smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H+:22].[H:21][C-:17]1[C:16]([C:15]([C:14]([N:13]([C:18]1([H:19])[H:20])[C:12]([H:29])([H:30])[C@:9]([H:31])([C:8]([H:32])([H:33])/[S+:7]=[C:6]/2\[C-:5]([N:4]=[C:3]([N:2]2[C:1]([H:38])([H:39])[H:40])[H:37])[N+:34](=[O:35])[O-:36])[O:10][H:11])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24] | [
-1.5335719585418701,
-3.078545093536377,
0.07370699942111969,
-2.201935052871704,
-1.881667971611023,
-0.09563600271940231,
-3.4241480827331543,
-1.629714012145996,
-0.6823359727859497,
-3.957674980163574,
-0.5339829921722412,
-0.604449987411499,
-3.0192179679870605,
0.0184749998152256,
... | [
-822988.6875
] | [
-11.659690856933594,
-43.57379913330078,
63.217323303222656,
-118.79489135742188,
-3.9618945121765137,
-38.747535705566406,
-78.2410659790039,
-300.95147705078125,
-118.78878784179688,
-144.12181091308594,
-6.438426971435547,
-94.50542449951172,
113.50360870361328,
262.33221435546875,
17... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
1.2658840417861938,
1.740414023399353,
2.7232329845428467,
1.4979439973831177,
1.4982969760894775,
1.3286420106887817,
1.8061779737472534,
2.421945095062256,
0.37912899255752563,
1.9730900526046753,
1.887253999710083,
-0.7862650156021118,
1.7956030368804932,
0.5478780269622803,
-0.618452... | [
-823345.375
] | [
-1.5260473489761353,
-0.053345344960689545,
12.320528030395508,
-1.2246578931808472,
-9.301668167114258,
-8.704251289367676,
1.5268927812576294,
0.5119212865829468,
-8.751931190490723,
1.6778976917266846,
3.3449923992156982,
-9.387933731079102,
-0.5453768968582153,
25.429006576538086,
37... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:36])[O-:35] | [
-3.163572072982788,
-2.488590955734253,
1.3087799549102783,
-2.8121330738067627,
-1.0904550552368164,
1.1052980422973633,
-3.0368199348449707,
-0.0359870009124279,
2.022178888320923,
-2.8015151023864746,
1.0225600004196167,
1.6162389516830444,
-2.3706469535827637,
0.7209709882736206,
0.2... | [
-823056.375
] | [
-98.81269836425781,
21.948707580566406,
51.021034240722656,
-82.05162811279297,
-79.3977279663086,
207.85214233398438,
-53.52031707763672,
-228.1809539794922,
68.25016021728516,
66.77574920654297,
198.38720703125,
-132.55191040039062,
-24.11237144470215,
177.03187561035156,
113.597702026... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.688751220703125,
-0.6491209864616394,
-1.1369919776916504,
-5.001533031463623,
0.6684960126876831,
-0.4407449960708618,
-4.085245132446289,
0.9426590204238892,
0.7518709897994995,
-2.6360199451446533,
1.170719027519226,
0.3596020042896271,
-2.1002700328826904,
1.7338060140609741,
1.11... | [
-823393.125
] | [
-4.043904781341553,
4.0549445152282715,
0.22990460693836212,
0.5955063104629517,
-3.422062397003174,
3.494025230407715,
-7.4644246101379395,
-0.3706935942173004,
-3.609391450881958,
3.162149429321289,
-12.76176929473877,
1.2484146356582642,
1.3246818780899048,
1.4807027578353882,
0.18831... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.630629062652588,
-0.7219430208206177,
-2.4671270847320557,
-5.00351095199585,
-0.006932999938726425,
-1.3015400171279907,
-3.9315500259399414,
0.13941100239753723,
-0.22780199348926544,
-2.82240891456604,
0.8403249979019165,
-0.6067079901695251,
-3.115483045578003,
1.7127799987792969,
... | [
-822915.25
] | [
-126.11820983886719,
-9.18083381652832,
-56.2776985168457,
-98.07038879394531,
88.28533935546875,
50.6409912109375,
-180.7551727294922,
-158.21116638183594,
56.49467086791992,
55.30916976928711,
-2.2902579307556152,
107.9422378540039,
-6.6959991455078125,
88.25574493408203,
-15.161827087... |
[H+:37].[H+:53].[H:58]/[C-:36]=[N+:31](/[C:29](=[C:24]1[C:25](=[C:26]([C-:21]([C:22](=[C:23]1[H:59])[H:60])/[O+:20]=[C:13](\[H:61])/[C:10]([H:11])([H:12])[C:8]([H:9])([H:62])[N:7]([C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:68])[H:69])[C:15]([H:16])([H:17])[C-:14]([H:18])[H:19])[H:27])[... | [
-10.048493385314941,
-1.769474983215332,
0.14814600348472595,
-10.072160720825195,
-0.3851169943809509,
0.18119299411773682,
-8.887049674987793,
0.4388979971408844,
-0.0881510004401207,
-7.947821140289307,
0.20625199377536774,
1.038282036781311,
-6.800909996032715,
0.9739900231361389,
0.... | [
-869024.1875
] | [
8.140963554382324,
18.73104476928711,
-69.93293762207031,
-20.92100715637207,
27.623428344726562,
13.022862434387207,
-25.0299072265625,
-182.0582275390625,
24.391460418701172,
-78.5444107055664,
32.91616439819336,
52.732749938964844,
-456.02471923828125,
350.8511657714844,
473.225860595... |
[H+:11].[H+:25].[H:26][C-:24]=[C:21]([H:22])[H:23].[H:60][c:55]1[c:56]([c:57]([c:52]([c:53]([c:54]1[H:61])[H:62])[C:51]([H:63])([H:64])[N+:44](=[C:45]([H:46])[H:47])[C:43]([H:65])([H:66])[C:41]([H:42])([H:67])[N+:40](=[C:48]([H:49])[H:50])[C-:38]([C:16]2=[C:15]([C@:14]([C:34]([C@:18]([O:17]2)([H:37])[O+:19]=[C:20]([H:3... | [
4.332858085632324,
1.5304499864578247,
-1.2837790250778198,
5.286027908325195,
1.8144049644470215,
-1.9838709831237793,
3.7317540645599365,
1.0915570259094238,
-2.026669979095459,
4.679376125335693,
0.8209419846534729,
-0.6192499995231628,
3.658108949661255,
2.5890979766845703,
-0.900852... | [
-869050.5625
] | [
121.65791320800781,
-102.83963012695312,
-151.3114776611328,
-43.13288116455078,
-4.877176284790039,
39.74470520019531,
-17.795106887817383,
-40.13972091674805,
-25.38724136352539,
8.671246528625488,
-25.85539436340332,
35.7781982421875,
-89.43013763427734,
263.4079284667969,
202.6200256... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-5.811947822570801,
-0.35672900080680847,
-1.952388048171997,
-4.874685764312744,
0.8436560034751892,
-2.0110580921173096,
-4.1122941970825195,
1.0686930418014526,
-0.7031289935112,
-3.141695022583008,
-0.048604000359773636,
-0.3707360029220581,
-2.3985910415649414,
-0.1969520002603531,
... | [
-823397.6875
] | [
3.0494384765625,
4.539875507354736,
-2.7277133464813232,
-0.12062883377075195,
-2.892563819885254,
6.050657749176025,
-2.6768083572387695,
4.877003192901611,
-5.4390459060668945,
5.569316387176514,
9.804274559020996,
15.648269653320312,
2.7338368892669678,
-1.5990725755691528,
-1.4329591... |
[H:37][C:3]1=[N+:4]=[C:5]([C:6](=[S:7])[N:2]1[C:1]([H:38])([H:39])[H:40])[N+:34](=[O:35])[O-:36].[H:32][C-:8]([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]1[C:18]([C:17]([C:16]([C:15]([C:14]1([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11] | [
-3.374305009841919,
-2.8733270168304443,
0.5376359820365906,
-3.433522939682007,
-1.4625970125198364,
0.32832100987434387,
-4.58738899230957,
-0.6596109867095947,
0.4088769853115082,
-4.5076141357421875,
0.4917469918727875,
0.27326500415802,
-3.2008910179138184,
0.5163580179214478,
-0.03... | [
-823045.875
] | [
-52.15583419799805,
-23.43756866455078,
52.575462341308594,
-302.0127258300781,
-185.63169860839844,
74.63619995117188,
-213.50791931152344,
-317.6585693359375,
47.771419525146484,
12.210753440856934,
184.81895446777344,
-47.004940032958984,
24.335485458374023,
211.39889526367188,
4.0630... |
[H+:31].[H:32][C-:13]1[N:12]=[C:11]([N:16]([C:15]([N:14]1[C:20]([H:29])([H:30])[C:21]2=[C:22]([C:23](=[C:24]([O:25]2)[H:26])[H:27])[H:28])([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40] | [
-0.0716869980096817,
-3.333362102508545,
-0.6395080089569092,
1.3314330577850342,
-3.465532064437866,
0.05789300054311752,
1.9231419563293457,
-2.0079140663146973,
0.4343140125274658,
2.2648980617523193,
-1.3011590242385864,
-0.7525209784507751,
1.4161030054092407,
-1.0079020261764526,
-... | [
-823060.6875
] | [
-12.15027141571045,
86.60987854003906,
1.6882308721542358,
-193.6887969970703,
189.05718994140625,
48.83282470703125,
-183.78488159179688,
-102.03423309326172,
45.552791595458984,
-57.27299499511719,
56.64223098754883,
11.945816040039062,
17.73880386352539,
7.195532321929932,
31.61475563... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-0.773597002029419,
-2.1819870471954346,
1.6881840229034424,
0.2853020131587982,
-1.9180259704589844,
0.7596349716186523,
0.7203789949417114,
-2.707642078399658,
-0.25661700963974,
1.7151600122451782,
-2.179478883743286,
-0.8978379964828491,
1.9765360355377197,
-0.9972599744796753,
-0.27... | [
-823348.5625
] | [
-8.530014991760254,
-0.8425779938697815,
9.950311660766602,
7.177650451660156,
6.304412841796875,
-6.25701904296875,
4.410450458526611,
0.7898007035255432,
-3.2160604000091553,
8.153305053710938,
-0.03755258023738861,
-9.23788070678711,
-34.76572036743164,
-25.583192825317383,
16.6692867... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:36])[O-:35] | [
-3.480191946029663,
-1.2549699544906616,
-1.6062510013580322,
-2.7084081172943115,
-0.13923700153827667,
-1.106971025466919,
-2.7608890533447266,
1.254852056503296,
-1.5433449745178223,
-2.170588970184326,
1.9205989837646484,
-0.7852960228919983,
-1.6661649942398071,
0.9906089901924133,
... | [
-823073.5625
] | [
-128.94479370117188,
186.07347106933594,
123.04869079589844,
-97.75755310058594,
-29.432174682617188,
-81.06063079833984,
-173.65879821777344,
-178.9580841064453,
-200.7787322998047,
123.78150177001953,
112.02762603759766,
121.12737274169922,
78.08293914794922,
109.92656707763672,
156.66... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-1.5822349786758423,
-3.1117429733276367,
-0.46015599370002747,
-2.1891250610351562,
-1.828253984451294,
-0.6694689989089966,
-2.9961299896240234,
-1.4702210426330566,
-1.7024229764938354,
-3.4088809490203857,
-0.24795199930667877,
-1.5995440483093262,
-2.864487886428833,
0.240568995475769... | [
-823348.0625
] | [
5.652388095855713,
-11.682245254516602,
3.932486057281494,
-0.45642369985580444,
12.199101448059082,
1.2678016424179077,
-3.123102903366089,
4.979077339172363,
-1.1589076519012451,
-5.407097339630127,
9.026880264282227,
-4.5126872062683105,
8.340568542480469,
-45.44517517089844,
-11.5649... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:36])[O-:35] | [
3.424643039703369,
0.2494879961013794,
1.7179689407348633,
2.3937020301818848,
0.8770560026168823,
0.9422450065612793,
1.8869279623031616,
2.127474069595337,
1.1129209995269775,
0.9808080196380615,
2.4146370887756348,
0.23265500366687775,
0.8810380101203918,
1.3250449895858765,
-0.572597... | [
-823352.6875
] | [
10.100309371948242,
-6.041272163391113,
5.617374420166016,
-9.880871772766113,
1.4873337745666504,
-5.197178363800049,
-1.8338603973388672,
1.4411473274230957,
-1.6248807907104492,
-8.805046081542969,
6.544068336486816,
-6.174007892608643,
33.12618637084961,
-0.6651068329811096,
33.77637... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:36])[O-:35] | [
-4.624320983886719,
-1.4329530000686646,
-0.7853389978408813,
-3.8547279834747314,
-0.24834099411964417,
-0.5359990000724792,
-4.269390106201172,
1.0404950380325317,
-0.6678450107574463,
-3.347088098526001,
1.8886350393295288,
-0.3437280058860779,
-2.272286891937256,
1.1489109992980957,
... | [
-823346.3125
] | [
-5.985450744628906,
-11.663237571716309,
-1.3376191854476929,
9.99681282043457,
7.169416904449463,
1.0134952068328857,
3.252295732498169,
4.535950660705566,
1.3849595785140991,
3.5816822052001953,
11.060622215270996,
0.9535768032073975,
-37.79248809814453,
-23.475984573364258,
-14.120645... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.510598182678223,
-2.061980962753296,
1.1729300022125244,
-4.025938987731934,
-1.0290030241012573,
0.1624940037727356,
-2.5431549549102783,
-1.2179909944534302,
-0.15466700494289398,
-2.0143280029296875,
-0.18654599785804749,
-1.1297839879989624,
-2.6942501068115234,
-0.00609799986705184... | [
-823397.0625
] | [
-0.03534458205103874,
4.300775051116943,
-4.953227996826172,
1.8274794816970825,
-5.2217864990234375,
4.0679521560668945,
-9.414861679077148,
1.935172200202942,
1.1921782493591309,
2.5656399726867676,
12.788649559020996,
12.09797477722168,
-1.1491293907165527,
2.9233808517456055,
-2.5766... |
[H+:22].[H:21][C-:17]1[C:16]([C:15]([C:14]([N:13]([C:18]1([H:19])[H:20])[C:12]([H:29])([H:30])[C@:9]([H:31])([C:8]([H:32])([H:33])/[S+:7]=[C:6]/2\[C-:5]([N:4]=[C:3]([N:2]2[C:1]([H:38])([H:39])[H:40])[H:37])[N+:34](=[O:35])[O-:36])[O:10][H:11])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24] | [
-1.8656760454177856,
-3.1426360607147217,
0.020591000095009804,
-2.3924219608306885,
-1.8657009601593018,
-0.14164799451828003,
-3.58807110786438,
-1.4708260297775269,
-0.7305480241775513,
-3.9851889610290527,
-0.3369010090827942,
-0.6313220262527466,
-2.984208106994629,
0.0933689996600151... | [
-823011.5625
] | [
-39.79536056518555,
-44.55160903930664,
57.64128494262695,
-124.08464813232422,
-28.878284454345703,
-52.98147201538086,
-93.86708068847656,
-320.65020751953125,
-124.56819915771484,
-131.91143798828125,
43.97039794921875,
-85.31481170654297,
96.00289916992188,
251.4838104248047,
158.655... |
[H:37][c:15]1[c:14]([c:19]([n:18][c:17]([n:16]1)[N:23]2[C:31]([C:29]([O:28][C:26]([C:24]2([H:25])[H:36])([H:27])[H:35])([H:30])[H:34])([H:32])[H:33])[N:20]([H:21])[H:22])[S:11](=[O:12])(=[O:13])[C:2]([C:3]([H:4])([H:5])[H:6])([C:7]([H:8])([H:9])[H:10])[C:1]([H:38])([H:39])[H:40] | [
-4.747498035430908,
-0.5951499938964844,
-1.025588035583496,
-3.2315800189971924,
-0.5916190147399902,
-1.0892829895019531,
-2.695751905441284,
0.3718610107898712,
-2.1283950805664062,
-1.6079779863357544,
0.3963269889354706,
-2.1073429584503174,
-3.0151009559631348,
0.0717099979519844,
... | [
-823425.125
] | [
-1.6743887662887573,
1.9438037872314453,
5.7268266677856445,
7.422281742095947,
4.659422874450684,
10.979080200195312,
0.5611186623573303,
2.299011707305908,
0.7515046000480652,
2.2148029804229736,
0.48822149634361267,
-1.928379774093628,
-0.9478741884231567,
-1.9119372367858887,
-1.0005... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-5.686695098876953,
-0.5136560201644897,
-0.06761100143194199,
-4.66420316696167,
0.37971100211143494,
0.6264839768409729,
-3.7295870780944824,
1.0915000438690186,
-0.3512980043888092,
-2.9151289463043213,
0.1518940031528473,
-1.2157570123672485,
-2.190680980682373,
0.6946039795875549,
-... | [
-823394.1875
] | [
3.4667775630950928,
2.152024507522583,
4.939764022827148,
-4.178057670593262,
2.782294273376465,
-4.498682498931885,
-4.149459362030029,
0.2881355285644531,
7.924954414367676,
8.363031387329102,
-2.1559994220733643,
10.783105850219727,
0.44511690735816956,
-0.7405132055282593,
-1.7916036... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-1.6557159423828125,
-3.0334129333496094,
-1.0261260271072388,
-2.107388973236084,
-1.9912879467010498,
-0.14977799355983734,
-2.6437110900878906,
-2.1389238834381104,
1.0911489725112915,
-2.984462022781372,
-1.0051840543746948,
1.6177090406417847,
-2.6893510818481445,
-0.05626999959349632... | [
-823351.8125
] | [
3.29870867729187,
-8.307945251464844,
-9.128815650939941,
-0.5997052788734436,
10.206433296203613,
5.612532615661621,
-1.2598791122436523,
3.7494332790374756,
2.2245516777038574,
-4.411893367767334,
7.306589126586914,
9.15198040008545,
8.874892234802246,
-43.93104934692383,
-11.354095458... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.683070182800293,
-1.9209109544754028,
-0.28682398796081543,
-3.2923800945281982,
-2.037031888961792,
0.43264299631118774,
-2.6164519786834717,
-0.5809580087661743,
0.6488140225410461,
-2.1743509769439697,
-0.07035399973392487,
-0.6126700043678284,
-2.9628190994262695,
-0.086213998496532... | [
-823021.5
] | [
-14.17201042175293,
74.19992065429688,
-10.293289184570312,
-210.40858459472656,
230.18502807617188,
43.93852233886719,
-173.86268615722656,
-94.0132827758789,
34.931331634521484,
-87.30189514160156,
40.186649322509766,
-17.089017868041992,
33.22649002075195,
18.146656036376953,
52.39328... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-3.3476219177246094,
-3.360434055328369,
0.23592999577522278,
-2.867669105529785,
-2.157486915588379,
0.9900580048561096,
-2.5008459091186523,
-0.8580769896507263,
0.08962099999189377,
-2.23797607421875,
0.23694199323654175,
0.9077950119972229,
-1.3479729890823364,
-0.029254000633955002,
... | [
-822973.8125
] | [
-152.99952697753906,
100.09122467041016,
26.21049690246582,
-106.21727752685547,
70.99948120117188,
-31.00604248046875,
-204.49673461914062,
-131.9883270263672,
-20.76694107055664,
-93.17887115478516,
-10.755537033081055,
112.95714569091797,
50.35987854003906,
11.295292854309082,
45.4638... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
4.086511135101318,
1.1513910293579102,
1.7197710275650024,
3.340826988220215,
0.06902900338172913,
1.1460260152816772,
3.3313469886779785,
-1.229225993156433,
1.5497859716415405,
2.531196117401123,
-1.9565290212631226,
0.8385220170021057,
1.9966800212860107,
-1.1267549991607666,
-0.09773... | [
-823349.625
] | [
4.844677925109863,
10.266873359680176,
3.2681334018707275,
-7.600078582763672,
-3.8076772689819336,
-7.774513244628906,
-3.270557165145874,
-5.668912410736084,
-1.3233240842819214,
-5.1335554122924805,
-9.640872955322266,
-1.5471644401550293,
34.81064987182617,
18.067012786865234,
27.381... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
1.2883440256118774,
2.3938329219818115,
2.0729339122772217,
1.8454469442367554,
1.7569409608840942,
0.9146590232849121,
2.526762008666992,
2.3476319313049316,
-0.10441099852323532,
2.9149270057678223,
1.4940099716186523,
-0.9985700249671936,
2.4995229244232178,
0.27664899826049805,
-0.55... | [
-823348.75
] | [
-4.452864646911621,
4.058078765869141,
10.792861938476562,
1.505801796913147,
-7.809154510498047,
-8.691293716430664,
1.2238467931747437,
-2.3651058673858643,
-3.273928642272949,
5.5394158363342285,
-3.8170571327209473,
-11.045762062072754,
-11.180761337280273,
36.336360931396484,
27.788... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-5.519157886505127,
-2.4387478828430176,
-0.9012609720230103,
-4.900301933288574,
-1.1202889680862427,
-0.45323100686073303,
-3.714261054992676,
-0.7315260171890259,
-1.3333489894866943,
-3.056036949157715,
0.5465530157089233,
-0.8531380295753479,
-3.763278007507324,
1.361814022064209,
-... | [
-823397.3125
] | [
0.9614980816841125,
5.611522197723389,
3.2205286026000977,
1.2678110599517822,
-6.02740478515625,
-6.1487226486206055,
-5.596114635467529,
-1.923795461654663,
4.311852931976318,
7.142840385437012,
-7.863622665405273,
11.708820343017578,
-0.3876104950904846,
3.523386240005493,
1.097932696... |
[H+:34].[H:26]/[C-:24]=[C:23](\[H:27])/[C+:22]([H:28])[C:21](=[O:25])[C:20]([H:29])([H:30])[N:14]1[C:13]([N:12]=[C:11]([N:16]([C:15]1([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C-:3]([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32] | [
-3.6077210903167725,
-1.421834945678711,
-1.8421720266342163,
-4.039173126220703,
-0.8463280200958252,
-0.6276299953460693,
-3.2100470066070557,
-1.1461540460586548,
0.5735170245170593,
-1.870885968208313,
-0.8068730235099792,
0.49321699142456055,
-1.3709540367126465,
-1.3645720481872559,
... | [
-823050.4375
] | [
-74.29448699951172,
-45.68187713623047,
-67.90007781982422,
-123.22843933105469,
95.85745239257812,
39.608314514160156,
-184.6336212158203,
-137.61424255371094,
43.22411346435547,
85.76377868652344,
-47.3439826965332,
9.821252822875977,
-15.795419692993164,
51.81916427612305,
62.22352218... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N-:14][C:15]([H:18])([H:19])[N:16]([H:17])[C:11](=[N+:12]=[C:13]([H:31])[H:32])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])[H:26] | [
2.8016369342803955,
3.7705869674682617,
-0.1350560039281845,
3.138835906982422,
2.2928171157836914,
-0.5562049746513367,
1.8661659955978394,
1.719648003578186,
-1.0744260549545288,
1.9799410104751587,
0.11658500134944916,
-1.308853030204773,
2.8121190071105957,
-0.22881299257278442,
-2.0... | [
-823088.625
] | [
-7.134927272796631,
-64.23473358154297,
37.44349670410156,
-47.55763626098633,
92.49076843261719,
-83.2662124633789,
-100.30036163330078,
-115.0440673828125,
43.40055465698242,
-26.282947540283203,
-34.3087272644043,
11.372640609741211,
-31.955020904541016,
14.277609825134277,
42.1487884... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.234825134277344,
-2.678278923034668,
-0.3161830008029938,
-4.31361722946167,
-1.1687740087509155,
-0.5054069757461548,
-2.997807025909424,
-0.4894689917564392,
-0.12243399769067764,
-3.0357089042663574,
1.0093590021133423,
-0.32989999651908875,
-3.8109679222106934,
1.4884029626846313,
... | [
-823394.3125
] | [
-2.502329111099243,
5.4470367431640625,
-1.461836338043213,
6.072267055511475,
-0.04990409314632416,
2.201809883117676,
-8.979256629943848,
-5.9035139083862305,
-2.9942586421966553,
21.150949478149414,
-1.713088035583496,
6.206600189208984,
0.9354562759399414,
4.3798441886901855,
1.58347... |
[H:37][C:3]1=[N+:4]=[C:5]([C:6](=[N+:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N-:13][C:18]([H:19])([H:20])[C:17]([H:21])([H:22])[C:16]([H:23])([H:24])[C:15]([H:25])([H:26])[C-:14]([H:27])[H:28])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-3.9361629486083984,
-0.8760619759559631,
-1.6412750482559204,
-2.968777894973755,
0.13496600091457367,
-1.2120959758758545,
-2.7254369258880615,
1.4649419784545898,
-1.764564037322998,
-1.9803149700164795,
2.0241360664367676,
-1.0625289678573608,
-1.6804829835891724,
1.0917919874191284,
... | [
-823078.0625
] | [
-102.17880249023438,
86.30369567871094,
-5.250311374664307,
-107.26554870605469,
-43.092952728271484,
-70.14795684814453,
-204.89999389648438,
-156.9436492919922,
-183.7315216064453,
155.15362548828125,
99.0627212524414,
115.07300567626953,
90.0972671508789,
84.87881469726562,
150.117355... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-1.2736539840698242,
-2.5383729934692383,
1.8988159894943237,
-1.8707859516143799,
-1.824341058731079,
0.8073660135269165,
-2.6056480407714844,
-2.3424570560455322,
-0.21390900015830994,
-3.018902063369751,
-1.4306739568710327,
-1.036553978919983,
-2.5656039714813232,
-0.24798600375652313,... | [
-823348.5
] | [
4.813055515289307,
-4.711123466491699,
10.249990463256836,
-1.8167062997817993,
8.195449829101562,
-8.032369613647461,
-1.4600871801376343,
2.621222972869873,
-3.1296472549438477,
-5.940805912017822,
4.4878997802734375,
-10.491813659667969,
11.706157684326172,
-38.18998336791992,
24.9854... |
[H+:31].[H:32][C-:13]1[N:12]=[C:11]([N:16]([C:15]([N:14]1[C:20]([H:29])([H:30])[C:21]2=[C:22]([C:23](=[C:24]([O:25]2)[H:26])[H:27])[H:28])([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40] | [
-5.150710105895996,
-1.361320972442627,
0.9969990253448486,
-4.214921951293945,
-2.546998977661133,
0.4172469973564148,
-3.2312610149383545,
-2.063325881958008,
-0.7171270251274109,
-2.22756290435791,
-1.255357027053833,
-0.25547900795936584,
-1.396960973739624,
-1.447314977645874,
-1.04... | [
-822990.125
] | [
-69.1235122680664,
-5.372110843658447,
-2.697760581970215,
-135.857666015625,
206.02572631835938,
-165.49697875976562,
-168.53604125976562,
-171.0095977783203,
-31.3174991607666,
87.16096496582031,
24.956132888793945,
39.43187713623047,
-12.786447525024414,
38.778987884521484,
45.4068565... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-0.418846994638443,
-3.5930240154266357,
0.9332020282745361,
1.0475189685821533,
-3.211883068084717,
1.0944550037384033,
1.3718290328979492,
-1.9049359560012817,
0.36777201294898987,
2.830444097518921,
-1.5241940021514893,
0.4930649995803833,
3.4892818927764893,
-2.2805490493774414,
0.07... | [
-823398.75
] | [
5.923654079437256,
-0.1565888524055481,
2.247140407562256,
-1.80764901638031,
5.000984191894531,
-3.2852210998535156,
-2.546665668487549,
-7.15440559387207,
4.6273512840271,
-1.8681151866912842,
16.029882431030273,
-13.245054244995117,
3.1954710483551025,
-0.766447126865387,
-1.590749263... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
5.036657810211182,
2.1532320976257324,
-0.19259199500083923,
5.399844169616699,
0.6837999820709229,
-0.3763450086116791,
4.573929786682129,
-0.015585999935865402,
-1.4568710327148438,
3.0850839614868164,
0.006271999794989824,
-1.1679329872131348,
2.5221080780029297,
-0.5706009864807129,
... | [
-823395.9375
] | [
2.2996721267700195,
-5.188930034637451,
0.8385818004608154,
0.22994019091129303,
3.2774505615234375,
-4.617843151092529,
6.652587413787842,
-0.8282331228256226,
5.562817096710205,
1.2673782110214233,
-8.499905586242676,
12.564528465270996,
-2.664731979370117,
-0.5245835185050964,
-0.8962... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-3.884192943572998,
-2.3485360145568848,
-0.20478299260139465,
-2.5896480083465576,
-2.8989510536193848,
0.48575299978256226,
-1.3385770320892334,
-1.9231630563735962,
0.32739800214767456,
-1.5883170366287231,
-0.6794160008430481,
0.9716640114784241,
-0.6463189721107483,
-0.401055991649627... | [
-823024.875
] | [
-34.47617721557617,
39.60084915161133,
-12.697885513305664,
-70.73789978027344,
332.1573181152344,
7.106627941131592,
-99.03649139404297,
-131.26966857910156,
-8.53838062286377,
-125.91534423828125,
-17.0993595123291,
73.96829223632812,
87.92975616455078,
71.38085174560547,
30.5405826568... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
5.891142845153809,
0.9799960255622864,
-1.4930800199508667,
4.716019153594971,
1.7068090438842773,
-0.850242018699646,
3.835900068283081,
0.7881590127944946,
0.003413999918848276,
3.0765490531921387,
-0.2387789934873581,
-0.8105829954147339,
3.732222080230713,
-0.8618940114974976,
-1.411... | [
-823398.25
] | [
-3.8982834815979004,
4.288070201873779,
0.9357444047927856,
-0.1594288945198059,
-5.557541370391846,
2.08830189704895,
3.870696544647217,
7.94385290145874,
-0.6032200455665588,
-6.4448676109313965,
-8.769122123718262,
16.371566772460938,
0.04165314882993698,
-3.9701147079467773,
-1.79475... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:36])[O-:35] | [
-2.811882972717285,
-3.181339979171753,
0.02317499928176403,
-3.106307029724121,
-1.7791930437088013,
0.09525500237941742,
-4.268187999725342,
-1.2064019441604614,
0.5105839967727661,
-4.21910285949707,
0.08349800109863281,
0.46035200357437134,
-2.98603892326355,
0.4039660096168518,
-0.0... | [
-823348.3125
] | [
4.905559062957764,
-11.427727699279785,
-1.0921589136123657,
3.7502076625823975,
11.419657707214355,
-1.4667242765426636,
-1.2613970041275024,
8.279705047607422,
0.33705422282218933,
-6.718327045440674,
7.15108060836792,
2.2986559867858887,
-10.39987564086914,
-45.16617965698242,
4.55954... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
9.844037055969238,
0.02661599963903427,
-0.14798499643802643,
8.850078582763672,
0.8751050233840942,
-0.46772000193595886,
8.177705764770508,
1.3842910528182983,
0.6669269800186157,
7.369192123413086,
0.12341500073671341,
1.4332900047302246,
6.713314056396484,
-1.0358569622039795,
0.3583... | [
-869038.5
] | [
16.905691146850586,
-44.939998626708984,
58.77112579345703,
-63.89058303833008,
57.94767379760742,
14.249717712402344,
-96.89006042480469,
-134.60464477539062,
-41.57524108886719,
-9.690418243408203,
23.71841812133789,
-63.64506530761719,
-71.11780548095703,
347.8305358886719,
118.621574... |
[H+:29].[H:37][C:3]1=[N+:4]=[C:5]([C:6](=[S:7])[N:2]1[C:1]([H:38])([H:39])[H:40])[N:34]([O-:35])[O-:36].[H:32][C-:8]([H:33])[C@@:9]([H:31])([C:12](=[N+:13]1[C:18]([C:17]([C:16]([C:15]([C:14]1([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[H:30])[O:10][H:11] | [
-1.1856820583343506,
-3.0724830627441406,
0.6619250178337097,
-1.9683430194854736,
-2.0646510124206543,
0.08478099852800369,
-3.081723928451538,
-2.1372408866882324,
-0.6905750036239624,
-3.767003059387207,
-1.1374739408493042,
-0.9732310175895691,
-3.053255081176758,
-0.31401801109313965,... | [
-822984.25
] | [
-18.762149810791016,
16.086299896240234,
98.24932098388672,
-99.24067687988281,
5.358468055725098,
-28.520145416259766,
-53.92105484008789,
-290.18603515625,
-69.6341323852539,
-133.30882263183594,
-109.13770294189453,
-120.34159088134766,
133.797119140625,
290.0692138671875,
177.1245422... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-5.094820976257324,
-2.7879390716552734,
-0.10261800140142441,
-5.043790817260742,
-1.3054660558700562,
0.11230000108480453,
-3.6920459270477295,
-0.534466028213501,
-0.1904350072145462,
-3.8196609020233154,
0.8273869752883911,
0.09893199801445007,
-4.060531139373779,
0.9080150127410889,
... | [
-823057.3125
] | [
-169.3631134033203,
87.74834442138672,
189.97682189941406,
-89.21922302246094,
95.54832458496094,
7.931841850280762,
-78.7829818725586,
-174.44346618652344,
-38.37867736816406,
-44.03352355957031,
3.922323703765869,
-96.07307434082031,
-47.7168083190918,
17.574941635131836,
163.902145385... |
[H+:29].[H:37][C:3]1=[N:4][C-:5](/[C:6](=[S+:7]\[C:8]([H:32])([H:33])[C@@:9]([H:31])(/[C:12](=[N:13]/[C:18]([H:19])([H:20])[C:17]([H:21])([H:22])[C:16]([H:23])([H:24])[C:15]([H:25])([H:26])[C-:14]([H:27])[H:28])/[H:30])[O:10][H:11])/[N:2]1[C:1]([H:38])([H:39])[H:40])[N+:34](=[O:36])[O-:35] | [
0.5175639986991882,
3.1529901027679443,
0.02729099988937378,
1.6285940408706665,
2.1445600986480713,
0.14760500192642212,
2.772351026535034,
2.3668220043182373,
0.8580459952354431,
3.390700101852417,
1.1684950590133667,
0.828199028968811,
2.7010300159454346,
0.14855599403381348,
-0.10342... | [
-823027.875
] | [
-51.22174835205078,
-91.28795623779297,
149.8235626220703,
-112.30207061767578,
3.8884317874908447,
-21.468618392944336,
-52.61156463623047,
-348.4884033203125,
-151.7788543701172,
15.600387573242188,
-5.193948268890381,
-22.10296058654785,
-89.24959564208984,
313.5970764160156,
189.5964... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:36])[O-:35] | [
1.5036410093307495,
-3.11216402053833,
0.4320240020751953,
2.125091075897217,
-1.839553952217102,
0.6641250252723694,
2.909087896347046,
-1.4989089965820312,
1.720386028289795,
3.345428943634033,
-0.2833290100097656,
1.6340219974517822,
2.8417301177978516,
0.21794599294662476,
0.47612899... | [
-823348.25
] | [
-5.659543037414551,
-11.62236213684082,
-4.1290974617004395,
0.769631028175354,
12.151575088500977,
-1.0162854194641113,
3.0155892372131348,
4.761133193969727,
1.2679438591003418,
5.471437454223633,
9.160807609558105,
4.527224063873291,
-9.374602317810059,
-45.429412841796875,
11.0046739... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
6.536090850830078,
-1.123623013496399,
-1.1511160135269165,
5.215766906738281,
-1.1173290014266968,
-0.6944289803504944,
5.08046817779541,
-0.03999299928545952,
0.4474579989910126,
3.550107955932617,
-0.09191600233316422,
0.9572089910507202,
3.4244589805603027,
0.41961199045181274,
1.690... | [
-822999
] | [
-10.421507835388184,
46.78996276855469,
-29.890356063842773,
-100.78025817871094,
175.66929626464844,
-47.07612228393555,
-147.11192321777344,
-391.6121826171875,
106.04695892333984,
12.99146842956543,
-184.60594177246094,
-169.4170379638672,
-27.879106521606445,
146.65158081054688,
209.... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-3.235443115234375,
-1.1040220260620117,
-1.600553035736084,
-2.0064940452575684,
-1.4549390077590942,
-0.9481040239334106,
-1.130849003791809,
-2.431344985961914,
-1.3067489862442017,
-0.11068399995565414,
-2.4943621158599854,
-0.5102260112762451,
-0.30974701046943665,
-1.534777045249939,... | [
-823353.5
] | [
-12.038705825805664,
3.555614471435547,
-4.723604202270508,
10.505537033081055,
1.0618457794189453,
5.486644744873047,
2.3798656463623047,
-0.8029052019119263,
1.1777788400650024,
11.750005722045898,
-3.7218167781829834,
4.657898902893066,
-34.97039794921875,
-6.478384494781494,
-33.1396... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-0.5708400011062622,
-2.6648991107940674,
1.6049929857254028,
0.5530290007591248,
-2.189764976501465,
0.6348099708557129,
1.1512019634246826,
-2.761086940765381,
-0.41241198778152466,
1.9552220106124878,
-2.1753909587860107,
-1.0012240409851074,
1.9690879583358765,
-1.1320140361785889,
-... | [
-823024.875
] | [
-27.257644653320312,
64.18750762939453,
-57.156551361083984,
-145.6591033935547,
-143.42544555664062,
80.94308471679688,
-237.82760620117188,
-362.8681640625,
46.77200698852539,
161.5970458984375,
-76.19618225097656,
-233.55438232421875,
-0.2380203753709793,
357.698486328125,
227.7530822... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-6.037930011749268,
-0.11008399724960327,
1.1720199584960938,
-5.224041938781738,
0.8456609845161438,
0.14220699667930603,
-3.916896104812622,
1.5065460205078125,
0.6939420104026794,
-3.011945962905884,
0.30161699652671814,
1.0302220582962036,
-3.408637046813965,
-0.5383729934692383,
1.6... | [
-823028
] | [
-136.77676391601562,
273.3128967285156,
-4.472651481628418,
-88.55357360839844,
47.87586975097656,
-31.476289749145508,
-122.12947082519531,
-224.96630859375,
144.2254638671875,
-89.94999694824219,
-25.819616317749023,
3.053722858428955,
-10.29171085357666,
34.29001235961914,
26.22156143... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-6.0014967918396,
-0.3703950047492981,
-0.4996829926967621,
-4.757320880889893,
-1.0177030563354492,
0.09921199828386307,
-3.5770039558410645,
-1.049118995666504,
-0.8743029832839966,
-3.0291121006011963,
0.32498899102211,
-1.209367036819458,
-3.7938640117645264,
0.9971820116043091,
-1.5... | [
-823397.75
] | [
4.287917137145996,
-1.9661802053451538,
4.526302814483643,
-1.965399980545044,
-3.371912956237793,
-4.546794891357422,
-3.7593395709991455,
-3.0963613986968994,
6.297408103942871,
7.348581790924072,
2.588186025619507,
13.646559715270996,
-0.6050224900245667,
4.594610691070557,
-0.5043000... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-2.9315459728240967,
-2.9917240142822266,
1.31967294216156,
-3.5915749073028564,
-2.2965710163116455,
0.13436900079250336,
-2.7755239009857178,
-1.1167960166931152,
-0.4022569954395294,
-2.53021502494812,
-0.04582799971103668,
0.6398770213127136,
-1.7311320304870605,
-0.2932620048522949,
... | [
-823396.25
] | [
-4.952850818634033,
0.9660528302192688,
-4.323285102844238,
5.957158088684082,
2.3647537231445312,
1.1088529825210571,
-6.1611785888671875,
-6.937883377075195,
-2.4715356826782227,
5.376628875732422,
12.750732421875,
-14.404195785522461,
2.5231199264526367,
0.16541610658168793,
3.7355544... |
[H+:27].[H:26][C:24]1=[C-:23][C:22](=[C:21]([O:25]1)[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:28] | [
-3.6880691051483154,
-2.5652990341186523,
-0.6852229833602905,
-3.8084299564361572,
-2.400520086288452,
0.7239120006561279,
-2.869051933288574,
-1.2792350053787231,
1.3563729524612427,
-3.3698720932006836,
0.05100899934768677,
1.1535029411315918,
-2.8770151138305664,
0.5580080151557922,
... | [
-823029.9375
] | [
-43.2573356628418,
-25.546329498291016,
-32.554561614990234,
-95.24071502685547,
202.3751983642578,
-47.10116958618164,
-151.80226135253906,
-118.03158569335938,
78.7874755859375,
-192.99066162109375,
-128.65977478027344,
-31.814090728759766,
115.54827880859375,
155.01409912109375,
157.1... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
5.753856182098389,
1.5942449569702148,
0.11030600219964981,
4.273752212524414,
1.9011059999465942,
-0.09135899692773819,
3.3848929405212402,
1.2839479446411133,
0.9905359745025635,
3.3882439136505127,
-0.2328539937734604,
0.9891790151596069,
2.748821973800659,
-0.6415969729423523,
1.7664... | [
-823397.3125
] | [
-5.572442054748535,
1.3474152088165283,
-3.261204719543457,
1.7412868738174438,
2.7287497520446777,
5.184434413909912,
1.031669020652771,
5.469887733459473,
-5.623171806335449,
-8.614013671875,
-1.9918129444122314,
-12.914204597473145,
-0.262358158826828,
-1.7492140531539917,
1.297506451... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-3.8824429512023926,
-1.2923229932785034,
1.687859058380127,
-3.1102380752563477,
-1.756100058555603,
0.4578759968280792,
-3.4545369148254395,
-0.9689189791679382,
-0.807541012763977,
-3.2854909896850586,
0.5315870046615601,
-0.6702899932861328,
-3.902247905731201,
0.9442319869995117,
0.... | [
-823395
] | [
3.9051482677459717,
-2.7443599700927734,
-3.5375804901123047,
-5.253408908843994,
0.5821527242660522,
-0.37358224391937256,
1.8140203952789307,
-6.3813395500183105,
3.4404404163360596,
15.48594856262207,
-1.8052951097488403,
1.090163230895996,
-0.2060648649930954,
3.718717098236084,
2.26... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-5.7172532081604,
-2.304680109024048,
-0.7339800000190735,
-4.333134174346924,
-1.6694469451904297,
-0.7847520112991333,
-4.42041015625,
-0.14798100292682648,
-0.8853669762611389,
-3.0485119819641113,
0.4976609945297241,
-0.8764520287513733,
-3.1033689975738525,
1.575374960899353,
-1.001... | [
-823396.875
] | [
6.316333770751953,
0.6958290934562683,
-0.4856921434402466,
-8.318511962890625,
2.3491458892822266,
0.05717317387461662,
0.2981913089752197,
-7.7087178230285645,
1.569365382194519,
0.7584108114242554,
-2.6309289932250977,
14.668360710144043,
1.4793188571929932,
2.4777278900146484,
-0.284... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-1.1832820177078247,
-3.2281970977783203,
-0.02197200059890747,
-2.013140916824341,
-2.0701379776000977,
0.14463800191879272,
-3.2034339904785156,
-1.9982019662857056,
0.7995690107345581,
-3.7139439582824707,
-0.8096219897270203,
0.7597640156745911,
-2.851041078567505,
-0.05169700086116791... | [
-823349.4375
] | [
7.655754089355469,
-9.550851821899414,
-2.9654088020324707,
-2.069678783416748,
11.525317192077637,
0.36320629715919495,
-3.4764466285705566,
5.066343307495117,
0.4211704432964325,
-8.498780250549316,
6.963578701019287,
3.215242385864258,
11.112764358520508,
-45.36600875854492,
5.8045086... |
[H:37][C:3]1=[N+:2]([C:6](=[S:7])[C:5](=[N:4]1)[N+:34](=[O:35])[O-:36])[C:1]([H:38])([H:39])[H:40].[H:32][C-:8]([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]1[C:18]([C:17]([C:16]([C:15]([C:14]1([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11] | [
-0.8704220056533813,
-2.0603768825531006,
2.443347930908203,
-0.15999600291252136,
-1.96287202835083,
1.0607600212097168,
-0.4440450072288513,
-2.587825059890747,
-0.07524900138378143,
0.2092050015926361,
-2.395163059234619,
-1.0778809785842896,
1.0288209915161133,
-1.5815080404281616,
-... | [
-823004.9375
] | [
-124.4992904663086,
62.56603240966797,
-68.17909240722656,
-267.2083435058594,
-180.53704833984375,
137.1999053955078,
-250.29029846191406,
-216.76956176757812,
21.543270111083984,
-55.079586029052734,
-99.98715209960938,
-144.45558166503906,
127.63249969482422,
179.88722229003906,
202.5... |
[H+:27].[H:26][C:24]1=[C-:23][C:22](=[C:21]([O:25]1)[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:28] | [
-3.5764389038085938,
-3.5574259757995605,
0.054652001708745956,
-3.880579948425293,
-2.106086015701294,
0.11933399736881256,
-2.960973024368286,
-1.2790969610214233,
1.0826350450515747,
-3.330151081085205,
0.09032099694013596,
1.1253230571746826,
-2.736936092376709,
0.4568589925765991,
1... | [
-823033.375
] | [
-120.94081115722656,
34.730133056640625,
-43.32765579223633,
-88.89456939697266,
89.61166381835938,
-27.379331588745117,
-154.0056610107422,
-142.80856323242188,
49.786346435546875,
-191.5211181640625,
-76.16035461425781,
-9.178851127624512,
123.1498031616211,
110.27409362792969,
147.428... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-3.2279560565948486,
-2.8275530338287354,
0.06127500161528587,
-3.282960891723633,
-1.4040160179138184,
-0.10444299876689911,
-4.209890842437744,
-0.6857320070266724,
-0.7924289703369141,
-3.964219093322754,
0.5861870050430298,
-0.7696279883384705,
-2.8392930030822754,
0.7369329929351807,
... | [
-823349.1875
] | [
1.9471133947372437,
-12.777012825012207,
2.63796329498291,
3.9061548709869385,
11.447714805603027,
-0.8027617335319519,
0.012606463395059109,
5.295208930969238,
-0.407709002494812,
-2.1827657222747803,
11.462972640991211,
-3.062378168106079,
-16.79465675354004,
-44.52448272705078,
-5.339... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.241017818450928,
-2.2479488849639893,
0.5026749968528748,
-4.543892860412598,
-1.1176069974899292,
1.477200984954834,
-3.391819953918457,
-0.12187399715185165,
1.613558053970337,
-3.14764404296875,
0.7167119979858398,
0.3726769983768463,
-2.5557520389556885,
1.5979340076446533,
0.6055... | [
-823392.375
] | [
-3.6925246715545654,
1.9965312480926514,
3.693898916244507,
4.616676330566406,
-1.8524872064590454,
1.2576936483383179,
-5.555711269378662,
-4.8492112159729,
1.9897353649139404,
9.50549030303955,
-6.515895843505859,
-4.936060905456543,
-2.5110507011413574,
1.18161141872406,
0.32117131352... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-6.346796989440918,
-1.929885983467102,
-1.6295779943466187,
-4.968822956085205,
-2.315009117126465,
-1.1059329509735107,
-4.844412803649902,
-2.0536389350891113,
0.39368999004364014,
-3.500372886657715,
-2.5232720375061035,
0.973209023475647,
-2.3086330890655518,
-1.9081850051879883,
0.... | [
-2192909.5
] | [
5.226278781890869,
-2.0773379802703857,
-1.2711788415908813,
-4.570781707763672,
3.330718755722046,
5.26367712020874,
9.395355224609375,
-4.451516628265381,
-3.087759494781494,
-7.143736839294434,
0.7586432099342346,
1.2676142454147339,
3.355083703994751,
-1.3838626146316528,
-4.43342924... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-2.653686046600342,
-5.204403877258301,
0.1837339997291565,
-2.328125,
-3.724134922027588,
0.020059999078512192,
-2.8162031173706055,
-2.9103100299835205,
1.2172960042953491,
-2.338850975036621,
-1.4493260383605957,
1.2479690313339233,
-2.9466090202331543,
-0.5393369793891907,
0.29866701... | [
-2192903.25
] | [
2.321316957473755,
4.284193515777588,
-3.316511392593384,
-4.97628116607666,
-2.4845902919769287,
4.650957107543945,
7.911284446716309,
6.544637680053711,
-5.962719440460205,
-5.447422504425049,
-4.2755537033081055,
7.913118839263916,
-7.271395206451416,
-6.381692886352539,
-4.0696678161... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-5.407270908355713,
-4.058366775512695,
1.1371760368347168,
-4.842251777648926,
-2.660083055496216,
0.9198690056800842,
-4.644745826721191,
-2.3598339557647705,
-0.5652080178260803,
-4.156622886657715,
-0.9378939867019653,
-0.8347489833831787,
-2.7590808868408203,
-0.7877479791641235,
-0... | [
-2192908
] | [
2.5068447589874268,
4.858744144439697,
2.486077308654785,
-1.0862038135528564,
-3.826781988143921,
-5.901058197021484,
-0.19436556100845337,
8.554258346557617,
4.401817321777344,
-2.2356984615325928,
-4.3935227394104,
-3.5779778957366943,
0.4607151746749878,
-3.598639488220215,
4.7843208... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-5.709075927734375,
-0.20743399858474731,
2.512855052947998,
-4.487576961517334,
-1.0502439737319946,
2.1674869060516357,
-4.1824212074279785,
-1.014204978942871,
0.6731470227241516,
-2.953119993209839,
-1.8631750345230103,
0.3258509933948517,
-2.629228115081787,
-1.9522449970245361,
-1.... | [
-2192906.5
] | [
4.530030727386475,
-3.7926552295684814,
1.9536247253417969,
-3.607440710067749,
3.375964879989624,
-5.2447428703308105,
7.984005928039551,
-4.667812347412109,
4.887135028839111,
-6.51953125,
1.0614734888076782,
0.5763505101203918,
-2.8338892459869385,
-5.034727096557617,
-6.0555930137634... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-6.921024799346924,
-1.6773879528045654,
-0.9259679913520813,
-5.638623237609863,
-1.6748390197753906,
-0.1041409969329834,
-4.3990349769592285,
-1.5666580200195312,
-0.9881020188331604,
-3.1172900199890137,
-1.4791829586029053,
-0.16401900351047516,
-3.1336510181427,
-0.287339985370636,
... | [
-2192910.75
] | [
3.2328102588653564,
-1.1902986764907837,
4.904923439025879,
-1.292076587677002,
2.400571346282959,
-7.387655735015869,
1.622523307800293,
-2.701796054840088,
11.287130355834961,
0.7068204879760742,
-0.038126517087221146,
-7.812238693237305,
-4.396881103515625,
3.6436355113983154,
-1.2250... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-7.329611778259277,
-0.448062002658844,
1.4432770013809204,
-6.352835178375244,
-1.340232014656067,
0.6870740056037903,
-4.910036087036133,
-0.8754649758338928,
0.8619099855422974,
-3.9290390014648438,
-1.7686690092086792,
0.0909700021147728,
-2.5239579677581787,
-1.4648770093917847,
0.2... | [
-2192908.75
] | [
0.8791914582252502,
-4.830592632293701,
-3.62498140335083,
2.5151073932647705,
5.9060516357421875,
3.9693427085876465,
-0.5118288397789001,
-8.0867919921875,
-7.669858455657959,
-3.5386571884155273,
3.00482177734375,
5.862819194793701,
4.243251800537109,
-2.13961124420166,
2.379276275634... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
3.4692649841308594,
0.9697780013084412,
-2.118799924850464,
2.972994089126587,
-0.01261099986732006,
-1.1990890502929688,
3.253288984298706,
-1.3441259860992432,
-1.1789770126342773,
2.6512129306793213,
-1.959926962852478,
-0.21113699674606323,
1.9565370082855225,
-1.006234049797058,
0.4... | [
-823347.1875
] | [
3.9592833518981934,
9.719282150268555,
-6.423898696899414,
-6.9463701248168945,
-4.409318923950195,
8.385387420654297,
-2.0880684852600098,
-4.059948921203613,
3.743295431137085,
-2.5349996089935303,
-10.200705528259277,
5.854755401611328,
24.35686492919922,
15.042882919311523,
-36.54994... |
[H:37][C:3]1=[N+:4]=[C:5]([C:6](=[S:7])[N:2]1[C:1]([H:38])([H:39])[H:40])[N+:34](=[O:35])[O-:36].[H:32][C-:8]([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]1[C:18]([C:17]([C:16]([C:15]([C:14]1([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11] | [
0.009309000335633755,
-1.5587420463562012,
2.709444046020508,
0.9495760202407837,
-1.4697790145874023,
1.461055040359497,
1.486070990562439,
-2.394148111343384,
0.7182319760322571,
2.093679904937744,
-2.097440004348755,
-0.27647900581359863,
2.031912088394165,
-0.8821089863777161,
-0.346... | [
-823006.625
] | [
-44.68367385864258,
2.256281852722168,
-19.52377700805664,
-105.63539123535156,
-67.91107940673828,
152.54075622558594,
-76.21332550048828,
-269.2624816894531,
98.76156616210938,
76.81277465820312,
-110.70320892333984,
-114.66780090332031,
-74.96073150634766,
243.33360290527344,
111.3624... |
[H+:31].[H:32][C-:13]1[N:12]=[C:11]([N:16]([C:15]([N:14]1[C:20]([H:29])([H:30])[C:21]2=[C:22]([C:23](=[C:24]([O:25]2)[H:26])[H:27])[H:28])([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40] | [
1.8877450227737427,
3.0985679626464844,
1.4810529947280884,
2.4173829555511475,
1.6526509523391724,
1.6778719425201416,
3.2078239917755127,
1.1519839763641357,
0.4827370047569275,
2.220197916030884,
0.6202690005302429,
-0.6832460165023804,
2.664639949798584,
0.62192302942276,
-1.77507305... | [
-822964.375
] | [
42.57735061645508,
-3.7290916442871094,
76.44764709472656,
-194.83221435546875,
54.703365325927734,
-223.3246307373047,
-304.0730895996094,
-362.32586669921875,
123.1019287109375,
-38.832576751708984,
-8.1448335647583,
6.485479354858398,
-25.386266708374023,
0.3885437548160553,
53.638637... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-5.546914100646973,
-3.399772882461548,
1.3115789890289307,
-4.547084808349609,
-2.8563389778137207,
0.2991980016231537,
-3.2231860160827637,
-2.4765219688415527,
0.9569180011749268,
-2.2519819736480713,
-1.8506089448928833,
-0.04055299982428551,
-2.807291030883789,
-0.6251400113105774,
... | [
-2192908.25
] | [
2.230621814727783,
0.6448221802711487,
-5.533522605895996,
-0.2559144198894501,
0.7348153591156006,
7.943903923034668,
-0.38858407735824585,
-0.2553558945655823,
-11.758986473083496,
2.738096237182617,
-0.926536500453949,
7.771316051483154,
-4.911280632019043,
2.070462465286255,
2.502148... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-5.94512414932251,
-1.6712579727172852,
-2.0106101036071777,
-5.136490821838379,
-0.8479560017585754,
-1.0167850255966187,
-5.23578405380249,
0.6478729844093323,
-1.3045010566711426,
-4.376751899719238,
1.4675140380859375,
-0.346437007188797,
-2.9789628982543945,
1.117414951324463,
-0.49... | [
-2192906.5
] | [
2.5957906246185303,
1.0745958089828491,
5.059898376464844,
-2.4643874168395996,
2.0335171222686768,
-7.501296520233154,
4.452488899230957,
-2.645049810409546,
9.751479148864746,
-3.3831048011779785,
3.3647706508636475,
-4.713587760925293,
0.719634473323822,
5.046799659729004,
-7.30608892... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-2.7202210426330566,
-3.9633779525756836,
-0.46848800778388977,
-4.195345878601074,
-3.770565986633301,
-0.1425819993019104,
-4.452151775360107,
-2.6292591094970703,
0.8419650197029114,
-4.143102169036865,
-1.239678978919983,
0.28492000699043274,
-2.715667963027954,
-0.9909049868583679,
... | [
-2192903.25
] | [
-4.431948184967041,
-2.631934642791748,
-4.845914363861084,
3.3674068450927734,
1.343518614768982,
5.017677307128906,
-2.2061002254486084,
1.938401222229004,
-8.863993644714355,
-3.500554323196411,
-0.36782270669937134,
5.608942985534668,
2.811521291732788,
0.12458235770463943,
3.9702403... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-0.8618389964103699,
-2.108151912689209,
2.3227219581604004,
-0.21208100020885468,
-1.9655109643936157,
1.052348017692566,
-0.41711699962615967,
-2.7068490982055664,
-0.06850600242614746,
0.357356995344162,
-2.3488759994506836,
-1.0424749851226807,
1.13201904296875,
-1.341312050819397,
-... | [
-823351.375
] | [
-4.164764881134033,
0.34810012578964233,
11.026527404785156,
7.909409523010254,
5.570521354675293,
-6.76212215423584,
3.1649587154388428,
0.14986880123615265,
-6.71851921081543,
2.600006341934204,
-2.1093456745147705,
-10.879755020141602,
-30.063581466674805,
-18.24639129638672,
29.17673... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-4.394266128540039,
-4.842487812042236,
0.324770987033844,
-4.00449800491333,
-3.4723079204559326,
-0.21468299627304077,
-4.736760139465332,
-2.3464980125427246,
0.5113809704780579,
-4.303877830505371,
-0.9696239829063416,
0.015457999892532825,
-2.8890910148620605,
-0.7628210186958313,
0... | [
-2192909
] | [
2.2524125576019287,
3.7065374851226807,
-3.9489381313323975,
-3.4526093006134033,
-1.919969916343689,
6.712244987487793,
5.848483562469482,
2.9651479721069336,
-9.292736053466797,
-4.923711776733398,
-0.7668728232383728,
4.158667087554932,
1.451224446296692,
-1.4562689065933228,
3.287315... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-6.076670169830322,
-0.805184006690979,
-1.5535370111465454,
-5.5208420753479,
-0.6851940155029297,
-0.1393049955368042,
-4.906754016876221,
-1.986443042755127,
0.38041698932647705,
-3.6804940700531006,
-2.467884063720703,
-0.41378599405288696,
-2.562825918197632,
-1.5517090559005737,
-0... | [
-2192909
] | [
1.875335693359375,
2.725168466567993,
4.965419292449951,
-1.4938440322875977,
-5.243885517120361,
0.03851784020662308,
5.843624114990234,
3.525557518005371,
-2.4944076538085938,
-6.936074733734131,
-2.015007495880127,
2.4492719173431396,
1.0723735094070435,
3.6945784091949463,
-3.6779282... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-5.897754192352295,
-0.83924800157547,
-0.24014900624752045,
-4.48737096786499,
-1.3190549612045288,
0.2998329997062683,
-3.3214049339294434,
-1.2539459466934204,
-0.7206429839134216,
-3.0487329959869385,
-0.010604999959468842,
-1.262977957725525,
-3.9133400917053223,
0.34432899951934814,
... | [
-822974.25
] | [
-45.744083404541016,
-3.640998363494873,
2.7949352264404297,
-44.78068923950195,
79.57532501220703,
-174.82492065429688,
-141.1166229248047,
-192.1636505126953,
-4.840094566345215,
-103.23909759521484,
62.52288055419922,
73.35311126708984,
12.43367862701416,
12.838993072509766,
24.028717... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-5.540656089782715,
-0.9561179876327515,
-2.531266927719116,
-4.417411804199219,
0.07318700104951859,
-2.5056450366973877,
-4.163754940032959,
0.5944380164146423,
-1.094527006149292,
-3.013375997543335,
1.6086939573287964,
-1.0635689496994019,
-2.7454779148101807,
2.218118906021118,
0.22... | [
-2192909.5
] | [
4.204278469085693,
3.3416543006896973,
-3.1865715980529785,
-3.4545183181762695,
-1.6320371627807617,
6.084489345550537,
7.77862548828125,
3.3034281730651855,
-6.138210296630859,
-6.3384480476379395,
-1.8293672800064087,
-0.19687238335609436,
-2.990647792816162,
6.724109172821045,
3.7813... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-5.4307780265808105,
-3.285475015640259,
-0.890146017074585,
-5.1457390785217285,
-1.8174289464950562,
-0.5934569835662842,
-3.862539052963257,
-1.3064969778060913,
-1.2508389949798584,
-2.579514980316162,
-1.9920450448989868,
-0.7513070106506348,
-2.3243980407714844,
-1.9350509643554688,
... | [
-2192908.25
] | [
-0.7234682440757751,
5.232789993286133,
3.0532567501068115,
2.6477818489074707,
-0.5121561288833618,
-5.058399677276611,
2.0228114128112793,
-1.2248048782348633,
7.249699592590332,
-3.2879674434661865,
0.6181341409683228,
-6.0307207107543945,
-4.350336074829102,
-5.107289791107178,
6.118... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
0.2652359902858734,
2.7041521072387695,
-3.316066026687622,
1.5612330436706543,
2.8023829460144043,
-2.520348072052002,
1.7956130504608154,
1.5549700260162354,
-1.672652006149292,
3.0512499809265137,
1.6860610246658325,
-0.797639012336731,
3.39906907081604,
0.5265989899635315,
-0.0038300... | [
-2192909.25
] | [
5.321719169616699,
3.4107165336608887,
1.2793205976486206,
-3.6877872943878174,
-6.864457130432129,
0.7114416360855103,
4.708896636962891,
8.028403282165527,
2.5781943798065186,
-3.5497374534606934,
-2.6260149478912354,
-6.388284683227539,
4.913987636566162,
-5.736681938171387,
-0.972064... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-1.9054739475250244,
-2.6098759174346924,
1.409180998802185,
-2.122710943222046,
-1.1942479610443115,
1.3118009567260742,
-2.3159120082855225,
-0.3102189898490906,
2.3235890865325928,
-2.428339958190918,
0.9112669825553894,
1.8987369537353516,
-2.31050705909729,
0.8467490077018738,
0.548... | [
-823348.1875
] | [
2.578523874282837,
-14.847113609313965,
-1.104541301727295,
1.0156581401824951,
12.079071044921875,
-2.6384127140045166,
0.0028637577779591084,
2.6047115325927734,
-0.24768956005573273,
-1.166930913925171,
14.76141357421875,
-0.7537387013435364,
2.0558793544769287,
-41.28498077392578,
24... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:36])[O-:35] | [
4.2032551765441895,
2.1067819595336914,
-0.6486139893531799,
3.8105480670928955,
0.7775149941444397,
-0.2785019874572754,
4.627624988555908,
-0.2598150074481964,
0.04605000093579292,
3.9681448936462402,
-1.342453956604004,
0.3141840100288391,
2.6558539867401123,
-1.0320709943771362,
0.14... | [
-823350.8125
] | [
2.4591498374938965,
12.292006492614746,
-4.575878143310547,
-6.319834232330322,
-9.025053024291992,
4.867836952209473,
-1.6551263332366943,
-4.048153400421143,
0.8863193988800049,
-1.513902187347412,
-12.151020050048828,
3.448915481567383,
31.264904022216797,
35.1254997253418,
-7.5072765... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-4.000009059906006,
-0.875715970993042,
-3.1351380348205566,
-2.7719950675964355,
-0.6714540123939514,
-2.256680965423584,
-2.503237009048462,
-1.8502320051193237,
-1.3213560581207275,
-3.4698541164398193,
-1.8880610466003418,
-0.1334110051393509,
-3.377798080444336,
-0.6921939849853516,
... | [
-2192904.75
] | [
4.686249732971191,
1.9519670009613037,
2.204744815826416,
0.16410577297210693,
-4.674091339111328,
-1.532891869544983,
-2.550798177719116,
4.555178642272949,
1.0827375650405884,
5.387747287750244,
-4.795761585235596,
-3.8344993591308594,
-10.31505012512207,
-3.1431634426116943,
6.6347589... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
5.735857963562012,
0.8592230081558228,
-2.354387044906616,
5.393531799316406,
0.061381999403238297,
-1.1012959480285645,
5.3402180671691895,
0.918749988079071,
0.1645369976758957,
4.240296840667725,
1.9949849843978882,
0.1513189971446991,
2.8867859840393066,
1.5370440483093262,
-0.087181... | [
-2192909.75
] | [
-1.9272912740707397,
-4.737277984619141,
3.1175448894500732,
2.9212915897369385,
4.082150936126709,
2.3795039653778076,
-7.032459259033203,
-0.6327801942825317,
-2.1262969970703125,
6.992153644561768,
-0.8883922100067139,
0.7601432800292969,
-2.486309766769409,
-0.20845310389995575,
-5.0... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-6.906415939331055,
-2.2090859413146973,
-0.4739130139350891,
-6.408257007598877,
-0.9606680274009705,
0.24525099992752075,
-4.889774799346924,
-0.9233260154724121,
0.41729098558425903,
-4.146945953369141,
-0.7159280180931091,
-0.9034979939460754,
-2.7053070068359375,
-0.7611719965934753,
... | [
-2192908.25
] | [
0.07060378789901733,
5.410731792449951,
1.6782913208007812,
3.1185860633850098,
-2.9600772857666016,
1.7389602661132812,
-3.6337316036224365,
3.7105870246887207,
-6.341424465179443,
-2.0727617740631104,
-1.6839061975479126,
6.370764255523682,
3.51253342628479,
-3.245211601257324,
-6.2593... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:36])[O-:35] | [
-3.7606189250946045,
-2.038295030593872,
1.3889329433441162,
-3.2877390384674072,
-0.7126160264015198,
0.9299960136413574,
-3.8081839084625244,
0.5524619817733765,
1.372148036956787,
-3.3564679622650146,
1.4696359634399414,
0.8370230197906494,
-2.4646968841552734,
0.8480679988861084,
-0.... | [
-823046.625
] | [
-69.88082885742188,
24.370222091674805,
11.524702072143555,
-235.72256469726562,
-58.13267517089844,
252.28929138183594,
-138.18934631347656,
-206.7632293701172,
128.94984436035156,
122.35828399658203,
162.2803497314453,
-154.48338317871094,
-61.967674255371094,
95.44507598876953,
78.855... |
[H:37][C:3]1=[N+:4]=[C:5]([C:6](=[N+:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N-:13][C:18]([H:19])([H:20])[C:17]([H:21])([H:22])[C:16]([H:23])([H:24])[C:15]([H:25])([H:26])[C-:14]([H:27])[H:28])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-4.186929225921631,
-1.785856008529663,
0.3025979995727539,
-3.4345340728759766,
-0.516605019569397,
0.18265900015830994,
-3.9269590377807617,
0.7603200078010559,
0.6212760210037231,
-3.209070920944214,
1.6199779510498047,
0.4428749978542328,
-2.1432929039001465,
0.9483919739723206,
-0.2... | [
-823029.5625
] | [
-63.29621505737305,
12.760138511657715,
12.085306167602539,
-391.0820617675781,
-74.97239685058594,
177.40562438964844,
-272.1065368652344,
-229.904296875,
71.19042205810547,
202.738525390625,
193.3070831298828,
-85.16284942626953,
1.1745095252990723,
206.83560180664062,
51.1797294616699... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-3.708638906478882,
-0.14974400401115417,
2.1337831020355225,
-4.089688777923584,
-1.6126019954681396,
1.9374120235443115,
-4.314834117889404,
-2.0084049701690674,
0.47654199600219727,
-3.0802900791168213,
-1.8291840553283691,
-0.4110510051250458,
-3.1311919689178467,
-0.5571010112762451,
... | [
-2192909
] | [
-0.32380741834640503,
-6.285485744476318,
2.1444625854492188,
-2.7348804473876953,
1.8487626314163208,
-3.1761646270751953,
6.133648872375488,
-2.749316692352295,
4.000146865844727,
-3.474564790725708,
-2.705277681350708,
-0.20714159309864044,
-4.6227312088012695,
3.8586843013763428,
1.1... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-7.348419189453125,
-0.9279260039329529,
-1.3798669576644897,
-6.3350510597229,
-1.7015819549560547,
-0.5453010201454163,
-4.917547225952148,
-1.1724189519882202,
-0.7425310015678406,
-3.8995139598846436,
-1.9464759826660156,
0.1055700033903122,
-2.5106399059295654,
-1.582476019859314,
-... | [
-2192909.75
] | [
1.107780933380127,
-4.473611831665039,
4.015223026275635,
2.248753070831299,
5.6925835609436035,
-4.399001121520996,
-0.1461227983236313,
-7.45225191116333,
8.278487205505371,
-3.5998764038085938,
2.3102450370788574,
-6.157115936279297,
4.519548416137695,
-2.2111127376556396,
-2.12415051... |
[H+:27].[H+:30].[H:28][C-:14]1[C:15]([C:16]([C:17]([C:18]([N:13]1[C-:12]([H:29])[C@:9]([H:31])([C:8]([H:32])([H:33])/[S+:7]=[C:6]/2\[C:5](=[N+:34]([O-:35])[O-:36])[N:4]=[C:3]([N:2]2[C:1]([H:38])([H:39])[H:40])[H:37])[O:10][H:11])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26] | [
-4.171856880187988,
-1.052894949913025,
-1.0972709655761719,
-3.164630889892578,
0.02017500065267086,
-0.9268800020217896,
-3.045192003250122,
1.2862900495529175,
-1.6399550437927246,
-2.2173941135406494,
1.9282959699630737,
-1.1643320322036743,
-1.7225509881973267,
1.1174050569534302,
-... | [
-823095.1875
] | [
-106.80411529541016,
91.34435272216797,
-1.3975908756256104,
-150.22109985351562,
-54.26719284057617,
-80.14603424072266,
-268.8750305175781,
-187.706298828125,
-171.5692596435547,
192.65371704101562,
138.58738708496094,
80.92533874511719,
108.35630798339844,
70.65128326416016,
144.66104... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-3.863672971725464,
-3.363007068634033,
2.701716899871826,
-2.577291965484619,
-2.94063401222229,
2.001581907272339,
-2.6775360107421875,
-1.5785720348358154,
1.314937949180603,
-3.6463959217071533,
-1.5770490169525146,
0.12408100068569183,
-3.7340540885925293,
-0.32964399456977844,
-0.6... | [
-2192904.25
] | [
4.900055408477783,
-1.4772685766220093,
-2.5998058319091797,
-2.317537784576416,
5.173870086669922,
2.406485080718994,
1.6625839471817017,
-6.260599136352539,
-5.058181285858154,
0.1972542107105255,
1.6051831245422363,
8.150379180908203,
-4.2649617195129395,
6.273143768310547,
1.14175713... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
1.1454930305480957,
0.02419699914753437,
-2.752207040786743,
0.8428530097007751,
-1.434494972229004,
-3.0751419067382812,
0.5870680212974548,
-2.3122200965881348,
-1.8455849885940552,
1.8538490533828735,
-2.8653299808502197,
-1.162485957145691,
2.662682056427002,
-1.9798259735107422,
-0.... | [
-2192907.25
] | [
-0.04359552636742592,
-3.915940284729004,
-3.940340995788574,
-3.422811985015869,
1.2443863153457642,
4.629887580871582,
5.7205810546875,
-1.8651363849639893,
-2.309833526611328,
-6.9062371253967285,
-1.10419499874115,
-3.5464160442352295,
7.125095844268799,
4.935286521911621,
-1.6455069... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-2.5982658863067627,
-3.162276029586792,
0.20527400076389313,
-3.206545114517212,
-1.8813860416412354,
-0.011780999600887299,
-4.473763942718506,
-1.6367310285568237,
-0.43840500712394714,
-4.731093883514404,
-0.36919599771499634,
-0.5146510004997253,
-3.6034679412841797,
0.268730998039245... | [
-823349.9375
] | [
6.433160781860352,
-10.626118659973145,
3.0910370349884033,
-1.289912462234497,
11.011340141296387,
-2.788464069366455,
-1.3341375589370728,
4.464110851287842,
-0.29005300998687744,
-6.9554572105407715,
9.799004554748535,
-2.567397356033325,
1.1820869445800781,
-46.542720794677734,
-0.44... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
0.5269129872322083,
1.775246024131775,
2.385248899459839,
1.972641944885254,
2.1984729766845703,
2.14290189743042,
2.1206870079040527,
3.277261972427368,
1.0660840272903442,
1.7037229537963867,
2.8240890502929688,
-0.3310759961605072,
2.6470448970794678,
1.8674989938735962,
-0.8876900076... | [
-2192910
] | [
6.071305274963379,
-0.6516086459159851,
-1.6367757320404053,
-2.6776349544525146,
3.66092848777771,
-0.8132573962211609,
-0.6237466335296631,
-5.39427375793457,
-3.110799789428711,
-0.7331836819648743,
6.030515193939209,
-0.4434686005115509,
5.565129280090332,
-0.04466632008552551,
7.159... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-2.808293104171753,
-3.353827953338623,
2.5683820247650146,
-1.9668500423431396,
-2.179866075515747,
2.080718994140625,
-2.777729034423828,
-0.9004650115966797,
1.870028018951416,
-3.8916189670562744,
-1.0144720077514648,
0.8144959807395935,
-3.516453981399536,
-1.4531630277633667,
-0.51... | [
-2192905.75
] | [
5.359881401062012,
2.7101571559906006,
-2.173487901687622,
-4.147254943847656,
2.1505932807922363,
2.3668739795684814,
1.50947904586792,
-1.9451947212219238,
-5.818682670593262,
0.8811800479888916,
0.5874723196029663,
7.938464641571045,
0.08661474287509918,
-6.849740982055664,
-2.4857714... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
2.1681690216064453,
1.7859729528427124,
-2.579998016357422,
3.552056074142456,
2.1517701148986816,
-1.9309070110321045,
3.325303077697754,
3.163459062576294,
-0.745947003364563,
2.32682204246521,
2.439495086669922,
0.33600300550460815,
2.9493041038513184,
1.1778030395507812,
0.8674740195... | [
-2192502.75
] | [
-31.136323928833008,
-72.7801513671875,
27.048994064331055,
-111.77240753173828,
-58.50937271118164,
107.1829833984375,
-176.25245666503906,
-118.44637298583984,
-17.026161193847656,
78.67529296875,
-32.174583435058594,
-41.3241081237793,
-255.75779724121094,
366.38153076171875,
375.8224... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-6.905910015106201,
-3.1351799964904785,
0.045878998935222626,
-6.323400020599365,
-1.7489219903945923,
0.29405999183654785,
-4.798740863800049,
-1.773229956626892,
0.34244298934936523,
-4.216769218444824,
-0.3742560148239136,
0.5877699851989746,
-2.778542995452881,
-0.3150010108947754,
... | [
-2192906.25
] | [
-0.930218517780304,
5.996399402618408,
0.9126825928688049,
4.543421268463135,
-6.362029552459717,
-1.098117709159851,
-4.185098171234131,
10.614126205444336,
0.1967063695192337,
-0.3416469097137451,
-7.832072734832764,
1.642106056213379,
2.4991438388824463,
-5.019875526428223,
5.12005281... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-5.887454032897949,
-0.7734119892120361,
0.8560659885406494,
-5.886256217956543,
-0.012401999905705452,
-0.46598199009895325,
-4.596381187438965,
-0.22599700093269348,
-1.2664259672164917,
-3.510793924331665,
0.8176349997520447,
-0.9958270192146301,
-3.112126111984253,
0.8460400104522705,
... | [
-2192907.5
] | [
-2.991666316986084,
4.420749187469482,
-1.6649235486984253,
3.0547935962677,
-5.338006496429443,
-0.4481194019317627,
0.5283887982368469,
8.611757278442383,
-1.245490312576294,
-3.564131021499634,
-5.838099479675293,
-4.972546100616455,
-6.071643352508545,
2.913811206817627,
5.5585398674... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-5.689716815948486,
-2.499737024307251,
2.637392044067383,
-4.454629898071289,
-2.4240429401397705,
1.5336240530014038,
-4.296584129333496,
-0.9118549823760986,
0.9513310194015503,
-3.266613006591797,
-0.9419400095939636,
-0.06500200182199478,
-3.259982109069824,
0.23874600231647491,
-0.... | [
-2192464.5
] | [
-41.791465759277344,
18.984878540039062,
9.361944198608398,
-32.26945114135742,
70.95658874511719,
105.54913330078125,
-108.80647277832031,
-41.48933029174805,
109.32173919677734,
4.166656017303467,
104.82806396484375,
136.8455352783203,
-288.75189208984375,
101.61038208007812,
384.10943... |
[H:15][C:14]1=[C:13]([C:11](=[O:12])[N:10]([C:9](=[C:8]1[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:44])[C:17]([H:18])([H:19])[C:20]([H:42])([H:43])[N:21]([C:22]([H:31])([C:23]([H:24])([H:25])[H:26])[C:27]([H:28])([H:29])[H:30])[C:32]([H:33])([C:34]([H:35])([H:36])[H:37])[C:38]([H:39])([H:40])[H:41])[Br:16] | [
-4.053264141082764,
-4.174324035644531,
0.7171059846878052,
-5.0847649574279785,
-3.989737033843994,
1.0050970315933228,
-3.516948938369751,
-4.690621852874756,
1.5158419609069824,
-4.009178161621094,
-4.785585880279541,
-0.18650999665260315,
-3.4747109413146973,
-2.8996570110321045,
0.4... | [
-2192913.5
] | [
-0.14681650698184967,
-10.302262306213379,
0.6373337507247925,
1.2735990285873413,
0.09430834650993347,
-0.35697007179260254,
-1.6965209245681763,
0.7198348641395569,
-1.4894695281982422,
-0.6797813773155212,
0.9234166145324707,
2.0896644592285156,
0.15957830846309662,
9.7367525100708,
-... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-5.791790008544922,
-1.204699993133545,
-0.5662189722061157,
-4.851344108581543,
-0.33111700415611267,
-1.385043978691101,
-4.718324184417725,
1.0689610242843628,
-0.7925480008125305,
-3.62546706199646,
1.8736579418182373,
-1.497967004776001,
-2.3093879222869873,
1.3200069665908813,
-1.2... | [
-2192908.5
] | [
3.2399203777313232,
1.3908767700195312,
-5.872334003448486,
-2.573340654373169,
1.812925934791565,
6.072327613830566,
4.704101085662842,
-1.5908501148223877,
-9.71255874633789,
-4.97467565536499,
1.4687318801879883,
4.98828649520874,
5.491443634033203,
2.2879421710968018,
-6.706886291503... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
1.903691053390503,
1.843163013458252,
2.430586099624634,
3.3498919010162354,
1.6579790115356445,
1.9843050241470337,
3.8118250370025635,
0.20156799256801605,
2.0326969623565674,
3.0836660861968994,
-0.6814789772033691,
1.0230040550231934,
3.291141986846924,
-0.19102799892425537,
-0.32923... | [
-2192910.25
] | [
5.358798980712891,
0.7056429386138916,
-2.5057311058044434,
0.052139364182949066,
-2.1412394046783447,
3.685070514678955,
-4.026256084442139,
2.6166765689849854,
-5.566100597381592,
4.2550482749938965,
-0.7727936506271362,
5.867237567901611,
7.298290729522705,
0.6587817072868347,
-2.3953... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
5.831671237945557,
2.310415029525757,
-1.5243419408798218,
4.673327922821045,
1.3285139799118042,
-1.648453950881958,
4.406956195831299,
0.5994269847869873,
-0.3344219923019409,
3.2542150020599365,
-0.3925490081310272,
-0.45332300662994385,
2.9522290229797363,
-0.9729729890823364,
0.8446... | [
-2192910.75
] | [
-4.39560604095459,
-2.7186975479125977,
-3.422977924346924,
4.239123821258545,
-0.2220805585384369,
6.176513671875,
-7.571911811828613,
-1.8690365552902222,
-8.939515113830566,
5.093780994415283,
3.764799118041992,
1.500291347503662,
6.06549596786499,
-4.512336254119873,
3.30974388122558... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-6.535024166107178,
-0.296099990606308,
-1.5493719577789307,
-5.699938774108887,
0.13003399968147278,
-0.3480829894542694,
-5.0756611824035645,
-1.074882984161377,
0.35435399413108826,
-4.193667888641357,
-0.701233983039856,
1.5560369491577148,
-2.780829906463623,
-0.8700730204582214,
1.... | [
-2192907
] | [
2.2394466400146484,
4.527228832244873,
3.6730592250823975,
-2.159263849258423,
-7.15595817565918,
-2.460951089859009,
-0.8111893534660339,
8.99233627319336,
3.920042037963867,
-2.503190040588379,
-3.9668452739715576,
-2.129664659500122,
5.38517951965332,
-1.9511523246765137,
7.1139717102... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
5.29036808013916,
2.431804895401001,
0.3986319899559021,
4.1998419761657715,
3.3722939491271973,
0.8945620059967041,
2.944561004638672,
2.6407060623168945,
1.3708889484405518,
2.1156198978424072,
2.0262451171875,
0.24340899288654327,
2.775818109512329,
0.8782669901847839,
-0.345205992460... | [
-2192906.25
] | [
0.34528499841690063,
5.793627738952637,
-2.71296763420105,
0.16579201817512512,
-5.504854202270508,
3.5255870819091797,
-1.2510910034179688,
5.001086235046387,
-8.530658721923828,
-3.985365390777588,
-0.2532474994659424,
7.98568058013916,
3.0191407203674316,
-2.9961915016174316,
2.049038... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.