smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-1.260064959526062,
-3.0664379596710205,
-0.9514060020446777,
-1.0202360153198242,
-1.8937020301818848,
-1.1804399490356445,
0.017541000619530678,
-1.226910948753357,
-0.6492869853973389,
0.16411300003528595,
-0.2531299889087677,
-0.8885319828987122,
0.9390630125999451,
-1.8330579996109009... | [
-900587.75
] | [
-4.441523551940918,
-7.30377197265625,
1.09577214717865,
-1.34098219871521,
9.32092571258545,
-8.41002082824707,
8.043363571166992,
4.933437824249268,
4.1491475105285645,
-4.331896781921387,
1.4797030687332153,
-2.014274835586548,
8.532940864562988,
-3.0156116485595703,
-3.65481185913085... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
3.007491111755371,
2.6488840579986572,
-1.028723955154419,
2.2048990726470947,
2.2997469902038574,
-0.18632300198078156,
2.1707780361175537,
1.0696200132369995,
0.35616299510002136,
1.433887004852295,
0.8218939900398254,
1.005707025527954,
3.1053199768066406,
0.039381999522447586,
-0.023... | [
-900584.125
] | [
4.388743877410889,
5.209138870239258,
-8.850043296813965,
-8.004338264465332,
4.523124694824219,
11.95197582244873,
-0.45113375782966614,
-11.827963829040527,
5.171899318695068,
-1.4581234455108643,
5.588560104370117,
-0.5765307545661926,
3.68095326423645,
-5.2207136154174805,
-8.9215869... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-1.0980520248413086,
-0.4848349988460541,
3.1497058868408203,
-0.7359269857406616,
-1.0546239614486694,
2.138964891433716,
-1.5139620304107666,
-1.217147946357727,
1.0560530424118042,
-1.1245429515838623,
-1.567352056503296,
0.1912270039319992,
-2.7969601154327393,
-0.5752729773521423,
0... | [
-900581
] | [
-1.8753618001937866,
5.845747947692871,
6.726919651031494,
12.369499206542969,
-8.35107135772705,
0.6661906838417053,
-5.784319877624512,
-3.063544988632202,
-10.780855178833008,
2.5553934574127197,
1.9131431579589844,
3.1589667797088623,
-1.6838563680648804,
8.566006660461426,
-5.719163... |
[H:37][C-:36]([H:38])[C:39]([H:40])([H:45])[C:41]([H:42])([H:44])[O+:43]=[C:34]([H:35])[C:31]([H:32])([H:33])[N:29]([H:30])[C:27](=[O:28])[C:26]([H:46])([H:47])[C:25]([H:48])([H:49])[S:24][C:21]([H:22])([H:23])[C:20]([H:50])([H:51])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:7])[C@@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16... | [
-3.360260009765625,
-1.551516056060791,
-0.569625973701477,
-2.2004330158233643,
-1.2680989503860474,
-1.1869080066680908,
-1.861698031425476,
0.08764799684286118,
-1.5711790323257446,
-0.9892449975013733,
0.17426399886608124,
-1.7425110340118408,
-2.8690879344940186,
0.9483320116996765,
... | [
-900106.0625
] | [
110.9534912109375,
40.09682083129883,
-64.82256317138672,
-195.88803100585938,
138.29200744628906,
91.04228210449219,
-166.7422637939453,
-210.40567016601562,
40.986915588378906,
171.8411407470703,
42.05718994140625,
-34.13395690917969,
-97.90522003173828,
-26.719022750854492,
211.397033... |
[H:48][C+:25]([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]1([C:36]([C:39]([C:41]([O:43]1)([H:42])[H:44])([H:40])[H:45])([H:37])[H:38])[H:35].[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:2... | [
-0.3226569890975952,
-0.36015599966049194,
1.4816629886627197,
0.650954008102417,
-1.21014404296875,
1.225327968597412,
1.8614490032196045,
-0.802295982837677,
0.696412980556488,
2.4774138927459717,
-1.6248869895935059,
0.5845800042152405,
2.1457889080047607,
0.27479198575019836,
0.24946... | [
-900148.125
] | [
86.32026672363281,
-47.70379638671875,
-32.10050964355469,
-99.46190643310547,
83.66160583496094,
40.657814025878906,
-124.52327728271484,
-398.38201904296875,
130.1161651611328,
0.2241213619709015,
19.79694938659668,
-2.015256643295288,
146.5053253173828,
263.62042236328125,
432.9644165... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-2.7981069087982178,
-2.040462017059326,
-0.18810200691223145,
-2.0913150310516357,
-1.2107460498809814,
0.35528799891471863,
-2.2559409141540527,
0.11802999675273895,
0.2072799950838089,
-1.5294760465621948,
0.7411100268363953,
0.5401589870452881,
-3.301913022994995,
0.6833980083465576,
... | [
-900580.3125
] | [
-3.9009017944335938,
-7.892963409423828,
-3.7580673694610596,
7.472575664520264,
5.158198356628418,
9.232393264770508,
-4.902798652648926,
8.770124435424805,
2.996218681335449,
1.7583413124084473,
-5.3318190574646,
-1.872562050819397,
-9.584877967834473,
4.663997650146484,
-1.35071182250... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
0.938385009765625,
1.0172959566116333,
-1.2131179571151733,
1.2594729661941528,
1.832170009613037,
-0.4303550124168396,
0.503728985786438,
2.067949056625366,
0.6430040001869202,
0.6284440159797668,
2.6602869033813477,
1.315140962600708,
-0.8749790191650391,
1.1041630506515503,
0.71300798... | [
-899967.4375
] | [
7.390495777130127,
-65.95942687988281,
-85.77793884277344,
-65.775634765625,
74.91754913330078,
110.88343811035156,
-142.25672912597656,
-198.99024963378906,
-103.92194366455078,
22.100175857543945,
95.02544403076172,
107.76431274414062,
103.90938568115234,
348.852294921875,
370.74911499... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-4.3043317794799805,
-0.9508649706840515,
-0.7110350131988525,
-3.1085948944091797,
-1.0583349466323853,
-0.8848389983177185,
-2.291996955871582,
-0.004776000045239925,
-1.1008520126342773,
-1.291754961013794,
-0.13683000206947327,
-1.1207380294799805,
-2.7486560344696045,
1.35054600238800... | [
-900580.625
] | [
-10.47876262664795,
-1.246185302734375,
5.232220649719238,
11.551033020019531,
-9.141016960144043,
-8.90306282043457,
6.441573143005371,
9.027914047241211,
-3.191815137863159,
-1.206507682800293,
-5.652743816375732,
-1.1569628715515137,
0.14544805884361267,
3.63138484954834,
9.1656799316... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-1.2979199886322021,
-0.25124499201774597,
-1.6035100221633911,
-1.6976640224456787,
-1.3227449655532837,
-1.184448003768921,
-0.8835980296134949,
-2.2850420475006104,
-0.7139120101928711,
-1.287287950515747,
-3.1720170974731445,
-0.45159199833869934,
0.5620430111885071,
-2.230113029479980... | [
-900583.5625
] | [
1.30523681640625,
8.160858154296875,
-5.521308422088623,
-8.90389633178711,
-13.697269439697266,
6.0044331550598145,
4.139327526092529,
-5.786591053009033,
5.092665195465088,
-3.172968864440918,
3.5716965198516846,
-0.5665105581283569,
10.218477249145508,
-2.554304838180542,
-1.185794949... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-0.6375049948692322,
-0.9583389759063721,
-1.8757959604263306,
-1.6898119449615479,
-1.3025829792022705,
-1.3679720163345337,
-2.7990100383758545,
-0.5466470122337341,
-1.3805840015411377,
-3.6091830730438232,
-0.8271480202674866,
-0.8483920097351074,
-2.837146043777466,
0.8216120004653931... | [
-900583.6875
] | [
8.053436279296875,
3.219205379486084,
-5.387815952301025,
-6.1210198402404785,
-15.339054107666016,
1.6813092231750488,
-8.326369285583496,
6.3446736335754395,
2.4826431274414062,
2.9854063987731934,
-3.61631178855896,
-0.47477784752845764,
-4.069029808044434,
9.063957214355469,
3.223596... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
3.776715040206909,
1.190896987915039,
-0.4669019877910614,
3.0439679622650146,
0.423893004655838,
-1.0653109550476074,
1.881229043006897,
0.8075649738311768,
-1.6322369575500488,
1.1884030103683472,
0.11945299804210663,
-1.9030189514160156,
1.3784250020980835,
2.143033027648926,
-1.41552... | [
-900579.9375
] | [
5.724303245544434,
3.4524147510528564,
4.930211067199707,
-1.600297451019287,
-8.50629711151123,
-10.1168794631958,
-5.493255615234375,
2.796572685241699,
-4.212108612060547,
4.2136549949646,
-3.087095260620117,
1.097530722618103,
-3.3232955932617188,
0.27991780638694763,
7.6810989379882... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-3.3632678985595703,
-1.8806630373001099,
-0.45983898639678955,
-2.47489595413208,
-1.2557369470596313,
-1.0074939727783203,
-1.1708309650421143,
-1.429466962814331,
-0.7325530052185059,
-0.46056699752807617,
-0.900173008441925,
-1.214758038520813,
-0.681984007358551,
-2.3718628883361816,
... | [
-900584.1875
] | [
-8.655322074890137,
-2.168999433517456,
4.205351829528809,
4.2826948165893555,
8.1516752243042,
-11.380499839782715,
11.515480995178223,
-2.3289263248443604,
0.7944360375404358,
-4.579964637756348,
2.5905849933624268,
-0.7586230635643005,
5.183206081390381,
-5.989777565002441,
-1.7618715... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-0.5704699754714966,
-1.9166560173034668,
-1.323186993598938,
-0.001800999976694584,
-2.383502960205078,
-0.34998801350593567,
1.3096710443496704,
-2.2166330814361572,
-0.12740199267864227,
1.7499220371246338,
-2.5946409702301025,
0.6976000070571899,
2.1611990928649902,
-1.3944499492645264... | [
-900587.25
] | [
-4.821609973907471,
0.3006933927536011,
-9.253032684326172,
3.9624316692352295,
-7.753148078918457,
11.929262161254883,
7.716767311096191,
1.4602781534194946,
2.9823126792907715,
-4.49051570892334,
-1.4671084880828857,
0.5211955904960632,
5.5734148025512695,
6.214684009552002,
3.44087433... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-3.8282220363616943,
-1.5437870025634766,
0.4328399896621704,
-2.9886300563812256,
-0.6256030201911926,
0.619642972946167,
-1.7679059505462646,
-0.6812809705734253,
1.154518961906433,
-1.2799290418624878,
0.003737000050023198,
1.3000210523605347,
-1.3281170129776,
-2.262204885482788,
1.1... | [
-900178.4375
] | [
58.343116760253906,
24.429004669189453,
-4.2870941162109375,
-101.89479064941406,
54.51694869995117,
28.9417667388916,
-175.21530151367188,
-324.65008544921875,
-61.41924285888672,
159.08575439453125,
212.15927124023438,
46.577728271484375,
-27.44287872314453,
98.41963195800781,
169.1838... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-0.04266100004315376,
-0.5617030262947083,
-1.6888580322265625,
1.0790059566497803,
-0.09766499698162079,
-1.787943959236145,
1.3489079475402832,
1.2130589485168457,
-1.639775037765503,
2.3090291023254395,
1.51829195022583,
-1.6780120134353638,
0.3767080008983612,
2.184828042984009,
-1.1... | [
-900587.4375
] | [
-9.857104301452637,
-5.925463676452637,
0.9362092614173889,
16.721609115600586,
4.174742221832275,
-5.880193710327148,
4.542231559753418,
8.676867485046387,
0.28763630986213684,
-0.5437843203544617,
-5.0690717697143555,
-1.0879374742507935,
-5.597438335418701,
1.0291314125061035,
8.95011... |
[H:46][C:26](=[C:25]([H:48])[H:49])[H:47].[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S-:24].[H:35][C@:34]1([C:36]([C:39]([C:41]([O:43]1)([H:42])[H:44])([H:40])[H:45])([H:37])[H:38])[C:31]... | [
-4.003952980041504,
-1.3458720445632935,
-0.7901890277862549,
-2.941512107849121,
-0.6116210222244263,
-0.9420049786567688,
-1.6856410503387451,
-0.9260650277137756,
-1.242743968963623,
-1.0369160175323486,
-0.37066298723220825,
-1.2801690101623535,
-1.4964779615402222,
-2.562053918838501,... | [
-900160.5
] | [
100.51782989501953,
32.02219009399414,
-26.06378936767578,
-111.43508911132812,
23.71839714050293,
36.86967849731445,
-244.34591674804688,
-267.4505310058594,
-14.088775634765625,
202.5691375732422,
176.63006591796875,
-16.685827255249023,
-196.3091583251953,
91.2668228149414,
242.048095... |
[H+:11].[H:12][C:10]1=[C:8]([O:17][C:15]([C:13]1([H:14])[H:19])([H:16])[H:18])[H:9].[H:48][C-:25]([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]1([C:36]([C:39]([C:41]([O:43]1)([H:42])[H:44])([H:40])[H:45])([H:37])[H:38])[H:35].[H:6][C:5](=[N+:3]([H:4])[C:2](=[O:1])[C:20]([H:50]... | [
-0.3084380030632019,
-0.5460370182991028,
1.1336009502410889,
-1.0713260173797607,
-1.18327796459198,
0.4513300061225891,
-1.6585450172424316,
-0.621595025062561,
-0.6864500045776367,
-2.5474801063537598,
-1.2357120513916016,
-1.085096001625061,
-1.5431280136108398,
0.419854998588562,
-1... | [
-900140.375
] | [
25.127811431884766,
3.609436511993408,
6.2787909507751465,
-75.77555847167969,
29.248092651367188,
8.207680702209473,
-141.35556030273438,
-304.7112731933594,
60.80329513549805,
68.1859359741211,
30.609575271606445,
40.029727935791016,
33.8317985534668,
277.7696228027344,
298.79309082031... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-4.256265163421631,
0.11517799645662308,
-1.4488810300827026,
-3.188649892807007,
-0.4593009948730469,
-1.3605329990386963,
-1.9960459470748901,
0.15864400565624237,
-1.469182014465332,
-1.150607943534851,
-0.3705900013446808,
-1.292456030845642,
-1.8929790258407593,
1.5944939851760864,
... | [
-900585.875
] | [
-11.011054039001465,
4.5319719314575195,
3.6682283878326416,
10.065649032592773,
-12.996150016784668,
-5.844045162200928,
7.921699523925781,
3.281113386154175,
-4.0697174072265625,
-3.5652718544006348,
-2.6654744148254395,
-0.35712185502052307,
-3.5241475105285645,
2.1357123851776123,
10... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-3.627065896987915,
-2.0374488830566406,
-1.0822889804840088,
-2.561836004257202,
-2.000545024871826,
-0.4321640133857727,
-2.6024019718170166,
-1.4038619995117188,
0.8014090061187744,
-1.8277009725570679,
-1.3733669519424438,
1.2805429697036743,
-3.870961904525757,
-0.9053490161895752,
... | [
-900098.4375
] | [
38.5994987487793,
-7.551870346069336,
-5.5901570320129395,
-217.80039978027344,
83.23426818847656,
59.9368896484375,
-151.95765686035156,
-56.73102569580078,
-111.1360855102539,
101.7403793334961,
17.241275787353516,
85.92750549316406,
1.850754737854004,
110.67518615722656,
179.837509155... |
[H+:11].[H:12][C-:10]1[C@@:8]([O:17][C:15]([C:13]1([H:14])[H:19])([H:16])[H:18])([H:9])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-0.019649000838398933,
-0.39236098527908325,
1.0029410123825073,
-0.5813109874725342,
-1.203518033027649,
0.2781270146369934,
-1.348734974861145,
-0.7421259880065918,
-0.7826430201530457,
-2.059628963470459,
-1.5409400463104248,
-1.2223349809646606,
-1.750087022781372,
0.36234599351882935,... | [
-900133.625
] | [
12.658945083618164,
-6.613386631011963,
-7.636370658874512,
-62.60479736328125,
63.45185852050781,
17.3259334564209,
-42.1688346862793,
-286.5460205078125,
-3.305152416229248,
63.38258361816406,
38.32151794433594,
38.527435302734375,
-60.01628494262695,
214.56166076660156,
300.25390625,
... |
[H:46][C:26](=[C:27]([N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]1([C:36]([C:39]([C:41]([O:43]1)([H:42])[H:44])([H:40])[H:45])([H:37])[H:38])[H:35])[O-:28])[H:47].[H:48][C:25](=[S+:24][C:21]([H:22])([H:23])[C:20]([H:50])([H:51])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:7])[C@@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H... | [
-1.2416499853134155,
-0.6299610137939453,
-1.2640589475631714,
-1.5671360492706299,
-1.501492977142334,
-0.6067649722099304,
-0.8181660175323486,
-1.948665976524353,
0.35468199849128723,
-1.2962360382080078,
-2.8484299182891846,
0.8761360049247742,
0.43278399109840393,
-1.8678380250930786,... | [
-900113.5
] | [
53.742984771728516,
132.56639099121094,
-135.80264282226562,
-164.24990844726562,
-79.54569244384766,
70.89525604248047,
-248.94334411621094,
-206.39161682128906,
59.84839630126953,
30.627628326416016,
65.04312133789062,
-40.789695739746094,
145.3821563720703,
154.86746215820312,
197.922... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
3.0700149536132812,
2.085953950881958,
-0.8863440155982971,
2.163604974746704,
2.0585920810699463,
-0.2973630130290985,
2.056035041809082,
1.4686379432678223,
0.8329089879989624,
1.0500489473342896,
1.2746069431304932,
1.2889080047607422,
2.9509289264678955,
0.2840369939804077,
1.1252720... | [
-900075.8125
] | [
303.4059753417969,
17.601778030395508,
-238.5360870361328,
-339.9424133300781,
71.7309341430664,
148.66864013671875,
-89.0361099243164,
-126.24437713623047,
139.91038513183594,
59.54990768432617,
23.68177604675293,
-34.9251594543457,
-206.3103790283203,
109.83366394042969,
199.1687316894... |
[H+:7].[H:6][C-:5]([C@@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[H:9])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H... | [
-0.6766279935836792,
-0.02561499923467636,
1.5239800214767456,
-1.0376050472259521,
1.0917929410934448,
1.4565949440002441,
-0.28802698850631714,
2.291093111038208,
1.2126150131225586,
-0.8167750239372253,
3.078939914703369,
1.2923539876937866,
0.988893985748291,
1.9889099597930908,
0.77... | [
-900138.9375
] | [
37.46637725830078,
-49.38107681274414,
-10.983771324157715,
-101.8006591796875,
135.56814575195312,
46.630680084228516,
-95.55513763427734,
-189.35568237304688,
5.999693393707275,
-20.1595401763916,
62.849403381347656,
-3.2262892723083496,
27.862533569335938,
281.9317626953125,
112.37419... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
0.8989989757537842,
0.04401100054383278,
-1.986246943473816,
0.9734740257263184,
0.6001790165901184,
-0.9072759747505188,
1.9181280136108398,
0.29868999123573303,
0.00824000034481287,
2.0131640434265137,
0.8636389970779419,
0.8382880091667175,
3.0329749584198,
-0.5663729906082153,
-0.286... | [
-900584.0625
] | [
-0.3534564971923828,
-1.3789794445037842,
-9.996334075927734,
-4.7581353187561035,
6.430885314941406,
12.463116645812988,
8.440074920654297,
-1.1419479846954346,
6.541797637939453,
-4.227187633514404,
0.6465356945991516,
-1.3378551006317139,
8.300614356994629,
5.453357219696045,
-3.10493... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
1.3216450214385986,
0.028994999825954437,
1.7968839406967163,
1.6169530153274536,
-1.0982459783554077,
1.4353870153427124,
0.7107570171356201,
-2.0052950382232666,
1.0353859663009644,
1.0094679594039917,
-2.90049409866333,
0.6769729852676392,
-0.7023720145225525,
-1.7466490268707275,
0.8... | [
-900586.5625
] | [
0.5776075124740601,
10.478816986083984,
3.275306463241577,
6.205399036407471,
-15.442595481872559,
-0.51883465051651,
-3.6334683895111084,
-7.263113498687744,
-4.428555488586426,
4.330296993255615,
2.961233377456665,
1.6835349798202515,
-2.7147724628448486,
1.006168007850647,
-7.73901891... |
[H+:14].[H:19][C-:13]1[C:10]([C@@:8]([O:17][C:15]1([H:16])[H:18])([H:9])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S+:24]=[C:25]([H:48])[H:49])([H:11])[H:12].[H:46][C:26](=[C:27]([N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]1([C:36]([C:39]([C:41]([O:43]1)([H:42])[H:44])([H:4... | [
-4.244131088256836,
-1.4023679494857788,
-0.4059230089187622,
-3.3351171016693115,
-0.511476993560791,
-0.37234699726104736,
-2.058065891265869,
-0.48485898971557617,
-0.833171010017395,
-1.5905630588531494,
0.22925899922847748,
-0.8041589856147766,
-1.6771459579467773,
-1.8908079862594604... | [
-900062.625
] | [
81.26310729980469,
31.863882064819336,
-21.220048904418945,
-89.34473419189453,
25.63962173461914,
55.95844650268555,
-207.22708129882812,
-312.6700134277344,
-31.36835479736328,
150.83285522460938,
224.77978515625,
2.8123061656951904,
-106.1685791015625,
69.62458801269531,
168.766586303... |
[H+:7].[H+:19].[H:14][C-:13]1[C:10]([C@@:8]([O:17][C:15]1([H:16])[H:18])([H:9])[C-:5]([H:6])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:42])[H:44])([H:... | [
-1.5108410120010376,
-1.4273829460144043,
2.06500506401062,
-2.2653660774230957,
-1.4815939664840698,
1.1133439540863037,
-2.943337917327881,
-0.29785698652267456,
0.6783419847488403,
-3.677241086959839,
-0.4742720127105713,
-0.1075889989733696,
-2.737060070037842,
0.7779800295829773,
0.... | [
-900159.0625
] | [
11.33079719543457,
-4.648845195770264,
-14.73875904083252,
-62.58003616333008,
49.67458724975586,
30.67920684814453,
-118.02153778076172,
-544.8789672851562,
-191.62831115722656,
39.59642028808594,
2.433990240097046,
37.48031997680664,
104.84716796875,
539.7195434570312,
247.860778808593... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-0.5187180042266846,
-0.5238490104675293,
1.4457190036773682,
0.6866539716720581,
-0.6370609998703003,
1.5683629512786865,
1.551969051361084,
0.34736698865890503,
1.2745579481124878,
2.525444984436035,
0.28315499424934387,
1.534706950187683,
1.1528029441833496,
1.6408050060272217,
0.7722... | [
-900583.9375
] | [
-10.759713172912598,
1.6949758529663086,
-0.2542969584465027,
11.57738971710205,
-9.233415603637695,
6.576635837554932,
7.579186916351318,
7.372375011444092,
-2.6957316398620605,
-1.9581842422485352,
-3.5713088512420654,
1.0010215044021606,
0.5357539653778076,
7.385900497436523,
-0.08599... |
[H:46][C:26](=[C:27]([N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]1([C:36]([C:39]([C:41]([O:43]1)([H:42])[H:44])([H:40])[H:45])([H:37])[H:38])[H:35])[O-:28])[H:47].[H:48][C:25](=[S+:24][C:21]([H:22])([H:23])[C:20]([H:50])([H:51])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:7])[C@@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H... | [
-2.8671059608459473,
-0.9165769815444946,
-2.0945990085601807,
-3.0188000202178955,
-0.9820160269737244,
-0.9988170266151428,
-2.301490068435669,
-1.6500660181045532,
-0.1624619960784912,
-2.598119020462036,
-1.7446049451828003,
0.8256499767303467,
-1.3212300539016724,
-2.724518060684204,
... | [
-900191.4375
] | [
39.89165115356445,
14.883352279663086,
-269.35638427734375,
-140.6837615966797,
54.87730407714844,
218.5464324951172,
30.294233322143555,
-84.09813690185547,
73.19645690917969,
8.459013938903809,
4.043481349945068,
-28.05363655090332,
28.262605667114258,
69.26435852050781,
375.9508056640... |
[H:46][C:26](=[C:27]([N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]1([C:36]([C:39]([C:41]([O:43]1)([H:42])[H:44])([H:40])[H:45])([H:37])[H:38])[H:35])[O-:28])[H:47].[H:48][C:25](=[S+:24][C:21]([H:22])([H:23])[C:20]([H:50])([H:51])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:7])[C@@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H... | [
-1.885077953338623,
-1.087664008140564,
-2.1443240642547607,
-1.0383609533309937,
-0.684473991394043,
-1.364014983177185,
-1.0855599641799927,
-0.9900749921798706,
-0.10048700124025345,
-0.6194149851799011,
-0.6221969723701477,
0.5801770091056824,
-2.3875811100006104,
-1.9220709800720215,
... | [
-900049.5625
] | [
2.843092441558838,
-7.617242336273193,
-31.830944061279297,
-60.79804611206055,
3.734745740890503,
7.3077216148376465,
-169.40585327148438,
-186.64576721191406,
-65.30551147460938,
79.86125946044922,
63.54813766479492,
116.9817123413086,
167.68563842773438,
167.31442260742188,
239.722869... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-0.013371000066399574,
-0.43160301446914673,
2.488348960876465,
-0.6882709860801697,
0.5487440228462219,
2.2375059127807617,
-0.18305599689483643,
1.6465259790420532,
1.6471129655838013,
-0.7792909741401672,
2.4345641136169434,
1.4512779712677002,
1.1879390478134155,
1.7067970037460327,
... | [
-900582.875
] | [
4.575882911682129,
-6.865667819976807,
3.7154452800750732,
-12.114792823791504,
8.050812721252441,
3.865262031555176,
6.961050510406494,
10.567346572875977,
-2.2045230865478516,
-1.4358311891555786,
-3.036098003387451,
1.3962023258209229,
8.765043258666992,
2.516554117202759,
-0.65193241... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
0.9440619945526123,
1.0149840116500854,
1.8841630220413208,
0.6138039827346802,
1.965649962425232,
1.1953339576721191,
-0.6337559819221497,
2.119070053100586,
0.7348849773406982,
-0.8697670102119446,
2.8361690044403076,
0.06585700064897537,
-1.6516740322113037,
1.1137230396270752,
0.9499... | [
-900581.1875
] | [
0.9311386942863464,
-8.908238410949707,
7.089827060699463,
4.69265079498291,
15.692304611206055,
-4.008613586425781,
-9.947273254394531,
2.5891916751861572,
-2.180901527404785,
4.217167377471924,
0.650138258934021,
0.7601385712623596,
-5.988858699798584,
0.9175634384155273,
-3.7005431652... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
1.8501089811325073,
3.165127992630005,
-0.4657680094242096,
1.0312010049819946,
2.3185839653015137,
-0.1743980050086975,
1.1878299713134766,
1.0051980018615723,
-0.44261300563812256,
0.5125280022621155,
0.3322319984436035,
-0.0987360030412674,
2.3964149951934814,
0.4606029987335205,
-1.0... | [
-900579.875
] | [
6.378324031829834,
9.747086524963379,
-2.1564440727233887,
-10.0177583694458,
-1.6225743293762207,
6.812556266784668,
2.8452377319335938,
-9.273490905761719,
0.8696894645690918,
-1.7230252027511597,
1.8720070123672485,
1.0088846683502197,
7.14586067199707,
-6.269274711608887,
-1.08840465... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-2.51678204536438,
-2.0170938968658447,
-1.7059600353240967,
-1.6998920440673828,
-1.8111029863357544,
-0.8310319781303406,
-1.4746650457382202,
-0.5977439880371094,
-0.2871760129928589,
-0.847557008266449,
-0.529358983039856,
0.5082679986953735,
-2.245529890060425,
0.569133996963501,
-0... | [
-900580.5
] | [
-6.899329662322998,
-3.864997386932373,
-8.087057113647461,
6.440093040466309,
-7.812958717346191,
6.457877159118652,
-1.2597676515579224,
9.871260643005371,
7.856190204620361,
0.5607712268829346,
-2.8011820316314697,
-1.8763056993484497,
-5.450779438018799,
7.954988956451416,
0.02177285... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-4.145834922790527,
-0.41795000433921814,
-1.816877007484436,
-3.023888111114502,
-0.7492089867591858,
-1.490332007408142,
-1.987913966178894,
0.11074099689722061,
-1.4111169576644897,
-1.0801349878311157,
-0.18450500071048737,
-1.0661799907684326,
-2.19563889503479,
1.5370509624481201,
... | [
-900582
] | [
-11.264583587646484,
3.5277061462402344,
0.45929932594299316,
8.353713989257812,
-13.209186553955078,
-4.781985759735107,
8.082330703735352,
5.170603275299072,
-0.4304826855659485,
-1.7680543661117554,
-2.674137830734253,
-1.3608838319778442,
-5.896423816680908,
0.10148967802524567,
10.6... |
[H+:14].[H:19][C-:13]1[C:10]([C@@:8]([O:17][C:15]1([H:16])[H:18])([H:9])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:42])[H:44])([H:4... | [
-2.9558041095733643,
-2.522578001022339,
-1.4252849817276,
-1.9864139556884766,
-2.2945520877838135,
-0.7005749940872192,
-2.1105380058288574,
-1.2815029621124268,
0.26279398798942566,
-1.4183709621429443,
-1.1593879461288452,
0.8367279767990112,
-3.412553071975708,
-0.7093160152435303,
... | [
-900140.25
] | [
28.917123794555664,
-3.5051920413970947,
-5.967142581939697,
-155.3576202392578,
86.95156860351562,
24.363330841064453,
-134.73931884765625,
-81.36209869384766,
-146.1519317626953,
100.12995147705078,
36.543540954589844,
103.57228088378906,
-11.987347602844238,
118.67176055908203,
112.39... |
[H:9][C@:8]1([C:10]([C:13]([C:15]([O:17]1)([H:16])[H:18])([H:14])[H:19])([H:11])[H:12])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:4... | [
-1.0564539432525635,
-0.5101659893989563,
1.7613290548324585,
-1.5275770425796509,
0.5857470035552979,
1.5059239864349365,
-0.7775819897651672,
1.649095058441162,
1.182724952697754,
-1.200018048286438,
2.535964012145996,
0.9510539770126343,
0.6497319936752319,
1.5889450311660767,
0.96599... | [
-900584.3125
] | [
3.209758996963501,
-8.922850608825684,
1.8243346214294434,
-9.477401733398438,
11.491456031799316,
2.257812738418579,
3.6778488159179688,
9.399676322937012,
-3.7623350620269775,
-4.325539588928223,
-3.2195990085601807,
1.3048620223999023,
4.258770942687988,
1.6227936744689941,
-7.0527629... |
[H+:19].[H:14][C-:13]1[C:10]([C@@:8]([O:17][C:15]1([H:16])[H:18])([H:9])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S-:24])([H:11])[H:12].[H:35][C:34]1=[O+:43][C:41]([C:39]([C:36]1([H:37])[H:38])([H:40])[H:45])([H:42])[H:44].[H:32][C-:31]([H:33])[N:29]([H:30])[C:27](=[O:28])... | [
-0.6604030132293701,
-1.30977201461792,
-0.6620169878005981,
-1.2752560377120972,
-1.4033780097961426,
0.22942300140857697,
-2.593311071395874,
-1.5289230346679688,
0.12976600229740143,
-3.26922607421875,
-1.6187440156936646,
0.9599369764328003,
-3.459904909133911,
-1.8459609746932983,
-... | [
-900118.125
] | [
241.17640686035156,
25.487483978271484,
-282.3646240234375,
-240.10198974609375,
-11.432414054870605,
291.7446594238281,
-163.2466278076172,
-46.74474334716797,
-4.936527729034424,
46.668453216552734,
8.055974960327148,
-38.340782165527344,
-450.57830810546875,
113.6868896484375,
470.862... |
[H+:7].[H+:38].[H:37][C-:36]1[C@@:34]([O:43][C:41]([C:39]1([H:40])[H:45])([H:42])[H:44])([H:35])[C:31]([H:32])([H:33])[N:29]([H:30])[C:27](=[O:28])[C:26]([H:46])([H:47])[C:25]([H:48])([H:49])[S:24][C:21]([H:22])([H:23])[C:20]([H:50])([H:51])[C:2](=[O:1])[N:3]([H:4])[C-:5]([H:6])[C@@:8]2([C:10]([C:13]([C:15]([O:17]2)([H... | [
-2.394840955734253,
-2.8430399894714355,
-0.7847750186920166,
-1.598667025566101,
-1.929582953453064,
-1.2521469593048096,
-0.2865000069141388,
-1.7172950506210327,
-0.9756889939308167,
0.15900300443172455,
-1.0621390342712402,
-1.3069690465927124,
0.2638770043849945,
-2.8521029949188232,
... | [
-900111.4375
] | [
91.82603454589844,
59.78984832763672,
-39.61153030395508,
-106.67278289794922,
9.332630157470703,
31.595245361328125,
-207.76661682128906,
-280.0328674316406,
106.7256088256836,
140.51991271972656,
192.8374481201172,
-94.17620849609375,
-2.769174337387085,
135.28431701660156,
108.1351089... |
[H+:14].[H:19][C-:13]1[C:10]([C@@:8]([O:17][C:15]1([H:16])[H:18])([H:9])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:20]([H:50])([H:51])[C:21]([H:22])([H:23])[S:24][C:25]([H:48])([H:49])[C:26]([H:46])([H:47])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@@:34]2([C:36]([C:39]([C:41]([O:43]2)([H:42])[H:44])([H:4... | [
-0.14425599575042725,
-0.93060302734375,
-1.1624510288238525,
-0.6119049787521362,
-1.3041330575942993,
-0.2342340052127838,
-1.8519309759140015,
-1.6987969875335693,
-0.25999701023101807,
-2.427082061767578,
-2.0244710445404053,
0.6086140275001526,
-2.8245980739593506,
-2.028610944747925,... | [
-900096.8125
] | [
180.8369140625,
105.7686538696289,
-260.48492431640625,
-143.69261169433594,
-70.07221984863281,
252.8030548095703,
-187.04571533203125,
-98.94550323486328,
20.78095245361328,
45.88399887084961,
24.453319549560547,
-45.12944412231445,
-280.58953857421875,
-64.55325317382812,
429.92868041... |
[H:27][c:24]1[c:25]([c:20]([c:21]([c:22]2[c:23]1[O:28][C:29]([C:30]([O:32]2)([H:31])[H:33])([H:34])[H:35])[H:36])[S:17](=[O:18])(=[O:19])[N:16]3[C:15]([C:12]([N:11]([C:39]([C:37]3([H:38])[H:42])([H:40])[H:41])[c:10]4[c:9]([c:8]5[c:47]([c:46]([c:45]4[F:51])[H:50])[C:48](=[O:49])[C:5](=[C:6]([N:7]5[C:53]6([C:55]([C:54]6(... | [
5.696775913238525,
1.2043700218200684,
1.1041259765625,
5.144073963165283,
0.46479499340057373,
0.3264229893684387,
5.745175838470459,
-0.5853419899940491,
-0.21261699497699738,
5.1166181564331055,
-1.046651005744934,
-0.8386200070381165,
3.7205960750579834,
0.6761720180511475,
-0.079438... | [
-1352956.5
] | [
2.152458429336548,
-1.414016842842102,
0.19992467761039734,
-5.128313064575195,
7.1017303466796875,
2.6307711601257324,
2.8229477405548096,
-5.918771743774414,
-3.437697649002075,
0.20278014242649078,
5.649805068969727,
4.623108386993408,
1.0510536432266235,
-4.339620113372803,
-3.238155... |
[H:27][c:24]1[c:25]([c:20]([c:21]([c:22]2[c:23]1[O:28][C:29]([C:30]([O:32]2)([H:31])[H:33])([H:34])[H:35])[H:36])[S:17](=[O:18])(=[O:19])[N:16]3[C:15]([C:12]([N:11]([C:39]([C:37]3([H:38])[H:42])([H:40])[H:41])[c:10]4[c:9]([c:8]5[c:47]([c:46]([c:45]4[F:51])[H:50])[C:48](=[O:49])[C:5](=[C:6]([N:7]5[C:53]6([C:55]([C:54]6(... | [
-6.297632217407227,
-0.13714200258255005,
0.4716709852218628,
-5.552649021148682,
0.361268013715744,
-0.3384929895401001,
-5.930694103240967,
1.3153760433197021,
-1.1706559658050537,
-5.158523082733154,
1.59197998046875,
-1.7435640096664429,
-4.124361991882324,
-0.07049400359392166,
-0.4... | [
-1352956.375
] | [
-2.565643548965454,
1.6588853597640991,
-0.8353196382522583,
4.600341796875,
-6.813253402709961,
5.508447170257568,
-1.6454025506973267,
5.755817413330078,
-5.058202743530273,
-1.518167495727539,
-5.039251804351807,
5.574780464172363,
0.23436567187309265,
3.49786376953125,
-4.50222826004... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-4.359353065490723,
-4.5419487953186035,
1.9827580451965332,
-3.6212079524993896,
-4.1491899490356445,
0.7091150283813477,
-3.5977139472961426,
-2.635374069213867,
0.5188789963722229,
-2.855736017227173,
-2.246967077255249,
-0.7587149739265442,
-2.8363280296325684,
-0.807479977607727,
-0... | [
-1339439.875
] | [
3.123006820678711,
-1.4603148698806763,
-4.939716815948486,
-2.713137149810791,
5.898777961730957,
4.064333915710449,
3.952620267868042,
-5.47281551361084,
-5.955909252166748,
-5.069056510925293,
-6.596200466156006,
4.2341508865356445,
-1.3553614616394043,
-1.4219369888305664,
-3.8916594... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
5.656123161315918,
-1.3473089933395386,
-3.1028249263763428,
4.668532848358154,
-1.3483209609985352,
-1.9426950216293335,
5.335146903991699,
-1.791664958000183,
-0.6425529718399048,
4.343008995056152,
-1.9161219596862793,
0.5136060118675232,
3.7085978984832764,
-0.6458879709243774,
0.818... | [
-1339438.625
] | [
-5.130212783813477,
1.3870192766189575,
2.7208402156829834,
6.606029987335205,
-2.981846570968628,
0.17686283588409424,
-8.785616874694824,
1.8091241121292114,
0.01628250814974308,
11.451682090759277,
-5.755736827850342,
-0.809830367565155,
3.437727212905884,
-0.9697407484054565,
2.68374... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-0.2336679995059967,
-2.389612913131714,
2.1569509506225586,
0.6908320188522339,
-2.6566410064697266,
0.974120020866394,
0.04639500007033348,
-3.5264530181884766,
-0.11238399893045425,
-0.6367779970169067,
-2.7257680892944336,
-1.2224559783935547,
-1.782217025756836,
-1.9635319709777832,
... | [
-1339437.375
] | [
4.606072902679443,
1.1185470819473267,
-2.9770262241363525,
-1.8471486568450928,
-3.1785802841186523,
1.4039171934127808,
1.661383867263794,
6.140701770782471,
-2.6327006816864014,
5.436460494995117,
-12.403092384338379,
-1.4334121942520142,
-1.2105228900909424,
-2.266022205352783,
-1.18... |
[H+:42].[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C-:3]([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])... | [
-3.807002067565918,
-4.299738883972168,
1.5577830076217651,
-4.8280768394470215,
-3.3234169483184814,
1.1723459959030151,
-4.31511116027832,
-1.8191699981689453,
0.825111985206604,
-3.6410510540008545,
-1.8914769887924194,
-0.48917800188064575,
-3.2671151161193848,
-0.6767240166664124,
-... | [
-1339025.75
] | [
39.03103256225586,
-106.0911636352539,
-92.47086334228516,
-142.4744110107422,
19.75607681274414,
-3.908066511154175,
-204.30184936523438,
-64.42771911621094,
-15.453579902648926,
-201.67300415039062,
153.90869140625,
61.259765625,
79.27619934082031,
203.61618041992188,
8.286663055419922... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
4.707332134246826,
3.9134960174560547,
-1.3203589916229248,
5.162045001983643,
3.3807339668273926,
-0.020826000720262527,
4.3555121421813965,
2.2501349449157715,
0.35420000553131104,
4.5839738845825195,
0.9048770070075989,
-0.5011069774627686,
3.803438901901245,
-0.3998059928417206,
-0.1... | [
-1338949.75
] | [
106.15730285644531,
-105.69810485839844,
-61.065948486328125,
-476.5744323730469,
113.56663513183594,
25.940467834472656,
-154.88345336914062,
-139.09339904785156,
104.1894760131836,
6.504900932312012,
1.7494572401046753,
54.52048110961914,
-13.759495735168457,
118.49128723144531,
5.6561... |
[H+:42].[H+:45].[H:37][C:30]1=[N:29][N:28]([C:33](=[C:32]([C-:31]1[Cl:36])[Cl:35])[O-:34])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])/[C:3](=[C:2](\[H:44])/[C:1]([H:46])([H... | [
-3.385042905807495,
-2.667435884475708,
-1.249474048614502,
-4.224388122558594,
-3.138643980026245,
-0.2296600043773651,
-3.9007489681243896,
-2.439990997314453,
1.119284987449646,
-4.536793231964111,
-1.1463669538497925,
1.332617998123169,
-3.9449150562286377,
-0.3144429922103882,
0.332... | [
-1339018.25
] | [
118.20706939697266,
-139.68911743164062,
-87.47894287109375,
-160.1172637939453,
-53.90361022949219,
56.566158294677734,
-436.17291259765625,
-74.03221893310547,
-23.071744918823242,
-74.88543701171875,
42.01978302001953,
74.02794647216797,
-39.88669204711914,
71.9515609741211,
35.321502... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-3.3714311122894287,
-5.354957103729248,
0.2444249987602234,
-2.091742992401123,
-4.533671855926514,
0.34987199306488037,
-2.223720073699951,
-3.136600971221924,
-0.25384199619293213,
-3.2030749320983887,
-2.2569739818573,
0.5224589705467224,
-3.2343969345092773,
-0.9092900156974792,
-0.... | [
-1339436.875
] | [
5.146434783935547,
1.0820083618164062,
1.953165888786316,
-2.582648277282715,
2.002401113510132,
-4.733835697174072,
0.37244030833244324,
-1.215165376663208,
5.99030065536499,
1.4016404151916504,
-9.475727081298828,
-2.7468276023864746,
-4.018792629241943,
-1.5717191696166992,
-0.2383737... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
6.799826145172119,
1.753788948059082,
0.675180971622467,
5.450119972229004,
1.7166379690170288,
1.3830000162124634,
4.356067180633545,
2.4790890216827393,
0.6353390216827393,
4.024789810180664,
1.8958040475845337,
-0.739080011844635,
3.5861001014709473,
0.5150880217552185,
-0.64822202920... | [
-1339439.75
] | [
-3.1369805335998535,
-2.4624428749084473,
2.9235646724700928,
0.7793974876403809,
4.870660305023193,
-3.6992907524108887,
0.5959521532058716,
-6.263575553894043,
1.2651323080062866,
3.305765390396118,
11.203533172607422,
2.2629804611206055,
3.818586826324463,
-0.15104277431964874,
-2.430... |
[H+:42].[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C-:3]([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])... | [
-2.370274066925049,
-4.156719207763672,
-0.9034730195999146,
-3.1759190559387207,
-3.0059049129486084,
-0.605925977230072,
-3.0167219638824463,
-2.5538270473480225,
0.8479700088500977,
-3.9945080280303955,
-1.4938360452651978,
1.2623900175094604,
-3.653687000274658,
-0.433102011680603,
0... | [
-1339061.75
] | [
58.09773635864258,
-100.21192932128906,
-73.24176788330078,
-132.1124267578125,
29.21906280517578,
6.011850357055664,
-484.59130859375,
-156.78028869628906,
-68.20474243164062,
-74.1240005493164,
-2.4603354930877686,
72.96414184570312,
20.713329315185547,
111.75729370117188,
34.385112762... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-4.217161178588867,
-4.236694812774658,
1.4898500442504883,
-4.061104774475098,
-3.21834397315979,
0.36767101287841797,
-2.626636028289795,
-3.178891897201538,
-0.15391099452972412,
-2.4630889892578125,
-2.2314469814300537,
-1.341148018836975,
-2.8038980960845947,
-0.864326000213623,
-0.... | [
-1339437.25
] | [
-1.7781516313552856,
4.637709140777588,
-3.2789244651794434,
5.059213161468506,
-4.18638801574707,
1.180930733680725,
-6.4539031982421875,
5.0978684425354,
-2.919957399368286,
3.4840714931488037,
-11.063383102416992,
0.1167689859867096,
-3.0031392574310303,
-1.0923937559127808,
-3.187805... |
[H+:24].[H+:38].[H:37][C:30]1=[N:29][N:28]([C:33](=[C:32]([C-:31]1[Cl:36])[Cl:35])[O-:34])/[C:27](=[C:8]/2\[N:7]=[C:6]3[C:10](=[N+:9]2[C:17]([H:18])([H:26])[C-:19]([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-2.9695138931274414,
-4.7311692237854,
-0.6491870284080505,
-2.082979917526245,
-3.645128011703491,
-1.4510140419006348,
-0.8283770084381104,
-3.102534055709839,
-0.7116069793701172,
-1.232956051826477,
-2.5951590538024902,
0.649124026298523,
-2.120569944381714,
-1.5757369995117188,
0.40... | [
-1339016.125
] | [
134.62445068359375,
-125.8722915649414,
-186.11961364746094,
-92.27847290039062,
-5.36354923248291,
18.779287338256836,
-214.68771362304688,
-282.32965087890625,
222.55824279785156,
14.459693908691406,
-3.726586103439331,
79.54059600830078,
-95.3625717163086,
148.47137451171875,
50.63613... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N+:9]2=[C:17]([H:18])[H:26])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:48])[H:16].[H:24][C-:19]([H:25])[C:20]([... | [
5.429320812225342,
-3.027048110961914,
-1.9018590450286865,
5.0414838790893555,
-2.4399120807647705,
-0.6769819855690002,
3.6338629722595215,
-2.811099052429199,
-0.36559298634529114,
3.0506958961486816,
-2.423396110534668,
0.992480993270874,
2.982304096221924,
-1.1174230575561523,
0.910... | [
-1338946.875
] | [
93.07994842529297,
-82.73241424560547,
-83.74382781982422,
-199.00405883789062,
-1.3971675634384155,
-185.9027557373047,
-148.72828674316406,
-142.65928649902344,
30.647367477416992,
-9.327993392944336,
-112.78851318359375,
91.99671173095703,
-3.9344165325164795,
261.7873229980469,
53.80... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-2.367110013961792,
-5.661870956420898,
0.4544140100479126,
-1.1272900104522705,
-4.659509181976318,
0.44466400146484375,
-1.4772759675979614,
-3.2086479663848877,
-0.1974949985742569,
-2.681324005126953,
-2.607069969177246,
0.5775359869003296,
-2.946316957473755,
-1.4278210401535034,
-0... | [
-1339034.125
] | [
97.75396728515625,
-58.203304290771484,
-87.93217468261719,
-150.7444610595703,
57.9660530090332,
-35.61507034301758,
-258.308349609375,
-278.3536682128906,
-55.028221130371094,
-56.3768310546875,
-67.39472198486328,
88.12700653076172,
65.65028381347656,
178.36668395996094,
60.6699104309... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-6.723179817199707,
-1.6385780572891235,
0.46794599294662476,
-5.2975850105285645,
-1.7640479803085327,
1.1284459829330444,
-4.205181121826172,
-2.3780128955841064,
0.30096399784088135,
-3.902945041656494,
-1.7677979469299316,
-0.9777929782867432,
-3.442939043045044,
-0.5748810172080994,
... | [
-1338965.625
] | [
137.80517578125,
-102.85555267333984,
-162.1814422607422,
-116.59024047851562,
-5.172508716583252,
31.40451431274414,
-113.59220886230469,
-123.90022277832031,
67.40474700927734,
-240.05752563476562,
77.82717895507812,
232.9355926513672,
91.70536041259766,
318.3408508300781,
80.730155944... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-4.501454830169678,
-3.061522960662842,
-2.5731348991394043,
-3.5124309062957764,
-2.4574708938598633,
-1.58411705493927,
-3.6399691104888916,
-3.0991098880767822,
-0.2044689953327179,
-2.5721259117126465,
-2.607369899749756,
0.7723990082740784,
-2.6667981147766113,
-1.1766870021820068,
... | [
-1339440.125
] | [
3.841871500015259,
4.090198993682861,
1.969570517539978,
-3.8483059406280518,
-6.075292110443115,
1.0756653547286987,
6.432141304016113,
6.166774749755859,
-1.2838718891143799,
-6.508970260620117,
-10.916545867919922,
0.9848172664642334,
-1.6026371717453003,
-1.9993796348571777,
2.670774... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-2.841248035430908,
-5.5210161209106445,
-0.38574400544166565,
-1.6407140493392944,
-4.586087226867676,
-0.4744099974632263,
-1.8971329927444458,
-3.2191529273986816,
0.15733900666236877,
-2.9635860919952393,
-2.4209299087524414,
-0.5921499729156494,
-3.089306116104126,
-1.0814919471740723... | [
-1339438.625
] | [
5.16138219833374,
1.4813892841339111,
-2.0188164710998535,
-2.8160178661346436,
1.7514268159866333,
4.845344066619873,
0.4556552767753601,
-1.0980560779571533,
-6.038191318511963,
2.1371922492980957,
-8.84461784362793,
2.760007858276367,
-4.207762718200684,
-2.0070579051971436,
0.3586432... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-0.2989790141582489,
-4.330463886260986,
-0.6775559782981873,
-0.9340130090713501,
-3.170290946960449,
-0.12642599642276764,
-2.375370979309082,
-3.435612916946411,
0.1779409945011139,
-3.1963729858398438,
-2.477786064147949,
0.9879189729690552,
-3.269296884536743,
-1.3556890487670898,
0... | [
-1339020
] | [
97.93345642089844,
-93.8343505859375,
-57.05967712402344,
-106.56311798095703,
-77.82096862792969,
-45.54841232299805,
-123.61279296875,
-136.62940979003906,
75.84147644042969,
-41.6253776550293,
-18.282926559448242,
113.4976577758789,
77.46544647216797,
144.56109619140625,
68.4985351562... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
0.6766340136528015,
4.412517070770264,
1.5744819641113281,
0.007410000078380108,
4.653021812438965,
0.22592799365520477,
-0.7250990271568298,
3.4204459190368652,
-0.30105799436569214,
-1.9720380306243896,
3.0831120014190674,
0.5164059996604919,
-2.5875959396362305,
1.8610789775848389,
0.... | [
-1339439.125
] | [
-1.9533567428588867,
3.5734918117523193,
-3.9809672832489014,
1.1012827157974243,
-5.718562602996826,
-0.15539829432964325,
-2.6589889526367188,
4.958017349243164,
1.9000078439712524,
6.119416236877441,
6.460108757019043,
-2.0431506633758545,
-3.3133795261383057,
2.770404100418091,
0.120... |
[H+:38].[H:39]/[C-:27]=[C:8]/1\[N:7]=[C:6]2[C-:10]([N:9]1[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]2[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:48])[H:16].[H:37][C:30]1=[N+:29]=[N:28][C:33](=[O:34])[C:32]... | [
4.087828159332275,
-2.934046983718872,
1.7662160396575928,
5.105446815490723,
-1.7471740245819092,
1.442652940750122,
5.649905204772949,
-1.5758609771728516,
-0.00941300019621849,
4.467899799346924,
-1.4680180549621582,
-1.0693809986114502,
3.728851079940796,
-0.3634519875049591,
-0.9823... | [
-1339001
] | [
86.47064971923828,
-46.84598922729492,
-160.36163330078125,
-195.78036499023438,
36.81658172607422,
-65.06206512451172,
-175.5024871826172,
-223.20347595214844,
-2.805612325668335,
-4.3787522315979,
-82.377197265625,
184.58718872070312,
-173.7783660888672,
200.33123779296875,
108.1938476... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-5.777801036834717,
-2.572084903717041,
1.9802709817886353,
-4.74010705947876,
-2.025851011276245,
1.0075349807739258,
-5.369075775146484,
-1.6685559749603271,
-0.3369770050048828,
-4.333847999572754,
-1.223328948020935,
-1.369534969329834,
-3.6305649280548096,
-0.025624999776482582,
-0.... | [
-1339437.125
] | [
5.331794261932373,
2.2586796283721924,
-1.5490996837615967,
-6.731114864349365,
-1.9191635847091675,
-1.7935163974761963,
8.881662368774414,
0.9871118068695068,
1.0957460403442383,
-11.837220191955566,
-4.639279365539551,
-2.4729373455047607,
-3.275560140609741,
0.7780183553695679,
-2.75... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
2.5855460166931152,
4.275966167449951,
0.8033429980278015,
2.469912052154541,
2.8188679218292236,
0.2914620041847229,
1.055830955505371,
2.649135112762451,
-0.2256460040807724,
-0.09533800184726715,
2.700179100036621,
0.8769509792327881,
-1.3993359804153442,
1.98922598361969,
0.345421999... | [
-1338910.625
] | [
143.74159240722656,
-70.29434204101562,
-85.0699462890625,
-104.34772491455078,
2.023001194000244,
99.20834350585938,
-80.52565002441406,
-139.7100067138672,
85.6444091796875,
-8.445959091186523,
-22.868728637695312,
32.21735763549805,
46.504112243652344,
285.7152099609375,
36.0496063232... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-5.619324207305908,
-3.1698460578918457,
0.5047150254249573,
-4.129324913024902,
-3.033740997314453,
0.21230900287628174,
-3.8364689350128174,
-2.4923529624938965,
-1.187103033065796,
-4.355519771575928,
-1.0729320049285889,
-1.4211770296096802,
-3.7831270694732666,
-0.12924599647521973,
... | [
-1339438.25
] | [
4.616735935211182,
0.7881630659103394,
1.7815977334976196,
-3.5465073585510254,
-0.6089404225349426,
-5.018897533416748,
1.0856642723083496,
2.549785614013672,
5.746398448944092,
-2.583649158477783,
-9.473719596862793,
-6.492002487182617,
-5.068783760070801,
0.2010263055562973,
0.7549470... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-2.4799671173095703,
-4.4152069091796875,
0.00571200018748641,
-2.260261058807373,
-3.002302885055542,
0.5331240296363831,
-0.790723979473114,
-2.6855111122131348,
0.8060250282287598,
0.04150800034403801,
-2.6653220653533936,
-0.47603198885917664,
1.3705309629440308,
-2.127734899520874,
... | [
-1339437.375
] | [
-1.9999642372131348,
5.546488285064697,
1.1434742212295532,
5.018712520599365,
-3.5783169269561768,
2.4017679691314697,
-3.3685927391052246,
2.3506839275360107,
-3.313258647918701,
-7.3474884033203125,
-4.694849491119385,
3.5579421520233154,
0.8486754894256592,
-4.207486152648926,
-0.679... |
[H+:16].[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N-:13][C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1](... | [
-1.9545600414276123,
-2.4016060829162598,
1.5242279767990112,
-2.1852569580078125,
-3.0659470558166504,
0.09962700307369232,
-3.65250301361084,
-2.811145067214966,
-0.32448598742485046,
-4.019628047943115,
-1.7306430339813232,
-1.231848955154419,
-3.685854911804199,
-0.6194130182266235,
... | [
-1338950.625
] | [
110.49205017089844,
-157.5970458984375,
-43.662803649902344,
-87.10831451416016,
-47.352718353271484,
51.24843215942383,
-104.46887969970703,
-110.20867156982422,
81.46851348876953,
-126.78572845458984,
-134.88572692871094,
147.86932373046875,
-4.464550971984863,
315.1960754394531,
207.0... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-4.5313401222229,
-4.902538776397705,
0.13255999982357025,
-3.7549490928649902,
-4.056148052215576,
1.1345469951629639,
-3.785396099090576,
-2.563992977142334,
0.8089069724082947,
-3.059683084487915,
-2.236284017562866,
-0.4957849979400635,
-3.0045289993286133,
-0.8015339970588684,
-0.71... | [
-1339436.875
] | [
3.5643694400787354,
0.7122408747673035,
4.22728967666626,
-4.03974723815918,
3.510479688644409,
-1.8164951801300049,
5.003047943115234,
-3.85894513130188,
-1.0271012783050537,
-6.082895278930664,
-6.770683765411377,
4.141989707946777,
-2.3736770153045654,
-1.8675519227981567,
-4.14870643... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-4.829014778137207,
-3.03670597076416,
2.3015899658203125,
-3.8260209560394287,
-2.422852039337158,
1.3328620195388794,
-4.088869094848633,
-2.8727529048919678,
-0.10247799754142761,
-3.0162999629974365,
-2.3851399421691895,
-1.0762029886245728,
-2.9563100337982178,
-0.9347749948501587,
... | [
-1339437.625
] | [
4.1362481117248535,
3.919748067855835,
-1.699011206626892,
-4.553277492523193,
-5.450695037841797,
-1.5169248580932617,
7.039977550506592,
5.280932903289795,
1.581713318824768,
-7.724549770355225,
-10.240962982177734,
-1.8225749731063843,
-1.8266446590423584,
-1.5229463577270508,
-2.9401... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-3.6691389083862305,
-4.938292980194092,
-1.9139480590820312,
-3.006376028060913,
-4.431798934936523,
-0.6389909982681274,
-3.1682848930358887,
-2.9223830699920654,
-0.4846610128879547,
-2.500868082046509,
-2.4192399978637695,
0.7940040230751038,
-2.6521151065826416,
-0.9833300113677979,
... | [
-1339439.875
] | [
3.184547185897827,
-0.9699838161468506,
5.042553424835205,
-3.3315677642822266,
5.454052448272705,
-4.2169575691223145,
4.471127510070801,
-4.8270649909973145,
6.068945407867432,
-4.134324550628662,
-7.232089996337891,
-4.149478435516357,
-1.448466181755066,
-1.517560362815857,
4.1064887... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-4.325642108917236,
-2.3895809650421143,
1.541429042816162,
-3.9473860263824463,
-3.490544080734253,
0.5552489757537842,
-2.5342841148376465,
-3.3465020656585693,
-0.018192000687122345,
-2.445504903793335,
-2.431550979614258,
-1.2394360303878784,
-2.805598020553589,
-1.057716965675354,
-... | [
-1339436.125
] | [
-1.693329930305481,
-3.7179782390594482,
-2.7058942317962646,
3.5478057861328125,
1.8268390893936157,
1.8455383777618408,
-4.855964660644531,
0.8817729949951172,
-3.6627166271209717,
4.3412065505981445,
-11.640945434570312,
0.6670089364051819,
-3.428304672241211,
-0.5144720077514648,
-3.... |
[H+:40].[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6](=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11]#[O+:12])[N:5]([C-:4]([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:48])[C:14](... | [
-2.373897075653076,
-2.6808509826660156,
1.7223399877548218,
-1.6387660503387451,
-3.410259962081909,
0.4479990005493164,
-0.35899999737739563,
-2.6324429512023926,
-0.0755079984664917,
0.6637030243873596,
-2.771826982498169,
0.9587000012397766,
1.796085000038147,
-2.2041120529174805,
0.... | [
-1338981.5
] | [
57.86178207397461,
-128.5271759033203,
-31.002065658569336,
-110.71934509277344,
114.70109558105469,
-13.446708679199219,
-142.8258819580078,
149.65927124023438,
357.7983703613281,
-15.480217933654785,
-30.463685989379883,
97.03302764892578,
-175.60043334960938,
253.06863403320312,
102.2... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-4.640672206878662,
-4.751171112060547,
0.09761299937963486,
-4.9773850440979,
-3.426754951477051,
0.7713199853897095,
-4.260375022888184,
-2.259514093399048,
0.09920399636030197,
-4.589808940887451,
-0.9345179796218872,
0.7843379974365234,
-3.8954219818115234,
0.17105799913406372,
0.150... | [
-1339438.125
] | [
-2.9015510082244873,
3.161634922027588,
4.2531023025512695,
4.775487422943115,
0.6312410235404968,
-5.882084846496582,
-5.207822322845459,
1.0749989748001099,
7.015713214874268,
-3.0796637535095215,
-8.667571067810059,
-1.6927002668380737,
-4.580242156982422,
1.3032457828521729,
-0.02969... |
[H+:16].[H+:42].[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]=[C:14]([N:5]3[C:4]([H:40])([H:41])[C-:3]([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])... | [
-4.337300777435303,
-1.1292799711227417,
-1.9408409595489502,
-3.3954410552978516,
-2.412869930267334,
-2.035435914993286,
-3.4872970581054688,
-3.111517906188965,
-0.753961980342865,
-2.5275189876556396,
-2.858544111251831,
0.27953800559043884,
-2.6585490703582764,
-1.6207610368728638,
... | [
-1338961.875
] | [
31.704248428344727,
-59.903011322021484,
-125.30669403076172,
-406.8271179199219,
-46.42595291137695,
16.936845779418945,
-148.67510986328125,
-156.7075653076172,
24.283601760864258,
6.923941612243652,
-133.365234375,
48.58169174194336,
-60.565284729003906,
297.8289794921875,
148.3406677... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
4.498204231262207,
1.272974967956543,
-2.0328519344329834,
3.7546160221099854,
2.5882999897003174,
-1.822314977645874,
3.9782121181488037,
3.197932004928589,
-0.4336180090904236,
2.950057029724121,
2.7532060146331787,
0.6076520085334778,
2.9795680046081543,
1.3217389583587646,
0.84771901... | [
-1339436.375
] | [
-3.302682399749756,
3.3484444618225098,
-1.7120434045791626,
3.7086031436920166,
-0.3911406993865967,
1.9408985376358032,
-6.244729042053223,
-1.5093355178833008,
-0.6497327089309692,
7.63313102722168,
11.52725887298584,
0.20064567029476166,
1.5301538705825806,
1.5008071660995483,
2.8794... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
0.3162899911403656,
3.4229938983917236,
0.4565480053424835,
1.453889012336731,
3.4325718879699707,
-0.5587660074234009,
2.8310649394989014,
3.620645046234131,
0.07737600058317184,
3.2602429389953613,
2.465548038482666,
0.9843540191650391,
3.305354118347168,
1.203552007675171,
0.266566008... | [
-1339439.875
] | [
2.72810697555542,
-1.3188570737838745,
-4.071406364440918,
0.775854229927063,
3.4102623462677,
4.932541370391846,
-2.046556234359741,
-5.297389984130859,
-2.758901596069336,
3.9102566242218018,
12.18505573272705,
-0.10503054410219193,
3.010094165802002,
1.96149742603302,
0.32224568724632... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-4.17741584777832,
-4.268844127655029,
-0.5856999754905701,
-3.25219988822937,
-3.3600800037384033,
-1.3871419429779053,
-1.850411057472229,
-3.247670888900757,
-0.7873380184173584,
-1.8249789476394653,
-2.6133100986480713,
0.6038939952850342,
-2.391231060028076,
-1.277135968208313,
0.59... | [
-1339439.25
] | [
0.529319703578949,
3.9987783432006836,
-3.014634609222412,
3.0276429653167725,
-4.235013961791992,
3.2243077754974365,
-4.515568733215332,
4.404848575592041,
-0.7444086670875549,
4.423710346221924,
-10.493972778320312,
-2.88642954826355,
-2.907003402709961,
-2.414534330368042,
3.06592011... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N+:9]2=[C:17]([H:18])[H:26])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:48])[H:16].[H:24][C-:19]([H:25])[C:20]([... | [
-5.060888767242432,
-1.1023390293121338,
2.0407938957214355,
-5.466158866882324,
-2.0746450424194336,
0.8837479948997498,
-4.350367069244385,
-2.5431880950927734,
-0.03003700077533722,
-4.131519794464111,
-1.8013360500335693,
-1.248268961906433,
-3.661864995956421,
-0.6332700252532959,
-... | [
-1338966.125
] | [
107.77762603759766,
-62.6704216003418,
-72.06473541259766,
-129.89727783203125,
27.61566925048828,
2.6776764392852783,
-122.78411102294922,
-138.12478637695312,
50.16194534301758,
-227.19847106933594,
38.02901840209961,
245.93826293945312,
88.60557556152344,
326.9832458496094,
100.099906... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6](=[N+:5]([C:14](=[N:13][H:16])[O-:15])[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:48])[C:10](=[C:11]=[O:12])[N+:9]2=[C:17]([H:18])[H:26].[H:24][C-:19]([H:25])[C:20](... | [
-2.4766199588775635,
-4.385348796844482,
0.06793499737977982,
-2.1352601051330566,
-2.987903118133545,
0.5144500136375427,
-0.6567980051040649,
-2.594459056854248,
0.7722799777984619,
0.07779599726200104,
-2.706815004348755,
-0.5055660009384155,
1.3796390295028687,
-2.3225719928741455,
-... | [
-1339046.75
] | [
136.8565216064453,
-59.59739303588867,
-35.937950134277344,
-118.15650939941406,
41.210243225097656,
2.84329891204834,
-105.04682922363281,
-29.65058708190918,
124.71383666992188,
41.232765197753906,
112.09515380859375,
184.4871063232422,
-48.5787353515625,
278.18914794921875,
76.6668014... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-6.2789387702941895,
-3.607875108718872,
0.6760370135307312,
-4.754769802093506,
-3.6168370246887207,
0.6617550253868103,
-4.1550068855285645,
-2.403527021408081,
-0.04656200110912323,
-4.4422831535339355,
-1.0960110425949097,
0.6910290122032166,
-3.7673499584198,
0.018695000559091568,
0... | [
-1339437.75
] | [
5.029764175415039,
-1.9094054698944092,
1.6926125288009644,
-1.4522809982299805,
2.870469570159912,
-4.802036762237549,
-0.06889857351779938,
-0.8704021573066711,
6.347841262817383,
-4.140797138214111,
-8.524625778198242,
-2.3163020610809326,
-4.837480068206787,
0.939871072769165,
-0.052... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-4.436874866485596,
-4.273341178894043,
0.7511320114135742,
-4.842006206512451,
-3.556130886077881,
-0.5313429832458496,
-4.1215291023254395,
-2.222839117050171,
-0.7231879830360413,
-4.532691955566406,
-1.1812139749526978,
0.31699898838996887,
-3.8762869834899902,
0.0884929969906807,
0.... | [
-1339440.25
] | [
-3.3917624950408936,
0.6574061512947083,
-4.4714155197143555,
5.4293742179870605,
1.7277270555496216,
0.9387302994728088,
-6.165610313415527,
-0.6945993900299072,
1.726357340812683,
-2.039947748184204,
-8.24588680267334,
-3.905648708343506,
-4.401590824127197,
0.8897689580917358,
0.39962... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
0.8300979733467102,
3.9361369609832764,
-0.6559450030326843,
-0.07685499638319016,
2.9938769340515137,
-0.08655399829149246,
-1.3998119831085205,
3.8028171062469482,
0.14979200065135956,
-2.4811320304870605,
2.83473801612854,
0.9681730270385742,
-2.876028060913086,
1.4627740383148193,
0.... | [
-1338988.625
] | [
100.3257064819336,
-95.64373779296875,
-78.25543975830078,
-118.47112274169922,
-19.940826416015625,
31.03516387939453,
-113.2330322265625,
-30.13487434387207,
64.59996032714844,
19.72723960876465,
5.425786018371582,
10.61589241027832,
-0.17707747220993042,
244.79202270507812,
103.367111... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-1.8278720378875732,
-4.5916290283203125,
-0.22010000050067902,
-1.795233964920044,
-3.0779099464416504,
-0.3936469852924347,
-0.38791000843048096,
-2.5324230194091797,
-0.6267589926719666,
0.5251079797744751,
-2.7371270656585693,
0.5835610032081604,
1.7496739625930786,
-1.9695130586624146... | [
-1339439.625
] | [
-2.457573890686035,
5.364733695983887,
0.6415754556655884,
4.726004600524902,
-2.332214593887329,
-3.724637746810913,
-3.5804953575134277,
0.7086739540100098,
4.936851501464844,
-6.7334723472595215,
-4.862546920776367,
-4.584010601043701,
1.476727843284607,
-3.570281744003296,
0.90403676... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
6.298266887664795,
-1.3584129810333252,
-2.5352630615234375,
5.758156776428223,
-0.9900050163269043,
-1.1592429876327515,
4.744691848754883,
-2.0182108879089355,
-0.661907970905304,
4.259555816650391,
-1.7202930450439453,
0.7557870149612427,
3.5857059955596924,
-0.43699198961257935,
0.83... | [
-1339436.875
] | [
-1.0122560262680054,
3.668696641921997,
4.6068267822265625,
-1.4971939325332642,
-6.045776844024658,
-2.6231606006622314,
2.5024678707122803,
7.303641319274902,
4.667970180511475,
4.393808364868164,
-9.870566368103027,
-3.6945652961730957,
3.758061408996582,
0.18728026747703552,
3.201767... |
[H+:38].[H+:43].[H:37][C:30]1=[N:29][N:28]([C:33](=[C:32]([C-:31]1[Cl:36])[Cl:35])[O-:34])/[C:27](=[C:8]/2\[N:7]=[C:6]3[C:10](=[N+:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C-:3]([H:42])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
4.891223907470703,
4.739587783813477,
0.3884649872779846,
4.117488861083984,
3.917603015899658,
1.2464230060577393,
4.088362216949463,
2.529918909072876,
0.8783619999885559,
3.308403968811035,
2.1348209381103516,
-0.46468600630760193,
3.161072015762329,
0.5630109906196594,
-0.83285999298... | [
-1338901.125
] | [
72.1092300415039,
-69.21815490722656,
-92.29622650146484,
-165.96144104003906,
15.464271545410156,
-59.19797897338867,
-381.4324645996094,
13.739133834838867,
-23.86330795288086,
-123.29676055908203,
-21.340085983276367,
125.26734924316406,
-265.1750183105469,
244.28550720214844,
240.899... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
4.496983051300049,
4.288482189178467,
-0.07147999852895737,
5.498205184936523,
3.1625170707702637,
-0.3014329969882965,
4.8310370445251465,
1.806542992591858,
-0.5247880220413208,
4.121647834777832,
1.2918699979782104,
0.7272419929504395,
3.542011022567749,
-0.017935000360012054,
0.49300... | [
-1339436.875
] | [
5.256316661834717,
-2.0705349445343018,
0.041784774512052536,
-4.675477504730225,
-1.6380966901779175,
-2.995025873184204,
3.1413004398345947,
1.7532352209091187,
5.361568927764893,
6.343715667724609,
6.182980060577393,
-3.5394363403320312,
2.5892484188079834,
-0.36605703830718994,
3.489... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-2.6497199535369873,
-4.529253959655762,
1.9761040210723877,
-2.161310911178589,
-3.347806930541992,
1.1473209857940674,
-2.362370014190674,
-3.5931921005249023,
-0.34630799293518066,
-1.7671170234680176,
-2.481410026550293,
-1.2100800275802612,
-2.3885068893432617,
-1.1968350410461426,
... | [
-1339439.875
] | [
1.7314457893371582,
5.6548285484313965,
-0.8892483711242676,
-1.6920979022979736,
-6.574603080749512,
-2.656313896179199,
4.032627582550049,
7.6377949714660645,
2.638277530670166,
-2.400477647781372,
-11.982389450073242,
-3.9889347553253174,
-1.710038185119629,
-1.8410369157791138,
-2.90... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-5.253742218017578,
-3.531920909881592,
1.0925740003585815,
-4.154715061187744,
-2.6499459743499756,
0.2740800082683563,
-4.658329963684082,
-2.1646618843078613,
-1.1364070177078247,
-3.7320470809936523,
-1.4947279691696167,
-1.9402259588241577,
-3.41339111328125,
-0.3908250033855438,
-1... | [
-1338898.625
] | [
177.42813110351562,
-104.46125030517578,
-81.79487609863281,
-153.0655517578125,
72.82293701171875,
23.89712142944336,
-184.6665802001953,
-112.8355712890625,
104.04208374023438,
-228.28842163085938,
5.739931106567383,
89.98396301269531,
88.08062744140625,
354.57611083984375,
190.2115020... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-6.288410186767578,
-2.5226500034332275,
0.2778509855270386,
-5.050097942352295,
-2.235745906829834,
1.1197329759597778,
-3.7620010375976562,
-2.7798640727996826,
0.5018129944801331,
-3.4040839672088623,
-2.144139051437378,
-0.8421710133552551,
-3.245388984680176,
-0.7047659754753113,
-0... | [
-1339437.125
] | [
2.3296711444854736,
3.0097832679748535,
3.257089853286743,
0.5304806232452393,
-4.840785980224609,
-3.6986634731292725,
-1.9252599477767944,
6.009655475616455,
1.1066745519638062,
-1.3276559114456177,
-11.737625122070312,
2.0919649600982666,
-3.571643114089966,
-0.5144755840301514,
-3.04... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-2.0352280139923096,
-4.413883209228516,
0.9046279788017273,
-1.9014149904251099,
-2.908159017562866,
1.098328948020935,
-0.4490939974784851,
-2.4359591007232666,
1.1447240114212036,
0.2640160024166107,
-2.6354050636291504,
-0.19250699877738953,
1.557070016860962,
-1.9741359949111938,
-0... | [
-1339438.125
] | [
-2.3734006881713867,
5.475783824920654,
0.1510961353778839,
5.531927585601807,
-2.5849356651306152,
2.6108410358428955,
-3.832801342010498,
1.3093065023422241,
-3.4033029079437256,
-6.769279479980469,
-4.349496841430664,
5.278730869293213,
1.0085383653640747,
-3.6157805919647217,
-0.3398... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
0.7830759882926941,
-4.711615085601807,
1.0585819482803345,
-0.3250350058078766,
-4.426472187042236,
0.05253399908542633,
-1.0474979877471924,
-3.120582103729248,
0.3705979883670807,
-2.142422914505005,
-2.826090097427368,
-0.6531590223312378,
-2.817610025405884,
-1.5760250091552734,
-0.... | [
-1339437.625
] | [
-3.2540969848632812,
-1.4384329319000244,
-4.8340301513671875,
0.6898323893547058,
5.315434455871582,
5.377033233642578,
-1.907049298286438,
-4.86663818359375,
-6.707996368408203,
5.327576160430908,
-6.892857551574707,
3.9457530975341797,
-3.513261556625366,
-2.6347413063049316,
-0.87488... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-0.7289459705352783,
-2.073620080947876,
-2.4425339698791504,
0.6397539973258972,
-2.7401719093322754,
-2.355950117111206,
0.7768139839172363,
-3.67338490486145,
-1.1532390117645264,
0.7055119872093201,
-2.9625189304351807,
0.19913500547409058,
1.7965600490570068,
-2.021289110183716,
0.3... | [
-1339439.125
] | [
4.367748737335205,
-0.713522732257843,
-0.5178148150444031,
-4.923768520355225,
-3.0451860427856445,
2.54533052444458,
2.765296697616577,
5.712218284606934,
-0.24885402619838715,
-3.208644390106201,
-12.23904037475586,
-2.972944736480713,
0.7950965762138367,
-3.5104713439941406,
1.307786... |
[H+:16].[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N-:13][C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1](... | [
-5.834001064300537,
-2.919032096862793,
-0.44422098994255066,
-4.585054874420166,
-2.3216168880462646,
-1.3335429430007935,
-3.2065000534057617,
-2.7440829277038574,
-0.9339060187339783,
-2.932965040206909,
-2.516813039779663,
0.5062440037727356,
-2.9467849731445312,
-1.2266290187835693,
... | [
-1338970.125
] | [
100.03756713867188,
-103.2103500366211,
-82.1845703125,
-94.42777252197266,
-79.20027923583984,
-25.68000030517578,
-326.1883850097656,
-246.0966033935547,
292.1524658203125,
4.439246654510498,
-106.51303100585938,
65.71029663085938,
-75.3853759765625,
246.3822021484375,
135.483200073242... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-5.232916831970215,
-3.389699935913086,
-0.7136179804801941,
-4.2253570556640625,
-2.551923990249634,
-1.4927949905395508,
-2.772761106491089,
-2.9130680561065674,
-1.1814459562301636,
-2.3707659244537354,
-2.6543660163879395,
0.2711870074272156,
-2.548909902572632,
-1.2620559930801392,
... | [
-1339439.875
] | [
1.129722237586975,
4.35447359085083,
-2.187108278274536,
2.166591167449951,
-5.4457573890686035,
1.6449317932128906,
-3.2026145458221436,
5.413453102111816,
1.167176365852356,
0.8893575072288513,
-10.132949829101562,
-5.718779563903809,
-2.772709369659424,
-2.465592384338379,
3.323906183... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-1.3845410346984863,
-5.741984844207764,
-0.5095419883728027,
-0.428398996591568,
-4.555078029632568,
-0.530174970626831,
-1.0151009559631348,
-3.3023018836975098,
0.11770100146532059,
-2.2069830894470215,
-2.7457408905029297,
-0.660860002040863,
-2.6594350337982178,
-1.4901779890060425,
... | [
-1339439.5
] | [
4.756446838378906,
2.6652133464813232,
-1.7891608476638794,
-3.296694040298462,
0.9473583698272705,
4.704814910888672,
0.9017267823219299,
-0.7436058521270752,
-6.033036708831787,
4.002257347106934,
-8.269350051879883,
2.6041696071624756,
-3.689929962158203,
-2.7819290161132812,
0.134996... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-1.9751540422439575,
-5.429647922515869,
-0.27471500635147095,
-2.9441030025482178,
-4.375764846801758,
-0.7957299947738647,
-2.7192189693450928,
-3.0265450477600098,
-0.11939600110054016,
-3.675792932510376,
-1.9671119451522827,
-0.6632189750671387,
-3.47188401222229,
-0.6865260004997253,... | [
-1339438.75
] | [
-4.721528053283691,
1.621044635772705,
-3.565546751022339,
4.710142612457275,
2.614201784133911,
5.33079195022583,
-5.797479152679443,
-1.3115489482879639,
-6.118221282958984,
1.3038114309310913,
-9.076544761657715,
1.0176597833633423,
-3.848212242126465,
-0.6765666604042053,
0.210171356... |
[H+:38].[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])/[C:27](=[C:8]/2\[N:7]=[C:6]3[C-:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
2.3547070026397705,
4.489751815795898,
0.14934000372886658,
2.6314070224761963,
3.0357511043548584,
0.5123500227928162,
4.109407901763916,
2.788667917251587,
0.6957820057868958,
4.207830905914307,
1.255126953125,
1.2502559423446655,
3.6902239322662354,
0.09640099853277206,
0.205737993121... | [
-1338828.375
] | [
55.25748825073242,
-76.39733123779297,
-132.8341827392578,
-133.85015869140625,
-28.69045066833496,
0.5290564298629761,
-426.5758056640625,
-241.225830078125,
790.0082397460938,
-189.2744598388672,
26.460094451904297,
-1.216215968132019,
-141.14056396484375,
151.90667724609375,
338.77911... |
[H+:44].[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C-:2]([H:45])[C:1]([H:46])... | [
5.695499897003174,
-2.188508987426758,
-2.5628559589385986,
4.834564208984375,
-1.859254002571106,
-1.5205659866333008,
5.544053077697754,
-1.7682629823684692,
-0.189192995429039,
4.474812984466553,
-1.6757570505142212,
0.9762759804725647,
3.7820041179656982,
-0.531004011631012,
0.770703... | [
-1338991.625
] | [
69.17888641357422,
-91.73556518554688,
-106.09379577636719,
-163.194091796875,
21.86238670349121,
53.132232666015625,
-361.3809814453125,
-393.3760986328125,
2.3188257217407227,
7.924671173095703,
-26.58493995666504,
61.691341400146484,
-51.71113967895508,
187.89321899414062,
48.34279251... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-1.6242589950561523,
-3.709213972091675,
1.572633981704712,
-0.2435770034790039,
-4.3370890617370605,
1.7318400144577026,
0.8897920250892639,
-3.369642972946167,
1.393589973449707,
0.9578269720077515,
-3.055087089538574,
-0.09999600052833557,
1.9525680541992188,
-2.0353479385375977,
-0.3... | [
-1339438.25
] | [
3.0199661254882812,
-4.261028289794922,
0.4471150040626526,
1.124390721321106,
5.543171405792236,
0.7347228527069092,
-1.310425877571106,
-4.397141933441162,
-2.812990427017212,
-3.564417839050293,
-5.9179606437683105,
6.143925189971924,
1.2984455823898315,
-3.206238269805908,
-2.0685994... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-5.041371822357178,
-0.227169007062912,
-1.787390947341919,
-5.186009883880615,
-1.7402249574661255,
-1.6549110412597656,
-3.8539509773254395,
-2.4707179069519043,
-1.4562029838562012,
-3.4011189937591553,
-2.556873083114624,
0.0013139999937266111,
-3.1583640575408936,
-1.2535890340805054,... | [
-1339437.75
] | [
-3.29026198387146,
-3.6629714965820312,
0.6427197456359863,
4.072569370269775,
1.173518180847168,
-1.4503077268600464,
-4.027983665466309,
0.02881900779902935,
4.584231376647949,
-1.0885872840881348,
-9.350854873657227,
-7.835190296173096,
-2.5962092876434326,
-1.6547871828079224,
3.5240... |
[H:37][C:30]1=[N:29][N:28]([C:33](=[O:34])[C:32](=[C:31]1[Cl:36])[Cl:35])[C:27]([H:38])([H:39])[C:8]2=[N:7][C:6]3=[C:10]([N:9]2[C:17]([H:18])([H:26])[C:19]([H:24])([H:25])[C:20]([H:21])([H:22])[H:23])[C:11](=[O:12])[N:13]([C:14](=[O:15])[N:5]3[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:2]([H:44])([H:45])[C:1]([H:46])(... | [
-2.410507917404175,
-3.1692330837249756,
0.7830299735069275,
-1.614698052406311,
-3.554826021194458,
-0.45894700288772583,
-0.33350899815559387,
-2.739845037460327,
-0.623429000377655,
0.6930599808692932,
-3.018702983856201,
0.47513899207115173,
1.8540509939193726,
-2.1618459224700928,
0... | [
-1339439.625
] | [
1.1265406608581543,
-3.879685163497925,
-4.009706974029541,
1.721036672592163,
5.299602508544922,
0.7077631950378418,
-0.4307589828968048,
-5.664144039154053,
1.4656025171279907,
-7.866150856018066,
-3.2202486991882324,
-3.9135093688964844,
2.0266036987304688,
-3.4616546630859375,
0.9513... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.