([H:44])([H:45])[H:46])[C:... | [
1.88441801071167,
0.5181609988212585,
5.242112159729004,
-0.2664659917354584,
4.80815315246582,
2.5511701107025146,
2.681978940963745,
-3.770279884338379,
-4.8544769287109375,
0.4787429869174957,
-4.383810043334961,
-5.617722034454346,
1.671260952949524,
-5.766912937164307,
-3.7949171066... | [
-995135.5625
] | [
6.547863006591797,
-7.456355094909668,
4.070667266845703,
4.302182674407959,
-10.481538772583008,
0.9237130880355835,
12.601947784423828,
16.788877487182617,
6.866255760192871,
-35.94211959838867,
-5.273488521575928,
6.311159133911133,
-30.171184539794922,
-3.82069993019104,
3.3807580471... |
[H:50][C@@:24]([C:11](=[O:4])[N:14]([H:31])[C:18]([H:37])([H:38])[H:39])([C:22]([H:46])([H:47])[C:20]([H:42])([H:43])[C:10](=[O:3])[N:13]([H:29])[H:30])[N:16]([H:33])[C:8](=[O:1])[C:17]([H:34])([H:35])[H:36].[H:40][C:19]([H:41])([C:9](=[O:2])[N:12]([H:27])[H:28])[N:15]([H:32])[C:21]([H:44])([H:45])[C:23]([H:48])([H:49]... | [
-3.2094130516052246,
2.122080087661743,
3.00809907913208,
-0.28415098786354065,
-1.8162330389022827,
-2.1376678943634033,
1.2685879468917847,
1.4948270320892334,
-0.6609240174293518,
-3.8088269233703613,
-0.13076700270175934,
-1.4690630435943604,
6.604569911956787,
1.100862979888916,
-1.... | [
-1048543.25
] | [
1.0826451778411865,
-3.1270575523376465,
-7.14525842666626,
-7.102680206298828,
17.199058532714844,
-21.175518035888672,
-6.825284481048584,
-0.24678358435630798,
-26.833402633666992,
6.06135368347168,
4.831425189971924,
9.258445739746094,
-45.876129150390625,
-6.771337032318115,
-1.8118... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
-4.231184959411621,
-2.053941011428833,
-5.244211196899414,
3.93210506439209,
5.447346210479736,
-0.36785298585891724,
2.9663710594177246,
6.16441011428833,
1.8229819536209106,
1.138692021369934,
-4.822537899017334,
4.96865701675415,
-1.7444109916687012,
-1.9798059463500977,
-0.170282006... | [
-2972299
] | [
-12.89942455291748,
-19.850658416748047,
-3.7894985675811768,
21.630233764648438,
-16.3304500579834,
-4.330741882324219,
17.104740142822266,
-17.047374725341797,
-8.46718692779541,
-13.36037540435791,
1.3225177526474,
-23.68265724182129,
-95.35781860351562,
-40.14076614379883,
-96.962219... |
[H:30][c:12]1[c:16]([c:15]([c:14]([c:13]([n:5]1)[C:21]([H:38])([H:39])[H:40])[O:6][H:27])[C:8](=[O:1])[H:29])[C:22]([H:41])([H:42])[O:7][H:28].[H:50][C@@:26]([C:11](=[O:4])[N:18]([H:33])[C:23]([H:43])([H:44])[H:45])([C:25]([H:48])([H:49])[C:24]([H:46])([H:47])[C:10](=[O:3])[N:17]([H:31])[H:32])[N:19]([H:34])[C:9](=[O:2... | [
1.1015570163726807,
-0.9854530096054077,
0.862280011177063,
-1.9521139860153198,
0.6730039715766907,
0.3986800014972687,
2.805048942565918,
3.455967903137207,
1.2050780057907104,
-1.8873640298843384,
5.014077186584473,
-1.8988230228424072,
0.13298299908638,
-5.663766860961914,
-0.8805469... | [
-812380.3125
] | [
1.9528788328170776,
-7.89899206161499,
-2.3395040035247803,
3.72263503074646,
5.151578903198242,
5.002479553222656,
-5.2845001220703125,
20.860271453857422,
-3.8932271003723145,
0.8570948243141174,
-11.155628204345703,
-2.9123692512512207,
-0.974277675151825,
25.392303466796875,
7.183180... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
6.2865400314331055,
-0.9831429719924927,
5.042514801025391,
-5.54246711730957,
1.9037890434265137,
-0.17028599977493286,
-6.66671895980835,
-0.09844399988651276,
0.7648460268974304,
-1.135269045829773,
1.4570460319519043,
-5.667243003845215,
2.0088510513305664,
0.6748700141906738,
-0.147... | [
-2972285.5
] | [
-11.170340538024902,
-59.022499084472656,
-90.4301528930664,
9.040945053100586,
-37.59929275512695,
-34.48551559448242,
13.028038024902344,
-26.260831832885742,
-32.16632843017578,
-2.42263126373291,
3.841386556625366,
35.81587600708008,
48.691734313964844,
60.15168380737305,
3.192651271... |
[H:50][C@@:24]([C:11](=[O:4])[N:13]([H:29])[C:18]([H:37])([H:38])[H:39])([C:23]([H:48])([H:49])[C:10](=[O:3])[N:12]([H:27])[H:28])[N:14]([H:30])[C:8](=[O:1])[C:17]([H:34])([H:35])[H:36].[H:46][C@@:21]([C:9](=[O:2])[O:7][H:26])([C:22]([H:47])([C:19]([H:40])([H:41])[H:42])[C:20]([H:43])([H:44])[H:45])[N:16]([H:33])[S:25]... | [
1.1481269598007202,
-1.0470949411392212,
-6.109044075012207,
-0.580473005771637,
0.38406500220298767,
1.3191349506378174,
2.921344041824341,
-1.9792629480361938,
-1.2546859979629517,
-0.5851020216941833,
-2.3210320472717285,
-2.101536989212036,
-1.3882989883422852,
4.835566997528076,
4.4... | [
-1048562.75
] | [
2.473428249359131,
-7.752686977386475,
2.1077921390533447,
-29.403615951538086,
12.3839693069458,
24.386470794677734,
11.8403959274292,
-4.420252323150635,
-19.80593490600586,
10.747724533081055,
5.395087242126465,
-4.1197686195373535,
-7.452980041503906,
-40.011329650878906,
-8.53384780... |
[H:27][C:12]1=[C:13]([N:16]([C:8](=[O:2])[N:14]([C:7]1=[O:1])[H:29])[C:22]([H:42])([H:43])[C:21]([H:40])([H:41])[C:10](=[O:4])[O:6][C:18]([H:31])([H:32])[H:33])[H:28].[H:50][C@:26]1([C:25]([C:24]([C:23]([N:17]1[C:9](=[O:3])[C:19]([H:34])([H:35])[H:36])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[C:11](=[O:5])[N:15]([H... | [
-3.2936809062957764,
-1.1871140003204346,
1.430209994316101,
-5.793306827545166,
2.425313949584961,
1.0858540534973145,
3.5326359272003174,
-5.26814603805542,
1.2470359802246094,
-1.9741270542144775,
3.8327689170837402,
-1.9539330005645752,
2.189168930053711,
0.06076199933886528,
1.59830... | [
-812387.25
] | [
1.242592215538025,
-13.852326393127441,
2.367960214614868,
-0.20402762293815613,
19.824134826660156,
-5.994722366333008,
-9.818917274475098,
9.358022689819336,
0.6587817072868347,
-31.100433349609375,
-6.989704608917236,
-26.750415802001953,
-8.058202743530273,
-4.598203659057617,
-9.942... |
[H:30][c:12]1[c:16]([c:15]([c:14]([c:13]([n:5]1)[C:21]([H:38])([H:39])[H:40])[O:6][H:27])[C:8](=[O:1])[H:29])[C:22]([H:41])([H:42])[O:7][H:28].[H:50][C@@:26]([C:11](=[O:4])[N:18]([H:33])[C:23]([H:43])([H:44])[H:45])([C:25]([H:48])([H:49])[C:24]([H:46])([H:47])[C:10](=[O:3])[N:17]([H:31])[H:32])[N:19]([H:34])[C:9](=[O:2... | [
1.0817489624023438,
1.4897910356521606,
-0.6880829930305481,
-0.7965260148048401,
-2.8387560844421387,
-0.5441610217094421,
-1.2993049621582031,
2.487528085708618,
3.398534059524536,
-2.9608500003814697,
-3.3512051105499268,
3.1617579460144043,
2.7316150665283203,
0.8288140296936035,
-5.... | [
-812370.8125
] | [
3.0118491649627686,
3.33665132522583,
-8.688901901245117,
6.025340557098389,
-5.125791072845459,
-5.831319808959961,
-10.235616683959961,
-9.482121467590332,
18.183956146240234,
6.6807379722595215,
2.1697096824645996,
0.7516788840293884,
-8.362032890319824,
-5.502455234527588,
24.0646991... |
[H:31][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[C:25]([H:48])([H:49])[C@@:26]([H:50])([C:10](=[O:4])[N:18]([H:35])[C:22]([H:41])([H:42])[H:43])[N:20]([H:37])[C:8](=[O:2])[C:21]([H:38])([H:39])[H:40])[H:32])[H:30])[O:6][H:28])[H:29].[H:44][C:23]([H:45])([C:9](=[O:3])[O:5][H:27])[C:24]([H:46])([H:47])[N:19]([H:36])[C:7]... | [
-1.8317079544067383,
5.896998882293701,
4.812037944793701,
0.40165698528289795,
-4.73435115814209,
0.4110580086708069,
1.2274110317230225,
2.739764928817749,
2.962718963623047,
0.19477300345897675,
-3.8262860774993896,
-4.7040791511535645,
3.2350969314575195,
3.781148910522461,
3.0283169... | [
-812395.875
] | [
-23.788942337036133,
29.048032760620117,
19.591140747070312,
-2.466979742050171,
-1.0956867933273315,
8.316189765930176,
28.799482345581055,
-0.8178642988204956,
11.27902603149414,
-2.9583733081817627,
10.543181419372559,
6.580585956573486,
-26.153221130371094,
1.4394456148147583,
-4.033... |
[H:38][C:20]1([C:13]2=[C:14]([C:21]([C:23]([C:22]1([H:42])[H:43])([H:44])[H:45])([H:40])[H:41])[N:15]([C:9](=[O:2])[N:5]=[C:12]2[C:8](=[O:1])[O:6][H:27])[H:29])[H:39].[H:49][C@:25]([C:11](=[O:4])[N:16]([H:30])[C:19]([H:35])([H:36])[H:37])([C@@:26]([H:50])([C:24]([H:46])([H:47])[H:48])[O:7][H:28])[N:17]([H:31])[C:10](=[... | [
0.8273550271987915,
0.7026469707489014,
-0.7783269882202148,
-1.0180660486221313,
-4.035240173339844,
-3.2084410190582275,
-3.5364229679107666,
0.44475701451301575,
1.0882699489593506,
0.7637150287628174,
2.2941999435424805,
3.7444849014282227,
-0.10749299824237823,
-2.33976411819458,
-2... | [
-812380.75
] | [
1.1856822967529297,
-39.63022232055664,
2.182753801345825,
-4.336463451385498,
-6.618954181671143,
4.011120319366455,
-6.552109241485596,
-3.714860677719116,
-0.7666937708854675,
10.617607116699219,
-8.623793601989746,
-2.8404030799865723,
28.66969871520996,
47.1790885925293,
14.58391952... |
[H:29][c:11]1[c:13]([c:15]([c:16]([c:14]([c:12]1[H:30])[O:6][H:28])[N:17]([H:32])[H:33])[C:8](=[O:2])[C:23]([H:44])([H:45])[C@@:24]([H:46])([C:9](=[O:3])[O:5][H:27])[N:19]([H:35])[H:36])[H:31].[H:50][C@@:26]([C:10](=[O:4])[N:18]([H:34])[C:22]([H:41])([H:42])[H:43])([C:25]([H:47])([H:48])[H:49])[N:20]([H:37])[C:7](=[O:1... | [
-0.3538619875907898,
-2.361721992492676,
-2.976728916168213,
0.9746699929237366,
5.452816009521484,
0.6206809878349304,
1.4864850044250488,
-0.04434699937701225,
0.24776899814605713,
-1.5273200273513794,
-5.024916172027588,
0.21831299364566803,
3.3898398876190186,
1.0089290142059326,
0.8... | [
-812381.3125
] | [
-2.372863531112671,
4.17733097076416,
0.580247163772583,
-10.61597728729248,
-11.880908012390137,
2.380720615386963,
24.308176040649414,
13.840309143066406,
9.006464958190918,
9.93336296081543,
7.659482479095459,
-1.6337566375732422,
-21.536178588867188,
4.445920467376709,
-0.99112582206... |
[H:30][c:12]1[c:16]([c:15]([c:14]([c:13]([n:5]1)[C:21]([H:38])([H:39])[H:40])[O:6][H:27])[C:8](=[O:1])[H:29])[C:22]([H:41])([H:42])[O:7][H:28].[H:50][C@@:26]([C:11](=[O:4])[N:18]([H:33])[C:23]([H:43])([H:44])[H:45])([C:25]([H:48])([H:49])[C:24]([H:46])([H:47])[C:10](=[O:3])[N:17]([H:31])[H:32])[N:19]([H:34])[C:9](=[O:2... | [
-1.642775058746338,
-0.36340799927711487,
0.46331799030303955,
2.4143900871276855,
0.33990800380706787,
1.075145959854126,
-1.5667580366134644,
0.846655011177063,
-4.202920913696289,
4.009156227111816,
2.297205924987793,
-2.957056999206543,
-2.2935330867767334,
-0.6571850180625916,
5.498... | [
-812376.5
] | [
-5.44640588760376,
-5.253675937652588,
7.097877502441406,
0.30035898089408875,
4.508584022521973,
8.027800559997559,
12.859295845031738,
1.0623284578323364,
-17.96979522705078,
-3.9198737144470215,
-9.008752822875977,
0.7608749270439148,
12.843925476074219,
-1.422441005706787,
-23.345457... |
[H:29][C:14]1=[C:13]([C:12]2=[C:15]([C:24]([C:26]([C:23]1([H:44])[H:45])([H:49])[H:50])([H:46])[H:47])[O:7][N:4]=[C:11]2[O:6][H:28])[C:22]([H:42])([H:43])[C@@:25]([H:48])([C:10](=[O:3])[O:5][H:27])[N:18]([H:32])[H:33].[H:34][C:19]([H:35])([H:36])[C:8](=[O:1])[N:17]([H:31])[C:21]([H:40])([H:41])[C:9](=[O:2])[N:16]([H:30... | [
1.8551830053329468,
4.091977119445801,
-4.150912761688232,
2.9356629848480225,
2.420335054397583,
0.9410290122032166,
-2.9232490062713623,
2.058562994003296,
2.5031960010528564,
1.515923023223877,
-2.9934420585632324,
1.04038405418396,
-1.1197669506072998,
2.3088719844818115,
1.162526965... | [
-812343.875
] | [
0.31158751249313354,
-0.389399915933609,
-6.947571277618408,
-3.4751741886138916,
-4.935854434967041,
-1.93865966796875,
29.589946746826172,
0.45657074451446533,
-22.36077308654785,
-10.366080284118652,
-20.695791244506836,
3.397291898727417,
-7.825456142425537,
-15.79799747467041,
6.716... |
[H:37][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[C:27]([H:58])([H:59])[C@@:29]([H:61])([C:9](=[O:2])[N:18]([H:41])[C:23]([H:49])([H:50])[H:51])[N:21]([H:45])[C:8](=[O:1])[C:22]([H:46])([H:47])[H:48])[H:38])[H:36])[O:5][H:32])[H:35].[H:60][C@@:28]([C:26]([H:56])([H:57])[C:25]([H:54])([H:55])[C:24]([H:52])([H:53])[N:19](... | [
-3.0273969173431396,
-4.179491996765137,
0.8225039839744568,
1.8202999830245972,
-4.477673053741455,
0.8933960199356079,
2.3369569778442383,
3.9159860610961914,
-5.6211748123168945,
2.7045140266418457,
0.7396479845046997,
2.08227801322937,
-3.483591079711914,
2.242017984390259,
0.8219429... | [
-1121887.25
] | [
6.283779621124268,
1.8615907430648804,
-3.4385478496551514,
-4.889183044433594,
7.553170204162598,
5.145609378814697,
-18.52118682861328,
0.6507501006126404,
-1.2530784606933594,
44.131404876708984,
-25.112510681152344,
-17.804840087890625,
3.437412977218628,
9.790488243103027,
-16.49122... |
[H:27][c:11]1[c:12]([c:15]([c:14]([c:16]([c:13]1[H:29])[N:18]([H:32])[C:8](=[O:2])[O:6][C:22]([H:38])([H:39])[H:40])[H:30])[N:17]([H:31])[C:7](=[O:1])[O:5][C:21]([H:35])([H:36])[H:37])[H:28].[H:50][C@@:26]([C:10](=[O:4])[N:19]([H:33])[C:24]([H:44])([H:45])[H:46])([C:25]([H:47])([H:48])[H:49])[N:20]([H:34])[C:9](=[O:3])... | [
0.6688060164451599,
-0.3875660002231598,
1.352931022644043,
-2.1139519214630127,
-6.373964786529541,
1.3898370265960693,
-1.3590140342712402,
1.950551986694336,
-2.983038902282715,
3.1030850410461426,
3.416029930114746,
-4.936100959777832,
0.620343029499054,
1.7645410299301147,
2.1277770... | [
-812386.75
] | [
-6.129406929016113,
29.884838104248047,
10.632235527038574,
-13.101022720336914,
-20.75824737548828,
23.11553192138672,
-5.947318077087402,
-1.5672760009765625,
3.9541878700256348,
-2.7884533405303955,
6.3789286613464355,
13.060725212097168,
-3.007603883743286,
0.3007846772670746,
1.8854... |
[H:14][O:13][H:15].[H:17][O:16][H:18].[H:20][O:19][H:21].[H:23][O:22][H:24].[H:26][O:25][H:27].[H:29][O:28][H:30].[H:32][O:31][H:33].[H:35][O:34][H:36].[H:38][O:37][H:39].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O:46][H:48].[H:50][O:49][H:51].[H:53][O:52][H:54].[H:56][O:55][H:57].[H:59][O:58][H:60].[H:62][O:61][H:6... | [
3.3901329040527344,
-0.32178598642349243,
1.2520580291748047,
1.642035961151123,
1.9678159952163696,
1.4185810089111328,
1.4723830223083496,
-2.5311009883880615,
0.43007099628448486,
-1.3434029817581177,
1.182831048965454,
0.7432850003242493,
-1.3228340148925781,
-1.538588047027588,
0.38... | [
-1315635
] | [
-132.395263671875,
-19.130094528198242,
-24.64637565612793,
-12.312789916992188,
-33.00817108154297,
-24.93588638305664,
3.744529962539673,
-16.67017936706543,
-5.4165425300598145,
57.63358688354492,
-90.79354858398438,
-7.880039215087891,
35.87871170043945,
-6.1757917404174805,
-14.6415... |
[H:28][c:11]1[c:12]([c:14]([c:16]([c:15]([c:13]1[H:30])[H:32])[O:6][C:23]([H:44])([H:45])[C:24]([H:46])([H:47])[C:8](=[O:2])[N:18]([H:35])[O:5][H:27])[H:31])[H:29].[H:50][C@@:26]([C:10](=[O:4])[N:19]([H:36])[C:22]([H:41])([H:42])[H:43])([C:25]([H:48])([H:49])[C:9](=[O:3])[N:17]([H:33])[H:34])[N:20]([H:37])[C:7](=[O:1])... | [
1.7947510480880737,
-3.417505979537964,
-0.04313800111413002,
-2.669753074645996,
1.0549050569534302,
4.08972692489624,
2.234358072280884,
2.8207719326019287,
-1.0986160039901733,
4.809289932250977,
-0.35684698820114136,
0.2775940001010895,
-0.65351402759552,
2.390660047531128,
2.8639349... | [
-812347.4375
] | [
-1.4524636268615723,
-3.8929033279418945,
5.410556316375732,
0.0016233889618888497,
1.1614903211593628,
-3.5764968395233154,
11.147201538085938,
-2.785923957824707,
-17.124963760375977,
-9.60664176940918,
-0.048866499215364456,
-4.260494709014893,
-21.356233596801758,
-3.407576560974121,
... |
[H:14][O:13][H:15].[H:17][O:16][H:18].[H:20][O:19][H:21].[H:23][O:22][H:24].[H:26][O:25][H:27].[H:29][O:28][H:30].[H:32][O:31][H:33].[H:35][O:34][H:36].[H:38][O:37][H:39].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O:46][H:48].[H:50][O:49][H:51].[H:53][O:52][H:54].[H:56][O:55][H:57].[H:59][O:58][H:60].[H:62][O:61][H:6... | [
2.4275810718536377,
-0.21823599934577942,
0.9316400289535522,
1.1760179996490479,
2.42153000831604,
0.4772469997406006,
0.4989030063152313,
-2.1756930351257324,
0.1149590015411377,
-1.3289070129394531,
1.9430489540100098,
-1.2596609592437744,
-1.8098870515823364,
-0.8133789896965027,
-1.... | [
-1315667.125
] | [
-82.51296997070312,
31.934680938720703,
-22.478805541992188,
-19.359081268310547,
-28.37813377380371,
-13.932146072387695,
-12.319622039794922,
17.213638305664062,
3.1675913333892822,
39.67153549194336,
-14.830875396728516,
36.5975227355957,
93.634521484375,
97.05906677246094,
43.2530059... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
0.5784199833869934,
-2.0316920280456543,
7.481799125671387,
-2.9655699729919434,
-4.737337112426758,
-3.301835060119629,
-4.371199131011963,
-3.326543092727661,
-4.752213001251221,
4.583518028259277,
3.11088490486145,
-2.8489348888397217,
1.077185034751892,
1.129446029663086,
2.073844909... | [
-2972342
] | [
7.933816432952881,
3.861199378967285,
4.85018253326416,
-1.9870245456695557,
43.507503509521484,
25.007171630859375,
26.787490844726562,
37.61989974975586,
37.15581512451172,
-7.104399681091309,
2.197404623031616,
9.58151912689209,
-5.921990394592285,
-20.640361785888672,
3.0601878166198... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
0.6698499917984009,
-2.7594358921051025,
6.6094279289245605,
-3.0897059440612793,
-1.3397400379180908,
-5.6664581298828125,
-4.206525802612305,
-2.934699058532715,
-4.2502899169921875,
3.3701601028442383,
1.4112440347671509,
-4.308139801025391,
1.9707989692687988,
0.7469779849052429,
1.2... | [
-2972349.75
] | [
39.443756103515625,
-3.450735569000244,
4.637063026428223,
16.194225311279297,
14.872557640075684,
42.9716796875,
5.330653190612793,
15.876382827758789,
35.62590789794922,
-10.444793701171875,
8.96171760559082,
14.710256576538086,
9.546164512634277,
13.965104103088379,
-3.455474138259887... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
5.3038330078125,
-3.138227939605713,
-0.8364689946174622,
-2.8907620906829834,
-5.432565212249756,
1.6457469463348389,
-2.971004009246826,
-5.983892917633057,
-0.766539990901947,
-1.332932949066162,
6.080345153808594,
3.6287710666656494,
1.636633038520813,
2.1718831062316895,
0.739391028... | [
-2972349.25
] | [
16.75701332092285,
47.222389221191406,
12.515509605407715,
24.532976150512695,
41.46684265136719,
-36.89826583862305,
29.497549057006836,
44.20702362060547,
0.21296989917755127,
1.5984108448028564,
-10.226314544677734,
-15.566906929016113,
22.33142852783203,
-1.1658636331558228,
-12.8305... |
[H:31][c:12]1[c:14]([c:17]([c:15]([c:13]([c:16]1/[C:11](=[N:4]/[H:27])/[N:18]([H:35])[H:36])[H:32])[H:34])[C:24]([H:46])([H:47])[C@:23]([H:45])([C:9](=[O:2])[O:5][H:28])[O:6][H:29])[H:33].[H:50][C@@:26]([C:10](=[O:3])[N:19]([H:37])[C:22]([H:42])([H:43])[H:44])([C:25]([H:48])([H:49])[O:7][H:30])[N:20]([H:38])[C:8](=[O:1... | [
-1.3522449731826782,
-1.1467519998550415,
2.6769659519195557,
-0.8947979807853699,
2.7990500926971436,
2.838351011276245,
2.4356160163879395,
-1.4095109701156616,
4.150469779968262,
-0.47857099771499634,
-1.3157869577407837,
-5.722383975982666,
0.9813079833984375,
3.746198892593384,
1.99... | [
-812375.4375
] | [
7.411873817443848,
2.5018832683563232,
4.107241630554199,
23.187761306762695,
10.388568878173828,
-13.544246673583984,
-0.6906102895736694,
2.26340389251709,
-8.085363388061523,
30.598609924316406,
-8.7972412109375,
55.973358154296875,
-20.730712890625,
-12.786480903625488,
-12.968539237... |
[H:29][c:11]1[c:13]([c:15]([c:16]([c:14]([c:12]1[H:30])[O:6][H:28])[N:17]([H:32])[H:33])[C:8](=[O:2])[C:23]([H:44])([H:45])[C@@:24]([H:46])([C:9](=[O:3])[O:5][H:27])[N:19]([H:35])[H:36])[H:31].[H:50][C@@:26]([C:10](=[O:4])[N:18]([H:34])[C:22]([H:41])([H:42])[H:43])([C:25]([H:47])([H:48])[H:49])[N:20]([H:37])[C:7](=[O:1... | [
-3.504038095474243,
-0.9382889866828918,
1.7703399658203125,
5.070158958435059,
0.9542670249938965,
2.0612730979919434,
-0.17607299983501434,
1.5691790580749512,
0.5904949903488159,
-4.502600193023682,
-1.071179986000061,
-2.4043469429016113,
0.8335679769515991,
3.511198043823242,
1.1799... | [
-812384.4375
] | [
3.8325653076171875,
-2.4377801418304443,
0.5279927253723145,
-9.322020530700684,
-10.354954719543457,
-4.438712120056152,
12.932621955871582,
24.649700164794922,
6.28811502456665,
-2.5639123916625977,
17.82471466064453,
1.990662693977356,
6.113279819488525,
-20.669450759887695,
-5.972376... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
5.471776008605957,
-1.8988879919052124,
-1.972344994544983,
-1.4389970302581787,
-5.812057971954346,
0.1704619973897934,
-3.0226969718933105,
-5.811929225921631,
-1.7373130321502686,
-0.5017269849777222,
6.482385158538818,
3.7646090984344482,
1.2242729663848877,
1.8488470315933228,
1.155... | [
-2972298
] | [
-6.842559814453125,
-6.641413688659668,
-10.930139541625977,
0.03811703249812126,
33.88208770751953,
-33.988555908203125,
9.00704574584961,
41.69593048095703,
11.588011741638184,
-5.2485270500183105,
-10.414504051208496,
-14.316980361938477,
35.04274368286133,
-6.572652816772461,
0.26643... |
[H:31][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[C:23]([H:44])([H:45])[C@@:24]([H:46])([C:9](=[O:3])[O:5][H:27])[N:19]([H:36])[C:7](=[O:1])[N:17]([H:33])[H:34])[H:32])[H:30])[O:6][H:28])[H:29].[H:50][C@@:26]([C:10](=[O:4])[N:18]([H:35])[C:22]([H:41])([H:42])[H:43])([C:25]([H:47])([H:48])[H:49])[N:20]([H:37])[C:8](=[O:2... | [
0.3351779878139496,
5.696797847747803,
1.427507996559143,
-0.26309600472450256,
-4.003429889678955,
-4.330348014831543,
-2.7058660984039307,
3.789628028869629,
0.2811029851436615,
1.8797839879989624,
-3.553987979888916,
-0.7182390093803406,
-2.942257881164551,
3.5378611087799072,
2.51877... | [
-812396.5
] | [
-13.429868698120117,
1.353446364402771,
-27.92293930053711,
-4.177499294281006,
-0.8830738067626953,
0.9064190983772278,
2.0964438915252686,
-6.622720241546631,
35.62468338012695,
4.567958354949951,
16.008176803588867,
-7.282862186431885,
16.66645050048828,
-2.0094223022460938,
-12.44703... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
0.2914139926433563,
-1.4699920415878296,
8.037482261657715,
-1.035652995109558,
-3.624516010284424,
-6.1185221672058105,
-2.9167261123657227,
-4.344244003295898,
-4.624573230743408,
3.792117118835449,
2.4356861114501953,
-3.290419101715088,
1.0634709596633911,
0.5034890174865723,
2.10172... | [
-2972229.5
] | [
4.614882469177246,
12.468659400939941,
52.574459075927734,
49.87169647216797,
3.1958422660827637,
88.23980712890625,
67.2232894897461,
25.49527359008789,
54.88185501098633,
-2.0647432804107666,
-3.079019784927368,
-3.8699092864990234,
-20.325992584228516,
-25.86795425415039,
54.191917419... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
0.1274619996547699,
-8.240870475769043,
2.276271104812622,
2.3654279708862305,
5.621095180511475,
-3.0528759956359863,
4.223381042480469,
4.171678066253662,
-2.4111979007720947,
-3.4980359077453613,
4.266524791717529,
-0.26051199436187744,
-0.7348039746284485,
-1.27593195438385,
1.835454... | [
-2972346
] | [
16.96901512145996,
21.054311752319336,
-17.625247955322266,
-21.475074768066406,
-28.88357162475586,
-51.7312126159668,
-55.788936614990234,
-26.514198303222656,
-4.041064739227295,
3.8651835918426514,
-4.799180030822754,
2.11041522026062,
-9.644379615783691,
-8.5623140335083,
-3.0292272... |
[H:38][C:20]1([C:13]2=[C:14]([C:21]([C:23]([C:22]1([H:42])[H:43])([H:44])[H:45])([H:40])[H:41])[N:15]([C:9](=[O:2])[N:5]=[C:12]2[C:8](=[O:1])[O:6][H:27])[H:29])[H:39].[H:49][C@@:25]([C:11](=[O:4])[N:16]([H:30])[C:19]([H:35])([H:36])[H:37])([C@@:26]([H:50])([C:24]([H:46])([H:47])[H:48])[O:7][H:28])[N:17]([H:31])[C:10](=... | [
0.44229501485824585,
-0.8881480097770691,
-0.7611269950866699,
3.1116039752960205,
2.953824996948242,
-2.357213020324707,
-3.5763440132141113,
2.0871920585632324,
-1.1838409900665283,
-2.123044967651367,
-1.7834949493408203,
1.0723259449005127,
2.098140001296997,
1.3639719486236572,
-1.1... | [
-812397.3125
] | [
17.416650772094727,
16.25940704345703,
29.531356811523438,
-3.376225709915161,
3.6934008598327637,
-8.347843170166016,
-5.403585910797119,
-5.640470504760742,
1.6774553060531616,
6.595892429351807,
3.285529375076294,
-1.9171216487884521,
-16.64617156982422,
-43.30547332763672,
41.2403793... |
[H:30][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[N:18]([H:34])[C:8](=[O:2])[C:23]([H:43])([H:44])[O:6][C:21]([H:37])([H:38])[H:39])[H:31])[H:29])[O:5][H:27])[H:28].[H:50][C@@:26]([C:10](=[O:4])[N:19]([H:35])[C:24]([H:45])([H:46])[H:47])([C:25]([H:48])([H:49])[C:9](=[O:3])[N:17]([H:32])[H:33])[N:20]([H:36])[C:7](=[O:1])... | [
4.048436164855957,
-2.692064046859741,
4.425375938415527,
-4.542212009429932,
2.3206660747528076,
-4.914488792419434,
2.3505070209503174,
-0.32940301299095154,
0.7786459922790527,
4.961321830749512,
1.7755759954452515,
5.343951225280762,
-0.27197200059890747,
0.39321500062942505,
-0.2261... | [
-812379.0625
] | [
3.0644402503967285,
4.427656650543213,
-0.46984362602233887,
5.0928144454956055,
-14.392765045166016,
-7.877732753753662,
-12.750334739685059,
19.892141342163086,
-10.149537086486816,
-3.2386255264282227,
-8.248703002929688,
-9.481435775756836,
5.491824150085449,
-1.638568639755249,
-4.3... |
[H:28][c:10]1[c:11]([c:15]([c:12]([c:13]([c:14]1[N:16]([H:31])[H:32])[C:7](=[O:1])[O:6][H:27])[H:30])[N+:19](=[O:4])[O-:5])[H:29].[H:50][C@@:26]([C:9](=[O:3])[N:17]([H:33])[C:21]([H:38])([H:39])[H:40])([C@@:25]([H:49])([C:23]([H:44])([H:45])[H:46])[C:24]([H:47])([H:48])[C:22]([H:41])([H:42])[H:43])[N:18]([H:34])[C:8](=... | [
-2.047353982925415,
0.07430599629878998,
-6.273928165435791,
-2.472182035446167,
-2.4352340698242188,
3.4912500381469727,
1.9256199598312378,
0.8158820271492004,
4.327122211456299,
1.810142993927002,
2.234131097793579,
-1.8730909824371338,
0.05011799931526184,
2.9353671073913574,
-2.9466... | [
-812323.1875
] | [
3.830845832824707,
-27.930105209350586,
-4.318451881408691,
-6.742713451385498,
-9.87144660949707,
-1.7906004190444946,
-9.386819839477539,
-2.0581157207489014,
-8.102409362792969,
-17.183504104614258,
-5.236354351043701,
-19.446592330932617,
20.032794952392578,
-21.61599349975586,
4.307... |
[H:14][O:13][H:15].[H:17][O:16][H:18].[H:20][O:19][H:21].[H:23][O:22][H:24].[H:26][O:25][H:27].[H:29][O:28][H:30].[H:32][O:31][H:33].[H:35][O:34][H:36].[H:38][O:37][H:39].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O:46][H:48].[H:50][O:49][H:51].[H:53][O:52][H:54].[H:56][O:55][H:57].[H:59][O:58][H:60].[H:62][O:61][H:6... | [
2.430016040802002,
-0.7420089840888977,
1.0455219745635986,
1.8302669525146484,
2.0524799823760986,
0.20887599885463715,
0.19383899867534637,
-2.2784619331359863,
-0.019840000197291374,
-1.01631498336792,
2.226501941680908,
-0.757627010345459,
-1.9482070207595825,
-0.5935570001602173,
-1... | [
-1315636
] | [
-79.82831573486328,
24.837772369384766,
-41.77766036987305,
-21.269094467163086,
-4.393105506896973,
-1.1714962720870972,
2.287325382232666,
8.20209789276123,
9.074512481689453,
64.65245819091797,
-40.664669036865234,
35.17933654785156,
61.920169830322266,
31.872024536132812,
28.20333290... |
[H:14][O:13][H:15].[H:17][O:16][H:18].[H:20][O:19][H:21].[H:23][O:22][H:24].[H:26][O:25][H:27].[H:29][O:28][H:30].[H:32][O:31][H:33].[H:35][O:34][H:36].[H:38][O:37][H:39].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O:46][H:48].[H:50][O:49][H:51].[H:53][O:52][H:54].[H:56][O:55][H:57].[H:59][O:58][H:60].[H:62][O:61][H:6... | [
0.6716989874839783,
-0.15469799935817719,
2.755647897720337,
-1.0332720279693604,
1.5721640586853027,
1.1613659858703613,
2.259100914001465,
-1.7539509534835815,
0.9390019774436951,
-0.8780609965324402,
0.7830290198326111,
-1.7108949422836304,
1.2057629823684692,
-1.4356130361557007,
-1.... | [
-1315638.625
] | [
-4.300011157989502,
-3.4364867210388184,
35.332515716552734,
8.371849060058594,
-15.987791061401367,
-3.4515302181243896,
-30.612815856933594,
21.70203399658203,
-7.758254528045654,
81.8608627319336,
-90.11832427978516,
31.17498207092285,
-19.902151107788086,
27.421104431152344,
36.21973... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
0.027659999206662178,
-3.598083972930908,
-5.557199001312256,
-4.8403000831604,
0.15707500278949738,
4.662930011749268,
-4.01950216293335,
-1.8892279863357544,
3.625983953475952,
4.032386779785156,
1.2249009609222412,
4.616612911224365,
2.5698089599609375,
-0.23882800340652466,
-0.624566... | [
-2972303.5
] | [
43.28773498535156,
-36.27949523925781,
8.397178649902344,
28.67862892150879,
30.520126342773438,
-19.568965911865234,
12.020872116088867,
29.47507667541504,
-15.778983116149902,
11.55123233795166,
-25.689842224121094,
33.406585693359375,
1.1120688915252686,
2.8724794387817383,
-20.448650... |
[H:29][c:11]1[c:12]([c:14]([c:16]([c:15]([c:13]1[H:31])[H:33])[C:23]([H:44])([H:45])[C@:24]([H:46])([C:9](=[O:3])[O:5][H:27])[N:19]([H:36])[C:7](=[O:1])[N:17]([H:34])[O:6][H:28])[H:32])[H:30].[H:50][C@@:26]([C:10](=[O:4])[N:18]([H:35])[C:22]([H:41])([H:42])[H:43])([C:25]([H:47])([H:48])[H:49])[N:20]([H:37])[C:8](=[O:2]... | [
-3.0512759685516357,
-1.1222399473190308,
6.582310199737549,
3.1741209030151367,
4.766708850860596,
-2.9489870071411133,
0.6410380005836487,
-0.2638770043849945,
3.758718967437744,
2.6287460327148438,
-0.6410790085792542,
-4.167630195617676,
-0.17264099419116974,
-2.374495029449463,
3.67... | [
-812361.875
] | [
-2.0590739250183105,
-2.966594696044922,
7.448048114776611,
-3.1596200466156006,
9.334409713745117,
0.676099419593811,
-18.792604446411133,
-27.168758392333984,
-0.24564045667648315,
4.219899654388428,
6.37830114364624,
7.226814270019531,
-9.939781188964844,
21.084386825561523,
5.2613539... |
[H:31][c:12]1[c:14]([c:17]([c:15]([c:13]([c:16]1/[C:11](=[N:4]/[H:27])/[N:18]([H:35])[H:36])[H:32])[H:34])[C:24]([H:46])([H:47])[C@@:23]([H:45])([C:9](=[O:2])[O:5][H:28])[O:6][H:29])[H:33].[H:50][C@@:26]([C:10](=[O:3])[N:19]([H:37])[C:22]([H:42])([H:43])[H:44])([C:25]([H:48])([H:49])[O:7][H:30])[N:20]([H:38])[C:8](=[O:... | [
3.4525089263916016,
-3.705375909805298,
1.2844120264053345,
-3.15700101852417,
2.240065097808838,
4.6206440925598145,
1.5063899755477905,
0.449878990650177,
-0.17505000531673431,
-2.576004981994629,
-1.9975910186767578,
-3.676938056945801,
-0.9675059914588928,
2.768834114074707,
4.384077... | [
-812374.3125
] | [
3.9053783416748047,
7.208979606628418,
-1.0364989042282104,
33.146690368652344,
4.569844722747803,
-9.624444007873535,
1.207877278327942,
-4.593780517578125,
-0.394905686378479,
30.584470748901367,
-7.061583042144775,
56.26994323730469,
-13.947096824645996,
-13.265373229980469,
-11.32573... |
[H:38][C:20]1([C:13]2=[C:14]([C:21]([C:23]([C:22]1([H:42])[H:43])([H:44])[H:45])([H:40])[H:41])[N:15]([C:9](=[O:2])[N:5]=[C:12]2[C:8](=[O:1])[O:6][H:27])[H:29])[H:39].[H:49][C@@:25]([C:11](=[O:4])[N:16]([H:30])[C:19]([H:35])([H:36])[H:37])([C@@:26]([H:50])([C:24]([H:46])([H:47])[H:48])[O:7][H:28])[N:17]([H:31])[C:10](=... | [
-0.627547025680542,
-1.6189240217208862,
-0.2940230071544647,
-3.052664041519165,
-1.9370620250701904,
4.050885200500488,
1.2218760251998901,
0.12679900228977203,
1.9027080535888672,
2.3169960975646973,
-0.07047799974679947,
-2.495529890060425,
-2.138153076171875,
-1.2822389602661133,
2.... | [
-812391.0625
] | [
-17.998737335205078,
42.10742950439453,
7.783980846405029,
5.7317891120910645,
-7.3442583084106445,
4.647047519683838,
-5.246283531188965,
-3.70042085647583,
0.15036092698574066,
-2.3234243392944336,
1.6771920919418335,
1.923426628112793,
16.295059204101562,
28.769712448120117,
-54.80545... |
[H:14][O:13][H:15].[H:17][O:16][H:18].[H:20][O:19][H:21].[H:23][O:22][H:24].[H:26][O:25][H:27].[H:29][O:28][H:30].[H:32][O:31][H:33].[H:35][O:34][H:36].[H:38][O:37][H:39].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O:46][H:48].[H:50][O:49][H:51].[H:53][O:52][H:54].[H:56][O:55][H:57].[H:59][O:58][H:60].[H:62][O:61][H:6... | [
0.815451979637146,
-0.2047490030527115,
2.7584118843078613,
-0.9019860029220581,
1.9704760313034058,
1.9361510276794434,
1.328305959701538,
-1.605510950088501,
0.16956399381160736,
-1.2006980180740356,
2.2241249084472656,
-0.9566709995269775,
-0.056074000895023346,
-0.21222099661827087,
... | [
-1315649.375
] | [
-35.3084831237793,
29.51702117919922,
-78.08617401123047,
-32.12147521972656,
54.98042678833008,
48.451114654541016,
32.277252197265625,
-28.238113403320312,
4.374829292297363,
33.450340270996094,
-47.43341827392578,
22.779769897460938,
-4.378448486328125,
-21.95941162109375,
62.02070999... |
[H:27][C:13]1=[C:14]([O:6][N:5]=[C:12]1[C:8](=[O:1])[N:16]([H:29])[C:22]([H:42])([H:43])[C:10](=[O:3])[O:7][C:18]([H:30])([H:31])[H:32])[C:20]([H:36])([H:37])[H:38].[H:50][C@:26]1([C:25]([C:24]([C:23]([N:17]1[C:9](=[O:2])[C:19]([H:33])([H:34])[H:35])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[C:11](=[O:4])[N:15]([H:2... | [
0.86394202709198,
0.9751650094985962,
-3.8425910472869873,
-0.5683479905128479,
0.855679988861084,
0.8567900061607361,
-1.6510560512542725,
4.057798862457275,
-3.450089931488037,
-2.8277480602264404,
-2.1389050483703613,
1.1375579833984375,
1.5868639945983887,
-0.7304319739341736,
-0.816... | [
-812358.6875
] | [
14.714118003845215,
-9.293851852416992,
10.479897499084473,
-1.541898250579834,
-8.910125732421875,
0.28356894850730896,
23.039325714111328,
-11.303069114685059,
40.96488571166992,
9.939447402954102,
2.5649499893188477,
-0.5969672203063965,
8.135764122009277,
-6.544002056121826,
1.619616... |
[H:27][C:13]1=[C:14]([O:6][N:5]=[C:12]1[C:8](=[O:1])[N:16]([H:29])[C:22]([H:42])([H:43])[C:10](=[O:3])[O:7][C:18]([H:30])([H:31])[H:32])[C:20]([H:36])([H:37])[H:38].[H:50][C@:26]1([C:25]([C:24]([C:23]([N:17]1[C:9](=[O:2])[C:19]([H:33])([H:34])[H:35])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[C:11](=[O:4])[N:15]([H:2... | [
2.1811039447784424,
-1.0166130065917969,
3.0641369819641113,
-0.5693179965019226,
-1.3898600339889526,
-1.0757349729537964,
-0.2135310024023056,
-3.7685599327087402,
4.166673183441162,
-2.8729610443115234,
1.6816669702529907,
-0.6414200067520142,
1.9795279502868652,
0.5654090046882629,
-... | [
-812358.0625
] | [
4.342178821563721,
12.894916534423828,
-10.398744583129883,
-0.1896720677614212,
8.055435180664062,
2.8314263820648193,
-13.174756050109863,
45.16819381713867,
-13.911796569824219,
9.261748313903809,
-2.972424030303955,
-3.3667995929718018,
10.028782844543457,
8.722248077392578,
-2.82032... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
-7.631068229675293,
3.2842791080474854,
-1.9385379552841187,
5.236821174621582,
2.0139009952545166,
4.124261856079102,
6.742414951324463,
0.7660359740257263,
2.8453619480133057,
-1.9530810117721558,
-5.969552040100098,
0.3514620065689087,
-2.1205430030822754,
-0.7361459732055664,
-0.2999... | [
-2972291.5
] | [
6.1396002769470215,
19.175235748291016,
6.6062397956848145,
-52.293575286865234,
9.013086318969727,
-19.591257095336914,
-14.601717948913574,
14.421416282653809,
-58.755516052246094,
27.269485473632812,
16.466970443725586,
-1.504288673400879,
-39.17287063598633,
18.923561096191406,
-7.32... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
-3.2948949337005615,
7.260467052459717,
-1.2621150016784668,
-0.6809369921684265,
-6.1578850746154785,
2.104485034942627,
-2.138761043548584,
-4.651875972747803,
3.4117391109466553,
2.8812689781188965,
-3.7896618843078613,
-2.632572889328003,
0.1368129998445511,
1.8986740112304688,
-1.12... | [
-2972337.25
] | [
-0.5580201148986816,
-6.308386325836182,
0.598228931427002,
18.025766372680664,
65.5923843383789,
3.5862855911254883,
49.970882415771484,
25.676895141601562,
-7.414904594421387,
-12.881072044372559,
9.336620330810547,
2.476947784423828,
-9.76142406463623,
30.008333206176758,
-1.924179673... |
[H:31][c:12]1[c:14]([c:17]([c:15]([c:13]([c:16]1/[C:11](=[N:4]/[H:27])/[N:18]([H:35])[H:36])[H:32])[H:34])[C:24]([H:46])([H:47])[C@@:23]([H:45])([C:9](=[O:2])[O:5][H:28])[O:6][H:29])[H:33].[H:50][C@@:26]([C:10](=[O:3])[N:19]([H:37])[C:22]([H:42])([H:43])[H:44])([C:25]([H:48])([H:49])[O:7][H:30])[N:20]([H:38])[C:8](=[O:... | [
-1.5132189989089966,
-5.484540939331055,
-3.1521410942077637,
1.0058549642562866,
4.0993218421936035,
5.762807846069336,
-1.3329219818115234,
-0.31177398562431335,
-1.0340230464935303,
1.5461959838867188,
-0.16330599784851074,
-2.5247039794921875,
3.199526071548462,
4.611690998077393,
5.... | [
-812370.8125
] | [
3.0986547470092773,
-1.7907902002334595,
-5.4960503578186035,
33.25123977661133,
3.811594009399414,
-10.294827461242676,
12.23909854888916,
-1.6157392263412476,
8.07121467590332,
24.90892219543457,
-9.931977272033691,
51.4170036315918,
-14.044417381286621,
-13.682350158691406,
-11.300704... |
[H:30][c:8]1[c:9]([c:11]([c:13]2[c:12]([c:10]1[H:32])[C:21]([C:25]([C:22]2([H:52])[H:53])([N:15]([H:35])[H:36])[P:27](=[O:3])([O:4][H:28])[O:5][H:29])([H:50])[H:51])[H:33])[H:31].[H:57][C@@:26]([C:7](=[O:2])[N:14]([H:34])[C:18]([H:41])([H:42])[H:43])([C:24]([H:55])([H:56])[C:23]([H:54])([C:19]([H:44])([H:45])[H:46])[C:... | [
-1.6095800399780273,
-0.5723940134048462,
-5.381000995635986,
0.19510400295257568,
4.206120014190674,
-3.390542984008789,
-2.631247043609619,
-2.7276110649108887,
5.5929107666015625,
-0.4049760103225708,
-3.191499948501587,
6.389918804168701,
-1.6540720462799072,
-4.899131774902344,
4.91... | [
-995135.4375
] | [
-5.633913993835449,
-8.564398765563965,
-2.8496203422546387,
-4.686444282531738,
-10.028264045715332,
1.013198733329773,
-12.825931549072266,
15.088253021240234,
-9.840503692626953,
35.9779052734375,
-6.899074554443359,
-6.692880630493164,
30.257930755615234,
-4.162017345428467,
-3.42381... |
[H:28][c:10]1[c:11]([c:15]([c:12]([c:13]([c:14]1[N:16]([H:31])[H:32])[C:7](=[O:1])[O:6][H:27])[H:30])[N+:19](=[O:4])[O-:5])[H:29].[H:50][C@@:26]([C:9](=[O:3])[N:17]([H:33])[C:21]([H:38])([H:39])[H:40])([C@@:25]([H:49])([C:23]([H:44])([H:45])[H:46])[C:24]([H:47])([H:48])[C:22]([H:41])([H:42])[H:43])[N:18]([H:34])[C:8](=... | [
2.0916380882263184,
6.236907005310059,
1.1917740106582642,
2.1040420532226562,
-4.142282009124756,
-0.4772529900074005,
-2.3370048999786377,
-4.15324592590332,
-1.3199009895324707,
-1.5172070264816284,
2.1467580795288086,
-1.764227032661438,
-0.09626200050115585,
3.6843700408935547,
-2.3... | [
-812331.8125
] | [
-8.473331451416016,
4.135961055755615,
27.53977394104004,
-0.5780652165412903,
-0.3600188195705414,
-9.50169563293457,
3.983769416809082,
7.904669761657715,
1.4156912565231323,
13.102397918701172,
20.744468688964844,
6.82682991027832,
-14.922405242919922,
-13.420754432678223,
22.11456298... |
[H:27][C:12]1=[C:15]([N:17]([C:14](=[C:13]1[C:9](=[O:3])[C:24]([H:46])([H:47])[C:23]([H:43])([H:44])[H:45])[H:28])[H:31])[C:7](=[O:1])[O:6][C:20]([H:34])([H:35])[H:36].[H:50][C@@:26]([C:11](=[O:5])[N:18]([H:32])[C:22]([H:40])([H:41])[H:42])([C:25]([H:48])([H:49])[C:10](=[O:4])[N:16]([H:29])[H:30])[N:19]([H:33])[C:8](=[... | [
1.0676660537719727,
3.0877020359039307,
-0.2943040132522583,
-4.524571895599365,
1.1005489826202393,
-1.29761803150177,
3.1868789196014404,
-1.7830159664154053,
-2.1112070083618164,
0.07599899917840958,
-0.4207729995250702,
0.6300389766693115,
-4.351325035095215,
-1.920861005783081,
2.68... | [
-812387.9375
] | [
29.567813873291016,
20.5519962310791,
17.985271453857422,
0.38798996806144714,
3.0417981147766113,
-8.2578763961792,
22.27699089050293,
10.00688648223877,
5.237049579620361,
10.465056419372559,
-18.499839782714844,
-3.3057453632354736,
8.36081600189209,
-7.8604044914245605,
-11.609316825... |
[H:14][O:13][H:15].[H:17][O:16][H:18].[H:20][O:19][H:21].[H:23][O:22][H:24].[H:26][O:25][H:27].[H:29][O:28][H:30].[H:32][O:31][H:33].[H:35][O:34][H:36].[H:38][O:37][H:39].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O:46][H:48].[H:50][O:49][H:51].[H:53][O:52][H:54].[H:56][O:55][H:57].[H:59][O:58][H:60].[H:62][O:61][H:6... | [
0.8692690134048462,
0.9808930158615112,
2.616636037826538,
-1.5102729797363281,
1.9990999698638916,
1.2100640535354614,
1.5026479959487915,
-1.58890700340271,
0.8985379934310913,
-1.9892890453338623,
0.8320770263671875,
-1.4108320474624634,
0.0765170007944107,
-1.418789029121399,
-1.6567... | [
-1315638.25
] | [
-51.00044250488281,
-47.06201171875,
-95.50153350830078,
12.111170768737793,
-8.448058128356934,
-0.6287246942520142,
-66.08506774902344,
79.98871612548828,
-10.446343421936035,
51.03769302368164,
-5.432100296020508,
49.94000244140625,
9.906039237976074,
14.272082328796387,
73.9776840209... |
[H:14][O:13][H:15].[H:17][O:16][H:18].[H:20][O:19][H:21].[H:23][O:22][H:24].[H:26][O:25][H:27].[H:29][O:28][H:30].[H:32][O:31][H:33].[H:35][O:34][H:36].[H:38][O:37][H:39].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O:46][H:48].[H:50][O:49][H:51].[H:53][O:52][H:54].[H:56][O:55][H:57].[H:59][O:58][H:60].[H:62][O:61][H:6... | [
1.705854058265686,
2.1351449489593506,
1.13503897190094,
-0.806522011756897,
2.6864209175109863,
-0.45372501015663147,
1.7286039590835571,
-0.8301609754562378,
1.2473469972610474,
-2.3511030673980713,
0.13767699897289276,
-0.8785709738731384,
-0.6612769961357117,
-2.0780720710754395,
0.0... | [
-1315625.125
] | [
-40.42719650268555,
-40.8065299987793,
-22.88835906982422,
6.397128582000732,
-10.911759376525879,
20.54526138305664,
33.94524383544922,
-5.292037010192871,
18.439451217651367,
87.76644134521484,
9.944684028625488,
26.837034225463867,
19.867462158203125,
70.71312713623047,
-13.5162830352... |
[H:28][c:10]1[c:11]([c:15]([c:12]([c:13]([c:14]1[N:16]([H:31])[H:32])[C:7](=[O:1])[O:6][H:27])[H:30])[N+:19](=[O:4])[O-:5])[H:29].[H:50][C@@:26]([C:9](=[O:3])[N:17]([H:33])[C:21]([H:38])([H:39])[H:40])([C@@:25]([H:49])([C:23]([H:44])([H:45])[H:46])[C:24]([H:47])([H:48])[C:22]([H:41])([H:42])[H:43])[N:18]([H:34])[C:8](=... | [
1.5267319679260254,
1.216845989227295,
-6.458789825439453,
2.426553964614868,
-0.42489901185035706,
3.944735050201416,
-1.9631520509719849,
-1.3995440006256104,
4.368070125579834,
-1.6843149662017822,
-1.7490160465240479,
-2.0244619846343994,
-0.10953100025653839,
-2.216115951538086,
-3.... | [
-812332.25
] | [
-10.07344913482666,
26.875720977783203,
-5.198977470397949,
-0.25845324993133545,
-9.75,
0.24103353917598724,
3.6714253425598145,
1.7243889570236206,
-8.251986503601074,
14.643939971923828,
9.007956504821777,
-21.14772605895996,
-20.053693771362305,
20.450376510620117,
11.073904991149902... |
[H:31][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[C:23]([H:44])([H:45])[C@@:24]([H:46])([C:9](=[O:3])[O:5][H:27])[N:19]([H:36])[C:7](=[O:1])[N:17]([H:33])[H:34])[H:32])[H:30])[O:6][H:28])[H:29].[H:50][C@@:26]([C:10](=[O:4])[N:18]([H:35])[C:22]([H:41])([H:42])[H:43])([C:25]([H:47])([H:48])[H:49])[N:20]([H:37])[C:8](=[O:2... | [
4.336209774017334,
-2.518346071243286,
-1.0304679870605469,
-5.35038423538208,
-2.9989209175109863,
-0.6929839849472046,
0.7254359722137451,
-0.5954679846763611,
1.0170880556106567,
-2.355725049972534,
0.41975098848342896,
-2.3123879432678223,
2.442841053009033,
-1.5707639455795288,
2.16... | [
-812392.3125
] | [
25.205589294433594,
6.530388832092285,
15.783411026000977,
-3.6342391967773438,
-5.191142559051514,
5.53175687789917,
37.797855377197266,
-17.440418243408203,
20.842586517333984,
6.365281105041504,
-9.62763500213623,
0.8362149000167847,
-15.885773658752441,
13.71890926361084,
-18.4810142... |
[H:31][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[C:23]([H:44])([H:45])[C@@:24]([H:46])([C:9](=[O:3])[O:5][H:27])[N:19]([H:36])[C:7](=[O:1])[N:17]([H:33])[H:34])[H:32])[H:30])[O:6][H:28])[H:29].[H:50][C@@:26]([C:10](=[O:4])[N:18]([H:35])[C:22]([H:41])([H:42])[H:43])([C:25]([H:47])([H:48])[H:49])[N:20]([H:37])[C:8](=[O:2... | [
2.9010369777679443,
2.6778969764709473,
-2.5286459922790527,
-1.1309139728546143,
3.009526014328003,
4.173287868499756,
-0.06263399869203568,
0.6831039786338806,
-3.84454607963562,
-0.6033880114555359,
-1.0649060010910034,
2.2941720485687256,
-0.35212600231170654,
0.4707069993019104,
-1.... | [
-812401.5
] | [
-13.8946533203125,
2.895254373550415,
-27.77550506591797,
9.01668930053711,
-4.306536674499512,
1.4485455751419067,
1.2725342512130737,
-6.102056980133057,
35.53868865966797,
2.2289628982543945,
4.872552871704102,
-8.844417572021484,
16.249542236328125,
-2.0083231925964355,
-10.521241188... |
[H:30][c:12]1[c:16]([c:15]([c:14]([c:13]([n:5]1)[C:21]([H:38])([H:39])[H:40])[O:6][H:27])[C:8](=[O:1])[H:29])[C:22]([H:41])([H:42])[O:7][H:28].[H:50][C@@:26]([C:11](=[O:4])[N:18]([H:33])[C:23]([H:43])([H:44])[H:45])([C:25]([H:48])([H:49])[C:24]([H:46])([H:47])[C:10](=[O:3])[N:17]([H:31])[H:32])[N:19]([H:34])[C:9](=[O:2... | [
0.24664799869060516,
1.1722129583358765,
-1.24412202835083,
-1.875825047492981,
-1.2537150382995605,
0.9766920208930969,
1.4930399656295776,
-3.0988929271698,
-3.085966110229492,
0.7992540001869202,
-5.068535804748535,
2.4596381187438965,
-0.04912300035357475,
5.787817001342773,
0.845422... | [
-812379.4375
] | [
-2.368276596069336,
8.192903518676758,
-1.216992735862732,
-0.11398705095052719,
-4.939733028411865,
-5.646005630493164,
-1.0777618885040283,
-24.224288940429688,
2.300335168838501,
0.7765894532203674,
10.915321350097656,
1.6645524501800537,
-2.289417266845703,
-25.873931884765625,
-6.07... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
-5.651381015777588,
4.321653842926025,
-0.06794100254774094,
2.7645699977874756,
2.076870918273926,
-5.018253803253174,
0.6287530064582825,
0.9680050015449524,
-5.351311206817627,
2.037137985229492,
-5.056938171386719,
3.956254005432129,
-1.448477029800415,
-0.030395999550819397,
1.98187... | [
-2972300
] | [
-8.9937744140625,
-18.697006225585938,
12.660109519958496,
34.14527130126953,
59.08169937133789,
18.904645919799805,
20.45703887939453,
-9.171202659606934,
35.43955612182617,
-3.91726016998291,
8.509502410888672,
-2.627884864807129,
-20.451547622680664,
25.064563751220703,
26.91894912719... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
-6.971424102783203,
2.2831900119781494,
2.2831029891967773,
4.373493194580078,
2.6154050827026367,
3.35752010345459,
4.761972904205322,
4.222309112548828,
1.6742360591888428,
0.9655269980430603,
-4.898760795593262,
-4.612865924835205,
-1.9164320230484009,
-1.6841670274734497,
-0.19321599... | [
-2972319.25
] | [
23.975522994995117,
18.43568229675293,
-18.756755828857422,
-41.77045822143555,
-26.727807998657227,
-35.3739013671875,
-15.096705436706543,
58.652915954589844,
-43.267433166503906,
10.916471481323242,
-12.619244575500488,
-7.478053092956543,
-91.55364227294922,
-67.41899871826172,
27.29... |
[H:28][C:12](=[C:13]([H:30])[C:14]1=[C:15]([N:17]([C:9](=[O:3])[N:16]([C:8]1=[O:2])[H:31])[H:32])[C:7](=[O:1])[O:6][H:27])[H:29].[H:50][C@@:26]([C:11](=[O:5])[N:18]([H:33])[C:21]([H:38])([H:39])[H:40])([C:25]([H:48])([H:49])[C:24]([H:47])([C:22]([H:41])([H:42])[H:43])[C:23]([H:44])([H:45])[H:46])[N:19]([H:34])[C:10](=[... | [
-0.1378069967031479,
-0.7947059869766235,
1.806136965751648,
1.413241982460022,
-5.622599124908447,
-0.006941999774426222,
-1.001412034034729,
-6.164200782775879,
3.6073670387268066,
-2.6589889526367188,
2.7001121044158936,
-0.6944289803504944,
1.4762309789657593,
4.252241134643555,
-0.0... | [
-812389.375
] | [
-22.857074737548828,
-21.287994384765625,
2.3849706649780273,
6.255842685699463,
20.467090606689453,
-6.990116119384766,
-8.81091022491455,
-7.655021667480469,
8.644033432006836,
-0.5945671200752258,
8.07534408569336,
-6.683965682983398,
-2.6155998706817627,
-8.830377578735352,
-2.199937... |
[H:29][C:14]1=[C:13]([C:12]2=[C:15]([C:24]([C:26]([C:23]1([H:44])[H:45])([H:49])[H:50])([H:46])[H:47])[O:7][N:4]=[C:11]2[O:6][H:28])[C:22]([H:42])([H:43])[C@@:25]([H:48])([C:10](=[O:3])[O:5][H:27])[N:18]([H:32])[H:33].[H:34][C:19]([H:35])([H:36])[C:8](=[O:1])[N:17]([H:31])[C:21]([H:40])([H:41])[C:9](=[O:2])[N:16]([H:30... | [
-4.062908172607422,
0.7407820224761963,
4.433389186859131,
-3.746526002883911,
-0.6457260251045227,
-0.8871510028839111,
0.025875000283122063,
3.4628100395202637,
-2.6019558906555176,
1.36455500125885,
-3.0768229961395264,
-1.0068279504776,
-1.1309829950332642,
2.2825589179992676,
-1.058... | [
-812343.625
] | [
0.33084526658058167,
-1.0206350088119507,
6.50997257232666,
5.227074146270752,
0.18819810450077057,
2.8369641304016113,
-16.165565490722656,
-22.292804718017578,
25.462114334106445,
24.18145179748535,
-5.540989398956299,
-3.89567232131958,
16.72747802734375,
-4.214659214019775,
-8.251560... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
-3.79919695854187,
5.44733190536499,
-4.6005330085754395,
-2.308258056640625,
-2.271043062210083,
6.334734916687012,
-4.084867000579834,
-2.607074022293091,
4.737061023712158,
6.589344024658203,
0.9873800277709961,
-1.1599290370941162,
0.6887630224227905,
1.3667429685592651,
-2.184864044... | [
-2972339.75
] | [
51.407169342041016,
-35.614540100097656,
2.6021230220794678,
29.404571533203125,
16.78504753112793,
-17.84048080444336,
33.73332214355469,
0.4365042746067047,
-26.4354248046875,
-11.356881141662598,
-12.105048179626465,
-10.00135326385498,
-18.77299690246582,
14.019441604614258,
-25.3804... |
[H:14][O:13][H:15].[H:17][O:16][H:18].[H:20][O:19][H:21].[H:23][O:22][H:24].[H:26][O:25][H:27].[H:29][O:28][H:30].[H:32][O:31][H:33].[H:35][O:34][H:36].[H:38][O:37][H:39].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O:46][H:48].[H:50][O:49][H:51].[H:53][O:52][H:54].[H:56][O:55][H:57].[H:59][O:58][H:60].[H:62][O:61][H:6... | [
1.8309309482574463,
0.4200949966907501,
1.6077519655227661,
1.13844895362854,
2.1630239486694336,
-0.652783989906311,
-0.4132170081138611,
-1.6137679815292358,
1.5530890226364136,
-1.3255350589752197,
1.0889250040054321,
-1.9872139692306519,
-2.3155910968780518,
-1.1108119487762451,
-0.3... | [
-1315631.75
] | [
-97.36785888671875,
-13.138617515563965,
-49.381446838378906,
-10.230204582214355,
-38.70969772338867,
18.217620849609375,
8.444969177246094,
-22.530893325805664,
38.686073303222656,
36.10496520996094,
8.649784088134766,
15.383817672729492,
61.24092102050781,
43.62615203857422,
-2.809293... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
3.1002259254455566,
6.005129814147949,
-2.618695020675659,
3.4679830074310303,
-5.748061180114746,
0.41989201307296753,
1.7977310419082642,
-6.376471996307373,
2.1473140716552734,
-2.8387110233306885,
-4.226582050323486,
0.9056040048599243,
-1.6796129941940308,
1.7885639667510986,
-1.257... | [
-2972341.5
] | [
-19.706439971923828,
7.261446475982666,
-3.128390312194824,
-44.068519592285156,
32.416404724121094,
-24.58368682861328,
-50.72430419921875,
29.07538414001465,
-42.61349868774414,
4.750895977020264,
-8.359832763671875,
0.5758749842643738,
-10.291729927062988,
-17.69713020324707,
-5.17719... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
-2.576849937438965,
7.366918087005615,
-1.3894699811935425,
-3.5360159873962402,
-3.0911240577697754,
2.89477801322937,
-2.2995669841766357,
-5.25536584854126,
2.163470983505249,
5.946849822998047,
0.08141899853944778,
3.384665012359619,
1.606958031654358,
1.845384955406189,
0.3694719970... | [
-2972306
] | [
49.477298736572266,
-117.5261001586914,
-33.77787399291992,
34.43147659301758,
-44.858009338378906,
-43.35490417480469,
-16.264507293701172,
46.905235290527344,
-7.871264457702637,
-16.801374435424805,
-6.5980377197265625,
-16.82718276977539,
-10.62951374053955,
-10.397381782531738,
-22.... |
[H:50][C@@:24]([C:11](=[O:4])[N:14]([H:31])[C:18]([H:37])([H:38])[H:39])([C:22]([H:46])([H:47])[C:20]([H:42])([H:43])[C:10](=[O:3])[N:13]([H:29])[H:30])[N:16]([H:33])[C:8](=[O:1])[C:17]([H:34])([H:35])[H:36].[H:40][C:19]([H:41])([C:9](=[O:2])[N:12]([H:27])[H:28])[N:15]([H:32])[C:21]([H:44])([H:45])[C:23]([H:48])([H:49]... | [
0.7383970022201538,
-5.1261210441589355,
2.573194980621338,
1.1702569723129272,
0.13220199942588806,
-2.336493968963623,
-1.0749729871749878,
1.1716580390930176,
0.829138994216919,
0.5858020186424255,
-4.281771183013916,
-1.9141910076141357,
0.1866150051355362,
6.263755798339844,
1.89270... | [
-1048544.6875
] | [
5.451622486114502,
-2.6057159900665283,
1.9103505611419678,
-22.329044342041016,
3.1819539070129395,
-14.331258773803711,
-12.893336296081543,
3.624950647354126,
-22.121509552001953,
-10.875340461730957,
13.333423614501953,
5.323122024536133,
-1.9295240640640259,
-44.826480865478516,
-19... |
[H:37][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[C:27]([H:58])([H:59])[C@@:29]([H:61])([C:9](=[O:2])[N:18]([H:41])[C:23]([H:49])([H:50])[H:51])[N:21]([H:45])[C:8](=[O:1])[C:22]([H:46])([H:47])[H:48])[H:38])[H:36])[O:5][H:32])[H:35].[H:60][C@@:28]([C:26]([H:56])([H:57])[C:25]([H:54])([H:55])[C:24]([H:52])([H:53])[N:19](... | [
-1.959494948387146,
-6.379128932952881,
0.08253099769353867,
-0.200422003865242,
-5.257046222686768,
-4.764708042144775,
1.820294976234436,
5.419734001159668,
-2.261060953140259,
2.2524759769439697,
2.1931159496307373,
5.5615129470825195,
-0.10385999828577042,
1.3342549800872803,
0.18202... | [
-1121880.125
] | [
-4.498039722442627,
-0.250309020280838,
7.120611190795898,
6.776157379150391,
8.511889457702637,
9.167500495910645,
-17.49858283996582,
0.3271466791629791,
-0.7907944321632385,
43.73162841796875,
-23.635019302368164,
-14.882726669311523,
-2.997382164001465,
8.248985290527344,
17.38665008... |
[H:31][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[C:23]([H:44])([H:45])[C@@:24]([H:46])([C:9](=[O:3])[O:5][H:27])[N:19]([H:36])[C:7](=[O:1])[N:17]([H:33])[H:34])[H:32])[H:30])[O:6][H:28])[H:29].[H:50][C@@:26]([C:10](=[O:4])[N:18]([H:35])[C:22]([H:41])([H:42])[H:43])([C:25]([H:47])([H:48])[H:49])[N:20]([H:37])[C:8](=[O:2... | [
0.3053930103778839,
-5.253942012786865,
-2.580159902572632,
4.625425815582275,
3.4917209148406982,
1.2469719648361206,
-3.348860025405884,
-3.4178900718688965,
-0.4669390022754669,
2.402488946914673,
3.3249409198760986,
-1.7656899690628052,
-1.6167500019073486,
-4.402482032775879,
0.6557... | [
-812390.625
] | [
26.330371856689453,
8.084540367126465,
13.379631042480469,
-7.623458385467529,
-4.889000415802002,
-6.271005630493164,
43.08121871948242,
-17.764816284179688,
20.52851676940918,
4.963360786437988,
-13.531164169311523,
1.671985149383545,
-13.86325740814209,
11.941614151000977,
-16.0360774... |
[H:50][C@@:24]([C:11](=[O:4])[N:13]([H:29])[C:18]([H:37])([H:38])[H:39])([C:23]([H:48])([H:49])[C:10](=[O:3])[N:12]([H:27])[H:28])[N:14]([H:30])[C:8](=[O:1])[C:17]([H:34])([H:35])[H:36].[H:46][C@@:21]([C:9](=[O:2])[O:7][H:26])([C:22]([H:47])([C:19]([H:40])([H:41])[H:42])[C:20]([H:43])([H:44])[H:45])[N:16]([H:33])[S:25]... | [
-2.1022469997406006,
-2.919090986251831,
5.414968967437744,
2.107084035873413,
0.9762439727783203,
-5.802210807800293,
-1.220201015472412,
1.3959189653396606,
2.6866419315338135,
-3.409404993057251,
-0.9243299961090088,
1.6229749917984009,
1.3282289505004883,
5.459993839263916,
-2.720206... | [
-1048556.8125
] | [
-1.0967504978179932,
6.614323616027832,
-0.5860055088996887,
-24.4364070892334,
11.621562957763672,
26.034963607788086,
-10.542400360107422,
-5.898038864135742,
12.8990478515625,
9.202363967895508,
0.47813135385513306,
3.8440144062042236,
-7.194121360778809,
-40.860252380371094,
-6.52979... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
-8.014521598815918,
1.6828360557556152,
1.192868947982788,
6.960363864898682,
1.8046419620513916,
-1.0913569927215576,
5.954588890075684,
2.5357940196990967,
1.091493010520935,
0.6011949777603149,
-3.763066053390503,
4.505039215087891,
-2.026669979095459,
-0.7821660041809082,
0.672092020... | [
-2972280
] | [
76.32352447509766,
-43.0692024230957,
35.798274993896484,
-72.46245574951172,
-23.25865936279297,
31.56290054321289,
-16.313356399536133,
-52.664794921875,
1.3131450414657593,
-3.519559621810913,
-0.04262077808380127,
-25.06277847290039,
-59.06328582763672,
58.01984786987305,
-11.3419027... |
[H:30][c:12]1[c:16]([c:15]([c:14]([c:13]([n:5]1)[C:21]([H:38])([H:39])[H:40])[O:6][H:27])[C:8](=[O:1])[H:29])[C:22]([H:41])([H:42])[O:7][H:28].[H:50][C@:26]([C:11](=[O:4])[N:18]([H:33])[C:23]([H:43])([H:44])[H:45])([C:25]([H:48])([H:49])[C:24]([H:46])([H:47])[C:10](=[O:3])[N:17]([H:31])[H:32])[N:19]([H:34])[C:9](=[O:2]... | [
-1.6236380338668823,
0.14697499573230743,
0.5867409706115723,
1.9704300165176392,
1.9894299507141113,
-2.1821649074554443,
1.8596210479736328,
-0.5801209807395935,
3.953624963760376,
5.526144027709961,
-1.0213700532913208,
-0.9264820218086243,
-5.5484700202941895,
-0.10348699986934662,
-... | [
-812368.75
] | [
-11.125903129577637,
2.2189414501190186,
-1.4895857572555542,
-5.121363162994385,
2.3107383251190186,
-7.490931034088135,
23.402311325073242,
0.03330971300601959,
9.460769653320312,
-8.450148582458496,
4.267657279968262,
2.9164178371429443,
24.596057891845703,
3.8583390712738037,
10.6353... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
-1.3300080299377441,
2.8029370307922363,
-7.265944957733154,
5.295642852783203,
-3.8193440437316895,
0.13367600739002228,
3.6726369857788086,
-5.564857006072998,
-0.5833349823951721,
-0.7558140158653259,
2.905363082885742,
5.710655212402344,
-1.3631409406661987,
2.0119190216064453,
-0.72... | [
-2972334.75
] | [
3.8221797943115234,
20.45429229736328,
54.41371154785156,
-35.92210006713867,
22.779050827026367,
-11.934176445007324,
-13.103107452392578,
49.8410758972168,
30.690275192260742,
-6.164534568786621,
0.9980877637863159,
-7.3972272872924805,
-12.6895170211792,
1.772473931312561,
-27.6074542... |
[H:29][c:11]1[c:13]([c:15]([c:16]([c:14]([c:12]1[H:30])[O:6][H:28])[N:17]([H:32])[H:33])[C:8](=[O:2])[C:23]([H:44])([H:45])[C@@:24]([H:46])([C:9](=[O:3])[O:5][H:27])[N:19]([H:35])[H:36])[H:31].[H:50][C@@:26]([C:10](=[O:4])[N:18]([H:34])[C:22]([H:41])([H:42])[H:43])([C:25]([H:47])([H:48])[H:49])[N:20]([H:37])[C:7](=[O:1... | [
2.279423952102661,
-1.0223840475082397,
3.2168691158294678,
-5.250583171844482,
0.3853380084037781,
-1.2062389850616455,
-1.9128960371017456,
-3.259805917739868,
-0.831305980682373,
5.235881805419922,
0.0662970021367073,
0.3047749996185303,
-0.439518004655838,
-1.762503981590271,
0.01509... | [
-812383
] | [
-2.614149570465088,
3.472092390060425,
0.6198843717575073,
0.0013399777235463262,
9.607902526855469,
9.416478157043457,
20.685855865478516,
30.594202041625977,
10.779417991638184,
-2.2835888862609863,
-16.72196388244629,
-5.414916515350342,
-17.56214714050293,
2.756174087524414,
-10.9781... |
[H:29][c:11]1[c:13]([c:15]([c:16]([c:14]([c:12]1[H:30])[O:6][H:28])[N:17]([H:32])[H:33])[C:8](=[O:2])[C:23]([H:44])([H:45])[C@@:24]([H:46])([C:9](=[O:3])[O:5][H:27])[N:19]([H:35])[H:36])[H:31].[H:50][C@@:26]([C:10](=[O:4])[N:18]([H:34])[C:22]([H:41])([H:42])[H:43])([C:25]([H:47])([H:48])[H:49])[N:20]([H:37])[C:7](=[O:1... | [
0.5216130018234253,
3.095180034637451,
-1.7168680429458618,
0.4702709913253784,
-5.274325847625732,
-1.0933239459991455,
-3.100409984588623,
-1.8783999681472778,
-1.3907339572906494,
-0.5768579840660095,
4.618402004241943,
2.1214120388031006,
-1.6135220527648926,
-0.247530996799469,
-0.8... | [
-812382.75
] | [
3.390064239501953,
-3.4088618755340576,
0.9814874529838562,
12.78382682800293,
2.926509141921997,
-3.6303603649139404,
28.560636520385742,
22.237764358520508,
11.178325653076172,
-16.774478912353516,
-1.1824034452438354,
-6.269679069519043,
0.8917385935783386,
-20.887699127197266,
2.2765... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
6.627124786376953,
4.44970178604126,
-1.0807219743728638,
-1.200031042098999,
-6.024816989898682,
0.8002369999885559,
0.9850069880485535,
-5.740692138671875,
1.964892029762268,
-6.142809867858887,
0.7639279961585999,
-1.1355290412902832,
0.2002819925546646,
1.8649539947509766,
-1.7535599... | [
-2972353.25
] | [
-8.47385025024414,
-7.9719133377075195,
14.69395923614502,
21.5213623046875,
49.132041931152344,
8.950329780578613,
-17.338483810424805,
47.66922378540039,
-30.53598403930664,
19.544158935546875,
-7.758591175079346,
-8.884685516357422,
-12.588801383972168,
-6.353353977203369,
-15.3900661... |
[H:31][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[C:25]([H:48])([H:49])[C@@:26]([H:50])([C:10](=[O:4])[N:19]([H:36])[C:22]([H:41])([H:42])[H:43])[N:20]([H:37])[C:7](=[O:1])[C:21]([H:38])([H:39])[H:40])[H:32])[H:30])[O:6][H:28])[H:29].[H:46][C:24]([H:47])([C:9](=[O:3])[N:18]([H:35])[N:17]([H:33])[H:34])[C:23]([H:44])([H:... | [
0.6330080032348633,
-2.0433878898620605,
-7.180973052978516,
-0.2176399976015091,
-0.45348799228668213,
5.409499168395996,
0.6978489756584167,
3.1162710189819336,
4.264476776123047,
-1.2829749584197998,
1.6118940114974976,
-4.655416011810303,
1.7420309782028198,
-0.9829149842262268,
6.39... | [
-812373.75
] | [
1.9174418449401855,
2.0990750789642334,
-3.7043354511260986,
22.08078384399414,
-10.1370267868042,
8.996223449707031,
7.652329444885254,
-3.952320098876953,
5.024564266204834,
9.335261344909668,
-8.282413482666016,
-4.471855640411377,
-8.46998405456543,
9.938764572143555,
0.0998734086751... |
[H:32][c:10]1[c:11]([c:13]([c:15]([c:14]([c:12]1[H:34])[H:36])[C:9](=[C:8]([H:30])[H:31])[C@@:25]([H:56])([N:17]([H:38])[H:39])[P:27](=[O:3])([O:4][H:28])[O:5][H:29])[H:35])[H:33].[H:57][C@@:26]([C:7](=[O:2])[N:16]([H:37])[C:20]([H:44])([H:45])[H:46])([C:24]([H:54])([H:55])[C:23]([H:53])([C:21]([H:47])([H:48])[H:49])[C... | [
-2.861527919769287,
-2.4828269481658936,
-6.090810775756836,
-3.857578992843628,
0.48266100883483887,
-2.8119540214538574,
6.752714157104492,
1.3225680589675903,
4.375561237335205,
5.999837875366211,
1.3690999746322632,
6.716536998748779,
5.2767109870910645,
-0.4933669865131378,
5.089181... | [
-995111
] | [
3.4257776737213135,
8.850935935974121,
-1.5890072584152222,
7.949887752532959,
-6.089967727661133,
1.86415696144104,
-1.7699339389801025,
15.82115650177002,
-12.478808403015137,
-24.092077255249023,
-2.6999330520629883,
13.274898529052734,
-29.605867385864258,
5.32070779800415,
22.827621... |
[H:30][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[N:18]([H:34])[C:8](=[O:2])[C:23]([H:43])([H:44])[O:6][C:21]([H:37])([H:38])[H:39])[H:31])[H:29])[O:5][H:27])[H:28].[H:50][C@@:26]([C:10](=[O:4])[N:19]([H:35])[C:24]([H:45])([H:46])[H:47])([C:25]([H:48])([H:49])[C:9](=[O:3])[N:17]([H:32])[H:33])[N:20]([H:36])[C:7](=[O:1])... | [
3.4443840980529785,
-5.204607009887695,
-1.0003260374069214,
-4.421607971191406,
4.286169052124023,
-1.0203670263290405,
1.4795960187911987,
-0.7356899976730347,
3.1427340507507324,
3.524660110473633,
-0.5604349970817566,
0.5586050152778625,
0.003570999950170517,
1.8220880031585693,
3.34... | [
-812384.625
] | [
-2.87977933883667,
-6.116845607757568,
-2.125562906265259,
2.5468387603759766,
-13.44543743133545,
-9.477967262268066,
-7.775683403015137,
3.673079490661621,
-17.057065963745117,
-14.081402778625488,
-6.608962535858154,
0.7937328815460205,
0.33349674940109253,
0.17040367424488068,
-3.240... |
[H:28][c:10]1[c:11]([c:15]([c:12]([c:13]([c:14]1[N:16]([H:31])[H:32])[C:7](=[O:1])[O:6][H:27])[H:30])[N+:19](=[O:4])[O-:5])[H:29].[H:50][C@@:26]([C:9](=[O:3])[N:17]([H:33])[C:21]([H:38])([H:39])[H:40])([C@@:25]([H:49])([C:23]([H:44])([H:45])[H:46])[C:24]([H:47])([H:48])[C:22]([H:41])([H:42])[H:43])[N:18]([H:34])[C:8](=... | [
-0.957377016544342,
6.610612869262695,
-1.9711509943008423,
-2.411808967590332,
-3.983484983444214,
-0.2978779971599579,
2.02095890045166,
-4.4171061515808105,
0.45813098549842834,
2.1644370555877686,
1.7879829406738281,
2.0842690467834473,
0.4202280044555664,
2.8776490688323975,
2.79884... | [
-812336.625
] | [
-7.333049774169922,
4.184476852416992,
20.115697860717773,
0.9308825731277466,
-1.8227397203445435,
9.041802406311035,
-4.629810333251953,
5.8992390632629395,
0.5865070819854736,
-17.03676986694336,
19.97718620300293,
-4.653529167175293,
19.315637588500977,
-3.6916685104370117,
-21.28802... |
[H:28][c:10]1[c:11]([c:15]([c:12]([c:13]([c:14]1[N:16]([H:31])[H:32])[C:7](=[O:1])[O:6][H:27])[H:30])[N+:19](=[O:4])[O-:5])[H:29].[H:50][C@@:26]([C:9](=[O:3])[N:17]([H:33])[C:21]([H:38])([H:39])[H:40])([C@@:25]([H:49])([C:23]([H:44])([H:45])[H:46])[C:24]([H:47])([H:48])[C:22]([H:41])([H:42])[H:43])[N:18]([H:34])[C:8](=... | [
1.0925559997558594,
-3.470736026763916,
6.233980178833008,
2.2284820079803467,
-1.7938300371170044,
-4.085648059844971,
-2.001612901687622,
1.7670730352401733,
-4.023755073547363,
-1.4588090181350708,
1.6724250316619873,
2.145308017730713,
0.2226479947566986,
2.067126989364624,
3.4721219... | [
-812328.0625
] | [
9.32557201385498,
16.392641067504883,
4.049258708953857,
6.302509784698486,
-10.989248275756836,
-0.9158522486686707,
9.867521286010742,
-2.7121222019195557,
6.194236755371094,
14.895060539245605,
-8.235442161560059,
19.307491302490234,
-19.542339324951172,
-18.664703369140625,
-9.796127... |
[H:19][c:7]1[c:5]([c:9]([c:6]([c:8]([c:10]1[B:4]2[O:1][C:13]([C:15]([N:11]([C:16]([C:14]([O:2]2)([H:27])[H:28])([H:31])[H:32])[H:21])([H:29])[H:30])([H:25])[H:26])[H:20])[H:18])[S:3][C:12]([H:22])([H:23])[H:24])[H:17] | [
1.9076999425888062,
0.07069800049066544,
-1.1406190395355225,
-0.33433300256729126,
-0.3759779930114746,
-1.954949975013733,
-0.9790899753570557,
-1.5666849613189697,
4.8320112228393555,
0.6241559982299805,
-0.38479700684547424,
-0.909621000289917,
0.5077329874038696,
-0.24921999871730804,... | [
-663333
] | [
-15.381821632385254,
-9.621058464050293,
24.56641387939453,
28.684410095214844,
-16.844924926757812,
12.036632537841797,
6.051928997039795,
-0.7742000222206116,
5.541621685028076,
0.33321332931518555,
36.94587326049805,
-20.284164428710938,
18.779111862182617,
-1.712048053741455,
-4.8128... |
[H:19][c:7]1[c:5]([c:9]([c:6]([c:8]([c:10]1[B:4]2[O:1][C:13]([C:15]([N:11]([C:16]([C:14]([O:2]2)([H:27])[H:28])([H:31])[H:32])[H:21])([H:29])[H:30])([H:25])[H:26])[H:20])[H:18])[S:3][C:12]([H:22])([H:23])[H:24])[H:17] | [
-0.6216580271720886,
1.9566810131072998,
1.0686670541763306,
1.6486469507217407,
1.522402048110962,
1.6390190124511719,
0.3751859962940216,
-1.5544019937515259,
-4.5553507804870605,
0.5912700295448303,
1.4351019859313965,
0.6854329705238342,
0.7515140175819397,
0.7210109829902649,
-3.003... | [
-663286.625
] | [
0.039605237543582916,
-13.96768856048584,
-38.78908157348633,
-52.45293426513672,
-18.611703872680664,
-43.07535171508789,
8.686841011047363,
-20.160655975341797,
-5.850032329559326,
41.401649475097656,
-26.12255096435547,
-2.5080196857452393,
-0.8098837733268738,
-66.61994934082031,
-85... |
[H:34][c:17]1[c:21]([c:16]([c:18]([c:19]([c:20]1[C:25]([H:37])([F:2])[F:3])[C:14]2=[C:8]([C:11]3=[C:9]([N:4]=[N:5][C:10]3=[C:13]([N:22]2[H:35])[H:31])[C:12]4=[C:15]([N:23]([N:6]=[C:7]4[H:29])[C:26]([H:38])([H:39])[H:40])[H:32])[H:30])[F:1])[H:33])[C:28]([H:44])([H:45])[N:24]([H:36])[C:27]([H:41])([H:42])[H:43] | [
2.561753988265991,
-0.4260979890823364,
2.7332639694213867,
-2.6358370780944824,
1.5249249935150146,
2.697232961654663,
-2.1212708950042725,
2.484394073486328,
0.765421986579895,
-0.8593890070915222,
-4.0744428634643555,
-1.886381983757019,
-1.241763949394226,
-4.386005878448486,
-0.6753... | [
-854813.8125
] | [
13.68724536895752,
-32.02424240112305,
3.8741366863250732,
-46.70220947265625,
12.903870582580566,
26.88422393798828,
-5.395681381225586,
-25.288349151611328,
11.25172233581543,
-15.266246795654297,
41.03152847290039,
52.26655578613281,
9.153635025024414,
-11.566170692443848,
43.63002395... |
[H:34][c:17]1[c:21]([c:16]([c:18]([c:19]([c:20]1[C:25]([H:37])([F:2])[F:3])[C:14]2=[C:8]([C:11]3=[C:9]([N:4]=[N:5][C:10]3=[C:13]([N:22]2[H:35])[H:31])[C:12]4=[C:15]([N:23]([N:6]=[C:7]4[H:29])[C:26]([H:38])([H:39])[H:40])[H:32])[H:30])[F:1])[H:33])[C:28]([H:44])([H:45])[N:24]([H:36])[C:27]([H:41])([H:42])[H:43] | [
-1.9198999404907227,
0.8116130232810974,
0.880731999874115,
2.7985260486602783,
-0.5879259705543518,
4.253688812255859,
1.2473150491714478,
-2.1565051078796387,
4.188971996307373,
0.5229229927062988,
-3.0632100105285645,
-3.19514799118042,
0.23870399594306946,
-3.8804829120635986,
-2.196... | [
-854842.3125
] | [
2.8245177268981934,
-3.683824300765991,
-1.1199902296066284,
5.220924377441406,
-0.7172260880470276,
9.666679382324219,
4.80143928527832,
-8.424583435058594,
6.621915340423584,
-5.522050857543945,
11.88918399810791,
60.62105178833008,
12.13484001159668,
3.3439013957977295,
-4.01816272735... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
-0.5749509930610657,
-7.875946044921875,
3.008012056350708,
2.473599910736084,
4.9563422203063965,
-3.6055240631103516,
4.196353912353516,
3.3537800312042236,
-3.429732084274292,
-2.903053045272827,
4.424839973449707,
-1.0165729522705078,
-0.7209569811820984,
-0.8199660181999207,
2.07009... | [
-2972298.5
] | [
-30.891260147094727,
10.749687194824219,
-29.156051635742188,
-55.66197967529297,
42.76732635498047,
-9.67872428894043,
-29.032087326049805,
-9.061837196350098,
27.240310668945312,
23.991050720214844,
-1.0511722564697266,
9.614401817321777,
-19.45672035217285,
-11.793232917785645,
58.794... |
[H:34][c:17]1[c:21]([c:16]([c:18]([c:19]([c:20]1[C:25]([H:37])([F:2])[F:3])[C:14]2=[C:8]([C:11]3=[C:9]([N:4]=[N:5][C:10]3=[C:13]([N:22]2[H:35])[H:31])[C:12]4=[C:15]([N:23]([N:6]=[C:7]4[H:29])[C:26]([H:38])([H:39])[H:40])[H:32])[H:30])[F:1])[H:33])[C:28]([H:44])([H:45])[N:24]([H:36])[C:27]([H:41])([H:42])[H:43] | [
3.272320032119751,
-0.8205519914627075,
-1.0720659494400024,
-0.9742289781570435,
-1.7205820083618164,
1.6164430379867554,
-1.6481529474258423,
0.3313390016555786,
1.1420199871063232,
2.1162478923797607,
1.9243990182876587,
5.008271217346191,
2.600022077560425,
0.7512320280075073,
4.9588... | [
-854843.5
] | [
-13.090017318725586,
6.014448642730713,
-0.38365817070007324,
1.7760670185089111,
-0.3191174864768982,
11.090742111206055,
5.495282173156738,
-1.932686686515808,
2.1240248680114746,
-10.584131240844727,
10.713637351989746,
-33.42245101928711,
19.923168182373047,
-47.89804458618164,
2.248... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
-4.534560203552246,
5.895953178405762,
-3.9574880599975586,
4.73155403137207,
0.14064200222492218,
4.139502048492432,
4.6871018409729,
-2.2574479579925537,
3.6238460540771484,
4.17425012588501,
-2.318010091781616,
-0.961434006690979,
-0.7785069942474365,
0.22766000032424927,
-2.020137071... | [
-2972351
] | [
16.262941360473633,
-25.138492584228516,
55.120445251464844,
-47.389259338378906,
-29.28775405883789,
-36.59135437011719,
-39.49223327636719,
9.09399127960205,
-0.022937336936593056,
-0.2780193090438843,
-13.500100135803223,
-13.522478103637695,
-15.258484840393066,
-2.8386290073394775,
... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[S:9]=[C:13]([C:14](=[N:6]4)[C:10](=[O:1])[O:7][H:33])[H:35])... | [
-7.654022216796875,
-0.843733012676239,
0.7503769993782043,
2.6137781143188477,
3.729429006576538,
-5.261201858520508,
1.880849003791809,
5.516079902648926,
-3.690200090408325,
3.6830990314483643,
-5.668302059173584,
0.6444200277328491,
-1.0312000513076782,
-1.919814944267273,
1.51548099... | [
-2972289.5
] | [
5.878566741943359,
-0.2621957063674927,
12.777570724487305,
-25.591293334960938,
-9.277132034301758,
43.360572814941406,
-3.6220264434814453,
-51.21425247192383,
2.876889705657959,
10.075550079345703,
0.6199069023132324,
10.522465705871582,
-24.738113403320312,
8.329082489013672,
-6.9097... |
[H:19][c:7]1[c:5]([c:9]([c:6]([c:8]([c:10]1[B:4]2[O:1][C:13]([C:15]([N:11]([C:16]([C:14]([O:2]2)([H:27])[H:28])([H:31])[H:32])[H:21])([H:29])[H:30])([H:25])[H:26])[H:20])[H:18])[S:3][C:12]([H:22])([H:23])[H:24])[H:17] | [
1.775823950767517,
-0.9482929706573486,
-0.015286999754607677,
0.09948500245809555,
-0.7608529925346375,
-1.7760779857635498,
-3.816312074661255,
2.4641809463500977,
2.6599180698394775,
0.446709007024765,
-0.6907100081443787,
-0.4372299909591675,
-2.710926055908203,
-0.012240000069141388,
... | [
-663302.125
] | [
-38.306854248046875,
29.252809524536133,
-3.37188458442688,
-0.3053109645843506,
19.629690170288086,
19.691701889038086,
-14.895096778869629,
-12.43343448638916,
-29.53736114501953,
54.528099060058594,
9.061180114746094,
-23.71055030822754,
-23.8739070892334,
-30.746185302734375,
0.96143... |
[H:19][c:7]1[c:5]([c:9]([c:6]([c:8]([c:10]1[B:4]2[O:1][C:13]([C:15]([N:11]([C:16]([C:14]([O:2]2)([H:27])[H:28])([H:31])[H:32])[H:21])([H:29])[H:30])([H:25])[H:26])[H:20])[H:18])[S:3][C:12]([H:22])([H:23])[H:24])[H:17] | [
-0.8889840245246887,
-1.8095029592514038,
0.4130370020866394,
-1.2381819486618042,
-0.44603800773620605,
-1.6625829935073853,
3.8648810386657715,
2.971726894378662,
1.6359319686889648,
-0.5057550072669983,
-0.7652310132980347,
-0.4645940065383911,
2.128365993499756,
0.8521019816398621,
1... | [
-663322.5625
] | [
21.831676483154297,
49.474552154541016,
-27.121049880981445,
58.97346115112305,
-51.815982818603516,
27.108139038085938,
-25.412059783935547,
21.15424919128418,
8.076201438903809,
-33.282196044921875,
2.2047555446624756,
-2.3324756622314453,
16.403379440307617,
-8.215763092041016,
3.3619... |
[H:19][c:7]1[c:5]([c:9]([c:6]([c:8]([c:10]1[B:4]2[O:1][C:13]([C:15]([N:11]([C:16]([C:14]([O:2]2)([H:27])[H:28])([H:31])[H:32])[H:21])([H:29])[H:30])([H:25])[H:26])[H:20])[H:18])[S:3][C:12]([H:22])([H:23])[H:24])[H:17] | [
1.2993340492248535,
0.2470110058784485,
1.863347053527832,
-1.1020779609680176,
0.7112200260162354,
1.232422947883606,
-0.013612999580800533,
-3.340056896209717,
-3.851386070251465,
0.12378600239753723,
-0.01014699973165989,
1.0444040298461914,
-0.7666410207748413,
-2.878720998764038,
-1... | [
-663291.6875
] | [
-33.850425720214844,
-25.34090232849121,
-51.59174346923828,
2.8045296669006348,
-50.73811721801758,
-18.861896514892578,
59.00129699707031,
-35.97987365722656,
12.732620239257812,
18.09977149963379,
44.5013427734375,
78.557373046875,
-31.877613067626953,
-0.5286152958869934,
-54.5750923... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
-0.42822200059890747,
-3.845104932785034,
-6.2548699378967285,
-3.3691630363464355,
0.256754994392395,
5.547643184661865,
-4.984708786010742,
-0.8339899778366089,
4.05389404296875,
3.8475799560546875,
-0.4082280099391937,
4.351190090179443,
2.3524250984191895,
-0.4300380051136017,
-1.281... | [
-2972356.25
] | [
23.923738479614258,
-6.126859664916992,
6.291452884674072,
0.6239482164382935,
7.4650492668151855,
-58.56184768676758,
22.17226791381836,
3.6901185512542725,
-27.552810668945312,
-6.907234191894531,
2.668667793273926,
-14.424673080444336,
-0.4063737690448761,
-0.2044794261455536,
11.4414... |
[H:19][c:7]1[c:5]([c:9]([c:6]([c:8]([c:10]1[B:4]2[O:1][C:13]([C:15]([N:11]([C:16]([C:14]([O:2]2)([H:27])[H:28])([H:31])[H:32])[H:21])([H:29])[H:30])([H:25])[H:26])[H:20])[H:18])[S:3][C:12]([H:22])([H:23])[H:24])[H:17] | [
-1.2159370183944702,
1.5535160303115845,
0.34700900316238403,
-1.0503339767456055,
0.2584879994392395,
-1.8328649997711182,
3.6435799598693848,
-3.2426209449768066,
1.6483529806137085,
-0.5778089761734009,
0.5726959705352783,
-0.5092160105705261,
2.281670093536377,
-1.8540500402450562,
-... | [
-663314.75
] | [
44.2693977355957,
-64.16685485839844,
-24.354143142700195,
20.93014144897461,
2.000342607498169,
48.94117736816406,
-6.411258697509766,
-27.002328872680664,
-5.851327419281006,
-38.653099060058594,
15.280778884887695,
18.2288875579834,
-6.54475736618042,
3.9553215503692627,
-11.826520919... |
[H:19][c:7]1[c:5]([c:9]([c:6]([c:8]([c:10]1[B:4]2[O:1][C:13]([C:15]([N:11]([C:16]([C:14]([O:2]2)([H:27])[H:28])([H:31])[H:32])[H:21])([H:29])[H:30])([H:25])[H:26])[H:20])[H:18])[S:3][C:12]([H:22])([H:23])[H:24])[H:17] | [
-1.6955749988555908,
-0.3953849971294403,
-0.17832699418067932,
-0.5329729914665222,
1.0979559421539307,
-1.8376179933547974,
4.236559867858887,
-0.040995001792907715,
3.100783109664917,
-0.5627319812774658,
0.322501003742218,
-0.6641860008239746,
2.0519158840179443,
-0.9771580100059509,
... | [
-663327.25
] | [
28.866849899291992,
16.50967025756836,
-15.425618171691895,
17.166303634643555,
-13.460346221923828,
52.183868408203125,
25.76120376586914,
13.090319633483887,
-19.188949584960938,
-13.725137710571289,
14.194185256958008,
-9.24202823638916,
2.271402359008789,
-27.7059268951416,
14.811169... |
[H:19][c:7]1[c:5]([c:9]([c:6]([c:8]([c:10]1[B:4]2[O:1][C:13]([C:15]([N:11]([C:16]([C:14]([O:2]2)([H:27])[H:28])([H:31])[H:32])[H:21])([H:29])[H:30])([H:25])[H:26])[H:20])[H:18])[S:3][C:12]([H:22])([H:23])[H:24])[H:17] | [
-0.7420309782028198,
2.1436870098114014,
-0.20262999832630157,
1.5062129497528076,
1.147439956665039,
-0.2925350069999695,
-2.1436901092529297,
-4.4798078536987305,
-0.9342910051345825,
0.13062700629234314,
1.0403599739074707,
-0.3309360146522522,
-2.397020101547241,
-1.814291000366211,
... | [
-663318.875
] | [
7.959916114807129,
-38.77781295776367,
15.899316787719727,
3.5789382457733154,
16.38605499267578,
5.831572532653809,
-33.60418701171875,
-25.819063186645508,
1.2432835102081299,
-21.8411922454834,
24.657833099365234,
14.693483352661133,
5.979943752288818,
26.221343994140625,
7.7845358848... |
[H:19][c:7]1[c:5]([c:9]([c:6]([c:8]([c:10]1[B:4]2[O:1][C:13]([C:15]([N:11]([C:16]([C:14]([O:2]2)([H:27])[H:28])([H:31])[H:32])[H:21])([H:29])[H:30])([H:25])[H:26])[H:20])[H:18])[S:3][C:12]([H:22])([H:23])[H:24])[H:17] | [
2.016890048980713,
0.13557900488376617,
-0.13811999559402466,
0.5294389724731445,
-1.244933009147644,
-1.6886800527572632,
-3.9069600105285645,
0.9659770131111145,
3.070996046066284,
0.8005020022392273,
-0.459538996219635,
-0.5308939814567566,
-2.7910048961639404,
0.12680499255657196,
0.... | [
-663326.9375
] | [
-25.387781143188477,
-48.20490264892578,
-10.277764320373535,
-3.961932420730591,
46.06776809692383,
58.83660125732422,
-6.7915802001953125,
38.76918029785156,
-3.5726675987243652,
-34.26874923706055,
-2.680248498916626,
4.153223037719727,
0.31646716594696045,
3.2559468746185303,
5.16838... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
7.189917087554932,
-2.417659044265747,
3.5537149906158447,
-6.74457311630249,
0.1729380041360855,
0.9534339904785156,
-5.260365009307861,
1.1319589614868164,
2.669512987136841,
-1.7723900079727173,
1.6576470136642456,
-5.371074199676514,
2.147631883621216,
0.7753980159759521,
-0.26517298... | [
-2972352.5
] | [
-32.3053092956543,
-2.164767265319824,
-12.287256240844727,
36.165740966796875,
-13.279447555541992,
-0.6267834901809692,
21.98872184753418,
-36.59659957885742,
-9.351996421813965,
-0.7360450625419617,
-4.307929992675781,
1.9407538175582886,
6.330888748168945,
-18.49469757080078,
-1.1759... |
[H:36][c:17]1[c:19]([c:26]([c:20]([c:25]([c:18]1[H:37])[Br:4])[H:39])[C:11]2=[N:5][N:29]([C:15](=[C:16]2[C:31]([H:46])([H:47])[c:27]3[c:21]([c:23]([c:28]([c:24]([c:22]3[H:41])[H:43])[S:32](=[O:2])(=[O:3])[N:30]([H:44])[H:45])[H:42])[H:40])[O:8][H:34])[C:12]4=[N:6][C:14](=[C:13]([S:9]4)[H:35])[C:10](=[O:1])[O:7][H:33])[... | [
-1.7334710359573364,
3.6319010257720947,
7.597591876983643,
2.975109100341797,
-2.697114944458008,
-5.641870975494385,
4.771766185760498,
-2.9730141162872314,
-4.057188987731934,
0.25659799575805664,
0.6167010068893433,
-5.020504951477051,
-1.1558610200881958,
1.5814809799194336,
1.17139... | [
-2972296.25
] | [
32.06204605102539,
-88.26019287109375,
-18.408231735229492,
-9.657376289367676,
11.207240104675293,
109.4777603149414,
8.293781280517578,
-6.806253433227539,
39.23410415649414,
-0.20048320293426514,
-3.5963735580444336,
7.781136989593506,
3.7878289222717285,
37.351646423339844,
-6.550624... |
[H:19][c:7]1[c:5]([c:9]([c:6]([c:8]([c:10]1[B:4]2[O:1][C:13]([C:15]([N:11]([C:16]([C:14]([O:2]2)([H:27])[H:28])([H:31])[H:32])[H:21])([H:29])[H:30])([H:25])[H:26])[H:20])[H:18])[S:3][C:12]([H:22])([H:23])[H:24])[H:17] | [
-1.6168739795684814,
0.2244970053434372,
1.0851010084152222,
-0.41692501306533813,
1.743607997894287,
-0.4335770010948181,
3.7696080207824707,
-3.6932990550994873,
-0.6522169709205627,
-0.4832119941711426,
0.5358409881591797,
0.3487339913845062,
2.4022200107574463,
-1.2333170175552368,
-... | [
-663301.875
] | [
29.453535079956055,
-9.638558387756348,
-5.075618743896484,
-6.6941399574279785,
-38.23478317260742,
22.784460067749023,
1.507210612297058,
10.119800567626953,
-22.19966697692871,
-2.3529748916625977,
11.545878410339355,
-31.117422103881836,
55.97304916381836,
-58.759212493896484,
-32.63... |
[H:34][c:17]1[c:21]([c:16]([c:18]([c:19]([c:20]1[C:25]([H:37])([F:2])[F:3])[C:14]2=[C:8]([C:11]3=[C:9]([N:4]=[N:5][C:10]3=[C:13]([N:22]2[H:35])[H:31])[C:12]4=[C:15]([N:23]([N:6]=[C:7]4[H:29])[C:26]([H:38])([H:39])[H:40])[H:32])[H:30])[F:1])[H:33])[C:28]([H:44])([H:45])[N:24]([H:36])[C:27]([H:41])([H:42])[H:43] | [
2.1373910903930664,
-1.410491943359375,
3.0168800354003906,
-0.5938649773597717,
0.3120580017566681,
-1.8556100130081177,
-2.118602991104126,
-0.7233269810676575,
-0.9440180063247681,
0.9317659735679626,
5.04791784286499,
2.948262929916382,
0.5215200185775757,
4.249364852905273,
3.986716... | [
-854798.4375
] | [
1.4370408058166504,
23.842496871948242,
19.633161544799805,
32.657718658447266,
25.450515747070312,
-26.32515525817871,
-21.72640609741211,
-39.647064208984375,
12.177846908569336,
-7.650632858276367,
-14.161755561828613,
37.11566925048828,
27.06825065612793,
-16.155046463012695,
-81.082... |
[H:34][c:17]1[c:21]([c:16]([c:18]([c:19]([c:20]1[C:25]([H:37])([F:2])[F:3])[C:14]2=[C:8]([C:11]3=[C:9]([N:4]=[N:5][C:10]3=[C:13]([N:22]2[H:35])[H:31])[C:12]4=[C:15]([N:23]([N:6]=[C:7]4[H:29])[C:26]([H:38])([H:39])[H:40])[H:32])[H:30])[F:1])[H:33])[C:28]([H:44])([H:45])[N:24]([H:36])[C:27]([H:41])([H:42])[H:43] | [
-1.7635389566421509,
3.489703893661499,
0.0692330002784729,
-1.3325539827346802,
-2.3870859146118164,
0.8696820139884949,
0.5672119855880737,
-1.6283279657363892,
-0.03764599934220314,
3.805682897567749,
2.4426000118255615,
3.8158180713653564,
2.734560966491699,
2.997459888458252,
4.2713... | [
-854791.625
] | [
30.756929397583008,
62.19972610473633,
23.670740127563477,
-15.293267250061035,
-37.64006423950195,
-26.58128547668457,
18.484193801879883,
-24.68359375,
-11.809871673583984,
-15.219132423400879,
-21.678070068359375,
-30.7782039642334,
-17.148527145385742,
-2.7058563232421875,
-21.347997... |
[H:19][c:7]1[c:5]([c:9]([c:6]([c:8]([c:10]1[B:4]2[O:1][C:13]([C:15]([N:11]([C:16]([C:14]([O:2]2)([H:27])[H:28])([H:31])[H:32])[H:21])([H:29])[H:30])([H:25])[H:26])[H:20])[H:18])[S:3][C:12]([H:22])([H:23])[H:24])[H:17] | [
0.892192006111145,
0.02239299938082695,
-1.8227299451828003,
2.1221060752868652,
0.3307479918003082,
0.3150070011615753,
-4.219653129577637,
1.8950920104980469,
2.411983013153076,
0.9230700135231018,
0.3299199938774109,
-0.4253610074520111,
-1.9763540029525757,
2.3585519790649414,
0.9694... | [
-663306.125
] | [
-4.392794609069824,
27.575708389282227,
43.37358093261719,
-12.521830558776855,
8.915753364562988,
-35.464786529541016,
28.76778793334961,
38.551849365234375,
18.653474807739258,
23.596357345581055,
1.5703377723693848,
-2.5810189247131348,
-22.378990173339844,
3.9608805179595947,
30.0086... |
[H:34][c:17]1[c:21]([c:16]([c:18]([c:19]([c:20]1[C:25]([H:37])([F:2])[F:3])[C:14]2=[C:8]([C:11]3=[C:9]([N:4]=[N:5][C:10]3=[C:13]([N:22]2[H:35])[H:31])[C:12]4=[C:15]([N:23]([N:6]=[C:7]4[H:29])[C:26]([H:38])([H:39])[H:40])[H:32])[H:30])[F:1])[H:33])[C:28]([H:44])([H:45])[N:24]([H:36])[C:27]([H:41])([H:42])[H:43] | [
0.7722160220146179,
-0.45213401317596436,
2.6502199172973633,
3.3021559715270996,
2.2387149333953857,
-2.117345094680786,
3.5946459770202637,
0.09811700135469437,
-1.880584955215454,
-2.6522719860076904,
-1.560850977897644,
-3.1265389919281006,
-1.4868199825286865,
-2.0964930057525635,
-... | [
-854814.5
] | [
-1.7441174983978271,
0.3155955970287323,
-1.91477370262146,
-10.962423324584961,
-7.453772068023682,
13.267072677612305,
-3.4162981510162354,
-9.107872009277344,
-22.47000503540039,
-14.984444618225098,
10.928264617919922,
16.306499481201172,
14.983181953430176,
6.429152965545654,
7.5408... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.