smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1/[C:16](=[C:17]\2/[C:18](=[O:19])[N:20]([C:21](=[S:22])[S:23]2)[C:24]([H:58])([H:59])[C:25]([H:56])([H:57])[C:26]([H:54])([H:55])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C:34]([H:52])([H:53])[C:35]([H:50])([H:51])[N:36]3[C:41]([C:40]([O:39][C:38]([C:37]3([H:48])[... | [
8.173830032348633,
2.2885310649871826,
0.5903599858283997,
8.616873741149902,
1.7778350114822388,
1.4107520580291748,
8.894257545471191,
2.037698984146118,
-0.3587760031223297,
8.247163772583008,
3.33535099029541,
0.5875359773635864,
6.779828071594238,
1.8216019868850708,
0.1134710013866... | [
-1399241
] | [
15.058213233947754,
-63.78053283691406,
-118.14073181152344,
-10.533007621765137,
-10.977787971496582,
19.519412994384766,
-38.44073486328125,
5.457816123962402,
52.280208587646484,
-20.914216995239258,
30.58143424987793,
12.537299156188965,
61.56597137451172,
110.81371307373047,
36.2213... |
[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:52])([H:53])[N:24]3[C:43]([C:42]([N:27]([C:26]([C:25]3([H:50])[H:51])([H:48])[H:49])[C:28]([H:40])([H:41])[c:29]4[c:34]([c:33]([c:32]([c:31]([c:30]4[H:39])[H:38])[Cl:37])[H:36])[H:35]... | [
-1.412423014640808,
-3.8836300373077393,
-1.2307440042495728,
-1.8345489501953125,
-3.1095190048217773,
-0.39936700463294983,
-1.0833890438079834,
-2.3648130893707275,
0.45312801003456116,
0.24521200358867645,
-2.0695090293884277,
0.45542800426483154,
1.0842440128326416,
-2.704152107238769... | [
-1042882.25
] | [
4.3607001304626465,
-2.7543811798095703,
-3.9629464149475098,
-5.611609935760498,
1.238332748413086,
1.6411288976669312,
-5.798961162567139,
2.4664509296417236,
8.699371337890625,
12.582345008850098,
3.730947494506836,
2.3279337882995605,
-13.227370262145996,
-11.432867050170898,
-8.1470... |
[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:52])([H:53])[N:24]3[C:43]([C:42]([N:27]([C:26]([C:25]3([H:50])[H:51])([H:48])[H:49])[C:28]([H:40])([H:41])[c:29]4[c:34]([c:33]([c:32]([c:31]([c:30]4[H:39])[H:38])[Cl:37])[H:36])[H:35]... | [
-1.1558040380477905,
-1.1844359636306763,
-2.2976009845733643,
-1.3542360067367554,
-2.0253939628601074,
-1.4442169666290283,
-2.3538448810577393,
-1.9714020490646362,
-0.519989013671875,
-3.343194007873535,
-1.058102011680603,
-0.31426799297332764,
-3.469743013381958,
-0.00660899979993701... | [
-1042885.125
] | [
-0.7801433801651001,
5.365375518798828,
-3.453455924987793,
1.0888375043869019,
-7.33343505859375,
2.3675036430358887,
0.5766552686691284,
-8.125041961669922,
3.493112087249756,
-9.989574432373047,
5.235976219177246,
5.835620880126953,
15.126143455505371,
-2.516469955444336,
-12.07746505... |
[H:9][c:8]1[c:7]([c:6]([c:5]([c:4]([c:3]1[C:2](=[C:14]([H:63])[C:15]([H:61])([H:62])[C:16]([H:17])([H:60])[C:18]([H:19])([H:20])[C:21]([H:22])([H:59])[C:23]([H:24])([H:25])[C@:26]([H:40])([C:27](=[O:28])[c:29]2[c:34]([c:33]([c:32]([c:31]([c:30]2[H:39])[H:38])[F:37])[H:36])[H:35])[C:41]([H:57])([H:58])[N+:42]3([C:49]([C... | [
-0.24183399975299835,
-0.22092199325561523,
0.2168329954147339,
-0.18343399465084076,
-1.3236479759216309,
0.692255973815918,
0.10509300231933594,
-2.455064058303833,
-0.0948989987373352,
0.08066000044345856,
-2.4646739959716797,
-1.4881550073623657,
0.31682300567626953,
-3.702019929885864... | [
-1138773.875
] | [
16.976871490478516,
47.36107635498047,
-52.50522994995117,
-58.19409942626953,
16.3147029876709,
76.8633804321289,
-4.272558212280273,
-89.50560760498047,
-64.20052337646484,
31.257049560546875,
-109.78646850585938,
-30.74761199951172,
-49.599830627441406,
176.42601013183594,
176.8737945... |
[H+:79].[H:9][c:8]1[c:7]([c:6]([c:5]([c:4]([c:3]1[C:2](=[O:1])[C@:14]([H:63])([C-:64]([H:80])[N:65]([C-:71]([H:72])[H:73])[C:66]([H:77])([H:78])[C:67]([H:75])([H:76])[O+:68]=[C:69]([H:70])[H:74])[C:15]([H:61])([H:62])[C:16]([H:17])([H:60])[C:18]([H:19])([H:20])[C:21]([H:22])([H:59])[C:23]([H:24])([H:25])[C@:26]([H:40])... | [
-0.7360420227050781,
-0.39178499579429626,
0.2945629954338074,
-1.2763689756393433,
0.6364629864692688,
0.222243994474411,
-2.5494399070739746,
0.8243899941444397,
0.9303950071334839,
-3.436547040939331,
-0.45236700773239136,
1.0071990489959717,
-4.6927947998046875,
-0.582165002822876,
1... | [
-1138711.625
] | [
58.97832107543945,
-81.01679229736328,
-20.695465087890625,
-91.6731185913086,
137.59661865234375,
26.759347915649414,
-109.47557067871094,
-78.09400939941406,
23.000835418701172,
24.69011688232422,
-52.487884521484375,
-38.96315002441406,
52.587806701660156,
186.63661193847656,
61.29255... |
[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:52])([H:53])[N:24]3[C:43]([C:42]([N:27]([C:26]([C:25]3([H:50])[H:51])([H:48])[H:49])[C:28]([H:40])([H:41])[c:29]4[c:34]([c:33]([c:32]([c:31]([c:30]4[H:39])[H:38])[Cl:37])[H:36])[H:35]... | [
-0.7691050171852112,
-0.7581340074539185,
-0.393341988325119,
-1.233801007270813,
-1.686553955078125,
0.23542599380016327,
-2.540987014770508,
-1.7938389778137207,
0.6046680212020874,
-3.606653928756714,
-0.968425989151001,
0.4051769971847534,
-3.515619993209839,
0.13110199570655823,
-0.... | [
-1042882.8125
] | [
-0.17217646539211273,
4.45530891418457,
-2.495699167251587,
-1.627617597579956,
-4.987854957580566,
3.239657163619995,
1.0917890071868896,
-6.996517181396484,
3.4198296070098877,
-12.023985862731934,
3.660130262374878,
0.9494086503982544,
19.012147903442383,
-0.7068015336990356,
-4.29566... |
[H:38][c:32]1[c:31]([c:30]([c:35]([n:34][c:33]1[H:37])[Cl:36])[C:28](=[O:29])[N:27]([H:40])[c:16]2[c:15]([c:14]([c:13]3[c:18]([c:17]2[H:26])[c:19]([c:20]([c:11]([n:12]3)[N:10]4[C:43]([C:45]([N:6]([C:7]([C:9]4([H:49])[H:50])([H:8])[H:51])[C:5]([H:52])([H:53])[C:1]([H:2])([H:3])[H:4])([H:46])[H:47])([H:44])[H:48])[H:21])... | [
-8.494996070861816,
-1.3796130418777466,
2.0952670574188232,
-7.992217063903809,
-2.341994047164917,
2.132081985473633,
-9.131224632263184,
-1.351423978805542,
1.2150169610977173,
-9.116296768188477,
-1.2878069877624512,
2.9825289249420166,
-7.499277114868164,
-0.22617299854755402,
2.044... | [
-1042918
] | [
4.632109642028809,
4.408205509185791,
1.4671998023986816,
-0.21305884420871735,
-2.986603021621704,
0.3165394961833954,
-2.124268054962158,
-0.30400893092155457,
-1.8247604370117188,
-1.5780075788497925,
-1.5645971298217773,
2.247424840927124,
-3.7527501583099365,
-2.1538827419281006,
-0... |
[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:52])([H:53])[N:24]3[C:43]([C:42]([N:27]([C:26]([C:25]3([H:50])[H:51])([H:48])[H:49])[C:28]([H:40])([H:41])[c:29]4[c:34]([c:33]([c:32]([c:31]([c:30]4[H:39])[H:38])[Cl:37])[H:36])[H:35]... | [
-0.8772420287132263,
-0.5736590027809143,
-0.18447299301624298,
-0.6201410293579102,
-1.7603720426559448,
-0.16304799914360046,
0.639743983745575,
-2.2745699882507324,
-0.12079700082540512,
1.8597780466079712,
-1.6645820140838623,
-0.0857739970088005,
1.9908039569854736,
-0.393700003623962... | [
-1042881.3125
] | [
1.5843173265457153,
3.4410593509674072,
-0.045529600232839584,
0.26654529571533203,
-5.669253826141357,
0.40522468090057373,
-1.926093578338623,
-7.149883270263672,
-0.10778283327817917,
12.99387264251709,
-0.01318632997572422,
0.19570672512054443,
-19.44890022277832,
4.464325904846191,
... |
[H:37][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[H:36])[S:19](=[O:20])(=[O:21])[N:22]2[C:30]([C:28]([O:27][C:25]([C:23]2([H:24])[H:35])([H:26])[H:34])([H:29])[H:33])([H:31])[H:32])[H:18])[C:10](=[O:11])[N:9]([H:39])[C@:8]([H:40])([C:41](=[O:42])[N:43]([H:58])[c:44]3[c:45]([c:46]([c:47]([c:48]([c:49]3[H:50])[C:51]([H:52... | [
-2.060215950012207,
-3.6120989322662354,
-1.6142959594726562,
-2.5752110481262207,
-3.689152956008911,
-2.592184066772461,
-1.2295939922332764,
-2.7155089378356934,
-1.821390986442566,
-1.5514559745788574,
-4.591055870056152,
-1.5509870052337646,
-3.199336051940918,
-3.444179058074951,
-... | [
-1399005.625
] | [
115.89131927490234,
13.053362846374512,
-116.05657958984375,
1.1056666374206543,
3.080857992172241,
8.404386520385742,
-51.07970428466797,
-53.26346969604492,
20.822540283203125,
7.377131462097168,
13.396079063415527,
1.477803349494934,
-49.0008544921875,
41.66298294067383,
119.618728637... |
[H+:74].[H:9][c:8]1[c:7]([c:6]([c:5]([c:4]([c:3]1[C:2](=[O:1])[C@@:14]([H:63])([C:15]([H:61])([H:62])[C:16]([H:17])([H:60])[C:18]([H:19])([H:20])[C:21]([H:22])([H:59])[C:23]([H:24])([H:25])[C@:26]([H:40])([C:27](=[O:28])[c:29]2[c:34]([c:33]([c:32]([c:31]([c:30]2[H:39])[H:38])[F:37])[H:36])[H:35])[C:41]([H:57])([H:58])[... | [
-1.766510009765625,
-0.6908209919929504,
-0.40222200751304626,
-1.4222890138626099,
0.5039650201797485,
-0.7408580183982849,
-0.4650479853153229,
1.3363239765167236,
0.1249840036034584,
-0.5259770154953003,
0.8274109959602356,
1.467527985572815,
0.32768499851226807,
1.2574870586395264,
2... | [
-1138780.5
] | [
33.45112609863281,
44.1280517578125,
-31.055328369140625,
-42.913082122802734,
-10.855681419372559,
-4.34527063369751,
-150.950927734375,
-167.31333923339844,
-10.911157608032227,
-143.74575805664062,
-114.2543716430664,
-145.18382263183594,
98.89643096923828,
68.85356140136719,
264.6477... |
[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:52])([H:53])[N:24]3[C:43]([C:42]([N:27]([C:26]([C:25]3([H:50])[H:51])([H:48])[H:49])[C:28]([H:40])([H:41])[c:29]4[c:34]([c:33]([c:32]([c:31]([c:30]4[H:39])[H:38])[Cl:37])[H:36])[H:35]... | [
1.4573429822921753,
3.3600211143493652,
0.8227689862251282,
1.2156349420547485,
3.174846887588501,
-0.35354501008987427,
1.7157219648361206,
2.1443419456481934,
-1.0911409854888916,
2.5210371017456055,
1.1001139879226685,
-0.749334990978241,
3.002676010131836,
0.9564149975776672,
0.42498... | [
-1042882.25
] | [
2.8332133293151855,
-1.147810697555542,
5.7093963623046875,
-0.9758334755897522,
4.205105304718018,
-7.546654224395752,
-1.5647691488265991,
3.6504337787628174,
-7.792625427246094,
5.333736419677734,
-10.908024787902832,
-2.3307254314422607,
-7.743699550628662,
15.704237937927246,
9.2898... |
[H:38][c:32]1[c:31]([c:30]([c:35]([n:34][c:33]1[H:37])[Cl:36])[C:28](=[O:29])[N:27]([H:40])[c:16]2[c:15]([c:14]([c:13]3[c:18]([c:17]2[H:26])[c:19]([c:20]([c:11]([n:12]3)[N:10]4[C:43]([C:45]([N:6]([C:7]([C:9]4([H:49])[H:50])([H:8])[H:51])[C:5]([H:52])([H:53])[C:1]([H:2])([H:3])[H:4])([H:46])[H:47])([H:44])[H:48])[H:21])... | [
-9.23165225982666,
-1.6999859809875488,
-0.8312810063362122,
-9.393840789794922,
-1.1231729984283447,
-1.737334966659546,
-10.192582130432129,
-2.030565023422241,
-0.4452269971370697,
-8.642240524291992,
-2.57692289352417,
-1.0848400592803955,
-8.524165153503418,
-0.8354550004005432,
0.2... | [
-1042915.0625
] | [
1.2506107091903687,
3.343684434890747,
6.176673889160156,
-0.7145923376083374,
1.0895110368728638,
-2.4116101264953613,
-2.510899066925049,
-2.6691396236419678,
0.020957015454769135,
0.683770477771759,
-2.8189444541931152,
-1.1674349308013916,
-2.1245360374450684,
-1.9418851137161255,
-5... |
[H:38][c:32]1[c:31]([c:30]([c:35]([n:34][c:33]1[H:37])[Cl:36])[C:28](=[O:29])[N:27]([H:40])[c:16]2[c:15]([c:14]([c:13]3[c:18]([c:17]2[H:26])[c:19]([c:20]([c:11]([n:12]3)[N:10]4[C:43]([C:45]([N:6]([C:7]([C:9]4([H:49])[H:50])([H:8])[H:51])[C:5]([H:52])([H:53])[C:1]([H:2])([H:3])[H:4])([H:46])[H:47])([H:44])[H:48])[H:21])... | [
-5.62260103225708,
-0.8577179908752441,
-3.3297669887542725,
-6.6533379554748535,
-0.9637309908866882,
-3.656593084335327,
-5.217109203338623,
-1.8492170572280884,
-3.1474649906158447,
-5.044734001159668,
-0.38947200775146484,
-4.122684955596924,
-5.565892219543457,
-0.0015610000118613243,... | [
-1042914.625
] | [
1.7505173683166504,
5.867397308349609,
4.1826066970825195,
-2.3125336170196533,
-0.3852293789386749,
-1.008392572402954,
1.2111477851867676,
-2.966707229614258,
-0.37184619903564453,
2.2819714546203613,
-0.4779072105884552,
-3.145893096923828,
-0.9815763831138611,
-3.9719905853271484,
-5... |
[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:52])([H:53])[N:24]3[C:43]([C:42]([N:27]([C:26]([C:25]3([H:50])[H:51])([H:48])[H:49])[C:28]([H:40])([H:41])[c:29]4[c:34]([c:33]([c:32]([c:31]([c:30]4[H:39])[H:38])[Cl:37])[H:36])[H:35]... | [
-1.2095580101013184,
-1.4556100368499756,
-2.356916904449463,
-1.3619450330734253,
-2.205116033554077,
-1.413722038269043,
-2.310408115386963,
-2.0534300804138184,
-0.4476169943809509,
-3.2746729850769043,
-1.1072490215301514,
-0.2724980115890503,
-3.4374520778656006,
-0.13226300477981567,... | [
-1042885.0625
] | [
-0.9286235570907593,
5.13144588470459,
-3.889423131942749,
1.5591435432434082,
-7.186925888061523,
2.804438352584839,
0.36083585023880005,
-7.513416767120361,
3.9167182445526123,
-9.452683448791504,
5.823331356048584,
6.008986949920654,
14.205817222595215,
-3.9827399253845215,
-12.791347... |
[H:38][c:32]1[c:31]([c:30]([c:35]([n:34][c:33]1[H:37])[Cl:36])[C:28](=[O:29])[N:27]([H:40])[c:16]2[c:15]([c:14]([c:13]3[c:18]([c:17]2[H:26])[c:19]([c:20]([c:11]([n:12]3)[N:10]4[C:43]([C:45]([N:6]([C:7]([C:9]4([H:49])[H:50])([H:8])[H:51])[C:5]([H:52])([H:53])[C:1]([H:2])([H:3])[H:4])([H:46])[H:47])([H:44])[H:48])[H:21])... | [
5.190090179443359,
2.8577990531921387,
1.9713259935379028,
5.430068016052246,
3.533622980117798,
1.1551170349121094,
6.024962902069092,
2.8477349281311035,
2.66679310798645,
4.307688236236572,
3.2361040115356445,
2.4809489250183105,
4.924516201019287,
1.4451700448989868,
1.45597898960113... | [
-1042912.625
] | [
-3.4368391036987305,
-6.306011199951172,
-1.0611746311187744,
0.6659772396087646,
3.0526199340820312,
-1.7539751529693604,
1.7507414817810059,
0.3432939946651459,
1.6220940351486206,
-2.4217097759246826,
3.2900094985961914,
0.900468647480011,
1.2128612995147705,
7.122495174407959,
3.5759... |
[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:52])([H:53])[N:24]3[C:43]([C:42]([N:27]([C:26]([C:25]3([H:50])[H:51])([H:48])[H:49])[C:28]([H:40])([H:41])[c:29]4[c:34]([c:33]([c:32]([c:31]([c:30]4[H:39])[H:38])[Cl:37])[H:36])[H:35]... | [
1.8890019655227661,
2.482496976852417,
-1.7896219491958618,
1.506695032119751,
2.21948504447937,
-0.667855978012085,
2.143385887145996,
1.4326879978179932,
0.23301999270915985,
3.292555093765259,
0.7141680121421814,
0.15365800261497498,
4.047224044799805,
0.7451149821281433,
-0.876926004... | [
-1042886.75
] | [
3.828322410583496,
0.7226713299751282,
-5.378188133239746,
-4.151426792144775,
0.46269312500953674,
4.257855415344238,
-7.016143798828125,
2.004603147506714,
7.271678924560547,
11.659671783447266,
-8.28799819946289,
1.9433389902114868,
-10.910177230834961,
12.30901050567627,
-10.45222854... |
[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:52])([H:53])[N:24]3[C:43]([C:42]([N:27]([C:26]([C:25]3([H:50])[H:51])([H:48])[H:49])[C:28]([H:40])([H:41])[c:29]4[c:34]([c:33]([c:32]([c:31]([c:30]4[H:39])[H:38])[Cl:37])[H:36])[H:35]... | [
2.3176069259643555,
1.470196008682251,
1.7416130304336548,
2.5226359367370605,
1.845837950706482,
0.6062939763069153,
1.568411946296692,
1.987866997718811,
-0.35394999384880066,
0.22522999346256256,
1.7584760189056396,
-0.33502599596977234,
-0.4360719919204712,
1.6900169849395752,
0.7543... | [
-1042878.625
] | [
-4.187281131744385,
-0.6352680325508118,
7.318026542663574,
7.072581768035889,
3.4852917194366455,
-3.7962400913238525,
2.685396194458008,
7.281429767608643,
-6.11737585067749,
-11.568060874938965,
-4.506308555603027,
-5.462446689605713,
15.144675254821777,
4.645841598510742,
10.28424549... |
[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:52])([H:53])[N:24]3[C:43]([C:42]([N:27]([C:26]([C:25]3([H:50])[H:51])([H:48])[H:49])[C:28]([H:40])([H:41])[c:29]4[c:34]([c:33]([c:32]([c:31]([c:30]4[H:39])[H:38])[Cl:37])[H:36])[H:35]... | [
-1.474990963935852,
-1.6163560152053833,
1.9689539670944214,
-1.3990119695663452,
-2.5366361141204834,
1.1805319786071777,
-2.1889400482177734,
-2.682321071624756,
0.08001899719238281,
-3.1895899772644043,
-1.9031699895858765,
-0.41964200139045715,
-3.5549240112304688,
-0.8135809898376465,... | [
-1042883.6875
] | [
-2.0748133659362793,
5.79362154006958,
2.482433319091797,
2.4855687618255615,
-7.512328147888184,
-0.8781135082244873,
0.8339903354644775,
-8.111246109008789,
-3.253347396850586,
-7.602046012878418,
4.264201641082764,
-6.036794185638428,
13.158568382263184,
-6.192778587341309,
10.2748136... |
[H:35][c:30]1[c:31]([c:32]([c:27]([c:28]([c:29]1[H:36])[H:37])[S:24](=[O:25])(=[O:26])[N:23]2[C@:22]([C:55]([N:40]([C:39]([C:38]2([H:60])[H:61])([H:58])[H:59])[S:41](=[O:42])(=[O:43])[c:44]3[c:49]([c:48]([c:47]([c:46]([c:45]3[H:54])[H:53])[H:52])[H:51])[H:50])([H:56])[H:57])([H:62])[C:2](=[O:1])[N:3]4[C:4]([C:6]([C:7](... | [
-2.1059460639953613,
-0.5592799782752991,
1.6279250383377075,
-1.2910579442977905,
-0.7795310020446777,
0.5704180002212524,
-1.7163889408111572,
-1.38360595703125,
-0.5145829916000366,
-1.0309840440750122,
-1.8877830505371094,
-1.6650029420852661,
-0.47986701130867004,
-1.1775579452514648,... | [
-1399237.375
] | [
51.836734771728516,
-36.76502990722656,
-80.99655151367188,
-200.28741455078125,
-2.2765533924102783,
98.04314422607422,
-105.58938598632812,
-44.188106536865234,
18.14106559753418,
-72.29327392578125,
-63.34273147583008,
-10.614667892456055,
45.69144058227539,
50.54197311401367,
-19.750... |
[H:12][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:14])[N:3]([H:15])[C:2](=[O:1])[C:16]([H:61])([H:62])[N:17]([C:18]2([C:20]([C:19]2([H:23])[H:24])([H:21])[H:22])[H:25])[S:26](=[O:27])(=[O:28])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:60])[H:59])[S:37](=[O:38])(=[O:39])[N:40]([H:41])[C:42]4([C:47]([C:46]([C:45]([C:... | [
-2.6496291160583496,
-1.0435800552368164,
2.2553610801696777,
-2.820410966873169,
-1.428197979927063,
1.0475330352783203,
-1.9990249872207642,
-2.021641969680786,
0.19724500179290771,
-0.7420520186424255,
-2.442639112472534,
0.36268600821495056,
-0.075143001973629,
-2.3479859828948975,
1... | [
-1399149.25
] | [
12.89278793334961,
-24.433391571044922,
-82.89254760742188,
-95.32949829101562,
22.611223220825195,
121.86658477783203,
-127.22572326660156,
-11.657966613769531,
-89.09384155273438,
-48.43222427368164,
-28.150094985961914,
-133.60430908203125,
-53.38051986694336,
134.79428100585938,
279.... |
[H+:48].[H:38][c:32]1[c:31]([c:30]([c:35]([n:34][c:33]1[H:37])[Cl:36])[C:28](=[O:29])[N:27]([H:40])[c:16]2[c:15]([c:14]([c:13]3[c:18]([c:17]2[H:26])[c:19]([c:20]([c:11]([n:12]3)[N:10]4[C-:43]([C:45]([N:6]([C:7]([C:9]4([H:49])[H:50])([H:8])[H:51])[C:5]([H:52])([H:53])[C:1]([H:2])([H:3])[H:4])([H:46])[H:47])[H:44])[H:21]... | [
-8.883929252624512,
-0.3208700120449066,
-1.8073480129241943,
-8.104948043823242,
-0.15701699256896973,
-2.7277588844299316,
-9.098278999328613,
0.7299000024795532,
-1.5254180431365967,
-9.757198333740234,
-0.8813779950141907,
-2.2821691036224365,
-8.207951545715332,
-1.3389090299606323,
... | [
-1042315.3125
] | [
13.831871032714844,
-11.625874519348145,
-134.26791381835938,
-43.59412384033203,
-5.264678001403809,
38.12289810180664,
-3.6646151542663574,
-28.95111083984375,
14.600765228271484,
14.56522274017334,
31.523284912109375,
11.548407554626465,
-54.72179412841797,
419.1686706542969,
205.3647... |
[H:37][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[H:36])[S:19](=[O:20])(=[O:21])[N:22]2[C:30]([C:28]([O:27][C:25]([C:23]2([H:24])[H:35])([H:26])[H:34])([H:29])[H:33])([H:31])[H:32])[H:18])[C:10](=[O:11])[N:9]([H:39])[C@:8]([H:40])([C:41](=[O:42])[N:43]([H:58])[c:44]3[c:45]([c:46]([c:47]([c:48]([c:49]3[H:50])[C:51]([H:52... | [
-4.995913028717041,
-3.468874931335449,
-1.7048929929733276,
-4.787835121154785,
-4.245281219482422,
-2.553380012512207,
-5.9395270347595215,
-3.1570119857788086,
-1.65768301486969,
-4.445329189300537,
-2.6075260639190674,
-2.104055881500244,
-4.318719863891602,
-4.336431980133057,
-0.41... | [
-1399145.5
] | [
91.3600845336914,
-31.658023834228516,
-109.01310729980469,
-25.869497299194336,
29.60856819152832,
23.02687644958496,
-95.71337127685547,
13.080808639526367,
9.143400192260742,
8.204872131347656,
-1.6507636308670044,
14.509920120239258,
12.809821128845215,
31.66583251953125,
95.12438964... |
[H:38][c:32]1[c:31]([c:30]([c:35]([n:34][c:33]1[H:37])[Cl:36])[C:28](=[O:29])[N:27]([H:40])[c:16]2[c:15]([c:14]([c:13]3[c:18]([c:17]2[H:26])[c:19]([c:20]([c:11]([n:12]3)[N:10]4[C:43]([C:45]([N:6]([C:7]([C:9]4([H:49])[H:50])([H:8])[H:51])[C:5]([H:52])([H:53])[C:1]([H:2])([H:3])[H:4])([H:46])[H:47])([H:44])[H:48])[H:21])... | [
-8.057912826538086,
-0.15085799992084503,
2.1151349544525146,
-8.809547424316406,
-0.09981100261211395,
2.696183919906616,
-7.0864667892456055,
0.35641300678253174,
2.5169429779052734,
-7.860612869262695,
-1.2324390411376953,
1.790442943572998,
-8.38778305053711,
0.44665199518203735,
0.5... | [
-1042363.875
] | [
149.20094299316406,
-29.614025115966797,
-163.0307159423828,
-122.11160278320312,
10.760710716247559,
98.80804443359375,
-45.308509826660156,
-24.105253219604492,
-16.58694839477539,
1.2185248136520386,
24.847089767456055,
31.150634765625,
132.6435546875,
229.03594970703125,
389.84143066... |
[H+:8].[H+:48].[H:42][c:14]1[c:15]([c:16]([c:17]([c:18]2[c:13]1[n:12][c:11]([c:20]([c:19]2[C:22]([H:23])([H:24])[H:25])[H:21])[N+:10]3=[C:43]([C:45]([N:6]=[C:7]([C:9]3([H:49])[H:50])[H:51])([H:46])[H:47])[H:44])[H:26])[N:27]([H:40])/[C:28](=[C:30]\4/[C:31](=[C:32]([C-:33]([N:34]=[C:35]4[Cl:36])[H:37])[H:38])[H:39])/[O-... | [
-6.85175895690918,
-2.180851936340332,
-2.275212049484253,
-7.831056118011475,
-2.256438970565796,
-2.2896790504455566,
-6.312908172607422,
-2.9451770782470703,
-1.8726309537887573,
-6.559514045715332,
-2.259812116622925,
-3.43391489982605,
-6.398024082183838,
-1.0471220016479492,
-1.896... | [
-1042323.25
] | [
25.839200973510742,
-156.3756561279297,
-186.397705078125,
-110.06781768798828,
-16.763731002807617,
10.293941497802734,
20.94159507751465,
-61.10527038574219,
33.13007354736328,
-11.70456314086914,
-1.9644465446472168,
46.33893585205078,
106.65008544921875,
359.5492858886719,
127.319725... |
[H:38][c:32]1[c:31]([c:30]([c:35]([n:34][c:33]1[H:37])[Cl:36])[C:28](=[O:29])[N:27]([H:40])[c:16]2[c:15]([c:14]([c:13]3[c:18]([c:17]2[H:26])[c:19]([c:20]([c:11]([n:12]3)[N:10]4[C:43]([C:45]([N:6]([C:7]([C:9]4([H:49])[H:50])([H:8])[H:51])[C:5]([H:52])([H:53])[C:1]([H:2])([H:3])[H:4])([H:46])[H:47])([H:44])[H:48])[H:21])... | [
9.273333549499512,
-0.35185399651527405,
1.3093550205230713,
9.252252578735352,
-0.6222689747810364,
2.2682878971099854,
9.429061889648438,
0.8214470148086548,
1.1167320013046265,
10.21769905090332,
-0.7959030270576477,
0.8386970162391663,
8.086273193359375,
-1.0966730117797852,
0.259759... | [
-1042386.3125
] | [
22.823957443237305,
23.894914627075195,
-176.4957733154297,
-14.801241874694824,
-21.506629943847656,
86.7996597290039,
-20.194915771484375,
-62.400150299072266,
13.78685188293457,
-20.008752822875977,
13.873444557189941,
19.444602966308594,
-2.968837022781372,
415.5997314453125,
34.9965... |
[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:52])([H:53])[N:24]3[C:43]([C:42]([N:27]([C:26]([C:25]3([H:50])[H:51])([H:48])[H:49])[C:28]([H:40])([H:41])[c:29]4[c:34]([c:33]([c:32]([c:31]([c:30]4[H:39])[H:38])[Cl:37])[H:36])[H:35]... | [
-0.014840000309050083,
-3.756582021713257,
-0.2677519917488098,
-0.4576129913330078,
-2.7355189323425293,
-0.6980500221252441,
-1.685528039932251,
-2.324476957321167,
-0.22977100312709808,
-2.474961996078491,
-1.3437880277633667,
-0.5755429863929749,
-3.6721510887145996,
-1.305753946304321... | [
-1042344.625
] | [
32.54282760620117,
-16.614423751831055,
-9.169705390930176,
-58.101112365722656,
42.08379364013672,
-1.9459702968597412,
-111.78074645996094,
-96.89860534667969,
119.35513305664062,
12.253399848937988,
37.91141128540039,
-47.24885559082031,
-56.880760192871094,
67.73588562011719,
38.4597... |
[H:25][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:26])[H:27])[c:15]2[c:14]([c:13]([n:12][c:11]([n:16]2)[N:6]3[C:7](=[C:8]([C:4](=[N:5]3)[N+:2](=[O:3])[O-:1])[H:9])[H:10])[C:29]([F:30])([F:31])[F:32])[H:28])[H:23])[H:24] | [
5.817036151885986,
1.9221340417861938,
0.05541500076651573,
5.087238788604736,
0.951524019241333,
0.007608000189065933,
5.45138692855835,
-0.1954669952392578,
-0.0660569965839386,
3.6870169639587402,
1.2224010229110718,
0.042500998824834824,
2.7844290733337402,
0.2635689973831177,
0.0030... | [
-791974.625
] | [
2.2469685077667236,
7.036898136138916,
0.3986872732639313,
13.51000690460205,
-7.452604293823242,
-0.6640490889549255,
1.1219372749328613,
-7.348536491394043,
-0.41550931334495544,
-46.731014251708984,
9.684267044067383,
1.215517520904541,
24.449861526489258,
-16.503843307495117,
-1.2928... |
[H:25][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:26])[H:27])[c:15]2[c:14]([c:13]([n:12][c:11]([n:16]2)[N:6]3[C:7](=[C:8]([C:4](=[N:5]3)[N+:2](=[O:3])[O-:1])[H:9])[H:10])[C:29]([F:30])([F:31])[F:32])[H:28])[H:23])[H:24] | [
5.847387790679932,
1.872967004776001,
0.058729998767375946,
5.110846042633057,
0.9073770046234131,
0.01259199995547533,
5.466947078704834,
-0.24242399632930756,
-0.05563399940729141,
3.7124741077423096,
1.188634991645813,
0.04304200038313866,
2.8025360107421875,
0.23695999383926392,
-0.0... | [
-791974
] | [
2.3212838172912598,
6.973543167114258,
0.37315770983695984,
13.341078758239746,
-7.435599327087402,
-0.5712752342224121,
1.0844879150390625,
-7.446140289306641,
-0.4200545847415924,
-46.55388259887695,
10.097440719604492,
1.0785350799560547,
24.260263442993164,
-16.764225006103516,
-1.23... |
[H:29][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:30])[H:31])[c:12]2[c:13]([c:14]([n:15][c:10]([n:11]2)[N:6]3[C:5](=[C:4]([C:8](=[N:7]3)[H:9])[N+:2](=[O:1])[O-:3])[H:32])[C:16]([F:17])([F:18])[F:19])[H:20])[H:27])[H:28] | [
-4.935825824737549,
-2.0215721130371094,
-0.028574999421834946,
-4.936308860778809,
-0.8221560120582581,
-0.08435899764299393,
-5.974388122558594,
-0.10625600069761276,
-0.09617500007152557,
-3.8332650661468506,
-0.09410300105810165,
-0.0802839994430542,
-2.5742549896240234,
-0.72889298200... | [
-791685.375
] | [
3.5757994651794434,
-27.404211044311523,
-0.7345568537712097,
-129.11837768554688,
16.217775344848633,
-1.2645738124847412,
10.065406799316406,
-32.06431579589844,
-1.0355406999588013,
65.93038940429688,
-6.136067867279053,
-55.72224807739258,
-120.72978210449219,
337.4452209472656,
52.1... |
[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:52])([H:53])[N:24]3[C:43]([C:42]([N:27]([C:26]([C:25]3([H:50])[H:51])([H:48])[H:49])[C:28]([H:40])([H:41])[c:29]4[c:34]([c:33]([c:32]([c:31]([c:30]4[H:39])[H:38])[Cl:37])[H:36])[H:35]... | [
-2.264514923095703,
-1.4152519702911377,
1.8486560583114624,
-2.3734800815582275,
-1.8303639888763428,
0.6368079781532288,
-1.4198709726333618,
-1.897779941558838,
-0.3488500118255615,
-0.18043699860572815,
-1.791100025177002,
-0.3455300033092499,
0.45969700813293457,
-1.8406389951705933,
... | [
-1042398.8125
] | [
14.458592414855957,
-35.78801727294922,
-83.57331848144531,
-43.11075973510742,
64.69526672363281,
118.13458251953125,
-185.011474609375,
-26.044395446777344,
52.97544479370117,
-13.273717880249023,
6.129214763641357,
-248.35275268554688,
59.56328201293945,
23.958221435546875,
301.260894... |
[H:14][C:13]1=[C:12]([C:11](=[C:16]([H:60])[C:17]2=[S+:23][C:21](=[S:22])[N+:20](=[C:24]([H:58])[H:59])[C:18]2=[O:19])[C:10](=[C:9]([C-:8]1[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:62])[H:61])[H:15].[H:56][C-:25]([H:57])[C:26]([H:54])([H:55])[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C:34]([H:52])([H:53])[... | [
-9.055758476257324,
-1.9349859952926636,
-0.33955299854278564,
-8.745002746582031,
-2.9406230449676514,
-0.8241109848022461,
-9.277216911315918,
-1.9427870512008667,
0.5851590037345886,
-9.809943199157715,
-1.4684970378875732,
-1.048105001449585,
-7.9199299812316895,
-1.3001179695129395,
... | [
-1399225
] | [
-30.091594696044922,
-70.77080535888672,
-230.24827575683594,
-46.30414962768555,
10.841655731201172,
33.9207649230957,
-40.84568786621094,
-5.77351713180542,
152.21145629882812,
7.956148624420166,
-15.948549270629883,
29.946533203125,
95.43639373779297,
52.63589096069336,
52.39184188842... |
[H:28][C:27]1([C:17](=[N+:16]([H:32])[C:15]([H:33])([H:34])[C:12]([H:13])([H:14])[C:10]([H:11])([H:35])[N:9]2[C:5]3=[C:6]([N:7]=[C:8]2[N:36]4[C:41]([C:40]([C:39]([C:38]([C:37]4([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
-1.3223680257797241,
-4.152885913848877,
0.07927100360393524,
-0.21164999902248383,
-3.2137420177459717,
0.0648069977760315,
-0.48611098527908325,
-1.8630499839782715,
0.17526400089263916,
-1.6624070405960083,
-1.4647140502929688,
0.24947500228881836,
0.6775839924812317,
-1.065063953399658... | [
-825168.625
] | [
-7.202337741851807,
-5.700647354125977,
0.4541255831718445,
-4.859755516052246,
-0.9797241687774658,
1.0153865814208984,
7.8518571853637695,
7.5214338302612305,
-0.24967698752880096,
-1.8445707559585571,
0.08351144939661026,
3.2425482273101807,
9.807069778442383,
-13.687176704406738,
-1.... |
[H:42][C:41]1([C:33](=[N+:31]([H:32])[C:30]([H:48])([H:49])[C:29]([H:50])([H:51])[C:26]([H:27])([H:28])[N:25]2[C:5]3=[C:6]([N:7]=[C:8]2[N:9]4[C:16]([C:14]([C:13]([C:12]([C:10]4([H:11])[H:24])([H:22])[H:23])([H:20])[H:21])([H:15])[H:19])([H:17])[H:18])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
-1.439079999923706,
-3.7802510261535645,
-0.6200900077819824,
-0.2924480140209198,
-2.9415040016174316,
-0.30976998805999756,
-0.4781379997730255,
-1.575598955154419,
-0.4308690130710602,
-1.5977139472961426,
-1.127511978149414,
-0.7444630265235901,
0.6814190149307251,
-0.8332880139350891,... | [
-825167
] | [
-6.269441604614258,
-5.620739459991455,
-2.4932384490966797,
-4.015560150146484,
0.5017730593681335,
-3.059519052505493,
10.360899925231934,
6.834771156311035,
4.053496837615967,
-3.609851598739624,
-2.18753981590271,
-2.7275757789611816,
9.069694519042969,
-16.391603469848633,
2.3703649... |
[H:28][C:27]1([C:17](=[N+:16]([H:32])[C:15]([H:33])([H:34])[C:12]([H:13])([H:14])[C:10]([H:11])([H:35])[N:9]2[C:5]3=[C:6]([N:7]=[C:8]2[N:36]4[C:41]([C:40]([C:39]([C:38]([C:37]4([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
-1.2274069786071777,
-3.7977828979492188,
0.350055992603302,
-0.06338600069284439,
-2.9431629180908203,
0.17842599749565125,
-0.3173309862613678,
-1.5904779434204102,
0.028544999659061432,
-1.5002470016479492,
-1.197242021560669,
0.04694899916648865,
0.852226972579956,
-0.8254669904708862,... | [
-825168.0625
] | [
-6.434010028839111,
-5.881922721862793,
1.5174181461334229,
-5.036640644073486,
0.05257574841380119,
-0.02003088966012001,
10.462054252624512,
5.778934001922607,
-0.898864209651947,
-1.065108060836792,
-0.23654165863990784,
0.6272127628326416,
10.295295715332031,
-14.730948448181152,
2.0... |
[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:52])([H:53])[N:24]3[C:43]([C:42]([N:27]([C:26]([C:25]3([H:50])[H:51])([H:48])[H:49])[C:28]([H:40])([H:41])[c:29]4[c:34]([c:33]([c:32]([c:31]([c:30]4[H:39])[H:38])[Cl:37])[H:36])[H:35]... | [
1.5508860349655151,
3.0401270389556885,
1.0542579889297485,
1.3978090286254883,
3.1026229858398438,
-0.2132759988307953,
1.8812639713287354,
2.314793109893799,
-1.1609309911727905,
2.5320510864257812,
1.1373080015182495,
-0.7985590100288391,
2.9179348945617676,
0.1887740045785904,
-1.818... | [
-1042282.1875
] | [
5.637502193450928,
0.1638757288455963,
-101.5814208984375,
-55.99540328979492,
55.19706726074219,
123.45368957519531,
35.89584732055664,
-29.20726776123047,
31.75240707397461,
34.064151763916016,
-75.46721649169922,
-86.5712890625,
-80.66334533691406,
170.53079223632812,
104.838233947753... |
[H:28][C:27]1([C:17](=[N+:16]([H:32])[C:15]([H:33])([H:34])[C:12]([H:13])([H:14])[C:10]([H:11])([H:35])[N:9]2[C:5]3=[C:6]([N:7]=[C:8]2[N:36]4[C:41]([C:40]([C:39]([C:38]([C:37]4([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
-1.4741209745407104,
-4.040803909301758,
0.6311560273170471,
-0.34989500045776367,
-3.1590158939361572,
0.35966500639915466,
-0.48836201429367065,
-1.8141570091247559,
0.6446899771690369,
-1.584962010383606,
-1.3649359941482544,
1.0443309545516968,
0.6831780076026917,
-1.0750060081481934,
... | [
-825165.375
] | [
-6.831658363342285,
-5.57708215713501,
2.526373863220215,
-2.866398572921753,
-1.2651358842849731,
2.854031801223755,
7.24929141998291,
7.484766006469727,
-2.9308385848999023,
-0.21322959661483765,
-3.246192216873169,
5.013905048370361,
9.081134796142578,
-15.719300270080566,
-4.99555683... |
[H:28][C:27]1([C:17](=[N+:16]([H:32])[C:15]([H:33])([H:34])[C:12]([H:13])([H:14])[C:10]([H:11])([H:35])[N:9]2[C:5]3=[C:6]([N:7]=[C:8]2[N:36]4[C:41]([C:40]([C:39]([C:38]([C:37]4([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
-1.2125240564346313,
-3.739917039871216,
0.4543200135231018,
-0.07672099769115448,
-2.866405963897705,
0.20718100666999817,
-0.32587701082229614,
-1.5074429512023926,
0.25575700402259827,
-1.4842519760131836,
-1.1083290576934814,
0.48023200035095215,
0.8252419829368591,
-0.7268540263175964... | [
-825171.375
] | [
-6.368949890136719,
-5.981985569000244,
1.4895002841949463,
-4.42730188369751,
0.5690268874168396,
1.7759757041931152,
9.93647575378418,
5.020798206329346,
-1.709350347518921,
-0.8679344058036804,
-0.999790608882904,
1.6863536834716797,
11.548528671264648,
-14.144913673400879,
-1.2121688... |
[H:42][C:41]1([C:33](=[N+:31]([H:32])[C:30]([H:48])([H:49])[C:29]([H:50])([H:51])[C:26]([H:27])([H:28])[N:25]2[C:5]3=[C:6]([N:7]=[C:8]2[N:9]4[C:16]([C:14]([C:13]([C:12]([C:10]4([H:11])[H:24])([H:22])[H:23])([H:20])[H:21])([H:15])[H:19])([H:17])[H:18])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
-1.8142019510269165,
-3.6345090866088867,
-0.30772098898887634,
-0.538004994392395,
-2.951059103012085,
-0.17337599396705627,
-0.5480830073356628,
-1.5828620195388794,
-0.36588600277900696,
-1.634793996810913,
-1.0143680572509766,
-0.6067600250244141,
0.7238370180130005,
-0.991515994071960... | [
-825171.1875
] | [
-6.928055286407471,
-4.943877696990967,
-0.7520702481269836,
-4.108760833740234,
1.1351983547210693,
-1.938675045967102,
10.180610656738281,
2.5484883785247803,
1.6418901681900024,
-1.66103994846344,
-0.20581822097301483,
-3.046673059463501,
7.848657608032227,
-15.49621295928955,
3.03174... |
[H+:17].[H+:47].[H:35][c:34]1[c:33]([c:32]([c:31]([c:30]([c:29]1[C:28]([H:40])([H:41])[N+:27](=[C:26]([H:48])[H:49])[C-:42]([H:46])[C:43]([H:44])([H:45])[N:24]([C-:25]([H:50])[H:51])[C:23]([H:52])([H:53])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]2=[C:7]([N:8]([C:9]3=[C:14]2[C:13](=[C:12]([C-:11]=[C:10]3[H:18... | [
1.7041620016098022,
2.9152820110321045,
0.7450069785118103,
1.3108769655227661,
3.0356950759887695,
-0.4445340037345886,
1.5689350366592407,
2.3194050788879395,
-1.529289960861206,
2.24202299118042,
1.0822069644927979,
-1.6432149410247803,
2.9287190437316895,
0.4963180124759674,
-0.80698... | [
-1042252.0625
] | [
-4.440579414367676,
-3.8442776203155518,
-70.6856460571289,
-44.5389289855957,
56.494850158691406,
98.19849395751953,
-0.29962021112442017,
-26.2043399810791,
-5.346035957336426,
-59.0990104675293,
18.581790924072266,
-118.35472106933594,
-72.5062026977539,
206.7584991455078,
164.6640930... |
[H:12][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:14])[N:3]([H:15])[C:2](=[O:1])[C:16]([H:61])([H:62])[N:17]([C:18]2([C:20]([C:19]2([H:23])[H:24])([H:21])[H:22])[H:25])[S:26](=[O:27])(=[O:28])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:60])[H:59])[S:37](=[O:38])(=[O:39])[N:40]([H:41])[C:42]4([C:47]([C:46]([C:45]([C:... | [
2.2007999420166016,
1.4433759450912476,
-2.3264501094818115,
2.8277690410614014,
1.213104009628296,
-1.3460630178451538,
2.5164899826049805,
1.8981560468673706,
-0.19041800498962402,
1.2936190366744995,
2.5622949600219727,
0.12341900169849396,
0.4015820026397705,
2.917175054550171,
-0.97... | [
-1399177.875
] | [
2.674633502960205,
-5.162045001983643,
-71.53570556640625,
-91.98483276367188,
63.2297248840332,
70.31319427490234,
-62.595184326171875,
69.0796890258789,
-82.97735595703125,
-18.5757999420166,
1.7159790992736816,
-88.27082824707031,
-126.35186004638672,
65.39579010009766,
427.0710754394... |
[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:52])([H:53])[N:24]3[C:43]([C:42]([N:27]([C:26]([C:25]3([H:50])[H:51])([H:48])[H:49])[C:28]([H:40])([H:41])[c:29]4[c:34]([c:33]([c:32]([c:31]([c:30]4[H:39])[H:38])[Cl:37])[H:36])[H:35]... | [
-1.415850043296814,
-2.973695993423462,
-2.02697491645813,
-1.0869630575180054,
-2.607356071472168,
-0.9903889894485474,
-1.8751499652862549,
-1.673766016960144,
-0.2898150086402893,
-3.122386932373047,
-1.2759000062942505,
-0.7678859829902649,
-3.818794012069702,
-0.6221629977226257,
-0... | [
-1042378.375
] | [
-11.369230270385742,
-55.02659225463867,
-121.93910217285156,
-74.11271667480469,
90.051513671875,
115.35909271240234,
-55.77002716064453,
51.083831787109375,
78.1084976196289,
186.8341827392578,
-182.94363403320312,
-179.692626953125,
-177.09555053710938,
223.1448516845703,
236.80642700... |
[H:28][C:27]1([C:17](=[N+:16]([H:32])[C:15]([H:33])([H:34])[C:12]([H:13])([H:14])[C:10]([H:11])([H:35])[N:9]2[C:5]3=[C:6]([N:7]=[C:8]2[N:36]4[C:41]([C:40]([C:39]([C:38]([C:37]4([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
1.3481669425964355,
3.6347339153289795,
0.5735049843788147,
0.18898600339889526,
2.8082869052886963,
0.27767398953437805,
0.3782710134983063,
1.440453052520752,
0.34136301279067993,
1.5094389915466309,
0.9964939951896667,
0.6165779829025269,
-0.7928609848022461,
0.7066069841384888,
0.060... | [
-825169.1875
] | [
6.508159160614014,
5.727667331695557,
1.7512810230255127,
4.366259574890137,
-0.7134527564048767,
1.9309067726135254,
-9.860260009765625,
-4.452940464019775,
-2.2444045543670654,
0.5698047876358032,
0.5181646347045898,
1.831762671470642,
-10.816380500793457,
14.645252227783203,
-1.918264... |
[H:42][C:41]1([C:33](=[N+:31]([H:32])[C:30]([H:48])([H:49])[C:29]([H:50])([H:51])[C:26]([H:27])([H:28])[N:25]2[C:5]3=[C:6]([N:7]=[C:8]2[N:9]4[C:16]([C:14]([C:13]([C:12]([C:10]4([H:11])[H:24])([H:22])[H:23])([H:20])[H:21])([H:15])[H:19])([H:17])[H:18])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
-1.8796230554580688,
-3.564052104949951,
-0.40088099241256714,
-0.6005539894104004,
-2.8951210975646973,
-0.2270130068063736,
-0.5952939987182617,
-1.5221120119094849,
-0.39572998881340027,
-1.6769360303878784,
-0.942451000213623,
-0.6415899991989136,
0.6770619750022888,
-0.945414006710052... | [
-825167.125
] | [
-6.744805335998535,
-4.835441589355469,
-1.159338116645813,
-4.078460693359375,
0.7064967751502991,
-2.012779474258423,
10.909590721130371,
3.084893226623535,
2.4284987449645996,
-2.0726265907287598,
-0.3673602342605591,
-3.224409818649292,
6.402953147888184,
-15.859814643859863,
2.91353... |
[H:28][C:27]1([C:17](=[N+:16]([H:32])[C:15]([H:33])([H:34])[C:12]([H:13])([H:14])[C:10]([H:11])([H:35])[N:9]2[C:5]3=[C:6]([N:7]=[C:8]2[N:36]4[C:41]([C:40]([C:39]([C:38]([C:37]4([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
-1.2162810564041138,
-4.001935005187988,
0.16433000564575195,
-0.07822100073099136,
-3.1014890670776367,
0.07327000051736832,
-0.37339699268341064,
-1.7510770559310913,
-0.012311999686062336,
-1.5652300119400024,
-1.389246940612793,
-0.032770998775959015,
0.7701060175895691,
-0.93719202280... | [
-825166.375
] | [
-6.25208854675293,
-6.0609259605407715,
0.17987245321273804,
-5.001892566680908,
-0.3861128091812134,
0.036000341176986694,
10.969637870788574,
7.935827255249023,
-1.3652037382125854,
-3.5373384952545166,
-2.2710025310516357,
2.633608818054199,
9.038215637207031,
-15.951236724853516,
0.7... |
[H:28][C:27]1([C:17](=[N+:16]([H:32])[C:15]([H:33])([H:34])[C:12]([H:13])([H:14])[C:10]([H:11])([H:35])[N:9]2[C:5]3=[C:6]([N:7]=[C:8]2[N:36]4[C:41]([C:40]([C:39]([C:38]([C:37]4([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
-3.5542430877685547,
-1.2598929405212402,
-1.596740961074829,
-2.1983449459075928,
-1.2768110036849976,
-1.0685960054397583,
-1.3548710346221924,
-0.21209600567817688,
-1.3942450284957886,
-1.7978689670562744,
0.792493999004364,
-1.9537140130996704,
-0.030393999069929123,
-0.43913701176643... | [
-825167
] | [
-6.705372333526611,
0.5172195434570312,
-2.6624505519866943,
-4.895227909088135,
-0.19329001009464264,
-2.872140407562256,
8.640178680419922,
2.4502975940704346,
4.734518527984619,
0.8130866289138794,
-0.004940130282193422,
-6.966920375823975,
-1.3856093883514404,
-17.894529342651367,
5.... |
[H:49][C:17]1=[C:18]([C@:19]2([C:13](=[C:14]([C:15]1=[O:16])[H:50])[C:12]([C:11]([C@@:10]3([C@@:24]2([C@:26]([C:30]([C@:31]4([C@@:8]3([C:5]([C@:3]([C@:36]4([C:37](=[O:38])[C:39]([H:42])([H:43])[O:40][H:41])[O:44][H:45])([H:4])[C:1]([H:2])([H:56])[H:57])([H:6])[H:7])[H:9])[C:32]([H:33])([H:34])[H:35])([H:46])[H:47])([H:... | [
-3.4594171047210693,
-2.9457459449768066,
0.6278589963912964,
-4.537741184234619,
-2.8373351097106934,
0.6838129758834839,
-2.771343946456909,
-1.6610159873962402,
1.0790430307388306,
-3.058506965637207,
-1.4676140546798706,
2.1152679920196533,
-1.2484849691390991,
-1.7582249641418457,
0... | [
-835709.1875
] | [
0.5961525440216064,
5.306166172027588,
0.6891908645629883,
-2.346144437789917,
-2.154689073562622,
-0.8859541416168213,
-2.833950996398926,
-1.8798820972442627,
2.4152472019195557,
1.4993698596954346,
-0.11446256190538406,
-2.741023063659668,
-3.2341549396514893,
1.8007498979568481,
-1.1... |
[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:52])([H:53])[N:24]3[C:43]([C:42]([N:27]([C:26]([C:25]3([H:50])[H:51])([H:48])[H:49])[C:28]([H:40])([H:41])[c:29]4[c:34]([c:33]([c:32]([c:31]([c:30]4[H:39])[H:38])[Cl:37])[H:36])[H:35]... | [
1.6264840364456177,
3.0147581100463867,
-0.6709510087966919,
1.2725759744644165,
3.193437099456787,
0.35097700357437134,
1.5815329551696777,
2.542654037475586,
1.4234219789505005,
2.2332348823547363,
1.293781042098999,
1.561892032623291,
2.811008930206299,
0.6031829714775085,
0.452825009... | [
-1042320.4375
] | [
111.92203521728516,
-55.21272277832031,
-301.9696960449219,
-176.31695556640625,
131.8589324951172,
225.0533447265625,
-29.564838409423828,
-55.428462982177734,
178.73167419433594,
29.325407028198242,
-29.75047492980957,
-78.67915344238281,
-112.74454498291016,
171.4064178466797,
112.099... |
[H:50][C:18]1=[C:19]([C@:20]2([C:14](=[C:15]([C:16]1=[O:17])[H:51])[C:13]([C:10]([C@@:8]3([C@:25]2([C@:27]([C:30]([C@:32]4([C@:7]3([C:6]([C@:4]([C@:37]4([C:40](=[O:41])[C:42]([H:45])([H:46])[O:43][H:44])[O:38][H:39])([H:5])[C:1]([H:2])([H:3])[H:57])([H:55])[H:56])[H:54])[C:33]([H:34])([H:35])[H:36])([H:31])[H:47])([H:4... | [
4.567905902862549,
1.968418002128601,
0.7390149831771851,
4.562212944030762,
2.8591740131378174,
1.3628389835357666,
4.576675891876221,
2.2777090072631836,
-0.30367401242256165,
3.333906888961792,
1.1309690475463867,
1.0597670078277588,
3.453458070755005,
0.717024028301239,
2.06559395790... | [
-835701
] | [
-4.728400707244873,
-3.4582016468048096,
0.12971459329128265,
1.7275053262710571,
1.734291672706604,
1.46739661693573,
0.9597762823104858,
1.8352999687194824,
-1.6693490743637085,
4.090230941772461,
3.2437517642974854,
1.2318878173828125,
-1.3719415664672852,
1.552852749824524,
-3.603053... |
[H:50][C:18]1=[C:19]([C@:20]2([C:14](=[C:15]([C:16]1=[O:17])[H:51])[C:13]([C:10]([C@@:8]3([C@:25]2([C@:27]([C:30]([C@:32]4([C@:7]3([C:6]([C@:4]([C@:37]4([C:40](=[O:41])[C:42]([H:45])([H:46])[O:43][H:44])[O:38][H:39])([H:5])[C:1]([H:2])([H:3])[H:57])([H:55])[H:56])[H:54])[C:33]([H:34])([H:35])[H:36])([H:31])[H:47])([H:4... | [
-4.55063009262085,
-1.595329999923706,
0.9799010157585144,
-5.443440914154053,
-1.01814603805542,
0.7538740038871765,
-4.694325923919678,
-2.072767972946167,
1.946452021598816,
-3.3244400024414062,
-0.6929739713668823,
1.060897946357727,
-3.532270908355713,
0.06101800128817558,
1.8270479... | [
-835703.6875
] | [
1.728644847869873,
6.876827716827393,
1.186118721961975,
-2.1973440647125244,
-1.0051991939544678,
0.06367503106594086,
-1.0997945070266724,
-2.3904266357421875,
1.3643001317977905,
-4.167288303375244,
-4.737088203430176,
-0.07315567135810852,
0.2740112245082855,
-1.7691560983657837,
0.3... |
[H:28][C:27]1([C:17](=[N+:16]([H:32])[C:15]([H:33])([H:34])[C:12]([H:13])([H:14])[C:10]([H:11])([H:35])[N:9]2[C:5]3=[C:6]([N:7]=[C:8]2[N:36]4[C:41]([C:40]([C:39]([C:38]([C:37]4([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
0.8426640033721924,
4.158270835876465,
-0.4427329897880554,
-0.11175400018692017,
3.0792698860168457,
-0.24014200270175934,
0.35646799206733704,
1.7785179615020752,
-0.2083439975976944,
1.5715680122375488,
1.5430309772491455,
-0.3252139985561371,
-0.6724039912223816,
0.8323420286178589,
... | [
-825166.5625
] | [
6.409088611602783,
6.647129535675049,
-1.3441020250320435,
4.69648551940918,
1.5855185985565186,
-1.323129653930664,
-6.475601673126221,
-8.341654777526855,
1.3958382606506348,
1.6544859409332275,
-0.36083585023880005,
-2.953019380569458,
-12.165003776550293,
12.154687881469727,
0.271538... |
[H+:22].[H+:46].[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])[C-:5]([H:21])/[N:4]=[N:3]\[C:2](=[O:1])[C:23]([H:52])([H:53])[N:24]([C-:25]([H:50])[H:51])[C:43]([H:44])([H:45])[C-:42]([H:47])[N+:27](=[C:26]([H:48])[H:49])[C:28]([H:40])([H:41])[c:29]3[c:34]([c:33]([c:32]([c:31]([c... | [
0.8930479884147644,
3.6366679668426514,
-1.102776050567627,
-0.061521999537944794,
3.108388900756836,
-0.8828799724578857,
-0.19857899844646454,
1.9871710538864136,
-0.3465909957885742,
0.636152982711792,
0.9426040053367615,
0.003788999980315566,
1.857558012008667,
0.9526039958000183,
-0... | [
-1042289.9375
] | [
227.4199676513672,
141.6066131591797,
-77.84677124023438,
-223.1231231689453,
8.720023155212402,
28.598535537719727,
-157.7091522216797,
-167.71755981445312,
96.2040023803711,
-29.34386444091797,
9.064879417419434,
-6.04996395111084,
-11.874710083007812,
110.90998077392578,
4.94304037094... |
[H:28][C:27]1([C:17](=[N+:16]([H:32])[C:15]([H:33])([H:34])[C:12]([H:13])([H:14])[C:10]([H:11])([H:35])[N:9]2[C:5]3=[C:6]([N:7]=[C:8]2[N:36]4[C:41]([C:40]([C:39]([C:38]([C:37]4([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
-2.507469892501831,
-2.6795010566711426,
1.1764309406280518,
-1.2297290563583374,
-2.2199931144714355,
0.6579999923706055,
-0.9284359812736511,
-0.8637009859085083,
0.7644789814949036,
-1.7761679887771606,
-0.05725400149822235,
1.1696799993515015,
0.381303995847702,
-0.5789269804954529,
... | [
-825162.75
] | [
-5.4630279541015625,
-2.4682211875915527,
3.6741833686828613,
-3.231034994125366,
-0.6549586057662964,
3.413682222366333,
5.256894111633301,
4.372320175170898,
-3.745420455932617,
2.595712423324585,
-2.6749110221862793,
5.884156703948975,
5.430539608001709,
-17.84954261779785,
-3.9381852... |
[H:39][C:31]1=[C:32]([C@:33]2([C:27](=[C:28]([C:29]1=[O:30])[H:40])[C:26]([C:24]([C@@:23]3([C@@:21]2([C@@:18]([C:15]([C@:10]4([C@@:9]3([C:6]([C@@:4]([C@@:46]4([C:47](=[O:48])[C:49]([H:52])([H:53])[O:50][H:51])[O:54][H:55])([H:5])[C:1]([H:2])([H:3])[H:57])([H:7])[H:8])[H:56])[C:11]([H:12])([H:13])[H:14])([H:16])[H:17])(... | [
-2.9307360649108887,
3.0291569232940674,
-0.9551979899406433,
-2.385435104370117,
2.938455104827881,
-1.8932280540466309,
-4.002892017364502,
3.0319859981536865,
-1.152603030204773,
-2.5491490364074707,
1.9209589958190918,
0.01694599911570549,
-3.083599090576172,
2.081963062286377,
0.959... | [
-835710.5625
] | [
0.19013336300849915,
-4.800205707550049,
5.575435161590576,
0.5707605481147766,
0.48021718859672546,
-2.448305368423462,
-2.95186185836792,
2.127855062484741,
-1.9682577848434448,
4.0689849853515625,
1.9438986778259277,
-2.863060474395752,
1.9637267589569092,
-1.4976054430007935,
-2.0712... |
[H+:17].[H+:41].[H+:47].[H:46][C-:42]1[C:43]([N:24]([C:25]([C:26]([N:27]1[C:28](=[C:29]2[C:34](=[C:33]([C-:32]([C:31](=[C:30]2[H:39])[H:38])[Cl:37])[H:36])[H:35])[H:40])([H:48])[H:49])([H:50])[H:51])[C:23]([H:52])([H:53])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]3=[C:7]([N:8]([C:9]4=[C:14]3[C:13](=[C:12]([C-... | [
0.9796469807624817,
1.46445894241333,
-1.9084190130233765,
1.331704020500183,
2.3491930961608887,
-1.2226070165634155,
2.380439043045044,
2.4025580883026123,
-0.36213698983192444,
3.0791099071502686,
1.2021470069885254,
-0.2785800099372864,
4.015066146850586,
1.0616159439086914,
0.422977... | [
-1042304.1875
] | [
-0.4991203844547272,
-45.809207916259766,
-42.50966262817383,
-64.0798110961914,
95.3397216796875,
47.99948501586914,
7.556071758270264,
23.783382415771484,
35.06916809082031,
-138.74098205566406,
11.310994148254395,
-120.00695037841797,
59.349143981933594,
175.112060546875,
176.09364318... |
[H:39][C:31]1=[C:32]([C@:33]2([C:27](=[C:28]([C:29]1=[O:30])[H:40])[C:26]([C:24]([C@@:23]3([C@@:21]2([C@@:18]([C:15]([C@:10]4([C@@:9]3([C:6]([C@@:4]([C@@:46]4([C:47](=[O:48])[C:49]([H:52])([H:53])[O:50][H:51])[O:54][H:55])([H:5])[C:1]([H:2])([H:3])[H:57])([H:7])[H:8])[H:56])[C:11]([H:12])([H:13])[H:14])([H:16])[H:17])(... | [
2.881714105606079,
-2.8745861053466797,
-1.1849780082702637,
3.9444069862365723,
-2.8769190311431885,
-1.411497950553894,
2.5929861068725586,
-3.8656771183013916,
-0.8435260057449341,
2.5669169425964355,
-1.8589160442352295,
-0.09793300181627274,
3.1379239559173584,
-2.1137619018554688,
... | [
-835708.9375
] | [
0.604418933391571,
3.4745800495147705,
4.710002899169922,
2.715174436569214,
-2.249936580657959,
-2.384822368621826,
-0.10395974665880203,
-2.9309072494506836,
-0.13555476069450378,
-3.2677409648895264,
-1.7415785789489746,
-5.099000930786133,
-1.8787603378295898,
1.7827847003936768,
-1.... |
[H:49][C:17]1=[C:18]([C@:19]2([C:13](=[C:14]([C:15]1=[O:16])[H:50])[C:12]([C:11]([C@@:10]3([C@@:24]2([C@:26]([C:30]([C@:31]4([C@@:8]3([C:5]([C@:3]([C@:36]4([C:37](=[O:38])[C:39]([H:42])([H:43])[O:40][H:41])[O:44][H:45])([H:4])[C:1]([H:2])([H:56])[H:57])([H:6])[H:7])[H:9])[C:32]([H:33])([H:34])[H:35])([H:46])[H:47])([H:... | [
-3.3703179359436035,
-2.85556697845459,
1.142840027809143,
-3.0690219402313232,
-3.4543099403381348,
1.9988069534301758,
-2.710287094116211,
-1.4834100008010864,
1.2345080375671387,
-3.0116729736328125,
-1.0243439674377441,
2.179213047027588,
-1.1838560104370117,
-1.585129976272583,
1.15... | [
-835710.4375
] | [
0.24508193135261536,
4.929442405700684,
-0.053640615195035934,
0.841015100479126,
-1.6493110656738281,
1.6876153945922852,
-2.321796178817749,
-1.926997184753418,
2.4179069995880127,
1.6738231182098389,
-0.5442266464233398,
-2.5449604988098145,
-3.6117072105407715,
1.616071343421936,
-1.... |
[H:28][C:27]1([C:17](=[N+:16]([H:32])[C:15]([H:33])([H:34])[C:12]([H:13])([H:14])[C:10]([H:11])([H:35])[N:9]2[C:5]3=[C:6]([N:7]=[C:8]2[N:36]4[C:41]([C:40]([C:39]([C:38]([C:37]4([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
-1.8487910032272339,
-3.4656689167022705,
-0.5216689705848694,
-0.5909879803657532,
-2.7572178840637207,
-0.3495979905128479,
-0.5601249933242798,
-1.4151899814605713,
-0.699757993221283,
-1.5915319919586182,
-0.8477129936218262,
-1.1055469512939453,
0.7126410007476807,
-0.8417969942092896... | [
-825167.875
] | [
-5.9332780838012695,
-4.691519737243652,
-2.837614059448242,
-3.972393751144409,
0.2188907116651535,
-4.117212295532227,
13.824524879455566,
3.808999538421631,
4.88573694229126,
-2.4786932468414307,
0.8491960763931274,
-2.888669490814209,
4.940650939941406,
-14.728479385375977,
5.2134895... |
[H:42][C:41]1([C:33](=[N+:31]([H:32])[C:30]([H:48])([H:49])[C:29]([H:50])([H:51])[C:26]([H:27])([H:28])[N:25]2[C:5]3=[C:6]([N:7]=[C:8]2[N:9]4[C:16]([C:14]([C:13]([C:12]([C:10]4([H:11])[H:24])([H:22])[H:23])([H:20])[H:21])([H:15])[H:19])([H:17])[H:18])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
-1.774731993675232,
-3.513221025466919,
0.3741849958896637,
-0.5292729735374451,
-2.771190881729126,
0.26914599537849426,
-0.543857991695404,
-1.4315060377120972,
0.6235179901123047,
-1.6030620336532593,
-0.8854280114173889,
0.9829019904136658,
0.7236019968986511,
-0.8284540176391602,
0.... | [
-825169.625
] | [
-6.048454284667969,
-4.7596235275268555,
2.4046196937561035,
-3.894838571548462,
0.23121494054794312,
3.9117934703826904,
13.073710441589355,
3.6647586822509766,
-4.387831687927246,
-2.5574257373809814,
1.1919280290603638,
3.081249237060547,
6.60183572769165,
-14.53771686553955,
-5.10841... |
[H:42][C:41]1([C:33](=[N+:31]([H:32])[C:30]([H:48])([H:49])[C:29]([H:50])([H:51])[C:26]([H:27])([H:28])[N:25]2[C:5]3=[C:6]([N:7]=[C:8]2[N:9]4[C:16]([C:14]([C:13]([C:12]([C:10]4([H:11])[H:24])([H:22])[H:23])([H:20])[H:21])([H:15])[H:19])([H:17])[H:18])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
-1.4253159761428833,
-3.7005209922790527,
0.24274499714374542,
-0.22789299488067627,
-2.8858280181884766,
0.11553200334310532,
-0.42263999581336975,
-1.5297420024871826,
-0.06688199937343597,
-1.5942879915237427,
-1.095952033996582,
-0.10716799646615982,
0.7766950130462646,
-0.802783012390... | [
-825172.3125
] | [
-6.3132805824279785,
-5.6564483642578125,
1.0208176374435425,
-4.5447611808776855,
0.4114336669445038,
-0.5697218179702759,
9.826775550842285,
3.962480306625366,
0.05804593861103058,
-1.7059956789016724,
0.5171080827713013,
-0.25029006600379944,
10.035006523132324,
-15.204769134521484,
2... |
[H:39][C:31]1=[C:32]([C@:33]2([C:27](=[C:28]([C:29]1=[O:30])[H:40])[C:26]([C:24]([C@@:23]3([C@@:21]2([C@@:18]([C:15]([C@:10]4([C@@:9]3([C:6]([C@:4]([C@@:46]4([C:47](=[O:48])[C:49]([H:52])([H:53])[O:50][H:51])[O:54][H:55])([H:5])[C:1]([H:2])([H:3])[H:57])([H:7])[H:8])[H:56])[C:11]([H:12])([H:13])[H:14])([H:16])[H:17])([... | [
-3.3488759994506836,
-2.728571891784668,
1.19382905960083,
-3.6743040084838867,
-3.027539014816284,
0.20141200721263885,
-2.8627779483795166,
-3.5788300037384033,
1.6662800312042236,
-2.36857008934021,
-1.5624500513076782,
1.1206949949264526,
-2.023343086242676,
-1.3582249879837036,
2.14... | [
-835708.375
] | [
3.478804111480713,
2.619905471801758,
0.978845477104187,
-0.4980317950248718,
-1.0280416011810303,
-0.4551880657672882,
-0.6885351538658142,
-2.327831983566284,
1.9971905946731567,
-3.586693525314331,
-2.2775423526763916,
-3.275704860687256,
-0.4203593134880066,
2.0071372985839844,
-2.48... |
[H:42][C:41]1([C:33](=[N+:31]([H:32])[C:30]([H:48])([H:49])[C:29]([H:50])([H:51])[C:26]([H:27])([H:28])[N:25]2[C:5]3=[C:6]([N:7]=[C:8]2[N:9]4[C:16]([C:14]([C:13]([C:12]([C:10]4([H:11])[H:24])([H:22])[H:23])([H:20])[H:21])([H:15])[H:19])([H:17])[H:18])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
-1.5591310262680054,
-3.6616439819335938,
-0.42423200607299805,
-0.3280999958515167,
-2.920032024383545,
-0.2036290019750595,
-0.4354279935359955,
-1.5399889945983887,
-0.20355500280857086,
-1.5667510032653809,
-1.0308259725570679,
-0.3725210130214691,
0.790224015712738,
-0.884835004806518... | [
-825169.6875
] | [
-6.399221420288086,
-5.255692958831787,
-1.4389559030532837,
-4.445615768432617,
0.15882886946201324,
-1.5939830541610718,
11.365754127502441,
4.326789379119873,
2.6840548515319824,
-2.3940742015838623,
0.3319184184074402,
-1.1790772676467896,
6.743451118469238,
-16.814193725585938,
1.02... |
[H:42][C:41]1([C:33](=[N+:31]([H:32])[C:30]([H:48])([H:49])[C:29]([H:50])([H:51])[C:26]([H:27])([H:28])[N:25]2[C:5]3=[C:6]([N:7]=[C:8]2[N:9]4[C:16]([C:14]([C:13]([C:12]([C:10]4([H:11])[H:24])([H:22])[H:23])([H:20])[H:21])([H:15])[H:19])([H:17])[H:18])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
-1.8075230121612549,
-3.495059013366699,
0.4667699933052063,
-0.559141993522644,
-2.7650279998779297,
0.32003501057624817,
-0.5528659820556641,
-1.4287869930267334,
0.6873229742050171,
-1.5958889722824097,
-0.8818650245666504,
1.0893150568008423,
0.7135909795761108,
-0.8315590023994446,
... | [
-825171.875
] | [
-5.863550662994385,
-4.825417518615723,
2.675184965133667,
-3.711456298828125,
0.4017443060874939,
4.074708938598633,
13.04068660736084,
3.594680070877075,
-4.8083930015563965,
-2.4929492473602295,
0.6411828994750977,
2.756648540496826,
6.385834693908691,
-14.39213752746582,
-5.589735031... |
[H:28][C:27]1([C:17](=[N+:16]([H:32])[C:15]([H:33])([H:34])[C:12]([H:13])([H:14])[C:10]([H:11])([H:35])[N:9]2[C:5]3=[C:6]([N:7]=[C:8]2[N:36]4[C:41]([C:40]([C:39]([C:38]([C:37]4([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])[N:52]([C:53](=[O:54])[N:2]([C:3]3=[O:4])[C:1]([H:59])([H:60])[H:61])... | [
-3.292268991470337,
-1.0795860290527344,
2.300318956375122,
-2.085692882537842,
-1.088150978088379,
1.4862560033798218,
-1.2231090068817139,
0.005018000025302172,
1.5834870338439941,
-1.5717029571533203,
1.0390260219573975,
2.1557979583740234,
-0.014448000118136406,
-0.21686500310897827,
... | [
-825167.6875
] | [
-6.362882137298584,
0.6710442900657654,
4.04732084274292,
-3.9388492107391357,
0.0196478683501482,
3.6739237308502197,
7.611743927001953,
2.558079242706299,
-8.350690841674805,
0.5387884378433228,
1.7575575113296509,
7.795416831970215,
-1.9578735828399658,
-18.05296516418457,
-4.20405912... |
[H+:25].[H+:56].[H:39][C:31]1=[C:32]([C@:33]2([C:27](=[C:28]([C:29]1=[O:30])[H:40])[C:26]([C+:24]([C@@:23]3([C@@:21]2([C@@:18]([C:15]([C@:10]4([C-:9]3[C:6]([C@@:4]([C@@:46]4([C-:47]([C:49]([H:52])([H:53])[O:50][H:51])[O-:48])[O:54][H:55])([H:5])[C:1]([H:2])([H:3])[H:57])([H:7])[H:8])[C:11]([H:12])([H:13])[H:14])([H:16]... | [
-2.5555310249328613,
2.3395628929138184,
-2.0907540321350098,
-3.453794002532959,
2.2972140312194824,
-2.5985469818115234,
-2.125420093536377,
3.466377019882202,
-2.1410999298095703,
-2.5353429317474365,
1.6895370483398438,
-0.8086310029029846,
-3.2750070095062256,
2.100986957550049,
-0.... | [
-835237
] | [
92.45934295654297,
37.78693389892578,
-98.60057830810547,
-55.85326385498047,
9.014405250549316,
-11.224715232849121,
-24.088390350341797,
-60.76089096069336,
10.029125213623047,
40.69395446777344,
-80.9857177734375,
-24.993043899536133,
-81.17156219482422,
52.00271224975586,
72.28823089... |
[H:39][C:31]1=[C:32]([C@:33]2([C:27](=[C:28]([C:29]1=[O:30])[H:40])[C:26]([C:24]([C@@:23]3([C@@:21]2([C@@:18]([C:15]([C@:10]4([C@@:9]3([C:6]([C@@:4]([C@@:46]4([C:47](=[O:48])[C:49]([H:52])([H:53])[O:50][H:51])[O:54][H:55])([H:5])[C:1]([H:2])([H:3])[H:57])([H:7])[H:8])[H:56])[C:11]([H:12])([H:13])[H:14])([H:16])[H:17])(... | [
-2.8635549545288086,
-2.251847982406616,
2.092971086502075,
-2.1816699504852295,
-1.7672059535980225,
2.7890470027923584,
-3.8821539878845215,
-1.9877339601516724,
2.3660199642181396,
-2.581160068511963,
-1.8326259851455688,
0.6572319865226746,
-3.335653066635132,
-2.2822930812835693,
0.... | [
-835707.1875
] | [
-1.0586926937103271,
1.5070136785507202,
-6.322200298309326,
0.9969660043716431,
-0.23820535838603973,
1.5957783460617065,
-2.5528318881988525,
-0.4674340486526489,
2.7337100505828857,
2.5160014629364014,
2.6389782428741455,
4.744946479797363,
1.0534703731536865,
2.234586000442505,
-0.61... |
[H:29][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:30])[H:31])[S:18](=[O:19])(=[O:20])[N:17]2[C:32]([C:33]([N+:14](=[C:13]([H:42])[H:43])[C:15]([C:16]2([H:38])[H:39])([H:40])[H:41])([H:34])[H:35])([H:36])[H:37])[H:27])[H:28].[H:50][C-:49]([H:60])[C@:51]([H:59])([C:52]([H:53])([H:54])[H:55])[C:56]([H:57])([H:58])[C:46]1... | [
-2.6529579162597656,
-4.161798000335693,
2.0155270099639893,
-2.455328941345215,
-5.039484977722168,
1.2708560228347778,
-3.4719440937042236,
-4.1181230545043945,
2.4692139625549316,
-1.790024995803833,
-4.169713973999023,
2.5790629386901855,
-2.7418739795684814,
-3.1451659202575684,
1.0... | [
-1399107.5
] | [
124.38043975830078,
-68.36768341064453,
-175.30821228027344,
-21.894309997558594,
12.117974281311035,
48.595069885253906,
-156.2166290283203,
-2.2082479000091553,
89.23944854736328,
41.56502151489258,
18.241872787475586,
29.96261215209961,
-215.26211547851562,
29.65927505493164,
136.8553... |
[H:49][C:17]1=[C:18]([C@:19]2([C:13](=[C:14]([C:15]1=[O:16])[H:50])[C:12]([C:11]([C@@:10]3([C@@:24]2([C@:26]([C:30]([C@:31]4([C@@:8]3([C:5]([C@:3]([C@:36]4([C:37](=[O:38])[C:39]([H:42])([H:43])[O:40][H:41])[O:44][H:45])([H:4])[C:1]([H:2])([H:56])[H:57])([H:6])[H:7])[H:9])[C:32]([H:33])([H:34])[H:35])([H:46])[H:47])([H:... | [
3.427053928375244,
2.077791929244995,
2.11907696723938,
3.6330740451812744,
2.942064046859741,
1.4947600364685059,
2.5038249492645264,
1.1124310493469238,
1.3868900537490845,
2.3448660373687744,
0.23824599385261536,
2.020777940750122,
1.1413500308990479,
1.737360954284668,
1.029975056648... | [
-835714.375
] | [
-2.8021554946899414,
-5.109701633453369,
-1.385264277458191,
0.6900849938392639,
1.7259234189987183,
0.0979476347565651,
6.457477569580078,
5.214773654937744,
-3.8728809356689453,
-0.7550312280654907,
-1.0047105550765991,
-0.8953802585601807,
0.03307729214429855,
-1.7831535339355469,
0.4... |
[H:48][C:18]1=[C:17]([C:15](=[O:16])[C:14](=[C:13]([C-:19]1[C:20]([H:21])([H:22])[H:23])[C:12]([H:51])([H:52])[C:11]([H:53])([H:54])[C@@:10]2([C+:24]([C@:26]([C:30]([C@:31]3([C@@:8]2([C:5]([C@:3]([C@:36]3([C:37](=[O:38])[C:39]([H:42])([H:43])[O:40][H:41])[O:44][H:45])([H:4])[C:1]([H:2])([H:56])[H:57])([H:6])[H:7])[H:9]... | [
-3.3866209983825684,
-2.9757750034332275,
0.715158998966217,
-2.982556104660034,
-3.780580997467041,
1.3035680055618286,
-2.594731092453003,
-1.5864189863204956,
1.0293480157852173,
-2.97160005569458,
-1.5144939422607422,
2.0686089992523193,
-1.2072019577026367,
-1.9488860368728638,
0.76... | [
-835098.5
] | [
-15.478897094726562,
37.20245361328125,
-82.44877624511719,
1.6301220655441284,
-0.41980791091918945,
12.601286888122559,
-112.15531158447266,
-60.00595474243164,
19.060447692871094,
25.890138626098633,
15.350350379943848,
-7.459321975708008,
37.8427848815918,
116.53218841552734,
96.3975... |
[H+:13].[H:14][C-:12]([C:10]([H:11])([H:35])[N+:9]1=[C:5]2[C:6](=[N+:52]([C:53](=[O:54])[N:2]([C:3]2=[O:4])[C:1]([H:59])([H:60])[H:61])[C:55]([H:56])([H:57])[H:58])[N:7]=[C:8]1[N:36]3[C:41]([C:40]([C:39]([C:38]([C:37]3([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])[C:15]([H:33])([H:34])[N:16... | [
-1.3042360544204712,
-3.8431589603424072,
-0.15229900181293488,
0.004335999954491854,
-3.049813985824585,
-0.11709800362586975,
-0.17034600675106049,
-1.576704978942871,
-0.11920399963855743,
-1.4335039854049683,
-1.2460570335388184,
-0.20320099592208862,
0.902804970741272,
-1.132755041122... | [
-824576.5625
] | [
11.815143585205078,
-12.567453384399414,
-11.925721168518066,
-43.08235168457031,
2.9902279376983643,
-11.416092872619629,
-435.9764404296875,
-248.06678771972656,
-26.82400131225586,
57.07350158691406,
20.924007415771484,
8.241289138793945,
249.75450134277344,
340.50836181640625,
7.5807... |
[H+:13].[H+:25].[H+:56].[H:43][C-:24]1[C@:23]2([C-:9]3[C@@:10]([C@:46]([C@:4]([C:6]3([H:7])[H:8])([H:5])[C:1]([H:2])([H:3])[H:57])([C-:47]([C:49]([H:52])([H:53])[O:50][H:51])[O-:48])[O:54][H:55])([C:15]([C@:18]([C@@:21]2([C@:33]4([C:32](=[C:31]([C:29](=[O:30])[C:28](=[C:27]4[C:26]1([H:41])[H:42])[H:40])[H:39])[H:38])[C... | [
-2.5069708824157715,
2.4789888858795166,
-1.7993910312652588,
-3.382694959640503,
2.404059886932373,
-2.36012601852417,
-2.167062997817993,
3.6205708980560303,
-1.7556250095367432,
-2.4990880489349365,
1.734536051750183,
-0.5625709891319275,
-3.2442309856414795,
2.1085619926452637,
-0.04... | [
-835308.8125
] | [
79.2288818359375,
43.02627944946289,
-88.01751708984375,
-49.20088577270508,
8.096028327941895,
-7.674744129180908,
-18.311141967773438,
-57.98761749267578,
5.002012729644775,
36.68436813354492,
-70.65168762207031,
-27.569650650024414,
-79.80271911621094,
47.29275131225586,
72.0032348632... |
[H+:20].[H+:39].[H:40][C-:38]1[C:41]([C-:33]([N:34]([C:35]([C:36]1([H:37])[H:44])([H:45])[H:46])[H:47])[N:31]([H:32])[C:30]([H:48])([H:49])[C:29]([H:50])([H:51])[C:26]([H:27])([H:28])[N+:25]2=[C:5]3[C:6](=[N:7][C:8]2=[N+:9]4[C:16]([C:14]([C-:13]([C:12]([C:10]4([H:11])[H:24])([H:22])[H:23])[H:21])([H:15])[H:19])([H:17])... | [
-1.393367052078247,
-3.6082170009613037,
-0.4675520062446594,
-0.11697600036859512,
-2.8069870471954346,
-0.27511000633239746,
-0.27253100275993347,
-1.3376460075378418,
-0.38631299138069153,
-1.5035330057144165,
-1.0007740259170532,
-0.6654229760169983,
0.7753909826278687,
-0.885791003704... | [
-824699.125
] | [
36.79529571533203,
-20.858028411865234,
-55.07512283325195,
-48.262725830078125,
7.1272172927856445,
-15.376694679260254,
-436.83721923828125,
-241.97396850585938,
-77.83955383300781,
40.83662414550781,
21.520978927612305,
14.052793502807617,
317.43603515625,
325.4187927246094,
32.830844... |
[H+:22].[H:48][C-:38]([H:49])[C:39]([H:46])([H:47])[C:40]([H:44])([H:45])[C:41]([H:42])([H:43])[N+:36](=[C:37]([H:50])[H:51])[C:8]1=[N:7][C:6]2=[C:5]([N:9]1[C:10]([H:11])([H:35])[C:12]([H:13])([H:14])[C:15]([H:33])([H:34])[N:16]([H:32])[C:17](=[C:27]([H:28])[H:29])[N:18]([H:31])[C:19]([H:20])([H:30])[C:21](=[C:24]([H:2... | [
-1.2346409559249878,
-3.7775440216064453,
0.31095200777053833,
0.04096699878573418,
-2.9388320446014404,
0.0864500030875206,
-0.19087499380111694,
-1.487396001815796,
-0.1111299991607666,
-1.473781943321228,
-1.2072869539260864,
-0.13744400441646576,
0.8569669723510742,
-0.9989650249481201... | [
-824489.875
] | [
36.07776641845703,
-31.865070343017578,
-48.16434097290039,
-42.40443801879883,
16.003889083862305,
1.7180933952331543,
-377.8915100097656,
-236.64288330078125,
47.6231575012207,
66.05741119384766,
19.59728240966797,
4.131528377532959,
162.0428466796875,
306.7821350097656,
-67.5258636474... |
[H:39][C:31]1=[C:32]([C@:33]2([C:27](=[C:28]([C:29]1=[O:30])[H:40])[C:26]([C:24]([C@@:23]3([C@@:21]2([C@@:18]([C:15]([C@:10]4([C@@:9]3([C:6]([C@@:4]([C@@:46]4([C:47](=[O:48])[C:49]([H:52])([H:53])[O:50][H:51])[O:54][H:55])([H:5])[C:1]([H:2])([H:3])[H:57])([H:7])[H:8])[H:56])[C:11]([H:12])([H:13])[H:14])([H:16])[H:17])(... | [
-2.5391149520874023,
2.678575038909912,
-1.689458966255188,
-1.7955470085144043,
2.317689895629883,
-2.3992249965667725,
-3.52067494392395,
2.6560258865356445,
-2.1586999893188477,
-2.533984899520874,
1.8684970140457153,
-0.39763298630714417,
-3.2377769947052,
2.3441240787506104,
0.29089... | [
-835711.9375
] | [
-3.937209367752075,
-2.502274513244629,
5.578073501586914,
2.3362228870391846,
-0.4586079716682434,
-2.775693893432617,
-0.8642536401748657,
1.4279597997665405,
-2.247108221054077,
-0.12347836047410965,
3.103445529937744,
-2.279386281967163,
2.007255792617798,
-0.9663563966751099,
-1.226... |
[H+:36].[H+:56].[H:39][C:31]1=[C:32]([C@:33]2([C:27](=[C:28]([C:29]1=[O:30])[H:40])[C:26]([C:24]([C@@:23]3([C@@:21]2([C@@:18]([C:15]([C@:10]4([C-:9]3[C:6]([C@@:4]([C@@:46]4([C-:47]([C:49]([H:52])([H:53])[O:50][H:51])[O-:48])[O:54][H:55])([H:5])[C:1]([H:2])([H:3])[H:57])([H:7])[H:8])[C:11]([H:12])([H:13])[H:14])([H:16])... | [
2.658621072769165,
-2.6504459381103516,
-1.6029189825057983,
2.457165002822876,
-3.6836140155792236,
-1.4856970310211182,
2.1087310314178467,
-2.1423308849334717,
-2.470089912414551,
2.599679946899414,
-1.876054048538208,
-0.42569398880004883,
3.251420021057129,
-2.483557939529419,
0.168... | [
-835246.9375
] | [
-8.911276817321777,
2.7577061653137207,
-140.52635192871094,
-24.583690643310547,
-21.44259262084961,
5.140130043029785,
-5.524482727050781,
-26.903423309326172,
24.88399314880371,
-42.467864990234375,
9.92025375366211,
62.8245849609375,
8.213191032409668,
9.25460147857666,
37.6026420593... |
[H+:8].[H+:46].[H:48][C:16]1=[C:17]([C@:18]2([C:12](=[C:13]([C:14]1=[O:15])[H:49])[C:11]([C:9]([C+:7]3[C@@:23]2([C-:25]([C:28]([C@@:29]([C@@:6]3([H:53])[C:5]([H:54])([H:55])[C-:3]([H:4])[C:1]([H:2])([H:56])[H:57])(/[C:34](=[O+:42]\[H:43])/[C:35](=[O:36])[C-:37]([H:40])[H:41])[C:30]([H:31])([H:32])[H:33])([H:44])[H:45])... | [
4.315169811248779,
2.3420560359954834,
0.07598800212144852,
4.395511150360107,
2.1835150718688965,
-1.0878870487213135,
3.275175094604492,
1.7144949436187744,
0.6574599742889404,
3.3179399967193604,
1.6799739599227905,
1.7386469841003418,
1.7669960260391235,
2.040126085281372,
0.16614599... | [
-835203.3125
] | [
115.71519470214844,
-0.6698643565177917,
-115.75592803955078,
0.5970288515090942,
-0.4602977931499481,
52.03248596191406,
-181.41781616210938,
-153.01593017578125,
39.364349365234375,
-1.2742204666137695,
3.644489288330078,
2.962848663330078,
-1.7468531131744385,
18.893238067626953,
273.... |
[H:50][C:18]1=[C:19]([C@:20]2([C:14](=[C:15]([C:16]1=[O:17])[H:51])[C:13]([C:10]([C@@:8]3([C@:25]2([C@:27]([C:30]([C@:32]4([C@:7]3([C:6]([C@:4]([C@:37]4([C:40](=[O:41])[C:42]([H:45])([H:46])[O:43][H:44])[O:38][H:39])([H:5])[C:1]([H:2])([H:3])[H:57])([H:55])[H:56])[H:54])[C:33]([H:34])([H:35])[H:36])([H:31])[H:47])([H:4... | [
4.004986763000488,
2.1297390460968018,
1.043647050857544,
4.043214797973633,
2.7479379177093506,
1.9375849962234497,
4.019773960113525,
2.781748056411743,
0.1736699938774109,
2.7457098960876465,
1.2720810174942017,
1.0841729640960693,
2.8594040870666504,
0.5455880165100098,
1.89451801776... | [
-835704.9375
] | [
-5.04746150970459,
-3.3405041694641113,
-1.1230721473693848,
1.8200976848602295,
1.1844004392623901,
2.0845131874084473,
1.0056225061416626,
2.0243709087371826,
-1.0791659355163574,
3.9598548412323,
2.701763868331909,
1.6459990739822388,
-1.5468679666519165,
2.5700523853302,
-2.346280813... |
[H+:46].[H:50][C:18]1=[C:19]([C@@:20]2([C-:25]([C@:27]([C:30](/[C:32](=[C:37](/[C@@:4]([C:6](/[C:7](=[C:8](/[C:10]([C:13]([C:14]2=[C:15]([C:16]1=[O:17])[H:51])([H:52])[H:53])([H:11])[H:12])\[H:9])/[H:54])([H:55])[H:56])([H:5])[C:1]([H:2])([H:3])[H:57])\[O:38][H:39])/[C:33]([H:34])([H:35])[H:36])([H:31])[H:47])([H:48])[... | [
-3.9361939430236816,
-2.0535171031951904,
1.2652759552001953,
-3.993788003921509,
-2.429080009460449,
2.188426971435547,
-3.753740072250366,
-2.8279240131378174,
0.49595800042152405,
-2.672257900238037,
-1.2284510135650635,
1.1248799562454224,
-2.8224380016326904,
-0.5902550220489502,
1.... | [
-835219.5
] | [
-18.395954132080078,
34.316585540771484,
-155.71051025390625,
-17.117406845092773,
-34.003089904785156,
80.23242950439453,
-15.066023826599121,
-14.7162504196167,
16.454561233520508,
9.726248741149902,
-148.75245666503906,
-124.25568389892578,
-18.88803482055664,
182.3041229248047,
160.2... |
[H:49][C:17]1=[C:18]([C@:19]2([C:13](=[C:14]([C:15]1=[O:16])[H:50])[C:12]([C:11]([C@@:10]3([C@@:24]2([C@:26]([C:30]([C@:31]4([C@@:8]3([C:5]([C@:3]([C@:36]4([C:37](=[O:38])[C:39]([H:42])([H:43])[O:40][H:41])[O:44][H:45])([H:4])[C:1]([H:2])([H:56])[H:57])([H:6])[H:7])[H:9])[C:32]([H:33])([H:34])[H:35])([H:46])[H:47])([H:... | [
-3.4257800579071045,
-2.9075000286102295,
0.9354779720306396,
-3.1800570487976074,
-3.364495038986206,
-0.02375200018286705,
-2.6723549365997314,
-1.5956250429153442,
1.1491270065307617,
-2.846108913421631,
-1.275102972984314,
2.179150104522705,
-1.1687489748001099,
-1.7696919441223145,
... | [
-835709
] | [
-0.8407127261161804,
6.478339672088623,
2.164597749710083,
-0.044907040894031525,
-2.8119919300079346,
-2.9990944862365723,
-0.738145112991333,
-2.650071620941162,
3.076845169067383,
1.0686132907867432,
-0.6826072335243225,
-3.846505880355835,
-2.4934568405151367,
1.6379188299179077,
-0.... |
[H:50][C:18]1=[C:19]([C@:20]2([C:14](=[C:15]([C:16]1=[O:17])[H:51])[C:13]([C:10]([C@@:8]3([C@:25]2([C@:27]([C:30]([C@:32]4([C@:7]3([C:6]([C@:4]([C@:37]4([C:40](=[O:41])[C:42]([H:45])([H:46])[O:43][H:44])[O:38][H:39])([H:5])[C:1]([H:2])([H:3])[H:57])([H:55])[H:56])[H:54])[C:33]([H:34])([H:35])[H:36])([H:31])[H:47])([H:4... | [
-3.8829660415649414,
-1.0654850006103516,
1.8353580236434937,
-3.9919259548187256,
-2.052483081817627,
1.3943339586257935,
-4.7391037940979,
-0.4637790024280548,
1.537693977355957,
-2.574002981185913,
-0.41835901141166687,
1.4017020463943481,
-2.5594229698181152,
0.6116009950637817,
1.77... | [
-835701.5625
] | [
4.518362522125244,
3.4248337745666504,
-1.0375993251800537,
-1.0314686298370361,
-2.2401986122131348,
0.025561558082699776,
-3.1889431476593018,
-0.1634962558746338,
-0.14003242552280426,
-4.390893936157227,
-4.311970233917236,
1.0996485948562622,
0.9097002148628235,
-1.8113902807235718,
... |
[H+:13].[H:39][C:31]1=[C:32]([C@:33]2([C:27](=[C:28]([C:29]1=[O:30])[H:40])[C:26]([C:24]([C@@:23]3([C@@:21]2([C@@:18]([C:15]([C@:10]4([C@@:9]3([C:6]([C@:4]([C@@:46]4([C:47](=[O:48])[C:49]([H:52])([H:53])[O:50][H:51])[O:54][H:55])([H:5])[C:1]([H:2])([H:3])[H:57])([H:7])[H:8])[H:56])[C-:11]([H:12])[H:14])([H:16])[H:17])(... | [
-3.463989019393921,
-2.434103012084961,
1.1696330308914185,
-2.9264090061187744,
-3.3246610164642334,
1.5485539436340332,
-4.215248107910156,
-2.0379679203033447,
1.6533700227737427,
-2.4146039485931396,
-1.356755018234253,
1.0072779655456543,
-2.1473278999328613,
-1.287405014038086,
1.9... | [
-835184.875
] | [
64.51268768310547,
-68.11260223388672,
-154.28819274902344,
-20.723918914794922,
10.491325378417969,
6.980217933654785,
-95.87651824951172,
27.557876586914062,
71.77173614501953,
-79.96590423583984,
-28.745595932006836,
-107.48868560791016,
51.49565124511719,
37.619895935058594,
159.7581... |
[H:50][C:18]1=[C:19]([C@:20]2([C:14](=[C:15]([C:16]1=[O:17])[H:51])[C:13]([C:10]([C@@:8]3([C@@:25]2([C@@:27]([C:30]([C@:31]4([C@:7]3([C:5]([C@@:3]([C@@:36]4([C:37](=[O:38])[C:39]([H:42])([H:43])[O:40][H:41])[O:44][H:45])([H:4])[C:1]([H:2])([H:56])[H:57])([H:6])[H:55])[H:54])[C:32]([H:33])([H:34])[H:35])([H:46])[H:47])(... | [
-3.6922130584716797,
-2.8214240074157715,
0.811706006526947,
-3.885859966278076,
-3.7722411155700684,
0.3210870027542114,
-3.125020980834961,
-1.829800009727478,
-0.19777299463748932,
-3.822180986404419,
-1.7692970037460327,
-1.037034034729004,
-1.7171200513839722,
-2.2262001037597656,
-... | [
-835704.75
] | [
-1.1718555688858032,
4.944666385650635,
-4.775396347045898,
-0.06017211824655533,
-2.557431697845459,
-0.02085740678012371,
-2.351191520690918,
-1.717456579208374,
1.5016928911209106,
2.4904258251190186,
0.7208155393600464,
1.5205605030059814,
1.2530310153961182,
2.300720453262329,
1.567... |
[H+:28].[H+:42].[H+:49].[H:48][C-:38]1[C:39]([C:40]([C:41](=[N+:36]([C:37]1([H:50])[H:51])[C:8]2=[N:7][C:6]3=[C:5]([N:9]2[C:10]([H:11])([H:35])[C:12]([H:13])([H:14])[C:15]([H:33])([H:34])[N:16]([H:32])[C:17]4=[C:27]([C:24]([C:21]([C:19]([N:18]4[H:31])([H:20])[H:30])([H:22])[H:23])([H:25])[H:26])[H:29])[C:3](=[O:4])[N:2... | [
-2.1841630935668945,
-3.293220043182373,
-0.6287019848823547,
-0.7728360295295715,
-2.740649938583374,
-0.4274280071258545,
-0.5683730244636536,
-1.2973120212554932,
-0.7356879711151123,
-1.606376051902771,
-0.7295039892196655,
-1.1849039793014526,
0.6075760126113892,
-1.139132022857666,
... | [
-824557.5
] | [
36.7492561340332,
15.193403244018555,
-64.97395324707031,
-65.23930358886719,
17.50884246826172,
-19.140819549560547,
-333.8801574707031,
-137.82850646972656,
-57.28977966308594,
23.619054794311523,
21.476057052612305,
12.628521919250488,
269.60400390625,
199.16192626953125,
30.808462142... |
[H:50][C:18]1=[C:19]([C@:20]2([C:14](=[C:15]([C:16]1=[O:17])[H:51])[C:13]([C:10]([C@@:8]([C+:25]2[F:26])([H:9])[C-:7]([H:54])[C:6]([H:55])([H:56])[C@@:4]([H:5])([C@:37]([C-:32]([C:33]([H:34])([H:35])[H:36])[C:30]([H:31])([H:47])/[C:27](=[O+:28]/[H:29])/[H:48])([C:40](=[O:41])[C:42]([H:45])([H:46])[O:43][H:44])[O:38][H:... | [
4.7100300788879395,
1.4078539609909058,
1.4557620286941528,
4.879569053649902,
2.176521062850952,
0.6137570142745972,
5.667514801025391,
0.832617998123169,
1.2174110412597656,
3.405447006225586,
0.6091219782829285,
1.207597017288208,
3.3732259273529053,
-0.34089601039886475,
1.8206299543... | [
-835193.625
] | [
24.90380859375,
-91.51700592041016,
-251.12783813476562,
-20.25989532470703,
-13.99718952178955,
33.37744140625,
-31.64469337463379,
3.6318140029907227,
23.703445434570312,
-54.82015609741211,
-6.600489616394043,
23.499732971191406,
6.293583869934082,
33.981510162353516,
1.20004379749298... |
[H+:45].[H:49]/[C-:19]=[C:18](\[H:50])/[C:16](=[O:17])/[C:15](=[C:14]/1\[C:20](=[C:25](/[C@:27]([C:30](/[C:32](=[C:37](/[C@@:4]([C:6](/[C:7](=[C:8](/[C:10]([C:13]1([H:52])[H:53])([H:11])[H:12])\[H:9])/[H:54])([H:55])[H:56])([H:5])[C:1]([H:2])([H:3])[H:57])\[O:38][H:39])/[C:33]([H:34])([H:35])[H:36])([H:31])[H:47])([H:4... | [
-4.503233909606934,
-1.4830050468444824,
1.1532410383224487,
-4.49514102935791,
-2.0146870613098145,
2.0147600173950195,
-4.327498912811279,
-2.1249101161956787,
0.24208900332450867,
-3.2517459392547607,
-0.640267014503479,
1.0728319883346558,
-3.4402759075164795,
0.015626000240445137,
1... | [
-835117.75
] | [
-17.6353816986084,
26.94339942932129,
-140.71372985839844,
-12.90975284576416,
-36.827117919921875,
60.18744659423828,
-17.939102172851562,
-7.530002593994141,
26.9719295501709,
22.110668182373047,
-139.7162322998047,
-99.83642578125,
-25.998716354370117,
177.29261779785156,
153.46362304... |
[H:48][C:16]1=[C:17]([C@:18]2([C:12](=[C:13]([C:14]1=[O:15])[H:49])[C:11]([C:9]([C@@:7]3([C@@:23]2([C@@:25]([C:28]([C@:29]4([C@:6]3([C:5]([C@:3]([C@@:34]4([C:35](=[O:36])[C:37]([H:40])([H:41])[O:38][H:39])[O:42][H:43])([H:4])[C:1]([H:2])([H:56])[H:57])([H:54])[H:55])[H:53])[C:30]([H:31])([H:32])[H:33])([H:44])[H:45])([... | [
-4.225421905517578,
-2.4539411067962646,
-0.2991639971733093,
-4.112713813781738,
-3.534001111984253,
-0.3734219968318939,
-3.0214478969573975,
-1.9067519903182983,
0.453110009431839,
-3.0209929943084717,
-2.3695590496063232,
1.4447970390319824,
-1.6982699632644653,
-2.2771730422973633,
... | [
-835708.0625
] | [
2.4074409008026123,
0.9514921307563782,
4.830567836761475,
-1.1455624103546143,
-2.040822982788086,
-1.391975998878479,
-2.1400773525238037,
-2.0005404949188232,
-2.8676888942718506,
-0.02061668410897255,
2.1096301078796387,
-2.571385383605957,
2.777862787246704,
3.388054370880127,
5.916... |
[H:50][C:18]1=[C:19]([C@:20]2([C:14](=[C:15]([C:16]1=[O:17])[H:51])[C:13]([C:10]([C@@:8]3([C@:25]2([C@:27]([C:30]([C@:32]4([C@:7]3([C:6]([C@:4]([C@:37]4([C:40](=[O:41])[C:42]([H:45])([H:46])[O:43][H:44])[O:38][H:39])([H:5])[C:1]([H:2])([H:3])[H:57])([H:55])[H:56])[H:54])[C:33]([H:34])([H:35])[H:36])([H:31])[H:47])([H:4... | [
3.9141600131988525,
1.062749981880188,
1.781741976737976,
4.7544097900390625,
0.43257299065589905,
1.5002529621124268,
3.9294230937957764,
1.1893709897994995,
2.861910104751587,
2.597593069076538,
0.41668498516082764,
1.3712259531021118,
2.5977320671081543,
-0.6117200255393982,
1.7468899... | [
-835701
] | [
-4.058567523956299,
-3.599827766418457,
-1.123453974723816,
3.3792307376861572,
0.2922029197216034,
0.1794692724943161,
1.2469382286071777,
0.35937610268592834,
2.6695902347564697,
4.667016983032227,
4.621038913726807,
1.6500675678253174,
-0.8420337438583374,
1.718830943107605,
1.2210067... |
[H:49][C:17]1=[C:18]([C@:19]2([C:13](=[C:14]([C:15]1=[O:16])[H:50])[C:12]([C:11]([C@@:10]3([C@@:24]2([C@:26]([C:30]([C@:31]4([C@@:8]3([C:5]([C@:3]([C@:36]4([C:37](=[O:38])[C:39]([H:42])([H:43])[O:40][H:41])[O:44][H:45])([H:4])[C:1]([H:2])([H:56])[H:57])([H:6])[H:7])[H:9])[C:32]([H:33])([H:34])[H:35])([H:46])[H:47])([H:... | [
3.4708409309387207,
-2.7151689529418945,
-1.3398720026016235,
3.1504340171813965,
-3.3060050010681152,
-2.19461989402771,
2.5910511016845703,
-1.4726389646530151,
-1.2261559963226318,
2.593055009841919,
-0.9714660048484802,
-2.1975300312042236,
1.1466189622879028,
-1.8174149990081787,
-0... | [
-835709.625
] | [
-0.263112336397171,
7.013627529144287,
-1.787463903427124,
-0.7957713007926941,
-2.2043938636779785,
-0.6837325692176819,
0.8583328127861023,
-2.816632032394409,
-1.1765550374984741,
-0.7385518550872803,
-1.2218071222305298,
4.180026054382324,
1.4326627254486084,
1.3247660398483276,
0.51... |
[H+:13].[H+:25].[H+:36].[H+:42].[H+:56].[H:38][C-:32]1\[C:31](=[C:29](/[C:28](=[C-:27]/[C:26](=[C:24](\[C@:23]2([C-:9]3[C@@:10]([C@:46]([C@:4]([C:6]3([H:7])[H:8])([H:5])[C:1]([H:2])([H:3])[H:57])([C-:47]([C:49]([H:52])([H:53])[O:50][H:51])[O-:48])[O:54][H:55])([C:15]([C@:18]([C@@:21]2([C:33]1=[C:34]([H:35])[H:37])[F:22... | [
3.236146926879883,
-2.122894048690796,
-2.0999910831451416,
2.782660961151123,
-1.5848679542541504,
-2.9469659328460693,
4.400561809539795,
-1.7965530157089233,
-2.319516897201538,
2.7703189849853516,
-1.8108400106430054,
-0.8050090074539185,
3.3684680461883545,
-2.490963935852051,
-0.21... | [
-835282.4375
] | [
60.52702713012695,
-40.370697021484375,
-143.2066192626953,
-8.864836692810059,
3.1066057682037354,
8.557926177978516,
-60.65726089477539,
-30.687360763549805,
22.66731071472168,
-49.67826461791992,
-15.475265502929688,
59.77201461791992,
0.19816255569458008,
7.98974084854126,
27.1638278... |
[H:50][C:18]1=[C:19]([C@:20]2([C:14](=[C:15]([C:16]1=[O:17])[H:51])[C:13]([C:10]([C@@:8]3([C@:25]2([C@:27]([C:30]([C@:32]4([C@:7]3([C:6]([C@:4]([C@:37]4([C:40](=[O:41])[C:42]([H:45])([H:46])[O:43][H:44])[O:38][H:39])([H:5])[C:1]([H:2])([H:3])[H:57])([H:55])[H:56])[H:54])[C:33]([H:34])([H:35])[H:36])([H:31])[H:47])([H:4... | [
-4.561744213104248,
-1.589347004890442,
0.9668030142784119,
-4.631665229797363,
-2.181457996368408,
1.8764400482177734,
-4.51517391204834,
-2.2616140842437744,
0.11504799872636795,
-3.3216259479522705,
-0.708890974521637,
1.0541460514068604,
-3.5004730224609375,
0.03380800038576126,
1.83... | [
-835702.375
] | [
2.2515788078308105,
4.564876079559326,
0.4617231488227844,
-1.3487207889556885,
-1.690098524093628,
1.8409587144851685,
0.05088595300912857,
-2.3330211639404297,
-1.1495254039764404,
-4.744010925292969,
-5.09285831451416,
-1.8449454307556152,
0.707977831363678,
-1.6556267738342285,
-0.07... |
[H+:25].[H+:42].[H+:56].[H:41][C:26]1=[C:24]([C@:23]2([C-:9]3[C@@:10]([C@:46]([C@:4]([C:6]3([H:7])[H:8])([H:5])[C:1]([H:2])([H:3])[H:57])([C-:47]([C:49]([H:52])([H:53])[O:50][H:51])[O-:48])[O:54][H:55])([C:15]([C@:18]([C@@:21]2([C@@:33]4([C:27]1=[C:28]([C:29](=[O:30])[C:31](=[C:32]4[H:38])[H:39])[H:40])[C:34]([H:35])([... | [
2.8406810760498047,
-2.607167959213257,
-1.788403034210205,
2.275599956512451,
-2.201037883758545,
-2.631761074066162,
3.97798490524292,
-2.417556047439575,
-2.2396390438079834,
2.648715019226074,
-1.9756879806518555,
-0.541608989238739,
3.221743106842041,
-2.662782907485962,
0.066482998... | [
-835258.25
] | [
50.287071228027344,
-49.447364807128906,
-135.85769653320312,
-10.777334213256836,
6.9825921058654785,
-1.586524248123169,
-59.21199417114258,
-24.41953468322754,
32.827484130859375,
-49.260520935058594,
-2.8548035621643066,
68.29673767089844,
1.31825590133667,
12.51650333404541,
28.9455... |
[H:39][C:31]1=[C:32]([C@:33]2([C:27](=[C:28]([C:29]1=[O:30])[H:40])[C:26]([C:24]([C@@:23]3([C@@:21]2([C@@:18]([C:15]([C@:10]4([C@@:9]3([C:6]([C@@:4]([C@@:46]4([C:47](=[O:48])[C:49]([H:52])([H:53])[O:50][H:51])[O:54][H:55])([H:5])[C:1]([H:2])([H:3])[H:57])([H:7])[H:8])[H:56])[C:11]([H:12])([H:13])[H:14])([H:16])[H:17])(... | [
-3.148005962371826,
-2.6981420516967773,
0.8929589986801147,
-4.22744607925415,
-2.659209966659546,
1.0279500484466553,
-2.881387948989868,
-3.6967649459838867,
0.5547879934310913,
-2.693664073944092,
-1.6807719469070435,
-0.14279299974441528,
-3.2191131114959717,
-1.8746689558029175,
-1... | [
-835706.5625
] | [
0.8105122447013855,
3.560701608657837,
-5.042107582092285,
-2.71627140045166,
-1.7034947872161865,
2.0322980880737305,
-0.39274391531944275,
-2.9403464794158936,
0.30886486172676086,
3.2323453426361084,
-2.0218687057495117,
3.9113359451293945,
2.0205025672912598,
0.8777554035186768,
1.05... |
[H+:39].[H:40][C-:38]1[C:41](/[C:33](=[N+:31](/[H:32])\[C:30]([H:48])([H:49])[C:29]([H:50])([H:51])[C:26]([H:27])([H:28])[N+:25]2=[C:5]=[C:6]([N:7]=[C:8]2[N:9]([C:10]([H:11])([H:24])[C-:12]([H:22])[H:23])[C:16]([H:17])([H:18])[C:14]([H:15])([H:19])[C-:13]([H:20])[H:21])[N:52](/[C:53](=[N+:2](\[C:3]#[O+:4])/[C:1]([H:59]... | [
1.3365739583969116,
3.987941026687622,
-0.15097899734973907,
0.3042530119419098,
3.0743589401245117,
-0.14081600308418274,
0.5426869988441467,
1.8580809831619263,
-0.5142769813537598,
1.5987869501113892,
1.3973079919815063,
-0.8491600155830383,
-0.7317619919776917,
0.7738950252532959,
-0... | [
-824630.125
] | [
60.049400329589844,
47.52756118774414,
-111.84191131591797,
-47.42905807495117,
53.22230529785156,
26.749427795410156,
-140.08245849609375,
-166.041259765625,
-27.94184684753418,
77.0691146850586,
23.54468536376953,
-28.66834831237793,
67.5689468383789,
645.74072265625,
257.3860778808594... |
[H:50][C:18]1=[C:19]([C@:20]2([C:14](=[C:15]([C:16]1=[O:17])[H:51])[C:13]([C:10]([C@@:8]3([C@:25]2([C@:27]([C:30]([C@:32]4([C@:7]3([C:6]([C@:4]([C@:37]4([C:40](=[O:41])[C:42]([H:45])([H:46])[O:43][H:44])[O:38][H:39])([H:5])[C:1]([H:2])([H:3])[H:57])([H:55])[H:56])[H:54])[C:33]([H:34])([H:35])[H:36])([H:31])[H:47])([H:4... | [
-4.54804801940918,
-1.9855140447616577,
0.9122819900512695,
-5.448877811431885,
-1.425083041191101,
0.6728389859199524,
-4.715267181396484,
-2.521238088607788,
1.8437360525131226,
-3.360517978668213,
-1.0454859733581543,
1.0823440551757812,
-3.571197986602783,
-0.3998889923095703,
1.9390... | [
-835705.5625
] | [
2.1866326332092285,
6.440605640411377,
1.4983559846878052,
-2.715480327606201,
-1.0679255723953247,
-0.13905292749404907,
-0.8627642393112183,
-2.5394060611724854,
1.1999512910842896,
-4.003042697906494,
-3.197631597518921,
0.7023712992668152,
1.3429731130599976,
-1.6542761325836182,
-1.... |
[H:39][C:31]1=[C:32]([C@:33]2([C:27](=[C:28]([C:29]1=[O:30])[H:40])[C:26]([C:24]([C@@:23]3([C@@:21]2([C@@:18]([C:15]([C@:10]4([C@@:9]3([C:6]([C@@:4]([C@@:46]4([C:47](=[O:48])[C:49]([H:52])([H:53])[O:50][H:51])[O:54][H:55])([H:5])[C:1]([H:2])([H:3])[H:57])([H:7])[H:8])[H:56])[C:11]([H:12])([H:13])[H:14])([H:16])[H:17])(... | [
-3.1691410541534424,
-3.0210299491882324,
0.7412599921226501,
-2.680532932281494,
-2.9941298961639404,
1.7123700380325317,
-4.239337921142578,
-2.8954548835754395,
0.8889740109443665,
-2.6415159702301025,
-1.9370529651641846,
-0.18868699669837952,
-3.1832211017608643,
-2.000041961669922,
... | [
-835707.75
] | [
-0.5684956312179565,
5.474863529205322,
-5.4430975914001465,
0.6808509826660156,
-1.0591480731964111,
2.0634970664978027,
-2.6994006633758545,
-1.7503786087036133,
1.9092180728912354,
2.477482557296753,
-0.3323216140270233,
6.8434929847717285,
1.5880337953567505,
2.0482616424560547,
0.00... |
[H+:36].[H:25][C-:24]([H:43])[C@:23]1([C@@:9]2([C@@:10]([C@:46]([C@@:4]([C:6]2([H:7])[H:8])([H:5])[C:1]([H:2])([H:3])[H:57])([C:47](=[O:48])[C:49]([H:52])([H:53])[O:50][H:51])[O:54][H:55])([C:15]([C@:18]([C@@:21]1([C:33](=[C:34]([H:35])[H:37])/[C:32](=[C:31](/[H:39])\[C:29](=[O:30])[C:28](=[C:27]=[C:26]([H:41])[H:42])[... | [
-3.3621809482574463,
-2.698054075241089,
1.2622289657592773,
-2.799238920211792,
-3.5610649585723877,
1.6664869785308838,
-4.139684200286865,
-2.322859048843384,
1.7146120071411133,
-2.3630549907684326,
-1.5766170024871826,
1.109186053276062,
-2.1102559566497803,
-1.5005979537963867,
2.0... | [
-835089.0625
] | [
70.40043640136719,
-71.15727233886719,
-153.49969482421875,
-20.881107330322266,
9.86022663116455,
6.542237281799316,
-101.49549865722656,
26.200178146362305,
71.36585235595703,
-81.64681243896484,
-31.778017044067383,
-105.5363998413086,
51.18590545654297,
37.623077392578125,
163.563354... |
[H:39][C:31]1=[C:32]([C@:33]2([C:27](=[C:28]([C:29]1=[O:30])[H:40])[C:26]([C:24]([C@@:23]3([C@@:21]2([C@@:18]([C:15]([C@:10]4([C@@:9]3([C:6]([C@:4]([C@@:46]4([C:47](=[O:48])[C:49]([H:52])([H:53])[O:50][H:51])[O:54][H:55])([H:5])[C:1]([H:2])([H:3])[H:57])([H:7])[H:8])[H:56])[C:11]([H:12])([H:13])[H:14])([H:16])[H:17])([... | [
-3.2937369346618652,
-2.2728450298309326,
1.6732430458068848,
-3.9150710105895996,
-1.8894710540771484,
2.2950730323791504,
-3.7105350494384766,
-2.5281739234924316,
0.6743320226669312,
-2.259735107421875,
-1.236875057220459,
1.2181049585342407,
-1.7834500074386597,
-1.1042449474334717,
... | [
-835165.375
] | [
69.25444793701172,
-28.84722137451172,
-155.08843994140625,
-99.5466537475586,
50.8505973815918,
94.97160339355469,
-19.01439666748047,
-5.907011032104492,
22.18257713317871,
-100.08348083496094,
-39.97699737548828,
-65.47599792480469,
94.78236389160156,
47.68503189086914,
145.6398468017... |
[H+:56].[H:39][C:31]1=[C:32]([C@:33]2([C:27](=[C:28]([C:29]1=[O:30])[H:40])[C:26]([C:24]([C@@:23]3([C@@:21]2([C@@:18]([C:15]([C@:10]4([C-:9]3[C:6]([C@@:4]([C@@:46]4([C:47](=[O:48])[C:49]([H:52])([H:53])[O:50][H:51])[O:54][H:55])([H:5])[C:1]([H:2])([H:3])[H:57])([H:7])[H:8])[C:11]([H:12])([H:13])[H:14])([H:16])[H:17])([... | [
2.962449073791504,
-2.517503023147583,
-1.3217370510101318,
2.3920888900756836,
-2.2428059577941895,
-2.2187719345092773,
4.100827217102051,
-2.3459420204162598,
-1.7753440141677856,
2.738943099975586,
-1.7098020315170288,
-0.18219099938869476,
3.3618431091308594,
-2.251671075820923,
0.4... | [
-835226.0625
] | [
51.342262268066406,
-47.86997985839844,
-130.15931701660156,
-8.868184089660645,
4.992589950561523,
-0.6894730925559998,
-59.14834213256836,
-23.311443328857422,
33.86637496948242,
-66.60415649414062,
7.358606338500977,
50.07608413696289,
13.072423934936523,
4.311163902282715,
45.2581405... |
[H:48][C:18]1=[C:17]([C:15](=[O:16])[C:14](=[C:13]([C-:19]1[C:20]([H:21])([H:22])[H:23])[C:12]([H:51])([H:52])[C:11]([H:53])([H:54])[C@@:10]2([C+:24]([C@:26]([C:30]([C@:31]3([C@@:8]2([C:5]([C@:3]([C@:36]3([C:37](=[O:38])[C:39]([H:42])([H:43])[O:40][H:41])[O:44][H:45])([H:4])[C:1]([H:2])([H:56])[H:57])([H:6])[H:7])[H:9]... | [
-3.441859006881714,
-2.633939027786255,
1.4947789907455444,
-4.419853210449219,
-2.5408968925476074,
1.3977240324020386,
-2.665842056274414,
-1.1704059839248657,
1.3158719539642334,
-3.093585968017578,
-0.73129802942276,
2.193131923675537,
-1.2731659412384033,
-1.5641779899597168,
1.1641... | [
-835070.0625
] | [
10.58576488494873,
179.20541381835938,
12.278706550598145,
-104.6958236694336,
13.199654579162598,
-3.292487859725952,
-122.7005386352539,
-52.159942626953125,
7.3008928298950195,
23.425004959106445,
20.081281661987305,
21.095657348632812,
43.41533279418945,
85.12503814697266,
144.889282... |
[H+:56].[H:39][C:31]1=[C:32]([C@:33]2([C:27](=[C:28]([C:29]1=[O:30])[H:40])[C:26]([C:24]([C@@:23]3([C@@:21]2([C@@:18]([C:15]([C:10](=[C:9]3[C:6]([H:7])([H:8])[C@:4]([H:5])(/[C:46](=[C:47](/[C:49]([H:52])([H:53])[O:50][H:51])\[O-:48])/[O:54][H:55])[C:1]([H:2])([H:3])[H:57])[C:11]([H:12])([H:13])[H:14])([H:16])[H:17])([H... | [
3.068613052368164,
-3.1057870388031006,
-0.6121770143508911,
4.240769863128662,
-3.0542008876800537,
-0.9012569785118103,
2.9924869537353516,
-3.9423820972442627,
-0.18728399276733398,
2.607079029083252,
-1.9671740531921387,
0.13136999309062958,
3.081044912338257,
-2.163693904876709,
0.9... | [
-835218.1875
] | [
46.36324691772461,
100.4830322265625,
-215.63372802734375,
-55.58214569091797,
2.952036142349243,
12.05058765411377,
-21.771854400634766,
-154.5283966064453,
83.57951354980469,
-97.19772338867188,
21.207277297973633,
-32.60174560546875,
40.061500549316406,
6.051239967346191,
106.55509948... |
[H:48]/[C-:18]=[C:17](\[H:49])/[C:15](=[O:16])[C+:14]([H:50])/[C:13](=[C:19](/[C:24](=[C:10](\[H:55])/[C@@:8]1([C@:31]([C@@:36]([C@@:3]([C:5]1([H:6])[H:7])([H:4])[C:1]([H:2])([H:56])[H:57])([C:37](=[O:38])[C:39]([H:42])([H:43])[O:40][H:41])[O:44][H:45])([C:32]([H:33])([H:34])[H:35])[C:30]([H:46])([H:47])/[C:26](=[O+:27... | [
3.592550039291382,
2.0140280723571777,
1.8039859533309937,
4.630209922790527,
1.5390570163726807,
2.018423080444336,
2.71186900138855,
1.0582389831542969,
1.1957889795303345,
2.4564969539642334,
0.2025340050458908,
1.9925899505615234,
1.227789044380188,
1.3955949544906616,
0.640688002109... | [
-835000.125
] | [
105.55094909667969,
-21.75142478942871,
-73.38031005859375,
-45.57774353027344,
20.092477798461914,
7.589208602905273,
-119.78093719482422,
-84.7348403930664,
47.03211212158203,
21.853103637695312,
38.945884704589844,
-40.24419021606445,
-40.94791793823242,
144.00765991210938,
180.627670... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.