smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
1.3907079696655273,
-1.8746240139007568,
2.0160470008850098,
1.6556780338287354,
0.3847289979457855,
2.082180976867676,
-0.5172839760780334,
3.1670689582824707,
-1.5888630151748657,
2.8772571086883545,
-0.9194719791412354,
4.015826225280762,
1.9045439958572388,
-0.8442389965057373,
2.602... | [
-591662.875
] | [
-14.088064193725586,
-4.210027694702148,
4.274693965911865,
6.0363616943359375,
-12.906842231750488,
-1.2711443901062012,
9.028753280639648,
-0.7766985297203064,
17.646907806396484,
14.40855598449707,
-20.54767608642578,
22.895797729492188,
27.680557250976562,
27.246992111206055,
27.5266... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
1.6962850093841553,
-0.8038359880447388,
2.789531946182251,
1.0310419797897339,
-1.3429460525512695,
0.675478994846344,
-1.133442997932434,
2.3762199878692627,
-2.1940391063690186,
2.4416120052337646,
-3.2483479976654053,
2.086143970489502,
1.6461139917373657,
-1.7003799676895142,
1.8502... | [
-591657.875
] | [
7.519670486450195,
5.148454189300537,
-32.16661071777344,
12.831655502319336,
-15.343880653381348,
3.9702770709991455,
-28.647424697875977,
-2.5869622230529785,
-18.850330352783203,
-3.9840896129608154,
-16.20684242248535,
-0.1291264295578003,
-6.746370792388916,
-37.63526916503906,
-6.6... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
1.9145410060882568,
-3.2594070434570312,
2.208122968673706,
-0.412324994802475,
-1.635666012763977,
-1.4036699533462524,
1.2172600030899048,
-1.2260240316390991,
2.2596399784088135,
0.5163289904594421,
0.9688529968261719,
2.470107078552246,
1.3702750205993652,
-2.380855083465576,
1.51752... | [
-717054.75
] | [
-20.724611282348633,
4.846080780029297,
-60.62392044067383,
21.393936157226562,
0.01973087713122368,
27.69065284729004,
-41.75580978393555,
92.76627349853516,
-25.66383934020996,
-7.432279109954834,
-4.950605869293213,
-32.346744537353516,
46.870338439941406,
-46.181724548339844,
90.1801... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
2.2587358951568604,
1.8304599523544312,
2.4753899574279785,
1.8778029680252075,
-0.27955201268196106,
1.6301460266113281,
-1.8867019414901733,
-0.6887850165367126,
-1.7342000007629395,
3.5650360584259033,
-0.04597799852490425,
3.782879114151001,
2.5109119415283203,
0.5578370094299316,
2.... | [
-591663.6875
] | [
0.4850541651248932,
-16.416593551635742,
-6.94018030166626,
26.26376724243164,
22.504636764526367,
37.75918197631836,
-6.2411980628967285,
12.274778366088867,
-21.15709114074707,
7.073773384094238,
-24.232845306396484,
6.853801250457764,
1.826322078704834,
-35.41739273071289,
-0.05632412... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-1.4247980117797852,
-0.0684640035033226,
2.6168320178985596,
0.6273040175437927,
0.9299700260162354,
2.5511488914489746,
2.6949050426483154,
1.0242760181427002,
-2.3403429985046387,
-0.4230499863624573,
0.44558799266815186,
5.12526798248291,
-0.49816301465034485,
0.4525260031223297,
3.3... | [
-591636.5
] | [
0.6710264682769775,
20.36736488342285,
4.948955535888672,
-2.530377149581909,
-17.535253524780273,
54.19942092895508,
-30.934507369995117,
24.624210357666016,
69.81494903564453,
-6.999581336975098,
2.789602518081665,
4.520099639892578,
74.25774383544922,
13.71342658996582,
-66.0102081298... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
1.7246869802474976,
2.876249074935913,
-0.8164650201797485,
1.412073016166687,
2.0704140663146973,
1.307731032371521,
-0.9717550277709961,
-2.464724063873291,
1.778507947921753,
2.671135902404785,
4.4047088623046875,
1.2580560445785522,
1.8867579698562622,
3.0483078956604004,
0.486512005... | [
-591664.75
] | [
3.0996639728546143,
-5.260900974273682,
37.548606872558594,
-1.1658672094345093,
-5.777294158935547,
-18.549009323120117,
9.638619422912598,
10.613641738891602,
-2.3947856426239014,
3.6533985137939453,
10.363595962524414,
-1.8209763765335083,
3.3812572956085205,
5.749772071838379,
7.3073... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-1.5967639684677124,
2.3640170097351074,
1.3901519775390625,
-0.05302400141954422,
0.9935129880905151,
2.3803839683532715,
3.0155439376831055,
-1.5482289791107178,
-1.0292960405349731,
-1.7526439428329468,
2.447516918182373,
4.022991180419922,
-1.097452998161316,
1.8832080364227295,
2.47... | [
-591643.5
] | [
38.81046676635742,
-34.65033721923828,
-12.406357765197754,
-12.23122501373291,
11.667305946350098,
33.03234100341797,
3.1023521423339844,
-10.472980499267578,
-7.915988445281982,
32.95565414428711,
-33.15040588378906,
19.979942321777344,
9.606566429138184,
-8.522507667541504,
79.0399475... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
3.1147329807281494,
0.6325470209121704,
1.8331149816513062,
1.0488909482955933,
-0.25357601046562195,
2.1809160709381104,
-2.6744279861450195,
0.729915976524353,
-1.0117559432983398,
2.7834179401397705,
-0.5048869848251343,
4.197172164916992,
2.3655219078063965,
-0.11495999991893768,
2.5... | [
-591638.8125
] | [
2.8933346271514893,
-24.320436477661133,
-3.697871446609497,
30.974809646606445,
-37.09593200683594,
11.3783540725708,
-9.003338813781738,
-42.20098114013672,
-14.520468711853027,
14.214919090270996,
-6.773508071899414,
42.23045349121094,
-44.683067321777344,
20.780710220336914,
13.23990... |
[H:41][c:19]1[c:15]([c:21]([c:16]([c:20]([c:25]1[C:14]2=[C:13]([C:9](=[O:1])[c:26]3[c:24]([c:18]([c:22]([c:17]([c:23]3[O:7][H:35])[H:39])[O:6][H:34])[H:40])[O:8]2)[H:36])[H:42])[H:38])[F:5])[H:37].[H:55][C@@:33]([C:12](=[O:4])[N:28]([H:45])[C:31]([H:50])([H:51])[H:52])([C:32]([H:53])([H:54])[C:11](=[O:3])[N:27]([H:43])... | [
-0.31581899523735046,
1.2965190410614014,
-0.3458789885044098,
-3.641674041748047,
-2.139822006225586,
5.716149806976318,
-0.5156800150871277,
0.317781001329422,
3.3098480701446533,
-1.5285040140151978,
-4.29558801651001,
1.5776309967041016,
2.7746739387512207,
-0.24200700223445892,
-8.4... | [
-1030644.625
] | [
-12.514842987060547,
-5.499993324279785,
16.208406448364258,
-3.7014005184173584,
4.819321155548096,
4.338447093963623,
-12.363080978393555,
5.751320838928223,
-11.182332992553711,
-5.67765998840332,
12.399306297302246,
-3.6469037532806396,
-3.6291329860687256,
4.725959300994873,
12.9990... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
1.6178170442581177,
2.9977080821990967,
-0.6069759726524353,
1.7922940254211426,
1.7984509468078613,
1.3358370065689087,
-0.8932639956474304,
-2.548496961593628,
1.4347929954528809,
3.1052870750427246,
4.126101016998291,
1.4049509763717651,
2.131727933883667,
2.920111894607544,
0.6094959... | [
-591664.875
] | [
4.857344627380371,
8.084147453308105,
30.540931701660156,
15.370403289794922,
20.23580551147461,
-19.339757919311523,
-11.805062294006348,
-13.491198539733887,
2.2113165855407715,
8.275242805480957,
6.231507301330566,
1.0066280364990234,
-2.7661707401275635,
-8.464512825012207,
12.834320... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
0.6792960166931152,
1.215309977531433,
4.174160003662109,
1.6582399606704712,
1.442088007926941,
-0.290803998708725,
-0.4839400053024292,
-0.007242000196129084,
2.7638089656829834,
-1.9558069705963135,
-1.1176249980926514,
1.407858967781067,
0.5348860025405884,
0.8879690170288086,
2.9920... | [
-717057.75
] | [
13.097664833068848,
4.461709976196289,
-47.188480377197266,
-0.8082650899887085,
8.456811904907227,
14.771441459655762,
-33.90530014038086,
-20.69841766357422,
-45.2663459777832,
31.615386962890625,
15.169325828552246,
-2.2730884552001953,
-1.6359562873840332,
0.9741543531417847,
88.4232... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
2.0367379188537598,
-0.4579010009765625,
2.6936659812927246,
0.7306140065193176,
1.365960955619812,
2.1726179122924805,
-1.307291030883789,
1.6232709884643555,
-2.3705999851226807,
2.1983299255371094,
1.707388997077942,
4.370977878570557,
1.6453629732131958,
0.7493370175361633,
2.9995388... | [
-591635.3125
] | [
35.73346710205078,
23.38686752319336,
32.72947311401367,
44.97475051879883,
29.877588272094727,
91.2215805053711,
3.741884469985962,
-21.38956642150879,
14.963526725769043,
12.502111434936523,
-44.965660095214844,
21.938854217529297,
-3.3374576568603516,
32.99271011352539,
58.64186477661... |
[H:41][c:19]1[c:15]([c:21]([c:16]([c:20]([c:25]1[C:14]2=[C:13]([C:9](=[O:1])[c:26]3[c:24]([c:18]([c:22]([c:17]([c:23]3[O:7][H:35])[H:39])[O:6][H:34])[H:40])[O:8]2)[H:36])[H:42])[H:38])[F:5])[H:37].[H:55][C@@:33]([C:12](=[O:4])[N:28]([H:45])[C:31]([H:50])([H:51])[H:52])([C:32]([H:53])([H:54])[C:11](=[O:3])[N:27]([H:43])... | [
-1.3519560098648071,
2.4783289432525635,
2.5186960697174072,
-2.527806043624878,
-5.305295944213867,
1.2690000534057617,
-1.0442399978637695,
-6.044278144836426,
-2.0374059677124023,
0.5693749785423279,
-1.6148890256881714,
0.17515499889850616,
1.772326946258545,
0.8642609715461731,
-5.5... | [
-1030648.625
] | [
-13.44226360321045,
-6.0495076179504395,
17.04765510559082,
6.26133918762207,
-0.3770650029182434,
-6.855978488922119,
17.545534133911133,
-3.834120988845825,
1.4865262508392334,
-10.20907974243164,
2.405397653579712,
6.124342441558838,
-3.331573724746704,
4.518820285797119,
12.261298179... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-0.6986510157585144,
-1.3950259685516357,
2.430696964263916,
0.8094279766082764,
0.3123610019683838,
2.4076359272003174,
1.8537139892578125,
2.672729969024658,
-2.0167670249938965,
0.2943649888038635,
-0.9599419832229614,
4.867119789123535,
0.10875300318002701,
-0.6242960095405579,
3.129... | [
-591664.9375
] | [
13.54590129852295,
18.206403732299805,
-8.048457145690918,
-9.836446762084961,
-8.147212028503418,
25.991817474365234,
1.6865280866622925,
-2.970076084136963,
-1.4986133575439453,
10.07543659210205,
20.224016189575195,
-11.321609497070312,
13.501070976257324,
1.2985771894454956,
9.065515... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
1.4376729726791382,
3.0937600135803223,
-0.6951119899749756,
1.1999030113220215,
2.2149240970611572,
1.4320590496063232,
-0.8439900279045105,
-2.5267539024353027,
1.4968990087509155,
2.2817320823669434,
4.756796836853027,
1.277114987373352,
1.554353952407837,
3.3823599815368652,
0.618089... | [
-591631.4375
] | [
13.297422409057617,
17.359445571899414,
30.761838912963867,
19.829265594482422,
88.30900573730469,
-14.493120193481445,
16.600351333618164,
2.1493730545043945,
-29.441394805908203,
1.7317386865615845,
25.515899658203125,
20.424041748046875,
-26.477861404418945,
-114.99676513671875,
-15.6... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
2.3684020042419434,
0.27136901021003723,
-1.7083770036697388,
0.12741999328136444,
0.6080039739608765,
-1.4541709423065186,
-1.2594850063323975,
0.6747919917106628,
3.5532140731811523,
0.9194120168685913,
0.4883970022201538,
-4.086342811584473,
1.1947050094604492,
0.5160689949989319,
-2.... | [
-591654.5
] | [
-19.8765926361084,
20.01283073425293,
6.627015590667725,
6.53131628036499,
-2.874744415283203,
-8.749408721923828,
10.83715534210205,
17.092134475708008,
-21.018245697021484,
18.407411575317383,
1.141483187675476,
27.716045379638672,
-3.0547971725463867,
-21.970571517944336,
-34.66577148... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
0.98260498046875,
2.8690741062164307,
-1.1608870029449463,
-0.7619990110397339,
1.9628989696502686,
0.01909000054001808,
0.4040440022945404,
-2.4045839309692383,
2.5581560134887695,
-1.3120590448379517,
4.238293170928955,
-1.367398977279663,
-0.26684099435806274,
2.9309909343719482,
-0.8... | [
-591664.125
] | [
-1.321388840675354,
12.200394630432129,
-8.102165222167969,
39.62764358520508,
-3.0228500366210938,
-28.496341705322266,
1.7607070207595825,
-3.065835952758789,
-7.250372886657715,
-2.4226834774017334,
-3.2506864070892334,
-1.4449787139892578,
-44.9195442199707,
16.257503509521484,
15.58... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-1.5105079412460327,
-0.5547389984130859,
2.4096639156341553,
0.03675200045108795,
1.014762043952942,
2.3697710037231445,
2.785835027694702,
1.6474709510803223,
-1.8977140188217163,
-1.2239789962768555,
0.7912589907646179,
4.719322204589844,
-0.9846349954605103,
0.43202999234199524,
2.98... | [
-591641.5
] | [
-61.68923568725586,
-52.15455627441406,
-47.5827522277832,
21.69676971435547,
25.725418090820312,
-3.0707085132598877,
4.503727912902832,
15.038159370422363,
-19.764692306518555,
-5.692761421203613,
-1.7946441173553467,
-8.318140983581543,
36.681636810302734,
46.51923751831055,
108.72512... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-0.4705989956855774,
1.8010380268096924,
-1.8057069778442383,
1.3481559753417969,
2.0173020362854004,
-0.3615550100803375,
1.5872809886932373,
-1.0644400119781494,
3.701630115509033,
1.1568870544433594,
3.6640920639038086,
-2.5947868824005127,
0.6686949729919434,
2.421325922012329,
-1.51... | [
-591657.3125
] | [
48.68387222290039,
2.57875394821167,
20.994667053222656,
-22.856033325195312,
16.214859008789062,
-62.31172180175781,
-18.30518913269043,
-0.8362196683883667,
-18.318532943725586,
9.4868745803833,
22.223981857299805,
-16.242238998413086,
-6.2746901512146,
3.160313844680786,
13.1781024932... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-2.0942440032958984,
0.5832849740982056,
1.8897939920425415,
-0.8613259792327881,
-0.7997869849205017,
0.5727919936180115,
3.7166619300842285,
0.8362429738044739,
-1.0990959405899048,
-3.32578706741333,
-1.7178109884262085,
1.1979990005493164,
-2.034843921661377,
-0.5599889755249023,
1.2... | [
-591664.75
] | [
5.032785892486572,
-12.720075607299805,
2.6623034477233887,
-15.253063201904297,
13.995817184448242,
16.113479614257812,
3.437605142593384,
-19.494762420654297,
-8.123675346374512,
-11.794283866882324,
-1.1043788194656372,
4.908345699310303,
15.933222770690918,
-3.9702913761138916,
-13.5... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
1.680920958518982,
-0.523114025592804,
3.009887933731079,
2.1454250812530518,
1.0301179885864258,
1.4107890129089355,
-1.2630610466003418,
1.7440769672393799,
-2.3848140239715576,
3.713347911834717,
1.059689998626709,
3.692063093185425,
2.4813010692596436,
0.43707799911499023,
2.60413599... | [
-591663.1875
] | [
16.824411392211914,
9.08660888671875,
-11.726835250854492,
9.42628002166748,
-5.828209400177002,
25.692689895629883,
-3.426914930343628,
-14.92647933959961,
2.6265816688537598,
9.511075973510742,
9.069941520690918,
-13.757011413574219,
-1.0020686388015747,
19.42682647705078,
4.7217164039... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
0.9522719979286194,
0.35713300108909607,
-4.231027126312256,
-1.6592320203781128,
-1.2604880332946777,
-0.8725169897079468,
1.6105870008468628,
0.9500060081481934,
-2.201841115951538,
2.283972978591919,
1.3607170581817627,
-0.028991999104619026,
0.7284460067749023,
0.30998799204826355,
-... | [
-717026.8125
] | [
5.473506927490234,
-0.11580372601747513,
-4.1570048332214355,
76.94152069091797,
68.57471466064453,
-35.36728286743164,
11.467825889587402,
7.284103870391846,
35.20302200317383,
-31.474550247192383,
7.653149127960205,
18.567058563232422,
-0.7898160815238953,
4.009476661682129,
-76.043098... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
0.45013800263404846,
-1.413233995437622,
-4.253398895263672,
1.6934070587158203,
1.2780300378799438,
-1.020961046218872,
-0.8485789895057678,
-1.3176870346069336,
-2.4767510890960693,
-2.5349550247192383,
-0.8878989815711975,
-0.8775110244750977,
0.33089399337768555,
-0.9962930083274841,
... | [
-716995.375
] | [
3.794999599456787,
-13.835176467895508,
18.532419204711914,
-21.686922073364258,
-24.426977157592773,
4.146599292755127,
-58.71995544433594,
-8.317750930786133,
23.373159408569336,
33.253238677978516,
-7.4844970703125,
-5.588851451873779,
-43.26237106323242,
-65.16277313232422,
-141.2257... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-0.955843985080719,
1.8570890426635742,
-1.41498601436615,
1.0833309888839722,
2.098167896270752,
-0.41958001255989075,
1.897191047668457,
-1.0013339519500732,
3.4812090396881104,
0.2327200025320053,
4.04581880569458,
-2.275796890258789,
0.10295700281858444,
2.596513032913208,
-1.2331839... | [
-591638.5
] | [
18.619043350219727,
20.968660354614258,
-7.1394267082214355,
-4.976916790008545,
92.20775604248047,
-26.046117782592773,
44.60952377319336,
-15.113515853881836,
-47.67830276489258,
17.78482437133789,
0.30280888080596924,
14.057244300842285,
20.6978759765625,
52.15913009643555,
-47.777313... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
1.2755260467529297,
-3.7139151096343994,
2.070884943008423,
2.097769021987915,
0.32257699966430664,
0.09883899986743927,
-0.45929598808288574,
-2.348067045211792,
1.4732379913330078,
-2.3080430030822754,
-1.2049150466918945,
0.7398660182952881,
0.8878059983253479,
-2.691380023956299,
1.5... | [
-717018.375
] | [
-9.849334716796875,
28.095983505249023,
-12.414621353149414,
-5.4637627601623535,
-42.0844841003418,
11.900217056274414,
-45.070404052734375,
-4.274571895599365,
-6.907186985015869,
8.362569808959961,
5.174169063568115,
-10.258111000061035,
-12.62486743927002,
-34.68074417114258,
13.9022... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
0.9392330050468445,
2.4063119888305664,
-1.5984020233154297,
1.9394400119781494,
1.7790240049362183,
0.3266049921512604,
0.07885999977588654,
-2.0775859355926514,
2.8634140491485596,
2.758363962173462,
4.284633159637451,
-0.7436559796333313,
1.8464009761810303,
2.7195401191711426,
-0.703... | [
-591645.9375
] | [
9.039751052856445,
25.4857120513916,
12.012661933898926,
29.88947105407715,
53.185394287109375,
-8.540352821350098,
-20.130117416381836,
-24.142221450805664,
-10.394490242004395,
-6.152119159698486,
-25.135339736938477,
10.739396095275879,
16.30337142944336,
-10.052379608154297,
27.25208... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-1.9976999759674072,
-0.5912610292434692,
1.0093770027160645,
-1.1910150051116943,
1.2897729873657227,
0.03305500000715256,
3.8293399810791016,
1.667847990989685,
-0.41017401218414307,
-3.898798942565918,
0.9229509830474854,
-0.072953000664711,
-2.26206111907959,
0.5082740187644958,
0.37... | [
-591660.25
] | [
11.042777061462402,
-6.19513463973999,
35.23725509643555,
-15.492036819458008,
-10.928044319152832,
8.11005973815918,
15.811622619628906,
-6.075302600860596,
-2.8589909076690674,
-8.222155570983887,
0.2690841257572174,
-5.814454078674316,
-5.837683200836182,
13.380232810974121,
-26.71967... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
1.5979020595550537,
0.44173499941825867,
3.277374029159546,
1.7962160110473633,
1.484341025352478,
1.2830150127410889,
-0.8440030217170715,
0.7324000000953674,
-2.9464499950408936,
2.8122448921203613,
2.6064810752868652,
3.6748499870300293,
2.1592800617218018,
1.3818999528884888,
2.65912... | [
-591627.375
] | [
-38.17123794555664,
-56.880393981933594,
-21.42711067199707,
107.35979461669922,
121.12202453613281,
57.46773910522461,
23.3944149017334,
-10.645858764648438,
17.21126365661621,
29.05162239074707,
35.21304702758789,
5.962204933166504,
1.6016077995300293,
60.94727325439453,
-51.3139686584... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
2.9713211059570312,
-0.2586750090122223,
3.230402946472168,
-0.3971630036830902,
-1.992961049079895,
0.6591370105743408,
2.2487149238586426,
0.9577299952507019,
1.493556022644043,
1.4713350534439087,
2.239943027496338,
-0.20441199839115143,
2.239514112472534,
-0.22740499675273895,
2.2251... | [
-717065.25
] | [
-29.115741729736328,
-14.12816333770752,
-46.6927375793457,
33.95429229736328,
16.024232864379883,
14.879518508911133,
-15.313488960266113,
-2.4047999382019043,
-39.333106994628906,
-18.604894638061523,
-1.2660620212554932,
-16.470890045166016,
47.278175354003906,
28.207733154296875,
85.... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
3.7814559936523438,
1.779162049293518,
-1.2516779899597168,
1.4747509956359863,
-0.7717620134353638,
1.6468950510025024,
1.9803810119628906,
0.7999169826507568,
-2.0066380500793457,
0.14106599986553192,
-0.4031539857387543,
-2.889580011367798,
2.854896068572998,
1.0457220077514648,
-0.99... | [
-717008.5625
] | [
12.357487678527832,
-2.260697841644287,
11.875287055969238,
-0.06311651319265366,
-12.15781021118164,
34.66101837158203,
-93.42350769042969,
-75.64803314208984,
-16.241451263427734,
-8.456151008605957,
14.587632179260254,
47.13767623901367,
32.07621765136719,
54.07485580444336,
-13.96480... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-0.04362399876117706,
3.0927999019622803,
1.6662869453430176,
0.843176007270813,
1.2399649620056152,
2.349705934524536,
1.120627999305725,
-2.8459830284118652,
-0.8112919926643372,
1.272333025932312,
3.574183940887451,
3.887489080429077,
0.592739999294281,
2.572227954864502,
2.5722520351... | [
-591634.8125
] | [
-60.94169998168945,
53.93023681640625,
-139.1761016845703,
39.78186798095703,
-30.792505264282227,
25.03711700439453,
11.959575653076172,
-2.954111337661743,
-1.819425344467163,
-10.426732063293457,
-17.299222946166992,
-5.871176719665527,
52.85801696777344,
-72.30646514892578,
72.779991... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-1.3513269424438477,
-0.42060598731040955,
2.6305251121520996,
0.4970709979534149,
0.866981029510498,
2.48614501953125,
2.624782085418701,
1.472923994064331,
-2.2755839824676514,
-0.5116599798202515,
0.5581380128860474,
5.017408847808838,
-0.48733800649642944,
0.3301190137863159,
3.28089... | [
-591659.1875
] | [
2.415717840194702,
-0.7397400736808777,
2.5032432079315186,
-7.918359279632568,
-0.19114604592323303,
18.047277450561523,
-4.010519027709961,
-34.46137237548828,
14.345471382141113,
-1.6047241687774658,
1.8843491077423096,
7.192756175994873,
25.26223373413086,
9.213637351989746,
-16.2977... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
0.9699199795722961,
-3.0928869247436523,
-2.9197380542755127,
-0.296968013048172,
-1.7799919843673706,
1.2747819423675537,
0.44653698801994324,
-1.0012840032577515,
-2.616744041442871,
0.2489040046930313,
1.2277079820632935,
-2.379481077194214,
0.6185950040817261,
-2.2703709602355957,
-2... | [
-717062.125
] | [
-3.10917067527771,
-15.551338195800781,
25.71139144897461,
9.547633171081543,
-13.550546646118164,
-6.8244829177856445,
-2.5634639263153076,
39.749263763427734,
24.88250732421875,
-5.581831455230713,
-23.823883056640625,
33.4098014831543,
14.368664741516113,
-26.793991088867188,
-63.9887... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
3.7643039226531982,
2.069195032119751,
-0.3372710049152374,
0.7517809867858887,
-0.5365679860115051,
2.0310349464416504,
1.9172019958496094,
1.574234962463379,
-1.257362961769104,
-0.15848200023174286,
1.5945589542388916,
-2.224400043487549,
2.794951915740967,
1.2955440282821655,
-0.2473... | [
-717004.1875
] | [
1.7890055179595947,
-47.18476486206055,
21.443803787231445,
74.66162109375,
34.97989273071289,
-78.60954284667969,
-38.6281623840332,
-8.371180534362793,
-24.204715728759766,
3.7026798725128174,
-47.186317443847656,
73.40953826904297,
81.23348999023438,
127.81744384765625,
-29.4814453125... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
-2.679274082183838,
2.2541720867156982,
2.562566041946411,
0.09490499645471573,
-1.3153300285339355,
1.7269020080566406,
-1.9696300029754639,
1.9303959608078003,
0.4691469967365265,
-1.070235013961792,
1.8648840188980103,
-1.6040380001068115,
-2.086440086364746,
1.4976520538330078,
1.795... | [
-717064.0625
] | [
19.488094329833984,
-42.42231750488281,
-13.745707511901855,
-24.58626937866211,
23.171180725097656,
6.919423580169678,
2.5602362155914307,
-10.868552207946777,
-14.833930015563965,
14.303240776062012,
-32.214542388916016,
17.864694595336914,
-28.460678100585938,
59.52884292602539,
20.14... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-0.4852310121059418,
3.093467950820923,
-0.7381979823112488,
0.8993200063705444,
1.3029329776763916,
-1.3352030515670776,
1.308169960975647,
-2.389928102493286,
2.3019189834594727,
1.1360820531845093,
3.2903759479522705,
-2.962064027786255,
0.37331700325012207,
2.5416479110717773,
-1.602... | [
-591635.4375
] | [
40.56398010253906,
-24.314001083374023,
6.212119102478027,
-27.7939510345459,
24.848356246948242,
27.243303298950195,
-13.517549514770508,
-5.9292521476745605,
34.69850158691406,
20.431161880493164,
-0.8317182660102844,
-17.406213760375977,
-2.4981799125671387,
5.152641296386719,
-3.3301... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
2.5122311115264893,
0.9527850151062012,
3.4206159114837646,
1.0897129774093628,
-1.9112999439239502,
0.18332700431346893,
0.7132989764213562,
1.5050909519195557,
2.3273050785064697,
-1.0451209545135498,
2.2727909088134766,
1.0212509632110596,
1.7338110208511353,
0.6239979863166809,
2.537... | [
-717059.625
] | [
2.499936103820801,
-16.653011322021484,
-7.109344482421875,
12.567706108093262,
31.168256759643555,
20.78512191772461,
-72.91182708740234,
13.353029251098633,
-68.7144775390625,
23.75844955444336,
-27.930923461914062,
-0.5163195133209229,
47.419246673583984,
40.6697883605957,
67.85258483... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
3.891840934753418,
-1.8595139980316162,
0.7635170221328735,
1.3757929801940918,
1.1898579597473145,
-1.3969579935073853,
1.7226510047912598,
-1.933472990989685,
0.9897609949111938,
-0.4717170000076294,
-2.061141014099121,
1.3374220132827759,
2.8331339359283447,
-1.3427749872207642,
0.429... | [
-717055.0625
] | [
-5.270610332489014,
23.156795501708984,
-27.728347778320312,
-3.4981305599212646,
24.073339462280273,
-20.55832862854004,
-51.28097915649414,
5.520007610321045,
-12.303420066833496,
-26.090240478515625,
-4.120208740234375,
3.4608092308044434,
55.45831298828125,
-37.07539367675781,
54.546... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
4.137697219848633,
-1.566112995147705,
0.023166000843048096,
0.830735981464386,
0.9465420246124268,
-1.8406590223312378,
2.3657538890838623,
-1.1420209407806396,
1.2707300186157227,
0.502784013748169,
-1.0403180122375488,
2.5602450370788574,
3.038800001144409,
-1.03580904006958,
0.057241... | [
-717033.625
] | [
-12.237730979919434,
7.701081275939941,
-13.005071640014648,
25.113740921020508,
-39.85142517089844,
55.99106979370117,
-7.759052276611328,
-5.500865936279297,
13.113702774047852,
-18.02018165588379,
16.307817459106445,
-30.482362747192383,
78.14154815673828,
-32.90067672729492,
16.76087... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
1.8399540185928345,
-1.2732930183410645,
2.439146041870117,
1.8164390325546265,
0.899321973323822,
1.8581420183181763,
-0.717087984085083,
2.0809099674224854,
-2.440967082977295,
4.070526123046875,
0.1942790001630783,
3.060133934020996,
2.518563985824585,
-0.1689929962158203,
2.435065031... | [
-591627.6875
] | [
-2.7520878314971924,
-10.490236282348633,
2.386467218399048,
35.632137298583984,
-15.15895938873291,
-8.272549629211426,
35.617122650146484,
48.5638427734375,
64.70397186279297,
13.391342163085938,
24.44061279296875,
22.910001754760742,
-50.18983840942383,
41.93436050415039,
-10.15030479... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
0.7979170083999634,
-1.8584330081939697,
2.263629913330078,
-0.016567999497056007,
0.3478739857673645,
2.3964550495147705,
0.5507400035858154,
3.350027084350586,
-1.7595640420913696,
-0.4377939999103546,
-1.3765480518341064,
4.5305280685424805,
0.2747670114040375,
-0.8815680146217346,
2.... | [
-591639.5625
] | [
-4.002958297729492,
44.474647521972656,
-4.960240840911865,
41.498565673828125,
-50.43980407714844,
-7.161466121673584,
-18.527502059936523,
34.08036804199219,
20.20640754699707,
26.55338478088379,
-4.369232177734375,
6.174240589141846,
-67.23385620117188,
-10.439802169799805,
69.4297256... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
-2.7971489429473877,
1.8781030178070068,
-2.8201920986175537,
-2.057041883468628,
0.152661994099617,
1.2582600116729736,
-0.9826319813728333,
0.8709689974784851,
-2.5056650638580322,
0.8495759963989258,
-0.6450600028038025,
-2.568877935409546,
-1.9891090393066406,
1.541780948638916,
-1.9... | [
-717005.25
] | [
-13.480598449707031,
40.14751052856445,
33.0498161315918,
29.9720401763916,
20.84672737121582,
-51.79694747924805,
144.3504638671875,
-101.17684173583984,
15.0578031539917,
-30.722488403320312,
17.44460105895996,
77.30194091796875,
-70.04429626464844,
-24.454641342163086,
-67.75673675537... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
-1.7764849662780762,
-3.553668975830078,
1.434785008430481,
0.4310449957847595,
-1.2800099849700928,
-1.7912319898605347,
-0.6093540191650391,
-1.8209199905395508,
1.9823540449142456,
0.18424800038337708,
0.2541249990463257,
2.6346280574798584,
-1.0048149824142456,
-2.6920130252838135,
1... | [
-717050.5
] | [
9.349822998046875,
-5.839186668395996,
-21.753337860107422,
-13.627772331237793,
-6.384650230407715,
8.161539077758789,
43.83055877685547,
89.15313720703125,
26.945026397705078,
-11.166424751281738,
-0.10868050158023834,
-20.792795181274414,
-64.46609497070312,
-66.48106384277344,
33.929... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
0.09044100344181061,
-1.7130889892578125,
-1.1063979864120483,
-0.15713399648666382,
-1.1543309688568115,
1.1178209781646729,
1.076375961303711,
3.6564369201660156,
2.39969801902771,
-0.5436850190162659,
-3.928926944732666,
0.4319339990615845,
-0.23118500411510468,
-2.1495909690856934,
0... | [
-591632.25
] | [
-12.957670211791992,
-43.586769104003906,
93.30242919921875,
-10.789336204528809,
-39.319801330566406,
-16.420780181884766,
-26.231657028198242,
-13.55417537689209,
24.150829315185547,
-2.2423627376556396,
40.810333251953125,
5.9405341148376465,
6.284038066864014,
7.515649318695068,
-25.... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
2.987459897994995,
-0.09933999925851822,
1.7821530103683472,
0.8977649807929993,
-1.0137790441513062,
1.7555559873580933,
-2.5731561183929443,
1.4840970039367676,
-1.2079240083694458,
2.932663917541504,
-2.2808279991149902,
3.2769999504089355,
2.22080397605896,
-1.0976519584655762,
2.176... | [
-591664.75
] | [
-18.923194885253906,
-12.799219131469727,
-2.8559787273406982,
32.310218811035156,
-12.51916217803955,
10.606042861938477,
-5.953553199768066,
1.285304307937622,
1.324137568473816,
-16.77932357788086,
-6.250645160675049,
-4.168233394622803,
-9.740554809570312,
13.659005165100098,
3.99279... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
0.029232999309897423,
3.3385400772094727,
-0.013883999548852444,
1.1480050086975098,
1.595790982246399,
-0.9897670149803162,
0.8774189949035645,
-2.848207950592041,
1.568331003189087,
1.3650929927825928,
3.916498899459839,
-2.3129539489746094,
0.7742480039596558,
2.919879913330078,
-0.99... | [
-591659.6875
] | [
18.710906982421875,
20.72649574279785,
-31.733970642089844,
-21.335336685180664,
24.112653732299805,
25.812152862548828,
22.05373764038086,
-20.29771614074707,
-4.677640438079834,
-7.5618085861206055,
15.139408111572266,
2.156639575958252,
21.40532684326172,
-2.568964958190918,
-30.79205... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
3.791872978210449,
1.7193989753723145,
-1.1248610019683838,
0.990979015827179,
-0.010273999534547329,
1.982100009918213,
1.6969150304794312,
1.4054449796676636,
-1.6795430183410645,
-0.4568150043487549,
1.019608974456787,
-2.407409906387329,
2.6764349937438965,
1.403764009475708,
-0.6955... | [
-717058.125
] | [
-22.255313873291016,
-3.603978157043457,
31.6789608001709,
7.285477161407471,
15.130334854125977,
-9.567333221435547,
-64.5501937866211,
-3.3822152614593506,
1.548919439315796,
4.29798698425293,
-16.526046752929688,
30.259397506713867,
89.95758819580078,
18.49260711669922,
-68.6223449707... |
[H:28][c:10]1[c:11]([c:13]([c:19]([c:14]([c:12]1[H:30])[H:32])[N:26]2[C:6](=[O:2])[C:8]3=[C:9]([c:23]4[c:25]5[c:22]([c:17]([c:15]([c:20]([c:24]5[c:21]([c:16]([c:18]4[O:4][C:7]3=[N:3][C:5]2=[O:1])[H:34])[H:37])[H:36])[H:33])[H:35])[H:38])[H:27])[H:31])[H:29] | [
-2.931307077407837,
2.317229986190796,
2.247802972793579,
-0.14677900075912476,
-1.170954942703247,
1.9011969566345215,
-1.7807040214538574,
2.101516008377075,
0.3345710039138794,
-0.5897229909896851,
1.9961919784545898,
-1.5989199876785278,
-2.0838050842285156,
1.6680519580841064,
1.630... | [
-717057.375
] | [
22.824859619140625,
-17.543973922729492,
-15.398211479187012,
8.458155632019043,
-3.054722309112549,
4.0524163246154785,
32.268123626708984,
-16.76325035095215,
-20.41918182373047,
2.9370036125183105,
-26.56171226501465,
19.439008712768555,
-70.52530670166016,
68.27864074707031,
25.79247... |
[H:26][c:8]1[c:7]([c:9]([c:12]2[c:13]([c:11]1[H:28])[c:10]([n:2][c:6]([n:3]2)[N:14]([H:29])[C:5]3=[N:1][C:18]([N:16]([C:19]([N:15]3[H:30])([H:36])[H:37])[C:21]([H:40])([H:41])[C@@:24]4([C:23]([C:22]([C:20]([O:4]4)([H:38])[H:39])([H:42])[H:43])([H:44])[H:45])[H:46])([H:34])[H:35])[C:17]([H:31])([H:32])[H:33])[H:27])[H:2... | [
1.0572279691696167,
-0.9481419920921326,
-1.0927009582519531,
2.1560449600219727,
2.8174428939819336,
0.19251999258995056,
3.3026530742645264,
1.288709044456482,
1.4625790119171143,
-2.805864095687866,
-3.1367790699005127,
-1.1743329763412476,
1.2238320112228394,
0.30789801478385925,
-0.... | [
-668076.625
] | [
-10.87270736694336,
-24.184083938598633,
-25.413450241088867,
11.056544303894043,
66.89691162109375,
-3.755863904953003,
53.77534866333008,
-44.37228775024414,
91.56210327148438,
-44.03070068359375,
-16.70573616027832,
-12.832489013671875,
-114.7058334350586,
-64.66498565673828,
-30.5508... |
[H:26][c:8]1[c:7]([c:10]([c:9]([c:12]2[c:11]1[N:14]([N:16]([C:22]2([H:41])[H:42])[C:20]([H:36])([H:37])[H:38])[H:29])[H:27])[N:13]([H:28])[C:4]3=[N:2][N:15]([C:6]4=[C:5]3[C:21]([N:17]([C:24]([C:23]4([H:43])[H:44])([H:45])[H:46])[C:3](=[O:1])[C:18]([H:30])([H:31])[H:32])([H:39])[H:40])[C:19]([H:33])([H:34])[H:35])[H:25] | [
-4.597325801849365,
-1.7317190170288086,
2.670114040374756,
0.032777998596429825,
1.8689600229263306,
-0.12807199358940125,
-4.7811760902404785,
-0.6322579979896545,
2.335866928100586,
-0.26029300689697266,
0.7367920279502869,
0.42977699637413025,
-1.6335129737854004,
0.7323809862136841,
... | [
-668064.875
] | [
62.6334342956543,
-105.963623046875,
55.835968017578125,
22.9157657623291,
-18.138099670410156,
-61.5438117980957,
-28.074810028076172,
50.30338668823242,
-80.02953338623047,
-22.057340621948242,
-26.232290267944336,
56.733741760253906,
-22.530302047729492,
-20.20878028869629,
19.4963722... |
[H:26][c:8]1[c:7]([c:10]([c:9]([c:12]2[c:11]1[N:14]([N:16]([C:22]2([H:41])[H:42])[C:20]([H:36])([H:37])[H:38])[H:29])[H:27])[N:13]([H:28])[C:4]3=[N:2][N:15]([C:6]4=[C:5]3[C:21]([N:17]([C:24]([C:23]4([H:43])[H:44])([H:45])[H:46])[C:3](=[O:1])[C:18]([H:30])([H:31])[H:32])([H:39])[H:40])[C:19]([H:33])([H:34])[H:35])[H:25] | [
3.6732420921325684,
-2.3213820457458496,
-3.380734920501709,
-1.4806779623031616,
-0.08587899804115295,
-0.4874809980392456,
2.6085619926452637,
-2.4978039264678955,
-3.948298931121826,
-0.19409799575805664,
0.060235001146793365,
-0.6924269795417786,
0.24634499847888947,
-0.663882970809936... | [
-668120.1875
] | [
5.537386894226074,
3.350421190261841,
1.3632115125656128,
-13.15710163116455,
18.330820083618164,
-1.4222559928894043,
17.509809494018555,
-16.28520965576172,
12.506171226501465,
15.117941856384277,
-14.148645401000977,
-5.530266284942627,
3.315957546234131,
-7.49191427230835,
-12.388856... |
[H:27][c:12]1[c:10]([n:2][c:9]([n:3][c:11]1[C:7]2=[C:5]([C:6]3=[C:8]([N:16]2[C:24]4([C:22]([C:20]([N:15]([C:21]([C:23]4([H:44])[H:45])([H:40])[H:41])[C:17]([H:31])([H:32])[H:33])([H:38])[H:39])([H:42])[H:43])[H:46])[C:18]([C:19]([N:14]([C:4]3=[O:1])[H:30])([H:36])[H:37])([H:34])[H:35])[H:25])[N:13]([H:28])[H:29])[H:26] | [
0.7815579771995544,
-4.845351219177246,
2.1552560329437256,
-4.816897869110107,
-0.5745819807052612,
-1.4593549966812134,
-2.953979969024658,
-0.002139999996870756,
-0.14697399735450745,
1.242244005203247,
-3.7439990043640137,
1.9377690553665161,
-0.8460599780082703,
-2.7259490489959717,
... | [
-668174.5
] | [
-15.058987617492676,
-9.113669395446777,
0.694610059261322,
-19.86420249938965,
-37.888423919677734,
-30.0959529876709,
62.10748291015625,
-27.457372665405273,
11.445219993591309,
22.555801391601562,
-22.147502899169922,
17.75752830505371,
19.676130294799805,
-3.6372156143188477,
1.97477... |
[H:26][c:8]1[c:7]([c:10]([c:9]([c:12]2[c:11]1[N:14]([N:16]([C:22]2([H:41])[H:42])[C:20]([H:36])([H:37])[H:38])[H:29])[H:27])[N:13]([H:28])[C:4]3=[N:2][N:15]([C:6]4=[C:5]3[C:21]([N:17]([C:24]([C:23]4([H:43])[H:44])([H:45])[H:46])[C:3](=[O:1])[C:18]([H:30])([H:31])[H:32])([H:39])[H:40])[C:19]([H:33])([H:34])[H:35])[H:25] | [
-2.83884596824646,
-4.041621208190918,
1.7271640300750732,
1.9979710578918457,
-0.6553679704666138,
-0.7924780249595642,
-1.980970025062561,
-4.691792964935303,
1.1588319540023804,
0.8100730180740356,
-0.6868209838867188,
-0.2602660059928894,
0.4522019922733307,
-2.072990894317627,
-0.01... | [
-668105.625
] | [
5.941637992858887,
16.47195816040039,
2.423760175704956,
20.609586715698242,
19.414234161376953,
0.9983024001121521,
-0.15155029296875,
19.12315559387207,
-12.194965362548828,
-37.112586975097656,
-28.05357551574707,
8.180240631103516,
-22.79239845275879,
5.719061851501465,
3.65507507324... |
[H:26][c:8]1[c:7]([c:10]([c:9]([c:12]2[c:11]1[N:14]([N:16]([C:22]2([H:41])[H:42])[C:20]([H:36])([H:37])[H:38])[H:29])[H:27])[N:13]([H:28])[C:4]3=[N:2][N:15]([C:6]4=[C:5]3[C:21]([N:17]([C:24]([C:23]4([H:43])[H:44])([H:45])[H:46])[C:3](=[O:1])[C:18]([H:30])([H:31])[H:32])([H:39])[H:40])[C:19]([H:33])([H:34])[H:35])[H:25] | [
0.4527139961719513,
5.169993877410889,
-4.265979766845703,
-1.5431580543518066,
0.15161000192165375,
-0.11249099671840668,
0.9517710208892822,
4.416310787200928,
-3.462218999862671,
-0.32456299662590027,
0.5630429983139038,
-0.36187899112701416,
-0.3467499911785126,
1.589892029762268,
-1... | [
-668115.8125
] | [
-1.760699987411499,
14.701754570007324,
-13.345846176147461,
-9.241802215576172,
10.717960357666016,
11.38642406463623,
-8.994158744812012,
-10.03067398071289,
1.5308760404586792,
28.398874282836914,
20.005910873413086,
-35.550445556640625,
12.7140474319458,
-26.864728927612305,
14.22650... |
[H:26][c:8]1[c:7]([c:10]([c:9]([c:12]2[c:11]1[N:14]([N:16]([C:22]2([H:41])[H:42])[C:20]([H:36])([H:37])[H:38])[H:29])[H:27])[N:13]([H:28])[C:4]3=[N:2][N:15]([C:6]4=[C:5]3[C:21]([N:17]([C:24]([C:23]4([H:43])[H:44])([H:45])[H:46])[C:3](=[O:1])[C:18]([H:30])([H:31])[H:32])([H:39])[H:40])[C:19]([H:33])([H:34])[H:35])[H:25] | [
5.265993118286133,
-3.573472023010254,
0.7976160049438477,
1.0837149620056152,
1.1426520347595215,
0.16342400014400482,
4.063366889953613,
-3.393311023712158,
0.6152099967002869,
0.7257329821586609,
-0.13035400211811066,
0.31609800457954407,
1.8190950155258179,
-0.8398920297622681,
0.957... | [
-668116.5625
] | [
-17.536022186279297,
4.077789306640625,
1.0901857614517212,
-13.23032283782959,
10.540214538574219,
-4.1911396980285645,
28.37824058532715,
7.07457971572876,
-3.978159189224243,
57.73383712768555,
0.8129775524139404,
41.933040618896484,
2.8128504753112793,
11.334128379821777,
-13.4567909... |
[H:26][c:8]1[c:7]([c:9]([c:12]2[c:13]([c:11]1[H:28])[c:10]([n:2][c:6]([n:3]2)[N:14]([H:29])[C:5]3=[N:1][C:18]([N:16]([C:19]([N:15]3[H:30])([H:36])[H:37])[C:21]([H:40])([H:41])[C@@:24]4([C:23]([C:22]([C:20]([O:4]4)([H:38])[H:39])([H:42])[H:43])([H:44])[H:45])[H:46])([H:34])[H:35])[C:17]([H:31])([H:32])[H:33])[H:27])[H:2... | [
1.7620270252227783,
-0.15819700062274933,
-0.6248000264167786,
0.31279700994491577,
0.5791879892349243,
3.2180089950561523,
1.4881089925765991,
-1.4381680488586426,
3.4135279655456543,
1.1330900192260742,
1.4888800382614136,
-5.003633975982666,
1.2884629964828491,
0.320127010345459,
0.45... | [
-668152.3125
] | [
21.601037979125977,
13.04955768585205,
-71.28936767578125,
-8.104498863220215,
23.066844940185547,
-19.534584045410156,
13.592095375061035,
-12.685846328735352,
8.593377113342285,
3.2192752361297607,
7.866092681884766,
16.256946563720703,
12.16152286529541,
5.805056571960449,
-71.7428588... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
2.0912179946899414,
2.535485029220581,
2.2038190364837646,
1.4252829551696777,
0.3238149881362915,
2.152506113052368,
-1.2864179611206055,
-1.7903759479522705,
-1.583024024963379,
2.5490009784698486,
1.2189539670944214,
4.549176216125488,
2.0122900009155273,
1.3769819736480713,
2.8569049... | [
-591638.625
] | [
3.684896230697632,
-21.35626792907715,
14.203768730163574,
35.13493347167969,
42.72700500488281,
58.043365478515625,
-24.814266204833984,
36.59746170043945,
-7.499596118927002,
-19.40993309020996,
-14.304153442382812,
1.9895894527435303,
-7.493419170379639,
-12.5438232421875,
14.80589389... |
[H:43][c:24]1[c:22]([c:26]([c:23]([c:25]([c:27]1[C:11](=[O:3])[C:19]2=[C:20]([N:28]([C:21](=[C:17]2[H:39])/[C:15](=[C:14](\[H:36])/[C:10](=[O:2])/[C:16](=[C:18](/[C:9](=[O:1])[O:7][H:34])\[O:8][H:35])/[H:38])/[H:37])[H:45])[H:40])[H:44])[H:42])[F:6])[H:41].[H:48][C:31]([H:49])([H:50])[C:12](=[O:4])[N:30]([H:47])[C:33](... | [
3.827008008956909,
2.4050819873809814,
-6.371732234954834,
3.8547511100769043,
0.8768219947814941,
-1.54271399974823,
-2.740281105041504,
3.472541093826294,
1.4373780488967896,
-1.4241770505905151,
-2.789307117462158,
4.191212177276611,
3.1825199127197266,
-4.185689926147461,
1.317639946... | [
-1030590.4375
] | [
30.487375259399414,
10.583649635314941,
17.791654586791992,
3.7820255756378174,
7.289073467254639,
-8.160685539245605,
-12.14846420288086,
-9.860087394714355,
-9.213561058044434,
-6.9828386306762695,
-1.8778531551361084,
1.7898439168930054,
-5.625609874725342,
5.314990043640137,
4.286453... |
[H:26][c:8]1[c:7]([c:10]([c:9]([c:12]2[c:11]1[N:14]([N:16]([C:22]2([H:41])[H:42])[C:20]([H:36])([H:37])[H:38])[H:29])[H:27])[N:13]([H:28])[C:4]3=[N:2][N:15]([C:6]4=[C:5]3[C:21]([N:17]([C:24]([C:23]4([H:43])[H:44])([H:45])[H:46])[C:3](=[O:1])[C:18]([H:30])([H:31])[H:32])([H:39])[H:40])[C:19]([H:33])([H:34])[H:35])[H:25] | [
1.104660987854004,
-4.880422115325928,
-0.6182609796524048,
-1.2149109840393066,
0.829010009765625,
-1.5297960042953491,
0.6096069812774658,
-4.675715923309326,
-1.7402609586715698,
-0.7063080072402954,
-0.10850299894809723,
-0.796675980091095,
-0.8924919962882996,
-1.3768260478973389,
-... | [
-668110.1875
] | [
-18.06324005126953,
26.902809143066406,
-24.45302391052246,
-23.989368438720703,
30.866897583007812,
-19.244762420654297,
0.5032494068145752,
-28.653615951538086,
50.64360427856445,
9.079344749450684,
-40.359397888183594,
-3.632417678833008,
6.742167949676514,
-1.058417558670044,
2.17125... |
[H:26][c:8]1[c:7]([c:9]([c:12]2[c:13]([c:11]1[H:28])[c:10]([n:2][c:6]([n:3]2)[N:14]([H:29])[C:5]3=[N:1][C:18]([N:16]([C:19]([N:15]3[H:30])([H:36])[H:37])[C:21]([H:40])([H:41])[C@@:24]4([C:23]([C:22]([C:20]([O:4]4)([H:38])[H:39])([H:42])[H:43])([H:44])[H:45])[H:46])([H:34])[H:35])[C:17]([H:31])([H:32])[H:33])[H:27])[H:2... | [
-0.4270710051059723,
2.0675721168518066,
-0.7484009861946106,
2.6366260051727295,
-0.4064509868621826,
-2.7183709144592285,
1.9084869623184204,
-1.19588303565979,
-0.6484760046005249,
-2.3391029834747314,
2.929368019104004,
4.908267021179199,
-0.028967000544071198,
0.8429740071296692,
-0... | [
-668101.125
] | [
35.51624298095703,
0.4647505283355713,
-14.483497619628906,
-15.376023292541504,
47.614810943603516,
-54.10861587524414,
-61.66769027709961,
56.50704574584961,
-21.22290802001953,
8.087669372558594,
-5.8185296058654785,
-33.72886657714844,
-87.80076599121094,
30.82887840270996,
90.973236... |
[H:26][c:8]1[c:7]([c:10]([c:9]([c:12]2[c:11]1[N:14]([N:16]([C:22]2([H:41])[H:42])[C:20]([H:36])([H:37])[H:38])[H:29])[H:27])[N:13]([H:28])[C:4]3=[N:2][N:15]([C:6]4=[C:5]3[C:21]([N:17]([C:24]([C:23]4([H:43])[H:44])([H:45])[H:46])[C:3](=[O:1])[C:18]([H:30])([H:31])[H:32])([H:39])[H:40])[C:19]([H:33])([H:34])[H:35])[H:25] | [
-0.052032001316547394,
-0.4152660071849823,
-6.266802787780762,
-0.6867600083351135,
-1.4497530460357666,
0.28772199153900146,
-0.6943809986114502,
0.10689599812030792,
-5.422525882720947,
-0.8814160227775574,
-0.4103910028934479,
-0.3892729878425598,
-0.9034519791603088,
-0.78317898511886... | [
-668048.875
] | [
28.049156188964844,
-28.76321029663086,
-86.05657196044922,
-5.978559970855713,
-64.52057647705078,
57.56624221801758,
24.070466995239258,
7.1407084465026855,
43.82727813720703,
-4.335724353790283,
36.49700927734375,
-66.02487182617188,
0.30726876854896545,
19.317834854125977,
5.12316799... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-1.7497739791870117,
-0.2820090055465698,
-1.069424033164978,
-1.1959129571914673,
1.4891020059585571,
0.2789739966392517,
3.494936943054199,
1.4729089736938477,
2.4732580184936523,
-3.653704881668091,
1.5099190473556519,
-0.87391197681427,
-2.095228910446167,
0.8527349829673767,
-0.5450... | [
-591658.5625
] | [
24.057188034057617,
-7.572591304779053,
3.9952361583709717,
-4.032614707946777,
-26.85928726196289,
-8.833126068115234,
-10.347111701965332,
16.4577579498291,
22.5511417388916,
-17.293949127197266,
20.597116470336914,
3.7755165100097656,
-6.335298538208008,
23.9730167388916,
12.199542999... |
[H:26][c:8]1[c:7]([c:10]([c:9]([c:12]2[c:11]1[N:14]([N:16]([C:22]2([H:41])[H:42])[C:20]([H:36])([H:37])[H:38])[H:29])[H:27])[N:13]([H:28])[C:4]3=[N:2][N:15]([C:6]4=[C:5]3[C:21]([N:17]([C:24]([C:23]4([H:43])[H:44])([H:45])[H:46])[C:3](=[O:1])[C:18]([H:30])([H:31])[H:32])([H:39])[H:40])[C:19]([H:33])([H:34])[H:35])[H:25] | [
-4.170293807983398,
2.836738109588623,
1.9903459548950195,
-0.040849000215530396,
-0.1783439964056015,
-1.6978050470352173,
-4.73606014251709,
2.0563929080963135,
1.259323000907898,
-0.2838830053806305,
0.650530993938446,
-0.7652580142021179,
-1.7380789518356323,
0.8056049942970276,
-0.7... | [
-668046.125
] | [
4.4977707862854,
27.045867919921875,
-5.974723815917969,
52.837364196777344,
-40.18283462524414,
-53.575416564941406,
42.92918014526367,
-67.33708190917969,
0.8115854263305664,
-85.681884765625,
38.596927642822266,
39.698486328125,
-17.667890548706055,
11.566256523132324,
20.897466659545... |
[H:26][c:8]1[c:7]([c:9]([c:12]2[c:13]([c:11]1[H:28])[c:10]([n:2][c:6]([n:3]2)[N:14]([H:29])[C:5]3=[N:1][C:18]([N:16]([C:19]([N:15]3[H:30])([H:36])[H:37])[C:21]([H:40])([H:41])[C@@:24]4([C:23]([C:22]([C:20]([O:4]4)([H:38])[H:39])([H:42])[H:43])([H:44])[H:45])[H:46])([H:34])[H:35])[C:17]([H:31])([H:32])[H:33])[H:27])[H:2... | [
0.343282014131546,
1.5835820436477661,
-2.055670976638794,
0.3010140061378479,
-2.602735996246338,
-1.419800043106079,
0.5714510083198547,
-1.638422966003418,
0.7233899831771851,
0.9327219724655151,
4.736821174621582,
2.026793956756592,
0.5584530234336853,
0.7432289719581604,
-1.09629094... | [
-668152.8125
] | [
-3.842050790786743,
-23.336103439331055,
-5.380678176879883,
6.048891067504883,
-57.710079193115234,
-16.778554916381836,
-20.818260192871094,
39.5297966003418,
-36.35860061645508,
19.799110412597656,
-7.826652526855469,
-0.0946083590388298,
8.52316951751709,
86.53644561767578,
-7.425609... |
[H:27][c:12]1[c:10]([n:2][c:9]([n:3][c:11]1[C:7]2=[C:5]([C:6]3=[C:8]([N:16]2[C:24]4([C:22]([C:20]([N:15]([C:21]([C:23]4([H:44])[H:45])([H:40])[H:41])[C:17]([H:31])([H:32])[H:33])([H:38])[H:39])([H:42])[H:43])[H:46])[C:18]([C:19]([N:14]([C:4]3=[O:1])[H:30])([H:36])[H:37])([H:34])[H:35])[H:25])[N:13]([H:28])[H:29])[H:26] | [
-1.4408320188522339,
-3.797461986541748,
3.6268839836120605,
3.0554349422454834,
-2.705122947692871,
-2.835103988647461,
2.204582929611206,
-1.2780859470367432,
-1.1987249851226807,
-1.5782239437103271,
-2.6439719200134277,
3.2205100059509277,
-0.06741400063037872,
-2.839226007461548,
1.... | [
-668176.25
] | [
0.02595406584441662,
1.0925301313400269,
-10.1903076171875,
5.608650207519531,
-57.774845123291016,
-26.82711410522461,
-36.84929275512695,
20.625810623168945,
32.494834899902344,
-5.880561351776123,
-56.03190994262695,
52.38395690917969,
-1.1136460304260254,
-25.983495712280273,
24.8635... |
[H:26][c:8]1[c:7]([c:10]([c:9]([c:12]2[c:11]1[N:14]([N:16]([C:22]2([H:41])[H:42])[C:20]([H:36])([H:37])[H:38])[H:29])[H:27])[N:13]([H:28])[C:4]3=[N:2][N:15]([C:6]4=[C:5]3[C:21]([N:17]([C:24]([C:23]4([H:43])[H:44])([H:45])[H:46])[C:3](=[O:1])[C:18]([H:30])([H:31])[H:32])([H:39])[H:40])[C:19]([H:33])([H:34])[H:35])[H:25] | [
2.3371241092681885,
3.6830220222473145,
-3.4255809783935547,
-1.2905540466308594,
0.26684799790382385,
0.43009600043296814,
1.204638957977295,
4.064350128173828,
-3.5380849838256836,
-0.13879400491714478,
0.7844200134277344,
0.17650799453258514,
-0.28117799758911133,
1.9688559770584106,
... | [
-668045.125
] | [
50.72446060180664,
-9.283424377441406,
-19.666154861450195,
-43.580162048339844,
6.721662998199463,
-39.29524230957031,
8.075489044189453,
-5.209580898284912,
23.29833221435547,
46.00753402709961,
63.2128791809082,
-62.57709884643555,
-18.262184143066406,
-16.135028839111328,
2.510935783... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
1.8545809984207153,
-1.0494970083236694,
2.4485819339752197,
1.4351509809494019,
-1.097607970237732,
0.24058599770069122,
-1.6728980541229248,
2.191364049911499,
-1.7198489904403687,
2.5590739250183105,
-3.354217052459717,
1.5847320556640625,
1.884037971496582,
-1.7897709608078003,
1.423... | [
-591629.125
] | [
0.0569087378680706,
62.88515090942383,
52.55439758300781,
6.027470111846924,
-94.55106353759766,
18.31861686706543,
-65.15625,
35.48899459838867,
-2.3269519805908203,
1.1125835180282593,
-16.607091903686523,
6.328088760375977,
-11.786605834960938,
34.04568862915039,
-97.51634979248047,
... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
0.17119500041007996,
3.1956899166107178,
1.3682060241699219,
1.3496320247650146,
1.3853570222854614,
2.0511159896850586,
0.7698450088500977,
-2.98858904838562,
-0.5325130224227905,
1.3829900026321411,
3.7395119667053223,
3.6090359687805176,
0.9568120241165161,
2.6974339485168457,
2.26147... | [
-591664.3125
] | [
3.964771270751953,
3.5799853801727295,
-11.916831016540527,
2.0272629261016846,
35.83464050292969,
12.791810035705566,
-15.80914306640625,
19.50358009338379,
-16.11738395690918,
9.10904598236084,
-11.228134155273438,
10.328606605529785,
14.95544719696045,
-15.835034370422363,
26.39637756... |
[H:27][c:12]1[c:10]([n:2][c:9]([n:3][c:11]1[C:7]2=[C:5]([C:6]3=[C:8]([N:16]2[C:24]4([C:22]([C:20]([N:15]([C:21]([C:23]4([H:44])[H:45])([H:40])[H:41])[C:17]([H:31])([H:32])[H:33])([H:38])[H:39])([H:42])[H:43])[H:46])[C:18]([C:19]([N:14]([C:4]3=[O:1])[H:30])([H:36])[H:37])([H:34])[H:35])[H:25])[N:13]([H:28])[H:29])[H:26] | [
-4.414682865142822,
2.7806129455566406,
1.1397429704666138,
1.512495994567871,
2.772783041000366,
-4.311385154724121,
1.3036940097808838,
1.5853389501571655,
-2.276521921157837,
-3.5711379051208496,
1.9424220323562622,
1.458503007888794,
-1.9471800327301025,
2.231462001800537,
-0.5817210... | [
-668168.25
] | [
16.58882713317871,
-11.800041198730469,
-0.6257423162460327,
-3.1526131629943848,
13.299264907836914,
-31.371814727783203,
-31.998865127563477,
-8.585017204284668,
27.48570442199707,
-38.50559997558594,
17.566368103027344,
17.28001594543457,
9.197415351867676,
-32.68422317504883,
38.2855... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-1.3319330215454102,
0.5122990012168884,
-1.7282780408859253,
-1.0987850427627563,
1.4904309511184692,
0.33543699979782104,
2.947503089904785,
0.6023330092430115,
3.315859079360962,
-3.4554359912872314,
1.8402869701385498,
-1.2920700311660767,
-1.874032974243164,
1.290958046913147,
-0.80... | [
-591633.875
] | [
12.18236255645752,
-1.4019107818603516,
66.17805480957031,
-101.09068298339844,
54.07853698730469,
-4.550793170928955,
12.067093849182129,
-51.812286376953125,
-39.24802780151367,
-19.916622161865234,
25.245332717895508,
24.906585693359375,
7.560341835021973,
14.740767478942871,
-9.34810... |
[H:26][c:8]1[c:7]([c:10]([c:9]([c:12]2[c:11]1[N:14]([N:16]([C:22]2([H:41])[H:42])[C:20]([H:36])([H:37])[H:38])[H:29])[H:27])[N:13]([H:28])[C:4]3=[N:2][N:15]([C:6]4=[C:5]3[C:21]([N:17]([C:24]([C:23]4([H:43])[H:44])([H:45])[H:46])[C:3](=[O:1])[C:18]([H:30])([H:31])[H:32])([H:39])[H:40])[C:19]([H:33])([H:34])[H:35])[H:25] | [
0.6734679937362671,
-3.834388017654419,
0.12168899923563004,
-1.016131043434143,
1.0233689546585083,
-2.014784097671509,
0.33704400062561035,
-4.128047943115234,
-1.0476189851760864,
-0.12646499276161194,
0.29482901096343994,
-1.4935779571533203,
0.0988750010728836,
-0.9109780192375183,
... | [
-668054.25
] | [
-17.40151596069336,
-7.9153971672058105,
-53.82344055175781,
-75.29168701171875,
-5.145537376403809,
-13.953154563903809,
34.928218841552734,
27.32107925415039,
37.35224914550781,
89.48391723632812,
-6.308840751647949,
74.23970031738281,
37.12702560424805,
-31.88224983215332,
23.22889900... |
[H:27][c:12]1[c:10]([n:2][c:9]([n:3][c:11]1[C:7]2=[C:5]([C:6]3=[C:8]([N:16]2[C:24]4([C:22]([C:20]([N:15]([C:21]([C:23]4([H:44])[H:45])([H:40])[H:41])[C:17]([H:31])([H:32])[H:33])([H:38])[H:39])([H:42])[H:43])[H:46])[C:18]([C:19]([N:14]([C:4]3=[O:1])[H:30])([H:36])[H:37])([H:34])[H:35])[H:25])[N:13]([H:28])[H:29])[H:26] | [
-1.2030529975891113,
4.52996301651001,
2.7022531032562256,
-2.7919270992279053,
-3.288796901702881,
3.121021032333374,
-1.840149998664856,
-1.9775010347366333,
1.3897160291671753,
-0.7462270259857178,
4.027994155883789,
1.6633939743041992,
-1.5155229568481445,
1.5478110313415527,
2.20849... | [
-668099.6875
] | [
-42.424232482910156,
-9.838987350463867,
-11.716940879821777,
-24.60850715637207,
12.488612174987793,
64.07428741455078,
13.398266792297363,
20.0858154296875,
-24.296411514282227,
7.399360656738281,
5.745350360870361,
107.14899444580078,
8.785727500915527,
28.005918502807617,
-33.3658981... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-1.001278042793274,
0.7872430086135864,
3.043884038925171,
-0.757623016834259,
-0.6630240082740784,
1.334036946296692,
2.589513063430786,
0.515408992767334,
-2.4452719688415527,
-2.5911669731140137,
-1.4242119789123535,
3.161794900894165,
-1.3842359781265259,
-0.33070099353790283,
2.5107... | [
-591662.9375
] | [
3.7718169689178467,
3.3069560527801514,
-2.749965190887451,
-0.844487190246582,
14.652443885803223,
1.7406500577926636,
-13.911874771118164,
-31.106531143188477,
-27.445947647094727,
-1.1945747137069702,
-6.1755852699279785,
-4.76289176940918,
5.27603816986084,
-24.737804412841797,
-22.8... |
[H:26][c:8]1[c:7]([c:10]([c:9]([c:12]2[c:11]1[N:14]([N:16]([C:22]2([H:41])[H:42])[C:20]([H:36])([H:37])[H:38])[H:29])[H:27])[N:13]([H:28])[C:4]3=[N:2][N:15]([C:6]4=[C:5]3[C:21]([N:17]([C:24]([C:23]4([H:43])[H:44])([H:45])[H:46])[C:3](=[O:1])[C:18]([H:30])([H:31])[H:32])([H:39])[H:40])[C:19]([H:33])([H:34])[H:35])[H:25] | [
1.0413539409637451,
2.213793992996216,
4.550442218780518,
0.5117689967155457,
1.2582130432128906,
-1.6438339948654175,
2.003851890563965,
2.5927159786224365,
3.860517978668213,
0.3792630136013031,
0.9208390116691589,
-0.4044010043144226,
1.026155948638916,
1.8410110473632812,
0.467020004... | [
-668068.375
] | [
26.251270294189453,
-5.200913906097412,
-34.75864791870117,
26.775720596313477,
10.02899169921875,
-43.160030364990234,
-16.32322883605957,
25.628019332885742,
64.75774383544922,
-25.82827377319336,
4.6492414474487305,
43.155582427978516,
-28.410886764526367,
-36.8834114074707,
30.390657... |
[H:26][c:8]1[c:7]([c:10]([c:9]([c:12]2[c:11]1[N:14]([N:16]([C:22]2([H:41])[H:42])[C:20]([H:36])([H:37])[H:38])[H:29])[H:27])[N:13]([H:28])[C:4]3=[N:2][N:15]([C:6]4=[C:5]3[C:21]([N:17]([C:24]([C:23]4([H:43])[H:44])([H:45])[H:46])[C:3](=[O:1])[C:18]([H:30])([H:31])[H:32])([H:39])[H:40])[C:19]([H:33])([H:34])[H:35])[H:25] | [
5.55842399597168,
0.8867599964141846,
-0.3980160057544708,
-0.418161004781723,
-0.954505980014801,
1.2210789918899536,
5.515291213989258,
0.11243800073862076,
0.5561000108718872,
0.38795900344848633,
-0.24496300518512726,
0.48064300417900085,
1.7699569463729858,
-0.38432300090789795,
0.8... | [
-668112.9375
] | [
-3.7879676818847656,
-4.065174579620361,
18.03922462463379,
-11.409412384033203,
-9.411737442016602,
11.745638847351074,
-12.640292167663574,
7.099017143249512,
-34.6083869934082,
35.145668029785156,
13.225095748901367,
-17.247726440429688,
-2.0317466259002686,
-23.459300994873047,
33.05... |
[H:41][c:22]1[c:24]([c:27]([c:25]([c:26]([c:23]1[H:42])[F:6])[H:44])[C:11](=[O:3])[C:19]2=[C:20]([N:28]([C:21](=[C:17]2[H:39])[C:15](=[C:14]([H:36])[C:10](=[O:2])/[C:16](=[C:18](/[C:9](=[O:1])[O:7][H:34])\[O:8][H:35])/[H:38])[H:37])[H:45])[H:40])[H:43].[H:48][C:31]([H:49])([H:50])[C:12](=[O:4])[N:30]([H:47])[C:33]([H:5... | [
0.39381900429725647,
3.353271007537842,
-9.957672119140625,
-0.24919399619102478,
0.143312007188797,
-6.110923767089844,
-4.570004940032959,
0.5087379813194275,
0.5267890095710754,
4.856215000152588,
-2.713834047317505,
4.495650768280029,
1.9958909749984741,
1.7178720235824585,
5.4450950... | [
-1030580.6875
] | [
-10.75728702545166,
11.565667152404785,
18.089906692504883,
-14.953113555908203,
-10.927749633789062,
-16.9731502532959,
10.708578109741211,
-13.410455703735352,
0.06404856592416763,
4.308518409729004,
-2.662182569503784,
-2.820812225341797,
1.552315592765808,
-0.26531559228897095,
-7.97... |
[H:27][c:12]1[c:10]([n:2][c:9]([n:3][c:11]1[C:7]2=[C:5]([C:6]3=[C:8]([N:16]2[C:24]4([C:22]([C:20]([N:15]([C:21]([C:23]4([H:44])[H:45])([H:40])[H:41])[C:17]([H:31])([H:32])[H:33])([H:38])[H:39])([H:42])[H:43])[H:46])[C:18]([C:19]([N:14]([C:4]3=[O:1])[H:30])([H:36])[H:37])([H:34])[H:35])[H:25])[N:13]([H:28])[H:29])[H:26] | [
-4.336284160614014,
1.9006869792938232,
2.904589891433716,
-1.3163100481033325,
0.8510140180587769,
-4.432785987854004,
-2.275866985321045,
0.18647600710391998,
-2.416465997695923,
-3.254378080368042,
1.3463300466537476,
3.0034289360046387,
-2.58652400970459,
1.2313289642333984,
0.402164... | [
-668167.625
] | [
-7.92913818359375,
-1.7594869136810303,
-10.764069557189941,
45.94278335571289,
22.869152069091797,
-30.931743621826172,
20.652040481567383,
-1.376752495765686,
68.3735580444336,
-33.292842864990234,
23.30695152282715,
14.971785545349121,
16.855100631713867,
-11.880942344665527,
24.55876... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
1.8966410160064697,
0.39286699891090393,
2.9750890731811523,
1.7483700513839722,
1.919577956199646,
1.3012850284576416,
-1.2461589574813843,
0.5525590181350708,
-2.706939935684204,
3.357820987701416,
2.4258179664611816,
3.6253809928894043,
2.2602789402008057,
1.5838639736175537,
2.536432... | [
-591659.5625
] | [
-7.026105880737305,
16.311492919921875,
17.899436950683594,
-0.5870217084884644,
-31.389999389648438,
23.72402572631836,
-3.574659824371338,
11.021965980529785,
-5.951056957244873,
9.799924850463867,
-3.285203456878662,
-2.654627561569214,
0.4263121485710144,
-22.574979782104492,
-5.6004... |
[H:26][c:8]1[c:7]([c:9]([c:12]2[c:13]([c:11]1[H:28])[c:10]([n:2][c:6]([n:3]2)[N:14]([H:29])[C:5]3=[N:1][C:18]([N:16]([C:19]([N:15]3[H:30])([H:36])[H:37])[C:21]([H:40])([H:41])[C@@:24]4([C:23]([C:22]([C:20]([O:4]4)([H:38])[H:39])([H:42])[H:43])([H:44])[H:45])[H:46])([H:34])[H:35])[C:17]([H:31])([H:32])[H:33])[H:27])[H:2... | [
1.131842017173767,
-1.3394420146942139,
-0.2763029932975769,
2.2526209354400635,
2.6548190116882324,
0.14849700033664703,
3.702219009399414,
1.5780969858169556,
1.5594919919967651,
-2.4403750896453857,
-3.67057204246521,
-0.4028469920158386,
1.225972056388855,
-0.03769399970769882,
-0.19... | [
-668143.0625
] | [
-21.68699073791504,
18.175153732299805,
-2.1938412189483643,
-39.20670700073242,
25.140262603759766,
-36.02592849731445,
0.07594946771860123,
-48.51321792602539,
-0.10195689648389816,
15.320710182189941,
-8.786466598510742,
1.9021731615066528,
-63.05282974243164,
-109.54007720947266,
-43... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
2.1625471115112305,
2.7926700115203857,
1.0548709630966187,
-0.06390099972486496,
2.2844619750976562,
1.0573580265045166,
-1.5094109773635864,
-2.470611095428467,
-0.13163399696350098,
0.6246050000190735,
4.907309055328369,
1.6797319650650024,
0.931842029094696,
3.245582103729248,
1.2164... | [
-591664.875
] | [
-22.840078353881836,
29.389333724975586,
2.3938405513763428,
14.282875061035156,
49.005340576171875,
-1.6621309518814087,
9.100618362426758,
-8.655647277832031,
-1.0655337572097778,
-5.322561264038086,
-4.460513114929199,
-2.0220820903778076,
-11.861892700195312,
-14.863173484802246,
9.2... |
[H:26][c:8]1[c:7]([c:9]([c:12]2[c:13]([c:11]1[H:28])[c:10]([n:2][c:6]([n:3]2)[N:14]([H:29])[C:5]3=[N:1][C:18]([N:16]([C:19]([N:15]3[H:30])([H:36])[H:37])[C:21]([H:40])([H:41])[C@@:24]4([C:23]([C:22]([C:20]([O:4]4)([H:38])[H:39])([H:42])[H:43])([H:44])[H:45])[H:46])([H:34])[H:35])[C:17]([H:31])([H:32])[H:33])[H:27])[H:2... | [
2.264008045196533,
3.0214710235595703,
0.8286389708518982,
-1.2541320323944092,
2.034791946411133,
-0.9325839877128601,
-1.6490910053253174,
3.473120927810669,
0.8934440016746521,
3.2634758949279785,
-2.2205491065979004,
0.10670600086450577,
1.373020052909851,
2.6856160163879395,
-0.0622... | [
-668147.5
] | [
-8.21204948425293,
9.00435733795166,
-11.306702613830566,
-8.894231796264648,
-17.752422332763672,
-30.387184143066406,
32.309471130371094,
17.444290161132812,
-18.48735809326172,
2.5784683227539062,
4.933224201202393,
-0.23192881047725677,
122.14598083496094,
-16.232934951782227,
28.601... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
1.7540019750595093,
-0.1007940024137497,
-2.053363084793091,
-0.18057900667190552,
0.8266090154647827,
-1.2042900323867798,
-0.44697698950767517,
1.4548170566558838,
3.8102760314941406,
0.06915099918842316,
0.8662800192832947,
-3.9608170986175537,
0.6041359901428223,
0.5059549808502197,
... | [
-591661.125
] | [
-35.806758880615234,
0.969565212726593,
-18.13043212890625,
37.72593307495117,
-8.860793113708496,
-33.910362243652344,
-1.1318720579147339,
-1.2367947101593018,
2.2480320930480957,
1.262671709060669,
1.4358786344528198,
5.384394645690918,
-0.21749736368656158,
-0.1227538213133812,
32.05... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-0.9425879716873169,
2.869503974914551,
1.5197540521621704,
-0.17849700152873993,
0.9003000259399414,
2.2335410118103027,
2.2643990516662598,
-2.242198944091797,
-0.9887549877166748,
-1.5077110528945923,
2.433319091796875,
4.067119121551514,
-0.8597189784049988,
2.061224937438965,
2.5052... | [
-591668.6875
] | [
-1.9212732315063477,
23.494054794311523,
-34.306846618652344,
-11.656299591064453,
-4.141368389129639,
25.412797927856445,
-9.033784866333008,
12.747711181640625,
12.17343521118164,
2.4612605571746826,
-12.418227195739746,
18.579517364501953,
18.037532806396484,
-38.14789962768555,
23.10... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
1.3684509992599487,
2.9331860542297363,
-0.6494629979133606,
-0.46151798963546753,
2.294538974761963,
0.5058490037918091,
-0.1867389976978302,
-2.602957010269165,
2.0207040309906006,
-0.5600200295448303,
4.774341106414795,
-0.3500329852104187,
0.1879120022058487,
3.279670000076294,
-0.17... | [
-591635.375
] | [
-15.867926597595215,
52.3461799621582,
-16.998510360717773,
47.734527587890625,
-44.541748046875,
-16.358877182006836,
-12.680924415588379,
-30.590364456176758,
48.39400863647461,
-20.17595863342285,
53.42573547363281,
-9.178006172180176,
-3.9735546112060547,
-49.43336486816406,
27.90859... |
[H:26][c:8]1[c:7]([c:9]([c:12]2[c:13]([c:11]1[H:28])[c:10]([n:2][c:6]([n:3]2)[N:14]([H:29])[C:5]3=[N:1][C:18]([N:16]([C:19]([N:15]3[H:30])([H:36])[H:37])[C:21]([H:40])([H:41])[C@@:24]4([C:23]([C:22]([C:20]([O:4]4)([H:38])[H:39])([H:42])[H:43])([H:44])[H:45])[H:46])([H:34])[H:35])[C:17]([H:31])([H:32])[H:33])[H:27])[H:2... | [
2.5438930988311768,
0.749580979347229,
-0.6873329877853394,
0.41840600967407227,
-0.2974019944667816,
2.921067953109741,
2.451385974884033,
-1.5676759481430054,
3.137162923812866,
0.8319100141525269,
2.4028170108795166,
-4.397334098815918,
2.032371997833252,
0.7557399868965149,
0.5700370... | [
-668093.5625
] | [
-16.356046676635742,
2.687885046005249,
72.57540893554688,
45.27815628051758,
52.17823791503906,
-28.659404754638672,
-8.538934707641602,
36.47748947143555,
-22.555566787719727,
-6.553822994232178,
-8.97508430480957,
29.419143676757812,
-1.308003306388855,
76.0448989868164,
-155.29798889... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
1.5687450170516968,
2.494370937347412,
2.2648239135742188,
0.7710909843444824,
0.3638710081577301,
2.417387008666992,
-0.8782680034637451,
-1.882606029510498,
-1.8412820100784302,
1.7969330549240112,
1.2787410020828247,
4.7515082359313965,
1.3064930438995361,
1.46943199634552,
3.07962799... | [
-591665.8125
] | [
4.182727336883545,
-13.110918998718262,
51.80974578857422,
13.051877975463867,
28.47329330444336,
41.30207443237305,
8.825222969055176,
30.56912612915039,
-15.960938453674316,
-6.089034557342529,
4.886617660522461,
-3.8375682830810547,
1.566339135169983,
-16.88559341430664,
-30.376871109... |
[H:26][c:8]1[c:7]([c:10]([c:9]([c:12]2[c:11]1[N:14]([N:16]([C:22]2([H:41])[H:42])[C:20]([H:36])([H:37])[H:38])[H:29])[H:27])[N:13]([H:28])[C:4]3=[N:2][N:15]([C:6]4=[C:5]3[C:21]([N:17]([C:24]([C:23]4([H:43])[H:44])([H:45])[H:46])[C:3](=[O:1])[C:18]([H:30])([H:31])[H:32])([H:39])[H:40])[C:19]([H:33])([H:34])[H:35])[H:25] | [
2.9066500663757324,
-1.6215649843215942,
-4.586394786834717,
-0.6769970059394836,
1.305588960647583,
-0.20023000240325928,
2.1974549293518066,
-0.7028520107269287,
-4.975450038909912,
-0.11028800159692764,
0.16346800327301025,
-0.5274890065193176,
0.12621699273586273,
0.07802700251340866,
... | [
-668114.1875
] | [
-3.4662532806396484,
15.576055526733398,
3.3041694164276123,
8.816170692443848,
2.0603995323181152,
9.657005310058594,
-12.296168327331543,
-27.917835235595703,
6.8943705558776855,
21.120988845825195,
-27.055389404296875,
-39.66309356689453,
1.3986011743545532,
2.877107858657837,
19.2331... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-2.293394088745117,
1.4106810092926025,
0.7219899892807007,
-1.0874600410461426,
-0.370045006275177,
1.0821880102157593,
4.052440166473389,
-0.2406029999256134,
0.12593699991703033,
-3.773643970489502,
-0.5377089977264404,
1.6965149641036987,
-2.3440840244293213,
0.21988900005817413,
1.0... | [
-591641.6875
] | [
8.125126838684082,
65.0392837524414,
-42.78707504272461,
-10.903876304626465,
-76.26134490966797,
22.186498641967773,
-9.684696197509766,
-13.427193641662598,
-11.97907829284668,
-19.23594856262207,
-2.141610622406006,
-5.776004791259766,
47.05243682861328,
-91.19026947021484,
45.5172195... |
[H:41][c:22]1[c:24]([c:27]([c:25]([c:26]([c:23]1[H:42])[F:6])[H:44])[C:11](=[O:3])[C:19]2=[C:20]([N:28]([C:21](=[C:17]2[H:39])[C:15](=[C:14]([H:36])[C:10](=[O:2])/[C:16](=[C:18](/[C:9](=[O:1])[O:7][H:34])\[O:8][H:35])/[H:38])[H:37])[H:45])[H:40])[H:43].[H:48][C:31]([H:49])([H:50])[C:12](=[O:4])[N:30]([H:47])[C:33]([H:5... | [
2.808238983154297,
5.148212909698486,
-8.380948066711426,
2.054927110671997,
1.8936749696731567,
-4.572421073913574,
-2.2676119804382324,
2.1462550163269043,
2.0987610816955566,
-3.9789950847625732,
-5.409926891326904,
1.7448049783706665,
-0.01483600027859211,
-3.9785449504852295,
0.4776... | [
-1030582.0625
] | [
-10.831977844238281,
11.143688201904297,
17.706125259399414,
-16.741294860839844,
-9.542725563049316,
-16.06553840637207,
14.35467529296875,
-4.5461344718933105,
2.70241379737854,
-1.548598051071167,
-0.7726477980613708,
-3.240762233734131,
-3.1607229709625244,
9.3109769821167,
7.4210329... |
[H:27][c:12]1[c:10]([n:2][c:9]([n:3][c:11]1[C:7]2=[C:5]([C:6]3=[C:8]([N:16]2[C:24]4([C:22]([C:20]([N:15]([C:21]([C:23]4([H:44])[H:45])([H:40])[H:41])[C:17]([H:31])([H:32])[H:33])([H:38])[H:39])([H:42])[H:43])[H:46])[C:18]([C:19]([N:14]([C:4]3=[O:1])[H:30])([H:36])[H:37])([H:34])[H:35])[H:25])[N:13]([H:28])[H:29])[H:26] | [
-2.3261759281158447,
-4.4404120445251465,
-2.1222870349884033,
-3.9696590900421143,
2.5993781089782715,
1.2905089855194092,
-2.104238986968994,
1.3926960229873657,
1.3657629489898682,
-1.3344110250473022,
-3.8968539237976074,
-1.701936960220337,
-2.3082640171051025,
-1.8805509805679321,
... | [
-668123.375
] | [
-37.892574310302734,
-4.110297679901123,
10.51755428314209,
-46.8661003112793,
68.00117492675781,
0.9645088911056519,
122.57044219970703,
-83.57927703857422,
-33.12722396850586,
36.174461364746094,
-28.072324752807617,
-49.49378967285156,
46.2454948425293,
-21.267303466796875,
-16.194299... |
[H:27][c:12]1[c:10]([n:2][c:9]([n:3][c:11]1[C:7]2=[C:5]([C:6]3=[C:8]([N:16]2[C:24]4([C:22]([C:20]([N:15]([C:21]([C:23]4([H:44])[H:45])([H:40])[H:41])[C:17]([H:31])([H:32])[H:33])([H:38])[H:39])([H:42])[H:43])[H:46])[C:18]([C:19]([N:14]([C:4]3=[O:1])[H:30])([H:36])[H:37])([H:34])[H:35])[H:25])[N:13]([H:28])[H:29])[H:26] | [
0.8800309896469116,
-1.8344650268554688,
4.9800591468811035,
-0.4134570062160492,
-4.664046764373779,
-2.4163870811462402,
-0.7364720106124878,
-2.5132999420166016,
-1.5571750402450562,
0.7552030086517334,
-0.9059749841690063,
4.2315168380737305,
0.5106520056724548,
-2.198880910873413,
1... | [
-668160.0625
] | [
11.091337203979492,
-30.287981033325195,
10.397127151489258,
12.180825233459473,
-64.11585235595703,
-9.418408393859863,
6.570762634277344,
24.075857162475586,
40.944984436035156,
-21.39670753479004,
36.09904479980469,
-4.483809947967529,
-2.7804336547851562,
-6.118792533874512,
44.60021... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
-0.31703999638557434,
0.4950439929962158,
3.340100049972534,
-0.9306359887123108,
-0.39142900705337524,
1.3062750101089478,
1.9867080450057983,
0.7984319925308228,
-2.7543959617614746,
-2.575308084487915,
-1.2126820087432861,
3.3590199947357178,
-1.2018389701843262,
-0.2669369876384735,
... | [
-591627.125
] | [
-92.26493072509766,
-25.5190486907959,
-16.136789321899414,
-3.8393611907958984,
-9.240528106689453,
52.558349609375,
-2.3923487663269043,
11.139944076538086,
-35.900062561035156,
15.367201805114746,
12.580977439880371,
-0.387174129486084,
5.295446395874023,
-27.049205780029297,
-12.6840... |
[H:27][c:12]1[c:10]([n:2][c:9]([n:3][c:11]1[C:7]2=[C:5]([C:6]3=[C:8]([N:16]2[C:24]4([C:22]([C:20]([N:15]([C:21]([C:23]4([H:44])[H:45])([H:40])[H:41])[C:17]([H:31])([H:32])[H:33])([H:38])[H:39])([H:42])[H:43])[H:46])[C:18]([C:19]([N:14]([C:4]3=[O:1])[H:30])([H:36])[H:37])([H:34])[H:35])[H:25])[N:13]([H:28])[H:29])[H:26] | [
1.4344379901885986,
-5.230435848236084,
-1.3246899843215942,
1.7843830585479736,
3.0454890727996826,
-3.272939920425415,
0.23649099469184875,
1.1438610553741455,
-3.1853458881378174,
0.7469580173492432,
-4.407488822937012,
-0.8389840126037598,
1.2135130167007446,
-1.9419920444488525,
-2.... | [
-668107.1875
] | [
76.83261108398438,
-26.145225524902344,
-66.03685760498047,
24.95185661315918,
-22.47794532775879,
34.87689971923828,
66.25243377685547,
-9.211294174194336,
57.002105712890625,
-59.1145133972168,
10.7481107711792,
35.89896011352539,
-12.944034576416016,
-41.84310531616211,
8.798794746398... |
[H:26][c:8]1[c:7]([c:10]([c:9]([c:12]2[c:11]1[N:14]([N:16]([C:22]2([H:41])[H:42])[C:20]([H:36])([H:37])[H:38])[H:29])[H:27])[N:13]([H:28])[C:4]3=[N:2][N:15]([C:6]4=[C:5]3[C:21]([N:17]([C:24]([C:23]4([H:43])[H:44])([H:45])[H:46])[C:3](=[O:1])[C:18]([H:30])([H:31])[H:32])([H:39])[H:40])[C:19]([H:33])([H:34])[H:35])[H:25] | [
-6.538226127624512,
0.4087879955768585,
0.6975629925727844,
0.06490200012922287,
0.4428339898586273,
1.5007109642028809,
-5.504143238067627,
0.20068399608135223,
0.06650800257921219,
-0.588549017906189,
0.38432300090789795,
0.3691970109939575,
-1.9531840085983276,
0.8036440014839172,
0.5... | [
-668119.1875
] | [
21.0932559967041,
-3.8754007816314697,
-0.6837088465690613,
1.041478157043457,
4.480846405029297,
6.829622268676758,
-28.911808013916016,
19.027360916137695,
-9.268997192382812,
-32.59165954589844,
0.015608962625265121,
-25.99956703186035,
3.9974477291107178,
9.349374771118164,
-18.65887... |
[H:27][c:12]1[c:10]([n:2][c:9]([n:3][c:11]1[C:7]2=[C:5]([C:6]3=[C:8]([N:16]2[C:24]4([C:22]([C:20]([N:15]([C:21]([C:23]4([H:44])[H:45])([H:40])[H:41])[C:17]([H:31])([H:32])[H:33])([H:38])[H:39])([H:42])[H:43])[H:46])[C:18]([C:19]([N:14]([C:4]3=[O:1])[H:30])([H:36])[H:37])([H:34])[H:35])[H:25])[N:13]([H:28])[H:29])[H:26] | [
0.09536200016736984,
-4.926313877105713,
-2.474940061569214,
1.7065759897232056,
2.779670000076294,
-3.621385097503662,
1.6945029497146606,
1.3974380493164062,
-1.6893210411071777,
-0.19808700680732727,
-4.338788032531738,
-1.4603300094604492,
0.395920991897583,
-1.9454549551010132,
-2.2... | [
-668171.875
] | [
5.389364719390869,
-5.818053245544434,
-28.750492095947266,
-2.040600061416626,
8.175843238830566,
0.018684981390833855,
-18.1641845703125,
-31.280906677246094,
18.26410484313965,
4.0045485496521,
-18.602697372436523,
-0.8159409165382385,
5.230123996734619,
-2.3389217853546143,
15.126276... |
[H:26][c:8]1[c:7]([c:9]([c:12]2[c:13]([c:11]1[H:28])[c:10]([n:2][c:6]([n:3]2)[N:14]([H:29])[C:5]3=[N:1][C:18]([N:16]([C:19]([N:15]3[H:30])([H:36])[H:37])[C:21]([H:40])([H:41])[C@@:24]4([C:23]([C:22]([C:20]([O:4]4)([H:38])[H:39])([H:42])[H:43])([H:44])[H:45])[H:46])([H:34])[H:35])[C:17]([H:31])([H:32])[H:33])[H:27])[H:2... | [
0.8326299786567688,
-0.6375730037689209,
-2.7333149909973145,
0.003010000102221966,
2.5032849311828613,
-0.21603800356388092,
2.3251678943634033,
2.241424083709717,
-0.2922849953174591,
-0.4755139946937561,
-0.7203220129013062,
0.9419739842414856,
0.26024600863456726,
0.40941599011421204,
... | [
-668151.4375
] | [
-3.3430275917053223,
13.700571060180664,
-10.741042137145996,
-34.837833404541016,
16.12374496459961,
17.189422607421875,
-4.4055657386779785,
-11.71383285522461,
-27.962574005126953,
-7.2228288650512695,
-2.6070690155029297,
23.08156967163086,
-53.33407211303711,
-108.7557373046875,
-15... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
0.4104360044002533,
-0.42543500661849976,
-2.1142868995666504,
0.2727470099925995,
-1.2390539646148682,
-0.010591999627649784,
0.7608619928359985,
1.9107149839401245,
3.923095941543579,
0.6012189984321594,
-3.100970983505249,
-1.9602279663085938,
0.37672001123428345,
-1.4644440412521362,
... | [
-591661.4375
] | [
1.4114187955856323,
-16.817060470581055,
-13.465973854064941,
8.854805946350098,
-20.215869903564453,
-24.20772933959961,
6.994885444641113,
20.378538131713867,
0.6134880781173706,
-9.25006103515625,
2.2853167057037354,
-9.638188362121582,
-4.381299018859863,
-55.18521499633789,
10.65917... |
[H:27][c:12]1[c:10]([n:2][c:9]([n:3][c:11]1[C:7]2=[C:5]([C:6]3=[C:8]([N:16]2[C:24]4([C:22]([C:20]([N:15]([C:21]([C:23]4([H:44])[H:45])([H:40])[H:41])[C:17]([H:31])([H:32])[H:33])([H:38])[H:39])([H:42])[H:43])[H:46])[C:18]([C:19]([N:14]([C:4]3=[O:1])[H:30])([H:36])[H:37])([H:34])[H:35])[H:25])[N:13]([H:28])[H:29])[H:26] | [
2.5636260509490967,
4.846114158630371,
0.7901639938354492,
-4.7261810302734375,
1.7886559963226318,
-0.735729992389679,
-2.5036699771881104,
0.7450159788131714,
-0.6335449814796448,
2.6561930179595947,
3.6666131019592285,
0.960204005241394,
0.1473820060491562,
2.955483913421631,
0.478305... | [
-668123.4375
] | [
-8.722918510437012,
30.49056625366211,
-7.706676959991455,
41.48238754272461,
-30.918712615966797,
-14.82152271270752,
15.63277816772461,
-40.768192291259766,
-31.12948989868164,
-24.15186882019043,
-69.18145751953125,
-1.7778303623199463,
29.450519561767578,
16.116565704345703,
-9.35195... |
[H:17][c:9]1[c:7]([n:3][c:8]([c:10]([c:11]1[C:6]2=[N:2][C:5](=[N:1][N:13]2[N:12]([H:19])[H:20])[S:4][H:14])[H:18])[H:16])[H:15] | [
1.2548270225524902,
-1.5718849897384644,
2.4415841102600098,
1.4335010051727295,
0.6619110107421875,
2.2422358989715576,
-0.6596469879150391,
2.8300249576568604,
-1.8859130144119263,
2.4550559520721436,
-0.6021260023117065,
4.574374198913574,
1.694018006324768,
-0.48312699794769287,
3.01... | [
-591654.6875
] | [
10.376948356628418,
-9.17170524597168,
3.9078245162963867,
27.850730895996094,
-3.3058152198791504,
51.531578063964844,
4.288090229034424,
31.49631118774414,
9.09912109375,
1.0726011991500854,
13.638066291809082,
-2.2836897373199463,
-17.645248413085938,
32.33005905151367,
-26.3239746093... |
[H:26][c:8]1[c:7]([c:9]([c:12]2[c:13]([c:11]1[H:28])[c:10]([n:2][c:6]([n:3]2)[N:14]([H:29])[C:5]3=[N:1][C:18]([N:16]([C:19]([N:15]3[H:30])([H:36])[H:37])[C:21]([H:40])([H:41])[C@@:24]4([C:23]([C:22]([C:20]([O:4]4)([H:38])[H:39])([H:42])[H:43])([H:44])[H:45])[H:46])([H:34])[H:35])[C:17]([H:31])([H:32])[H:33])[H:27])[H:2... | [
-0.7359390258789062,
-0.894553005695343,
-1.5871700048446655,
-0.907351016998291,
0.032416000962257385,
2.4407200813293457,
0.4895699918270111,
-1.8454689979553223,
2.36198091506958,
1.9781850576400757,
0.8182290196418762,
-3.1632919311523438,
-1.0629069805145264,
-0.5248619914054871,
-0... | [
-668147.6875
] | [
13.860796928405762,
-30.466981887817383,
-23.850727081298828,
-12.45020866394043,
17.228178024291992,
20.85204315185547,
5.036354064941406,
-18.884550094604492,
-1.3879430294036865,
-2.874061346054077,
-21.120765686035156,
-2.4192824363708496,
-11.306190490722656,
35.0909423828125,
-67.5... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.