smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:21][c:18]1[c:17]([c:16]([c:15]([c:14]([c:19]1[H:20])[C:12](=[O:13])[N:11]([H:25])[c:8]2[c:7]([c:6]([c:5]([c:4]([c:9]2[H:10])[O:3][C:2](=[O:1])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:41])[H:40])[N+:37](=[O:38])[O-:39])[H:36])[H:35])[H:28])[H:27])[H:26])[Cl:24])[H:23])[H:22] | [
2.4271080493927,
2.311466932296753,
-0.7479910254478455,
2.614933967590332,
1.187741994857788,
-0.3623580038547516,
1.652338981628418,
0.30115199089050293,
-0.06491599977016449,
0.3061249852180481,
0.6368880271911621,
-0.13829199969768524,
-0.19569900631904602,
1.8657230138778687,
0.2625... | [
-1076681.125
] | [
0.18932580947875977,
-6.6984944343566895,
2.06795334815979,
5.220770359039307,
13.11717414855957,
-6.477198600769043,
-5.709137916564941,
-7.669381618499756,
3.9580631256103516,
-11.491958618164062,
4.854520320892334,
-3.124250650405884,
6.094951629638672,
-0.5007959604263306,
2.05266332... |
[H:36][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:37])([H:38])[H:39])[N+:8](=[O:9])[O-:10])[H:11])[S:12](=[O:13])(=[O:14])[N:15]2[C:16]([C:17]([C:20]([C:26]([C:27]2([H:28])[H:29])([H:30])[H:31])([H:32])[C:21](=[O:22])[N:23]([H:24])[H:25])([H:18])[H:19])([H:33])[H:34])[H:35] | [
-4.157444000244141,
-1.9555139541625977,
1.731721043586731,
-3.156826972961426,
-0.9626960158348083,
1.2471610307693481,
-2.240541934967041,
-0.41436201333999634,
2.1459100246429443,
-1.2907559871673584,
0.5055299997329712,
1.7458909749984741,
-1.2372089624404907,
0.9006249904632568,
0.4... | [
-906227.75
] | [
-4.915402412414551,
-3.488779067993164,
2.8095741271972656,
-1.5014047622680664,
0.9598320126533508,
-9.26975154876709,
2.3215861320495605,
3.0906872749328613,
-3.741035223007202,
-1.0463684797286987,
-0.3165644109249115,
2.1914637088775635,
5.211814880371094,
6.975289821624756,
-5.13401... |
[H:34][c:28]1[c:27]([c:26]([c:25]2[c:30]([c:29]1[H:33])[C:31](=[O:32])[N:22]([C:23]2=[O:24])[C:21]([H:37])([H:38])[O:20][C:18](=[O:19])[C:3]3=[C:2]([O:6][N:5]=[C:4]3[c:7]4[c:8]([c:9]([c:10]([c:11]([c:12]4[Cl:13])[H:14])[H:15])[H:16])[H:17])[C:1]([H:39])([H:40])[H:41])[H:36])[H:35] | [
-0.5399600267410278,
-3.7374420166015625,
-0.3663119971752167,
-1.275622010231018,
-2.5386059284210205,
-0.5903649926185608,
-1.1125320196151733,
-1.1423519849777222,
-0.16076000034809113,
-2.3684499263763428,
-0.5864160060882568,
-0.6756910085678101,
-3.140315055847168,
-1.568788051605224... | [
-1076354.5
] | [
16.982297897338867,
13.274726867675781,
-43.6601448059082,
-70.7462387084961,
91.15396118164062,
14.58462905883789,
-165.94427490234375,
-140.07737731933594,
-113.84858703613281,
-45.954261779785156,
-62.12485885620117,
-31.79082489013672,
20.422210693359375,
164.64137268066406,
85.20198... |
[H:26][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:27])[C:13](=[O:14])[N:12]2[C:28]([C:30]([N:8]([C:9]([C:11]2([H:34])[H:35])([H:10])[H:36])[S:5](=[O:6])(=[O:7])[C:2]([H:3])([H:4])[C:1]([H:37])([H:38])[H:39])([H:31])[H:32])([H:29])[H:33])[N+:21](=[O:23])[O-:22])[H:24])[H:25] | [
3.4707489013671875,
2.259287118911743,
-0.7780979871749878,
3.7667250633239746,
1.711609959602356,
0.5314599871635437,
2.994081974029541,
2.1144731044769287,
1.2016589641571045,
4.6401848793029785,
1.9516240358352661,
0.9177939891815186,
3.6486470699310303,
-0.2814359962940216,
0.3840189... | [
-905790.6875
] | [
-10.099176406860352,
-0.2492809295654297,
-110.58645629882812,
-123.6356201171875,
-89.73255157470703,
-19.221261978149414,
3.2764174938201904,
-18.594453811645508,
6.178549766540527,
101.71708679199219,
14.613147735595703,
36.90343475341797,
-459.3941345214844,
281.46600341796875,
700.0... |
[H:21][c:18]1[c:17]([c:16]([c:15]([c:14]([c:19]1[H:20])[C:12](=[O:13])[N:11]([H:25])[c:8]2[c:7]([c:6]([c:5]([c:4]([c:9]2[H:10])[O:3][C:2](=[O:1])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:41])[H:40])[N+:37](=[O:39])[O-:38])[H:36])[H:35])[H:28])[H:27])[H:26])[Cl:24])[H:23])[H:22] | [
-1.0551120042800903,
-1.942378044128418,
1.4750800132751465,
-1.3586909770965576,
-1.3752449750900269,
0.45872101187705994,
-0.5376920104026794,
-1.172531008720398,
-0.5826370120048523,
0.7620300054550171,
-1.6696189641952515,
-0.5556560158729553,
1.0501389503479004,
-2.977632999420166,
... | [
-1076683.125
] | [
-0.8321356773376465,
2.9156980514526367,
-5.587767601013184,
-2.6974287033081055,
-3.4451730251312256,
14.307586669921875,
4.349392414093018,
0.8144823908805847,
-9.216215133666992,
12.124886512756348,
-3.541600465774536,
3.225979804992676,
-5.416289806365967,
1.3771295547485352,
-0.8340... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-4.131095886230469,
-2.031162977218628,
1.564115047454834,
-3.7013370990753174,
-1.5182299613952637,
0.7064639925956726,
-4.138280868530273,
-3.097127914428711,
1.3478649854660034,
-3.495753049850464,
-1.8595019578933716,
2.431162118911743,
-5.555482864379883,
-1.5420160293579102,
1.8363... | [
-913482.25
] | [
-2.383835792541504,
1.7746334075927734,
3.7550528049468994,
2.088853359222412,
0.6094408631324768,
-1.8806967735290527,
0.5391454100608826,
-1.877069354057312,
-1.0454744100570679,
3.1402747631073,
0.2571595311164856,
0.6567752957344055,
2.80145001411438,
-2.436532497406006,
-3.736332416... |
[H:26][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:27])[C:13](=[O:14])[N:12]2[C:28]([C:30]([N:8]([C:9]([C:11]2([H:34])[H:35])([H:10])[H:36])[S:5](=[O:6])(=[O:7])[C:2]([H:3])([H:4])[C:1]([H:37])([H:38])[H:39])([H:31])[H:32])([H:29])[H:33])[N+:21](=[O:22])[O-:23])[H:24])[H:25] | [
-3.228976011276245,
-2.3037729263305664,
-0.811028003692627,
-3.543020009994507,
-1.7591029405593872,
0.5620599985122681,
-2.8101539611816406,
-2.0308749675750732,
1.3154139518737793,
-4.53389310836792,
-2.049211025238037,
0.9008110165596008,
-3.6120829582214355,
0.06475900113582611,
0.5... | [
-906218.125
] | [
0.6261811256408691,
-0.6989608407020569,
-2.6775221824645996,
0.5725760459899902,
21.249765396118164,
-3.825444459915161,
1.10822331905365,
-0.6720510125160217,
3.3413496017456055,
-2.0724499225616455,
0.8586755394935608,
2.853228807449341,
1.179888367652893,
-0.4365279972553253,
9.73426... |
[H:21][c:18]1[c:17]([c:16]([c:15]([c:14]([c:19]1[H:20])[C:12](=[O:13])[N:11]([H:25])[c:8]2[c:7]([c:6]([c:5]([c:4]([c:9]2[H:10])[O:3][C:2](=[O:1])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:41])[H:40])[N+:37](=[O:38])[O-:39])[H:36])[H:35])[H:28])[H:27])[H:26])[Cl:24])[H:23])[H:22] | [
1.129986047744751,
2.1219170093536377,
1.3973850011825562,
1.3910540342330933,
1.4600980281829834,
0.4274129867553711,
0.5344470143318176,
1.17351496219635,
-0.5639669895172119,
-0.761942982673645,
1.6778160333633423,
-0.5528839826583862,
-1.053307056427002,
2.9950129985809326,
-0.237093... | [
-1076683
] | [
0.5360682010650635,
-3.514953851699829,
-5.4051690101623535,
3.2624568939208984,
4.6041364669799805,
13.823026657104492,
-4.349717140197754,
-1.562894344329834,
-8.863815307617188,
-12.238615989685059,
3.65159010887146,
2.903883695602417,
5.714400291442871,
-0.83491051197052,
-0.48673447... |
[H:21][c:18]1[c:17]([c:16]([c:15]([c:14]([c:19]1[H:20])[C:12](=[O:13])[N:11]([H:25])[c:8]2[c:7]([c:6]([c:5]([c:4]([c:9]2[H:10])[O:3][C:2](=[O:1])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:41])[H:40])[N+:37](=[O:38])[O-:39])[H:36])[H:35])[H:28])[H:27])[H:26])[Cl:24])[H:23])[H:22] | [
1.6255220174789429,
0.05519099906086922,
-1.703279972076416,
2.228039026260376,
-0.46395599842071533,
-0.8011689782142639,
1.763069987297058,
-1.4737659692764282,
-0.05073599889874458,
0.4554629921913147,
-1.9151979684829712,
-0.23844799399375916,
0.25467899441719055,
-3.273315906524658,
... | [
-1076685.25
] | [
2.757840156555176,
-3.2686564922332764,
5.483138084411621,
0.45679959654808044,
9.367860794067383,
-13.634244918823242,
-3.7665305137634277,
-7.369801998138428,
7.867726802825928,
-12.076312065124512,
-6.724435329437256,
-4.888967037200928,
7.513906478881836,
6.475960731506348,
1.1588258... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
1.2001210451126099,
2.9043049812316895,
2.35418701171875,
0.4923819899559021,
3.174298048019409,
1.0596369504928589,
1.0705660581588745,
4.034809112548828,
0.1382180005311966,
0.45725199580192566,
4.299437046051025,
-1.0731079578399658,
-0.7572630047798157,
3.7143189907073975,
-1.3608609... | [
-913484.3125
] | [
-0.17315714061260223,
-0.16440460085868835,
-0.5987637042999268,
0.6860413551330566,
1.798397183418274,
-2.7385172843933105,
0.24353325366973877,
0.46080532670021057,
-0.34448811411857605,
0.038835637271404266,
-0.8667948842048645,
-1.4031239748001099,
-1.196359395980835,
-0.35750725865364... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
5.636791229248047,
0.5228829979896545,
2.4526309967041016,
5.862133979797363,
-0.19340699911117554,
1.6662750244140625,
5.287905216217041,
-0.02455900050699711,
3.325115919113159,
6.555370807647705,
1.0441869497299194,
2.7155768871307373,
4.570201873779297,
1.5207970142364502,
1.99745905... | [
-913481.125
] | [
-2.8083906173706055,
2.0930240154266357,
1.2089303731918335,
1.4723888635635376,
-1.7298485040664673,
-0.6471120119094849,
0.5438222885131836,
-2.1431119441986084,
2.0589232444763184,
2.408219814300537,
-0.3609200417995453,
0.8810768723487854,
0.7147026658058167,
-4.329041481018066,
1.01... |
[H:24][c:21]1[c:22]([c:17]([c:18]([c:19]([c:20]1[H:25])[N+:26](=[O:28])[O-:27])[H:29])[N:16]([H:30])[C:14](=[O:15])[C:13]2([C:10]([C:9]([N:8]([C:32]([C:31]2([H:35])[H:36])([H:33])[H:34])[S:5](=[O:6])(=[O:7])[C:1]([H:2])([H:3])[H:4])([H:38])[H:39])([H:11])[H:12])[H:37])[H:23] | [
1.643489956855774,
3.4103379249572754,
0.7731530070304871,
2.364346981048584,
3.7803750038146973,
0.05688599869608879,
2.0477468967437744,
3.4064249992370605,
1.7760000228881836,
0.7288249731063843,
3.9882330894470215,
0.7288540005683899,
1.2361869812011719,
1.708400011062622,
0.34064900... | [
-906224.8125
] | [
-7.603393077850342,
-18.191570281982422,
-6.15866231918335,
3.3611600399017334,
1.1758695840835571,
-3.1154696941375732,
2.0923147201538086,
-0.951917827129364,
3.766896963119507,
-4.1509785652160645,
1.1910991668701172,
-0.7034385204315186,
14.546792030334473,
17.560014724731445,
12.856... |
[H:21][c:18]1[c:17]([c:16]([c:15]([c:14]([c:19]1[H:20])[C:12](=[O:13])[N:11]([H:25])[c:8]2[c:7]([c:6]([c:5]([c:4]([c:9]2[H:10])[O:3][C:2](=[O:1])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:41])[H:40])[N+:37](=[O:38])[O-:39])[H:36])[H:35])[H:28])[H:27])[H:26])[Cl:24])[H:23])[H:22] | [
-1.7087409496307373,
-3.2223849296569824,
0.508105993270874,
-1.6163599491119385,
-2.057415008544922,
0.22198499739170074,
-0.47681400179862976,
-1.4127720594406128,
-0.0647829994559288,
0.7607110142707825,
-2.038336992263794,
-0.09873499721288681,
0.9593700170516968,
-3.3558590412139893,
... | [
-1076681.625
] | [
1.8182976245880127,
6.520011901855469,
-1.5985246896743774,
-7.921047210693359,
-11.330368995666504,
5.321393013000488,
5.917283535003662,
5.842513084411621,
-3.3446733951568604,
11.868825912475586,
-5.2892656326293945,
1.0042493343353271,
-6.442440986633301,
-0.012068100273609161,
-1.44... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
4.74396276473999,
5.115443229675293,
0.3327780067920685,
4.602040767669678,
3.8357419967651367,
-0.4354740083217621,
4.256874084472656,
3.8781189918518066,
-1.7786109447479248,
4.124013900756836,
2.7176640033721924,
-2.519831895828247,
4.301907062530518,
1.4948639869689941,
-1.9060360193... | [
-913483.9375
] | [
0.6127172708511353,
-0.8536903262138367,
-0.33381929993629456,
-0.7189537882804871,
-1.1943471431732178,
-2.8980281352996826,
-0.08569217473268509,
-0.3602524399757385,
0.03271206095814705,
0.7316290736198425,
-0.8788926005363464,
-1.2155590057373047,
0.19626286625862122,
-0.46142193675041... |
[H:16][c:13]1[c:14]([c:9]([c:10]([c:11]([c:12]1[N:17]2[C:18](=[O:19])[C:20]([C:21]([C:23]2([H:24])[H:25])([H:22])[H:26])([H:27])[H:28])[N+:29](=[O:30])[O-:31])[H:32])[S:6](=[O:7])(=[O:8])[N:5]([H:33])[C:4]([H:34])([H:35])[C:2]([H:3])([H:36])[C:1]([H:37])([H:38])[H:39])[H:15] | [
-5.973030090332031,
-0.039294999092817307,
-0.13817599415779114,
-5.408430099487305,
-1.1802469491958618,
0.6836000084877014,
-5.596465110778809,
-0.8190900087356567,
1.7045329809188843,
-4.01729679107666,
-1.5034949779510498,
0.48941901326179504,
-3.18977689743042,
-0.5355010032653809,
... | [
-905874.5625
] | [
10.113327980041504,
36.12009048461914,
-47.62429428100586,
-41.29900360107422,
97.56348419189453,
36.11908721923828,
6.6336989402771,
-12.240449905395508,
8.261256217956543,
-67.16376495361328,
-161.4143524169922,
-8.827448844909668,
73.934326171875,
174.75680541992188,
164.233154296875,... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
1.635998010635376,
0.17096799612045288,
2.6278369426727295,
2.164889097213745,
-0.1504260003566742,
1.7328020334243774,
0.6296120285987854,
-0.2410389930009842,
2.602034091949463,
2.1541850566864014,
-0.24446099996566772,
3.4898290634155273,
1.5769590139389038,
1.697864055633545,
2.74087... | [
-913482.8125
] | [
0.3926004469394684,
4.976711750030518,
3.590843915939331,
1.4918779134750366,
-2.7757604122161865,
-3.208482027053833,
-1.877512812614441,
-2.1318037509918213,
-0.7844739556312561,
1.6877541542053223,
-2.7043681144714355,
0.86805659532547,
-2.0404813289642334,
-3.5066447257995605,
-1.473... |
[H:21][c:18]1[c:17]([c:16]([c:15]([c:14]([c:19]1[H:20])[C:12](=[O:13])[N:11]([H:25])[c:8]2[c:7]([c:6]([c:5]([c:4]([c:9]2[H:10])[O:3][C:2](=[O:1])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:41])[H:40])[N+:37](=[O:38])[O-:39])[H:36])[H:35])[H:28])[H:27])[H:26])[Cl:24])[H:23])[H:22] | [
-1.6772609949111938,
-3.3754870891571045,
0.1707260012626648,
-1.4313600063323975,
-2.1898319721221924,
0.07816799730062485,
-0.25965601205825806,
-1.4335750341415405,
0.05939299985766411,
0.8890900015830994,
-2.1468288898468018,
0.02958500012755394,
1.122277021408081,
-3.620861053466797,
... | [
-1076407
] | [
51.55783462524414,
29.27428436279297,
-13.914955139160156,
-99.18333435058594,
25.920072555541992,
37.35087966918945,
-112.5330810546875,
-68.63055419921875,
-7.004795551300049,
21.106691360473633,
-46.23415756225586,
-41.20732116699219,
178.6639404296875,
293.3505859375,
82.035858154296... |
[H:16][c:13]1[c:14]([c:9]([c:10]([c:11]([c:12]1[N:17]2[C:18](=[O:19])[C:20]([C:21]([C:23]2([H:24])[H:25])([H:22])[H:26])([H:27])[H:28])[N+:29](=[O:31])[O-:30])[H:32])[S:6](=[O:7])(=[O:8])[N:5]([H:33])[C:4]([H:34])([H:35])[C:2]([H:3])([H:36])[C:1]([H:37])([H:38])[H:39])[H:15] | [
-1.6984399557113647,
-0.9292380213737488,
2.7487940788269043,
-3.105252981185913,
-0.7791339755058289,
2.7900919914245605,
-3.570780038833618,
-1.6631170511245728,
2.7511188983917236,
-3.7900149822235107,
0.05017000064253807,
1.6402150392532349,
-3.5709550380706787,
-0.6871690154075623,
... | [
-905776.4375
] | [
37.371009826660156,
45.13087463378906,
-144.6735382080078,
-86.26585388183594,
133.07627868652344,
31.18802833557129,
-45.61566925048828,
-80.59050750732422,
14.269330978393555,
-36.45231628417969,
-94.5320053100586,
8.361462593078613,
272.8795471191406,
249.67510986328125,
167.649795532... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
3.9362030029296875,
2.0737030506134033,
-1.443922996520996,
3.913564920425415,
0.9860510230064392,
-1.4545179605484009,
4.486072063446045,
2.406158924102783,
-2.3214950561523438,
2.915985107421875,
2.446610927581787,
-1.5146019458770752,
4.611762046813965,
2.595618963241577,
-0.173545002... | [
-913481.3125
] | [
-0.9272100925445557,
2.976665735244751,
3.5339293479919434,
-0.6589773297309875,
-2.4606380462646484,
-1.0997482538223267,
0.9119426012039185,
-0.1461488902568817,
-2.0516245365142822,
-2.7402141094207764,
-0.7428054213523865,
-1.4836375713348389,
1.1147263050079346,
-2.7436885833740234,
... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-6.297715187072754,
-2.0128018856048584,
1.1001299619674683,
-7.343898773193359,
-2.0868639945983887,
1.3884470462799072,
-5.811374187469482,
-1.3113089799880981,
1.773941993713379,
-5.8354058265686035,
-2.989996910095215,
1.224861979484558,
-6.188211917877197,
-1.5538009405136108,
-0.35... | [
-913478.8125
] | [
1.6676806211471558,
-1.9546066522598267,
-4.142877101898193,
-1.6670900583267212,
0.07545379549264908,
1.3965331315994263,
0.7822173833847046,
1.231656551361084,
2.739359140396118,
0.9633764028549194,
-1.9887001514434814,
2.1263134479522705,
-2.1241707801818848,
1.4279253482818604,
4.656... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-7.387667179107666,
-1.1608779430389404,
2.3624989986419678,
-6.837428092956543,
-1.4696359634399414,
3.2478489875793457,
-8.094429016113281,
-1.941485047340393,
2.092534065246582,
-7.952898979187012,
-0.26454800367355347,
2.6100358963012695,
-6.438237190246582,
-0.8588539958000183,
1.20... | [
-913482
] | [
2.459488868713379,
3.225517511367798,
-4.338953495025635,
-0.0476628914475441,
-1.4440988302230835,
2.326284408569336,
-1.6403379440307617,
-2.0460548400878906,
0.9988502860069275,
-1.2603000402450562,
0.32075393199920654,
1.1485613584518433,
-0.9289425611495972,
-2.6230170726776123,
2.3... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-9.023694038391113,
-1.4715880155563354,
0.6769120097160339,
-9.672767639160156,
-0.6761299967765808,
1.0376160144805908,
-9.102499008178711,
-2.3095290660858154,
1.3650039434432983,
-9.379517555236816,
-1.7808010578155518,
-0.3027290105819702,
-7.58970308303833,
-0.9594780206680298,
0.5... | [
-913482.1875
] | [
4.476767539978027,
3.8769826889038086,
0.7483989596366882,
-1.680792212486267,
0.06524031609296799,
0.343093603849411,
-1.449898600578308,
-2.2899010181427,
0.6336339712142944,
-1.7054039239883423,
-1.6264816522598267,
-1.3875576257705688,
-1.9397660493850708,
-2.7996463775634766,
-0.832... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
-1.76664400100708,
-2.7656071186065674,
-0.10120200365781784,
-0.32449498772621155,
-3.150871992111206,
-0.2732490003108978,
-0.015758000314235687,
-4.3873372077941895,
-0.8286799788475037,
1.2971210479736328,
-4.7831339836120605,
-0.999193012714386,
2.3295199871063232,
-3.945096969604492,... | [
-913482.75
] | [
1.4636790752410889,
0.10847653448581696,
-0.3330129384994507,
2.0081071853637695,
-2.343259334564209,
-0.9358333349227905,
-0.09193670749664307,
-1.1993974447250366,
-0.531013011932373,
-2.0960168838500977,
1.6801222562789917,
0.6084791421890259,
4.396718502044678,
-1.6055448055267334,
-... |
[H:28][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:29]([C:31]([N:4]([C:5]([C:8]2([H:35])[H:36])([H:6])[H:7])[C:2](=[O:3])[C:1]([H:37])([H:38])[H:39])([H:32])[H:33])([H:30])[H:34])[N+:16](=[O:18])[O-:17])[H:19])[S:20](=[O:21])(=[O:22])[C:23]([H:24])([H:25])[H:26])[H:27] | [
-6.129496097564697,
-0.2716970145702362,
-0.8506199717521667,
-5.181285858154297,
0.7439050078392029,
-0.21725499629974365,
-5.661963939666748,
1.7023229598999023,
0.46760499477386475,
-3.93552303314209,
0.6555240154266357,
-0.4404259920120239,
-3.233649969100952,
-0.5129110217094421,
-1... | [
-905927.75
] | [
-40.91421127319336,
49.698631286621094,
191.49342346191406,
-142.0404052734375,
48.400508880615234,
46.100975036621094,
8.036529541015625,
-41.25422286987305,
-24.03321647644043,
94.61515045166016,
-7.54419469833374,
-37.23497772216797,
-185.16836547851562,
-55.649871826171875,
259.18734... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-3.1453399658203125,
-3.2484140396118164,
2.0104479789733887,
-2.7628579139709473,
-3.9588210582733154,
1.2816460132598877,
-3.855746030807495,
-3.7542030811309814,
2.6596269607543945,
-2.311631917953491,
-2.9086990356445312,
2.6221730709075928,
-3.7907369136810303,
-2.0523970127105713,
... | [
-913484.1875
] | [
-1.012502670288086,
5.683029651641846,
-1.6215723752975464,
0.6772176623344421,
-2.6961514949798584,
-0.5147590041160583,
-0.6929286122322083,
-2.4449281692504883,
1.2671778202056885,
1.1730639934539795,
-0.7229440808296204,
1.0950464010238647,
-0.37858521938323975,
-4.231888294219971,
0... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
-5.25101900100708,
-4.469233989715576,
-0.8181089758872986,
-5.528371810913086,
-3.0713860988616943,
-0.3441449999809265,
-6.404551982879639,
-2.884632110595703,
0.7185850143432617,
-6.692037105560303,
-1.6190539598464966,
1.1908860206604004,
-6.11660623550415,
-0.5120660066604614,
0.598... | [
-913481.0625
] | [
0.48467469215393066,
1.1598645448684692,
-0.02581295184791088,
-2.148329496383667,
1.6927441358566284,
1.9274169206619263,
-0.35414546728134155,
-0.10815755277872086,
0.755156934261322,
1.1155481338500977,
-1.538816213607788,
-1.8950250148773193,
-1.5759313106536865,
4.014930248260498,
1... |
[H:25][c:22]1[c:21]([c:20]([n:19][c:18]([c:23]1[H:24])[C:16](=[O:17])[N:15]([c:28]2[c:29]([c:30]([c:31]([n:32][c:33]2[H:34])[H:35])[H:36])[H:37])[C@@:14]([H:38])([c:9]3[c:10]([c:11]([c:6]([c:7]([c:8]3[H:60])[H:61])[C:5]([H:66])([C:1]([H:2])([H:3])[H:4])[C:62]([H:63])([H:64])[H:65])[H:12])[H:13])[C:39](=[O:40])[N:41]([H... | [
5.8598809242248535,
2.9667980670928955,
-1.5543709993362427,
5.493700981140137,
3.8705220222473145,
-1.0740679502487183,
5.232330799102783,
2.7607359886169434,
-2.418524980545044,
6.876300811767578,
3.147536039352417,
-1.8980070352554321,
5.830822944641113,
1.7852369546890259,
-0.5826590... | [
-913485.8125
] | [
1.3228236436843872,
-6.094388484954834,
0.15952138602733612,
-1.0151695013046265,
3.0733587741851807,
1.0428276062011719,
-1.1135724782943726,
1.1198490858078003,
-2.3232972621917725,
2.278313159942627,
1.7100298404693604,
-1.1099095344543457,
1.3278207778930664,
4.410501480102539,
1.347... |
[H:21][c:18]1[c:17]([c:16]([c:15]([c:14]([c:19]1[H:20])[C:12](=[O:13])[N:11]([H:25])[c:8]2[c:7]([c:6]([c:5]([c:4]([c:9]2[H:10])[O:3][C:2](=[O:1])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:41])[H:40])[N+:37](=[O:38])[O-:39])[H:36])[H:35])[H:28])[H:27])[H:26])[Cl:24])[H:23])[H:22] | [
1.3659919500350952,
2.539323091506958,
-1.2171109914779663,
1.4886939525604248,
1.7024339437484741,
-0.3613089919090271,
0.5278530120849609,
1.3356590270996094,
0.4995560050010681,
-0.7169070243835449,
1.9539769887924194,
0.48383599519729614,
-0.8727059960365295,
3.327349901199341,
0.381... | [
-1076682.125
] | [
-0.050628628581762314,
-4.459299087524414,
5.018449306488037,
4.759477615356445,
6.900181293487549,
-12.912186622619629,
-5.243296146392822,
-2.88210129737854,
8.289652824401855,
-11.809850692749023,
4.717694282531738,
-2.9223883152008057,
5.15800142288208,
-0.9665259718894958,
1.0966247... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
3.440582036972046,
1.5450439453125,
2.5334808826446533,
3.3042569160461426,
0.8975160121917725,
3.396804094314575,
2.7219510078430176,
1.267536997795105,
1.767712950706482,
3.2494819164276123,
2.5723180770874023,
2.8340699672698975,
4.8597259521484375,
1.3999450206756592,
1.9825730323791... | [
-913481.625
] | [
1.4364348649978638,
-2.155451536178589,
-0.4445168673992157,
-1.476286768913269,
-0.5445918440818787,
2.7922232151031494,
-1.5720536708831787,
0.7073789834976196,
0.7765443921089172,
-0.8084204196929932,
2.3857223987579346,
1.9316965341567993,
-4.772909641265869,
0.1205078735947609,
0.70... |
[H:16][c:13]1[c:14]([c:9]([c:10]([c:11]([c:12]1[N:17]2[C:18](=[O:19])[C:20]([C:21]([C:23]2([H:24])[H:25])([H:22])[H:26])([H:27])[H:28])[N+:29](=[O:31])[O-:30])[H:32])[S:6](=[O:7])(=[O:8])[N:5]([H:33])[C:4]([H:34])([H:35])[C:2]([H:3])([H:36])[C:1]([H:37])([H:38])[H:39])[H:15] | [
-5.849455833435059,
-1.1858609914779663,
1.3417270183563232,
-4.397028923034668,
-1.4789259433746338,
1.8989579677581787,
-4.320140838623047,
-0.852528989315033,
2.83011794090271,
-3.341831922531128,
-1.060552954673767,
0.9749320149421692,
-3.406341075897217,
0.21939699351787567,
0.62026... | [
-905818.25
] | [
108.8917465209961,
30.682607650756836,
-87.88143920898438,
-92.82733917236328,
281.92864990234375,
-29.3656005859375,
2.908498764038086,
-13.403536796569824,
-11.180224418640137,
-11.806608200073242,
-118.5435791015625,
-20.218576431274414,
-21.829605102539062,
132.13670349121094,
194.52... |
[H:21][c:18]1[c:17]([c:16]([c:15]([c:14]([c:19]1[H:20])[C:12](=[O:13])[N:11]([H:25])[c:8]2[c:7]([c:6]([c:5]([c:4]([c:9]2[H:10])[O:3][C:2](=[O:1])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:41])[H:40])[N+:37](=[O:38])[O-:39])[H:36])[H:35])[H:28])[H:27])[H:26])[Cl:24])[H:23])[H:22] | [
-2.1726579666137695,
-2.1201529502868652,
-0.204243004322052,
-2.510762929916382,
-0.9678279757499695,
-0.27435898780822754,
-1.681823968887329,
0.06736099720001221,
-0.4802980124950409,
-0.32381200790405273,
-0.13228300213813782,
-0.6983929872512817,
0.1684419959783554,
-1.135521054267883... | [
-1076681.25
] | [
-1.1354509592056274,
6.836239337921143,
-0.3577847480773926,
-2.8113527297973633,
-14.773675918579102,
3.9317567348480225,
4.512564659118652,
9.025735855102539,
-2.6546132564544678,
12.01701831817627,
-3.3368921279907227,
-1.8286937475204468,
-6.123488426208496,
0.6116963028907776,
-0.24... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
2.362154960632324,
4.422438144683838,
0.8839550018310547,
2.6247799396514893,
4.35553503036499,
-0.17079299688339233,
3.2389609813690186,
4.750792980194092,
1.4379709959030151,
1.5873630046844482,
5.178898811340332,
0.9840199947357178,
1.856961965560913,
3.0820751190185547,
1.42684805393... | [
-913479.375
] | [
1.4264999628067017,
-3.4640097618103027,
3.9882967472076416,
0.6787449717521667,
1.0886441469192505,
-2.834817886352539,
2.1977427005767822,
2.1215298175811768,
-0.04403427988290787,
-1.058781623840332,
1.888723611831665,
-0.9485358595848083,
-1.0487852096557617,
3.628065824508667,
-3.17... |
[H:51][c:46]1[c:47]([c:48]([c:43]([c:44]([c:45]1[H:52])[H:53])[N:40]2[C:41](=[O:42])[C:37](=[C:38]([N:39]2[C:54]([H:55])([H:56])[H:57])[C:58]([H:59])([H:60])[H:61])[C@:15]3([C:16]4=[C:17]([C:20]([C:22]([C:23]([C:24]4=[O:25])([H:26])[H:27])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:21])[H:36])[N:18](... | [
2.7464230060577393,
3.478339910507202,
1.401304006576538,
1.8272119760513306,
2.7272939682006836,
0.4865100085735321,
0.5272809863090515,
2.4508349895477295,
0.8673110008239746,
-0.35565900802612305,
1.7279249429702759,
0.06627900153398514,
0.09239800274372101,
1.2580219507217407,
-1.176... | [
-913468.6875
] | [
-1.4971251487731934,
-0.2631194591522217,
-2.031141757965088,
-1.891242265701294,
-0.430219441652298,
-1.094268560409546,
0.5283876061439514,
-3.376298189163208,
-2.2725796699523926,
17.44658851623535,
2.0220584869384766,
-10.116266250610352,
1.1077845096588135,
10.124706268310547,
6.547... |
[H:25][c:22]1[c:21]([c:20]([n:19][c:18]([c:23]1[H:24])[C:16](=[O:17])[N:15]([c:28]2[c:29]([c:30]([c:31]([n:32][c:33]2[H:34])[H:35])[H:36])[H:37])[C@@:14]([H:38])([c:9]3[c:10]([c:11]([c:6]([c:7]([c:8]3[H:60])[H:61])[C:5]([H:66])([C:1]([H:2])([H:3])[H:4])[C:62]([H:63])([H:64])[H:65])[H:12])[H:13])[C:39](=[O:40])[N:41]([H... | [
-6.498425006866455,
-2.5008630752563477,
0.7394559979438782,
-6.0535888671875,
-3.3018200397491455,
0.15292400121688843,
-7.58024787902832,
-2.5581490993499756,
0.6402599811553955,
-6.241753101348877,
-2.657866954803467,
1.7841169834136963,
-5.993680000305176,
-1.141185998916626,
0.25174... | [
-913480.3125
] | [
0.3930889964103699,
3.4483118057250977,
-5.0771403312683105,
0.21495378017425537,
-2.7585315704345703,
-0.18324966728687286,
-2.787649393081665,
-0.981723427772522,
0.669742226600647,
0.5402541160583496,
-0.866168737411499,
3.1422455310821533,
-2.0868303775787354,
-0.787908136844635,
4.3... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-2.430804967880249,
-4.685733795166016,
1.7819370031356812,
-2.8689889907836914,
-3.7188639640808105,
2.0173299312591553,
-1.5909500122070312,
-4.854927062988281,
2.4536349773406982,
-3.1787919998168945,
-5.454532146453857,
1.9604010581970215,
-1.9673429727554321,
-4.730265140533447,
0.3... | [
-913480
] | [
0.6071557998657227,
-2.375910997390747,
-3.318027973175049,
-0.9725784063339233,
1.899924874305725,
1.7974865436553955,
0.7024661302566528,
-0.05279749631881714,
2.457125425338745,
-2.090581178665161,
-1.302824854850769,
1.9938536882400513,
-4.100212097167969,
-0.27386537194252014,
2.817... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-5.851472854614258,
-2.3734140396118164,
-1.1206220388412476,
-5.131245136260986,
-3.188570022583008,
-1.1484299898147583,
-5.510571002960205,
-1.58712899684906,
-1.790585994720459,
-6.803396224975586,
-2.7430059909820557,
-1.4945160150527954,
-6.018464088439941,
-1.8564939498901367,
0.3... | [
-913477.6875
] | [
1.9540801048278809,
-1.2832789421081543,
4.531439781188965,
1.671542763710022,
-1.7037711143493652,
-1.8853996992111206,
0.6217817068099976,
1.3505375385284424,
-2.75093412399292,
-1.5313408374786377,
-0.3232880234718323,
-1.6423348188400269,
-2.3111188411712646,
0.4978930652141571,
-4.9... |
[H:34][c:28]1[c:27]([c:26]([c:25]2[c:30]([c:29]1[H:33])[C:31](=[O:32])[N:22]([C:23]2=[O:24])[C:21]([H:37])([H:38])[O:20][C:18](=[O:19])[C:3]3=[C:2]([O:6][N:5]=[C:4]3[c:7]4[c:8]([c:9]([c:10]([c:11]([c:12]4[Cl:13])[H:14])[H:15])[H:16])[H:17])[C:1]([H:39])([H:40])[H:41])[H:36])[H:35] | [
0.06321299821138382,
3.1834120750427246,
0.8841860294342041,
1.2567559480667114,
2.1755828857421875,
0.8193910121917725,
1.488427996635437,
1.1169519424438477,
0.08034099638462067,
2.629833936691284,
0.5130640268325806,
0.6066679954528809,
3.0348100662231445,
1.1822830438613892,
1.402758... | [
-1076345.125
] | [
-38.75758743286133,
-6.797540187835693,
-38.38093948364258,
-183.83233642578125,
46.889305114746094,
-53.98304748535156,
-113.6056137084961,
-92.96991729736328,
-106.87207794189453,
-177.432861328125,
-200.52999877929688,
-228.05795288085938,
186.86827087402344,
243.5795440673828,
370.91... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-0.5161370038986206,
-1.0661580562591553,
0.6169319748878479,
0.31665900349617004,
-0.474480003118515,
0.24087999761104584,
-0.17686699330806732,
-1.6133259534835815,
1.4930599927902222,
-1.3090230226516724,
-0.3918519914150238,
0.9328969717025757,
-1.0128979682922363,
-2.0412049293518066,... | [
-913483.5
] | [
0.943487823009491,
-0.8410376310348511,
-5.117654800415039,
1.3352060317993164,
2.6218929290771484,
0.5624005198478699,
0.5272361636161804,
-0.6253178119659424,
2.638998508453369,
-1.2263144254684448,
2.2093374729156494,
1.6633392572402954,
-0.517680823802948,
1.1708097457885742,
5.08765... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
8.355424880981445,
3.485383987426758,
-0.30625900626182556,
6.962325096130371,
3.010037899017334,
-0.005785000044852495,
6.070550918579102,
3.8905420303344727,
0.5953890085220337,
4.779170989990234,
3.5018389225006104,
0.8919219970703125,
4.35467004776001,
2.2224619388580322,
0.592387020... | [
-913484.25
] | [
-0.8702017068862915,
-1.0214840173721313,
-0.04917836934328079,
-3.12744402885437,
0.9620755910873413,
1.2849746942520142,
-0.4549686908721924,
1.0448802709579468,
0.5352274179458618,
3.034433126449585,
-0.5694158673286438,
-1.1441702842712402,
-5.098962783813477,
-0.6256439089775085,
1.... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
-3.3507049083709717,
-3.1842520236968994,
1.0865850448608398,
-2.3902580738067627,
-2.499993085861206,
0.15912100672721863,
-2.882607936859131,
-1.798751950263977,
-0.9319480061531067,
-2.0292770862579346,
-1.1445759534835815,
-1.8012479543685913,
-0.6662260293960571,
-1.229159951210022,
... | [
-913482.875
] | [
1.0205698013305664,
0.9853817224502563,
-0.8134317398071289,
-0.12787063419818878,
1.3391287326812744,
-3.2115721702575684,
0.573153555393219,
-1.2777992486953735,
-1.1726666688919067,
0.6355218291282654,
-0.16694344580173492,
-0.45807793736457825,
0.8076911568641663,
-2.0583908557891846,
... |
[H:21][c:18]1[c:17]([c:16]([c:15]([c:14]([c:19]1[H:20])[C:12](=[O:13])[N:11]([H:25])[c:8]2[c:7]([c:6]([c:5]([c:4]([c:9]2[H:10])[O:3][C:2](=[O:1])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:41])[H:40])[N+:37](=[O:38])[O-:39])[H:36])[H:35])[H:28])[H:27])[H:26])[Cl:24])[H:23])[H:22] | [
-1.436277985572815,
-0.4373590052127838,
1.391631007194519,
-2.0330820083618164,
0.20908500254154205,
0.5743950009346008,
-1.6379059553146362,
1.3882230520248413,
-0.13705599308013916,
-0.4348900020122528,
1.740470051765442,
-0.09797900170087814,
-0.31317299604415894,
2.973360061645508,
... | [
-1076257
] | [
8.576706886291504,
23.930622100830078,
-32.78793716430664,
-85.00099182128906,
1.2884479761123657,
26.619945526123047,
-191.27491760253906,
-137.9940643310547,
38.04955291748047,
-28.72686195373535,
-33.35436248779297,
-6.512026309967041,
-24.434146881103516,
327.6209716796875,
5.6081542... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
-4.919125080108643,
-4.475568771362305,
0.5093749761581421,
-5.594563007354736,
-3.1749789714813232,
0.18069800734519958,
-6.975992202758789,
-3.153049945831299,
0.032515998929739,
-7.639797210693359,
-1.9799729585647583,
-0.26991501450538635,
-6.929490089416504,
-0.8095859885215759,
-0.... | [
-913480.25
] | [
0.09189401566982269,
1.314226508140564,
0.0390218123793602,
-3.2714216709136963,
1.1697543859481812,
-1.1002367734909058,
-0.7599203586578369,
-0.3091779351234436,
0.32866689562797546,
2.0518996715545654,
-0.9389437437057495,
0.10465937852859497,
-2.518613815307617,
2.7603209018707275,
-... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-6.622811794281006,
-0.5640559792518616,
0.522816002368927,
-5.786865234375,
-0.8772919774055481,
-0.09822200238704681,
-7.459342956542969,
-0.3300909996032715,
-0.13159100711345673,
-6.908811092376709,
-1.3930610418319702,
1.1665589809417725,
-6.255624771118164,
0.6633059978485107,
1.36... | [
-913479.0625
] | [
-0.05209549143910408,
1.0144652128219604,
4.901753902435303,
1.6881206035614014,
-1.6553943157196045,
-2.2872982025146484,
-1.1180869340896606,
-0.1545029878616333,
-1.9611724615097046,
-0.6229165196418762,
-3.12868332862854,
0.0509464293718338,
-0.2721708416938782,
-1.7167736291885376,
... |
[H:51][c:46]1[c:47]([c:48]([c:43]([c:44]([c:45]1[H:52])[H:53])[N:40]2[C:41](=[O:42])[C:37](=[C:38]([N:39]2[C:54]([H:55])([H:56])[H:57])[C:58]([H:59])([H:60])[H:61])[C@:15]3([C:16]4=[C:17]([C:20]([C:22]([C:23]([C:24]4=[O:25])([H:26])[H:27])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:21])[H:36])[N:18](... | [
-3.3016390800476074,
-1.4736369848251343,
-2.77388596534729,
-2.181809902191162,
-0.5265030264854431,
-2.4680869579315186,
-0.8909109830856323,
-1.000154972076416,
-2.3276150226593018,
0.17355599999427795,
-0.16540800034999847,
-1.9915319681167603,
-0.06997799873352051,
1.2020800113677979,... | [
-913467.5
] | [
1.0283534526824951,
1.09450101852417,
0.20751157402992249,
2.9966206550598145,
0.16711539030075073,
-0.5909954309463501,
1.4510239362716675,
2.3427460193634033,
1.5416076183319092,
-12.649827003479004,
12.194169998168945,
-4.621840476989746,
-0.427278608083725,
-4.9426493644714355,
-6.18... |
[H+:17].[H:36][C:26]1=[C-:25][C:30](=[C:29]([C:28](=[C:27]1[H:35])[H:34])[H:33])[C:31](=[O:32])[N:22]([C:23]#[O+:24])[C:21]([H:37])([H:38])[O:20][C:18](=[O:19])[C:3]2=[C:2]([O:6][N:5]=[C:4]2[C:7]3=[C-:8][C:9](=[C:10]([C:11](=[C:12]3[Cl:13])[H:14])[H:15])[H:16])[C:1]([H:39])([H:40])[H:41] | [
-0.38124099373817444,
-3.8166849613189697,
-0.26983800530433655,
-1.2325060367584229,
-2.7011489868164062,
-0.28588899970054626,
-1.1512119770050049,
-1.353219985961914,
0.27794501185417175,
-2.504767894744873,
-0.8642910122871399,
-0.06488599628210068,
-3.2538599967956543,
-1.839769959449... | [
-1076282.875
] | [
-68.37789916992188,
-102.85985565185547,
32.97779846191406,
-107.52528381347656,
79.70589447021484,
37.49932098388672,
-208.0774383544922,
-147.43667602539062,
-132.5248565673828,
-36.30805969238281,
-43.255924224853516,
-27.263317108154297,
-5.866311073303223,
189.34796142578125,
105.21... |
[H+:38].[H:63][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:64])[C:5]([H:65])([H:66])[C:1]([H:2])([H:3])[H:4])[N:12]([H:60])[C:13](=[O:14])[C:15]([H:58])([H:59])[N:16]2[C:49]([C:48]([N:19]([C:18]([C:17]2([H:56])[H:57])([H:54])[H:55])[C:20]([H:46])([H:47])[C:21](=[O:22])[N:23]([H:45])[c:24]3[c:29]([c:28]([c:27]([c:26]([c:25]... | [
-1.0439989566802979,
-2.4108619689941406,
-1.1212610006332397,
-1.241837978363037,
-2.7932839393615723,
-2.185771942138672,
-0.5629680156707764,
-3.1487209796905518,
-0.6347960233688354,
-0.23137399554252625,
-1.7298439741134644,
-1.3771460056304932,
-2.2276320457458496,
-1.880396962165832... | [
-912850.375
] | [
55.92709732055664,
-19.56390380859375,
-153.9818115234375,
7.205974578857422,
-3.6087985038757324,
24.585960388183594,
24.076784133911133,
-64.57759857177734,
47.969398498535156,
-7.884983062744141,
17.79701042175293,
11.188790321350098,
-86.93925476074219,
74.96141052246094,
179.8622283... |
[H:25][c:22]1[c:21]([c:20]([n:19][c:18]([c:23]1[H:24])[C:16](=[O:17])[N:15]([c:28]2[c:29]([c:30]([c:31]([n:32][c:33]2[H:34])[H:35])[H:36])[H:37])[C@@:14]([H:38])([c:9]3[c:10]([c:11]([c:6]([c:7]([c:8]3[H:60])[H:61])[C:5]([H:66])([C:1]([H:2])([H:3])[H:4])[C:62]([H:63])([H:64])[H:65])[H:12])[H:13])[C:39](=[O:40])[N:41]([H... | [
-5.767478942871094,
-2.800995111465454,
0.9934499859809875,
-5.680192947387695,
-1.8525639772415161,
1.5194729566574097,
-6.540715217590332,
-3.394615888595581,
1.4761749505996704,
-6.078898906707764,
-2.5987820625305176,
-0.02813900075852871,
-4.433600902557373,
-3.550487995147705,
1.01... | [
-913481.4375
] | [
4.229292392730713,
-2.3156251907348633,
4.096426963806152,
-1.2007209062576294,
2.282554864883423,
0.5101224184036255,
-2.9592697620391846,
-0.8904626369476318,
0.5510616898536682,
-1.391257405281067,
0.8267995119094849,
-2.9713118076324463,
-3.607374429702759,
-1.0300148725509644,
-3.31... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-7.942609786987305,
-2.936414957046509,
-1.4463319778442383,
-8.503087997436523,
-3.4234559535980225,
-0.6522619724273682,
-7.3918328285217285,
-3.691807985305786,
-2.0036280155181885,
-8.657752990722656,
-2.4682059288024902,
-2.1192259788513184,
-7.0007500648498535,
-1.8759889602661133,
... | [
-913480.3125
] | [
4.000217914581299,
3.560058832168579,
0.4202573597431183,
-1.7323944568634033,
-2.506826877593994,
0.8134577870368958,
-0.5619179010391235,
-3.072605848312378,
-1.422421932220459,
-1.8224397897720337,
-0.3596215844154358,
-0.8856790661811829,
-6.318447113037109,
-1.2509344816207886,
-0.3... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-3.879194974899292,
-2.66994309425354,
-1.5393259525299072,
-3.420391082763672,
-1.7180249691009521,
-1.2806750535964966,
-4.182590007781982,
-2.626534938812256,
-2.5837810039520264,
-3.1344668865203857,
-3.454411029815674,
-1.4271620512008667,
-5.087739944458008,
-2.9525229930877686,
-0... | [
-913484.6875
] | [
-2.2457292079925537,
-3.0440750122070312,
1.2966822385787964,
1.4280285835266113,
2.077711343765259,
-0.247323140501976,
0.8560643792152405,
0.5559176206588745,
-2.3837292194366455,
2.8769049644470215,
-1.0828396081924438,
-0.7311713099479675,
4.9315948486328125,
1.0554648637771606,
-0.0... |
[H:25][c:22]1[c:21]([c:20]([n:19][c:18]([c:23]1[H:24])[C:16](=[O:17])[N:15]([c:28]2[c:29]([c:30]([c:31]([n:32][c:33]2[H:34])[H:35])[H:36])[H:37])[C@@:14]([H:38])([c:9]3[c:10]([c:11]([c:6]([c:7]([c:8]3[H:60])[H:61])[C:5]([H:66])([C:1]([H:2])([H:3])[H:4])[C:62]([H:63])([H:64])[H:65])[H:12])[H:13])[C:39](=[O:40])[N:41]([H... | [
-1.5176060199737549,
-5.775137901306152,
1.0929980278015137,
-2.0401248931884766,
-5.209374904632568,
1.8600029945373535,
-0.4485659897327423,
-5.625895023345947,
1.2283680438995361,
-1.7418309450149536,
-6.83060884475708,
1.230296015739441,
-1.9456160068511963,
-5.3204522132873535,
-0.3... | [
-913486.0625
] | [
1.324719786643982,
-1.2437970638275146,
-5.894988059997559,
-1.4153592586517334,
1.4878722429275513,
2.7206990718841553,
2.0304434299468994,
-0.10373799502849579,
1.8575555086135864,
-0.6181685328483582,
-2.60071063041687,
1.6688522100448608,
-3.1952672004699707,
-0.7206068634986877,
3.6... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
0.17747299373149872,
0.40808799862861633,
1.922497034072876,
0.17095999419689178,
-0.6696079969406128,
2.072312116622925,
-0.5839210152626038,
0.849261999130249,
2.5614309310913086,
1.1441899538040161,
0.797577977180481,
2.234915018081665,
-0.11550399661064148,
0.7382190227508545,
0.4571... | [
-913486.8125
] | [
-0.714150071144104,
-2.5218002796173096,
-4.6688714027404785,
0.9348538517951965,
-2.3854355812072754,
2.0676140785217285,
-1.2232396602630615,
1.433746576309204,
2.3254234790802,
2.550691604614258,
0.8453137278556824,
2.255497932434082,
1.2876213788986206,
1.8529722690582275,
4.42100191... |
[H:51][c:46]1[c:47]([c:48]([c:43]([c:44]([c:45]1[H:52])[H:53])[N:40]2[C:41](=[O:42])[C:37](=[C:38]([N:39]2[C:54]([H:55])([H:56])[H:57])[C:58]([H:59])([H:60])[H:61])[C@:15]3([C:16]4=[C:17]([C:20]([C:22]([C:23]([C:24]4=[O:25])([H:26])[H:27])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:21])[H:36])[N:18](... | [
-6.840003967285156,
-1.8748430013656616,
-0.688289999961853,
-5.258742809295654,
-1.7057299613952637,
-0.6098690032958984,
-4.693638801574707,
-0.34091299772262573,
-0.6522259712219238,
-3.4290809631347656,
-0.2433840036392212,
-0.5040000081062317,
-2.615696907043457,
-1.4893230199813843,
... | [
-912778
] | [
-19.102542877197266,
-4.9616780281066895,
-43.480308532714844,
-97.7679443359375,
17.02648162841797,
30.24669647216797,
-172.8830108642578,
-134.88954162597656,
-10.535155296325684,
87.58533477783203,
-42.32529067993164,
-4.970571517944336,
-37.60206985473633,
73.77340698242188,
40.52109... |
[H:25][c:22]1[c:21]([c:20]([n:19][c:18]([c:23]1[H:24])[C:16](=[O:17])[N:15]([c:28]2[c:29]([c:30]([c:31]([n:32][c:33]2[H:34])[H:35])[H:36])[H:37])[C@@:14]([H:38])([c:9]3[c:10]([c:11]([c:6]([c:7]([c:8]3[H:60])[H:61])[C:5]([H:66])([C:1]([H:2])([H:3])[H:4])[C:62]([H:63])([H:64])[H:65])[H:12])[H:13])[C:39](=[O:40])[N:41]([H... | [
-6.13952112197876,
-0.7159770131111145,
-0.6432629823684692,
-5.700078010559082,
-0.6919130086898804,
-1.6371519565582275,
-5.998523235321045,
0.26043999195098877,
-0.18537800014019012,
-7.206167221069336,
-0.905003011226654,
-0.7429999709129333,
-5.486445903778076,
-1.8036890029907227,
... | [
-913486.625
] | [
-0.36244145035743713,
-2.152951717376709,
5.747045040130615,
1.078265905380249,
0.4201435148715973,
-3.2743589878082275,
-0.3797319233417511,
2.839991569519043,
-0.3830356001853943,
-2.780127763748169,
0.10719822347164154,
-1.3893707990646362,
-1.2998542785644531,
-0.842642068862915,
-4.... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
1.8414959907531738,
1.4866149425506592,
-1.1956839561462402,
0.9424890279769897,
0.8795199990272522,
-1.1197429895401,
2.586153030395508,
0.9341999888420105,
-1.765313982963562,
1.6063100099563599,
2.3953299522399902,
-1.7453720569610596,
2.350883960723877,
1.8349809646606445,
0.20571300... | [
-913484.4375
] | [
-2.363314151763916,
-0.6575009822845459,
4.825891971588135,
-1.6371670961380005,
-1.693347692489624,
-1.9883289337158203,
1.3681635856628418,
-1.5942107439041138,
-2.6080877780914307,
0.5991301536560059,
1.6606000661849976,
-1.9599831104278564,
0.6876327395439148,
0.4412428140640259,
-5.... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
8.027412414550781,
3.6532020568847656,
0.08882100135087967,
6.636149883270264,
3.1214540004730225,
-0.10700500011444092,
5.653882026672363,
3.9791409969329834,
-0.5880249738693237,
4.359772205352783,
3.5389630794525146,
-0.7834969758987427,
4.021998882293701,
2.2314250469207764,
-0.49556... | [
-913484
] | [
-0.7578048706054688,
-1.0848661661148071,
-0.015300649218261242,
-3.3165860176086426,
0.9096800684928894,
-0.8275098204612732,
-0.45504578948020935,
0.988594114780426,
-0.49362289905548096,
3.006192684173584,
-0.46265876293182373,
0.9690885543823242,
-5.107964515686035,
-0.7492669224739075... |
[H:51][c:46]1[c:47]([c:48]([c:43]([c:44]([c:45]1[H:52])[H:53])[N:40](/[C:41](=[C-:37]/[C@:15]2([C:16]3=[C:17]([C:20]([C:22]([C:23]([C:24]3=[O:25])([H:26])[H:27])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:21])[H:36])[N+:18](=[c:4]4[c:3]([c:2]([c:7]([c:6]([c:5]4=[N+:13]2[H:14])[H:12])[C:8]([H:9])([H:1... | [
-0.9869269728660583,
-5.085255146026611,
1.44582200050354,
-0.454245001077652,
-3.936779022216797,
0.5087630152702332,
0.7170900106430054,
-3.152048110961914,
0.7714869976043701,
1.064363956451416,
-2.1975901126861572,
0.010102000087499619,
0.27223798632621765,
-1.9282710552215576,
-1.21... | [
-912829.25
] | [
-53.785396575927734,
-23.485475540161133,
-38.2669563293457,
-85.39046478271484,
-40.643924713134766,
35.57426071166992,
-143.486328125,
-147.83717346191406,
26.198484420776367,
-22.77364730834961,
45.60237121582031,
-100.93852996826172,
-9.305852890014648,
12.551127433776855,
81.1261596... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
1.6849440336227417,
-2.7062759399414062,
0.8988909721374512,
0.26346299052238464,
-3.1316990852355957,
0.6652929782867432,
-0.1097249984741211,
-4.43722677230835,
0.9618489742279053,
-1.4092140197753906,
-4.866458892822266,
0.770484983921051,
-2.3645479679107666,
-3.990354061126709,
0.29... | [
-913486.125
] | [
-1.5192276239395142,
-0.21387112140655518,
-1.1334385871887207,
-2.3433210849761963,
-2.8035359382629395,
0.3781832456588745,
0.23407988250255585,
-1.2736464738845825,
0.345883846282959,
1.9040088653564453,
1.695974349975586,
0.17695176601409912,
-4.035278797149658,
-1.5406945943832397,
... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
5.031685829162598,
2.652472972869873,
3.05315899848938,
4.439723968505859,
2.2702488899230957,
3.881908893585205,
4.574835777282715,
3.576383113861084,
2.703658103942871,
6.027475833892822,
2.871898889541626,
3.429586887359619,
5.077500820159912,
1.6126879453659058,
1.9402110576629639,
... | [
-913481.9375
] | [
-1.6071871519088745,
-3.1051459312438965,
-4.149653911590576,
-0.2954425811767578,
0.3277348577976227,
2.0210955142974854,
-0.39705437421798706,
3.2041594982147217,
1.079533576965332,
1.8093233108520508,
2.0048937797546387,
1.6166061162948608,
1.7410591840744019,
0.5607522130012512,
6.28... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
2.8928699493408203,
2.765613079071045,
0.02047700062394142,
1.7403689622879028,
2.1162519454956055,
-0.6860650181770325,
1.9919359683990479,
1.205083966255188,
-1.7012900114059448,
0.9600610136985779,
0.5876269936561584,
-2.382765054702759,
-0.34658798575401306,
0.8797280192375183,
-2.04... | [
-913483.4375
] | [
-0.9010663032531738,
-0.45120373368263245,
-1.2651251554489136,
-1.893573522567749,
0.5480378866195679,
-3.3687586784362793,
-1.5981097221374512,
1.2076258659362793,
-0.7512650489807129,
-0.442400187253952,
0.9469788670539856,
-1.5293391942977905,
-1.696448564529419,
1.3448325395584106,
... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
-3.5658669471740723,
-2.358920097351074,
-0.3141759932041168,
-2.3015339374542236,
-2.2231249809265137,
0.48029598593711853,
-2.32757306098938,
-2.4452149868011475,
1.8494210243225098,
-1.1782920360565186,
-2.3347809314727783,
2.612471103668213,
0.02396799996495247,
-2.058120012283325,
1... | [
-913484.5
] | [
0.4911563992500305,
1.0590816736221313,
0.2212967425584793,
0.6693639755249023,
-0.97856205701828,
2.5589840412139893,
-0.7350679039955139,
0.25331154465675354,
0.21975871920585632,
0.1877676397562027,
1.2543413639068604,
1.8283830881118774,
0.5909408926963806,
0.5023043155670166,
-1.643... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-7.812493801116943,
-0.5351690053939819,
1.4550269842147827,
-7.037896156311035,
0.21688300371170044,
1.5837730169296265,
-8.259453773498535,
-0.7380840182304382,
2.4253740310668945,
-8.579777717590332,
-0.12937399744987488,
0.7980350255966187,
-7.2308220863342285,
-1.8213390111923218,
0... | [
-913484.6875
] | [
-0.5188749432563782,
-3.799636125564575,
-0.17698971927165985,
0.52799391746521,
2.376791000366211,
0.5210414528846741,
-1.3856875896453857,
1.111495018005371,
2.4817206859588623,
-1.630474328994751,
1.9657533168792725,
-0.3006056249141693,
-0.0704863891005516,
2.787395715713501,
3.86957... |
[H:51][c:46]1[c:47]([c:48]([c:43]([c:44]([c:45]1[H:52])[H:53])[N:40]2[C:41](=[O:42])[C:37](=[C:38]([N:39]2[C:54]([H:55])([H:56])[H:57])[C:58]([H:59])([H:60])[H:61])[C@:15]3([C:16]4=[C:17]([C:20]([C:22]([C:23]([C:24]4=[O:25])([H:26])[H:27])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:21])[H:36])[N:18](... | [
-3.2069969177246094,
-2.4886250495910645,
2.766052007675171,
-2.1187260150909424,
-2.4543941020965576,
1.7361400127410889,
-0.91982102394104,
-1.8198740482330322,
2.0054879188537598,
0.1210779994726181,
-1.7431789636611938,
1.0813299417495728,
-0.06465499848127365,
-2.326939105987549,
-0... | [
-913466.75
] | [
1.2056610584259033,
-0.41328945755958557,
-1.452196717262268,
2.5939159393310547,
-0.3539474308490753,
-0.4346887767314911,
-0.6995134353637695,
0.553790271282196,
-4.83545446395874,
-13.51464557647705,
-10.085920333862305,
-8.819103240966797,
-2.7234976291656494,
-0.6335675716400146,
8.... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
0.7643120288848877,
1.6891039609909058,
1.0699390172958374,
0.8361979722976685,
1.7082610130310059,
-0.015375000424683094,
0.6152669787406921,
2.710736036300659,
1.4119620323181152,
-0.10544200241565704,
1.1022330522537231,
1.3564399480819702,
2.037048101425171,
1.1117069721221924,
1.693... | [
-913481.625
] | [
0.9869754314422607,
-3.908844470977783,
3.6638846397399902,
-0.9736717343330383,
0.6143169403076172,
-3.4684910774230957,
-0.6905474662780762,
2.0874979496002197,
-0.08439487963914871,
-3.1071274280548096,
-0.676909327507019,
-0.7471882104873657,
-1.7373356819152832,
5.480410575866699,
-... |
[H+:55].[H:25][c:22]1[c:21]([c:20]([n:19][c:18]([c:23]1[H:24])[C:16](=[O:17])[N:15]([c:28]2[c:29]([c:30]([c:31]([n:32][c:33]2[H:34])[H:35])[H:36])[H:37])[C@@:14]([H:38])([C+:9]3[C:10](=[C:11]([C:6](=[C:5]([H:66])[C:62]([H:63])([H:64])[H:65])[C:7](=[C:8]3[H:60])[H:61])[H:12])[H:13])[C:39](=[O:40])[N:41]([H:42])[C@@:43]4... | [
-5.590392112731934,
-2.1376609802246094,
1.9539949893951416,
-4.791910171508789,
-1.8517860174179077,
2.6479170322418213,
-6.319878101348877,
-2.5678870677948,
2.3010671138763428,
-5.962590217590332,
-1.2709709405899048,
1.3619730472564697,
-4.9196248054504395,
-3.2235240936279297,
0.701... | [
-912738.3125
] | [
182.34275817871094,
81.43878936767578,
-142.19512939453125,
-9.272027969360352,
-2.599335193634033,
-3.2346410751342773,
-174.861572265625,
-108.5647964477539,
97.66609191894531,
11.522660255432129,
-8.639118194580078,
11.884136199951172,
87.52890014648438,
68.3833999633789,
272.74621582... |
[H:25][c:22]1[c:21]([c:20]([n:19][c:18]([c:23]1[H:24])[C:16](=[O:17])[N:15]([c:28]2[c:29]([c:30]([c:31]([n:32][c:33]2[H:34])[H:35])[H:36])[H:37])[C@@:14]([H:38])([c:9]3[c:10]([c:11]([c:6]([c:7]([c:8]3[H:60])[H:61])[C:5]([H:66])([C:1]([H:2])([H:3])[H:4])[C:62]([H:63])([H:64])[H:65])[H:12])[H:13])[C:39](=[O:40])[N:41]([H... | [
-1.5330480337142944,
-6.166667938232422,
-1.1845660209655762,
-1.017775058746338,
-6.087281227111816,
-2.138395071029663,
-2.525023937225342,
-5.733386039733887,
-1.2927500009536743,
-1.6408530473709106,
-7.221245765686035,
-0.9411569833755493,
-0.7549890279769897,
-5.4478678703308105,
-... | [
-913484.5
] | [
-0.3183988630771637,
1.5510634183883667,
6.055213928222656,
1.2185781002044678,
-0.024787217378616333,
-3.110783338546753,
-2.2875447273254395,
-0.03819766640663147,
-1.5404846668243408,
-0.4137127995491028,
-3.008212089538574,
-0.6534680128097534,
2.033547878265381,
-2.727771520614624,
... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-0.5191749930381775,
-1.8038519620895386,
0.4834049940109253,
-1.1381160020828247,
-0.9384629726409912,
0.25368401408195496,
-0.6373460292816162,
-2.0272269248962402,
1.5405759811401367,
-0.8829230070114136,
-2.645901918411255,
-0.10087700188159943,
0.935932993888855,
-1.4942660331726074,
... | [
-913483.5
] | [
4.651015281677246,
3.4003512859344482,
-2.6193220615386963,
-1.1959871053695679,
0.07809461653232574,
0.06537075340747833,
-1.7192105054855347,
-1.4235354661941528,
2.519340753555298,
-1.6944066286087036,
-2.4644041061401367,
-0.23843896389007568,
-2.814173936843872,
-2.998939037322998,
... |
[H+:17].[H+:38].[H:33]/[C:29]/1=[C-:30]\[C:31](=[O:32])[N+:22](=[C:21]([O:20][C:18](=[O:19])[C:3]2=[C:2]([O:6][N:5]=[C:4]2[C:7]3=[C-:8][C:9](=[C:10]([C:11](=[C:12]3[Cl:13])[H:14])[H:15])[H:16])[C:1]([H:40])([H:41])[H:39])[H:37])[C:23](=[O:24])/[C-:25]=[C:26](/[C:27](=[C:28]1/[H:34])/[H:35])\[H:36] | [
-0.14455300569534302,
-3.754897117614746,
-0.874800980091095,
-1.1099729537963867,
-2.8721070289611816,
-0.46647199988365173,
-1.1620910167694092,
-1.400668978691101,
-0.356795996427536,
-2.571150064468384,
-1.2928600311279297,
0.18433299660682678,
-3.220184087753296,
-2.5748119354248047,
... | [
-1076267
] | [
19.82839012145996,
24.042587280273438,
-87.70406341552734,
-108.0049819946289,
97.88418579101562,
29.191417694091797,
-336.9000244140625,
-367.4425354003906,
88.39370727539062,
-47.46448516845703,
-66.29045867919922,
16.417850494384766,
-77.2885513305664,
259.9122314453125,
59.7193870544... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
0.6653770208358765,
-0.20113800466060638,
2.414628028869629,
0.3885599970817566,
0.1206749975681305,
3.4161319732666016,
-0.18732799589633942,
-0.05891500040888786,
1.7555660009384155,
1.4702119827270508,
0.4334479868412018,
2.0534160137176514,
1.118901014328003,
-1.6624139547348022,
2.4... | [
-913484.5625
] | [
-0.23624283075332642,
-3.297659158706665,
3.553488254547119,
-0.954046368598938,
2.1564760208129883,
2.2055037021636963,
-2.1262102127075195,
1.5086477994918823,
-2.4832468032836914,
1.259677529335022,
2.4081523418426514,
-1.3811150789260864,
-2.0659658908843994,
4.740019798278809,
-2.97... |
[H:44][C-:25]=[C:26]([H:43])[C:27](=[C:28]([H:31])[C:29](=[C:24]=[N+:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]1[C:48]([C:49]([N:16]([C:17]([C:18]1([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]2[c:10]([c:9]([c:8]([c:7]([c:6]2[C:5]([H:65])([H:66])[C:1]([H:2])([H:3])[H... | [
0.1249610036611557,
0.6965789794921875,
-0.40387600660324097,
-0.11980000138282776,
-0.22734500467777252,
-0.9684270024299622,
-0.6302350163459778,
1.3038150072097778,
-0.10244899988174438,
0.7903550267219543,
0.40606799721717834,
0.31019100546836853,
0.8220409750938416,
1.4133119583129883... | [
-912825.75
] | [
26.604360580444336,
-55.68238067626953,
-138.52850341796875,
-26.0507869720459,
0.2416667640209198,
27.922637939453125,
-56.138023376464844,
27.662601470947266,
24.57584571838379,
42.51176452636719,
-7.6311235427856445,
49.49905776977539,
-16.183610916137695,
100.34981536865234,
216.5660... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-3.6515181064605713,
-2.7735939025878906,
0.10918000340461731,
-4.006265163421631,
-3.74470591545105,
0.24231000244617462,
-3.4745829105377197,
-2.12153697013855,
0.9264600276947021,
-2.639760971069336,
-2.9830219745635986,
-0.3751929998397827,
-4.511232852935791,
-2.2046139240264893,
-1... | [
-912816.125
] | [
36.30137252807617,
-3.5510809421539307,
-119.90780639648438,
-18.645475387573242,
-32.02463912963867,
31.59300994873047,
-10.947855949401855,
9.237985610961914,
18.39876937866211,
-17.372007369995117,
8.946465492248535,
19.3477840423584,
-8.512475967407227,
232.6400146484375,
333.5137634... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
-2.1755189895629883,
-2.647167921066284,
-2.7295470237731934,
-1.9193589687347412,
-2.273387908935547,
-1.2987550497055054,
-2.9913148880004883,
-2.176753044128418,
-0.42402198910713196,
-2.8025031089782715,
-1.8285280466079712,
0.9005789756774902,
-1.5243940353393555,
-1.6023889780044556,... | [
-913481.1875
] | [
0.14615362882614136,
0.5857647657394409,
1.29081130027771,
-1.3605399131774902,
-0.44850954413414,
2.9202492237091064,
-0.4833821654319763,
-0.38395461440086365,
0.045026808977127075,
0.3293783962726593,
-0.4149804413318634,
1.256093978881836,
0.7931921482086182,
-0.5442610383033752,
-0.... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-2.9706270694732666,
-2.251807928085327,
-1.240401029586792,
-2.824716091156006,
-3.274229049682617,
-0.8997060060501099,
-2.7935400009155273,
-1.5898829698562622,
-0.39555299282073975,
-2.2372169494628906,
-2.0387840270996094,
-2.015723943710327,
-4.392523765563965,
-2.0781590938568115,
... | [
-913484.75
] | [
-1.9737528562545776,
0.9440487027168274,
-4.433877468109131,
0.8078773617744446,
-1.5738027095794678,
1.4124670028686523,
1.4893971681594849,
1.2856765985488892,
2.3752517700195312,
3.201371669769287,
0.6149845719337463,
-0.5102658867835999,
2.5258402824401855,
-1.1009577512741089,
4.673... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
-9.216327667236328,
-2.268152952194214,
-0.5017169713973999,
-8.588540077209473,
-0.9289950132369995,
-0.23733900487422943,
-9.391874313354492,
0.10824500024318695,
0.22233399748802185,
-8.862939834594727,
1.3582390546798706,
0.4787459969520569,
-7.5181660652160645,
1.5958800315856934,
0... | [
-913482.8125
] | [
1.2138882875442505,
0.7993085980415344,
0.07905513048171997,
-0.7425101399421692,
3.098698616027832,
0.897181510925293,
-1.037671685218811,
0.6563827991485596,
0.49577754735946655,
0.14800825715065002,
-2.74873423576355,
-0.7674633860588074,
0.9647863507270813,
4.364745140075684,
1.02172... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-5.208364009857178,
-2.5872480869293213,
-0.585981011390686,
-5.746769905090332,
-3.103348970413208,
-1.3920990228652954,
-4.2528791427612305,
-3.142064094543457,
-0.47564101219177246,
-4.838143825531006,
-1.7063950300216675,
-1.1612509489059448,
-6.021576881408691,
-2.4503180980682373,
... | [
-912810.3125
] | [
116.31188201904297,
-35.98308181762695,
-192.33595275878906,
3.5458314418792725,
-6.531211853027344,
-4.457297325134277,
-15.901056289672852,
-2.0085601806640625,
11.736642837524414,
-14.582895278930664,
3.8238601684570312,
21.181819915771484,
-87.506103515625,
119.4419174194336,
246.199... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
2.299125909805298,
2.995076894760132,
-2.172297954559326,
1.560333013534546,
2.80245304107666,
-2.945979118347168,
2.6482388973236084,
2.0343780517578125,
-1.8028899431228638,
3.1396849155426025,
3.5220890045166016,
-2.6190359592437744,
1.6758179664611816,
3.831096887588501,
-1.051851987... | [
-913479.125
] | [
1.298211932182312,
4.555269718170166,
1.812832236289978,
-1.0675318241119385,
-1.4604181051254272,
-1.7295022010803223,
0.8483956456184387,
-3.5077760219573975,
0.2512885332107544,
2.2335057258605957,
-0.07315685600042343,
-1.9762786626815796,
0.16305632889270782,
-5.3408002853393555,
-2... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
3.2788310050964355,
0.6734319925308228,
-1.5102490186691284,
3.69848895072937,
-0.37676599621772766,
-1.612902045249939,
4.084782123565674,
1.3482639789581299,
-2.2172470092773438,
2.303170919418335,
0.7119429707527161,
-2.089076042175293,
3.2307848930358887,
1.01567804813385,
-0.3077400... | [
-912738.125
] | [
49.30504608154297,
-89.64777374267578,
-364.6661682128906,
-13.03971004486084,
21.425931930541992,
-3.848921298980713,
-50.71596145629883,
-37.33218765258789,
44.97972106933594,
23.210166931152344,
-1.8354411125183105,
13.119452476501465,
-19.213029861450195,
148.52346801757812,
395.5627... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-0.8353099822998047,
-2.46920108795166,
-0.6766780018806458,
0.006397000048309565,
-1.780648946762085,
-0.6603670120239258,
-0.9650179743766785,
-2.816899061203003,
-1.6985679864883423,
-0.5988289713859558,
-3.3172829151153564,
-0.037973999977111816,
-2.0797739028930664,
-1.737522959709167... | [
-913483.375
] | [
-3.3286707401275635,
4.18607759475708,
2.3768928050994873,
2.1645965576171875,
0.39670100808143616,
-0.36106353998184204,
0.7293000817298889,
-1.9819278717041016,
-2.163677453994751,
0.9166491627693176,
-2.673377752304077,
0.10361111164093018,
1.8129199743270874,
-2.9948503971099854,
-1.... |
[H:25][c:22]1[c:21]([c:20]([n:19][c:18]([c:23]1[H:24])[C:16](=[O:17])[N:15]([c:28]2[c:29]([c:30]([c:31]([n:32][c:33]2[H:34])[H:35])[H:36])[H:37])[C@@:14]([H:38])([c:9]3[c:10]([c:11]([c:6]([c:7]([c:8]3[H:60])[H:61])[C:5]([H:66])([C:1]([H:2])([H:3])[H:4])[C:62]([H:63])([H:64])[H:65])[H:12])[H:13])[C:39](=[O:40])[N:41]([H... | [
6.511287212371826,
2.0090179443359375,
1.0282330513000488,
6.543100833892822,
1.1934529542922974,
1.7461880445480347,
6.08121395111084,
2.880018949508667,
1.5176260471343994,
7.530909061431885,
2.245389938354492,
0.7318050265312195,
5.6798930168151855,
1.623278021812439,
-0.1969739943742... | [
-913486.8125
] | [
-2.0252792835235596,
2.3916516304016113,
-5.415150165557861,
0.43651020526885986,
-2.2547948360443115,
2.5021986961364746,
0.19715698063373566,
1.6399288177490234,
2.2766387462615967,
3.0789012908935547,
0.3163604438304901,
0.4638991057872772,
3.057386875152588,
-3.027665615081787,
2.219... |
[H:25][c:22]1[c:21]([c:20]([n:19][c:18]([c:23]1[H:24])[C:16](=[O:17])[N:15]([c:28]2[c:29]([c:30]([c:31]([n:32][c:33]2[H:34])[H:35])[H:36])[H:37])[C@@:14]([H:38])([c:9]3[c:10]([c:11]([c:6]([c:7]([c:8]3[H:60])[H:61])[C:5]([H:66])([C:1]([H:2])([H:3])[H:4])[C:62]([H:63])([H:64])[H:65])[H:12])[H:13])[C:39](=[O:40])[N:41]([H... | [
-6.410807132720947,
-0.06649000197649002,
0.6405150294303894,
-6.02986478805542,
-1.0583959817886353,
0.1761920005083084,
-7.386190891265869,
0.06785699725151062,
0.6137880086898804,
-5.978600978851318,
0.022414999082684517,
1.5212490558624268,
-5.934414863586426,
0.8502820134162903,
-0.... | [
-912834.1875
] | [
66.01235961914062,
-69.73471069335938,
-171.46755981445312,
-31.089141845703125,
15.247820854187012,
31.34703254699707,
-109.90396881103516,
-5.972330570220947,
12.809052467346191,
47.649906158447266,
24.359310150146484,
90.298095703125,
55.09273910522461,
96.35157012939453,
336.47879028... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
-6.119750022888184,
-4.040366172790527,
-1.7342820167541504,
-6.485825061798096,
-2.997576951980591,
-0.7158780097961426,
-7.513539791107178,
-3.268657922744751,
0.1799899935722351,
-7.886455059051514,
-2.3433520793914795,
1.1355220079421997,
-7.239912986755371,
-1.125754952430725,
1.209... | [
-913483.6875
] | [
0.2457258403301239,
1.3719273805618286,
0.6796663999557495,
-2.281066656112671,
0.5026612281799316,
2.4051451683044434,
-0.9239538311958313,
-0.7372996211051941,
0.6606636047363281,
1.5142602920532227,
-0.9942872524261475,
-2.225590467453003,
-1.741655707359314,
2.583853006362915,
3.3955... |
[H:25][c:22]1[c:21]([c:20]([n:19][c:18]([c:23]1[H:24])[C:16](=[O:17])[N:15]([c:28]2[c:29]([c:30]([c:31]([n:32][c:33]2[H:34])[H:35])[H:36])[H:37])[C@@:14]([H:38])([c:9]3[c:10]([c:11]([c:6]([c:7]([c:8]3[H:60])[H:61])[C:5]([H:66])([C:1]([H:2])([H:3])[H:4])[C:62]([H:63])([H:64])[H:65])[H:12])[H:13])[C:39](=[O:40])[N:41]([H... | [
-3.96995210647583,
-4.937872886657715,
-0.7261549830436707,
-4.361855983734131,
-5.887948036193848,
-0.5821920037269592,
-3.71500301361084,
-4.794707775115967,
-1.9137059450149536,
-4.618556976318359,
-4.1531548500061035,
-0.5392100214958191,
-2.6586220264434814,
-5.025883197784424,
-0.2... | [
-912863.875
] | [
9.931497573852539,
-33.06962966918945,
-149.111328125,
-39.837886810302734,
-39.1227912902832,
-3.2051889896392822,
-30.505189895629883,
-15.09272575378418,
47.435142517089844,
-18.184125900268555,
34.4638557434082,
26.767925262451172,
-6.173722267150879,
172.15504455566406,
227.74874877... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-0.8289769887924194,
-2.347930908203125,
0.5518519878387451,
-0.5934230089187622,
-2.81158709526062,
-0.4033460021018982,
-0.7928339838981628,
-3.103549003601074,
1.3332630395889282,
-0.06997299939393997,
-1.5981769561767578,
0.7621530294418335,
-2.188633918762207,
-1.6617070436477661,
0... | [
-913483.6875
] | [
-4.025937080383301,
4.1418890953063965,
0.6005187630653381,
1.337297797203064,
-2.1157004833221436,
-1.4770267009735107,
0.9183650612831116,
-2.657816171646118,
0.780515730381012,
2.2502424716949463,
0.3347809910774231,
0.3606508672237396,
2.646312713623047,
-2.983245849609375,
-0.949750... |
[H:25][c:22]1[c:21]([c:20]([n:19][c:18]([c:23]1[H:24])[C:16](=[O:17])[N:15]([c:28]2[c:29]([c:30]([c:31]([n:32][c:33]2[H:34])[H:35])[H:36])[H:37])[C@@:14]([H:38])([c:9]3[c:10]([c:11]([c:6]([c:7]([c:8]3[H:60])[H:61])[C:5]([H:66])([C:1]([H:2])([H:3])[H:4])[C:62]([H:63])([H:64])[H:65])[H:12])[H:13])[C:39](=[O:40])[N:41]([H... | [
-6.432284832000732,
-1.0203850269317627,
-1.1739389896392822,
-7.470354080200195,
-1.287081003189087,
-1.360780954360962,
-5.952095031738281,
-0.8226119875907898,
-2.1288299560546875,
-6.4103169441223145,
-0.10671699792146683,
-0.5835170149803162,
-5.7204179763793945,
-2.15333890914917,
... | [
-913482.625
] | [
-0.1683095097541809,
-3.1127920150756836,
5.351964950561523,
-2.6571521759033203,
0.11829513311386108,
-1.4864943027496338,
1.097619652748108,
0.9722012877464294,
-3.0355536937713623,
-0.5062447786331177,
2.6019060611724854,
-0.020907210186123848,
-0.9605920910835266,
0.001087397919036448,... |
[H+:38].[H+:55].[H:25][c:22]1[c:21]([c:20]([n:19][c:18]([c:23]1[H:24])[C:16](=[O:17])[N:15]([c:28]2[c:29]([c:30]([c:31]([n:32][c:33]2[H:34])[H:35])[H:36])[H:37])/[C:14](=[C:9]/3\[C-:8]([C:7](=[C:6]([C:11](=[C:10]3[H:13])[H:12])[C:5]([H:66])([C:1]([H:2])([H:3])[H:4])[C:62]([H:63])([H:64])[H:65])[H:61])[H:60])/[C:39](=[O... | [
-6.5849928855896,
-2.2426230907440186,
0.8325499892234802,
-6.481183052062988,
-1.7197469472885132,
1.6920729875564575,
-6.019164085388184,
-3.126744031906128,
0.8747919797897339,
-7.612760066986084,
-2.4211459159851074,
0.41071900725364685,
-5.843084812164307,
-1.635403037071228,
-0.470... | [
-912970.9375
] | [
-25.10787582397461,
-45.15910339355469,
-146.44931030273438,
0.8568446636199951,
45.41358947753906,
52.658164978027344,
0.1569422334432602,
-42.81216812133789,
20.82265853881836,
14.119256019592285,
-1.1925837993621826,
32.01662826538086,
-14.00839900970459,
259.50634765625,
395.70074462... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-1.0179729461669922,
-1.3327150344848633,
-0.31670698523521423,
-1.259168028831482,
-0.9922230243682861,
0.5669779777526855,
-0.21251200139522552,
-0.5126429796218872,
-0.8351680040359497,
-0.4850820004940033,
-2.303973913192749,
-0.2773819863796234,
-2.2077949047088623,
-1.709594964981079... | [
-912871.75
] | [
73.01054382324219,
-37.99617004394531,
-206.7548828125,
-44.4335823059082,
37.34510040283203,
104.39476776123047,
-52.46450424194336,
-53.081058502197266,
34.00263977050781,
0.0647517591714859,
16.302444458007812,
13.004996299743652,
-125.49427032470703,
153.38023376464844,
317.568450927... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
3.393712043762207,
0.8337069749832153,
-2.419987916946411,
3.0425829887390137,
1.8015949726104736,
-2.7709670066833496,
2.899188995361328,
0.6196939945220947,
-1.474774956703186,
3.1058380603790283,
0.07690100371837616,
-3.1475629806518555,
4.914018154144287,
0.8593490123748779,
-2.24593... | [
-913481.375
] | [
3.7044622898101807,
-2.090796947479248,
-1.905085563659668,
-1.2977780103683472,
1.7897857427597046,
-0.11395502835512161,
-2.225429058074951,
-0.44604894518852234,
1.5762490034103394,
-2.640657424926758,
-1.6676177978515625,
-0.7997888326644897,
-4.1782546043396,
2.5779690742492676,
1.6... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-4.6767377853393555,
-1.999459981918335,
-2.058864116668701,
-3.558655023574829,
-2.3213019371032715,
-2.383089065551758,
-4.682892799377441,
-0.8644919991493225,
-2.451261043548584,
-5.361429214477539,
-2.6196939945220947,
-2.7721450328826904,
-4.9960618019104,
-2.3896849155426025,
-0.8... | [
-912840.1875
] | [
65.01797485351562,
16.84519386291504,
-221.56861877441406,
-55.1245002746582,
11.83784008026123,
18.198944091796875,
-11.44045639038086,
-56.36510467529297,
34.678733825683594,
26.73859214782715,
30.99443244934082,
13.181989669799805,
-46.13789749145508,
89.75489044189453,
238.9410552978... |
[H+:56].[H+:60].[H:25][c:22]1[c:21]([c:20]([n:19][c:18]([c:23]1[H:24])[C:16](=[O:17])[N:15]([c:28]2[c:29]([c:30]([c:31]([n:32][c:33]2[H:34])[H:35])[H:36])[H:37])[C@@:14]([H:38])([C:9]3=[C:8]=[C:7](/[C:6](=[C:5](/[H:66])\[C:1]([H:2])([H:3])[H:4])/[C:11](=[C:10]3[H:13])[H:12])[H:61])[C:39](=[O:40])[N:41]([H:42])[C@@:43]4... | [
-6.011559963226318,
-0.7252870202064514,
0.9545390009880066,
-5.4168829917907715,
-0.611536979675293,
1.8279269933700562,
-5.582395076751709,
-1.5814499855041504,
0.4139930009841919,
-7.081284046173096,
-0.7961680293083191,
1.009526014328003,
-5.687952995300293,
0.25229600071907043,
-0.2... | [
-912917.625
] | [
7.965219020843506,
-25.301380157470703,
-92.48854064941406,
-0.8970392346382141,
12.844120025634766,
17.852493286132812,
-14.20830249786377,
-23.88153648376465,
22.87449836730957,
-7.828036308288574,
-6.404621601104736,
18.0278377532959,
45.840965270996094,
100.95800018310547,
306.128204... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
-1.1615849733352661,
-3.9105288982391357,
2.747878074645996,
-0.969215989112854,
-3.3849101066589355,
1.2592250108718872,
-2.1178829669952393,
-3.2288448810577393,
0.4638980031013489,
-2.191878080368042,
-2.8616790771484375,
-0.8274279832839966,
-1.0360640287399292,
-2.545644998550415,
-... | [
-912869.4375
] | [
-88.82095336914062,
-26.991588592529297,
-90.47251892089844,
-639.6336669921875,
-219.182861328125,
297.7823486328125,
-119.80985260009766,
-56.40496063232422,
32.381202697753906,
17.005374908447266,
-10.42424201965332,
13.109901428222656,
70.52854919433594,
21.324560165405273,
89.462852... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
0.1929289996623993,
0.7903599739074707,
-0.42323899269104004,
-0.203575998544693,
-0.12416800111532211,
-0.8592219948768616,
-0.6430969834327698,
1.3848090171813965,
-0.061402998864650726,
0.8168749809265137,
0.5368019938468933,
0.43177399039268494,
0.9954869747161865,
1.5784410238265991,
... | [
-913484.5625
] | [
1.196344017982483,
-0.8088805675506592,
-4.736730098724365,
-1.1312377452850342,
-2.8118817806243896,
0.8349211812019348,
-1.6576627492904663,
1.1730058193206787,
1.5945106744766235,
0.7803722023963928,
-1.2063167095184326,
2.6684281826019287,
-1.1126024723052979,
-0.16131553053855896,
5... |
[H:51][c:46]1[c:47]([c:48]([c:43]([c:44]([c:45]1[H:52])[H:53])[N:40](/[C:41](=[C-:37]/[C@:15]2([C:16]3=[C:17]([C:20]([C:22]([C:23]([C:24]3=[O:25])([H:26])[H:27])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:21])[H:36])[N+:18](=[c:4]4[c:3]([c:2]([c:7]([c:6]([c:5]4=[N+:13]2[H:14])[H:12])[C:8]([H:9])([H:1... | [
-0.9805189967155457,
-4.928125858306885,
1.614380955696106,
-0.4134629964828491,
-3.841315984725952,
0.6155710220336914,
0.7222300171852112,
-3.006282091140747,
0.8984100222587585,
1.0943470001220703,
-2.0993900299072266,
0.08789099752902985,
0.3619830012321472,
-1.931136965751648,
-1.21... | [
-912865.9375
] | [
-10.840505599975586,
-39.422176361083984,
-110.57905578613281,
-77.64537811279297,
-44.94817352294922,
44.451820373535156,
-141.28480529785156,
-142.65725708007812,
17.693918228149414,
-17.43741226196289,
35.3125,
-101.79557800292969,
-3.013622999191284,
13.430472373962402,
87.5692749023... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
-4.981637954711914,
-0.6812639832496643,
2.1519219875335693,
-5.350493907928467,
-0.17954100668430328,
2.8999619483947754,
-3.8713889122009277,
-0.18464800715446472,
1.9203979969024658,
-4.903356075286865,
-1.772426962852478,
2.2815520763397217,
-5.8317999839782715,
-0.6493639945983887,
... | [
-912804.125
] | [
102.98632049560547,
-67.1512680053711,
-179.21255493164062,
-60.883419036865234,
60.86855697631836,
86.96430206298828,
-62.89118957519531,
-34.26874923706055,
15.71672534942627,
9.315052032470703,
11.980266571044922,
16.26422119140625,
-114.52532196044922,
202.87257385253906,
272.8320617... |
[H+:44].[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])/[C:27](=[C:28](\[H:31])/[C:29](=[C:24]=[N+:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]2[C:48]([C:49]([N:16]([C:17]([C:18]2([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]3[c:10]([c:9]([c:8]([c:7]([c:... | [
-2.0264999866485596,
-2.9892539978027344,
-2.2385199069976807,
-0.8625649809837341,
-3.223529100418091,
-2.2484309673309326,
-2.1704559326171875,
-2.761181116104126,
-3.3994619846343994,
-2.5767319202423096,
-3.8757269382476807,
-1.9688719511032104,
-2.398592948913574,
-1.9121650457382202,... | [
-912748.1875
] | [
119.10221099853516,
-207.1425323486328,
-210.71693420410156,
-53.18714141845703,
9.946355819702148,
12.422357559204102,
1.163830041885376,
-28.368900299072266,
39.61704635620117,
-1.3450127840042114,
-10.893507957458496,
-1.1100044250488281,
-72.54139709472656,
265.8626708984375,
239.770... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
-1.2249300479888916,
-4.506382942199707,
0.8126940131187439,
-2.51029896736145,
-3.950753927230835,
0.671159029006958,
-3.588526964187622,
-4.674164772033691,
0.9140939712524414,
-4.985982894897461,
-4.308847904205322,
0.879052996635437,
-5.236186981201172,
-3.136737108230591,
0.40805301... | [
-912910.375
] | [
6.905954837799072,
-87.56853485107422,
-87.08781433105469,
-60.345191955566406,
-11.767698287963867,
32.23863983154297,
-116.53398895263672,
-150.3502655029297,
33.338932037353516,
51.34608840942383,
-100.133544921875,
27.369857788085938,
-75.72111511230469,
135.41859436035156,
-1.821614... |
[H+:29].[H:51][c:46]1[c:47]([c:48]([c:43]([c:44]([c:45]1[H:52])[H:53])[N:40](/[C:41](=[C-:37]/[C@:15]2([C:16]3=[C:17]([C:20]([C@:22]([C:23]([C:24]3=[O:25])([H:26])[H:27])([C-:28]([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:21])[H:36])[N+:18](=[c:4]4[c:3]([c:2]([c:7]([c:6]([c:5]4=[N+:13]2[H:14])[H:12])[C:8]([H:9])([H... | [
-2.7642810344696045,
-3.332559108734131,
1.596863031387329,
-1.6870100498199463,
-2.6653940677642822,
0.593716025352478,
-0.42635399103164673,
-2.203502893447876,
1.021399974822998,
0.3953480124473572,
-1.66001296043396,
0.2193160057067871,
0.012660999782383442,
-1.4854329824447632,
-1.2... | [
-912892.5
] | [
22.038455963134766,
-61.81670379638672,
-60.66907501220703,
-83.46849822998047,
-48.491458892822266,
117.76522827148438,
-147.640869140625,
-82.9402084350586,
36.793373107910156,
36.3385009765625,
25.873655319213867,
-98.6443862915039,
-25.8931884765625,
6.685944557189941,
94.04693603515... |
[H+:42].[H:63][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:64])[C:5]([H:65])([H:66])[C:1]([H:2])([H:3])[H:4])[N:12]([H:60])[C:13](=[O:14])[C:15]([H:58])([H:59])[N:16]2[C:49]([C:48]([N:19]([C:18]([C:17]2([H:56])[H:57])([H:54])[H:55])[C:20]([H:46])([H:47])[C:21](=[O:22])[N:23]([H:45])[c:24]3[c:29]([c:28]([c:27]([c:26]([c:25]... | [
-3.2149500846862793,
-1.4855480194091797,
-2.2924840450286865,
-3.0065460205078125,
-2.5222599506378174,
-2.721204996109009,
-2.489948034286499,
-1.2570159435272217,
-1.5206650495529175,
-2.8581860065460205,
-0.8522700071334839,
-3.1887969970703125,
-4.699508190155029,
-1.355409026145935,
... | [
-912824.875
] | [
33.8922119140625,
-34.4129638671875,
-109.25897216796875,
3.7177979946136475,
21.39722442626953,
19.94514274597168,
-19.213348388671875,
-2.631850242614746,
14.359023094177246,
-11.959196090698242,
-13.804577827453613,
27.375682830810547,
84.00631713867188,
83.69918060302734,
277.6642761... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:6]4[c:5]([c:4]([c:3]([c:2... | [
8.64779281616211,
2.4036378860473633,
1.6269450187683105,
7.8950700759887695,
1.832015037536621,
0.44312599301338196,
7.722562789916992,
2.657465934753418,
-0.7495759725570679,
6.841465950012207,
2.044495105743408,
-1.783174991607666,
6.171856880187988,
0.686011016368866,
-1.762225985527... | [
-912889.5
] | [
4.068357467651367,
-94.6819839477539,
-31.612548828125,
-75.66094207763672,
-6.436790943145752,
-18.912906646728516,
-111.36707305908203,
-246.01795959472656,
43.75114059448242,
10.580965995788574,
-99.79914855957031,
82.9764633178711,
151.06890869140625,
154.21018981933594,
190.73733520... |
[H+:53].[H:63][c:3]1[c:2]([c:7]([c:6]([c:5]2[c:4]1[N:18]([C:17]3=[C:16]([C:24](=[O:25])[C:23]([C:22]([C:20]3([H:21])[H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:26])[H:27])[C@:15]([N:13]2[H:14])([H:62])/[C-:37]=[C:38](\[C:58]([H:59])([H:60])[H:61])/[N:39]([C:54]([H:55])([H:56])[H:57])/[N+:40](=... | [
-2.156893014907837,
-4.220276832580566,
2.20060396194458,
-1.1794229745864868,
-3.5423240661621094,
1.1081600189208984,
-0.19053900241851807,
-2.5621979236602783,
1.4977259635925293,
0.5514799952507019,
-2.020116090774536,
0.610988974571228,
0.3542979955673218,
-2.3898069858551025,
-0.88... | [
-912811.4375
] | [
-52.53569793701172,
-39.43027877807617,
-97.3360824584961,
-79.99339294433594,
-28.955890655517578,
112.9159164428711,
-133.42518615722656,
-122.74646759033203,
-5.600505828857422,
30.9674015045166,
0.07275723665952682,
-84.85926055908203,
-3.857818603515625,
35.66175079345703,
120.89975... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[c:27]2[c:28]([c:29]([c:24]([c:25]([c:26]2[H:43])[H:44])[N:23]([H:45])[C:21](=[O:22])[C:20]([H:46])([H:47])[N:19]3[C:48]([C:49]([N:16]([C:17]([C:18]3([H:54])[H:55])([H:56])[H:57])[C:15]([H:58])([H:59])[C:13](=[O:14])[N:12]([H:60])[c:11]4[c:10]([c:9]([c:8]([c... | [
1.7477660179138184,
1.6270389556884766,
-3.1424059867858887,
2.007050037384033,
2.306751012802124,
-2.3336570262908936,
1.2131470441818237,
2.1965160369873047,
-3.8989570140838623,
2.664726972579956,
1.2425309419631958,
-3.5842840671539307,
0.87015300989151,
0.4811849892139435,
-2.633476... | [
-913481.875
] | [
0.16895340383052826,
-4.4184675216674805,
0.044795576483011246,
0.8946592807769775,
2.4779438972473145,
1.4606647491455078,
-0.3236331045627594,
1.9095323085784912,
-1.346972942352295,
2.927438735961914,
0.3178960978984833,
-1.466455101966858,
0.9691419005393982,
5.590334892272949,
0.076... |
[H+:42].[H:62][c:4]1[c:3]([c:2]([c:7]([c:6]([c:5]1[H:61])[N:12]([H:60])[C:13](=[O:14])[C:15]([H:58])([H:59])[N:16]2[C:49]([C:48]([N:19]([C:18]([C:17]2([H:56])[H:57])([H:54])[H:55])[C:20]([H:46])([H:47])[C:21](=[O:22])[N:23]([H:45])[c:24]3[c:29]([c:28]([c:27]([c:26]([c:25]3[H:44])[H:43])[C:32]4=[C-:33][C:34](=[C:35]([C:... | [
-8.672712326049805,
-1.3618049621582031,
-1.1640230417251587,
-7.264602184295654,
-1.8711199760437012,
-0.7010409832000732,
-7.0611090660095215,
-3.1422579288482666,
-0.6104360222816467,
-5.982767105102539,
-3.774315118789673,
-0.10809099674224854,
-5.007472038269043,
-3.06377911567688,
... | [
-912793.4375
] | [
-6.686604022979736,
-105.62334442138672,
-58.992286682128906,
-261.0169372558594,
-64.98818969726562,
-98.52713012695312,
-118.542724609375,
-197.47389221191406,
-47.3392333984375,
-97.17762756347656,
-118.5828857421875,
-34.38563537597656,
193.3191680908203,
213.47525024414062,
106.6642... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.