smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:21][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:22])[H:23])[C:11](=[O:12])[N:10]([H:24])[N:9]([H:25])[C:7](=[O:8])[C:5]2=[N:6][N:2]([C:3](=[C:4]2[Br:26])[H:27])[C:1]([H:28])([H:29])[H:30])[H:19])[H:20] | [
-3.4824440479278564,
-3.6700479984283447,
0.09793499857187271,
-3.1060690879821777,
-2.286128044128418,
0.061239998787641525,
-3.9224328994750977,
-1.2171900272369385,
-0.014275999739766121,
-3.1080329418182373,
-0.10296200215816498,
-0.02346399985253811,
-1.793658971786499,
-0.60776501893... | [
-2138175.75
] | [
-3.6615757942199707,
-12.81027603149414,
0.33411455154418945,
-0.06434857845306396,
12.228636741638184,
-0.47862938046455383,
5.384898662567139,
12.795961380004883,
-0.2940492331981659,
-1.397621750831604,
-0.6661776304244995,
0.05032505840063095,
-24.663043975830078,
-2.23598051071167,
... |
[H+:41].[H:30][c:20]1[c:21]([c:22]([c:23]([c:24]2[c:19]1[O:18][C:17]3=[C:16]([C:25]2=[O:26])/[C:15](=[C:31]/4\[C:36](=[C:35]([C-:34]([N:33]=[C:32]4[H:40])[H:39])[H:38])[H:37])/[N:3]([C:2]3=[O:1])[C:4]([H:13])([H:14])[C:5]5=[C:6]([C:7](=[C:8]([O:9]5)[H:10])[H:11])[H:12])[H:27])[Br:28])[H:29] | [
-2.459446907043457,
-2.673124074935913,
0.4321419894695282,
-1.8492670059204102,
-1.6130280494689941,
0.5777239799499512,
-2.4582579135894775,
-0.3972240090370178,
1.0291379690170288,
-3.9792659282684326,
-0.4515970051288605,
1.3290690183639526,
-4.834585189819336,
-1.2002919912338257,
0... | [
-2379346
] | [
12.273277282714844,
23.187938690185547,
-1.6131850481033325,
-151.37705993652344,
-42.563133239746094,
31.20123863220215,
-220.9794158935547,
-207.44625854492188,
-38.142112731933594,
-6.816101551055908,
15.584692001342773,
-47.85895538330078,
61.06856155395508,
114.21573638916016,
98.54... |
[H:38][c:35]1[c:36]([c:31]([c:32]([n:33][c:34]1[H:39])[H:40])[C@@:15]2([C:16]3=[C:17]([C:2](=[O:1])[N:3]2[C:4]([H:13])([H:14])[C:5]4=[C:6]([C:7](=[C:8]([O:9]4)[H:10])[H:11])[H:12])[O:18][c:19]5[c:20]([c:21]([c:22]([c:23]([c:24]5[C:25]3=[O:26])[H:27])[Br:28])[H:29])[H:30])[H:41])[H:37] | [
-1.9996219873428345,
-2.9073688983917236,
-1.837285041809082,
-1.719107985496521,
-1.9414299726486206,
-1.1681599617004395,
-2.5898759365081787,
-1.069777011871338,
-0.5979880094528198,
-4.026834011077881,
-1.1736199855804443,
-0.7374950051307678,
-4.704928874969482,
-1.1056309938430786,
... | [
-2379860.25
] | [
3.4706943035125732,
-5.223588943481445,
-3.271324396133423,
-1.9762738943099976,
-4.414994239807129,
-2.998016357421875,
0.14127397537231445,
3.422682762145996,
1.7454123497009277,
-2.7834386825561523,
1.8815908432006836,
0.7310147881507874,
3.041046380996704,
-19.648466110229492,
3.0567... |
[H:38][c:35]1[c:36]([c:31]([c:32]([n:33][c:34]1[H:39])[H:40])[C@@:15]2([C:16]3=[C:17]([C:2](=[O:1])[N:3]2[C:4]([H:13])([H:14])[C:5]4=[C:6]([C:7](=[C:8]([O:9]4)[H:10])[H:11])[H:12])[O:18][c:19]5[c:20]([c:21]([c:22]([c:23]([c:24]5[C:25]3=[O:26])[H:27])[Br:28])[H:29])[H:30])[H:41])[H:37] | [
2.0727779865264893,
2.681643009185791,
-2.0319950580596924,
1.7737070322036743,
1.7750020027160645,
-1.2925280332565308,
2.6263339519500732,
0.9257969856262207,
-0.6624619960784912,
4.065382957458496,
0.9928939938545227,
-0.8080430030822754,
4.748539924621582,
0.9770339727401733,
0.51767... | [
-2379861
] | [
-3.4421420097351074,
4.5027899742126465,
-3.1913764476776123,
1.2616033554077148,
4.759851455688477,
-3.719658613204956,
0.12453611195087433,
-2.06467342376709,
2.9765424728393555,
2.2719156742095947,
6.250903606414795,
2.6700456142425537,
5.632482528686523,
-20.957929611206055,
-4.16713... |
[H+:8].[H+:25].[H:24][C-:23]1[C:21]([C:20]([C:19]([C:17]([N:16]1[C:15]2=[N:32][N:12]([N:13]=[N:14]2)[C:11]([H:33])([H:34])[C:4]3=[C:3]([C:2](=[C-:7][C:6](=[C:5]3[H:10])[H:9])[F:1])[H:35])([H:18])[H:31])([H:29])[H:30])([H:27])[H:28])([H:22])[H:26] | [
4.307858943939209,
-0.9241790175437927,
-2.0132389068603516,
4.037295818328857,
-0.17061200737953186,
-1.0549869537353516,
3.1201400756835938,
-0.570921003818512,
-0.1807669997215271,
2.6345601081848145,
0.09377499669790268,
0.8981840014457703,
3.14791202545166,
1.2160249948501587,
0.925... | [
-550937.5625
] | [
44.547245025634766,
-48.612327575683594,
-93.8765640258789,
-99.82195281982422,
-139.43148803710938,
44.01831817626953,
-143.27894592285156,
-215.64111328125,
37.48403549194336,
-102.429931640625,
-136.01577758789062,
12.137810707092285,
-71.81686401367188,
247.79608154296875,
280.594146... |
[H:9][c:6]1[c:5]([c:4]([c:3]([c:2]([c:7]1[H:8])[F:1])[H:35])[C:11]([H:33])([H:34])[N:12]2[N:32]=[C:15]([N:14]=[N:13]2)[N:16]3[C:23]([C:21]([C:20]([C:19]([C:17]3([H:18])[H:31])([H:29])[H:30])([H:27])[H:28])([H:22])[H:26])([H:24])[H:25])[H:10] | [
-3.5647780895233154,
-1.6260919570922852,
1.8690619468688965,
-3.350456953048706,
-0.9586210250854492,
0.7177720069885254,
-2.5679290294647217,
0.1794240027666092,
0.7404170036315918,
-2.3474369049072266,
0.8661900162696838,
-0.4469130039215088,
-2.9084510803222656,
0.3982599973678589,
-... | [
-551327.25
] | [
0.25354987382888794,
1.0170656442642212,
-1.7962117195129395,
1.353563666343689,
2.863007068634033,
-2.518892526626587,
-3.2517549991607666,
-3.613048553466797,
0.9516889452934265,
-3.8645825386047363,
-2.7534217834472656,
-2.559415578842163,
1.1627615690231323,
3.475468397140503,
0.8622... |
[H:9][c:6]1[c:5]([c:4]([c:3]([c:2]([c:7]1[H:8])[F:1])[H:35])[C:11]([H:33])([H:34])[N:12]2[N:32]=[C:15]([N:14]=[N:13]2)[N:16]3[C:23]([C:21]([C:20]([C:19]([C:17]3([H:18])[H:31])([H:29])[H:30])([H:27])[H:28])([H:22])[H:26])([H:24])[H:25])[H:10] | [
-4.601487159729004,
-1.9879000186920166,
-0.7053099870681763,
-3.763953924179077,
-1.0596009492874146,
-0.16105300188064575,
-2.960927963256836,
-0.11910299956798553,
-0.9405580163002014,
-2.313460111618042,
0.7270749807357788,
-0.29383400082588196,
-2.3958499431610107,
0.6843180060386658,... | [
-550939.125
] | [
18.46906089782715,
8.946283340454102,
-28.423992156982422,
-36.02397918701172,
1.5345698595046997,
77.32952880859375,
-189.3530731201172,
-246.3913116455078,
-82.94625091552734,
98.7648696899414,
168.40989685058594,
-51.04631805419922,
9.10916519165039,
71.11546325683594,
289.30413818359... |
[H:9][c:6]1[c:5]([c:4]([c:3]([c:2]([c:7]1[H:8])[F:1])[H:35])[C:11]([H:33])([H:34])[N:12]2[N:32]=[C:15]([N:14]=[N:13]2)[N:16]3[C:23]([C:21]([C:20]([C:19]([C:17]3([H:18])[H:31])([H:29])[H:30])([H:27])[H:28])([H:22])[H:26])([H:24])[H:25])[H:10] | [
-3.831444025039673,
-2.429374933242798,
-0.728630006313324,
-3.4892709255218506,
-1.2614550590515137,
-0.14699900150299072,
-2.742872953414917,
-0.35052698850631714,
-0.8715800046920776,
-2.3954949378967285,
0.8536440134048462,
-0.27732598781585693,
-2.7862789630889893,
1.114151954650879,
... | [
-551332
] | [
0.5632709264755249,
1.6329110860824585,
0.9094393849372864,
0.3263545632362366,
2.5766420364379883,
1.9133636951446533,
-2.644592046737671,
-1.6947766542434692,
1.2016600370407104,
-4.634336948394775,
-1.620007038116455,
0.9341909885406494,
0.03734980523586273,
1.4791077375411987,
-1.366... |
[H+:31].[H:9][c:6]1[c:5]([c:4]([c:3]([c:2]([c:7]1[H:8])[F:1])[H:35])[C:11]([H:33])([H:34])[N:12]2[N:32]=[C:15]([N:14]=[N:13]2)[N:16]3[C-:17]([C:19]([C:20]([C:21]([C:23]3([H:24])[H:25])([H:22])[H:26])([H:27])[H:28])([H:29])[H:30])[H:18])[H:10] | [
-5.908624172210693,
0.582181990146637,
-0.5295469760894775,
-4.532249927520752,
0.5603330135345459,
-0.17354600131511688,
-3.6643829345703125,
-0.3033599853515625,
-0.6803140044212341,
-2.4543709754943848,
-0.449088990688324,
-0.22713999450206757,
-2.069161891937256,
0.35144901275634766,
... | [
-550983.1875
] | [
39.93896484375,
-14.893444061279297,
-16.378372192382812,
-107.92736053466797,
5.410832405090332,
17.38475227355957,
-194.42684936523438,
-85.79781341552734,
-110.05773162841797,
-122.25028991699219,
1.5767067670822144,
-65.24089050292969,
87.36643981933594,
307.2633361816406,
322.529083... |
[H:9][c:6]1[c:5]([c:4]([c:3]([c:2]([c:7]1[H:8])[F:1])[H:35])[C:11]([H:33])([H:34])[N:12]2[N:32]=[C:15]([N:14]=[N:13]2)[N:16]3[C:23]([C:21]([C:20]([C:19]([C:17]3([H:18])[H:31])([H:29])[H:30])([H:27])[H:28])([H:22])[H:26])([H:24])[H:25])[H:10] | [
-5.549524784088135,
-0.25794199109077454,
1.137241005897522,
-4.3950300216674805,
-0.5084879994392395,
0.4862299859523773,
-3.649951934814453,
0.5591530203819275,
0.019208999350667,
-2.467600107192993,
0.30415400862693787,
-0.6584349870681763,
-2.050050973892212,
-1.0086100101470947,
-0.... | [
-551326.9375
] | [
1.5923453569412231,
-0.25496336817741394,
-0.6839293837547302,
2.158341407775879,
-2.134220600128174,
-1.6030924320220947,
-1.848345160484314,
-1.954788088798523,
0.16718415915966034,
-2.8224356174468994,
-2.390082836151123,
0.6013796329498291,
0.9616901874542236,
-0.9591347575187683,
-2... |
[H:9][c:6]1[c:5]([c:4]([c:3]([c:2]([c:7]1[H:8])[F:1])[H:35])[C:11]([H:33])([H:34])[N:12]2[N:32]=[C:15]([N:14]=[N:13]2)[N:16]3[C:23]([C:21]([C:20]([C:19]([C:17]3([H:18])[H:31])([H:29])[H:30])([H:27])[H:28])([H:22])[H:26])([H:24])[H:25])[H:10] | [
-5.48543119430542,
-0.5129719972610474,
-1.3224129676818848,
-4.566321849822998,
-0.07085900008678436,
-0.4402329921722412,
-3.445302963256836,
-0.8449530005455017,
-0.20444799959659576,
-2.5019381046295166,
-0.4009630084037781,
0.7098619937896729,
-2.6989879608154297,
0.8095269799232483,
... | [
-551329.5
] | [
1.2530641555786133,
0.6177973747253418,
0.8967807292938232,
1.2560513019561768,
2.113238573074341,
2.652533531188965,
-1.9553536176681519,
1.0606470108032227,
0.41060951352119446,
-5.7557806968688965,
0.6234773993492126,
1.8247449398040771,
-0.5622760057449341,
-1.798404335975647,
1.4403... |
[H:9][c:6]1[c:5]([c:4]([c:3]([c:2]([c:7]1[H:8])[F:1])[H:35])[C:11]([H:33])([H:34])[N:12]2[N:32]=[C:15]([N:14]=[N:13]2)[N:16]3[C:23]([C:21]([C:20]([C:19]([C:17]3([H:18])[H:31])([H:29])[H:30])([H:27])[H:28])([H:22])[H:26])([H:24])[H:25])[H:10] | [
3.4492130279541016,
2.560439109802246,
0.7038379907608032,
3.302072048187256,
1.3307119607925415,
0.16929200291633606,
2.5475258827209473,
0.39409399032592773,
0.8501589894294739,
2.3995299339294434,
-0.8731390237808228,
0.3037939965724945,
2.994802951812744,
-1.1704950332641602,
-0.9151... | [
-551327.1875
] | [
-0.2431597113609314,
-1.7812787294387817,
-0.8948383331298828,
-0.39338546991348267,
-3.0854151248931885,
-1.1503791809082031,
3.05595326423645,
2.630098819732666,
-0.9625712633132935,
4.70010232925415,
1.1450358629226685,
-0.9204461574554443,
-0.4282533526420593,
-1.7279986143112183,
1.... |
[H:9][c:6]1[c:5]([c:4]([c:3]([c:2]([c:7]1[H:8])[F:1])[H:35])[C:11]([H:33])([H:34])[N:12]2[N:32]=[C:15]([N:14]=[N:13]2)[N:16]3[C:23]([C:21]([C:20]([C:19]([C:17]3([H:18])[H:31])([H:29])[H:30])([H:27])[H:28])([H:22])[H:26])([H:24])[H:25])[H:10] | [
2.723201036453247,
2.7608940601348877,
0.44940900802612305,
2.9827020168304443,
1.4793150424957275,
0.11759000271558762,
2.198319911956787,
0.47899600863456726,
0.6576300263404846,
2.461035966873169,
-0.8407279849052429,
0.31327199935913086,
3.498469114303589,
-1.1287490129470825,
-0.561... | [
-551327
] | [
0.5901250243186951,
-1.9553085565567017,
-0.5647318363189697,
-0.022987140342593193,
-4.353808403015137,
-0.21094214916229248,
2.8693158626556396,
5.458968639373779,
-0.02268119901418686,
3.8945648670196533,
1.0122796297073364,
-1.5841063261032104,
-1.4405579566955566,
-2.181694984436035,
... |
[H+:34].[H:8][C-:7]1[C:6](=[C:5](/[C:4](=[C:11](\[H:33])/[N:12]2[N:32]=[C:15]([N:14]=[N:13]2)[N:16]3[C:23]([C:21]([C:20]([C:19]([C:17]3([H:18])[H:31])([H:29])[H:30])([H:27])[H:28])([H:22])[H:26])([H:24])[H:25])/[C:3](=[C:2]1[F:1])[H:35])[H:10])[H:9] | [
-3.986241102218628,
1.8456039428710938,
-1.4253009557724,
-3.569413900375366,
1.0473439693450928,
-0.4664030075073242,
-2.7282800674438477,
0.06658799946308136,
-0.6934919953346252,
-2.5104429721832275,
-0.8686360120773315,
0.3871130049228668,
-3.0557079315185547,
-0.7246549725532532,
1.... | [
-550988.6875
] | [
-4.993180751800537,
17.072107315063477,
-14.56041145324707,
-67.31128692626953,
8.436450004577637,
85.16807556152344,
-18.865219116210938,
-23.867908477783203,
28.494808197021484,
-131.60406494140625,
199.39723205566406,
-54.421321868896484,
-93.06282806396484,
75.9617691040039,
216.9431... |
[H:9][c:6]1[c:5]([c:4]([c:3]([c:2]([c:7]1[H:8])[F:1])[H:35])[C:11]([H:33])([H:34])[N:12]2[N:32]=[C:15]([N:14]=[N:13]2)[N:16]3[C:23]([C:21]([C:20]([C:19]([C:17]3([H:18])[H:31])([H:29])[H:30])([H:27])[H:28])([H:22])[H:26])([H:24])[H:25])[H:10] | [
3.625454902648926,
1.8101409673690796,
-1.6638410091400146,
3.416301965713501,
1.0302419662475586,
-0.5845909714698792,
2.601771116256714,
-0.07849500328302383,
-0.7084010243415833,
2.3870339393615723,
-0.8810179829597473,
0.40504899621009827,
2.9863009452819824,
-0.5556359887123108,
1.6... | [
-551327.125
] | [
-0.2929641902446747,
-1.1906366348266602,
1.6665279865264893,
-1.2539796829223633,
-3.176865577697754,
2.3747453689575195,
3.3376665115356445,
3.842942476272583,
-0.8297023773193359,
3.548880100250244,
2.491877317428589,
2.947845458984375,
-1.3069467544555664,
-3.251418113708496,
-1.1237... |
[H+:8].[H+:25].[H:24][C-:23]1[C:21]([C:20]([C:19]([C:17]([N:16]1[C:15]2=[N:32][N:12]([N:13]=[N:14]2)[C:11]([H:33])([H:34])[C:4]3=[C:3]([C:2](=[C-:7][C:6](=[C:5]3[H:10])[H:9])[F:1])[H:35])([H:18])[H:31])([H:29])[H:30])([H:27])[H:28])([H:22])[H:26] | [
4.961297035217285,
2.1066370010375977,
0.4532549977302551,
4.4641242027282715,
0.9155229926109314,
0.11417199671268463,
3.3170440196990967,
0.6953080296516418,
0.7832229733467102,
2.5976979732513428,
-0.6459649801254272,
0.5374580025672913,
3.116431951522827,
-1.6579519510269165,
-0.5248... | [
-551024.875
] | [
42.70091247558594,
7.484890460968018,
-28.67104148864746,
-68.75563049316406,
67.96923828125,
100.57476806640625,
-142.09982299804688,
-142.1312713623047,
27.47964096069336,
18.217214584350586,
63.40568161010742,
-6.23122501373291,
-94.7185287475586,
177.9136505126953,
190.40614318847656... |
[H+:34].[H:10][C-:5]\1[C:6](=[C:7]([C:2](=[C:3](/[C:4]1=[C:11](/[H:33])\[N:12]2[N:32]=[C:15]([N:14]=[N:13]2)[N+:16](=[C:17]([H:18])[H:31])[C:23]([H:24])([H:25])[C:21]([H:22])([H:26])[C:20]([H:27])([H:28])[C-:19]([H:29])[H:30])[H:35])[F:1])[H:8])[H:9] | [
-3.294135093688965,
1.8669450283050537,
-1.7365139722824097,
-3.105700969696045,
1.0785640478134155,
-0.7276390194892883,
-2.349030017852783,
0.02094300091266632,
-0.8109580278396606,
-2.3609209060668945,
-0.9026430249214172,
0.3211190104484558,
-3.050281047821045,
-0.6721709966659546,
1... | [
-551054.1875
] | [
-8.098526000976562,
32.558006286621094,
-29.33060073852539,
-73.45964050292969,
6.545629978179932,
97.16232299804688,
-13.754008293151855,
-42.77033233642578,
41.22706985473633,
-115.91397094726562,
218.7276153564453,
-77.34476470947266,
-105.28238677978516,
81.66360473632812,
201.004745... |
[H:31][c:30]1[c:29]([c:28]([c:27]([c:26]([c:25]1[c:10]2[c:9]([c:8]([c:13]3[c:12]([n:11]2)[N:19]([C:17](=[O:18])[N:16]([C:14]3=[O:15])[H:24])[C:20]([H:21])([H:22])[H:23])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:41])([H:42])[H:43])[H:40])[H:39])[H:38])[O:33][C:34]([H:37])([F:35])[F:36])[H:32] | [
-4.094061851501465,
-4.661557197570801,
-0.8765559792518616,
-4.650374889373779,
-3.2462379932403564,
-0.9199960231781006,
-5.17154598236084,
-3.052706003189087,
-1.859207034111023,
-5.324545860290527,
-3.070720911026001,
-0.07656999677419662,
-3.6073009967803955,
-2.266700029373169,
-0.... | [
-900623.625
] | [
0.7966784238815308,
9.16927433013916,
0.6681473255157471,
-8.050222396850586,
-9.635391235351562,
3.2583160400390625,
1.0853701829910278,
0.3900793790817261,
3.241442918777466,
0.9680402874946594,
0.6602035164833069,
-3.942687749862671,
6.169595718383789,
2.443493366241455,
-5.5728573799... |
[H:31][c:30]1[c:29]([c:28]([c:27]([c:26]([c:25]1[c:10]2[c:9]([c:8]([c:13]3[c:12]([n:11]2)[N:19]([C:17](=[O:18])[N:16]([C:14]3=[O:15])[H:24])[C:20]([H:21])([H:22])[H:23])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:41])([H:42])[H:43])[H:40])[H:39])[H:38])[O:33][C:34]([H:37])([F:35])[F:36])[H:32] | [
-5.764923095703125,
-2.8083999156951904,
-1.1575989723205566,
-4.321564197540283,
-3.4630589485168457,
-0.9346020221710205,
-4.352272987365723,
-3.891288995742798,
-0.00043200000072829425,
-4.111164093017578,
-4.172268867492676,
-1.750946044921875,
-3.428236961364746,
-2.628499984741211,
... | [
-900193.5
] | [
-32.6977653503418,
-95.12110900878906,
72.44758605957031,
-213.7472381591797,
-138.279296875,
-78.57872009277344,
-7.86216402053833,
-43.30659484863281,
44.122528076171875,
-13.624089241027832,
-13.276717185974121,
8.329560279846191,
196.23562622070312,
200.69053649902344,
114.6036911010... |
[H:31][c:30]1[c:29]([c:28]([c:27]([c:26]([c:25]1[c:10]2[c:9]([c:8]([c:13]3[c:12]([n:11]2)[N:19]([C:17](=[O:18])[N:16]([C:14]3=[O:15])[H:24])[C:20]([H:21])([H:22])[H:23])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:41])([H:42])[H:43])[H:40])[H:39])[H:38])[O:33][C:34]([H:37])([F:35])[F:36])[H:32] | [
-4.17424201965332,
-4.5837321281433105,
-0.8529899716377258,
-4.679914951324463,
-3.1503610610961914,
-0.9197580218315125,
-5.181440830230713,
-2.9496920108795166,
-1.8681520223617554,
-5.358912944793701,
-2.9419310092926025,
-0.08774899691343307,
-3.604253053665161,
-2.2073299884796143,
... | [
-900623.5
] | [
1.1062595844268799,
9.134343147277832,
0.5806811451911926,
-8.405095100402832,
-9.306527137756348,
3.289720058441162,
1.0581234693527222,
0.38818562030792236,
3.2488958835601807,
1.0356545448303223,
0.579849898815155,
-3.9308414459228516,
6.350043296813965,
2.240471363067627,
-5.44563293... |
[H:31][c:30]1[c:29]([c:28]([c:27]([c:26]([c:25]1[c:10]2[c:9]([c:8]([c:13]3[c:12]([n:11]2)[N:19]([C:17](=[O:18])[N:16]([C:14]3=[O:15])[H:24])[C:20]([H:21])([H:22])[H:23])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:41])([H:42])[H:43])[H:40])[H:39])[H:38])[O+:33]=[C:34]([H:37])[F:35])[H:32].[F-:36] | [
-5.8682050704956055,
-2.6317310333251953,
-1.023466944694519,
-4.4620771408081055,
-3.3487420082092285,
-0.7782660126686096,
-4.514510154724121,
-3.72633695602417,
0.1811629980802536,
-4.30058479309082,
-4.11327600479126,
-1.5617339611053467,
-3.5113260746002197,
-2.573978900909424,
-0.9... | [
-900201.25
] | [
-35.651878356933594,
15.457032203674316,
35.58564758300781,
-207.58660888671875,
-108.02385711669922,
-56.80224609375,
-6.6094841957092285,
-38.58274841308594,
42.17020034790039,
-18.405088424682617,
-8.775086402893066,
10.496753692626953,
197.17938232421875,
176.70089721679688,
107.0636... |
[H+:8].[H+:25].[H+:27].[H+:42].[H:31][c:14]1[c:15]([c:16]([c:17]2[c:12]([c:13]1[H:32])[N:11]([C:10](=[N+:18]2[C:19]3=[N:20][C:21](=[C-:22][C:23](=[C-:24]3)[H:26])[H:28])[C:5]4=[C:4]([C:3](=[C:2]([C-:7]=[C:6]4[H:9])[Br:1])[H:44])[H:43])[C:33]5=[N:34][C-:35]=[C:36]([C:37](=[C:38]5[H:39])[H:40])[H:41])[H:29])[H:30] | [
5.164974212646484,
-0.0039980001747608185,
0.20345300436019897,
3.3739519119262695,
-0.01527199987322092,
-0.002386000007390976,
2.61757493019104,
0.0813480019569397,
1.134289026260376,
1.1348609924316406,
-0.04437299817800522,
1.0466820001602173,
0.48434901237487793,
-0.18798600137233734,... | [
-2307950.5
] | [
35.792144775390625,
-0.8923848867416382,
-13.972514152526855,
-75.6932601928711,
-4.587627410888672,
0.6425691246986389,
-136.10592651367188,
-40.41356658935547,
52.13218688964844,
3.8534700870513916,
-4.223742961883545,
-8.385693550109863,
-185.645263671875,
30.049911499023438,
377.6086... |
[H+:27].[H+:42].[H:31][c:14]1[c:15]([c:16]([c:17]2[c:12]([c:13]1[H:32])[N:11]([C:10](=[N+:18]2[C:19]3=[N:20][C:21](=[C-:22][C:23](=[C:24]3[H:25])[H:26])[H:28])[c:5]4[c:6]([c:7]([c:2]([c:3]([c:4]4[H:43])[H:44])[Br:1])[H:8])[H:9])[C:33]5=[N:34][C-:35]=[C:36]([C:37](=[C:38]5[H:39])[H:40])[H:41])[H:29])[H:30] | [
-4.9862518310546875,
-0.01633800007402897,
0.06273599714040756,
-2.990035057067871,
-0.02473600022494793,
-0.02405500039458275,
-2.2985239028930664,
0.828095018863678,
-0.9919570088386536,
-1.0233910083770752,
0.7103819847106934,
-0.9859049916267395,
-0.35106900334358215,
-0.19141100347042... | [
-2308013.25
] | [
29.22882652282715,
7.452254295349121,
-14.261635780334473,
-50.669677734375,
-16.27199363708496,
46.11285400390625,
-188.03799438476562,
-84.23069763183594,
79.85063934326172,
63.8062858581543,
-68.68030548095703,
55.621299743652344,
-37.798065185546875,
17.031475067138672,
92.2209701538... |
[H:39][c:34]1[c:35]([c:36]([c:31]([c:32]([c:33]1[H:40])[H:41])[C@:30]2([C:42]([C@@:12]([c:13]3[c:18]([c:17]([c:16]([c:15]([c:14]3[O:29]2)[H:28])[C:24]([H:25])([H:26])[H:27])[H:23])[C:19]([H:20])([H:21])[H:22])([H:46])[c:7]4[c:8]([c:9]([c:4]([c:5]([c:6]4[H:47])[H:48])[O:3][C:1]([H:2])([H:49])[H:50])[H:10])[H:11])([H:43]... | [
-5.772080898284912,
-2.185992956161499,
1.7773480415344238,
-6.615002155303955,
-2.7356820106506348,
1.6826770305633545,
-5.132518768310547,
-2.242187023162842,
0.3723840117454529,
-4.036394119262695,
-1.779757022857666,
0.0917460024356842,
-3.309788942337036,
-1.1810710430145264,
0.8641... | [
-676889.3125
] | [
-78.03102111816406,
172.00718688964844,
-178.0233917236328,
-55.5822868347168,
-44.88676452636719,
-9.37324333190918,
-217.65435791015625,
-90.4699935913086,
80.53777313232422,
-10.155296325683594,
-49.667213439941406,
-190.0697021484375,
51.06076431274414,
116.16914367675781,
325.966613... |
[H:39][c:34]1[c:35]([c:36]([c:31]([c:32]([c:33]1[H:40])[H:41])[C@:30]2([C:42]([C@@:12]([c:13]3[c:18]([c:17]([c:16]([c:15]([c:14]3[O:29]2)[H:28])[C:24]([H:25])([H:26])[H:27])[H:23])[C:19]([H:20])([H:21])[H:22])([H:46])[c:7]4[c:8]([c:9]([c:4]([c:5]([c:6]4[H:47])[H:48])[O:3][C:1]([H:2])([H:49])[H:50])[H:10])[H:11])([H:43]... | [
4.641887187957764,
1.6181520223617554,
-1.8327759504318237,
4.206644058227539,
2.416779041290283,
-2.427726984024048,
4.503684997558594,
1.7104099988937378,
-0.5605250000953674,
3.1275389194488525,
1.349593997001648,
-0.12995700538158417,
1.998095989227295,
1.0135140419006348,
-1.0816639... | [
-676848.25
] | [
33.53841018676758,
8.99795150756836,
-151.5718231201172,
-24.00025177001953,
17.07886505126953,
1.7809170484542847,
-92.43346405029297,
-21.781919479370117,
144.46029663085938,
-11.71082592010498,
-3.0131547451019287,
-87.95738220214844,
-47.87932205200195,
12.359017372131348,
368.128234... |
[H:39][c:34]1[c:35]([c:36]([c:31]([c:32]([c:33]1[H:40])[H:41])[C@@:30]2([C:42]([C@@:12]([c:13]3[c:18]([c:17]([c:16]([c:15]([c:14]3[O:29]2)[H:28])[C:24]([H:25])([H:26])[H:27])[H:23])[C:19]([H:20])([H:21])[H:22])([H:46])[c:7]4[c:8]([c:9]([c:4]([c:5]([c:6]4[H:47])[H:48])[O:3][C:1]([H:2])([H:49])[H:50])[H:10])[H:11])([H:43... | [
-4.898263931274414,
-2.916877031326294,
1.9537830352783203,
-5.329658031463623,
-1.9399720430374146,
2.1961801052093506,
-4.465167999267578,
-2.9736709594726562,
0.6174269914627075,
-3.4911069869995117,
-2.1095690727233887,
0.21225300431251526,
-2.874488115310669,
-1.1630350351333618,
1.... | [
-677356
] | [
-1.4639103412628174,
0.39637136459350586,
5.106265068054199,
0.7430247664451599,
-0.8012509942054749,
-0.061426714062690735,
3.7183291912078857,
1.1500850915908813,
-7.541810035705566,
1.2771683931350708,
0.645757794380188,
-1.7335861921310425,
-6.42110013961792,
-5.774301052093506,
4.36... |
[H:39][c:34]1[c:35]([c:36]([c:31]([c:32]([c:33]1[H:40])[H:41])[C@:30]2([C:42]([C@@:12]([c:13]3[c:18]([c:17]([c:16]([c:15]([c:14]3[O:29]2)[H:28])[C:24]([H:25])([H:26])[H:27])[H:23])[C:19]([H:20])([H:21])[H:22])([H:46])[c:7]4[c:8]([c:9]([c:4]([c:5]([c:6]4[H:47])[H:48])[O:3][C:1]([H:2])([H:49])[H:50])[H:10])[H:11])([H:43]... | [
-5.5788140296936035,
-2.463412046432495,
1.8025660514831543,
-4.876269817352295,
-2.8495450019836426,
2.5484769344329834,
-5.065701007843018,
-2.5810139179229736,
0.49900099635124207,
-3.9116649627685547,
-1.9216539859771729,
0.19187100231647491,
-3.1889259815216064,
-1.1230380535125732,
... | [
-677355.375
] | [
-1.6715772151947021,
0.5967039465904236,
4.800867557525635,
-0.528223991394043,
0.6840800046920776,
-0.5421478748321533,
4.07575798034668,
0.38063669204711914,
-6.846960544586182,
1.2419055700302124,
-0.19530591368675232,
-3.5412352085113525,
-6.309181213378906,
-3.1639223098754883,
3.82... |
[H:9][c:6]1[c:7]([c:2]([c:3]([c:4]([c:5]1[C:10](=[O:11])[N:12]([H:27])[c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:26])[C:22]([F:23])([F:24])[F:25])[Br:21])[H:20])[H:19])[H:28])[H:29])[C:1]([H:30])([H:31])[H:32])[H:8] | [
-3.6100189685821533,
-3.45432710647583,
1.1967509984970093,
-3.3602190017700195,
-2.0192060470581055,
0.7507010102272034,
-2.6059091091156006,
-1.0645389556884766,
1.5309330224990845,
-2.5272369384765625,
0.13588599860668182,
1.1846120357513428,
-3.1303110122680664,
0.49058499932289124,
... | [
-2247196.5
] | [
-12.685026168823242,
-12.131868362426758,
-221.11068725585938,
-44.96045684814453,
-33.444602966308594,
14.455941200256348,
-30.2448787689209,
-204.44471740722656,
97.34874725341797,
37.98677062988281,
182.4674072265625,
-37.18330383300781,
75.07684326171875,
145.76844787597656,
96.73522... |
[H+:27].[H:9][c:6]1[c:7]([c:2]([c:3]([c:4]([c:5]1[C:10](=[O:11])[N-:12][c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:26])[C:22]([F:23])([F:24])[F:25])[Br:21])[H:20])[H:19])[H:28])[H:29])[C:1]([H:30])([H:31])[H:32])[H:8] | [
-8.104808807373047,
-1.0426390171051025,
0.04370899870991707,
-6.592433929443359,
-0.5537689924240112,
-0.023005999624729156,
-6.301374912261963,
0.9064859747886658,
-0.06234399974346161,
-5.0992279052734375,
1.2274760007858276,
-0.05909299850463867,
-4.06114387512207,
0.18444299697875977,... | [
-2247307.25
] | [
41.756202697753906,
167.14349365234375,
-175.96511840820312,
-137.4280242919922,
33.34790802001953,
29.147241592407227,
-235.58665466308594,
-102.50239562988281,
22.129087448120117,
162.9729461669922,
127.6328125,
-22.069360733032227,
-26.276426315307617,
121.50233459472656,
52.554187774... |
[H:9][c:6]1[c:7]([c:2]([c:3]([c:4]([c:5]1[C:10](=[O:11])[N:12]([H:27])[c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:26])[C:22]([F:23])([F:24])[F:25])[Br:21])[H:20])[H:19])[H:28])[H:29])[C:1]([H:30])([H:31])[H:32])[H:8] | [
8.125654220581055,
1.1107490062713623,
0.05187999829649925,
6.833125114440918,
0.5614529848098755,
-0.02743699960410595,
5.807304859161377,
1.3601889610290527,
0.5663509964942932,
4.4151291847229,
0.7378259897232056,
0.5863080024719238,
4.100271224975586,
-0.6320279836654663,
-0.13814300... | [
-2247163.75
] | [
-56.74470138549805,
154.2764434814453,
-204.7133331298828,
-168.59075927734375,
-48.27471923828125,
36.91752624511719,
-117.4990234375,
-139.29635620117188,
-30.212339401245117,
30.326887130737305,
20.49720573425293,
-25.122833251953125,
-163.1512908935547,
300.64404296875,
185.433456420... |
[H:9][c:6]1[c:7]([c:2]([c:3]([c:4]([c:5]1[C:10](=[O:11])[N:12]([H:27])[c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:26])[C:22]([F:23])([F:24])[F:25])[Br:21])[H:20])[H:19])[H:28])[H:29])[C:1]([H:30])([H:31])[H:32])[H:8] | [
-5.2538628578186035,
-3.0143630504608154,
-1.0640250444412231,
-4.63856315612793,
-1.712453007698059,
-0.6574370265007019,
-3.5779170989990234,
-1.1737730503082275,
-1.3790440559387207,
-3.0109899044036865,
0.032072000205516815,
-1.0172150135040283,
-3.502502918243408,
0.7305120229721069,
... | [
-2247650.5
] | [
-1.308255910873413,
0.21833455562591553,
-1.194182276725769,
1.4548802375793457,
1.4138128757476807,
1.3121002912521362,
-0.8083457350730896,
-0.0625971183180809,
0.33400189876556396,
-2.6510677337646484,
3.529043674468994,
2.237032413482666,
-8.965327262878418,
-5.218759059906006,
-4.27... |
[H:17][c:9]1[c:10]([c:11]([c:12]([c:13]\2[c:8]1[N:7]([C:6](=[O:19])/[C:5]2=[N:4]/[N:3]=[C:2]=[N:1][H:20])[H:18])[H:14])[Br:15])[H:16].[H:21][N+:22]([H:23])([H:24])[H:25] | [
-2.0555930137634277,
-4.303285121917725,
-0.0012120000319555402,
-1.947314977645874,
-3.1160619258880615,
-0.0004250000056345016,
-1.8088690042495728,
-1.9132829904556274,
0.0019580000080168247,
-2.4808170795440674,
-0.7908459901809692,
0.0007520000217482448,
-1.8448669910430908,
0.3377580... | [
-2052672.5
] | [
-5.271048069000244,
3.4270784854888916,
0.07073540985584259,
-7.031250953674316,
-13.319445610046387,
-0.05371769145131111,
33.448001861572266,
7.2440667152404785,
0.14511603116989136,
-16.818164825439453,
28.423349380493164,
-0.10012005269527435,
9.381146430969238,
-25.67098617553711,
0... |
[H:28][c:25]1[c:24]([c:23]([c:22]([c:21]([c:26]1[H:27])[C:11]2=[N:10][N:9]=[C:8]([N:12]2[C:13]3([C:15]([C:14]3([H:18])[H:19])([H:16])[H:17])[H:20])[S:7][C:4]([H:5])([H:6])[C:2](=[O:3])[N:1]([H:32])[H:33])[F:31])[H:30])[H:29] | [
-3.3931849002838135,
-2.1440179347991943,
0.16710199415683746,
-4.260012149810791,
-1.128944993019104,
0.03768499940633774,
-5.3306708335876465,
-1.0618319511413574,
0.5981690287590027,
-3.7843708992004395,
-0.044137001037597656,
-0.929295003414154,
-4.635128021240234,
0.5655580163002014,
... | [
-812932.75
] | [
4.2821149826049805,
-12.495553970336914,
3.0770490169525146,
4.981899738311768,
1.741448163986206,
-7.266092300415039,
-9.952468872070312,
3.7649757862091064,
3.7395553588867188,
4.173686981201172,
1.8896011114120483,
3.6848535537719727,
1.2328412532806396,
-2.151205062866211,
0.93768680... |
[H:28][c:25]1[c:24]([c:23]([c:22]([c:21]([c:26]1[H:27])[C:11]2=[N:10][N:9]=[C:8]([N:12]2[C:13]3([C:15]([C:14]3([H:18])[H:19])([H:16])[H:17])[H:20])[S:7][C:4]([H:5])([H:6])[C:2](=[O:3])[N:1]([H:32])[H:33])[F:31])[H:30])[H:29] | [
-3.364778995513916,
-2.0208730697631836,
0.9123150110244751,
-4.112675189971924,
-1.064844012260437,
0.4448069930076599,
-5.139541149139404,
-0.6942480206489563,
0.9917749762535095,
-3.7716379165649414,
-0.35729101300239563,
-0.8474910259246826,
-4.655298233032227,
0.02654699981212616,
-... | [
-812692.0625
] | [
119.7449951171875,
100.8128890991211,
-172.45286560058594,
-90.79158020019531,
36.09291458129883,
-5.768868923187256,
-14.954400062561035,
0.1876087486743927,
13.312222480773926,
-42.26591110229492,
-28.206274032592773,
8.434001922607422,
7.093945503234863,
5.532780170440674,
25.63908004... |
[H:28]/[C-:25]=[C:26](\[H:27])/[C:21](=[C:22](\[C:23](=[C-:24]\[H:29])\[H:30])/[F:31])/[C:11]1=[N+:10]=[N+:9]=[C:8]([N:12]1[C:13]2([C:15]([C:14]2([H:18])[H:19])([H:16])[H:17])[H:20])[S:7][C:4]([H:5])([H:6])[C:2](=[O:3])[N:1]([H:32])[H:33] | [
3.7024459838867188,
1.950577974319458,
0.5934479832649231,
4.5815582275390625,
0.8658030033111572,
0.302496999502182,
5.6210408210754395,
0.7442610263824463,
0.8673279881477356,
3.9593160152435303,
-0.08717899769544601,
-0.8154590129852295,
4.732347011566162,
-0.8930389881134033,
-1.2648... | [
-812655
] | [
-99.99467468261719,
-286.78839111328125,
-263.0700988769531,
-78.8475570678711,
42.956546783447266,
-11.777896881103516,
26.466875076293945,
-18.265783309936523,
1.2976462841033936,
37.144744873046875,
-79.6903305053711,
44.378902435302734,
-39.23140335083008,
50.25453186035156,
28.76110... |
[H:28][c:25]1[c:24]([c:23]([c:22]([c:21]([c:26]1[H:27])[C:11]2=[N:10][N:9]=[C:8]([N:12]2[C:13]3([C:15]([C:14]3([H:18])[H:19])([H:16])[H:17])[H:20])[S:7][C:4]([H:5])([H:6])[C:2](=[O:3])[N:1]([H:32])[H:33])[F:31])[H:30])[H:29] | [
-3.444535970687866,
-1.9685790538787842,
0.47001200914382935,
-4.171689033508301,
-0.9443529844284058,
0.17546400427818298,
-5.181841850280762,
-0.6426569819450378,
0.778253972530365,
-3.83309006690979,
-0.05734200030565262,
-0.9967820048332214,
-4.715551853179932,
0.3872080147266388,
-1... | [
-812701.125
] | [
114.5746841430664,
72.8917007446289,
-117.1778335571289,
-87.7030029296875,
44.44502639770508,
-8.060617446899414,
-26.18208122253418,
1.366155982017517,
21.562162399291992,
-30.854841232299805,
-15.998422622680664,
25.524072647094727,
-1.7846417427062988,
8.834561347961426,
20.005962371... |
[H+:36].[H:19][c:18]1[c:17]([c:16]([c:15]([c:14]([c:13]1[C@:12]2([C:29]([C:28](=[C:27]([C@@:26]([C:24]2([H:25])[H:42])([H:41])[C-:38]([H:39])[H:40])[H:37])[H:35])([H:30])[H:31])[C:9]([H:10])([H:11])[C:8](=[C:32]([H:33])[H:34])[C:5]([H:6])([H:7])[N+:1]([H:2])([H:3])[H:4])[H:23])[H:22])[Br:21])[H:20] | [
-3.7779369354248047,
-3.07682204246521,
0.8257459998130798,
-4.100595951080322,
-4.011102199554443,
0.6103090047836304,
-4.022116184234619,
-2.5594370365142822,
1.5820859670639038,
-2.7508339881896973,
-3.2048299312591553,
0.7905139923095703,
-4.111341953277588,
-2.3390049934387207,
-0.5... | [
-2064133.5
] | [
65.16252899169922,
-46.755401611328125,
-152.23049926757812,
-20.833248138427734,
-7.578237056732178,
31.477083206176758,
-34.42723846435547,
33.500553131103516,
68.00201416015625,
-8.34646224975586,
10.949056625366211,
11.624251365661621,
-286.14019775390625,
460.14532470703125,
621.238... |
[H+:25].[H:24][C:14]1=[C:15]([S:23][C:12](=[C-:13]1)[C:9]2=[N:10][O:11][C:7](=[N:8]2)[C:4]3=[C:5]([C:1](=[C:2]([S:3]3)[H:26])[H:27])[H:6])[C:16]4=[N:17][O:18][C:19](=[C:20]4[H:21])[H:22] | [
-5.155766010284424,
-2.2891159057617188,
0.06818900257349014,
-5.954930782318115,
-1.2769800424575806,
-0.022850999608635902,
-5.202753067016602,
0.36504098773002625,
-0.04920399934053421,
-3.740492105484009,
-0.4975839853286743,
-0.046192001551389694,
-3.8528380393981934,
-2.0127170085906... | [
-1010434.375
] | [
-2.9915311336517334,
-174.59002685546875,
-37.2114372253418,
-133.356689453125,
110.78238677978516,
6.94234561920166,
-30.287311553955078,
-81.05174255371094,
1.3243024349212646,
-141.1156005859375,
-161.04144287109375,
-29.148679733276367,
-30.011627197265625,
190.55410766601562,
29.730... |
[H:27][C:1]1=[C:2]([S:3][C:4](=[C:5]1[H:6])[C:7]2=[N:8][C:9](=[N:10][O:11]2)[C:12]3=[C:13]([C:14](=[C:15]([S:23]3)[C:16]4=[N:17][O:18][C:19](=[C:20]4[H:21])[H:22])[H:24])[H:25])[H:26] | [
5.969827175140381,
1.5525530576705933,
0.000006000000212225132,
6.5178937911987305,
0.304872989654541,
-0.000003000000106112566,
5.337471961975098,
-0.9365860223770142,
-0.000009000000318337698,
4.070734977722168,
0.24426500499248505,
-0.000006000000212225132,
4.566287040710449,
1.52421998... | [
-1010693.4375
] | [
6.184815406799316,
-2.472747564315796,
0.00025020824978128076,
-5.073957443237305,
-5.641225814819336,
-0.00044231125502847135,
-1.057402491569519,
13.625040054321289,
-0.0005490351468324661,
22.153850555419922,
-3.8913309574127197,
0.00040910826646722853,
-9.068167686462402,
-10.517939567... |
[H+:25].[H:24][C:14]1=[C:15]([S:23][C:12](=[C-:13]1)[C:9]2=[N:10][O:11][C:7](=[N:8]2)[C:4]3=[C:5]([C:1](=[C:2]([S:3]3)[H:26])[H:27])[H:6])[C:16]4=[N:17][O:18][C:19](=[C:20]4[H:21])[H:22] | [
-6.358911991119385,
-0.4858590066432953,
0.06801600009202957,
-6.154951095581055,
0.8636369705200195,
-0.020788000896573067,
-4.523599147796631,
1.5067830085754395,
-0.04682999849319458,
-4.063753128051758,
-0.25130999088287354,
-0.046806998550891876,
-5.130828857421875,
-1.295573949813842... | [
-1010392.3125
] | [
-8.46570110321045,
-84.22193145751953,
-53.69540023803711,
-54.2442512512207,
41.210609436035156,
10.660170555114746,
-26.599802017211914,
-99.32080078125,
0.8634069561958313,
-171.69357299804688,
-27.81932830810547,
-12.763581275939941,
12.613122940063477,
238.3278350830078,
47.10491561... |
[H:27][C:1]1=[C:2]([S:3][C:4](=[C:5]1[H:6])[C:7]2=[N:8][C:9](=[N:10][O:11]2)[C:12]3=[C:13]([C:14](=[C:15]([S:23]3)[C:16]4=[N:17][O:18][C:19](=[C:20]4[H:21])[H:22])[H:24])[H:25])[H:26] | [
5.166439056396484,
2.2970919609069824,
0.00015700000221841037,
6.079888820648193,
1.2858710289001465,
-0.0018360000103712082,
5.350750923156738,
-0.2646090090274811,
-0.0017709999810904264,
3.776495933532715,
0.45720401406288147,
0.0007350000087171793,
3.8431971073150635,
1.828145980834961... | [
-1010693.6875
] | [
6.663118839263916,
-0.30813440680503845,
-0.025322021916508675,
-3.0883843898773193,
-7.056489944458008,
0.017809845507144928,
-5.4026198387146,
12.5659761428833,
0.0006142553174868226,
22.324609756469727,
3.302097797393799,
-0.032665811479091644,
-5.235197067260742,
-12.933603286743164,
... |
[H:30][c:29]1[c:28]([c:27]([c:26]([c:25]([c:24]1[C:22](=[O:23])[O:21][C:4]2=[N:5][N:6]([C:2](=[C:3]2[H:35])[N:1]([H:36])[H:37])[S:7](=[O:8])(=[O:9])[c:10]3[c:15]([c:14]([c:13]([c:12]([c:11]3[H:20])[H:19])[F:18])[H:17])[H:16])[H:34])[H:33])[F:32])[H:31] | [
-0.19228799641132355,
-4.192226886749268,
-0.28191399574279785,
0.519923985004425,
-3.113795042037964,
0.16379599273204803,
1.6353470087051392,
-2.885667085647583,
0.9523820281028748,
1.595234990119934,
-1.6285539865493774,
1.2372839450836182,
0.5797929763793945,
-1.1039810180664062,
0.5... | [
-1053411.125
] | [
-204.03781127929688,
179.47457885742188,
-31.046905517578125,
-80.15767669677734,
-23.30968475341797,
-18.814123153686523,
-19.35431671142578,
-209.84625244140625,
-42.80036544799805,
-111.8238296508789,
89.89036560058594,
-70.13241577148438,
49.536231994628906,
198.5495147705078,
104.65... |
[H:30][c:29]1[c:28]([c:27]([c:26]([c:25]([c:24]1[C:22](=[O:23])[O:21][C:4]2=[N:5][N:6]([C:2](=[C:3]2[H:35])[N:1]([H:36])[H:37])[S:7](=[O:8])(=[O:9])[c:10]3[c:15]([c:14]([c:13]([c:12]([c:11]3[H:20])[H:19])[F:18])[H:17])[H:16])[H:34])[H:33])[F:32])[H:31] | [
-2.3529629707336426,
-3.618350028991699,
0.6457329988479614,
-1.4596049785614014,
-2.6336851119995117,
0.3684450089931488,
-0.09142299741506577,
-2.5624959468841553,
0.5540509819984436,
0.2713879942893982,
-1.3293479681015015,
-0.02116600051522255,
-0.7668889760971069,
-0.6858720183372498,... | [
-1053874.25
] | [
-4.9418864250183105,
-7.0439372062683105,
2.8280444145202637,
4.8627190589904785,
-1.6026122570037842,
0.0963633731007576,
-5.47208833694458,
-1.9160531759262085,
-0.31558728218078613,
-31.13901710510254,
-2.447251319885254,
-1.2846674919128418,
25.956708908081055,
14.358453750610352,
-6... |
[H:30][c:29]1[c:28]([c:27]([c:26]([c:25]([c:24]1[C:22](=[O:23])[O:21][C:4]2=[N:5][N:6]([C:2](=[C:3]2[H:35])[N:1]([H:36])[H:37])[S:7](=[O:8])(=[O:9])[c:10]3[c:15]([c:14]([c:13]([c:12]([c:11]3[H:20])[H:19])[F:18])[H:17])[H:16])[H:34])[H:33])[F:32])[H:31] | [
-2.776834011077881,
-3.034919023513794,
1.5769129991531372,
-1.6833950281143188,
-2.4753050804138184,
0.9979299902915955,
-0.3518050014972687,
-2.478518009185791,
1.368319034576416,
0.2649739980697632,
-1.6122150421142578,
0.4420680105686188,
-0.588034987449646,
-1.1289169788360596,
-0.4... | [
-1053873
] | [
-7.093038558959961,
-5.1114983558654785,
3.2596962451934814,
2.7552671432495117,
-0.13664689660072327,
7.449368000030518,
-3.2902491092681885,
1.1303222179412842,
-4.618494510650635,
-32.72275924682617,
2.6075658798217773,
-8.467626571655273,
23.934898376464844,
6.720623970031738,
-10.41... |
[H:30][c:29]1[c:28]([c:27]([c:26]([c:25]([c:24]1[C:22](=[O:23])[O:21][C:4]2=[N:5][N:6]([C:2](=[C:3]2[H:35])[N:1]([H:36])[H:37])[S:7](=[O:8])(=[O:9])[c:10]3[c:15]([c:14]([c:13]([c:12]([c:11]3[H:20])[H:19])[F:18])[H:17])[H:16])[H:34])[H:33])[F:32])[H:31] | [
-1.8205360174179077,
-3.905932903289795,
0.3115749955177307,
-0.9330570101737976,
-3.0606939792633057,
-0.27075499296188354,
0.1436139941215515,
-3.2866079807281494,
-1.1089789867401123,
0.7263050079345703,
-2.0146210193634033,
-1.2752829790115356,
0.07045400142669678,
-1.0765550136566162,... | [
-1053868.125
] | [
-5.355006694793701,
-6.189976215362549,
3.181121349334717,
3.702563762664795,
-2.906184196472168,
-1.480222463607788,
-2.078418254852295,
3.721889019012451,
3.2532975673675537,
-31.057859420776367,
6.996585845947266,
20.038915634155273,
15.905022621154785,
7.759531497955322,
-15.30083847... |
[H+:25].[H:8][c:7]1[c:6]([c:5]2[c:4]([c:3]([c:2]1[C:1]([H:31])([H:32])[H:33])[H:30])[S:29][C:11]3=[N:12][C:13](=[O:14])[N:15]([C:16](=[O:17])[N:10]23)[C:18]4=[C:19]([C:20](=[C:21]([C-:22]=[C:23]4[H:24])[Cl:26])[Cl:27])[H:28])[H:9] | [
-6.754915237426758,
-2.449984073638916,
-0.25864601135253906,
-5.330912113189697,
-1.7610349655151367,
-0.27913498878479004,
-5.2504048347473145,
-0.3082199990749359,
-0.002420000033453107,
-4.113414764404297,
0.17675800621509552,
0.05377800017595291,
-2.9701569080352783,
-0.68769502639770... | [
-1410680.375
] | [
4.019512176513672,
171.19459533691406,
-238.6019744873047,
-211.90774536132812,
71.92057037353516,
40.7732048034668,
-205.97906494140625,
-119.0374984741211,
4.480882167816162,
145.9088592529297,
59.207218170166016,
-5.64553165435791,
0.8510803580284119,
204.30088806152344,
80.7136917114... |
[H:21][c:20]1[c:19]([c:18]([c:17]([c:16]([c:15]1[O:14][C:13]([H:26])([H:27])[C:12]2=[C:11]([C:4]3=[C:3]([S:28]2)[N+:2](=[N:6][C:5]3=[C:7]([F:8])[F:10])[C:1]([H:30])([H:31])[H:32])[H:29])[H:25])[H:24])[F:23])[H:22].[F-:9] | [
-1.9475339651107788,
-2.2362310886383057,
2.746156930923462,
-1.9199390411376953,
-1.3735109567642212,
1.5229599475860596,
-1.039512038230896,
-1.13189697265625,
0.4877389967441559,
-1.6406500339508057,
-0.2829299867153168,
-0.3923580050468445,
-2.8843190670013428,
-0.043223001062870026,
... | [
-954764.4375
] | [
1.9876210689544678,
-41.92787170410156,
-94.97650146484375,
-53.61713409423828,
37.94987106323242,
24.34079933166504,
-118.99307250976562,
-5.225894451141357,
90.32893371582031,
-43.82596969604492,
45.912254333496094,
14.602164268493652,
-111.42863464355469,
29.60984992980957,
163.140380... |
[H:21][c:20]1[c:19]([c:18]([c:17]([c:16]([c:15]1[O:14][C:13]([H:26])([H:27])[C:12]2=[C:11]([C:4]3=[C:3]([S:28]2)[N:2]([N:6]=[C:5]3[C:7]([F:8])([F:9])[F:10])[C:1]([H:30])([H:31])[H:32])[H:29])[H:25])[H:24])[F:23])[H:22] | [
-4.250535011291504,
-2.922964096069336,
-0.6687009930610657,
-3.578416109085083,
-1.6932029724121094,
-0.36749398708343506,
-2.276031017303467,
-1.4877510070800781,
-0.10119400173425674,
-2.081995964050293,
-0.11783800274133682,
0.13029199838638306,
-3.3753859996795654,
0.41728800535202026... | [
-954997.6875
] | [
-4.2305755615234375,
-8.536975860595703,
-2.0689220428466797,
10.06018352508545,
6.377345561981201,
3.3259243965148926,
9.54689884185791,
16.328662872314453,
4.12014102935791,
-7.066273212432861,
-20.03487777709961,
-4.3186750411987305,
-0.3288850784301758,
-13.78217887878418,
-2.7162463... |
[H+:25].[H:24][C:17]1=[C:18]([C:19](=[C:20]([C:15](=[C-:16]1)[O:14][C:13]([H:26])([H:27])[C:12]2=[C:11]([C:4]3=[C:3]([S:28]2)[N+:2](=[N:6][C:5]3=[C:7]([F:8])[F:10])[C:1]([H:30])([H:31])[H:32])[H:29])[H:21])[H:22])[F:23].[F-:9] | [
-1.8524370193481445,
-3.5194759368896484,
0.0987820029258728,
-1.9229079484939575,
-2.106365919113159,
0.04154700040817261,
-1.0671190023422241,
-1.0637459754943848,
0.4614900052547455,
-1.7700140476226807,
0.06935600191354752,
0.28714099526405334,
-3.047473907470703,
-0.3959810137748718,
... | [
-954660.0625
] | [
12.01901912689209,
-27.05230712890625,
-82.92272186279297,
-47.11966323852539,
25.671085357666016,
7.611392498016357,
-126.10298156738281,
-75.82545471191406,
-51.790470123291016,
-55.456871032714844,
73.25756072998047,
-37.58449172973633,
2.3777692317962646,
162.8634796142578,
86.116485... |
[H:21][c:20]1[c:19]([c:18]([c:17]([c:16]([c:15]1[O:14][C:13]([H:26])([H:27])[C:12]2=[C:11]([C:4]3=[C:3]([S:28]2)[N+:2](=[N:6][C:5]3=[C:7]([F:9])[F:10])[C:1]([H:30])([H:31])[H:32])[H:29])[H:25])[H:24])[F:23])[H:22].[F-:8] | [
2.0725269317626953,
3.499804973602295,
-0.05720100179314613,
2.2885420322418213,
2.064505100250244,
-0.048624999821186066,
1.4201010465621948,
1.283856987953186,
0.4452570080757141,
1.8520809412002563,
-0.12862500548362732,
0.31037700176239014,
3.060396909713745,
-0.03771999850869179,
-0... | [
-954707.9375
] | [
6.618087291717529,
37.56560516357422,
-129.11265563964844,
-95.32530212402344,
69.81417846679688,
40.711097717285156,
-148.23931884765625,
-145.9684295654297,
84.16486358642578,
-19.77765655517578,
100.36927032470703,
-6.083529949188232,
-200.53749084472656,
192.91650390625,
118.62812805... |
[H:21][c:20]1[c:19]([c:18]([c:17]([c:16]([c:15]1[O:14][C:13]([H:26])([H:27])[C:12]2=[C:11]([C:4]3=[C:3]([S:28]2)[N:2]([N:6]=[C:5]3[C:7]([F:8])([F:9])[F:10])[C:1]([H:30])([H:31])[H:32])[H:29])[H:25])[H:24])[F:23])[H:22] | [
-1.6487400531768799,
-3.4442050457000732,
0.004534999839961529,
-1.9738550186157227,
-2.0483670234680176,
-0.02873999997973442,
-1.1701960563659668,
-1.0020209550857544,
-0.28960898518562317,
-1.930840015411377,
0.17266100645065308,
-0.20383299887180328,
-3.2163939476013184,
-0.30404600501... | [
-954998
] | [
2.7125134468078613,
-9.649151802062988,
0.6456593871116638,
3.623392343521118,
12.882075309753418,
-1.246211290359497,
-5.442272186279297,
19.613842010498047,
-0.9614043831825256,
6.538161754608154,
-20.81002426147461,
0.053727179765701294,
9.186614036560059,
-10.661444664001465,
-2.6380... |
[H+:24].[H:25][C:16]1=[C:15]([C:20](=[C:19]([C:18](=[C-:17]1)[F:23])[H:22])[H:21])[O:14][C:13]([H:26])([H:27])[C:12]2=[C:11]([C:4]3=[C:3]([S:28]2)[N:2]([N:6]=[C:5]3[C:7]([F:8])([F:9])[F:10])[C:1]([H:30])([H:31])[H:32])[H:29] | [
4.320850849151611,
2.8997368812561035,
-0.5751439929008484,
3.738955020904541,
1.6638929843902588,
-0.37018701434135437,
2.438394069671631,
1.5670249462127686,
-0.1461780071258545,
2.1267080307006836,
0.07462800294160843,
0.08071400225162506,
3.387140989303589,
-0.6142290234565735,
-0.18... | [
-954680.75
] | [
9.770135879516602,
1.1051923036575317,
-160.2682647705078,
-94.78125762939453,
-72.29949951171875,
42.734622955322266,
-122.79037475585938,
-93.98202514648438,
27.31228256225586,
-51.65859603881836,
100.23646545410156,
-13.51626205444336,
-110.19747924804688,
142.01893615722656,
66.60503... |
[H:21][c:20]1[c:19]([c:18]([c:17]([c:16]([c:15]1[O:14][C:13]([H:26])([H:27])[C:12]2=[C:11]([C:4]3=[C:3]([S:28]2)[N:2]([N:6]=[C:5]3[C:7]([F:8])([F:9])[F:10])[C:1]([H:30])([H:31])[H:32])[H:29])[H:25])[H:24])[F:23])[H:22] | [
-3.7091639041900635,
-2.1909658908843994,
1.92215895652771,
-2.8680078983306885,
-1.2766309976577759,
1.0240249633789062,
-1.706624984741211,
-1.3697060346603394,
0.3404799997806549,
-1.4700289964675903,
-0.3022269904613495,
-0.3162969946861267,
-2.554075002670288,
0.41953200101852417,
-... | [
-954620.25
] | [
-112.00497436523438,
77.78791046142578,
-245.1271209716797,
-83.13221740722656,
-15.998138427734375,
78.17585754394531,
-108.56010437011719,
-93.2762680053711,
116.39319610595703,
-59.72078323364258,
125.64076232910156,
-8.396848678588867,
-180.72288513183594,
144.70704650878906,
113.562... |
[H:28][c:21]1[c:22]([c:23]([c:24]2[c:19]([c:20]1[H:29])[C:17](=[O:18])[C:16]3=[C:15]([O:25]2)[C:13](=[O:14])[N:12]([C@@:30]3([H:39])[C:31]4=[C:32]([C:33](=[C:34]([S:35]4)[H:36])[H:37])[H:38])[C:11]5=[N:10][C:9](=[C:8]([S:40]5)[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[C:41]([H:42])([H:43])[H:44])[H:26])[H:27] | [
-7.5218281745910645,
-0.23138700425624847,
-0.4400860071182251,
-8.20143985748291,
-0.9730079770088196,
-0.02847200073301792,
-7.67904806137085,
0.7401580214500427,
0.03309699892997742,
-7.674499988555908,
-0.12444999814033508,
-1.516105055809021,
-6.211191177368164,
-0.7061650156974792,
... | [
-1311981.875
] | [
-6.775765895843506,
6.32108211517334,
-3.45038104057312,
0.8062230944633484,
0.6382349729537964,
-0.37238338589668274,
-0.5510534048080444,
-2.209163188934326,
-0.9383484721183777,
-0.524721086025238,
-0.33036261796951294,
2.3254222869873047,
7.6717915534973145,
-3.2522494792938232,
1.85... |
[H:28][c:21]1[c:22]([c:23]([c:24]2[c:19]([c:20]1[H:29])[C:17](=[O:18])[C:16]3=[C:15]([O:25]2)[C:13](=[O:14])[N:12]([C@@:30]3([H:39])[C:31]4=[C:32]([C:33](=[C:34]([S:35]4)[H:36])[H:37])[H:38])[C:11]5=[N:10][C:9](=[C:8]([S:40]5)[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[C:41]([H:42])([H:43])[H:44])[H:26])[H:27] | [
6.556066989898682,
1.4794150590896606,
1.3524689674377441,
7.139317989349365,
1.5919289588928223,
0.4361110031604767,
6.3750081062316895,
2.4467599391937256,
1.8135039806365967,
7.099445819854736,
0.8231980204582214,
2.035698890686035,
5.279026985168457,
0.93647301197052,
1.0598609447479... | [
-1311982.5
] | [
10.321255683898926,
0.14400847256183624,
0.08220585435628891,
-0.7137871980667114,
0.46869340538978577,
2.3681392669677734,
0.10967658460140228,
-1.060133457183838,
-0.46167808771133423,
-0.5944627523422241,
2.004396915435791,
-1.1526334285736084,
-7.472490310668945,
0.6962014436721802,
... |
[H:28][c:21]1[c:22]([c:23]([c:24]2[c:19]([c:20]1[H:29])[C:17](=[O:18])[C:16]3=[C:15]([O:25]2)[C:13](=[O:14])[N:12]([C@@:30]3([H:39])[C:31]4=[C:32]([C:33](=[C:34]([S:35]4)[H:36])[H:37])[H:38])[C:11]5=[N:10][C:9](=[C:8]([S:40]5)[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[C:41]([H:42])([H:43])[H:44])[H:26])[H:27] | [
-7.552786827087402,
-0.7382370233535767,
0.017173999920487404,
-7.740235805511475,
-1.673501968383789,
-0.5146750211715698,
-7.696221828460693,
-0.9102849960327148,
1.0860240459442139,
-8.2180814743042,
0.04467799887061119,
-0.3377450108528137,
-6.233466148376465,
-0.28028300404548645,
-... | [
-1311987.875
] | [
-6.620339393615723,
-6.3355536460876465,
3.117398977279663,
-0.503596842288971,
2.1853461265563965,
1.1350572109222412,
-0.5806479454040527,
0.47619134187698364,
-2.3030850887298584,
0.8105146288871765,
-0.6518802046775818,
0.32734233140945435,
7.868746757507324,
3.3042643070220947,
-1.8... |
[H:14][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[O:12][H:13])[C:4](=[O:5])/[C:3](=[C:2](/[C:19]([Cl:20])([Cl:21])[Cl:22])\[N:1]([H:23])[H:24])/[H:18])[H:17])[Cl:16])[H:15] | [
-1.943755030632019,
-1.6985310316085815,
-1.249403953552246,
-1.7919529676437378,
-0.6543809771537781,
-0.4391689896583557,
-0.5700079798698425,
-0.08734799921512604,
-0.19520199298858643,
0.635994017124176,
-0.6324819922447205,
-0.7738339900970459,
0.6465989947319031,
-1.6379810571670532,... | [
-1525651.25
] | [
0.5080614686012268,
-0.5274935364723206,
1.5044902563095093,
10.089359283447266,
-4.055845737457275,
-8.37167739868164,
0.7442900538444519,
-2.7009434700012207,
-1.8313452005386353,
-7.8379807472229,
6.312192916870117,
5.066884994506836,
3.789572238922119,
-4.18877649307251,
-2.376742362... |
[H:11][C:10]1=[C:9]([N:8]2[C:4](=[C:5]([C:6](=[N:7]2)[C:16]3=[C:17]([N:18]([N:19]=[C:20]3[H:21])[C:22]([H:23])([H:24])[H:25])[C:26]([F:27])([F:28])[F:29])[H:30])[N:3]=[C:2]1[C:1]([H:31])([H:32])[H:33])[C:12]([F:13])([F:14])[Cl:15] | [
-3.9587020874023438,
-3.7120490074157715,
-0.16347800195217133,
-3.095210075378418,
-2.497206926345825,
-0.17767299711704254,
-1.8015899658203125,
-2.663628101348877,
-0.2373020052909851,
-1.0138989686965942,
-1.5957679748535156,
-0.2505140006542206,
0.3602760136127472,
-1.4329379796981812... | [
-1088167.625
] | [
-1.0266945362091064,
-1.1102546453475952,
-0.012854300439357758,
4.260678768157959,
2.031196355819702,
-0.07685424387454987,
-7.9750261306762695,
-17.580841064453125,
-0.02592560462653637,
10.955594062805176,
20.993698120117188,
0.5513451099395752,
-6.771589756011963,
2.509202003479004,
... |
[H+:48].[H:20][c:17]1[c:16]([c:15]([n:14][c:13]([c:18]1[H:19])[N+:12](=[C:23]([H:24])[H:28])[C:11]([H:29])([H:30])[C:9]([H:10])([H:31])[N:8]([c:6]2[c:5]3[c:4]([n:3][c:2]([n:7]2)[C:1]([H:54])([H:55])[H:56])[S:49][C:33](=[C:32]3[C:50]([H:51])([H:52])[H:53])[C:34](=[O:35])[N-:36][c:37]4[c:42]([c:41]([c:40]([c:39]([c:38]4[... | [
-4.310066223144531,
-2.4547789096832275,
-2.2116219997406006,
-3.221683979034424,
-1.496474027633667,
-1.7439130544662476,
-2.0298171043395996,
-1.8594720363616943,
-1.4022860527038574,
-1.2544020414352417,
-1.0554050207138062,
-1.0712920427322388,
-1.5284819602966309,
0.18692700564861298,... | [
-1374068.75
] | [
39.258541107177734,
-64.45988464355469,
57.32506561279297,
-99.13556671142578,
-30.939912796020508,
15.204630851745605,
-198.43223571777344,
-268.0889892578125,
-95.01940155029297,
192.701171875,
94.37181091308594,
55.04911804199219,
-53.428768157958984,
263.2972106933594,
43.36380004882... |
[H:47][C-:38]=[C:39]([H:46])/[C:40](=[C:41](\[H:44])/[C:42](=[C:37]=[N+:36]([H:48])[C:34](=[O:35])[C:33]1=[C:32]([c:5]2[c:6]([n:7][c:2]([n:3][c:4]2[S:49]1)[C:1]([H:54])([H:55])[H:56])[N:8]3[C:25]([C:23]([N:12]([C:11]([C:9]3([H:10])[H:31])([H:29])[H:30])[c:13]4[c:18]([c:17]([c:16]([c:15]([n:14]4)[H:22])[H:21])[H:20])[H:... | [
-1.2819960117340088,
-5.318788051605225,
-1.1303319931030273,
-1.3003859519958496,
-3.9178121089935303,
-0.7495689988136292,
-2.3901889324188232,
-3.154426097869873,
-1.103279948234558,
-2.6265909671783447,
-2.087337017059326,
-0.5396010279655457,
-1.7080750465393066,
-1.63018798828125,
... | [
-1373866.375
] | [
41.98680114746094,
-51.03731918334961,
3.3841803073883057,
-149.1917724609375,
-4.406265735626221,
-62.90256881713867,
-17.516948699951172,
-148.60748291015625,
-107.97134399414062,
-128.22775268554688,
12.095319747924805,
-78.2513198852539,
32.11104202270508,
237.28372192382812,
173.927... |
[H+:53].[H:20][c:17]1[c:16]([c:15]([n:14][c:13]([c:18]1[H:19])[N:12]2[C:23]([C:25]([N:8]([C:9]([C:11]2([H:29])[H:30])([H:10])[H:31])[c:6]3[c:5]4[c:4]([n:3][c:2]([n:7]3)[C:1]([H:54])([H:55])[H:56])[S:49][C-:33]([C:32]4=[C:50]([H:51])[H:52])[C:34](=[O:35])[N:36]([H:48])[c:37]5[c:42]([c:41]([c:40]([c:39]([c:38]5[H:47])[H:... | [
4.411217212677002,
2.51100492477417,
2.2825698852539062,
3.5290610790252686,
1.5144530534744263,
1.6656060218811035,
2.340040922164917,
2.066291093826294,
1.2925690412521362,
1.3615679740905762,
1.007917046546936,
0.9731259942054749,
1.5883419513702393,
-0.5213220119476318,
0.79437202215... | [
-1374048.5
] | [
32.335262298583984,
-18.149770736694336,
86.01464080810547,
-111.09032440185547,
-50.162471771240234,
15.40379524230957,
-53.724308013916016,
-98.5716781616211,
-28.411861419677734,
45.8205680847168,
25.465675354003906,
-13.61335277557373,
-45.91214370727539,
175.43344116210938,
35.10526... |
[H:20][c:17]1[c:16]([c:15]([n:14][c:13]([c:18]1[H:19])[N:12]2[C:23]([C:25]([N:8]([C:9]([C:11]2([H:29])[H:30])([H:10])[H:31])[c:6]3[c:5]4[c:4]([n:3][c:2]([n:7]3)[C:1]([H:54])([H:55])[H:56])[S:49][C:33](=[C:32]4[C:50]([H:51])([H:52])[H:53])[C:34](=[O:35])[N:36]([H:48])[c:37]5[c:42]([c:41]([c:40]([c:39]([c:38]5[H:47])[H:4... | [
2.4353280067443848,
4.992735862731934,
0.41199299693107605,
1.792950987815857,
3.658561944961548,
0.24302199482917786,
0.558243989944458,
3.5109639167785645,
0.6991959810256958,
-0.02491299994289875,
2.3712620735168457,
0.37514200806617737,
0.5762850046157837,
1.3110899925231934,
-0.3330... | [
-1374610.25
] | [
0.8669703602790833,
0.16918939352035522,
0.5339491367340088,
-7.561417579650879,
-1.8501962423324585,
6.146810054779053,
-5.258041858673096,
13.173469543457031,
6.071274280548096,
2.7857022285461426,
-10.688776969909668,
-5.865133762359619,
0.8744967579841614,
14.502336502075195,
10.4468... |
[H:20][c:17]1[c:16]([c:15]([n:14][c:13]([c:18]1[H:19])[N:12]2[C:23]([C:25]([N:8]([C:9]([C:11]2([H:29])[H:30])([H:10])[H:31])[c:6]3[c:5]4[c:4]([n:3][c:2]([n:7]3)[C:1]([H:54])([H:55])[H:56])[S:49][C:33](=[C:32]4[C:50]([H:51])([H:52])[H:53])[C:34](=[O:35])[N:36]([H:48])[c:37]5[c:42]([c:41]([c:40]([c:39]([c:38]5[H:47])[H:4... | [
-1.857174038887024,
-3.7606589794158936,
-0.9985460042953491,
-1.5661770105361938,
-2.308990001678467,
-0.817799985408783,
-0.5513929724693298,
-1.9818830490112305,
-0.03394399955868721,
-0.23132799565792084,
-0.699766993522644,
-0.041297998279333115,
-0.9151840209960938,
0.309915006160736... | [
-1374608.75
] | [
-0.7326322793960571,
0.5845433473587036,
-0.32594308257102966,
6.874783039093018,
1.9242223501205444,
7.158744812011719,
5.905793190002441,
-13.963581085205078,
3.8753674030303955,
-2.1802103519439697,
12.111794471740723,
-4.743673324584961,
0.7666440010070801,
-15.516548156738281,
5.690... |
[H:20][c:17]1[c:16]([c:15]([n:14][c:13]([c:18]1[H:19])[N:12]2[C:23]([C:25]([N:8]([C:9]([C:11]2([H:29])[H:30])([H:10])[H:31])[c:6]3[c:5]4[c:4]([n:3][c:2]([n:7]3)[C:1]([H:54])([H:55])[H:56])[S:49][C:33](=[C:32]4[C:50]([H:51])([H:52])[H:53])[C:34](=[O:35])[N:36]([H:48])[c:37]5[c:42]([c:41]([c:40]([c:39]([c:38]5[H:47])[H:4... | [
2.5557808876037598,
5.03760290145874,
0.1305519938468933,
1.90824294090271,
3.6971919536590576,
0.050342001020908356,
0.6571840047836304,
3.5958759784698486,
0.47162899374961853,
0.07994899898767471,
2.430130958557129,
0.24025599658489227,
0.7046589851379395,
1.3068289756774902,
-0.33619... | [
-1374612.25
] | [
0.6476325988769531,
0.3730320334434509,
0.5581066608428955,
-8.486922264099121,
-0.17842219769954681,
6.023474216461182,
-4.867438316345215,
13.543840408325195,
4.505151271820068,
2.8855531215667725,
-11.592937469482422,
-4.64145040512085,
1.3356139659881592,
15.806143760681152,
8.963431... |
[H:20][c:17]1[c:16]([c:15]([n:14][c:13]([c:18]1[H:19])[N:12]2[C:23]([C:25]([N:8]([C:9]([C:11]2([H:29])[H:30])([H:10])[H:31])[c:6]3[c:5]4[c:4]([n:3][c:2]([n:7]3)[C:1]([H:54])([H:55])[H:56])[S:49][C:33](=[C:32]4[C:50]([H:51])([H:52])[H:53])[C:34](=[O:35])[N:36]([H:48])[c:37]5[c:42]([c:41]([c:40]([c:39]([c:38]5[H:47])[H:4... | [
2.45147705078125,
5.205667972564697,
-0.26525700092315674,
1.839874029159546,
3.8478360176086426,
-0.20319700241088867,
0.5815560221672058,
3.724139928817749,
-0.5950160026550293,
0.03978300094604492,
2.539994955062866,
-0.37340500950813293,
0.7059109807014465,
1.4203710556030273,
0.1636... | [
-1374612
] | [
0.4961380362510681,
0.3405405282974243,
-0.9278729557991028,
-8.417960166931152,
-0.413381963968277,
-5.493964672088623,
-5.736542224884033,
13.302794456481934,
-4.057950973510742,
3.4060444831848145,
-11.578241348266602,
4.4061150550842285,
0.8076603412628174,
15.522063255310059,
-8.763... |
[H+:41].[H:18][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:17])[Cl:16])[H:15])[C:8]2=[C:7]([C:6](=[C:5]([O:20]2)/[C:4](=[C:3]\3/[C:24](=[O:25])[N:26]=[C:27]4[N:28](/[C:2]3=[N:1]\[H:44])[C:29](=[C:30]([S:31]4)[H:32])[C:33]5=[C:34]([C:35](=[C-:36][C:37](=[C:38]5[H:39])[H:40])[H:42])[H:43])/[H:23])[H:22])[H:21])[H:19] | [
-1.742442011833191,
-0.44050100445747375,
1.4333460330963135,
-2.048590898513794,
0.4695819914340973,
0.5854690074920654,
-1.2569999694824219,
1.7620060443878174,
0.2879050076007843,
-0.0060800001956522465,
1.726902961730957,
0.24757400155067444,
0.9861379861831665,
0.6039400100708008,
0... | [
-1290889.75
] | [
-79.15555572509766,
-39.59682846069336,
-31.33143424987793,
-4.2683024406433105,
38.67659378051758,
23.81526756286621,
-188.8190460205078,
-46.22539138793945,
43.664451599121094,
134.75071716308594,
50.54328155517578,
-19.406906127929688,
-79.51274871826172,
130.50343322753906,
57.433807... |
[H:41][c:36]1[c:37]([c:38]([c:33]([c:34]([c:35]1[H:42])[H:43])[C:29]2=[C:30]([S:31][C:27]3=[N:26][C:24](=[O:25])[C:3](=[C:4]([H:23])[C:5]4=[C:6]([C:7](=[C:8]([O:20]4)[c:9]5[c:10]([c:11]([c:12]([c:13]([c:14]5[H:15])[Cl:16])[H:17])[H:18])[H:19])[H:21])[H:22])/[C:2](=[N:1]/[H:44])/[N:28]23)[H:32])[H:39])[H:40] | [
-1.0721909999847412,
-0.31940901279449463,
-1.4304529428482056,
-1.9455260038375854,
-0.6260079741477966,
-0.5775020122528076,
-2.167546033859253,
-2.021919012069702,
-0.2204820066690445,
-1.209663987159729,
-2.9783499240875244,
-0.25058498978614807,
0.20310300588607788,
-2.814779043197632... | [
-1291406.125
] | [
7.794073104858398,
-0.8399052023887634,
-8.706865310668945,
1.7419129610061646,
7.47920560836792,
-11.033408164978027,
4.206489086151123,
-22.503141403198242,
8.617154121398926,
-14.217719078063965,
15.405924797058105,
1.4515255689620972,
16.331937789916992,
-23.23903465270996,
-10.64981... |
[H:24][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:25])[H:26])[C:15]([H:27])([H:28])[N+:12]([H:13])([H:14])[c:5]2[c:4]3[c:9]([n:8][c:7]([n:6]2)[H:11])[S:10][C:2](=[C:3]3[H:29])[C:1]([H:30])([H:31])[H:32])[H:22])[H:23] | [
3.4341039657592773,
3.1612260341644287,
0.03144500032067299,
3.066545009613037,
1.7496329545974731,
-0.07407999783754349,
1.8027490377426147,
1.4035719633102417,
-0.29704898595809937,
1.603790044784546,
-0.13139499723911285,
-0.25028398633003235,
0.5554249882698059,
-1.2074439525604248,
... | [
-692565.3125
] | [
-2.090437650680542,
47.28611373901367,
-98.80762481689453,
-21.96934700012207,
11.484046936035156,
1.073087453842163,
-136.37501525878906,
-69.85282135009766,
-4.9154534339904785,
-115.8482894897461,
48.063133239746094,
-49.0414924621582,
16.926280975341797,
160.0744171142578,
42.3737068... |
[H:24][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:25])[H:26])[C:15]([H:27])([H:28])[N+:12]([H:13])([H:14])[c:5]2[c:4]3[c:9]([n:8][c:7]([n:6]2)[H:11])[S:10][C:2](=[C:3]3[H:29])[C:1]([H:30])([H:31])[H:32])[H:22])[H:23] | [
1.6170259714126587,
3.494368076324463,
-0.18755899369716644,
1.8889349699020386,
2.017086982727051,
-0.2077450007200241,
0.9273250102996826,
1.1664949655532837,
-0.3342440128326416,
1.3402639627456665,
-0.27010101079940796,
-0.22382999956607819,
0.7768239974975586,
-1.6948920488357544,
-... | [
-692607.4375
] | [
-22.261341094970703,
25.384096145629883,
-112.90028381347656,
-9.136167526245117,
86.2015151977539,
2.188333034515381,
-189.80747985839844,
-123.91507720947266,
-4.794556617736816,
-101.04497528076172,
-11.077000617980957,
-41.604068756103516,
-24.150253295898438,
219.46900939941406,
25.... |
[H:13][c:12]1[c:11]([c:10]([c:9]([c:8]([c:7]1[C:5](=[O:6])[O:4][N:3]=[C:2]([C:18]2=[N:19][O:20][N:21]=[C:22]2[N:23]([H:24])[H:25])[N:1]([H:26])[H:27])[H:17])[H:16])[F:15])[H:14] | [
-2.6471590995788574,
-2.2763190269470215,
-0.16063299775123596,
-1.8474260568618774,
-1.1489369869232178,
-0.09571900218725204,
-0.5605149865150452,
-0.9319869875907898,
-0.04602900147438049,
0.014159999787807465,
-2.2973430156707764,
-0.11551299691200256,
1.3281619548797607,
-2.4077520370... | [
-617992.75
] | [
114.6217269897461,
-88.89506530761719,
-8.299613952636719,
-68.25851440429688,
0.3995778262615204,
9.452404022216797,
-39.94755935668945,
-53.00109100341797,
-3.9704668521881104,
-81.27301788330078,
6.6082329750061035,
-27.179698944091797,
-40.82286834716797,
204.52891540527344,
67.32627... |
[H:14][c:11]1[c:10]([c:9]([c:8]([c:7]([c:12]1[H:13])[C:5](=[O:6])[O:4][N:3]=[C:2]([C:18]2=[N:19][O:20][N:21]=[C:22]2[N:23]([H:24])[H:25])[N:1]([H:26])[H:27])[F:17])[H:16])[H:15] | [
-3.4552199840545654,
-1.7442560195922852,
-0.3975760042667389,
-2.1163039207458496,
-1.4080380201339722,
-0.0639680027961731,
-1.157228946685791,
-2.1543500423431396,
-0.2127539962530136,
0.029678000137209892,
-1.8261439800262451,
0.10647600144147873,
0.5025209784507751,
-0.993543982505798... | [
-617872.4375
] | [
75.55033874511719,
-152.04002380371094,
-55.27117156982422,
-117.03630065917969,
40.83735656738281,
27.482288360595703,
-98.04778289794922,
-127.46887969970703,
-37.00914001464844,
46.95564651489258,
-19.77970314025879,
40.13054275512695,
78.36611938476562,
40.064903259277344,
119.554412... |
[H:14][c:11]1[c:10]([c:9]([c:8]([c:7]([c:12]1[H:13])[C:5](=[O:6])[O:4][N:3]=[C:2]([C:18]2=[N:19][O:20][N:21]=[C:22]2[N:23]([H:24])[H:25])[N:1]([H:26])[H:27])[F:17])[H:16])[H:15] | [
-3.5277819633483887,
-1.9255989789962769,
-0.31564900279045105,
-2.313035011291504,
-1.3945399522781372,
-0.05376400053501129,
-1.311776041984558,
-2.1924920082092285,
0.058667998760938644,
-0.04773499816656113,
-1.6303520202636719,
0.3135960102081299,
0.45832398533821106,
-0.7829970121383... | [
-618184.5
] | [
-6.083674430847168,
-4.906801700592041,
-0.44596120715141296,
11.15792179107666,
8.318061828613281,
2.6422927379608154,
-6.9410719871521,
-19.717805862426758,
-7.243656635284424,
-7.3643293380737305,
6.303683757781982,
13.205272674560547,
-0.13223208487033844,
7.688154697418213,
-15.8983... |
[H:14][c:11]1[c:10]([c:9]([c:8]([c:7]([c:12]1[H:13])[C:5](=[O:6])[O:4][N:3]=[C:2]([C:18]2=[N:19][O:20][N:21]=[C:22]2[N:23]([H:24])[H:25])[N:1]([H:26])[H:27])[F:17])[H:16])[H:15] | [
-3.4358370304107666,
-1.937072992324829,
-0.1250319927930832,
-2.1408510208129883,
-1.337501049041748,
-0.032809000462293625,
-1.0989880561828613,
-1.9666039943695068,
0.15563200414180756,
0.03424999862909317,
-1.4403589963912964,
0.3140909969806671,
0.4737820029258728,
-0.895717978477478,... | [
-617983.9375
] | [
16.961307525634766,
-98.6346206665039,
-29.75508689880371,
-108.50977325439453,
20.322036743164062,
-5.093886375427246,
-104.54009246826172,
-141.21261596679688,
6.9394307136535645,
73.25409698486328,
27.43310546875,
16.066879272460938,
109.4059829711914,
3.629345178604126,
226.819793701... |
[H:14][c:11]1[c:10]([c:9]([c:8]([c:7]([c:12]1[H:13])[C:5](=[O:6])[O:4][N:3]=[C:2]([C:18]2=[N:19][O:20][N:21]=[C:22]2[N:23]([H:24])[H:25])[N:1]([H:26])[H:27])[F:17])[H:16])[H:15] | [
1.5252629518508911,
2.369112968444824,
-1.0221790075302124,
1.4141570329666138,
1.1453380584716797,
-0.45722800493240356,
0.2292640060186386,
0.6922500133514404,
-0.24812699854373932,
0.17331500351428986,
-0.6081500053405762,
0.29436901211738586,
-1.0581409931182861,
-1.1115440130233765,
... | [
-618183.5
] | [
-0.2509493827819824,
7.775749683380127,
-4.621456623077393,
-7.104339122772217,
-14.920647621154785,
6.3713226318359375,
-10.854471206665039,
7.645795822143555,
-8.174920082092285,
27.3199520111084,
5.523011207580566,
0.8985950350761414,
-12.294639587402344,
-5.24171781539917,
1.35403573... |
[H+:13].[H:14][C:11]1=[C-:12][C:7](=[C:8]([C:9](=[C:10]1[H:15])[H:16])[F:17])[C:5](=[O:6])[O:4]/[N:3]=[C:2](\[C:18]2=[N:19][O:20][N:21]=[C:22]2[N:23]([H:24])[H:25])/[N:1]([H:26])[H:27] | [
3.3770880699157715,
1.9369499683380127,
-0.21251900494098663,
2.274595022201538,
1.3970199823379517,
0.026393000036478043,
1.2329879999160767,
2.212506055831909,
-0.17264500260353088,
-0.11456099897623062,
1.4874720573425293,
0.012903000228106976,
-0.4324670135974884,
0.2547740042209625,
... | [
-617861.0625
] | [
135.41583251953125,
-203.822265625,
65.75315856933594,
-199.64157104492188,
-27.486858367919922,
33.8414421081543,
-25.1254940032959,
-74.87287139892578,
2.0502631664276123,
32.779571533203125,
1.377896785736084,
-18.863014221191406,
-492.328369140625,
381.87457275390625,
495.06674194335... |
[H+:13].[H:14][C:11]1=[C-:12][C:7](=[C:8]([C:9](=[C:10]1[F:15])[H:16])[H:17])[C:5](=[O:6])[O:4]/[N:3]=[C:2](/[C:18]2=[N:19][O:20][N:21]=[C:22]2[N:23]([H:24])[H:25])\[N:1]([H:26])[H:27] | [
1.7521729469299316,
1.751389980316162,
0.8039320111274719,
2.126960039138794,
0.5069050192832947,
0.2515049874782562,
1.3581030368804932,
-0.3785479962825775,
-0.0604729987680912,
-0.14082199335098267,
-0.47464001178741455,
0.05063899978995323,
-0.9581220149993896,
0.3973290026187897,
-0... | [
-617927.9375
] | [
48.843265533447266,
-23.769132614135742,
-14.94249439239502,
-173.198486328125,
198.03175354003906,
85.17771911621094,
-116.77285766601562,
-144.330810546875,
-68.48165130615234,
56.97349548339844,
-29.181659698486328,
9.646700859069824,
-49.401695251464844,
84.86492919921875,
81.6902770... |
[H:14][c:11]1[c:10]([c:9]([c:8]([c:7]([c:12]1[H:13])[C:5](=[O:6])[O:4][N:3]=[C:2]([C:18]2=[N:19][O:20][N:21]=[C:22]2[N:23]([H:24])[H:25])[N:1]([H:26])[H:27])[F:17])[H:16])[H:15] | [
3.2242000102996826,
2.286875009536743,
0.3709940016269684,
2.206043004989624,
1.404407024383545,
0.2353460043668747,
1.0226110219955444,
1.8031359910964966,
0.5180439949035645,
-0.01826000027358532,
0.8493120074272156,
0.3917669951915741,
-1.1799520254135132,
1.4228839874267578,
0.017942... | [
-618185.5625
] | [
5.742247104644775,
6.6525187492370605,
2.719008207321167,
-13.772268295288086,
-12.707286834716797,
-3.463735818862915,
-7.176520347595215,
20.469640731811523,
6.924023151397705,
26.211559295654297,
-12.304508209228516,
-1.245241403579712,
-4.243631362915039,
18.191448211669922,
-5.46240... |
[H:32][c:25]1[c:26]([c:27]([c:28]2[c:23]([c:24]1[H:33])[C:22](=[C:21]([S:29]2)[C:19](=[O:20])[N:18]([H:35])[C:17]([H:36])([H:37])[C:15](=[O:16])[O:14][C:11]([H:12])([H:13])[C:9](=[O:10])[N:8]([C@@:38]3([C:46]([C:45]([S:42](=[O:43])(=[O:44])[C:39]3([H:40])[H:41])([H:49])[H:50])([H:47])[H:48])[H:51])[C@@:7]([H:52])([C:53... | [
-3.937596082687378,
-0.6760370135307312,
-2.7366559505462646,
-3.700683116912842,
-0.5900769829750061,
-3.899113893508911,
-2.893899917602539,
-0.9351450204849243,
-2.417573928833008,
-4.3560872077941895,
0.6292030215263367,
-2.25052809715271,
-3.6981449127197266,
1.2650330066680908,
-2.... | [
-1651398.875
] | [
9.627840995788574,
-62.04314041137695,
-92.6423110961914,
-17.1978702545166,
-3.028902292251587,
45.500205993652344,
-28.687210083007812,
-9.429612159729004,
10.543610572814941,
-133.28900146484375,
-49.6962776184082,
60.078826904296875,
36.976871490478516,
64.56002044677734,
-0.14336457... |
[H:32][c:25]1[c:26]([c:27]([c:28]2[c:23]([c:24]1[H:33])[C:22](=[C:21]([S:29]2)[C:19](=[O:20])[N:18]([H:35])[C:17]([H:36])([H:37])[C:15](=[O:16])[O:14][C:11]([H:12])([H:13])[C:9](=[O:10])[N:8]([C@@:38]3([C:46]([C:45]([S:42](=[O:43])(=[O:44])[C:39]3([H:40])[H:41])([H:49])[H:50])([H:47])[H:48])[H:51])[C@@:7]([H:52])([C:53... | [
-6.193386077880859,
-1.1590559482574463,
-1.7062560319900513,
-6.465362071990967,
-0.13046500086784363,
-1.4807310104370117,
-5.934704780578613,
-1.2234139442443848,
-2.7594869136810303,
-5.035024166107178,
-1.6160099506378174,
-0.8270589709281921,
-5.354896068572998,
-1.598093032836914,
... | [
-1652104.125
] | [
3.344578504562378,
-4.129400253295898,
2.0321972370147705,
-1.4589167833328247,
3.051482677459717,
-0.04313305392861366,
-1.0021883249282837,
0.5628712773323059,
-3.3567404747009277,
-0.8234388828277588,
7.351284027099609,
-2.2940502166748047,
0.8225791454315186,
-1.0860674381256104,
0.3... |
[H:32][c:25]1[c:26]([c:27]([c:28]2[c:23]([c:24]1[H:33])[C:22](=[C:21]([S:29]2)[C:19](=[O:20])[N:18]([H:35])[C:17]([H:36])([H:37])[C:15](=[O:16])[O:14][C:11]([H:12])([H:13])[C:9](=[O:10])[N:8]([C@@:38]3([C:46]([C:45]([S:42](=[O:43])(=[O:44])[C:39]3([H:40])[H:41])([H:49])[H:50])([H:47])[H:48])[H:51])[C@@:7]([H:52])([C:53... | [
-5.269435882568359,
-2.550405979156494,
2.1171000003814697,
-5.769843101501465,
-1.6552619934082031,
2.004472017288208,
-5.612660884857178,
-3.194390058517456,
1.344660997390747,
-3.8270890712738037,
-2.286076068878174,
1.5950740575790405,
-3.412868022918701,
-1.747418999671936,
2.196052... | [
-1651458.625
] | [
45.7819938659668,
21.95797348022461,
-118.9444808959961,
-34.018882751464844,
42.353580474853516,
7.838957786560059,
-25.573673248291016,
-17.90812873840332,
-9.602334976196289,
-119.10810852050781,
-214.38050842285156,
33.83786392211914,
115.40669250488281,
146.67083740234375,
161.54602... |
[H:32][c:25]1[c:26]([c:27]([c:28]2[c:23]([c:24]1[H:33])[C:22](=[C:21]([S:29]2)[C:19](=[O:20])[N:18]([H:35])[C:17]([H:36])([H:37])[C:15](=[O:16])[O:14][C:11]([H:12])([H:13])[C:9](=[O:10])[N:8]([C@@:38]3([C:46]([C:45]([S:42](=[O:43])(=[O:44])[C:39]3([H:40])[H:41])([H:49])[H:50])([H:47])[H:48])[H:51])[C@@:7]([H:52])([C:53... | [
-4.402186870574951,
-3.30637788772583,
0.07235299795866013,
-5.163322925567627,
-2.654902935028076,
-0.0012240000069141388,
-4.654820919036865,
-4.240396022796631,
-0.08118800073862076,
-3.511141061782837,
-3.0388760566711426,
-1.2426520586013794,
-2.7514760494232178,
-3.9339160919189453,
... | [
-1651499.125
] | [
-8.394613265991211,
7.342640399932861,
-211.67031860351562,
-67.30841064453125,
47.39121627807617,
1.0852444171905518,
-49.16571807861328,
-110.00174713134766,
-2.8627736568450928,
-33.041900634765625,
-93.84432220458984,
35.19445037841797,
-24.281082153320312,
51.410831451416016,
16.596... |
[H:32][c:25]1[c:26]([c:27]([c:28]2[c:23]([c:24]1[H:33])[C:22](=[C:21]([S:29]2)[C:19](=[O:20])[N:18]([H:35])[C:17]([H:36])([H:37])[C:15](=[O:16])[O:14][C:11]([H:12])([H:13])[C:9](=[O:10])[N:8]([C@@:38]3([C:46]([C:45]([S:42](=[O:43])(=[O:44])[C:39]3([H:40])[H:41])([H:49])[H:50])([H:47])[H:48])[H:51])[C@@:7]([H:52])([C:53... | [
-6.316472053527832,
-0.2056560069322586,
1.415457010269165,
-6.508440017700195,
0.4844779968261719,
2.2321441173553467,
-7.162117004394531,
-0.16637000441551208,
0.7339980006217957,
-5.03557014465332,
0.1618269979953766,
0.675620973110199,
-4.918245792388916,
-0.4986709952354431,
-0.1866... | [
-1652109.875
] | [
3.263028383255005,
3.387261152267456,
-3.3982512950897217,
-2.073697328567505,
0.9463350176811218,
2.8031256198883057,
-2.8519814014434814,
-0.39281150698661804,
0.2501382827758789,
0.3385910391807556,
-6.434757232666016,
6.18783712387085,
0.8660964369773865,
0.9324146509170532,
-1.24004... |
[H:32][c:25]1[c:26]([c:27]([c:28]2[c:23]([c:24]1[H:33])[C:22](=[C:21]([S:29]2)[C:19](=[O:20])[N:18]([H:35])[C:17]([H:36])([H:37])[C:15](=[O:16])[O:14][C:11]([H:12])([H:13])[C:9](=[O:10])[N:8]([C@@:38]3([C:46]([C:45]([S:42](=[O:43])(=[O:44])[C:39]3([H:40])[H:41])([H:49])[H:50])([H:47])[H:48])[H:51])[C@@:7]([H:52])([C:53... | [
5.811038970947266,
0.14115799963474274,
2.767133951187134,
6.407093048095703,
-0.7408279776573181,
2.2564280033111572,
6.558071136474609,
1.0975170135498047,
2.5044240951538086,
4.447226047515869,
0.31731298565864563,
2.0180420875549316,
3.7737059593200684,
-0.6766729950904846,
2.1341629... | [
-1651498.5
] | [
72.2387466430664,
40.693580627441406,
-217.93368530273438,
-28.56804084777832,
34.75270080566406,
25.214500427246094,
-49.67283248901367,
-54.50752258300781,
30.92721939086914,
-54.06905746459961,
-54.57173538208008,
162.1575469970703,
27.26001739501953,
39.73527526855469,
25.49990272521... |
[H:32][c:25]1[c:26]([c:27]([c:28]2[c:23]([c:24]1[H:33])[C:22](=[C:21]([S:29]2)[C:19](=[O:20])[N:18]([H:35])[C:17]([H:36])([H:37])[C:15](=[O:16])[O:14][C:11]([H:12])([H:13])[C:9](=[O:10])[N:8]([C@@:38]3([C:46]([C:45]([S:42](=[O:43])(=[O:44])[C:39]3([H:40])[H:41])([H:49])[H:50])([H:47])[H:48])[H:51])[C@@:7]([H:52])([C:53... | [
-5.6820597648620605,
-2.010063886642456,
-0.09686700254678726,
-5.614378929138184,
-2.0853679180145264,
-1.2685710191726685,
-6.19271183013916,
-2.714085102081299,
0.20082500576972961,
-4.2467169761657715,
-2.1788508892059326,
0.29899799823760986,
-4.283555030822754,
-2.35367488861084,
1... | [
-1651571.75
] | [
125.15377044677734,
104.69091796875,
-166.58984375,
-16.823453903198242,
0.8046969771385193,
43.224945068359375,
-122.53118133544922,
-166.92066955566406,
69.23129272460938,
-96.6524887084961,
-93.08598327636719,
-17.816137313842773,
0.20264969766139984,
-10.00791072845459,
126.822669982... |
[H:32][c:25]1[c:26]([c:27]([c:28]2[c:23]([c:24]1[H:33])[C:22](=[C:21]([S:29]2)[C:19](=[O:20])[N:18]([H:35])[C:17]([H:36])([H:37])[C:15](=[O:16])[O:14][C:11]([H:12])([H:13])[C:9](=[O:10])[N:8]([C@@:38]3([C:46]([C:45]([S:42](=[O:43])(=[O:44])[C:39]3([H:40])[H:41])([H:49])[H:50])([H:47])[H:48])[H:51])[C@@:7]([H:52])([C:53... | [
-4.730498790740967,
-2.471158981323242,
0.5993009805679321,
-4.029897212982178,
-1.8966970443725586,
1.2069369554519653,
-5.3806891441345215,
-1.7292530536651611,
0.05926999822258949,
-3.854382038116455,
-3.104919910430908,
-0.6091660261154175,
-3.2225279808044434,
-4.003899097442627,
-0... | [
-1651522.875
] | [
9.627525329589844,
-17.588726043701172,
-56.23747253417969,
-10.920729637145996,
-9.405237197875977,
15.50527572631836,
5.654996871948242,
-17.75005531311035,
18.65317153930664,
-129.04629516601562,
-166.09536743164062,
113.405029296875,
-9.502098083496094,
28.459436416625977,
4.81251001... |
[H:23][C:11]1=[C:12]([C:13](=[O:14])[N:15]([C:16](=[O:17])[N:10]1[C@:9]([H:24])([C:25]([Cl:26])([Cl:27])[Cl:28])[N:8]([H:29])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:30])([H:31])[H:32])[H:18])[C:19]([H:20])([H:21])[H:22] | [
-5.366191864013672,
-1.560716986656189,
-0.34885600209236145,
-4.127923965454102,
-2.535301923751831,
-0.13196299970149994,
-3.7892680168151855,
-2.9319839477539062,
-1.0721490383148193,
-4.525603771209717,
-3.3018410205841064,
0.585436999797821,
-3.1416330337524414,
-2.0286710262298584,
... | [
-1401667.75
] | [
17.19293212890625,
3.9182136058807373,
-104.56764221191406,
-281.88140869140625,
-132.21505737304688,
-101.69305419921875,
-28.51150894165039,
-27.410261154174805,
-23.72290802001953,
12.927606582641602,
4.1112060546875,
-18.894729614257812,
163.6842498779297,
67.74849700927734,
332.2870... |
[H:23][C:11]1=[C:12]([C:13](=[O:14])[N:15]([C:16](=[O:17])[N:10]1[C@:9]([H:24])([C:25]([Cl:26])([Cl:27])[Cl:28])[N:8]([H:29])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:30])([H:31])[H:32])[H:18])[C:19]([H:20])([H:21])[H:22] | [
-4.290134906768799,
-3.4570059776306152,
-0.16825999319553375,
-4.528564929962158,
-2.011881113052368,
0.241130992770195,
-5.232831954956055,
-1.9453610181808472,
1.0722960233688354,
-4.897718906402588,
-1.4321589469909668,
-0.6103230118751526,
-3.330454111099243,
-1.3983139991760254,
0.... | [
-1401954.125
] | [
2.920501708984375,
8.824281692504883,
2.9943950176239014,
-7.57853364944458,
-5.585313320159912,
-7.1738128662109375,
1.862061619758606,
0.973717987537384,
-2.6894562244415283,
0.19787439703941345,
-0.8237044811248779,
4.3891801834106445,
2.9677364826202393,
0.690616250038147,
5.39047193... |
[H+:22].[H:23][C:11]1=[C:12]([C:13](=[O:14])[N:15]([C:16](=[O:17])[N:10]1[C@:9]([H:24])([C:25]([Cl:26])([Cl:27])[Cl:28])[N:8]([H:29])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:30])([H:31])[H:32])[H:18])[C-:19]([H:20])[H:21] | [
-5.4508137702941895,
-2.349647045135498,
0.7345349788665771,
-4.239281177520752,
-2.2471320629119873,
-0.3826789855957031,
-4.525966167449951,
-1.5097830295562744,
-1.2467679977416992,
-4.060688018798828,
-3.2548630237579346,
-0.7976049780845642,
-3.216533899307251,
-1.840770959854126,
0... | [
-1401614.875
] | [
-48.39595031738281,
156.81982421875,
-198.51832580566406,
-286.18267822265625,
-81.17169952392578,
-118.04995727539062,
-6.076920032501221,
-39.36910629272461,
27.850643157958984,
-13.995361328125,
2.284252882003784,
-7.8758864402771,
143.8483428955078,
14.243117332458496,
314.1189575195... |
[H:14][c:7]1[c:8]([c:9]([c:10]([c:5]([c:6]1[H:15])[N:4]([H:16])[S:2](=[O:1])(=[O:3])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:27])[H:26])[F:25])[H:24])[H:23])[Cl:11])[H:12])[H:13] | [
0.6018589735031128,
2.7096080780029297,
1.6175559759140015,
0.613681972026825,
1.968045949935913,
0.3914540112018585,
0.7899969816207886,
2.694391965866089,
-0.8222500085830688,
1.8784379959106445,
0.8498550057411194,
0.6276670098304749,
1.752539038658142,
-0.5202720165252686,
0.42770901... | [
-1020423.5
] | [
0.49829861521720886,
-0.8560086488723755,
8.012438774108887,
-2.1109025478363037,
-1.2863727807998657,
6.660821914672852,
-3.863550901412964,
-2.9142262935638428,
-2.324403762817383,
-7.352516174316406,
18.177600860595703,
-0.5362330079078674,
-2.9014835357666016,
-16.290605545043945,
-9... |
[H:14][c:7]1[c:8]([c:9]([c:10]([c:5]([c:6]1[H:15])[N:4]([H:16])[S:2](=[O:1])(=[O:3])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:27])[H:26])[F:25])[H:24])[H:23])[Cl:11])[H:12])[H:13] | [
-0.07884100079536438,
-1.5427720546722412,
1.6497689485549927,
0.3862079977989197,
-1.3651050329208374,
0.18904200196266174,
0.3156780004501343,
-2.386559009552002,
-0.7155669927597046,
-0.6373909711837769,
-0.12854300439357758,
-0.49613699316978455,
-2.0476651191711426,
-0.284033000469207... | [
-1020172.125
] | [
44.59754180908203,
11.178752899169922,
-108.51158905029297,
-161.46990966796875,
41.59205627441406,
171.65333557128906,
-11.307595252990723,
-105.32575225830078,
-73.78766632080078,
20.506507873535156,
-35.207576751708984,
-4.565719127655029,
-31.547901153564453,
137.36892700195312,
68.8... |
[H:14][c:7]1[c:8]([c:9]([c:10]([c:5]([c:6]1[H:15])[N:4]([H:16])[S:2](=[O:1])(=[O:3])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:27])[H:26])[F:25])[H:24])[H:23])[Cl:11])[H:12])[H:13] | [
-0.17268900573253632,
-2.9002490043640137,
0.13304300606250763,
0.1979610025882721,
-1.5359890460968018,
0.3524639904499054,
0.7566189765930176,
-1.1088600158691406,
1.6054610013961792,
1.1420619487762451,
-1.048656940460205,
-0.9163640141487122,
2.226267099380493,
-0.4032280147075653,
-... | [
-1020235.0625
] | [
26.36922264099121,
-12.853262901306152,
-10.529460906982422,
-75.7154312133789,
11.03348445892334,
42.9592399597168,
-2.886112928390503,
-4.217526912689209,
-20.65460968017578,
-141.01516723632812,
11.916050910949707,
26.399906158447266,
-45.143898010253906,
234.26023864746094,
141.58534... |
[H:28][c:18]1[c:19]([c:20]([c:21]([c:16]([c:17]1[H:29])[C:14](=[O:15])[O:13][C:4]2=[C:5]([C:6](=[O:7])[N:8]([C:2](=[C:3]2[H:30])[C:1]([H:31])([H:32])[H:33])[H:9])[N+:10](=[O:11])[O-:12])[C:22]([F:23])([F:24])[F:25])[H:26])[H:27] | [
-3.3536601066589355,
-3.6142399311065674,
-0.026505999267101288,
-3.0668649673461914,
-2.1535470485687256,
-0.034085001796483994,
-1.800004005432129,
-1.6390650272369385,
-0.07323300093412399,
-1.6311650276184082,
-0.24066199362277985,
-0.07887899875640869,
-2.7239298820495605,
0.601447999... | [
-830924.9375
] | [
-1.3340260982513428,
-0.939005434513092,
0.1536373496055603,
16.131702423095703,
5.07084846496582,
-1.7639230489730835,
-3.196380615234375,
-6.116647720336914,
-1.1092976331710815,
-11.583759307861328,
8.238969802856445,
2.9442381858825684,
6.952289581298828,
-18.068359375,
0.11127389222... |
[H:28][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:27])[C:23]([F:24])([F:25])[F:26])[H:22])[C:14](=[O:15])[O:13][C:4]2=[C:5]([C:6](=[O:7])[N:8]([C:2](=[C:3]2[H:30])[C:1]([H:31])([H:32])[H:33])[H:9])[N+:10](=[O:11])[O-:12])[H:29] | [
-5.36998987197876,
-2.1256160736083984,
0.5723850131034851,
-4.187639236450195,
-1.1280150413513184,
0.28900501132011414,
-2.8595759868621826,
-1.361778974533081,
0.17252899706363678,
-2.0077428817749023,
-0.4651179909706116,
-0.024470999836921692,
-2.442863941192627,
0.7081739902496338,
... | [
-830689.5625
] | [
40.72498321533203,
7.9810404777526855,
-114.60530090332031,
-92.25068664550781,
27.56161880493164,
-4.166270732879639,
-186.65017700195312,
-262.7467041015625,
74.42279052734375,
153.29876708984375,
14.342000007629395,
-45.42579650878906,
-19.52504539489746,
205.42864990234375,
12.519309... |
[H:22][c:21]1[c:20]([c:19]([c:18]([c:17]([c:16]1[C:14](=[O:15])[O:13][C:4]2=[C:5]([C:6](=[O:7])[N:8]([C:2](=[C:3]2[H:30])[C:1]([H:31])([H:32])[H:33])[H:9])[N+:10](=[O:12])[O-:11])[H:29])[H:28])[C:24]([F:25])([F:26])[F:27])[H:23] | [
-5.426207065582275,
-2.9411449432373047,
-0.0746460035443306,
-4.406813144683838,
-1.7849429845809937,
-0.026951000094413757,
-3.0413849353790283,
-1.7778220176696777,
-0.136572003364563,
-2.3594369888305664,
-0.7337949872016907,
-0.01934400014579296,
-2.981342077255249,
0.3488720059394836... | [
-830632.9375
] | [
30.78245735168457,
44.8515625,
-149.33888244628906,
-80.15251922607422,
30.997407913208008,
-11.12498950958252,
-190.05474853515625,
-272.906005859375,
-0.2614023983478546,
174.89938354492188,
11.50971794128418,
-22.473201751708984,
-88.05322265625,
250.56198120117188,
65.42269897460938,... |
[H:28][c:18]1[c:19]([c:20]([c:21]([c:16]([c:17]1[H:29])[C:14](=[O:15])[O:13][C:4]2=[C:5]([C:6](=[O:7])[N:8]([C:2](=[C:3]2[H:30])[C:1]([H:31])([H:32])[H:33])[H:9])[N+:10](=[O:12])[O-:11])[C:22]([F:23])([F:24])[F:25])[H:26])[H:27] | [
-3.802398920059204,
-3.023158073425293,
-0.8534579873085022,
-3.19215989112854,
-1.701328992843628,
-0.5410910248756409,
-1.8498209714889526,
-1.4553500413894653,
-0.6212289929389954,
-1.3739800453186035,
-0.17122399806976318,
-0.2910600006580353,
-2.2337660789489746,
0.8206070065498352,
... | [
-830924.625
] | [
-1.4108768701553345,
-0.3558613359928131,
0.0939016118645668,
17.492530822753906,
0.41757503151893616,
-1.1306507587432861,
-5.09590482711792,
-4.272210597991943,
0.9329375624656677,
-9.045287132263184,
9.412818908691406,
1.4622881412506104,
3.866147756576538,
-17.73072624206543,
-5.4362... |
[H:19][c:18]1[c:17]([c:16]([c:15]([c:14]([c:13]1[N:12]([H:24])[C:11](=[S:25])[N:10]([H:26])[C:9]2=[C:8]([C:29](=[C:28]([S:27]2)[C:34]([H:35])([H:36])[H:37])[C:30]([H:31])([H:32])[H:33])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40])[H:23])[H:22])[Cl:21])[H:20] | [
6.117425918579102,
2.3654539585113525,
0.9616609811782837,
5.872920036315918,
1.7251310348510742,
-0.397146999835968,
5.406515121459961,
2.4466800689697266,
-1.0756850242614746,
6.803101062774658,
1.3516600131988525,
-0.8304949998855591,
5.033141136169434,
0.5753070116043091,
-0.29190000... | [
-1340672.25
] | [
-4.432008266448975,
-6.015069007873535,
-5.745071887969971,
5.555860996246338,
14.301891326904297,
0.2164834886789322,
3.2173399925231934,
-3.731452703475952,
1.0447498559951782,
-3.202831506729126,
0.9547827839851379,
0.2889857590198517,
-2.7520344257354736,
-6.905057430267334,
1.117649... |
[H:19][c:18]1[c:17]([c:16]([c:15]([c:14]([c:13]1[N:12]([H:24])[C:11](=[S:25])[N:10]([H:26])[C:9]2=[C:8]([C:29](=[C:28]([S:27]2)[C:34]([H:35])([H:36])[H:37])[C:30]([H:31])([H:32])[H:33])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40])[H:23])[H:22])[Cl:21])[H:20] | [
-5.958125114440918,
-0.47036799788475037,
1.0691790580749512,
-4.785175800323486,
-1.0821239948272705,
1.8217979669570923,
-4.4610161781311035,
-0.41171300411224365,
2.624466896057129,
-5.047441005706787,
-2.0588390827178955,
2.2338900566101074,
-3.6817219257354736,
-1.3363440036773682,
... | [
-1340674.25
] | [
9.037875175476074,
-2.7785849571228027,
0.7443410754203796,
-10.919319152832031,
6.737549304962158,
8.352962493896484,
-1.0675128698349,
-4.578600883483887,
-1.9053322076797485,
1.7039192914962769,
2.8380491733551025,
-0.6236410737037659,
4.972477436065674,
-2.878035068511963,
-4.7530326... |
[H:19][c:18]1[c:17]([c:16]([c:15]([c:14]([c:13]1[N:12]([H:24])[C:11](=[S:25])[N:10]([H:26])[C:9]2=[C:8]([C:29](=[C:28]([S:27]2)[C:34]([H:35])([H:36])[H:37])[C:30]([H:31])([H:32])[H:33])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40])[H:23])[H:22])[Cl:21])[H:20] | [
-4.857903957366943,
-3.3373289108276367,
-0.8010079860687256,
-4.250186920166016,
-2.88486909866333,
0.5178459882736206,
-5.037546157836914,
-2.6270360946655273,
1.2328039407730103,
-3.5988409519195557,
-3.6539440155029297,
0.938094973564148,
-3.4016270637512207,
-1.7476660013198853,
0.3... | [
-1340670.375
] | [
4.891234397888184,
6.265101432800293,
5.233214378356934,
-10.6597261428833,
-9.44693660736084,
0.9735566973686218,
4.515465259552002,
-1.845707893371582,
-1.4442410469055176,
-1.8391550779342651,
2.763073205947876,
-0.37461984157562256,
4.803743362426758,
5.976197719573975,
-2.2467668056... |
[H+:36].[H:19][c:18]1[c:17]([c:16]([c:15]([c:14]([c:13]1[N:12]([H:24])[C:11](=[S:25])[N:10]([H:26])[C:9]2=[C:8]([C-:29]([C:28](=[C:34]([H:35])[H:37])[S:27]2)[C:30]([H:31])([H:32])[H:33])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40])[H:23])[H:22])[Cl:21])[H:20] | [
-3.1249759197235107,
-1.781317949295044,
2.85433292388916,
-3.353825092315674,
-2.2551889419555664,
1.355368971824646,
-3.2210330963134766,
-3.238723039627075,
1.2461609840393066,
-4.470355987548828,
-1.9984049797058105,
1.0546740293502808,
-2.6420819759368896,
-1.7811239957809448,
0.245... | [
-1340397.875
] | [
-30.734708786010742,
35.368370056152344,
-13.978736877441406,
-127.69987487792969,
54.81184387207031,
36.636505126953125,
-3.7149851322174072,
-91.11534881591797,
10.49983024597168,
49.87567138671875,
-11.136587142944336,
20.205097198486328,
-110.49514770507812,
95.7357177734375,
34.9563... |
[H:19][c:18]1[c:17]([c:16]([c:15]([c:14]([c:13]1[N:12]([H:24])[C:11](=[S:25])[N:10]([H:26])[C:9]2=[C:8]([C:29](=[C:28]([S:27]2)[C:34]([H:35])([H:36])[H:37])[C:30]([H:31])([H:32])[H:33])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40])[H:23])[H:22])[Cl:21])[H:20] | [
6.103830814361572,
2.381298065185547,
0.9729459881782532,
5.862135887145996,
1.744892954826355,
-0.38816601037979126,
5.387124061584473,
2.46500301361084,
-1.0622010231018066,
6.794777870178223,
1.3822779655456543,
-0.8255119919776917,
5.033822059631348,
0.5863609910011292,
-0.2863680124... | [
-1340671.875
] | [
-4.376004695892334,
-6.022011756896973,
-5.76610803604126,
5.325501918792725,
14.288390159606934,
0.2716941237449646,
3.2797164916992188,
-3.6998186111450195,
1.0162866115570068,
-3.2080917358398438,
0.9263420701026917,
0.3222444951534271,
-2.798454523086548,
-6.697594165802002,
1.116499... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.