smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
3.1921820640563965,
-4.133224010467529,
1.091441035270691,
2.291801929473877,
-2.7650539875030518,
2.5608580112457275,
-4.025775909423828,
0.5067520141601562,
1.8689990043640137,
-1.9082969427108765,
2.152987003326416,
2.5333800315856934,
1.56312096118927,
3.6073501110076904,
1.855924010... | [
-2326506.75
] | [
-46.65407943725586,
44.68144226074219,
6.883490562438965,
-11.525652885437012,
-19.544322967529297,
-83.4878921508789,
-11.080741882324219,
-12.793856620788574,
-8.616193771362305,
12.702034950256348,
-17.10392189025879,
-79.76092529296875,
-120.85665893554688,
9.681699752807617,
111.955... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:2])[O-:1])[H:27] | [
2.462027072906494,
3.395643949508667,
1.3212729692459106,
1.7715619802474976,
4.266918182373047,
3.1544580459594727,
-0.1821269989013672,
2.2179789543151855,
-3.833843946456909,
1.4189900159835815,
0.1502780020236969,
-3.432636022567749,
2.5243868827819824,
-3.0620510578155518,
-1.907928... | [
-2326525.5
] | [
-6.073806285858154,
11.310453414916992,
4.300779819488525,
-22.48924446105957,
-7.115267753601074,
4.3013715744018555,
-8.048598289489746,
-10.270979881286621,
41.68327713012695,
-29.436920166015625,
3.4685051441192627,
7.10925817489624,
37.253475189208984,
17.590621948242188,
-27.340560... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:2])[O-:1])[H:27] | [
-3.192441940307617,
0.11704699695110321,
-4.359823226928711,
-3.6177520751953125,
0.4469209909439087,
-2.3275420665740967,
-1.895143985748291,
-2.9551799297332764,
2.658849000930786,
-2.1258959770202637,
-0.18534399569034576,
2.7877559661865234,
-0.6698570251464844,
3.1786019802093506,
2... | [
-2326508.5
] | [
36.372528076171875,
2.6830055713653564,
49.773834228515625,
-140.7033233642578,
50.55497360229492,
165.2983856201172,
1.3105041980743408,
1.2236855030059814,
-13.55681037902832,
6.564517974853516,
-51.99703598022461,
25.131507873535156,
-70.65209197998047,
5.627396583557129,
59.722705841... |
[H:36][c:18]1[c:20]([c:23]([n+:28]([c:24]([c:21]1[H:39])[C:31]([C:32]([H:47])([H:48])[N:27]([H:42])[C:12]2=[N:8][C:13](=[C:14]([N:25]([C:10]2=[O:1])[C:29]([H:43])([H:44])[C:11](=[O:2])[N:26]([H:41])[C:30]([H:45])([H:46])[c:16]3[c:22]([c:19]([c:17]([c:15]([n:9]3)[H:34])[H:35])[H:37])[Cl:7])[Cl:6])[H:33])([F:4])[F:5])[O-... | [
0.9359239935874939,
-0.5847240090370178,
-0.5656880140304565,
-2.6863179206848145,
0.35833799839019775,
1.8300199508666992,
5.169715881347656,
-1.8094379901885986,
3.9279110431671143,
6.752306938171387,
-0.5066829919815063,
2.083559036254883,
6.080871105194092,
-0.8674330115318298,
0.006... | [
-2470272
] | [
-9.020573616027832,
-1.0906375646591187,
7.715818405151367,
10.375280380249023,
-44.457237243652344,
-35.688621520996094,
5.928122043609619,
71.69108581542969,
63.771812438964844,
10.408883094787598,
0.2122536599636078,
-7.705656051635742,
2.0926811695098877,
-17.511810302734375,
12.4696... |
[H:36][c:18]1[c:20]([c:23]([n+:28]([c:24]([c:21]1[H:39])[C:31]([C:32]([H:47])([H:48])[N:27]([H:42])[C:12]2=[N:8][C:13](=[C:14]([N:25]([C:10]2=[O:1])[C:29]([H:43])([H:44])[C:11](=[O:2])[N:26]([H:41])[C:30]([H:45])([H:46])[c:16]3[c:22]([c:19]([c:17]([c:15]([n:9]3)[H:34])[H:35])[H:37])[Cl:7])[Cl:6])[H:33])([F:4])[F:5])[O-... | [
-0.5237860083580017,
-1.5514400005340576,
-0.12236600369215012,
-2.7687671184539795,
1.8574119806289673,
1.2878589630126953,
5.4429121017456055,
-0.047148000448942184,
1.7464250326156616,
5.738921165466309,
-1.8412100076675415,
-0.2545759975910187,
3.9053540229797363,
-2.955142021179199,
... | [
-2470263
] | [
2.084547758102417,
25.488189697265625,
0.3713540732860565,
-2.7918128967285156,
21.420461654663086,
9.247483253479004,
-8.278575897216797,
10.677420616149902,
-8.106432914733887,
-40.59817123413086,
7.608330726623535,
-23.680253982543945,
-2.4132394790649414,
-23.615633010864258,
1.83475... |
[H:36][c:18]1[c:20]([c:23]([n+:28]([c:24]([c:21]1[H:39])[C:31]([C:32]([H:47])([H:48])[N:27]([H:42])[C:12]2=[N:8][C:13](=[C:14]([N:25]([C:10]2=[O:1])[C:29]([H:43])([H:44])[C:11](=[O:2])[N:26]([H:41])[C:30]([H:45])([H:46])[c:16]3[c:22]([c:19]([c:17]([c:15]([n:9]3)[H:34])[H:35])[H:37])[Cl:7])[Cl:6])[H:33])([F:4])[F:5])[O-... | [
-0.43870899081230164,
-1.1540180444717407,
1.6685689687728882,
-3.226454973220825,
2.2554080486297607,
2.081825017929077,
3.9336910247802734,
-0.07584600150585175,
-2.5393810272216797,
4.703643798828125,
-2.6883199214935303,
-1.8007090091705322,
4.055880069732666,
-3.3433609008789062,
0.... | [
-2470266
] | [
4.519364356994629,
-0.8806061148643494,
-4.4057793617248535,
17.46478843688965,
11.210346221923828,
5.697017669677734,
15.33942985534668,
-31.71341896057129,
-59.99428939819336,
-14.741933822631836,
-4.271973609924316,
-20.028554916381836,
-35.72880935668945,
17.806150436401367,
-8.48974... |
[H:36][c:18]1[c:20]([c:23]([n+:28]([c:24]([c:21]1[H:39])[C:31]([C:32]([H:47])([H:48])[N:27]([H:42])[C:12]2=[N:8][C:13](=[C:14]([N:25]([C:10]2=[O:1])[C:29]([H:43])([H:44])[C:11](=[O:2])[N:26]([H:41])[C:30]([H:45])([H:46])[c:16]3[c:22]([c:19]([c:17]([c:15]([n:9]3)[H:34])[H:35])[H:37])[Cl:7])[Cl:6])[H:33])([F:4])[F:5])[O-... | [
0.36928901076316833,
-1.2688939571380615,
2.160830020904541,
-2.650325059890747,
2.190048933029175,
2.6562180519104004,
3.291733980178833,
0.07485699653625488,
-3.496860980987549,
4.076927185058594,
-2.6693899631500244,
-3.3501269817352295,
4.231873989105225,
-3.176403045654297,
-1.18960... | [
-2470302.25
] | [
15.360468864440918,
8.165398597717285,
-28.015380859375,
2.706815481185913,
-1.6462243795394897,
4.043017864227295,
-55.881919860839844,
-3.0849406719207764,
-75.56362915039062,
-4.857049465179443,
2.893718719482422,
34.28310012817383,
20.7496337890625,
-13.166935920715332,
12.0127058029... |
[H:36][c:18]1[c:20]([c:23]([n+:28]([c:24]([c:21]1[H:39])[C:31]([C:32]([H:47])([H:48])[N:27]([H:42])[C:12]2=[N:8][C:13](=[C:14]([N:25]([C:10]2=[O:1])[C:29]([H:43])([H:44])[C:11](=[O:2])[N:26]([H:41])[C:30]([H:45])([H:46])[c:16]3[c:22]([c:19]([c:17]([c:15]([n:9]3)[H:34])[H:35])[H:37])[Cl:7])[Cl:6])[H:33])([F:4])[F:5])[O-... | [
1.117475986480713,
0.3965339958667755,
0.1627970039844513,
-1.7338069677352905,
3.136526107788086,
0.39512699842453003,
4.383791923522949,
-3.8466439247131348,
5.36327600479126,
5.369349002838135,
-1.5514930486679077,
4.4867119789123535,
5.357972145080566,
-1.125825047492981,
2.368716001... | [
-2470271.75
] | [
10.264731407165527,
-31.325056076049805,
35.14311218261719,
0.4205419421195984,
16.824594497680664,
16.13728141784668,
-5.75963020324707,
26.576446533203125,
41.67924880981445,
10.502634048461914,
-2.4386966228485107,
3.836043357849121,
-23.026874542236328,
-18.22360610961914,
3.64505743... |
[H:36][c:18]1[c:20]([c:23]([n+:28]([c:24]([c:21]1[H:39])[C:31]([C:32]([H:47])([H:48])[N:27]([H:42])[C:12]2=[N:8][C:13](=[C:14]([N:25]([C:10]2=[O:1])[C:29]([H:43])([H:44])[C:11](=[O:2])[N:26]([H:41])[C:30]([H:45])([H:46])[c:16]3[c:22]([c:19]([c:17]([c:15]([n:9]3)[H:34])[H:35])[H:37])[Cl:7])[Cl:6])[H:33])([F:4])[F:5])[O-... | [
-0.6089869737625122,
-1.3056960105895996,
1.9207710027694702,
-2.7844409942626953,
2.19022798538208,
3.6749351024627686,
4.631649971008301,
0.21291199326515198,
-1.1643320322036743,
3.998518943786621,
-2.3170158863067627,
-2.2981200218200684,
2.858799934387207,
-3.4892799854278564,
-1.00... | [
-2470286.25
] | [
-11.156890869140625,
-29.17548942565918,
-23.10147476196289,
-10.761886596679688,
-7.8585309982299805,
-8.033814430236816,
-8.974549293518066,
30.447769165039062,
-67.84337615966797,
39.906700134277344,
5.229217052459717,
-51.023433685302734,
-7.2596282958984375,
-36.851558685302734,
28.... |
[H:36][c:18]1[c:20]([c:23]([n+:28]([c:24]([c:21]1[H:39])[C:31]([C:32]([H:47])([H:48])[N:27]([H:42])[C:12]2=[N:8][C:13](=[C:14]([N:25]([C:10]2=[O:1])[C:29]([H:43])([H:44])[C:11](=[O:2])[N:26]([H:41])[C:30]([H:45])([H:46])[c:16]3[c:22]([c:19]([c:17]([c:15]([n:9]3)[H:34])[H:35])[H:37])[Cl:7])[Cl:6])[H:33])([F:4])[F:5])[O-... | [
-1.6453460454940796,
-0.6760560274124146,
0.16943800449371338,
-2.8871800899505615,
3.4885430335998535,
-0.3685089945793152,
4.834815979003906,
0.02697099931538105,
0.10794399678707123,
4.483822822570801,
-2.058115005493164,
-2.01328706741333,
2.686755895614624,
-3.210827112197876,
-1.58... | [
-2470279.5
] | [
46.27743148803711,
18.353355407714844,
-18.808992385864258,
-4.791625499725342,
-7.972375392913818,
20.474140167236328,
31.69513702392578,
42.83934020996094,
-48.018333435058594,
-34.31190490722656,
8.497014999389648,
23.996450424194336,
2.101184844970703,
9.488648414611816,
25.685533523... |
[H:36][c:18]1[c:20]([c:23]([n+:28]([c:24]([c:21]1[H:39])[C:31]([C:32]([H:47])([H:48])[N:27]([H:42])[C:12]2=[N:8][C:13](=[C:14]([N:25]([C:10]2=[O:1])[C:29]([H:43])([H:44])[C:11](=[O:2])[N:26]([H:41])[C:30]([H:45])([H:46])[c:16]3[c:22]([c:19]([c:17]([c:15]([n:9]3)[H:34])[H:35])[H:37])[Cl:7])[Cl:6])[H:33])([F:4])[F:5])[O-... | [
-2.3754100799560547,
-0.6074190139770508,
0.5995140075683594,
-4.472211837768555,
2.643057107925415,
2.3785400390625,
4.484066009521484,
0.49154001474380493,
0.1537580043077469,
3.6725709438323975,
-0.7396460175514221,
-2.3540520668029785,
2.2138559818267822,
-2.2415640354156494,
-1.9465... | [
-2470274.5
] | [
-2.815439224243164,
-2.3257033824920654,
2.552521228790283,
20.288158416748047,
-13.31570053100586,
-14.75699234008789,
14.815282821655273,
45.32162857055664,
-16.368131637573242,
-3.7769479751586914,
6.831401348114014,
17.414281845092773,
-8.242264747619629,
-18.816715240478516,
4.68627... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-0.4420199990272522,
4.406199932098389,
0.5237169861793518,
2.7000629901885986,
-1.4413989782333374,
0.5283949971199036,
-2.2835309505462646,
1.6928149461746216,
0.9610959887504578,
-0.4412820041179657,
-2.207597017288208,
0.3242639899253845,
-0.6428840160369873,
-0.9389169812202454,
0.8... | [
-5038810.5
] | [
15.112982749938965,
-15.207286834716797,
0.3997189402580261,
-14.254631042480469,
13.812084197998047,
-0.5396185517311096,
15.699246406555176,
-3.5866425037384033,
-5.628967761993408,
-6.03276252746582,
41.737300872802734,
6.841312408447266,
0.29433026909828186,
-63.24700164794922,
-12.0... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-0.7885850071907043,
4.23661994934082,
-0.0009480000007897615,
0.4784129858016968,
-2.1025168895721436,
-0.5367550253868103,
0.9449020028114319,
2.878981113433838,
2.664423942565918,
2.2627689838409424,
-1.3083850145339966,
2.0421199798583984,
1.290910005569458,
-0.31248998641967773,
2.0... | [
-5038785.5
] | [
4.180561065673828,
-23.50552749633789,
8.446693420410156,
3.945769786834717,
-31.366605758666992,
-9.989855766296387,
-19.417652130126953,
-40.144737243652344,
-43.81441116333008,
-105.00154876708984,
75.3042984008789,
-109.90689086914062,
56.84630584716797,
-32.762733459472656,
65.36375... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-0.14932399988174438,
-2.1195778846740723,
-2.1956169605255127,
2.73882794380188,
1.7684160470962524,
2.3217670917510986,
-2.1010210514068604,
-0.43307799100875854,
-0.09242100268602371,
-1.4441879987716675,
2.131822109222412,
1.8225959539413452,
-0.30308499932289124,
1.3875679969787598,
... | [
-5038811.5
] | [
11.45038890838623,
14.466869354248047,
11.032416343688965,
-7.041489601135254,
-0.11880148202180862,
-9.557147979736328,
19.48301887512207,
4.084927082061768,
5.094612121582031,
35.399471282958984,
-24.3596134185791,
1.400140404701233,
-70.65547180175781,
55.46490478515625,
35.3647270202... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
2.2906320095062256,
0.1942259967327118,
-4.14092493057251,
3.3486149311065674,
-1.6784930229187012,
-3.8465869426727295,
-0.21664200723171234,
4.278329849243164,
-0.9700350165367126,
-2.3734068870544434,
2.4380109310150146,
-1.2516549825668335,
-3.899545907974243,
-0.8795130252838135,
-0... | [
-2326576
] | [
5.983866214752197,
-23.768962860107422,
36.81513214111328,
-22.582916259765625,
29.96153450012207,
23.497488021850586,
-10.308326721191406,
-26.77628517150879,
4.474938869476318,
31.120033264160156,
1.4000170230865479,
21.817296981811523,
-57.14730453491211,
75.80890655517578,
-53.496479... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
0.889494001865387,
3.5975940227508545,
2.619680881500244,
1.9877580404281616,
-1.9593260288238525,
-0.7623550295829773,
-1.4506009817123413,
2.540447950363159,
0.6412910223007202,
-1.986981987953186,
-0.4497939944267273,
-0.13666099309921265,
-0.7050780057907104,
-0.2820340096950531,
-0.... | [
-5038810
] | [
10.219954490661621,
-11.870701789855957,
-7.947309970855713,
-5.062673091888428,
7.618469715118408,
3.236077070236206,
13.705360412597656,
-8.979866981506348,
-5.210500240325928,
75.53971862792969,
15.473514556884766,
-14.798177719116211,
-100.5904541015625,
-30.79267120361328,
20.386814... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-1.9776320457458496,
2.640691041946411,
-1.3020780086517334,
1.3708410263061523,
-0.6688730120658875,
3.274610996246338,
1.0751399993896484,
1.5527559518814087,
-2.033323049545288,
2.5046780109405518,
-0.9267560243606567,
-0.7854480147361755,
2.3127660751342773,
-0.20531100034713745,
0.3... | [
-5038813
] | [
5.926406383514404,
-1.8334749937057495,
6.283778190612793,
-1.0768464803695679,
-0.3069900870323181,
4.036544322967529,
-4.086246967315674,
0.5635590553283691,
10.18735408782959,
-19.38990020751953,
24.995594024658203,
37.793216705322266,
12.637541770935059,
-40.58294677734375,
-68.69979... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
4.229046821594238,
0.2704319953918457,
-0.32941898703575134,
-1.9533859491348267,
-0.828603982925415,
1.8563220500946045,
2.040494918823242,
2.8485219478607178,
-0.19577600061893463,
-1.1409950256347656,
2.57007098197937,
-0.3848550021648407,
-0.8586570024490356,
1.848013997077942,
0.761... | [
-5038812
] | [
-8.714866638183594,
-3.475419759750366,
5.915769577026367,
23.46049690246582,
2.4750053882598877,
-8.843881607055664,
-1.083778738975525,
-22.95347023010254,
9.354186058044434,
-1.797012209892273,
-32.17003631591797,
57.04555130004883,
-14.55445671081543,
45.81199264526367,
-71.280609130... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
2.8370370864868164,
1.2008789777755737,
-2.4776089191436768,
-0.451665997505188,
-1.6426060199737549,
2.4681520462036133,
0.8507959842681885,
3.195369005203247,
-0.5051670074462891,
-1.3581169843673706,
2.378467082977295,
1.7045129537582397,
-0.40491899847984314,
1.4262100458145142,
1.96... | [
-5038812
] | [
-12.762792587280273,
-2.0771541595458984,
10.631139755249023,
3.586609363555908,
2.4289493560791016,
1.9969427585601807,
5.5057373046875,
-29.141094207763672,
3.7174530029296875,
48.06696319580078,
-57.1787223815918,
-25.51791000366211,
-34.5652961730957,
26.39078712463379,
-5.6236104965... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-2.6727840900421143,
-1.7738349437713623,
1.1320029497146606,
1.5831040143966675,
2.788701057434082,
-0.883808970451355,
0.04492099955677986,
-1.2530970573425293,
3.0201549530029297,
3.1806159019470215,
1.170032024383545,
1.3062679767608643,
1.9259519577026367,
0.9008949995040894,
1.7695... | [
-5038811.5
] | [
7.341512680053711,
5.44435453414917,
-10.370037078857422,
7.307199001312256,
7.326254844665527,
-2.8904008865356445,
-4.974401950836182,
15.635321617126465,
-22.4974308013916,
-32.64955520629883,
-12.361095428466797,
12.897237777709961,
46.19217300415039,
19.465024948120117,
-4.861011505... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
-2.0483109951019287,
3.4894049167633057,
-3.4128849506378174,
-2.0700929164886475,
1.3131129741668701,
-3.271181106567383,
-1.8039400577545166,
0.7511469721794128,
2.731934070587158,
-2.319133996963501,
-1.6839280128479004,
1.3791520595550537,
-1.3160580396652222,
-4.517770767211914,
-0.... | [
-2326576.5
] | [
10.18695068359375,
-17.37915802001953,
4.965240001678467,
17.388874053955078,
34.65391540527344,
7.6819891929626465,
12.657598495483398,
-20.082735061645508,
-23.463388442993164,
29.053937911987305,
5.396592140197754,
7.558413982391357,
-64.24695587158203,
2.9152402877807617,
50.72345733... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
-2.2593441009521484,
1.6719529628753662,
-3.854763984680176,
-1.232193946838379,
0.7364150285720825,
-5.43549108505249,
0.816635012626648,
-2.6165668964385986,
-0.9794049859046936,
-0.754364013671875,
-2.6564440727233887,
1.3846180438995361,
-2.7148430347442627,
-0.9569740295410156,
3.91... | [
-2326540
] | [
-58.168907165527344,
28.98111343383789,
33.87956237792969,
9.667777061462402,
-11.957725524902344,
-24.430152893066406,
-4.556000232696533,
-7.374083995819092,
2.59957218170166,
-3.4243831634521484,
-63.73862838745117,
-10.500892639160156,
-21.20174789428711,
-11.558293342590332,
48.7945... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
2.468946933746338,
3.775815963745117,
-0.5813609957695007,
-0.7404549717903137,
-0.7807139754295349,
2.8446381092071533,
2.009110927581787,
0.8756430149078369,
-2.2607979774475098,
-0.9139860272407532,
-1.704321026802063,
-0.34833499789237976,
0.31881898641586304,
-1.1107150316238403,
-0... | [
-5038787.5
] | [
16.852317810058594,
17.261388778686523,
-5.152327060699463,
1.1846494674682617,
-17.094736099243164,
-12.929662704467773,
-13.20546817779541,
3.672935962677002,
41.44171905517578,
54.056640625,
-6.371060848236084,
0.06093934178352356,
-107.92695617675781,
-5.509559154510498,
82.432792663... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:2])[O-:1])[H:27] | [
-1.2350809574127197,
-1.493265986442566,
-4.845386028289795,
-3.250840902328491,
-0.6696169972419739,
-4.034051895141602,
-2.813913106918335,
0.41515499353408813,
0.7152500152587891,
-1.2619260549545288,
2.7674319744110107,
0.7987980246543884,
2.08699107170105,
4.4635210037231445,
0.6387... | [
-2326535.25
] | [
-83.18555450439453,
30.95504379272461,
66.35384368896484,
82.76223754882812,
-34.444854736328125,
-16.708955764770508,
12.028895378112793,
8.974309921264648,
1.672579288482666,
6.932410717010498,
-22.52608299255371,
-3.870743989944458,
-13.716912269592285,
-1.0806719064712524,
9.53770446... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:2])[O-:1])[H:27] | [
0.726518988609314,
4.421045780181885,
-0.7930160164833069,
1.4869649410247803,
4.852001190185547,
1.262807011604309,
-0.9332929849624634,
-0.45730099081993103,
-4.443062782287598,
-2.790226936340332,
-0.26899901032447815,
-2.383310079574585,
-3.725714921951294,
-0.4404839873313904,
1.196... | [
-2326580
] | [
18.885143280029297,
1.652287483215332,
52.192100524902344,
-14.65699577331543,
-22.902179718017578,
-43.486934661865234,
5.754482269287109,
2.161447048187256,
20.56363868713379,
22.348316192626953,
-5.294482231140137,
2.673646926879883,
-45.589134216308594,
5.619363784790039,
-25.2434482... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
1.1992429494857788,
0.6906859874725342,
-5.285346984863281,
2.1070549488067627,
1.756034016609192,
-3.576374053955078,
-3.3778910636901855,
0.13213500380516052,
-0.048916999250650406,
-1.84689199924469,
1.6477890014648438,
1.589643955230713,
1.1601799726486206,
3.426893949508667,
2.93238... | [
-2326515.5
] | [
10.908234596252441,
9.588518142700195,
8.884632110595703,
-56.05672836303711,
-65.64013671875,
-25.230884552001953,
36.04821014404297,
-7.218525409698486,
8.392956733703613,
-25.222393035888672,
101.9933853149414,
58.895729064941406,
-54.14616394042969,
4.136746406555176,
-2.886447191238... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-0.4110319912433624,
-0.9776610136032104,
-3.0475010871887207,
1.5848530530929565,
2.8775548934936523,
1.940999984741211,
0.08551499992609024,
-2.3953750133514404,
-0.10004899650812149,
0.8352019786834717,
-0.06703399866819382,
3.3847270011901855,
1.0638129711151123,
-0.43538698554039,
2... | [
-5038810.5
] | [
2.855984687805176,
19.688676834106445,
16.095876693725586,
-8.634561538696289,
-12.439995765686035,
-3.2106471061706543,
-1.8560364246368408,
11.695076942443848,
2.7222704887390137,
9.634237289428711,
-21.213871002197266,
-60.16620635986328,
-14.71689510345459,
13.686609268188477,
73.985... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
-4.0376057624816895,
-0.7827900052070618,
-0.9708889722824097,
-3.7091569900512695,
-2.6423909664154053,
-2.0104238986968994,
-1.4733059406280518,
2.922542095184326,
3.207137107849121,
-0.8561379909515381,
3.513319969177246,
0.5596389770507812,
0.4679090082645416,
2.765172004699707,
-2.8... | [
-2326577.5
] | [
2.5214896202087402,
5.098635673522949,
7.523324012756348,
16.024574279785156,
20.713226318359375,
27.122175216674805,
16.09316062927246,
-20.299264907836914,
-25.27461051940918,
-0.9434415698051453,
1.0005850791931152,
-4.367588996887207,
-19.008333206176758,
56.9886360168457,
3.70650887... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-1.3410470485687256,
-2.729074001312256,
1.6210919618606567,
2.9537880420684814,
1.9552479982376099,
-0.1335729956626892,
-1.773041009902954,
0.4019930064678192,
2.5308918952941895,
-0.17761799693107605,
3.0092949867248535,
-0.3959459960460663,
0.11326000094413757,
2.4110119342803955,
0.... | [
-5038789.5
] | [
16.772567749023438,
-0.4957146942615509,
-3.938405752182007,
24.31757926940918,
17.41700553894043,
-13.91797924041748,
10.017646789550781,
9.178659439086914,
-19.7530460357666,
-7.468595027923584,
17.396869659423828,
7.223592281341553,
-31.663469314575195,
9.03929328918457,
18.0207862854... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-0.9596199989318848,
4.060965061187744,
1.4171390533447266,
2.872081995010376,
-1.232319951057434,
0.424219012260437,
-2.4285531044006348,
1.3033939599990845,
1.068892002105713,
-0.016475999727845192,
-2.173748016357422,
-0.30202001333236694,
-0.513916015625,
-1.0772839784622192,
0.42921... | [
-5038787
] | [
27.453760147094727,
-7.062689781188965,
-11.540975570678711,
-3.534092903137207,
21.55448341369629,
2.7978439331054688,
25.852279663085938,
-16.251989364624023,
-0.6999913454055786,
2.0116043090820312,
48.89869689941406,
18.158933639526367,
65.81846618652344,
-104.31547546386719,
-64.172... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
-1.8300780057907104,
1.4021899700164795,
-4.6457037925720215,
-3.079777956008911,
-0.03933899849653244,
-3.5089550018310547,
-3.007711887359619,
-2.9767439365386963,
1.406538963317871,
-2.751579999923706,
-0.3292819857597351,
2.338587999343872,
-1.0563679933547974,
2.9082000255584717,
2.... | [
-2326574.25
] | [
-12.567439079284668,
-32.65374755859375,
31.48244285583496,
50.609962463378906,
30.603490829467773,
-12.008369445800781,
23.571836471557617,
24.334569931030273,
-3.4942684173583984,
6.35770845413208,
-28.479833602905273,
-23.208900451660156,
-73.44844055175781,
17.519872665405273,
34.662... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
2.684648036956787,
3.1664559841156006,
1.577314019203186,
2.5335190296173096,
2.746737003326416,
3.7263529300689697,
-0.711467981338501,
2.405273914337158,
-3.7194440364837646,
1.0731450319290161,
0.22868900001049042,
-3.592539072036743,
2.746229887008667,
-2.6451289653778076,
-1.9159289... | [
-2326573.75
] | [
-21.17062759399414,
-10.431286811828613,
27.515195846557617,
-22.90305519104004,
1.5331907272338867,
-47.49076461791992,
7.4868245124816895,
-23.130596160888672,
20.29007911682129,
-3.7102253437042236,
20.146249771118164,
-9.674086570739746,
24.64566993713379,
35.605072021484375,
-69.186... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
3.7966771125793457,
1.3074140548706055,
2.1037609577178955,
-0.9432479739189148,
-0.7589769959449768,
-1.9912960529327393,
0.8204699754714966,
1.0151289701461792,
3.283853054046631,
-1.7891689538955688,
1.4455280303955078,
1.6312769651412964,
-1.31244695186615,
0.3816309869289398,
0.9692... | [
-5038811
] | [
4.2050089836120605,
-2.821183204650879,
-9.521343231201172,
9.050881385803223,
7.140146255493164,
17.394744873046875,
-3.704883098602295,
-3.1739697456359863,
-1.6307553052902222,
-3.1812899112701416,
-15.676530838012695,
-8.916060447692871,
-44.51166534423828,
14.43480396270752,
16.8669... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:2])[O-:1])[H:27] | [
3.604382038116455,
3.1038401126861572,
1.4643330574035645,
2.050417900085449,
3.50785493850708,
-0.0398470014333725,
-4.180281162261963,
1.7170239686965942,
-1.279263973236084,
-1.739725947380066,
1.3541879653930664,
-2.929166078567505,
1.3908660411834717,
-0.6488289833068848,
-3.5512599... | [
-2326532
] | [
-51.53657531738281,
-12.76336669921875,
-24.680850982666016,
12.261547088623047,
-20.87038803100586,
30.972789764404297,
48.502811431884766,
-6.817631244659424,
-8.563627243041992,
-26.277284622192383,
4.196826934814453,
12.612273216247559,
-25.719865798950195,
2.9583733081817627,
14.296... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
2.776293992996216,
3.6815249919891357,
-0.03818599879741669,
-0.6244710087776184,
-1.401960015296936,
2.378459930419922,
1.2174220085144043,
1.8605819940567017,
-2.1761090755462646,
-1.5958410501480103,
-1.0324939489364624,
-0.7064939737319946,
-0.2792379856109619,
-0.634909987449646,
-0... | [
-5038811
] | [
8.423760414123535,
4.7971510887146,
8.998411178588867,
13.24801254272461,
11.292437553405762,
-2.4700450897216797,
-7.752608776092529,
-17.134532928466797,
24.97355079650879,
55.50774383544922,
14.957694053649902,
19.8220272064209,
-55.63927459716797,
-17.28815269470215,
-21.950405120849... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
3.1781840324401855,
2.1972150802612305,
-1.9542820453643799,
-2.289330005645752,
0.1598149985074997,
1.2359739542007446,
3.3185179233551025,
-0.46766000986099243,
0.15704600512981415,
0.1953819990158081,
-1.0079619884490967,
2.8788530826568604,
0.7363489866256714,
-1.029466986656189,
1.6... | [
-5038812.5
] | [
-7.361372947692871,
-3.7130439281463623,
4.730352878570557,
14.45344352722168,
9.236556053161621,
-6.896345138549805,
1.9638429880142212,
6.811360836029053,
-5.187527179718018,
28.984432220458984,
-18.765188217163086,
-21.162616729736328,
-15.18632984161377,
-0.18317021429538727,
52.8578... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
2.306472063064575,
3.604722023010254,
-0.8895859718322754,
0.3689740002155304,
-1.2175519466400146,
3.0163118839263916,
1.024580955505371,
0.7493320107460022,
-2.261323928833008,
-1.1148159503936768,
-1.4576610326766968,
-0.5342170000076294,
0.16849499940872192,
-1.1814199686050415,
-0.2... | [
-5038800
] | [
-10.304267883300781,
-3.796346664428711,
11.654020309448242,
-2.8598954677581787,
-0.13952013850212097,
-3.7854015827178955,
3.144007682800293,
18.77586555480957,
21.957124710083008,
19.438480377197266,
-39.5450553894043,
-32.13192367553711,
-61.96017837524414,
15.665521621704102,
-3.128... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
2.1336419582366943,
3.440882921218872,
-1.6048599481582642,
0.08247300237417221,
-0.6829599738121033,
3.202847957611084,
0.8851850032806396,
0.3981949985027313,
-2.476135015487671,
-1.2065869569778442,
-1.6425280570983887,
0.30256399512290955,
0.028450999408960342,
-1.2060240507125854,
-... | [
-5038813.5
] | [
-7.371771335601807,
-7.012974262237549,
6.636562347412109,
4.350144386291504,
14.51562213897705,
-16.354354858398438,
-0.23590248823165894,
3.451052188873291,
19.931074142456055,
24.6905460357666,
-17.674972534179688,
-8.710426330566406,
-42.49333572387695,
-26.53649139404297,
8.88344287... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-2.611682891845703,
-1.8224769830703735,
0.7767500281333923,
3.4297239780426025,
0.9037619829177856,
-0.06615100055932999,
-1.9087380170822144,
1.0940710306167603,
2.164992094039917,
1.2306640148162842,
3.2510809898376465,
0.6015269756317139,
0.8453329801559448,
2.221909999847412,
1.3856... | [
-5038813
] | [
10.251470565795898,
-0.7760653495788574,
-1.1301597356796265,
-22.681915283203125,
-12.912603378295898,
-0.025822438299655914,
9.494918823242188,
-1.5739936828613281,
-8.843141555786133,
-12.688894271850586,
-35.6741943359375,
3.1904242038726807,
2.673433542251587,
26.81183433532715,
-34... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
-2.9244580268859863,
1.0515799522399902,
-3.6805388927459717,
-2.3508989810943604,
3.181770086288452,
-3.86366605758667,
0.5469819903373718,
-4.462046146392822,
-1.0930819511413574,
-0.9026970267295837,
-3.5454928874969482,
1.1408350467681885,
-2.180915117263794,
-1.09347403049469,
3.547... | [
-2326540.25
] | [
50.33479690551758,
39.2473258972168,
2.394925594329834,
18.03065299987793,
-70.38892364501953,
7.555274963378906,
-17.82831573486328,
47.84678649902344,
16.092161178588867,
24.97764015197754,
4.982024192810059,
-46.3914680480957,
11.594412803649902,
-19.12299156188965,
22.56308937072754,... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:2])[O-:1])[H:27] | [
1.8330680131912231,
-0.28609499335289,
3.7519290447235107,
0.31227201223373413,
0.1125900000333786,
5.1972270011901855,
-0.9886459708213806,
-4.046142101287842,
-0.6873630285263062,
1.5626100301742554,
-3.0162229537963867,
-0.9246699810028076,
3.8478310108184814,
-0.3171449899673462,
-1.... | [
-2326529.5
] | [
-58.169918060302734,
5.089180946350098,
-18.509254455566406,
-16.914892196655273,
0.6266542673110962,
2.4603354930877686,
11.157941818237305,
33.50720977783203,
1.8168628215789795,
-2.3658432960510254,
-63.0418701171875,
-6.828582286834717,
106.47486877441406,
-138.82498168945312,
-33.49... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
4.025662899017334,
0.5673410296440125,
-0.9322779774665833,
-1.7638479471206665,
-1.3579390048980713,
1.1494389772415161,
2.259648084640503,
2.6857430934906006,
1.0002139806747437,
-0.8143180012702942,
2.8061959743499756,
1.5919369459152222,
-0.801934003829956,
1.407222032546997,
1.70968... | [
-5038794.5
] | [
-3.1209943294525146,
12.372831344604492,
5.088515758514404,
-53.08304214477539,
-29.66327476501465,
13.649993896484375,
3.6843650341033936,
2.4624462127685547,
6.637527942657471,
2.7519302368164062,
-62.820106506347656,
-25.82412338256836,
14.53339672088623,
104.29574584960938,
-8.648825... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:2])[O-:1])[H:27] | [
0.6485639810562134,
-2.8953919410705566,
3.4179201126098633,
-0.5485309958457947,
-1.6863579750061035,
4.770464897155762,
2.8328139781951904,
-2.9549899101257324,
-1.3704379796981812,
0.04775900021195412,
-3.000977039337158,
-2.0768959522247314,
-3.2349209785461426,
-1.3301910161972046,
... | [
-2326575.75
] | [
-12.364952087402344,
32.13447952270508,
6.135190010070801,
9.247640609741211,
1.1569427251815796,
-11.028692245483398,
-20.919710159301758,
11.050982475280762,
-2.4147987365722656,
32.497005462646484,
40.88629150390625,
26.34720802307129,
-30.572221755981445,
-60.855384826660156,
-17.127... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
3.345489025115967,
-0.5807690024375916,
3.111668109893799,
-1.2962629795074463,
2.7958641052246094,
-0.13585500419139862,
2.448781967163086,
-1.6736559867858887,
0.018823999911546707,
-0.8270859718322754,
-0.20081600546836853,
-1.9529459476470947,
0.4535529911518097,
0.14386099576950073,
... | [
-5038793.5
] | [
-15.34048843383789,
3.9599900245666504,
-6.6731414794921875,
3.318166732788086,
-18.564002990722656,
-1.8254445791244507,
-1.5795420408248901,
9.335672378540039,
2.0564141273498535,
74.62645721435547,
1.262096643447876,
58.092201232910156,
-175.31385803222656,
-24.64487075805664,
-18.419... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:2])[O-:1])[H:27] | [
5.188283920288086,
-2.1125199794769287,
-0.2803100049495697,
4.227175235748291,
-0.852724015712738,
-1.807644009590149,
1.622717022895813,
3.6876540184020996,
-0.8410450220108032,
-0.1618330031633377,
2.3314731121063232,
-2.589900016784668,
-2.9766581058502197,
0.02070000022649765,
-3.14... | [
-2326536.5
] | [
-16.852806091308594,
21.468412399291992,
-20.258512496948242,
1.2464152574539185,
-14.948784828186035,
39.69381332397461,
-8.326866149902344,
-18.72938346862793,
-4.466824054718018,
62.238529205322266,
39.41886520385742,
-6.09364128112793,
-45.15701675415039,
-14.009140014648438,
-68.219... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-0.4268530011177063,
-0.9514210224151611,
3.7786519527435303,
2.7596499919891357,
0.868054986000061,
-1.5936410427093506,
-1.2567720413208008,
1.8383840322494507,
2.199769973754883,
-1.307399034500122,
1.9481079578399658,
-0.9500730037689209,
-0.008270000107586384,
1.886883020401001,
-0.... | [
-5038802.5
] | [
-4.819576263427734,
-10.624696731567383,
12.336055755615234,
11.412922859191895,
2.9634249210357666,
-14.49539852142334,
-2.5443344116210938,
-4.386044979095459,
0.6269150972366333,
-30.672616958618164,
-25.791996002197266,
35.075313568115234,
-20.9498291015625,
22.2857723236084,
-54.967... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
2.9090380668640137,
2.481053113937378,
-1.7764739990234375,
-1.2416019439697266,
0.5975139737129211,
3.0037291049957275,
1.0051950216293335,
-0.10031600296497345,
-2.1967270374298096,
-0.24876700341701508,
-2.309891939163208,
0.4212130010128021,
-0.6548839807510376,
-0.985256016254425,
0... | [
-5038783.5
] | [
-1.9240028858184814,
2.1183435916900635,
19.00400733947754,
-1.471529245376587,
-9.14736270904541,
5.076811790466309,
-1.9149894714355469,
-5.531461238861084,
5.439195156097412,
-39.37546920776367,
36.284446716308594,
1.737268090248108,
102.8838882446289,
-85.58186340332031,
25.626182556... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-0.4170820116996765,
-3.1107449531555176,
-0.4560590088367462,
0.6927220225334167,
3.370716094970703,
-0.2484460026025772,
0.36280500888824463,
-1.703376054763794,
2.4769389629364014,
2.2804720401763916,
1.844751000404358,
2.333319902420044,
0.9926159977912903,
1.3001209497451782,
2.2058... | [
-5038796
] | [
-6.553930759429932,
25.884119033813477,
11.3418550491333,
-2.501100540161133,
2.157998561859131,
1.1925469636917114,
11.093273162841797,
11.566716194152832,
1.695320963859558,
-88.6136703491211,
-14.92663288116455,
-35.89949417114258,
91.93316650390625,
24.69634246826172,
57.244121551513... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
2.504770040512085,
3.577341079711914,
-0.9682769775390625,
0.47661998867988586,
-1.2409930229187012,
3.297760009765625,
0.2209859937429428,
1.4045920372009277,
-2.2198081016540527,
-1.71315598487854,
-0.988277018070221,
-0.8698170185089111,
-0.7734529972076416,
-0.8363519906997681,
0.146... | [
-5038790
] | [
-7.373994827270508,
-18.8691349029541,
-0.8749213218688965,
0.503826916217804,
19.041929244995117,
-35.47098922729492,
-0.5412620902061462,
-13.1864595413208,
14.509113311767578,
27.21953582763672,
30.60465431213379,
39.37505340576172,
-18.68115234375,
-2.091458559036255,
-36.59019470214... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-2.998302936553955,
2.0279150009155273,
1.1978379487991333,
2.1397290229797363,
-1.8240339756011963,
-0.6034250259399414,
0.15845400094985962,
3.2095530033111572,
1.1745870113372803,
2.970004081726074,
1.7215800285339355,
1.3484359979629517,
2.3475959300994873,
1.013206958770752,
0.33545... | [
-5038810
] | [
23.633243560791016,
-18.65484619140625,
-8.002604484558105,
-3.396280288696289,
-5.918586730957031,
-1.0777678489685059,
-2.0078299045562744,
0.9998605847358704,
-0.7641940712928772,
1.31333589553833,
-40.678794860839844,
-51.751312255859375,
49.46675109863281,
56.960662841796875,
52.968... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-1.1746419668197632,
-0.3746750056743622,
-2.965156078338623,
1.1019020080566406,
2.6991069316864014,
2.5746378898620605,
0.30603501200675964,
-2.2217791080474854,
-0.8178390264511108,
1.9009610414505005,
-0.45205700397491455,
2.996011972427368,
1.4200350046157837,
-0.6923949718475342,
1... | [
-5038789
] | [
21.86941146850586,
27.869827270507812,
18.221715927124023,
-15.544087409973145,
-20.788118362426758,
-35.278167724609375,
10.602713584899902,
25.17272186279297,
10.158119201660156,
-23.39822769165039,
-49.147193908691406,
-7.165455341339111,
15.701875686645508,
35.335140228271484,
-35.63... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-0.9861479997634888,
3.84709095954895,
-0.581508994102478,
0.8588050007820129,
-1.446964979171753,
2.776916980743408,
1.3673709630966187,
2.1477370262145996,
-1.7597390413284302,
1.758463978767395,
-1.5942349433898926,
-0.8126299977302551,
1.9972009658813477,
-0.4539639949798584,
-0.0969... | [
-5038802.5
] | [
-9.704681396484375,
2.333127737045288,
12.613677978515625,
5.433505535125732,
-0.7902631759643555,
-19.4294376373291,
21.13896369934082,
-9.746488571166992,
-18.889795303344727,
10.06812858581543,
48.79776382446289,
30.555347442626953,
-22.34220314025879,
-59.69636154174805,
-52.70563888... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
1.9361530542373657,
-1.3118380308151245,
3.629379987716675,
-1.4456249475479126,
2.244647979736328,
-0.708299994468689,
3.2930030822753906,
-0.25164100527763367,
0.8934829831123352,
1.3107919692993164,
0.9892190098762512,
-2.0780189037323,
1.6195820569992065,
1.4416530132293701,
-0.76413... | [
-5038786.5
] | [
-25.38048553466797,
-1.2480031251907349,
-10.549857139587402,
-1.2076069116592407,
-7.252440929412842,
9.361411094665527,
-3.3743059635162354,
-6.108757019042969,
-0.9632886648178101,
41.90745544433594,
35.80524826049805,
70.98812866210938,
-85.13709259033203,
-41.22283935546875,
-102.08... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
2.3044369220733643,
1.6546809673309326,
-2.6194560527801514,
-0.29871100187301636,
-1.774075984954834,
2.3891680240631104,
1.1216200590133667,
3.251044988632202,
-0.2186020016670227,
-0.9857109785079956,
2.247159004211426,
2.271250009536743,
-0.05585600063204765,
1.250506043434143,
2.217... | [
-5038791
] | [
6.987314224243164,
-12.202852249145508,
-30.096132278442383,
1.5232878923416138,
7.057682037353516,
-1.26163649559021,
-0.9436870813369751,
27.08171272277832,
12.599335670471191,
28.55805778503418,
-42.61855697631836,
47.33460235595703,
2.6505115032196045,
51.69409942626953,
-24.89904403... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
3.467766046524048,
0.03440200164914131,
3.156851053237915,
-1.459947943687439,
2.2758049964904785,
-0.7196570038795471,
2.328939914703369,
-1.9212960004806519,
0.7968310117721558,
-1.0902099609375,
-0.8309969902038574,
-1.4387010335922241,
0.1795790046453476,
-0.5891649723052979,
-0.9225... | [
-5038806.5
] | [
-19.777427673339844,
14.586665153503418,
-7.7754011154174805,
8.38208293914795,
-2.443577527999878,
8.585959434509277,
-17.966806411743164,
19.35523223876953,
0.23339448869228363,
53.94144821166992,
32.90087127685547,
55.28300857543945,
-79.94015502929688,
-20.11914825439453,
-43.9370574... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-3.048532009124756,
-1.0072580575942993,
0.9059510231018066,
2.3362839221954346,
2.168458938598633,
-1.186282992362976,
-0.5068960189819336,
-1.500656008720398,
2.560702085494995,
3.302922010421753,
0.2610880136489868,
1.4992530345916748,
2.00227689743042,
0.41884198784828186,
1.77778398... | [
-5038794
] | [
-5.377431392669678,
14.809443473815918,
-18.09711456298828,
-15.060543060302734,
-10.96993350982666,
18.248981475830078,
29.165231704711914,
10.715883255004883,
-0.3956717252731323,
-15.620409965515137,
-6.75233793258667,
-62.88835525512695,
41.09762954711914,
-21.366975784301758,
14.075... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
0.754302978515625,
4.010966777801514,
2.289716958999634,
2.2306230068206787,
-1.7470769882202148,
-0.5866529941558838,
-1.686277985572815,
2.4519340991973877,
0.24639500677585602,
-1.7588640451431274,
-0.993503987789154,
-0.13762399554252625,
-0.5715680122375488,
-0.555840015411377,
-0.6... | [
-5038801.5
] | [
-8.762372016906738,
-18.663965225219727,
-19.163503646850586,
-1.1715686321258545,
16.978260040283203,
8.012240409851074,
27.91362762451172,
-19.383712768554688,
5.284703731536865,
59.85633850097656,
-0.44589006900787354,
-35.35702896118164,
-58.2689323425293,
-11.259428024291992,
1.6042... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
-5.531503200531006,
1.0481630563735962,
-0.9173150062561035,
-4.566792011260986,
1.0480619668960571,
1.0729529857635498,
-1.6743810176849365,
-1.9386550188064575,
-1.2640759944915771,
-0.10908400267362595,
-2.8329479694366455,
0.7553709745407104,
2.3351070880889893,
-2.5046780109405518,
... | [
-2326551.75
] | [
7.827422142028809,
-7.4572062492370605,
26.088701248168945,
-3.3471505641937256,
-6.173710346221924,
-54.69095230102539,
0.010126912035048008,
7.660445213317871,
-4.702660083770752,
-6.7042717933654785,
33.28865432739258,
-3.8464345932006836,
-22.687847137451172,
-56.72612380981445,
-40.... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
0.15158000588417053,
-2.070796012878418,
-3.648314952850342,
-0.6644030213356018,
-4.047661781311035,
-3.501228094100952,
-3.0025100708007812,
0.725721001625061,
-0.373308002948761,
-1.0935629606246948,
2.619878053665161,
-1.2313569784164429,
2.3739171028137207,
3.871764898300171,
-1.578... | [
-2326575.75
] | [
7.140105724334717,
14.27307415008545,
-6.5342817306518555,
-1.893203616142273,
5.567099094390869,
6.210843086242676,
30.054973602294922,
11.57215690612793,
4.302570343017578,
-15.361101150512695,
16.29174041748047,
-9.789217948913574,
-52.275611877441406,
40.44697952270508,
-41.061325073... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-0.3092780113220215,
-2.1367080211639404,
-1.9971239566802979,
2.918226957321167,
2.1888699531555176,
1.645630955696106,
-2.270627975463867,
-0.32089900970458984,
0.331822007894516,
-1.0987739562988281,
2.3781960010528564,
1.7149269580841064,
-0.1558859944343567,
1.4096590280532837,
1.98... | [
-5038791.5
] | [
-22.924375534057617,
-9.122366905212402,
-3.874427080154419,
-21.23130226135254,
-9.781559944152832,
-0.658320426940918,
31.45684242248535,
-4.820285320281982,
2.003316640853882,
29.226566314697266,
-47.700706481933594,
-15.262432098388672,
-75.20380401611328,
106.96755981445312,
33.3752... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:2])[O-:1])[H:27] | [
4.08112096786499,
-3.0759799480438232,
-0.6626219749450684,
4.2285661697387695,
-0.919929027557373,
-1.0745500326156616,
0.5479649901390076,
4.505555152893066,
0.2221429944038391,
-0.4544470012187958,
3.1773838996887207,
-2.0392019748687744,
-1.6441789865493774,
0.050294000655412674,
-3.... | [
-2326575.25
] | [
-22.133337020874023,
46.09185791015625,
1.5805002450942993,
-20.416645050048828,
-32.739803314208984,
8.0780611038208,
-7.981837272644043,
-30.313180923461914,
-8.948397636413574,
-8.178569793701172,
-26.79004669189453,
-2.7601537704467773,
12.703025817871094,
70.21630096435547,
-26.7893... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-2.6906681060791016,
1.8397389650344849,
1.9466710090637207,
2.150036096572876,
-1.6923609972000122,
-0.617874026298523,
-0.026497000828385353,
3.3122339248657227,
1.0679190158843994,
3.1412339210510254,
1.4519649744033813,
0.8709080219268799,
2.176827907562256,
1.3244019746780396,
-0.13... | [
-5038793.5
] | [
-25.99566078186035,
0.9011433720588684,
5.197910308837891,
-10.25108814239502,
3.2537317276000977,
-3.9289166927337646,
13.240787506103516,
14.630858421325684,
1.7753733396530151,
-158.4308624267578,
-32.22712707519531,
-50.67341613769531,
60.42244338989258,
35.81974411010742,
54.0650825... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
3.579946994781494,
2.2908060550689697,
-1.5549620389938354,
-2.2481911182403564,
0.8566669821739197,
1.3117339611053467,
3.4937920570373535,
-0.7226250171661377,
0.06256700307130814,
-0.36217200756073,
-1.4526079893112183,
2.4266231060028076,
0.48228999972343445,
-1.2015700340270996,
1.3... | [
-5038789.5
] | [
-31.368324279785156,
-17.279266357421875,
11.447815895080566,
9.231043815612793,
-15.053323745727539,
2.382534980773926,
-47.89923095703125,
20.769983291625977,
6.861676216125488,
39.433929443359375,
-45.43199920654297,
-19.590030670166016,
-27.579349517822266,
10.696316719055176,
26.234... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
0.19758400321006775,
-2.0084691047668457,
-3.850590944290161,
-0.47753098607063293,
-4.131269931793213,
-3.565237045288086,
-2.781114101409912,
1.4342639446258545,
-1.3031790256500244,
-0.3463729918003082,
2.8420839309692383,
-1.7577600479125977,
3.199321985244751,
3.3922789096832275,
-0... | [
-2326533.5
] | [
-38.53837966918945,
-57.29195022583008,
42.54072189331055,
6.009118556976318,
75.84362030029297,
19.36815071105957,
22.61923599243164,
7.456115245819092,
-1.8413714170455933,
-17.388561248779297,
-21.237329483032227,
21.75909996032715,
-14.541111946105957,
48.20294189453125,
-81.22403717... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
2.792710065841675,
2.784353017807007,
-1.5466530323028564,
-1.4714959859848022,
0.4598259925842285,
2.936944007873535,
1.6087759733200073,
-0.3405979871749878,
-1.909566044807434,
0.29296401143074036,
-2.351327896118164,
0.16832000017166138,
-0.4162369966506958,
-1.1713470220565796,
0.40... | [
-5038810.5
] | [
-5.107926368713379,
-1.7122687101364136,
6.921307563781738,
6.570746898651123,
-2.4434220790863037,
-4.283233165740967,
-3.962590456008911,
16.854543685913086,
12.268561363220215,
-48.24408721923828,
78.24787139892578,
11.204020500183105,
54.15205764770508,
-56.41660690307617,
-6.0641012... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
4.030449867248535,
2.2060530185699463,
0.6149500012397766,
-0.8098130226135254,
-2.411940097808838,
0.7777469754219055,
0.8451489806175232,
3.346673011779785,
0.8329280018806458,
-2.19952392578125,
1.7663789987564087,
0.17941999435424805,
-1.268960952758789,
0.9921050071716309,
0.9796159... | [
-5038779.5
] | [
-32.687744140625,
-22.72821617126465,
-2.784467935562134,
12.621673583984375,
31.167736053466797,
-2.084770679473877,
-3.8082382678985596,
-8.983010292053223,
-5.160343170166016,
129.39002990722656,
-70.79618072509766,
63.373600006103516,
-86.00042724609375,
62.63723373413086,
-78.800346... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
1.440142035484314,
-1.9417840242385864,
3.5967540740966797,
-1.092805027961731,
2.705713987350464,
-0.4896180033683777,
2.9724009037017822,
-1.2043429613113403,
0.6191340088844299,
1.068953037261963,
1.0748670101165771,
-2.2684829235076904,
1.59694504737854,
0.8961790204048157,
-1.015151... | [
-5038810.5
] | [
-20.847293853759766,
22.517578125,
-19.309085845947266,
5.404475212097168,
-5.730738639831543,
9.196722984313965,
-16.957338333129883,
-2.9974827766418457,
12.542764663696289,
-4.084691047668457,
-4.296590328216553,
48.27914047241211,
-39.65431594848633,
3.549252510070801,
-49.4157180786... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
-2.6533150672912598,
2.2627530097961426,
2.843609094619751,
-3.4151771068573,
0.46321600675582886,
3.7543580532073975,
0.16183100640773773,
4.195602893829346,
-0.21019500494003296,
-1.0813809633255005,
2.5461249351501465,
-2.14035701751709,
-2.0115420818328857,
-0.7903310060501099,
-3.31... | [
-2326579.5
] | [
10.685831069946289,
3.451215982437134,
-8.725900650024414,
36.12900924682617,
14.017513275146484,
-23.442806243896484,
5.24476432800293,
-20.523542404174805,
-14.090550422668457,
10.643232345581055,
29.54551887512207,
19.623722076416016,
-27.287548065185547,
58.68812942504883,
-18.598659... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
1.2229009866714478,
2.89921498298645,
-2.489546060562134,
-0.9081699848175049,
-0.08743499964475632,
3.0702669620513916,
2.5277040004730225,
-0.10498099774122238,
-1.717221975326538,
0.38987699151039124,
-2.1143500804901123,
1.1859480142593384,
1.3754639625549316,
-1.2101939916610718,
0.... | [
-5038784
] | [
-6.182661056518555,
-0.5902815461158752,
12.372186660766602,
29.641328811645508,
35.834716796875,
-35.67961502075195,
-7.893109321594238,
22.456987380981445,
14.733963012695312,
35.272335052490234,
38.13705825805664,
-21.860267639160156,
-69.29377746582031,
-44.6092643737793,
29.09600830... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:2])[O-:1])[H:27] | [
-2.7339060306549072,
4.591308116912842,
-2.2200310230255127,
-3.230545997619629,
2.3793931007385254,
-2.260175943374634,
-1.842499017715454,
0.10438700020313263,
2.730916976928711,
-1.957800030708313,
-2.412069082260132,
1.3924100399017334,
-0.6404010057449341,
-4.593894004821777,
-1.017... | [
-2326539.5
] | [
0.03859017416834831,
-103.03236389160156,
18.00469207763672,
13.596867561340332,
29.057035446166992,
7.712810039520264,
-0.3850206732749939,
1.9825350046157837,
1.8657197952270508,
13.52486801147461,
92.83226776123047,
73.81000518798828,
-14.263134002685547,
-58.8542366027832,
1.13577342... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-0.45048201084136963,
-3.2525579929351807,
0.1288290023803711,
0.44248199462890625,
3.17657208442688,
-0.5502269864082336,
0.421875,
-1.4105099439620972,
2.816956043243408,
1.9507750272750854,
2.3242809772491455,
2.1608409881591797,
0.9220470190048218,
1.4490180015563965,
2.1272089481353... | [
-5038813
] | [
0.5196576118469238,
14.760624885559082,
-3.426267385482788,
1.2194758653640747,
9.22843074798584,
-8.698332786560059,
-0.7632715106010437,
1.3953531980514526,
-15.553557395935059,
-14.784523963928223,
-13.855867385864258,
-12.763989448547363,
31.087472915649414,
43.735836029052734,
-6.53... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
3.357769012451172,
2.8697009086608887,
1.522979974746704,
-0.4011029899120331,
-2.3192529678344727,
0.016736000776290894,
0.14645999670028687,
3.368752956390381,
0.891972005367279,
-1.9310669898986816,
1.3354209661483765,
-0.6128169894218445,
-1.3337880373001099,
0.5065969824790955,
0.30... | [
-5038812
] | [
7.655187606811523,
-2.311350107192993,
1.6916922330856323,
11.714296340942383,
2.438246011734009,
4.860038757324219,
8.098182678222656,
-19.30681610107422,
1.5979424715042114,
4.140040397644043,
-28.9379825592041,
30.296791076660156,
-48.489540100097656,
39.902889251708984,
-43.349662780... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:2])[O-:1])[H:27] | [
1.6202269792556763,
-1.7408260107040405,
-4.156187057495117,
3.772547960281372,
-1.9529989957809448,
-3.6599740982055664,
-0.4663679897785187,
4.48504114151001,
-0.4223160147666931,
-2.4944849014282227,
2.6189260482788086,
-0.9107840061187744,
-3.9389090538024902,
-0.808326005935669,
-0.... | [
-2326535.25
] | [
51.674564361572266,
21.093358993530273,
37.879825592041016,
-63.088138580322266,
30.077960968017578,
19.866527557373047,
1.5051093101501465,
-18.993728637695312,
-0.99435955286026,
-18.696027755737305,
29.991477966308594,
-5.324119567871094,
-9.86363410949707,
79.49757385253906,
-61.9655... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-1.4459010362625122,
-1.4792159795761108,
3.0889339447021484,
3.0338149070739746,
0.6905419826507568,
-1.3413070440292358,
-1.350417971611023,
1.7843539714813232,
2.244713068008423,
-0.5711860060691833,
2.732182025909424,
-0.7754290103912354,
0.6058509945869446,
2.263700008392334,
-0.214... | [
-5038810.5
] | [
17.40763282775879,
5.338405132293701,
-9.660898208618164,
-1.210665225982666,
-0.4592340886592865,
1.7077163457870483,
2.8990893363952637,
-6.326297283172607,
-3.039323329925537,
55.397705078125,
-25.18168067932129,
27.30042266845703,
-61.2701301574707,
64.9534912109375,
-44.951404571533... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
-2.391741991043091,
-2.2764289379119873,
-3.860093116760254,
-0.46142300963401794,
-2.826693058013916,
-4.73977518081665,
-4.033448219299316,
-0.0955749973654747,
0.10617999732494354,
-2.5040431022644043,
2.267551898956299,
-0.326896995306015,
0.38343098759651184,
4.34386682510376,
0.411... | [
-2326526
] | [
-28.45183563232422,
-1.0742008686065674,
-9.179536819458008,
-42.134361267089844,
0.21040497720241547,
12.866728782653809,
20.947181701660156,
11.240702629089355,
-5.692266941070557,
-81.63987731933594,
-25.783329010009766,
-10.055156707763672,
-111.18193054199219,
76.88362884521484,
-70... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
4.301843166351318,
0.9843469858169556,
0.021803999319672585,
-1.9100580215454102,
-0.9837520122528076,
1.7871710062026978,
1.9224989414215088,
2.971569061279297,
-0.0697920024394989,
-1.3259600400924683,
1.9092600345611572,
-1.0698970556259155,
-1.040431022644043,
1.5944600105285645,
0.2... | [
-5038788.5
] | [
-27.453018188476562,
-29.141002655029297,
21.084672927856445,
16.578094482421875,
-4.964082717895508,
-1.1701836585998535,
-31.416391372680664,
4.5837297439575195,
2.072796106338501,
72.35868835449219,
-56.667930603027344,
96.95135498046875,
-38.512210845947266,
19.578035354614258,
-112.... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
4.192870140075684,
0.12620000541210175,
-0.27512499690055847,
-2.161562919616699,
-1.007341980934143,
1.2106389999389648,
2.391637086868286,
2.66389799118042,
0.5566340088844299,
-0.7647039890289307,
3.101797103881836,
0.5649700164794922,
-0.7036269903182983,
1.8419229984283447,
1.143569... | [
-5038810
] | [
-2.6205732822418213,
-11.357842445373535,
-0.0586756095290184,
18.174400329589844,
7.171223163604736,
-2.7881665229797363,
-8.337713241577148,
-9.154696464538574,
2.282633066177368,
2.7027149200439453,
-70.07203674316406,
16.794261932373047,
-6.159946441650391,
57.19826889038086,
-20.572... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
2.0486459732055664,
-4.891138076782227,
1.6243449449539185,
1.0295230150222778,
-3.501667022705078,
2.9231200218200684,
-3.071894884109497,
-0.6330010294914246,
2.64524507522583,
-1.343991994857788,
1.54961097240448,
2.8851749897003174,
1.4151560068130493,
3.73944091796875,
1.75338399410... | [
-2326574
] | [
-4.544558525085449,
11.296420097351074,
-5.1492462158203125,
4.771689414978027,
0.23527638614177704,
-31.90036392211914,
22.284236907958984,
14.796147346496582,
-21.6252498626709,
25.276315689086914,
-11.446563720703125,
-10.542179107666016,
-13.82720947265625,
-2.400707721710205,
63.348... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
4.191748142242432,
-0.5857830047607422,
-0.11425100266933441,
-2.183253049850464,
-0.4756830036640167,
1.4537349939346313,
2.6545629501342773,
2.3708629608154297,
-0.2859309911727905,
-0.717756986618042,
3.148387908935547,
-0.15316399931907654,
-0.6918039917945862,
1.975479006767273,
0.6... | [
-5038797.5
] | [
-17.247283935546875,
5.439586639404297,
2.2033207416534424,
2.0248630046844482,
-8.529064178466797,
4.046438694000244,
-24.947612762451172,
-22.390533447265625,
9.137941360473633,
2.0291366577148438,
-62.25153350830078,
63.76427459716797,
-4.586174488067627,
126.732177734375,
-89.3720779... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
2.194071054458618,
3.246263027191162,
-1.8955320119857788,
-1.1805570125579834,
0.08410099893808365,
2.81797194480896,
3.084791898727417,
0.0077309999614953995,
-1.0753779411315918,
0.1603430062532425,
-2.2639670372009277,
1.0015000104904175,
1.1088149547576904,
-1.2647759914398193,
0.91... | [
-5038812.5
] | [
-10.971524238586426,
-14.513971328735352,
16.661359786987305,
3.6458067893981934,
2.139573335647583,
-4.772892951965332,
-18.484447479248047,
12.757951736450195,
4.785781383514404,
18.697921752929688,
81.8255615234375,
-16.618825912475586,
-23.28360939025879,
-63.0273551940918,
11.942897... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
4.135846138000488,
-0.6356139779090881,
-0.04715399816632271,
-2.2806971073150635,
-0.35712599754333496,
1.4653340578079224,
2.586930990219116,
2.4539129734039307,
0.2782300114631653,
-0.4885439872741699,
3.063767910003662,
-0.063059002161026,
-0.4883739948272705,
2.1426401138305664,
0.9... | [
-5038813.5
] | [
-12.892748832702637,
6.098248481750488,
-0.837206244468689,
4.64680814743042,
1.4042587280273438,
-1.5017616748809814,
3.8312370777130127,
-14.934654235839844,
1.7519972324371338,
13.267226219177246,
-44.77867126464844,
16.512039184570312,
-12.954947471618652,
36.5919075012207,
-33.41552... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
-0.7123200297355652,
4.264090061187744,
-0.21116599440574646,
0.042187001556158066,
-2.3388619422912598,
0.10150299966335297,
1.5709019899368286,
3.0923919677734375,
1.90510094165802,
2.547585964202881,
-1.0889290571212769,
1.8180229663848877,
1.624945044517517,
-0.06865199655294418,
1.9... | [
-5038810.5
] | [
3.8147459030151367,
-30.442401885986328,
-0.9939575791358948,
4.715753078460693,
16.04230308532715,
1.1747775077819824,
-6.81003999710083,
-21.12689781188965,
-7.638156890869141,
-47.56682586669922,
47.947837829589844,
2.6643917560577393,
61.82488250732422,
-58.13177490234375,
6.62036895... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
3.912158966064453,
1.7121490240097046,
2.050091028213501,
-0.8396450281143188,
-0.549485981464386,
-2.0497701168060303,
1.0178660154342651,
0.47262901067733765,
3.4603641033172607,
-1.961122989654541,
0.9296370148658752,
1.6899540424346924,
-1.2692949771881104,
-0.13067300617694855,
1.15... | [
-5038794.5
] | [
-36.840415954589844,
-16.205902099609375,
-26.542339324951172,
-13.51856517791748,
-5.642421245574951,
14.1520357131958,
-1.7492164373397827,
1.7760552167892456,
-28.498960494995117,
26.79738998413086,
-61.33478546142578,
-30.629398345947266,
-42.67203903198242,
56.46474075317383,
24.601... |
[H:16][c:7]1[c:6]([c:8]([c:10]([c:11]([c:9]1[Br:2])[C:5](=[C:4]([H:12])[H:13])[H:14])[Br:3])[Br:1])[H:15] | [
2.3835771083831787,
3.7944529056549072,
-0.1938299983739853,
0.05915699899196625,
-1.767240047454834,
2.5864150524139404,
0.5226749777793884,
1.759871006011963,
-2.0618410110473633,
-1.3552930355072021,
-0.624580979347229,
-1.2305710315704346,
-0.3427850008010864,
-0.907597005367279,
-0.... | [
-5038811
] | [
-6.301796913146973,
-13.113136291503906,
13.969868659973145,
0.877860963344574,
11.215431213378906,
-7.370179176330566,
7.210443019866943,
-4.230870723724365,
22.279436111450195,
6.432512283325195,
-25.620773315429688,
13.280937194824219,
-48.51169967651367,
27.969911575317383,
-34.18436... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
-2.7605459690093994,
0.49062401056289673,
-3.5561931133270264,
-1.6627850532531738,
0.3432979881763458,
-5.401463985443115,
0.8424090147018433,
-2.9043068885803223,
-0.6002830266952515,
-1.1632670164108276,
-2.522608995437622,
1.3858189582824707,
-3.06911301612854,
-0.27113598585128784,
... | [
-2326575
] | [
3.5023152828216553,
-0.019716646522283554,
4.366837978363037,
10.456839561462402,
1.1955127716064453,
24.774085998535156,
-18.975400924682617,
17.83087730407715,
22.53345489501953,
2.724423885345459,
-0.9302837252616882,
10.095844268798828,
-7.990441799163818,
-60.69335174560547,
8.07915... |
[H:38][c:20]1[c:18]([c:23]([c:19]([c:22]([c:24]1[C:29]([F:3])([F:4])[F:5])[Cl:6])[H:37])[N:26]([H:40])[c:17]2[c:21]([c:16]([n:7][c:15]([n:8]2)[N:25]([H:39])[C:14]3=[C:11]([C:12](=[C:13]([C:31]([C:32]3([H:49])[H:50])([H:47])[H:48])[H:34])[O:9][C:28]([H:42])([H:43])[C:10](=[O:1])[N:27]([H:41])[C:30]([H:44])([H:45])[H:46]... | [
-2.2231459617614746,
-2.2000300884246826,
7.670544147491455,
-0.4186039865016937,
3.1630520820617676,
-2.186984062194824,
2.0429530143737793,
6.323883056640625,
-6.19412899017334,
2.390484094619751,
5.178511142730713,
-7.997085094451904,
3.9439690113067627,
5.249215126037598,
-6.47215414... | [
-1290697.375
] | [
-10.542988777160645,
-6.274477958679199,
-17.919191360473633,
1.8859617710113525,
-22.656490325927734,
2.7989041805267334,
15.124610900878906,
-7.658359527587891,
-0.1529080718755722,
7.670604228973389,
-2.676239252090454,
14.27885913848877,
-12.886996269226074,
-0.002711972687393427,
2.... |
[H:38][c:20]1[c:18]([c:23]([c:19]([c:22]([c:24]1[C:29]([F:3])([F:4])[F:5])[Cl:6])[H:37])[N:26]([H:40])[c:17]2[c:21]([c:16]([n:7][c:15]([n:8]2)[N:25]([H:39])[C:14]3=[C:11]([C:12](=[C:13]([C:31]([C:32]3([H:49])[H:50])([H:47])[H:48])[H:34])[O:9][C:28]([H:42])([H:43])[C:10](=[O:1])[N:27]([H:41])[C:30]([H:44])([H:45])[H:46]... | [
-1.6121129989624023,
0.051210999488830566,
-4.061526775360107,
-0.6961339712142944,
-1.519279956817627,
3.1598429679870605,
0.5542140007019043,
-7.16270112991333,
2.3171908855438232,
2.7512168884277344,
-7.9662370681762695,
2.0078980922698975,
1.936282992362976,
-7.528010845184326,
4.076... | [
-1290620.875
] | [
8.800165176391602,
-37.36623001098633,
4.143001556396484,
33.84980773925781,
-11.254080772399902,
-11.084565162658691,
31.244760513305664,
-45.99152755737305,
10.869306564331055,
-60.53717803955078,
39.32749557495117,
47.659446716308594,
-5.353628635406494,
8.255617141723633,
-50.7776947... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:1])[O-:2])[H:27] | [
2.0427680015563965,
-3.007335901260376,
2.3140480518341064,
1.2000349760055542,
-2.516875982284546,
4.289309024810791,
3.6456000804901123,
-0.695796012878418,
-2.7428228855133057,
1.076846957206726,
-1.9516479969024658,
-2.7896459102630615,
-2.3798739910125732,
-2.401031970977783,
-1.689... | [
-2326509.25
] | [
-21.63998794555664,
21.598094940185547,
13.212977409362793,
3.438270330429077,
19.896038055419922,
-82.20703125,
-38.75992965698242,
5.876935005187988,
5.208106994628906,
53.34019470214844,
2.6259543895721436,
-16.74564552307129,
43.3165397644043,
-33.822723388671875,
-74.51500701904297,... |
[H:38][c:20]1[c:18]([c:23]([c:19]([c:22]([c:24]1[C:29]([F:3])([F:4])[F:5])[Cl:6])[H:37])[N:26]([H:40])[c:17]2[c:21]([c:16]([n:7][c:15]([n:8]2)[N:25]([H:39])[C:14]3=[C:11]([C:12](=[C:13]([C:31]([C:32]3([H:49])[H:50])([H:47])[H:48])[H:34])[O:9][C:28]([H:42])([H:43])[C:10](=[O:1])[N:27]([H:41])[C:30]([H:44])([H:45])[H:46]... | [
-2.254992961883545,
0.8829709887504578,
4.397727012634277,
2.7240118980407715,
-1.7484309673309326,
-4.6504340171813965,
-6.005704879760742,
0.3517509996891022,
-3.833775043487549,
-5.453793048858643,
1.7210930585861206,
-5.445662975311279,
-5.910493850708008,
-0.38110700249671936,
-5.85... | [
-1290696.625
] | [
-3.1870932579040527,
-10.191582679748535,
-4.44276762008667,
-8.522764205932617,
-9.585918426513672,
-11.337193489074707,
-11.04854679107666,
6.057166576385498,
2.1395366191864014,
0.6261230111122131,
-20.94370460510254,
6.248316287994385,
-0.1378469467163086,
4.640548229217529,
-0.23035... |
[H:38][c:20]1[c:18]([c:23]([c:19]([c:22]([c:24]1[C:29]([F:3])([F:4])[F:5])[Cl:6])[H:37])[N:26]([H:40])[c:17]2[c:21]([c:16]([n:7][c:15]([n:8]2)[N:25]([H:39])[C:14]3=[C:11]([C:12](=[C:13]([C:31]([C:32]3([H:49])[H:50])([H:47])[H:48])[H:34])[O:9][C:28]([H:42])([H:43])[C:10](=[O:1])[N:27]([H:41])[C:30]([H:44])([H:45])[H:46]... | [
-4.698235034942627,
0.40077200531959534,
3.564953088760376,
3.534950017929077,
-0.061528999358415604,
-4.935226917266846,
1.1362709999084473,
-7.06279182434082,
0.47732698917388916,
0.027741000056266785,
-7.2804341316223145,
-1.4846910238265991,
2.125699996948242,
-8.006876945495605,
-1.... | [
-1290694.875
] | [
18.91851234436035,
11.542932510375977,
-16.27322006225586,
1.7985560894012451,
-12.444561004638672,
3.4665675163269043,
-9.351244926452637,
-15.463807106018066,
-28.837413787841797,
19.558368682861328,
-12.75439739227295,
23.3748722076416,
-27.21799087524414,
13.417054176330566,
5.392196... |
[H:38][c:20]1[c:18]([c:23]([c:19]([c:22]([c:24]1[C:29]([F:3])([F:4])[F:5])[Cl:6])[H:37])[N:26]([H:40])[c:17]2[c:21]([c:16]([n:7][c:15]([n:8]2)[N:25]([H:39])[C:14]3=[C:11]([C:12](=[C:13]([C:31]([C:32]3([H:49])[H:50])([H:47])[H:48])[H:34])[O:9][C:28]([H:42])([H:43])[C:10](=[O:1])[N:27]([H:41])[C:30]([H:44])([H:45])[H:46]... | [
-3.0188469886779785,
0.6143640279769897,
5.147268772125244,
3.473961114883423,
-0.06927099823951721,
-5.1548991203308105,
0.38617900013923645,
-6.026679992675781,
0.688618004322052,
-0.15062600374221802,
-7.139654159545898,
-1.0044200420379639,
1.7165950536727905,
-7.458218097686768,
0.0... | [
-1290630.625
] | [
14.116227149963379,
-6.464579105377197,
-6.927556037902832,
-13.278599739074707,
-0.057769645005464554,
33.068973541259766,
-63.21194076538086,
39.750099182128906,
116.46593475341797,
10.549333572387695,
3.6820263862609863,
-13.614924430847168,
15.326058387756348,
-13.310400009155273,
-1... |
[H:38][c:20]1[c:18]([c:23]([c:19]([c:22]([c:24]1[C:29]([F:3])([F:4])[F:5])[Cl:6])[H:37])[N:26]([H:40])[c:17]2[c:21]([c:16]([n:7][c:15]([n:8]2)[N:25]([H:39])[C:14]3=[C:11]([C:12](=[C:13]([C:31]([C:32]3([H:49])[H:50])([H:47])[H:48])[H:34])[O:9][C:28]([H:42])([H:43])[C:10](=[O:1])[N:27]([H:41])[C:30]([H:44])([H:45])[H:46]... | [
-0.13153499364852905,
5.469275951385498,
-1.7340799570083618,
0.7862300276756287,
-6.23691987991333,
1.0990400314331055,
1.1269789934158325,
2.4646530151367188,
4.03679084777832,
1.2973099946975708,
2.4559059143066406,
1.9079099893569946,
3.2239909172058105,
2.6097939014434814,
3.1681990... | [
-1290623.5
] | [
-0.27713823318481445,
-9.228856086730957,
-36.13426971435547,
9.156503677368164,
-17.91482162475586,
30.82486343383789,
34.59868240356445,
-7.207552909851074,
-26.579679489135742,
3.6093428134918213,
44.32381820678711,
-41.4031867980957,
-71.04021453857422,
-21.209205627441406,
-21.31980... |
[H:38][c:20]1[c:18]([c:23]([c:19]([c:22]([c:24]1[C:29]([F:3])([F:4])[F:5])[Cl:6])[H:37])[N:26]([H:40])[c:17]2[c:21]([c:16]([n:7][c:15]([n:8]2)[N:25]([H:39])[C:14]3=[C:11]([C:12](=[C:13]([C:31]([C:32]3([H:49])[H:50])([H:47])[H:48])[H:34])[O:9][C:28]([H:42])([H:43])[C:10](=[O:1])[N:27]([H:41])[C:30]([H:44])([H:45])[H:46]... | [
-0.8973889946937561,
0.46733999252319336,
4.613872051239014,
2.7259459495544434,
-3.777230978012085,
-4.137392997741699,
4.492228984832764,
2.5663340091705322,
2.0934360027313232,
2.8932809829711914,
1.5596179962158203,
3.206609010696411,
2.459636926651001,
3.1079230308532715,
1.75618004... | [
-1290701.125
] | [
8.117453575134277,
-13.558578491210938,
9.59773063659668,
14.274602890014648,
1.2343400716781616,
-1.5531587600708008,
1.7434533834457397,
-8.762385368347168,
3.242626428604126,
7.969575881958008,
4.3967790603637695,
-8.338725090026855,
-5.492172718048096,
0.012224629521369934,
0.9015275... |
[H:38][c:20]1[c:18]([c:23]([c:19]([c:22]([c:24]1[C:29]([F:3])([F:4])[F:5])[Cl:6])[H:37])[N:26]([H:40])[c:17]2[c:21]([c:16]([n:7][c:15]([n:8]2)[N:25]([H:39])[C:14]3=[C:11]([C:12](=[C:13]([C:31]([C:32]3([H:49])[H:50])([H:47])[H:48])[H:34])[O:9][C:28]([H:42])([H:43])[C:10](=[O:1])[N:27]([H:41])[C:30]([H:44])([H:45])[H:46]... | [
4.500486850738525,
-4.183256149291992,
-1.854902982711792,
-1.1784110069274902,
4.758523941040039,
4.094979763031006,
-1.3086199760437012,
2.262310028076172,
-4.6418538093566895,
-1.017778992652893,
4.46839714050293,
-4.716838836669922,
-3.0108959674835205,
3.6173861026763916,
-4.7328481... | [
-1290695.875
] | [
-2.406262159347534,
-3.745121717453003,
-11.46417236328125,
1.4882124662399292,
-2.0733463764190674,
-15.659712791442871,
-6.844489097595215,
27.7197208404541,
6.100420951843262,
-12.365069389343262,
-24.061017990112305,
8.550148963928223,
4.2463765144348145,
-1.308253526687622,
9.448958... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:2])[O-:1])[H:27] | [
-2.924560070037842,
-2.534111976623535,
2.7676730155944824,
-2.942255973815918,
-4.34542989730835,
1.5609840154647827,
-1.7976490259170532,
2.7533679008483887,
2.9584479331970215,
0.9221850037574768,
1.9905400276184082,
2.9071900844573975,
3.935828924179077,
0.5852810144424438,
1.1330540... | [
-2326574
] | [
0.607069194316864,
-15.309822082519531,
-18.172462463378906,
4.629762172698975,
27.989015579223633,
-3.055912971496582,
23.24982452392578,
-15.684903144836426,
-19.33096694946289,
-7.05277156829834,
-2.4700260162353516,
-10.955798149108887,
6.475305080413818,
20.552745819091797,
17.29639... |
[H:38][c:20]1[c:18]([c:23]([c:19]([c:22]([c:24]1[C:29]([F:3])([F:4])[F:5])[Cl:6])[H:37])[N:26]([H:40])[c:17]2[c:21]([c:16]([n:7][c:15]([n:8]2)[N:25]([H:39])[C:14]3=[C:11]([C:12](=[C:13]([C:31]([C:32]3([H:49])[H:50])([H:47])[H:48])[H:34])[O:9][C:28]([H:42])([H:43])[C:10](=[O:1])[N:27]([H:41])[C:30]([H:44])([H:45])[H:46]... | [
-4.492065906524658,
-3.103703022003174,
0.5219470262527466,
2.209588050842285,
-0.896373987197876,
2.6300048828125,
7.438687801361084,
2.7892699241638184,
4.8411149978637695,
6.749878883361816,
1.2050379514694214,
6.181117057800293,
5.823588848114014,
3.135274887084961,
6.231579780578613... | [
-1290643.25
] | [
-16.951826095581055,
-15.823246002197266,
75.783203125,
-23.566898345947266,
9.444806098937988,
-55.01472473144531,
4.133772373199463,
0.7459549307823181,
2.1136891841888428,
-22.630598068237305,
11.307525634765625,
-44.85561752319336,
-9.343656539916992,
-26.205663681030273,
-44.9699974... |
[H:28][c:13]1[c:12]([c:16]([c:14]([c:18]2[c:17]1[C:22]([C:24]([C:25]([C@@:23]2([H:34])[N:20]3[c:11]4[c:15]([c:10]([n:5][c:9]([n:6]4)[N:19]([H:30])[H:31])[O:7][H:26])[N:4]=[C:8]3[Br:3])([H:37])[H:38])([H:35])[H:36])([H:32])[H:33])[H:29])[N+:21](=[O:2])[O-:1])[H:27] | [
0.25868499279022217,
3.7483890056610107,
-1.261625051498413,
1.7060190439224243,
4.6815009117126465,
-0.11504100263118744,
-0.7849550247192383,
-1.4618430137634277,
-4.403844833374023,
-2.466775894165039,
-0.13078400492668152,
-2.5196280479431152,
-3.6762900352478027,
0.6227539777755737,
... | [
-2326527.75
] | [
-20.761690139770508,
-30.87977409362793,
-5.375226974487305,
36.78691101074219,
6.125904083251953,
39.950809478759766,
-0.6065889596939087,
14.118391036987305,
39.31726837158203,
-45.33000564575195,
-27.6632137298584,
-12.341058731079102,
-70.31871795654297,
35.162559509277344,
-22.02378... |
[H:38][c:20]1[c:18]([c:23]([c:19]([c:22]([c:24]1[C:29]([F:3])([F:4])[F:5])[Cl:6])[H:37])[N:26]([H:40])[c:17]2[c:21]([c:16]([n:7][c:15]([n:8]2)[N:25]([H:39])[C:14]3=[C:11]([C:12](=[C:13]([C:31]([C:32]3([H:49])[H:50])([H:47])[H:48])[H:34])[O:9][C:28]([H:42])([H:43])[C:10](=[O:1])[N:27]([H:41])[C:30]([H:44])([H:45])[H:46]... | [
-1.8699949979782104,
-3.454463005065918,
-5.0407280921936035,
3.0562479496002197,
1.025810956954956,
-2.2421069145202637,
5.264185905456543,
5.60308313369751,
3.8577420711517334,
3.4207069873809814,
5.164389133453369,
5.064610004425049,
5.358877182006836,
3.8423240184783936,
5.3779478073... | [
-1290631.625
] | [
-22.477127075195312,
15.84310531616211,
63.12427520751953,
-6.61785364151001,
-5.35907506942749,
-3.0535247325897217,
-5.673949718475342,
-28.736215591430664,
35.6615104675293,
66.47341918945312,
-21.55185890197754,
-10.197015762329102,
-40.452110290527344,
54.32149887084961,
-48.3943862... |
[H:38][c:20]1[c:18]([c:23]([c:19]([c:22]([c:24]1[C:29]([F:3])([F:4])[F:5])[Cl:6])[H:37])[N:26]([H:40])[c:17]2[c:21]([c:16]([n:7][c:15]([n:8]2)[N:25]([H:39])[C:14]3=[C:11]([C:12](=[C:13]([C:31]([C:32]3([H:49])[H:50])([H:47])[H:48])[H:34])[O:9][C:28]([H:42])([H:43])[C:10](=[O:1])[N:27]([H:41])[C:30]([H:44])([H:45])[H:46]... | [
2.877872943878174,
4.814476013183594,
-2.8342559337615967,
-3.1377758979797363,
-3.6824710369110107,
-3.3967549800872803,
-2.991281032562256,
-1.3207340240478516,
5.4959211349487305,
-2.8756260871887207,
-3.474102020263672,
5.749436855316162,
-4.841693878173828,
-2.5439579486846924,
5.26... | [
-1290697.25
] | [
2.3732974529266357,
12.668855667114258,
12.077385902404785,
1.7446367740631104,
1.7877757549285889,
15.083026885986328,
-19.73724365234375,
-24.405864715576172,
-9.937204360961914,
-14.477142333984375,
10.286418914794922,
-11.294892311096191,
40.19375228881836,
-0.4058365821838379,
-0.56... |
[H:38][c:20]1[c:18]([c:23]([c:19]([c:22]([c:24]1[C:29]([F:3])([F:4])[F:5])[Cl:6])[H:37])[N:26]([H:40])[c:17]2[c:21]([c:16]([n:7][c:15]([n:8]2)[N:25]([H:39])[C:14]3=[C:11]([C:12](=[C:13]([C:31]([C:32]3([H:49])[H:50])([H:47])[H:48])[H:34])[O:9][C:28]([H:42])([H:43])[C:10](=[O:1])[N:27]([H:41])[C:30]([H:44])([H:45])[H:46]... | [
-1.331347942352295,
3.418102979660034,
5.070105075836182,
4.427802085876465,
-2.436279058456421,
-2.9934749603271484,
-2.811429023742676,
-6.019956111907959,
0.6972439885139465,
-2.869541883468628,
-7.421216011047363,
-0.992339015007019,
-1.5505870580673218,
-7.897836208343506,
0.7773529... | [
-1290693.875
] | [
-4.976985931396484,
5.375587463378906,
-12.739707946777344,
-3.3744447231292725,
-3.058645009994507,
2.2545552253723145,
0.04772099480032921,
-30.88433265686035,
7.467844486236572,
19.972082138061523,
0.03466273471713066,
31.930370330810547,
-28.524660110473633,
28.754512786865234,
-22.4... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.