smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:48][c:5]1[c:4]([c:3]([c:8]([c:7]([c:6]1[N:15]([H:47])[C:16](=[O:17])[C:18]([H:19])([H:20])[S:21][C:22]2=[N:23][N:24]=[C:25]([N:26]2[N:27]([H:28])[H:29])[C:30]3([C:35]([C:34]([C:33]([C:32]([C:31]3([H:44])[H:45])([H:42])[H:43])([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])[H:46])[H:14])[O:9][C:10]([H:11])([H:12])[H:13]... | [
-6.332540035247803,
-2.474245071411133,
-0.9267799854278564,
-5.020813941955566,
-2.641231060028076,
-0.45353999733924866,
-4.272614002227783,
-1.5236949920654297,
-0.2215140014886856,
-4.693281173706055,
-0.22166700661182404,
-0.42513999342918396,
-3.859031915664673,
0.8562769889831543,
... | [
-1003119.0625
] | [
-3.7714765071868896,
0.9375872015953064,
-1.4177937507629395,
7.975708961486816,
0.5859224796295166,
2.8260416984558105,
0.27718448638916016,
-1.906576156616211,
0.047477900981903076,
-0.42873242497444153,
-10.24690055847168,
0.2871097922325134,
4.677567005157471,
5.440206527709961,
1.44... |
[H:48][c:5]1[c:4]([c:3]([c:8]([c:7]([c:6]1[N:15]([H:47])[C:16](=[O:17])[C:18]([H:19])([H:20])[S:21][C:22]2=[N:23][N:24]=[C:25]([N:26]2[N:27]([H:28])[H:29])[C:30]3([C:35]([C:34]([C:33]([C:32]([C:31]3([H:44])[H:45])([H:42])[H:43])([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])[H:46])[H:14])[O:9][C:10]([H:11])([H:12])[H:13]... | [
6.825862884521484,
1.6827800273895264,
-0.993008017539978,
5.587825775146484,
2.086544990539551,
-0.46721500158309937,
4.625736236572266,
1.1289600133895874,
-0.23491400480270386,
4.809147834777832,
-0.2153870016336441,
-0.5315870046615601,
3.8294880390167236,
-1.1645539999008179,
-0.301... | [
-1003114.625
] | [
3.395988702774048,
-0.9467310309410095,
-1.5154389142990112,
-9.33321475982666,
-0.29623231291770935,
2.996202230453491,
2.414604425430298,
1.9457414150238037,
-0.386080801486969,
0.5263598561286926,
6.068576812744141,
0.8747066855430603,
-1.3250304460525513,
-4.1031317710876465,
-0.2416... |
[H:31][C:27]1([C:25]([C:24]([N:23]([C:28]1([H:29])[H:30])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]2[c:16]3[c:9]([n:8][c:7]([n:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:4... | [
0.5169429779052734,
2.823148012161255,
-1.928948998451233,
0.5927090048789978,
4.1665520668029785,
-1.2157930135726929,
0.6663849949836731,
4.024417877197266,
0.3032029867172241,
0.9483579993247986,
4.987782001495361,
0.7330219745635986,
1.4389309883117676,
3.295681953430176,
0.550318002... | [
-1003200.8125
] | [
0.5243949890136719,
3.1872200965881348,
-0.6566709280014038,
2.554039239883423,
-2.825956106185913,
2.250269651412964,
-3.3444766998291016,
3.6648333072662354,
-2.046825647354126,
0.7106993198394775,
-0.5017932057380676,
1.3311623334884644,
1.5453726053237915,
1.2100449800491333,
2.10980... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
-5.893671989440918,
-1.1774330139160156,
0.1942729949951172,
-6.3350419998168945,
-0.5283349752426147,
0.9478899836540222,
-6.3111162185668945,
-0.9130709767341614,
-0.7750210165977478,
-6.176488876342773,
-2.20285701751709,
0.41982099413871765,
-4.373915195465088,
-1.0346519947052002,
0... | [
-1003198.125
] | [
6.298546314239502,
-0.42149654030799866,
-2.647505521774292,
-2.351404905319214,
1.8164383172988892,
2.3995361328125,
-2.590869665145874,
0.7578535079956055,
-2.198545455932617,
-1.874994158744812,
-2.206609010696411,
0.8253836035728455,
-4.519845962524414,
2.722125768661499,
3.292885065... |
[H:35][c:34]1[c:33]([c:32]([c:31]([c:30]([c:29]1[C:27](=[O:28])[N:26]([H:44])[N:25]([H:45])[C:23](=[O:24])[C:22]([H:46])([H:47])[S:21][C:7]2=[N:8][N:9]=[C:10]([N:6]2[C:5]([H:48])([H:49])[C:2]([H:3])([H:4])[C:1]([H:50])([H:51])[H:52])[C:11]([H:20])([C:12]([H:13])([H:14])[H:15])[C:16]([H:17])([H:18])[H:19])[H:43])[H:42])... | [
-1.1976840496063232,
-0.6118850111961365,
-2.730815887451172,
-2.2502620220184326,
-1.5977959632873535,
-2.6398630142211914,
-2.656019926071167,
-1.7731319665908813,
-3.636960983276367,
-1.9803149700164795,
-2.528991937637329,
-2.1817009449005127,
-3.520625114440918,
-1.172842025756836,
... | [
-1002545.0625
] | [
-6.066449165344238,
44.3181266784668,
-136.7637939453125,
-75.00645446777344,
-23.059757232666016,
-15.665430068969727,
7.330151557922363,
-15.384797096252441,
-7.692303657531738,
14.003838539123535,
-15.895116806030273,
0.6972556710243225,
43.066436767578125,
166.02862548828125,
56.9854... |
[H:35][c:34]1[c:33]([c:32]([c:31]([c:30]([c:29]1[C:27](=[O:28])[N:26]([H:44])[N:25]([H:45])[C:23](=[O:24])[C:22]([H:46])([H:47])[S:21][C:7]2=[N:8][N:9]=[C:10]([N:6]2[C:5]([H:48])([H:49])[C:2]([H:3])([H:4])[C:1]([H:50])([H:51])[H:52])[C:11]([H:20])([C:12]([H:13])([H:14])[H:15])[C:16]([H:17])([H:18])[H:19])[H:43])[H:42])... | [
3.941312074661255,
0.06999800354242325,
2.7595999240875244,
4.506699085235596,
-1.1856260299682617,
2.1077609062194824,
5.452494144439697,
-1.4532990455627441,
2.583336114883423,
3.8112950325012207,
-2.0158519744873047,
2.2514610290527344,
4.773255825042725,
-1.0018850564956665,
0.609287... | [
-1003132.9375
] | [
0.24409888684749603,
-5.365708351135254,
-0.18721267580986023,
1.5174797773361206,
4.823205947875977,
-2.6462035179138184,
0.10055406391620636,
-2.2959985733032227,
-0.04612487927079201,
1.6712713241577148,
-1.973720908164978,
-0.6608936190605164,
6.527146816253662,
-7.4006757736206055,
... |
[H:31][C:27]1([C:25]([C:24]([N:23]([C:28]1([H:29])[H:30])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]2[c:16]3[c:9]([n:8][c:7]([n:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:4... | [
2.725627899169922,
4.334095001220703,
1.5200200080871582,
1.3080300092697144,
4.101470947265625,
1.0129649639129639,
1.3050860166549683,
3.761488914489746,
-0.47542500495910645,
1.9542479515075684,
2.9025180339813232,
-0.6491960287094116,
1.703245997428894,
4.609878063201904,
-1.03548705... | [
-1003201.375
] | [
-5.870663166046143,
-0.33053457736968994,
1.2919567823410034,
5.107100963592529,
0.17289982736110687,
-3.7474138736724854,
-6.2175679206848145,
0.4345203936100006,
3.0290849208831787,
1.4454399347305298,
1.5420119762420654,
-0.875859260559082,
0.9987435340881348,
0.49658510088920593,
-1.... |
[H+:37].[H:31][C-:27]([H:32])[C:25]([H:26])([H:33])[C:24]([H:34])([H:35])[N+:23](=[C:28]([H:29])[H:30])/[C:21](=[C:20](\[H:36])/[S:19][c:17]1[c:16]2[c:9]([n:8][c:7]([n:18]1)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]2=[O:15])[C:38]([H:39])... | [
-1.2788389921188354,
-5.8353471755981445,
1.5181289911270142,
-0.6520540118217468,
-5.23201322555542,
0.13707900047302246,
-0.032388001680374146,
-3.755418062210083,
0.3524329960346222,
0.684220016002655,
-3.9638140201568604,
1.0685969591140747,
-0.9163179993629456,
-3.354630947113037,
0... | [
-1002593.875
] | [
-94.0127182006836,
21.471168518066406,
-137.93629455566406,
-58.73790740966797,
-21.093189239501953,
-9.575177192687988,
-89.30175018310547,
-199.45301818847656,
73.62029266357422,
39.42694091796875,
16.07560157775879,
34.01798629760742,
-47.307456970214844,
47.96255874633789,
42.6756553... |
[H:33][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:34])[H:35])[S:22](=[O:23])(=[O:24])[N:21]2[C:36]([C:37]([N:17]([C:18]([C:20]2([H:42])[H:43])([H:19])[H:44])[C:15](=[O:16])[C@:14]([H:45])([C:46]([H:47])([H:48])[H:49])[C:11]([H:12])([H:13])[N:4]3[C:5](=[N:6][C:2](=[N:3]3)[C:1]([H:50])([H:51])[H:52])[C:7]([H:8])([H:9])[... | [
-1.1215169429779053,
3.2347910404205322,
0.9263309836387634,
-2.079457998275757,
2.324228048324585,
0.2597639858722687,
-2.783837080001831,
1.4087339639663696,
0.8924580216407776,
-3.5189619064331055,
0.8254489898681641,
-0.0785129964351654,
-3.2154529094696045,
1.4001779556274414,
-1.26... | [
-1003153.0625
] | [
1.6128957271575928,
-1.1373612880706787,
0.676780104637146,
-9.317648887634277,
-7.8594889640808105,
-1.779030442237854,
0.9489948153495789,
1.1850454807281494,
17.33388900756836,
6.5530900955200195,
14.196990013122559,
-13.165481567382812,
-1.250698447227478,
-2.443852663040161,
5.56349... |
[H:31][C:30]1([C:33]([C:35]([C:25]([C:27]1([H:28])[H:29])([H:26])[N:23]([H:24])[C:21](=[O:22])[C:19]([H:20])([H:39])[S:18][c:16]2[c:15]3[c:8]([n:7][c:6]([n:17]2)[C:5]([H:52])([C:1]([H:2])([H:3])[H:4])[C:48]([H:49])([H:50])[H:51])[N:9]([C:10](=[O:11])[N:12]([C:13]3=[O:14])[C:40]([H:41])([H:42])[H:43])[C:44]([H:45])([H:4... | [
-3.195228099822998,
-4.158242225646973,
-0.5180609822273254,
-3.3501200675964355,
-5.218682765960693,
-0.33633100986480713,
-2.908310890197754,
-4.022043228149414,
-1.558081030845642,
-4.127458095550537,
-3.6284399032592773,
-0.34099599719047546,
-2.107327938079834,
-3.6224570274353027,
... | [
-1003204.8125
] | [
4.3361334800720215,
0.566285252571106,
1.4568463563919067,
-0.9122307896614075,
-2.5130062103271484,
-0.2487698346376419,
-0.7725872993469238,
-0.45521536469459534,
-3.229451894760132,
-2.7247214317321777,
0.4148689806461334,
0.005557943135499954,
-5.431194305419922,
-3.676410436630249,
... |
[H:18][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[N:12]2[C:13](=[N:14][N:15]=[N:16]2)[H:17])[O:5][C:1]([H:2])([H:3])[H:4])[H:52])[S:20](=[O:21])(=[O:22])[N:23]3[C:44]([C:43]([C:42]([C:26]4([C:24]3([H:25])[H:51])[C:31]([C:30]([C:29]([C:28]([C:27]4([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:... | [
-3.8206470012664795,
-2.9360079765319824,
0.8452569842338562,
-3.049405097961426,
-3.112384080886841,
1.5993280410766602,
-3.604311943054199,
-3.528512954711914,
-0.04729799926280975,
-4.791935920715332,
-3.221323013305664,
1.2458189725875854,
-3.932961940765381,
-1.5617029666900635,
0.5... | [
-1003100.375
] | [
-0.24107030034065247,
-6.467740535736084,
1.5851142406463623,
-0.30097562074661255,
0.48516562581062317,
-0.6606885194778442,
0.06134963780641556,
0.707188069820404,
0.6321137547492981,
2.417802572250366,
-0.7338429689407349,
-0.5866588950157166,
-0.11523216217756271,
8.754737854003906,
... |
[H:18][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[N:12]2[C:13](=[N:14][N:15]=[N:16]2)[H:17])[O:5][C:1]([H:2])([H:3])[H:4])[H:52])[S:20](=[O:21])(=[O:22])[N:23]3[C:44]([C:43]([C:42]([C:26]4([C:24]3([H:25])[H:51])[C:31]([C:30]([C:29]([C:28]([C:27]4([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:... | [
2.533574104309082,
2.674443006515503,
-1.9864410161972046,
1.6251980066299438,
2.456439971923828,
-2.5547890663146973,
3.34724497795105,
2.89363694190979,
-2.6757190227508545,
2.363964080810547,
3.5365819931030273,
-1.3361170291900635,
2.9619970321655273,
1.5491340160369873,
-1.248162031... | [
-1003105.625
] | [
-1.3198318481445312,
5.4016008377075195,
-3.776193618774414,
0.33163976669311523,
-0.2736578583717346,
0.8143270015716553,
-2.359879970550537,
0.6327399015426636,
0.7598622441291809,
-0.08635029941797256,
-0.9407462477684021,
-0.26648008823394775,
2.0415914058685303,
-7.473817348480225,
... |
[H:9][c:6]1[c:7]([c:2]([n:3][c:4]([c:5]1[H:10])[N:11]([H:49])[C:12](=[O:13])[C:14]2([C:39]([C:38]([N:17]([C:16]([C:15]2([H:46])[H:47])([H:44])[H:45])[S:18](=[O:19])(=[O:20])[C:21]3=[C:22]([N:23]([N:24]=[C:25]3[C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])[C:34]([H:35])([H:36])[H:37])([H:42])[H:43])([H:40])[... | [
-4.181578159332275,
-0.6645699739456177,
-2.4047670364379883,
-3.5580389499664307,
-0.8244540095329285,
-1.0550440549850464,
-2.327589988708496,
-1.31392502784729,
-1.0192500352859497,
-1.7132270336151123,
-1.4360129833221436,
0.1523820012807846,
-2.3095929622650146,
-1.1075719594955444,
... | [
-1003154.3125
] | [
-0.3856337368488312,
0.5645990371704102,
0.48066189885139465,
-4.128139495849609,
-0.852441668510437,
3.4218075275421143,
5.954192638397217,
-2.8120038509368896,
-2.640904188156128,
-9.24508285522461,
4.070674419403076,
5.623557090759277,
1.597624659538269,
-0.662878692150116,
1.91547334... |
[H+:42].[H:10][C-:5]([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9].[H:51][C:11](=[C:12]1[N:13]=[C:14]2[C+:21]([C:22](=[N:23]1)[S:24]/[C:25](=[C:26](/[N:28]3[C:33]([C:32]([C:30]([C:29]3([H:39])[H:40])([H:31])[H:38])([H:36])[H:37])([H:34])[H:35])\[O-:27])/[H:41])[C:19](=[O:20])[N:18]([C:16](=[O:17])[N:15]2[C:47]([H:4... | [
-1.711614966392517,
-2.918955087661743,
-1.2564749717712402,
-1.0627599954605103,
-2.037194013595581,
-1.6444669961929321,
-1.494210958480835,
-3.580029010772705,
-2.146667957305908,
-2.7623350620269775,
-2.69624400138855,
-1.2881040573120117,
-1.2214980125427246,
-3.6249918937683105,
-0... | [
-1002813.9375
] | [
27.13309669494629,
18.644371032714844,
-146.74021911621094,
-27.98263931274414,
-22.793872833251953,
28.639680862426758,
-18.636455535888672,
4.860362529754639,
3.969055652618408,
-8.426758766174316,
5.863655090332031,
5.764497756958008,
-41.42171859741211,
61.33768844604492,
161.9020843... |
[H:49][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[N:16]2[C:17](=[N:18][N:19]=[N:20]2)[S:21][C:22]([H:23])([H:24])[C:25](=[O:26])[N:27]3[C@@:36]([C:35]([C:34]([C:33]([C@@:28]3([H:48])[C:29]([H:30])([H:31])[H:32])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])([H:41])[C:37]([H:38])([H:39])[H:40])[O:11][C:12]([H:13])([H:14])[H:15]... | [
7.555108070373535,
0.1803330034017563,
0.036368001252412796,
7.676482200622559,
-0.5022000074386597,
-0.8103830218315125,
6.384297847747803,
0.9531329870223999,
-0.08688700199127197,
5.184899806976318,
0.3180899918079376,
-0.1213660016655922,
5.010880947113037,
-1.0597269535064697,
-0.04... | [
-1003107.875
] | [
4.839149475097656,
-3.386103630065918,
0.5070855617523193,
-0.3575819730758667,
0.451770544052124,
0.8974756002426147,
-8.037516593933105,
2.9712679386138916,
-0.6195310354232788,
-4.597139835357666,
-1.5248781442642212,
-0.28429821133613586,
8.689864158630371,
1.748215675354004,
-0.5016... |
[H:49][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:50])([H:51])[H:52])[C:8]([H:9])([H:10])[H:11])[H:12])[S:13](=[O:14])(=[O:15])[N:16]2[C:41]([C:39]([N:20]([C:19]([C:17]2([H:18])[H:47])([H:45])[H:46])[C:21](=[O:22])[C:23]([H:24])([H:25])[C@@:26]([H:38])([C:34]([H:35])([H:36])[H:37])[N:27]3[C:28](=[N:29][C:30](=[N:31]3)... | [
-7.247498989105225,
-1.7056390047073364,
-0.920831024646759,
-6.001102924346924,
-0.9701370000839233,
-0.539870023727417,
-5.492574214935303,
0.0200009997934103,
-1.373579978942871,
-4.34476900100708,
0.7162230014801025,
-1.0400830507278442,
-3.7051150798797607,
0.410986989736557,
0.1438... | [
-1003141.875
] | [
0.8633049726486206,
0.328217476606369,
0.2547641694545746,
2.5562472343444824,
0.8206865787506104,
1.6711941957473755,
2.882019519805908,
1.7216556072235107,
1.51609468460083,
-1.4824209213256836,
1.2864675521850586,
-1.864033579826355,
10.369617462158203,
4.89772891998291,
3.93658900260... |
[H+:25].[H+:37].[H+:45].[H:46][C-:38]1[C+:36]([C:33]([C:31]([N:30]([C:40]([C:39]1([H:43])[H:44])([H:41])[H:42])[C-:28]([C:27]([H:49])([H:50])[S:26][C+:8]2[C+:9]3[C-:10]([N-:11][C-:6]([N-:7]2)[C+:5]([H:51])[H:52])[N:12]([C+:13]([N:15]([C+:16]3[O-:17])[C:18]([H:19])([H:20])[H:21])[O-:14])[C+:22]([H:23])[H:24])[O-:29])([H... | [
1.9943890571594238,
4.518580913543701,
1.1379109621047974,
1.8838249444961548,
5.569993019104004,
1.1501909494400024,
3.1285600662231445,
4.486141204833984,
0.6902089715003967,
1.9005910158157349,
4.016005992889404,
2.0012800693511963,
1.00701105594635,
3.7076869010925293,
-0.09242100268... | [
-1002785.375
] | [
57.589534759521484,
-14.628721237182617,
-167.2827606201172,
-25.53816032409668,
23.389665603637695,
6.320468902587891,
-58.59626770019531,
-10.820809364318848,
32.69680404663086,
-4.712024688720703,
-35.17382049560547,
71.49491882324219,
-51.71466064453125,
227.2001190185547,
91.1175918... |
[H+:28].[H+:50].[H:29][C-:27]1[C@@:25]([C:35]([C:33]([C:30]1([H:31])[H:32])([H:34])[H:38])([H:36])[H:37])([H:26])[N:23]([H:24])[C:21](=[O:22])[C:19]([H:20])([H:39])/[S+:18]=[C:16]\2/[C:15]3=[C:8]([N:7]=[C:6]([N-:17]2)[C@@:5]([H:52])([C-:48]([H:49])[H:51])[C:1]([H:2])([H:3])[H:4])[N:9]([C:10](=[O:11])[N:12]([C:13]3=[O:1... | [
-1.9047329425811768,
-2.7140510082244873,
0.0828780010342598,
-1.669687032699585,
-2.6311540603637695,
-1.080849051475525,
-2.2446439266204834,
-1.7086479663848877,
0.34911999106407166,
-2.5685760974884033,
-3.5814690589904785,
0.16925400495529175,
-0.5844190120697021,
-3.122080087661743,
... | [
-1002707.6875
] | [
-11.725415229797363,
-28.683658599853516,
-110.40155029296875,
-28.228302001953125,
-0.26186010241508484,
39.01995849609375,
0.0672028511762619,
-14.399150848388672,
13.274627685546875,
-14.765303611755371,
15.737569808959961,
3.259982109069824,
-140.85165405273438,
283.7295227050781,
24... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
-2.2637979984283447,
-4.3780059814453125,
0.3491089940071106,
-2.656604051589966,
-3.411868095397949,
0.6552090048789978,
-2.7125730514526367,
-4.6410441398620605,
-0.6056770086288452,
-2.5605390071868896,
-5.120646953582764,
1.0860799551010132,
-0.7439650297164917,
-4.3287129402160645,
... | [
-1003201.125
] | [
4.737523555755615,
-2.9569644927978516,
0.2995360195636749,
-2.4189977645874023,
1.0887296199798584,
1.1453478336334229,
-2.939877986907959,
-0.10227113217115402,
-2.2135708332061768,
-1.47248375415802,
-1.8034250736236572,
1.766688346862793,
-0.9978909492492676,
2.1378562450408936,
1.23... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
-1.3082669973373413,
-4.4564900398254395,
0.5289660096168518,
-1.126423954963684,
-5.106860160827637,
1.3815670013427734,
-1.7762099504470825,
-3.541084051132202,
0.8796759843826294,
-2.0002450942993164,
-4.955452919006348,
-0.14468300342559814,
0.0022460001055151224,
-4.142092227935791,
... | [
-1003201.625
] | [
4.9095139503479,
-1.9151021242141724,
-0.2905154824256897,
-0.13887150585651398,
-2.190777063369751,
2.241767406463623,
-1.915229082107544,
-0.28114038705825806,
2.0132572650909424,
-3.528073787689209,
-1.0895644426345825,
-1.0727814435958862,
-1.3054134845733643,
2.411029100418091,
1.57... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
-0.9076970219612122,
-4.586150169372559,
0.4003239870071411,
-1.3083280324935913,
-4.978888034820557,
-0.5314630270004272,
-0.9451779723167419,
-5.372862815856934,
1.1506789922714233,
-1.5467770099639893,
-3.768965005874634,
0.7272729873657227,
0.5276200175285339,
-4.104310989379883,
0.2... | [
-1003200.375
] | [
6.0358099937438965,
-1.5786491632461548,
-0.9876573085784912,
-2.826960563659668,
-1.1182767152786255,
-2.050628423690796,
-1.122568130493164,
-1.8566850423812866,
1.9448721408843994,
-2.587447166442871,
1.1480977535247803,
1.3363800048828125,
-2.871232032775879,
1.6991795301437378,
1.20... |
[H+:25].[H:2][C-:1]([H:3])[H:4].[H:51][C:5](=[C:6]1[N:11]=[C:10]2[C:9](=[C:16]([N:15]([C:13](=[O:14])[N+:12]2=[C:22]([H:23])[H:24])[C:18]([H:19])([H:20])[H:21])[O-:17])[C:8](=[N:7]1)[S+:26]=[C:27]([H:49])[H:50])[H:52].[H:45][C:38]1([C:36]([C:33]([C:31]([N:30]([C:40]([C:39]1([H:43])[H:44])([H:41])[H:42])[C-:28]=[O:29])(... | [
0.8968300223350525,
3.5621259212493896,
0.43292999267578125,
0.07186300307512283,
3.9387710094451904,
0.7586749792098999,
1.6924599409103394,
4.480224132537842,
0.1640229970216751,
1.33918297290802,
2.838468074798584,
1.0372819900512695,
0.594527006149292,
2.6677539348602295,
-1.12654495... | [
-1002671.5625
] | [
145.04367065429688,
-9.829244613647461,
-149.3105926513672,
-119.33353424072266,
49.195072174072266,
45.2520866394043,
-47.783851623535156,
-59.744075775146484,
17.865755081176758,
16.894020080566406,
-20.693340301513672,
29.626937866210938,
-107.58977508544922,
117.92032623291016,
93.73... |
[H:41][C:37]1=[C:38]([O:39][C:35](=[C:36]1[H:42])[C:33](=[O:34])[N:32]2[C:43]([C:45]([N:27]([C:28]([C:31]2([H:49])[H:50])([H:29])[H:30])[C:25](=[O:26])[C:22]([H:23])([H:24])[S:21][C:7]3=[N:8][N:9]=[C:10]([N:6]3[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[C:11]([H:20])([C:12]([H:13])([H:14])[H:15])[C:16]([H:17])([H:18... | [
-3.8570120334625244,
0.016598999500274658,
-2.6156818866729736,
-2.971461057662964,
0.6413769721984863,
-2.7013649940490723,
-3.5693230628967285,
-1.0215799808502197,
-2.7643840312957764,
-4.559082984924316,
0.30178698897361755,
-3.393918037414551,
-4.503496170043945,
0.20841099321842194,
... | [
-1003135.5
] | [
-3.2075462341308594,
0.42658132314682007,
4.235074520111084,
2.055267333984375,
0.46368566155433655,
-1.6971091032028198,
0.5337914228439331,
-1.6649484634399414,
-0.5318015813827515,
-0.9682252407073975,
0.7730426788330078,
-2.9510295391082764,
-5.280438423156738,
0.6656380891799927,
-1... |
[H:35][c:34]1[c:33]([c:32]([c:31]([c:30]([c:29]1[C:27](=[O:28])[N:26]([H:44])[N:25]([H:45])[C:23](=[O:24])[C:22]([H:46])([H:47])[S:21][C:7]2=[N:8][N:9]=[C:10]([N:6]2[C:5]([H:48])([H:49])[C:2]([H:3])([H:4])[C:1]([H:50])([H:51])[H:52])[C:11]([H:20])([C:12]([H:13])([H:14])[H:15])[C:16]([H:17])([H:18])[H:19])[H:43])[H:42])... | [
3.969583034515381,
3.239114999771118,
0.6751490235328674,
3.9678831100463867,
2.4346959590911865,
-0.6186710000038147,
4.418951988220215,
3.0216400623321533,
-1.4204950332641602,
4.5696330070495605,
1.5334850549697876,
-0.4891740083694458,
2.5581281185150146,
2.038239002227783,
-1.066367... | [
-1003132.6875
] | [
1.6953054666519165,
-2.818525791168213,
-3.993095874786377,
-5.450013160705566,
2.203221082687378,
3.1523616313934326,
0.7593405246734619,
-1.6758354902267456,
-1.3609039783477783,
1.5606626272201538,
1.8913774490356445,
-1.8315895795822144,
9.657381057739258,
5.666337966918945,
-10.1046... |
[H:31][C:27]1([C:25]([C:24]([N:23]([C:28]1([H:29])[H:30])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]2[c:16]3[c:9]([n:8][c:7]([n:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:4... | [
-2.98893404006958,
-4.890944957733154,
-0.5011389851570129,
-1.6869549751281738,
-4.957866191864014,
0.2880690097808838,
-0.9682559967041016,
-3.61259388923645,
0.378044992685318,
-0.1245649978518486,
-3.7017159461975098,
1.0657140016555786,
-1.6515719890594482,
-2.861248016357422,
0.781... | [
-1003200.375
] | [
4.661251544952393,
-2.7372734546661377,
2.3044795989990234,
-2.746994733810425,
5.195633411407471,
1.367842197418213,
1.905544400215149,
-6.038405895233154,
-3.3089659214019775,
0.02622443251311779,
1.623813509941101,
0.9295663237571716,
-0.32311132550239563,
1.5211617946624756,
1.559205... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
-2.3734099864959717,
-5.514660835266113,
-0.15583199262619019,
-2.7368741035461426,
-6.060481071472168,
-1.0234999656677246,
-1.480510950088501,
-6.013400077819824,
0.214260995388031,
-3.136399984359741,
-5.553977966308594,
0.6178780198097229,
-2.0565550327301025,
-4.070653915405273,
-0.... | [
-1003200.75
] | [
-1.985823392868042,
6.292912483215332,
-2.001168966293335,
-0.6550641655921936,
-2.6065378189086914,
-1.4811651706695557,
2.7331478595733643,
-2.2577083110809326,
1.2465434074401855,
-1.8110949993133545,
-1.3989664316177368,
2.384585380554199,
3.7793705463409424,
-3.2555341720581055,
1.8... |
[H+:41].[H:42]/[C:25](=[C:26](/[N:28]1[C:33]([C:32]([C:30]([C:29]1([H:39])[H:40])([H:31])[H:38])([H:36])[H:37])([H:34])[H:35])\[O-:27])/[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]... | [
-2.0615251064300537,
-4.819356918334961,
0.686115026473999,
-2.1564130783081055,
-4.882575988769531,
1.6658289432525635,
-2.8960978984832764,
-4.847346782684326,
0.045680999755859375,
-1.4057400226593018,
-5.67970085144043,
0.30289000272750854,
-1.4368879795074463,
-3.6661770343780518,
0... | [
-1002814.625
] | [
55.16305160522461,
-62.93999099731445,
-135.90948486328125,
-18.374303817749023,
1.3480556011199951,
99.8316879272461,
-46.9915771484375,
-22.839271545410156,
3.1488113403320312,
-20.064491271972656,
9.887683868408203,
19.123699188232422,
-34.92824935913086,
141.72662353515625,
274.29183... |
[H+:38].[H:49][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[N:16]2[C:17](=[N:18][N:19]=[N:20]2)[S+:21]=[C:22]([H:23])[H:24])[O:11][C:12]([H:13])([H:14])[H:15])[H:10])[O:3][C:1]([H:2])([H:51])[H:52])[H:50].[H:42][C-:35]([H:43])[C:34]([H:44])([H:45])[C:33]([H:46])([H:47])[C@@:28]([H:48])([C:29]([H:30])([H:31])[H:32])[N:27]([C-:25... | [
-6.036555767059326,
-2.4291090965270996,
0.6206200122833252,
-5.281958103179932,
-3.234937906265259,
0.904358983039856,
-5.386591911315918,
-1.0640339851379395,
0.7687770128250122,
-4.29957389831543,
-0.8591560125350952,
0.209306001663208,
-3.5701239109039307,
-1.8407200574874878,
-0.727... | [
-1002578.125
] | [
59.650638580322266,
18.921436309814453,
-98.16847229003906,
-31.898683547973633,
24.234237670898438,
1.232574462890625,
-154.5366668701172,
-104.0277328491211,
66.1248779296875,
93.52703857421875,
28.112207412719727,
-80.81595611572266,
-7.643224716186523,
265.76226806640625,
135.8154296... |
[H:31][C:30]1([C:33]([C:35]([C:25]([C:27]1([H:28])[H:29])([H:26])[N:23]([H:24])[C:21](=[O:22])[C:19]([H:20])([H:39])[S:18][c:16]2[c:15]3[c:8]([n:7][c:6]([n:17]2)[C:5]([H:52])([C:1]([H:2])([H:3])[H:4])[C:48]([H:49])([H:50])[H:51])[N:9]([C:10](=[O:11])[N:12]([C:13]3=[O:14])[C:40]([H:41])([H:42])[H:43])[C:44]([H:45])([H:4... | [
1.485476016998291,
3.90789794921875,
-0.7476099729537964,
2.0287630558013916,
4.80578088760376,
-0.4648590087890625,
0.7517250180244446,
4.168458938598633,
-1.5070639848709106,
2.1872010231018066,
3.1889278888702393,
-1.161471962928772,
0.8066049814224243,
3.3060739040374756,
0.479903012... | [
-1003210.125
] | [
-2.521559476852417,
-0.8576509952545166,
2.744795083999634,
1.3068767786026,
2.6681246757507324,
0.3236069977283478,
-0.8708029389381409,
1.6505763530731201,
-2.930434226989746,
1.850777268409729,
-0.4802658259868622,
-2.014789342880249,
5.007297515869141,
3.165597915649414,
-0.278736710... |
[H:49][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[N:16]([H:48])[C:17](=[O:18])[C:19]([H:20])([H:21])[S:22][C:23]2=[N:24][N:25]=[C:26]([N:27]2[N:28]([H:29])[H:30])[C:31]3([C:36]([C:35]([C:34]([C:33]([C:32]3([H:45])[H:46])([H:43])[H:44])([H:41])[H:42])([H:39])[H:40])([H:37])[H:38])[H:47])[O:11][C:12]([H:13])([H:14])[H:15])[H:10... | [
-5.056419849395752,
-1.3654630184173584,
0.07276199758052826,
-5.095709800720215,
-2.4561150074005127,
-0.016023000702261925,
-4.209420204162598,
-0.79612797498703,
-0.8946089744567871,
-2.88415789604187,
-1.1054450273513794,
-0.8742579817771912,
-2.099034070968628,
-0.4805830121040344,
... | [
-1003121.625
] | [
-3.0281577110290527,
-1.938669204711914,
3.4338412284851074,
0.3925304710865021,
0.8350433111190796,
0.36067813634872437,
5.0885539054870605,
2.0887644290924072,
-4.407463073730469,
6.204582214355469,
2.248249053955078,
-4.488989353179932,
-6.191396713256836,
-2.2266077995300293,
1.42626... |
[H+:42].[H:49][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:50])([H:51])[H:52])[C:8]([H:9])([H:10])[H:11])[H:12])[S:13](=[O:14])(=[O:15])[N:16]2[C-:41]([C:39]([N:20]([C:19]([C:17]2([H:18])[H:47])([H:45])[H:46])[C:21](=[O:22])[C:23]([H:24])([H:25])[C@@:26]([H:38])([C:34]([H:35])([H:36])[H:37])[N:27]3[C:28](=[N:29][C:30](... | [
-6.775209903717041,
-0.7482540011405945,
-1.5198049545288086,
-5.384466171264648,
-0.4170689880847931,
-0.9263629913330078,
-4.972171783447266,
1.0091619491577148,
-0.8491629958152771,
-3.8924670219421387,
1.225404977798462,
-0.21804000437259674,
-3.143280029296875,
0.07415000349283218,
... | [
-1002688.9375
] | [
37.303192138671875,
106.88127899169922,
-84.72758483886719,
-70.79812622070312,
-11.343472480773926,
25.56296730041504,
-170.19549560546875,
-64.1063003540039,
-84.23479461669922,
100.56432342529297,
-50.9968376159668,
38.539974212646484,
18.550262451171875,
96.99407958984375,
40.0226097... |
[H:48][c:5]1[c:4]([c:3]([c:8]([c:7]([c:6]1[N:15]([H:47])[C:16](=[O:17])[C:18]([H:19])([H:20])[S:21][C:22]2=[N:23][N:24]=[C:25]([N:26]2[N:27]([H:28])[H:29])[C:30]3([C:35]([C:34]([C:33]([C:32]([C:31]3([H:44])[H:45])([H:42])[H:43])([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])[H:46])[H:14])[O:9][C:10]([H:11])([H:12])[H:13]... | [
-4.578804969787598,
-1.556419014930725,
-1.4450160264968872,
-3.8581409454345703,
-1.4555720090866089,
-0.242808997631073,
-2.5113790035247803,
-1.656453013420105,
-0.2780959904193878,
-1.7791119813919067,
-1.9728790521621704,
-1.4091509580612183,
-0.3967980146408081,
-2.108367919921875,
... | [
-1003123.4375
] | [
-2.1984469890594482,
-0.4472537636756897,
-3.99509859085083,
6.323549747467041,
0.3398444652557373,
6.825862407684326,
-0.6865275502204895,
0.6381721496582031,
3.3423469066619873,
-5.678557872772217,
0.7184996604919434,
3.2974741458892822,
4.481030464172363,
-0.8378762602806091,
3.030169... |
[H:9][c:6]1[c:7]([c:2]([n:3][c:4]([c:5]1[H:10])[N:11]([H:49])[C:12](=[O:13])[C:14]2([C:39]([C:38]([N:17]([C:16]([C:15]2([H:46])[H:47])([H:44])[H:45])[S:18](=[O:19])(=[O:20])[C:21]3=[C:22]([N:23]([N:24]=[C:25]3[C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])[C:34]([H:35])([H:36])[H:37])([H:42])[H:43])([H:40])[... | [
-3.2048959732055664,
-2.056705951690674,
1.4116990566253662,
-3.2441320419311523,
-0.7510910034179688,
0.6828010082244873,
-2.0885870456695557,
-0.12832100689411163,
0.4812789857387543,
-2.096561908721924,
1.076673984527588,
-0.07762300223112106,
-3.2580690383911133,
1.7102299928665161,
... | [
-1003150.3125
] | [
0.45795103907585144,
0.5424051880836487,
0.9432719945907593,
-8.373536109924316,
-0.9885419011116028,
-2.6934239864349365,
9.457500457763672,
2.008122682571411,
1.9279813766479492,
-12.007543563842773,
0.356442391872406,
-0.9147281050682068,
0.3961507976055145,
-0.41885095834732056,
-0.4... |
[H:18][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[N+:12]2=[N:16][N:15]=[N+:14]=[C:13]2[H:17])[O:5][C:1]([H:2])([H:3])[H:4])[H:52])[S:20](=[O:21])(=[O:22])[N:23]3[C:24]([C@@:26]([C:42]([C:43]([C:44]3([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([C-:27]([H:40])[H:41])[C:31]([H:32])([H:33])[C:30]([H:34])([H:35])[C:29]([H:36])(... | [
2.4990789890289307,
3.2447850704193115,
0.6832630038261414,
3.2907259464263916,
4.009843826293945,
0.9275709986686707,
1.8563350439071655,
3.158729076385498,
1.3458470106124878,
2.013485908508301,
3.5307118892669678,
-0.35168901085853577,
3.2727699279785156,
1.9213860034942627,
0.2349359... | [
-1002609.75
] | [
165.88189697265625,
11.657154083251953,
-231.06251525878906,
-17.71324920654297,
-27.925777435302734,
-6.3264546394348145,
-134.64569091796875,
-36.19159698486328,
147.52313232421875,
17.644023895263672,
-3.7188663482666016,
52.109561920166016,
-7.55457067489624,
210.4434356689453,
78.71... |
[H:41][C:25](=[S:24]=[C:22]1[C:21]2=[C:19]([N:18]([C:16](=[O:17])[N:15]([C:14]2=[N:13][C:12](=[N:23]1)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[C:47]([H:48])([H:49])[H:50])[C:43]([H:44])([H:45])[H:46])[O-:20])[H:42].[H:36][C:32]1([C:30]([C:29]([N+:28](=[C:26]=[O:27])[C:33]1(... | [
-3.8029069900512695,
-1.705219030380249,
-0.656544029712677,
-3.072026014328003,
-0.8284410238265991,
-0.7249420285224915,
-4.101998805999756,
-1.7114759683609009,
-1.7715330123901367,
-4.625319004058838,
-1.6076669692993164,
-0.0724790021777153,
-3.012244939804077,
-3.1180319786071777,
... | [
-1002766.375
] | [
64.39212799072266,
-23.678091049194336,
-119.3481216430664,
-25.625659942626953,
-28.802366256713867,
22.47924041748047,
-7.072140693664551,
4.363439559936523,
33.589107513427734,
-54.25341033935547,
11.882061004638672,
44.06755447387695,
-20.248319625854492,
231.63839721679688,
169.4467... |
[H:48][c:5]1[c:4]([c:3]([c:8]([c:7]([c:6]1[N:15]([H:47])[C:16](=[O:17])[C:18]([H:19])([H:20])[S:21][C:22]2=[N:23][N:24]=[C:25]([N:26]2[N:27]([H:28])[H:29])[C:30]3([C:35]([C:34]([C:33]([C:32]([C:31]3([H:44])[H:45])([H:42])[H:43])([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])[H:46])[H:14])[O:9][C:10]([H:11])([H:12])[H:13]... | [
-4.683599948883057,
-0.7748669981956482,
1.6211910247802734,
-3.7891368865966797,
-1.2775629758834839,
0.482230007648468,
-2.4370970726013184,
-1.2730649709701538,
0.6555759906768799,
-1.8696730136871338,
-0.9917969703674316,
1.7971689701080322,
-0.5222740173339844,
-1.259706974029541,
1... | [
-1002596.6875
] | [
-49.48922348022461,
102.47681427001953,
-192.94207763671875,
-68.90989685058594,
32.889991760253906,
40.69781494140625,
-131.06515502929688,
-43.6577262878418,
-84.12301635742188,
15.07640552520752,
23.398128509521484,
31.778589248657227,
-124.17232513427734,
219.68408203125,
461.6546936... |
[H:9][c:6]1[c:7]([c:2]([n:3][c:4]([c:5]1[H:10])[N:11]([H:49])[C:12](=[O:13])[C:14]2([C:39]([C:38]([N:17]([C:16]([C:15]2([H:46])[H:47])([H:44])[H:45])[S:18](=[O:19])(=[O:20])[C:21]3=[C:22]([N:23]([N:24]=[C:25]3[C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])[C:34]([H:35])([H:36])[H:37])([H:42])[H:43])([H:40])[... | [
-4.549983978271484,
-2.5782530307769775,
-0.743710994720459,
-4.444125175476074,
-1.143507957458496,
-0.3268199861049652,
-3.2223949432373047,
-0.6205880045890808,
-0.275752991437912,
-3.0769829750061035,
0.6509580016136169,
0.08764199912548065,
-4.149134159088135,
1.4726769924163818,
0.... | [
-1003156.125
] | [
-0.43141472339630127,
0.8901152014732361,
0.7546363472938538,
-5.639193058013916,
3.170167922973633,
0.9476394057273865,
3.8095295429229736,
3.699503183364868,
-0.9663504362106323,
-9.427109718322754,
-0.28439071774482727,
0.4070117175579071,
-1.1534931659698486,
2.9154300689697266,
1.25... |
[H:31][C:27]1([C:25]([C:24]([N:23]([C:28]1([H:29])[H:30])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]2[c:16]3[c:9]([n:8][c:7]([n:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:4... | [
-0.6816849708557129,
-5.397661209106445,
-1.628622055053711,
-1.3468329906463623,
-4.412364959716797,
-0.6760609745979309,
-0.5197250247001648,
-4.209404945373535,
0.5906029939651489,
0.46603599190711975,
-3.8279430866241455,
0.3213930130004883,
-0.3902660012245178,
-5.167535781860352,
1... | [
-1003200.125
] | [
-4.4348578453063965,
4.05670690536499,
1.3260835409164429,
6.319919586181641,
-3.388564348220825,
1.7361427545547485,
-6.821779251098633,
1.9368027448654175,
-0.7208131551742554,
1.5505131483078003,
-1.5859075784683228,
0.6830993294715881,
1.5598551034927368,
-0.5184314846992493,
0.27279... |
[H+:28].[H+:41].[H:26][C:25]1=[C:27]([C:30]([C:33]([C:35]1([H:36])[H:37])([H:34])[H:38])([H:31])[H:32])[H:29].[H:42][C-:40]([H:43])[N:12]1[C:13](=[O:14])[C:15]\2=[C:8]([N:7]=[C:6]([N-:17]/[C:16]2=[S+:18]\[C:19]([H:20])([H:39])/[C:21](=[N:23]\[H:24])/[O-:22])[C:5]([H:52])([C:1]([H:2])([H:3])[H:4])[C:48]([H:49])([H:50])[... | [
0.2825939953327179,
4.59416389465332,
-0.22842800617218018,
1.00246000289917,
5.472525119781494,
-0.42596301436424255,
-0.38304799795150757,
4.885536193847656,
0.3962860107421875,
-0.1927890032529831,
4.345489025115967,
-1.2898290157318115,
1.1186189651489258,
3.2365989685058594,
-0.0322... | [
-1002721.625
] | [
129.95001220703125,
-64.34481048583984,
-208.47059631347656,
-20.67597007751465,
-33.60978698730469,
8.479642868041992,
-101.03270721435547,
25.723575592041016,
102.8078384399414,
6.37793493270874,
28.137365341186523,
45.07953643798828,
0.8854703307151794,
93.91290283203125,
172.30171203... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
-3.660588026046753,
-3.4929659366607666,
1.1401640176773071,
-3.187869071960449,
-4.029346942901611,
1.9605870246887207,
-3.6702380180358887,
-2.432806968688965,
1.379464030265808,
-4.689336776733398,
-3.835099935531616,
1.0542659759521484,
-2.904639959335327,
-3.7390120029449463,
-0.162... | [
-1003200.5
] | [
0.9917590618133545,
1.7402386665344238,
-6.254388809204102,
1.1927024126052856,
-2.0393168926239014,
2.9512951374053955,
-1.524727463722229,
2.1051881313323975,
2.4772772789001465,
-2.8718700408935547,
-0.7022550702095032,
1.1917691230773926,
2.8312294483184814,
-3.539468288421631,
2.899... |
[H:44][C:40]1([C:41]([N:30]([C:31]([C:33]([C:35]1([H:46])[C:36]([H:37])([H:38])[H:39])([H:34])[H:47])([H:32])[H:48])[C:28](=[O:29])[C:27]([H:49])([H:50])[S:26][c:8]2[c:9]3[c:10]([n:11][c:6]([n:7]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]3=[O:17])[C:18]([H:19])([H:20])[H:21])[C:2... | [
-2.2744688987731934,
-4.556783199310303,
0.42357999086380005,
-2.0485949516296387,
-5.617947101593018,
0.3583559989929199,
-2.2290821075439453,
-4.253133773803711,
1.4657800197601318,
-3.2853639125823975,
-4.386926174163818,
0.06419599801301956,
-1.2778409719467163,
-3.75907301902771,
-0... | [
-1003203.875
] | [
3.165374994277954,
0.10724090784788132,
-3.847195863723755,
-0.09721123427152634,
-2.288257598876953,
0.5475326776504517,
-1.3177424669265747,
-0.2546859085559845,
2.9196183681488037,
-2.4836156368255615,
-1.0758076906204224,
1.000762939453125,
-3.5408236980438232,
-5.941412925720215,
4.... |
[H:33][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:34])[H:35])[S:22](=[O:23])(=[O:24])[N:21]2[C:36]([C:37]([N:17]([C:18]([C:20]2([H:42])[H:43])([H:19])[H:44])[C:15](=[O:16])[C@:14]([H:45])([C:46]([H:47])([H:48])[H:49])[C:11]([H:12])([H:13])[N:4]3[C:5](=[N:6][C:2](=[N:3]3)[C:1]([H:50])([H:51])[H:52])[C:7]([H:8])([H:9])[... | [
-5.438525199890137,
-3.0447421073913574,
-0.005537999793887138,
-5.07188081741333,
-1.6093560457229614,
-0.06148200109601021,
-4.324041843414307,
-1.085811972618103,
-1.0075420141220093,
-4.253304958343506,
0.22104999423027039,
-0.6860290169715881,
-4.950181007385254,
0.43292298913002014,
... | [
-1003146.875
] | [
0.7033898830413818,
1.0756380558013916,
-1.226693868637085,
4.4399261474609375,
9.457501411437988,
-2.9317753314971924,
4.966009616851807,
-12.412296295166016,
-12.309181213378906,
-13.548796653747559,
-2.4777684211730957,
14.751632690429688,
2.0780434608459473,
-1.9537895917892456,
-4.8... |
[H:9][c:6]1[c:7]([c:2]([n:3][c:4]([c:5]1[H:10])[N:11]([H:49])[C:12](=[O:13])[C@:14]2([C:39]([C:38]([C:37]([N:16]([C:15]2([H:46])[H:47])[S:17](=[O:18])(=[O:19])[C:20]3=[C:21]([N:22]([N:23]=[C:24]3[C:25]([H:26])([H:27])[H:28])[C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])([H:44])[H:45])([H:42])[H:43])([H:40])... | [
6.319232940673828,
-1.206866979598999,
2.3161048889160156,
5.726709842681885,
-0.8910350203514099,
0.9787819981575012,
4.582752227783203,
-0.2235729992389679,
0.9764950275421143,
4.0113420486450195,
0.08472999930381775,
-0.18296599388122559,
4.55623197555542,
-0.25921401381492615,
-1.416... | [
-1003156.3125
] | [
0.6767705678939819,
-0.3313705623149872,
-0.1754007190465927,
2.92977237701416,
-1.8741403818130493,
-3.4739327430725098,
-6.132562637329102,
3.5860888957977295,
3.5311830043792725,
7.897941589355469,
-5.203334331512451,
-6.380050182342529,
-2.0959410667419434,
1.219875454902649,
-2.1780... |
[H:49][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:50])([H:51])[H:52])[C:8]([H:9])([H:10])[H:11])[H:12])[S:13](=[O:14])(=[O:15])[N:16]2[C:41]([C:39]([N:20]([C:19]([C:17]2([H:18])[H:47])([H:45])[H:46])[C:21](=[O:22])[C:23]([H:24])([H:25])[C@@:26]([H:38])([C:34]([H:35])([H:36])[H:37])[N:27]3[C:28](=[N:29][C:30](=[N:31]3)... | [
-7.160553932189941,
-1.5747359991073608,
1.3275389671325684,
-5.943171977996826,
-0.899170994758606,
0.7790129780769348,
-5.459774017333984,
0.26023098826408386,
1.3757740259170532,
-4.336738109588623,
0.9024369716644287,
0.885936975479126,
-3.6974899768829346,
0.37020400166511536,
-0.21... | [
-1003142.0625
] | [
0.8126502633094788,
0.3139567971229553,
-0.32271644473075867,
2.5100784301757812,
0.6647001504898071,
-1.753662109375,
2.727926731109619,
1.317233681678772,
-1.8252809047698975,
-1.2981668710708618,
1.8005032539367676,
1.5693143606185913,
10.596384048461914,
4.218986511230469,
-4.6800003... |
[H+:25].[H+:47].[H:43][C-:39]([H:44])[C:40]([H:41])([H:42])[N:30]([C-:28]([C:27]([H:49])([H:50])/[S+:26]=[C:8]\1/[C-:9]2[C:10](=[N:11][C:6](=[N:7]1)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N+:12](=[C:22]([H:23])[H:24])[C:13](=[O:14])[N:15]([C:16]2=[O:17])[C:18]([H:19])([H:20])[H:21])[O-:29])[C:31]([H:32])([H:48])... | [
1.2501989603042603,
4.737089157104492,
-0.4189170002937317,
2.3938369750976562,
4.616310119628906,
-0.8003219962120056,
1.1789970397949219,
5.866026878356934,
-0.26502400636672974,
0.6241340041160583,
4.445462226867676,
-1.3770910501480103,
0.909974992275238,
3.6521549224853516,
0.535414... | [
-1002745.1875
] | [
45.99228286743164,
-10.186532020568848,
-133.93006896972656,
-56.4801139831543,
2.899822235107422,
20.058197021484375,
-11.794220924377441,
-43.9149055480957,
15.863767623901367,
27.04195785522461,
26.978181838989258,
29.650196075439453,
-63.823978424072266,
246.9957733154297,
164.829284... |
[H+:28].[H:48][c:5]1[c:4]([c:3]([c:8]([c:7]([c:6]1[N:15]([H:47])[C:16](=[O:17])[C:18]([H:19])([H:20])/[S+:21]=[C:22]\2/[N-:23][N:24]=[C:25]([N:26]2[N-:27][H:29])[C:30]3([C:35]([C:34]([C:33]([C:32]([C:31]3([H:44])[H:45])([H:42])[H:43])([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])[H:46])[H:14])[O:9][C:10]([H:11])([H:12])... | [
-6.449721813201904,
-2.229588031768799,
-1.1139780282974243,
-5.127145767211914,
-2.4542770385742188,
-0.5403969883918762,
-4.3078742027282715,
-1.2801300287246704,
-0.347461998462677,
-4.6843180656433105,
-0.10187099874019623,
-0.7286549806594849,
-3.8226609230041504,
0.7845079898834229,
... | [
-1002525.1875
] | [
21.141002655029297,
19.48865509033203,
-51.189151763916016,
-50.67885971069336,
31.73072052001953,
-22.6082763671875,
-240.0366973876953,
-125.8560791015625,
-102.54092407226562,
-184.15045166015625,
-7.230976581573486,
-100.27074432373047,
159.56765747070312,
177.34739685058594,
87.1307... |
[H:29][C-:28]([H:30])[N+:23](=[C:24]([H:34])[H:35])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]1[c:16]2[c:9]([n:8][c:7]([n:18]1)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]2=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:44])[H:... | [
2.307147979736328,
3.962857961654663,
1.3820830583572388,
0.8910629749298096,
4.0505781173706055,
1.2094659805297852,
0.3884040117263794,
4.355649948120117,
-0.24049200117588043,
0.7620450258255005,
5.117134094238281,
-0.6664260029792786,
-0.8238229751586914,
4.262608051300049,
-0.343757... | [
-1002684.375
] | [
0.974980890750885,
12.51129150390625,
-182.05126953125,
-133.36935424804688,
3.069835662841797,
26.925254821777344,
-148.4576873779297,
-235.44583129882812,
66.16077423095703,
64.00658416748047,
127.9222412109375,
-74.0546875,
56.541343688964844,
40.43732833862305,
25.67813491821289,
1... |
[H+:8].[H+:42].[H:52][C:1]#[C:2][C:3]([C:44]([H:45])([H:46])[H:47])([C:48]([H:49])([H:50])[H:51])[N:4]([H:43])[C:5](=[O:6])/[C:7](=[S+:10]\[C:11]1=[N:12][C:13]2=[C:14]([N:15]1[C:16]([H:27])([H:28])[C:17]([H:25])([H:26])[C:18]([H:23])([H:24])[C:19]([H:20])([H:21])[H:22])[C:29](=[O:30])[N:31]([C-:32]([N:34]2[C:35]([H:36]... | [
-5.964972972869873,
-0.9422879815101624,
0.5812979936599731,
-4.726053237915039,
-0.7519199848175049,
0.8080390095710754,
-3.338655948638916,
-0.38184499740600586,
1.1702879667282104,
-2.93208909034729,
0.6092010140419006,
0.368692010641098,
-2.85853910446167,
0.4572499990463257,
-1.0975... | [
-1002685.8125
] | [
107.19351959228516,
16.876680374145508,
5.565920352935791,
-160.129150390625,
-23.950916290283203,
-34.900821685791016,
-83.644287109375,
-168.3242950439453,
45.98323440551758,
28.10683822631836,
9.455198287963867,
-6.166012287139893,
133.15769958496094,
340.9068298339844,
320.2383422851... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-3.0775399208068848,
-3.1160359382629395,
-1.9165090322494507,
-2.088779926300049,
-3.5633881092071533,
-1.8463109731674194,
-3.804703950881958,
-3.193218946456909,
-0.5806930065155029,
-3.8979110717773438,
-4.237033843994141,
-0.2808369994163513,
-4.811294078826904,
-2.788470983505249,
... | [
-676826.125
] | [
-4.193257808685303,
-1.2115142345428467,
2.9409334659576416,
3.10800838470459,
-0.8306450843811035,
-0.5933611392974854,
5.3824286460876465,
1.0031927824020386,
-1.7717565298080444,
-1.9888851642608643,
0.6259178519248962,
1.5467031002044678,
-1.7560515403747559,
-0.8757809996604919,
1.6... |
[H+:40].[H+:51].[H:18][C-:10]1[C+:9]([C-:8]([C+:7]([C-:6]([C+:11]1[N:12]2[C-:13]([N-:14][N-:15][N-:16]2)[H:17])[O:5][C:1]([H:2])([H:3])[H:4])[H:52])[S+2:20]([N:23]3[C+:24]([C@:26]4([C+:27]([C:28]([C:29]([C:30]([C:31]4([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[H:41])[C:42]([C:43]([C:44]3([H:45])[H:46])... | [
3.1557400226593018,
2.3920810222625732,
2.1161489486694336,
3.1739420890808105,
3.277225971221924,
1.405940055847168,
4.130055904388428,
2.5735650062561035,
2.6577699184417725,
2.2581429481506348,
2.2467451095581055,
2.611906051635742,
3.3711090087890625,
1.0636930465698242,
1.0959340333... | [
-1002623.375
] | [
84.55872344970703,
-5.734817981719971,
-95.34321594238281,
-15.708771705627441,
-27.455093383789062,
15.249267578125,
-31.30432891845703,
-27.679391860961914,
-4.062249183654785,
-31.643871307373047,
-7.27928352355957,
26.85736083984375,
66.69662475585938,
116.95541381835938,
153.8990173... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
0.16775299608707428,
2.620755910873413,
1.630200982093811,
0.06852699816226959,
3.5271260738372803,
2.2207820415496826,
0.42454099655151367,
2.979278087615967,
0.1724880039691925,
1.3271169662475586,
3.587536096572876,
0.10113000124692917,
-0.407476007938385,
3.575083017349243,
-0.203151... | [
-676832.125
] | [
1.0382930040359497,
3.447115421295166,
-3.574374198913574,
0.04557940363883972,
0.597499668598175,
2.79727840423584,
-1.2375074625015259,
-4.465630054473877,
2.5390846729278564,
0.06381377577781677,
1.8026673793792725,
-1.8795357942581177,
1.3686414957046509,
0.9469528198242188,
-1.89212... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-5.087410926818848,
-2.7383499145507812,
1.8394570350646973,
-6.0147318840026855,
-2.652272939682007,
1.2789340019226074,
-4.243002891540527,
-1.4815119504928589,
1.685595989227295,
-3.3310699462890625,
-1.5784130096435547,
2.2774391174316406,
-4.794015884399414,
-0.6192700266838074,
2.0... | [
-676831.0625
] | [
2.2745554447174072,
3.8442931175231934,
1.6642404794692993,
-2.7840065956115723,
-0.7638916969299316,
-1.3171815872192383,
-2.023120880126953,
-2.7045814990997314,
-3.7584586143493652,
0.9267025589942932,
2.1769943237304688,
0.6421339511871338,
1.6330605745315552,
1.6246423721313477,
1.0... |
[H+:45].[H:26][C-:25]([H:33])[C:27]([H:31])([H:32])[C:28]([H:29])([H:30])[N+:23](=[C:24]([H:34])[H:35])[C:21](=[O:22])[C:20]([H:36])([H:37])/[S+:19]=[C:17]/1\[C:16]2=[C:9]([N:8]=[C:7]([N-:18]1)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]2=[... | [
-7.416250228881836,
-1.374045968055725,
0.7351800203323364,
-6.463254928588867,
-0.639549970626831,
-0.3751769959926605,
-5.0052409172058105,
-0.42693600058555603,
0.05536700040102005,
-4.6890339851379395,
-1.5452439785003662,
0.2071080058813095,
-5.096036911010742,
-0.1646369993686676,
... | [
-1002606.3125
] | [
-45.362491607666016,
104.39579772949219,
-151.43673706054688,
-78.5331039428711,
11.291146278381348,
1.4155797958374023,
-187.7840576171875,
-316.0699157714844,
-122.48392486572266,
-1.8256710767745972,
39.653472900390625,
-5.500978946685791,
-7.033804416656494,
126.1699447631836,
299.28... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-5.7903361320495605,
-2.2293059825897217,
0.8715239763259888,
-6.35463809967041,
-2.3566269874572754,
1.7908250093460083,
-4.773499011993408,
-1.108476996421814,
1.0334910154342651,
-4.101379871368408,
-1.3402010202407837,
1.8619120121002197,
-5.2887701988220215,
-0.17768900096416473,
1.... | [
-676826.8125
] | [
2.1433987617492676,
3.5008413791656494,
2.4535276889801025,
-1.9799120426177979,
-1.5234599113464355,
0.9661595225334167,
-1.0689963102340698,
-2.327214002609253,
-4.1282734870910645,
0.9694964289665222,
2.004619836807251,
0.8851051330566406,
1.374192237854004,
1.369279384613037,
1.53935... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:8]([H:28])([H:29])[N+:5]([H:6])([H:7])[C@:3]([H:4])([C:30]23[C:41]([C:37]4([C:38]([C:33]([C:31]2([H:32])[H:54])([C:34]([C:35]([C:36]4([H:45])[H:46])([C:47]3([H:48])[H:49])[H:50])([H:51])[H:52])[H:53])([H:39])[H:40])[H:44])([H:42])[H:43])[C:1]([H:2])([H:55])[H:56])[H:27]... | [
2.188143014907837,
2.529823064804077,
-1.3978559970855713,
2.2321670055389404,
3.0119240283966064,
-0.4267590045928955,
1.9412790536880493,
1.0323439836502075,
-1.2911889553070068,
1.9269640445709229,
0.6212210059165955,
-2.308664083480835,
0.534421980381012,
0.8071119785308838,
-0.79000... | [
-676853.0625
] | [
-1.7733834981918335,
-4.292569160461426,
0.46268603205680847,
0.20594154298305511,
1.6192042827606201,
1.789175033569336,
14.889220237731934,
3.348989963531494,
-2.154341459274292,
-3.298409938812256,
-0.8762660026550293,
3.3492069244384766,
2.0289623737335205,
-4.962106227874756,
-6.510... |
[H+:19].[H+:38].[H:33][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:34])[H:35])[S:22](=[O:23])(=[O:24])[N:21]2[C:36]([C-:37]([N:17]([C-:18]([C:20]2([H:42])[H:43])[H:44])[C:15](=[O:16])[C@:14]([H:45])([C:46]([H:47])([H:48])[H:49])[C:11]([H:12])([H:13])[N:4]3[C:5]#[N+:6][C:2](=[N:3]3)[C:1]([H:50])([H:51])[H:52])[H:39])([H... | [
2.2137110233306885,
3.530508041381836,
-1.0074620246887207,
2.8467469215393066,
2.359002113342285,
-0.3455989956855774,
3.5915510654449463,
1.5138059854507446,
-0.9084849953651428,
3.748950958251953,
0.5508540272712708,
0.11440400034189224,
3.1123669147491455,
0.8684009909629822,
1.10408... | [
-1002674.5625
] | [
-55.73013687133789,
9.665508270263672,
-90.03069305419922,
-100.36653900146484,
60.28367233276367,
82.5208740234375,
27.873260498046875,
-39.51249313354492,
-17.839046478271484,
-111.97241973876953,
312.6482238769531,
-78.94566345214844,
-156.41351318359375,
113.23181915283203,
250.08567... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-3.8444249629974365,
-2.8823111057281494,
-1.9146369695663452,
-4.839645862579346,
-3.046999931335449,
-1.509397029876709,
-2.773871898651123,
-3.2145071029663086,
-0.8843370079994202,
-1.7881280183792114,
-3.060058116912842,
-1.3262039422988892,
-2.8532729148864746,
-4.26616096496582,
-... | [
-676828.5
] | [
4.468375205993652,
-2.6103975772857666,
1.742490530014038,
-3.4741663932800293,
0.011751486919820309,
0.46562448143959045,
-3.860924243927002,
2.203970432281494,
0.09222722798585892,
1.5505926609039307,
-1.3903017044067383,
1.1029962301254272,
2.2605578899383545,
0.024595113471150398,
0.... |
[H:35][c:34]1[c:33]([c:32]([c:31]([c:30]([c:29]1[C:27](=[O:28])[N:26]([H:44])[N:25]([H:45])[C:23](=[O:24])[C:22]([H:46])([H:47])[S:21][C:7]2=[N+:6]([C:10](=[C:11]([H:20])[C:12]([H:13])([H:14])[H:15])[N:9]=[N:8]2)[C:5]([H:48])([H:49])[C:2]([H:3])([H:4])[C:1]([H:50])([H:51])[H:52])[H:43])[H:42])[O:37][C:38]([H:39])([H:40... | [
-5.6798200607299805,
-1.1865789890289307,
-1.601897954940796,
-4.097818851470947,
-1.1396880149841309,
-1.3373609781265259,
-3.5573580265045166,
-1.836719036102295,
-1.8806719779968262,
-3.762984037399292,
-0.21744099259376526,
-1.6933510303497314,
-4.017892837524414,
-1.4461380243301392,
... | [
-1002767.125
] | [
-1.9356263875961304,
2.515063524246216,
-103.77327728271484,
-105.62886810302734,
-25.15467643737793,
-51.74938201904297,
15.988080978393555,
-38.40446090698242,
-37.50684356689453,
16.03912925720215,
39.29172897338867,
7.44595193862915,
-8.762411117553711,
89.86337280273438,
179.4413299... |
[H+:13].[H+:38].[H:39]/[C-:37]=[N+:17](/[C:15](=[O:16])[C@@:14]([H:45])([C-:11]([H:12])[N:4]1[C:5]#[N+:6][C:2](=[N:3]1)[C:1]([H:50])([H:51])[H:52])[C:46]([H:47])([H:48])[H:49])\[C:18]([H:19])([H:44])[C:20]([H:42])([H:43])[N:21]([C-:36]([H:40])[H:41])[S:22](=[O:23])(=[O:24])[c:25]2[c:30]([c:29]([c:28]([c:27]([c:26]2[H:3... | [
2.923949956893921,
3.1070048809051514,
-1.7655400037765503,
3.338315963745117,
1.9272170066833496,
-1.0004379749298096,
3.54123592376709,
0.8140090107917786,
-1.4917470216751099,
3.704569101333618,
-0.04716400057077408,
-0.3955320119857788,
3.6110799312591553,
0.6008390188217163,
0.57055... | [
-1002638.3125
] | [
-7.929922103881836,
28.489721298217773,
-74.72770690917969,
-63.004398345947266,
90.61398315429688,
94.64436340332031,
20.652950286865234,
-112.06863403320312,
-88.70659637451172,
5.9942626953125,
222.45094299316406,
-215.4967041015625,
-54.71626663208008,
231.68743896484375,
371.5408630... |
[H+:29].[H:42][C-:36]\1[C:37](=[C:38]([O:39]/[C:35]1=[C:33](\[N:32]2[C:31]([C-:28]([N+:27](=[C:25]=[O:26])[C:45]([C:43]2([H:44])[H:48])([H:46])[H:47])[H:30])([H:49])[H:50])/[O-:34])[H:40])[H:41].[H:20][C-:11]([C:12]([H:13])([H:14])[H:15])[C:16]([H:17])([H:18])[H:19].[H:23][C:22](=[S+:21][C:7]1=[N+:6]([C-:10]=[N+:9]=[N:... | [
-5.5216898918151855,
-0.2507709860801697,
1.4286930561065674,
-5.356537818908691,
0.5928149819374084,
2.0124669075012207,
-6.458922863006592,
-0.3621880114078522,
1.102031946182251,
-5.090170860290527,
-1.15168297290802,
1.8136279582977295,
-4.799954891204834,
-0.1488640010356903,
-0.109... | [
-1002502.75
] | [
64.8454360961914,
-40.67477798461914,
-93.11207580566406,
10.968921661376953,
34.03468322753906,
14.877852439880371,
-96.46821594238281,
-14.89453125,
-0.3672274351119995,
-2.357447862625122,
-9.7021484375,
16.175716400146484,
-24.34726905822754,
407.8570251464844,
303.7260437011719,
6... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
0.06761600077152252,
2.48252010345459,
-2.0367109775543213,
0.9631509780883789,
1.9165799617767334,
-2.2866809368133545,
0.12493500113487244,
3.013792037963867,
-0.6107649803161621,
-0.7687159776687622,
3.6037869453430176,
-0.4081690013408661,
0.9888139963150024,
3.670893907546997,
-0.50... | [
-676828.4375
] | [
0.3142046332359314,
3.9832534790039062,
3.337756633758545,
2.092864990234375,
-1.824241042137146,
-2.1549131870269775,
-1.2177456617355347,
-5.2594828605651855,
-2.3613789081573486,
0.6481021642684937,
1.4063434600830078,
1.9523333311080933,
-0.3042982816696167,
1.877421498298645,
1.8013... |
[H:49][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:50])([H:51])[H:52])[C:8]([H:9])([H:10])[H:11])[H:12])[S:13](=[O:14])(=[O:15])[N:16]2[C:41]([C:39]([N:20]([C:19]([C:17]2([H:18])[H:47])([H:45])[H:46])[C:21](=[O:22])[C:23]([H:24])([H:25])[C@@:26]([H:38])([C:34]([H:35])([H:36])[H:37])[N:27]3[C:28](=[N:29][C:30](=[N:31]3)... | [
7.216836929321289,
1.7755069732666016,
0.7735490202903748,
6.039896011352539,
1.1268850564956665,
0.2455810010433197,
5.232176780700684,
1.8631000518798828,
-0.7078229784965515,
3.9413249492645264,
1.1666920185089111,
-1.1303939819335938,
3.545527935028076,
-0.20202699303627014,
-0.73543... | [
-1002674.5
] | [
12.828034400939941,
54.51121520996094,
-53.3128776550293,
-145.4954071044922,
-9.588294982910156,
-30.51053810119629,
-58.727806091308594,
-114.06266784667969,
27.461217880249023,
127.72456359863281,
-119.5186996459961,
129.33253479003906,
56.48649597167969,
94.97869110107422,
41.3528404... |
[H+:37].[H:4][C-:3]([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52].[H:31][C-:27]([H:32])[C:25]([H:26])([H:33])[C:24]([H:34])([H:35])[N:23]([C-:28]([H:29])[H:30])[C:21](=[O:22])/[C:20](=[S+:19]/[C:17]1=[N:18][C:7](=[C:6]([H:46])[H:47])[N:8]=[C:9]([C+:16]1/[C:14](=[N:13]/[C:38]([H:39])([H:40])[H:41])/[O-:15])[N:1... | [
3.756395101547241,
4.897119045257568,
-0.42170199751853943,
2.457174062728882,
4.834884166717529,
0.08395099639892578,
1.754868984222412,
3.636101007461548,
-0.31245601177215576,
2.2388360500335693,
2.662872076034546,
0.03669099882245064,
1.5431549549102783,
3.295171022415161,
-1.5246390... | [
-1002745.625
] | [
12.001502990722656,
77.67162322998047,
-139.00411987304688,
-132.20132446289062,
51.72696304321289,
25.208417892456055,
-100.5564956665039,
-157.63192749023438,
-48.80156707763672,
-2.251498222351074,
32.254547119140625,
-7.717796325683594,
20.96149253845215,
40.765602111816406,
69.15149... |
[H:34]/[C-:28]=[C:29](\[H:33])/[C:30]([H:31])([H:32])[C-:25]([H:39])[C:26]([H:37])([H:38])[C-:27]([H:35])[H:36].[H:47][c:11]1[c:12]([c:13]([c:14]2=[N+:15]([C:7](=[C:6]([H:53])[H:54])[N+:8](=[c:9]2[c:10]1[H:48])[C:49]([H:50])([H:51])[H:52])[C:16]([H:17])([H:18])/[C:19](=[O+:20]\[H:21])/[H:44])[H:45])[H:46].[H:42][C-:22]... | [
5.217019081115723,
0.12589000165462494,
0.13404999673366547,
6.294127941131592,
0.5906749963760376,
0.11893600225448608,
4.6886420249938965,
0.12855400145053864,
1.4031200408935547,
4.4946818351745605,
1.0056780576705933,
1.8280060291290283,
5.200682163238525,
-0.7215920090675354,
1.9349... | [
-676171.3125
] | [
90.2625732421875,
4.679682731628418,
-102.64459991455078,
-43.48395538330078,
-14.448569297790527,
4.0716729164123535,
-59.56817626953125,
-160.16537475585938,
72.83039093017578,
-4.935068130493164,
79.33760070800781,
51.19362258911133,
-7.216235637664795,
38.47016906738281,
17.121835708... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-0.30955401062965393,
-3.362823963165283,
0.5380769968032837,
-0.9443380236625671,
-4.020356178283691,
-0.04985399916768074,
1.1381609439849854,
-3.502577066421509,
0.08724900335073471,
1.2111879587173462,
-3.308892011642456,
-0.9834340214729309,
1.4720590114593506,
-4.527321815490723,
0... | [
-676830
] | [
4.221793174743652,
-2.540631055831909,
-3.723459005355835,
-2.8945298194885254,
-0.3961733281612396,
-0.19638381898403168,
-2.845564842224121,
2.9898650646209717,
3.249232769012451,
1.6581145524978638,
-1.363002896308899,
-0.2238260954618454,
1.8420733213424683,
0.6681864261627197,
-1.76... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
4.014798164367676,
2.279355049133301,
2.0542960166931152,
4.893677234649658,
2.9169600009918213,
2.021688938140869,
2.912415027618408,
2.8828508853912354,
1.194754958152771,
3.259726047515869,
2.9616239070892334,
0.163442000746727,
2.690053939819336,
3.8896560668945312,
1.548910975456237... | [
-676825.375
] | [
-1.77186918258667,
3.6942737102508545,
-3.6380183696746826,
2.7122809886932373,
-0.4707626402378082,
0.9124513268470764,
0.06914997100830078,
-3.5031075477600098,
3.8210391998291016,
-1.1710231304168701,
1.8118468523025513,
-1.1479885578155518,
-1.046195387840271,
0.4640686810016632,
-2.... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:8]([H:28])([H:29])[N+:5]([H:6])([H:7])[C@:3]([H:4])([C:30]23[C:41]([C:37]4([C:38]([C:33]([C:31]2([H:32])[H:54])([C:34]([C:35]([C:36]4([H:45])[H:46])([C:47]3([H:48])[H:49])[H:50])([H:51])[H:52])[H:53])([H:39])[H:40])[H:44])([H:42])[H:43])[C:1]([H:2])([H:55])[H:56])[H:27]... | [
-2.2803080081939697,
-2.842782974243164,
0.6047109961509705,
-3.163451910018921,
-3.414668083190918,
0.34109801054000854,
-2.1760880947113037,
-1.5964380502700806,
-0.26176100969314575,
-2.186892032623291,
-1.8946969509124756,
-1.3157589435577393,
-0.8382329940795898,
-0.9659810066223145,
... | [
-676854.5625
] | [
1.5014747381210327,
2.356008291244507,
-3.7647018432617188,
-1.2122920751571655,
-0.5915989875793457,
-0.3375546336174011,
-16.001157760620117,
-5.039813995361328,
0.8140056729316711,
2.813507556915283,
2.594468593597412,
1.279273271560669,
-4.759803771972656,
6.592641830444336,
0.408377... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-5.2209320068359375,
-1.202430009841919,
0.8407459855079651,
-5.108486175537109,
-2.128093957901001,
0.2825250029563904,
-4.177792072296143,
-0.18184299767017365,
0.40830299258232117,
-4.3163628578186035,
0.7445099949836731,
0.9689109921455383,
-4.310027122497559,
0.04951699823141098,
-0... | [
-676831
] | [
1.322105050086975,
4.341404438018799,
-1.8092901706695557,
-0.4263263940811157,
-3.005645990371704,
-0.9227656126022339,
1.1146397590637207,
-3.9441843032836914,
2.816671133041382,
0.3979129195213318,
2.1057395935058594,
-1.4688457250595093,
0.9074744582176208,
2.2432448863983154,
-0.558... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-0.2461010068655014,
-3.995227098464966,
1.1004589796066284,
-1.2003860473632812,
-3.474867105484009,
1.0782179832458496,
0.9062820076942444,
-3.001235008239746,
1.1215649843215942,
1.8560129404067993,
-3.5372769832611084,
1.1675540208816528,
0.8341130018234253,
-2.377669095993042,
2.014... | [
-676828.5
] | [
4.134445667266846,
1.8772578239440918,
1.8171308040618896,
-3.230276107788086,
0.6558954119682312,
-0.17584896087646484,
-2.7716195583343506,
-0.8916686177253723,
-3.6849424839019775,
1.691618800163269,
1.2875787019729614,
1.4483487606048584,
1.982822060585022,
0.9489105939865112,
0.6538... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-4.781473159790039,
-0.8674939870834351,
2.5217089653015137,
-4.328372001647949,
0.12062299996614456,
2.4771668910980225,
-3.9219770431518555,
-1.9045339822769165,
1.8114869594573975,
-4.381165981292725,
-2.8873870372772217,
1.9163999557495117,
-2.940610885620117,
-1.9442429542541504,
2.... | [
-676831.125
] | [
3.2016408443450928,
-4.798699855804443,
0.21183863282203674,
0.20519447326660156,
3.820408344268799,
0.6347427368164062,
-3.4658679962158203,
4.30976676940918,
-1.4342873096466064,
2.18741774559021,
-1.0704749822616577,
-0.42252108454704285,
1.0402828454971313,
-2.2580759525299072,
-0.20... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-5.407426834106445,
-0.6748340129852295,
-0.025066999718546867,
-4.72732400894165,
-1.4305830001831055,
0.36222898960113525,
-4.79272985458374,
0.7162669897079468,
0.046564001590013504,
-4.546261787414551,
0.9479110240936279,
1.0836819410324097,
-5.52331018447876,
1.4514609575271606,
-0.... | [
-676830.0625
] | [
-0.17105942964553833,
5.339056015014648,
2.2968783378601074,
1.132698655128479,
-3.5273919105529785,
0.7853135466575623,
0.4066832661628723,
-5.073786735534668,
-3.2089147567749023,
-0.2076147347688675,
2.427874803543091,
0.5933907628059387,
1.1135250329971313,
1.806260347366333,
1.26828... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-4.906627178192139,
-1.5157079696655273,
-2.3871610164642334,
-4.427064895629883,
-1.851802945137024,
-3.302985906600952,
-4.078982830047607,
-0.4344620108604431,
-1.7067209482192993,
-4.585982799530029,
-0.1021139994263649,
-0.7991020083427429,
-3.985466957092285,
0.42655301094055176,
-... | [
-676829.8125
] | [
0.9052308797836304,
4.3849897384643555,
1.571537733078003,
0.5628855228424072,
-1.6859066486358643,
-2.636139392852783,
1.0887936353683472,
-5.396140098571777,
-0.5823839902877808,
0.7173066735267639,
2.409322738647461,
0.44319942593574524,
0.540688157081604,
2.2140285968780518,
1.240929... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-0.9206759929656982,
-3.4375040531158447,
3.3979880809783936,
-0.9948689937591553,
-4.1912841796875,
2.6183459758758545,
-1.2822550535202026,
-2.0613749027252197,
2.856779098510742,
-1.220636010169983,
-1.3239890336990356,
3.6596310138702393,
-2.3112599849700928,
-2.0694820880889893,
2.4... | [
-676830.625
] | [
-2.672316551208496,
4.10918664932251,
-0.23386050760746002,
0.18118396401405334,
-2.7881250381469727,
-1.5621899366378784,
4.550431728363037,
-2.4410006999969482,
-0.7001217603683472,
-1.7833017110824585,
1.6553955078125,
-0.38808363676071167,
-0.9461215734481812,
2.223050355911255,
-0.1... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-4.946159839630127,
-2.8865439891815186,
-1.730944037437439,
-4.385450839996338,
-3.754199981689453,
-1.3930530548095703,
-4.1022047996521,
-1.6239889860153198,
-1.6283459663391113,
-4.676677227020264,
-0.7690479755401611,
-1.9895210266113281,
-3.2195560932159424,
-1.7210619449615479,
-2... | [
-676830.9375
] | [
2.154384136199951,
3.929330587387085,
-1.8592712879180908,
0.6962820887565613,
-2.945504665374756,
0.8312972784042358,
-1.7950544357299805,
-2.6402270793914795,
4.031535625457764,
1.5041511058807373,
1.7010329961776733,
-1.2686885595321655,
0.829894483089447,
2.23047137260437,
-0.6534633... |
[H+:44].[H:47][c:11]1[c:12]([c:13]([c:14]2[c:9]([c:10]1[H:48])[N:8]([C:7](=[N+:15]2[C:16]([H:17])([H:18])/[C:19](=[O+:20]/[H:21])/[C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C-:25]([H:39])[C:26]([H:37])([H:38])[C:27]([H:35])([H:36])[C-:28]([H:34])[C:29](=[C:30]([H:31])[H:32])[H:33])[C:6]([H:53])([H:54])[C:3]([H:... | [
-3.3572371006011963,
-4.6527910232543945,
-0.10235899686813354,
-3.4029319286346436,
-4.95531702041626,
0.8456889986991882,
-3.4563589096069336,
-3.0643470287323,
-0.3887920081615448,
-4.579072952270508,
-2.923229932785034,
-0.10185600072145462,
-3.4601190090179443,
-3.0632479190826416,
... | [
-676272.875
] | [
-3.2461092472076416,
64.5237045288086,
-68.99528503417969,
-23.99544334411621,
-12.109221458435059,
97.85305786132812,
-176.574462890625,
-155.4666748046875,
-63.616065979003906,
36.42487716674805,
8.333521842956543,
-18.47412109375,
20.890174865722656,
26.851707458496094,
56.58910751342... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-5.8574090003967285,
-2.0638179779052734,
1.014327049255371,
-5.413002014160156,
-3.0209310054779053,
0.7537909746170044,
-4.788524150848389,
-0.9872739911079407,
1.1372590065002441,
-4.089247226715088,
-1.2538340091705322,
1.9320590496063232,
-5.252982139587402,
-0.03844299912452698,
1.... | [
-676828.75
] | [
2.4368207454681396,
3.382221221923828,
2.334505796432495,
0.2849160432815552,
-3.0103940963745117,
-0.7648367881774902,
-1.2867261171340942,
-2.493865728378296,
-4.075842380523682,
1.0718873739242554,
1.9507182836532593,
0.8306901454925537,
1.5642118453979492,
1.3316770792007446,
1.39588... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-5.83489990234375,
-0.505515992641449,
0.9701849818229675,
-5.812826156616211,
-1.5079540014266968,
0.5509729981422424,
-4.644998073577881,
0.3070070147514343,
0.4803139865398407,
-4.691236972808838,
1.3150370121002197,
0.896103024482727,
-4.6843791007995605,
0.39254099130630493,
-0.6069... | [
-676825.8125
] | [
1.954357624053955,
3.657285451889038,
-2.1577377319335938,
-0.8352627158164978,
-2.9962947368621826,
-0.536426305770874,
-0.06590674817562103,
-3.9066030979156494,
2.8526811599731445,
0.9809040427207947,
1.7178266048431396,
-1.6238230466842651,
1.1229463815689087,
2.0831141471862793,
-0.... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-4.723911762237549,
-1.9976760149002075,
-0.9783809781074524,
-5.74220609664917,
-2.2707419395446777,
-0.7164899706840515,
-3.762223958969116,
-2.550271987915039,
0.0645970031619072,
-3.8842499256134033,
-3.631671905517578,
0.1300249993801117,
-4.006834030151367,
-2.128180980682373,
1.04... | [
-676829.8125
] | [
1.0744036436080933,
-2.3268678188323975,
4.760300636291504,
-2.4888083934783936,
0.8651465773582458,
-1.054823398590088,
0.4969681203365326,
1.395323634147644,
-4.4097113609313965,
0.9908495545387268,
0.07001324743032455,
2.223975419998169,
0.73405522108078,
-1.4722929000854492,
1.652065... |
[H+:46].[H:43][C-:30]\1[C:31](=[C:32]([C:33](=[C:34](/[C:29]1=[C:27](/[N:26]([H:44])[N:25]([H:45])[C:23](=[O:24])/[C:22](=[S+:21]\[C:7]2=[N:8][N:9]=[C:10]([N:6]2[C:5]([H:48])([H:49])[C:2]([H:3])([H:4])[C:1]([H:50])([H:51])[H:52])[C:11]([H:20])([C:12]([H:13])([H:14])[H:15])[C:16]([H:17])([H:18])[H:19])/[H:47])\[O-:28])[... | [
4.877420902252197,
1.8633970022201538,
2.8048489093780518,
4.604030132293701,
1.3017890453338623,
1.3487889766693115,
5.036491870880127,
2.0305049419403076,
0.5400679707527161,
4.91407585144043,
0.27254900336265564,
1.2104640007019043,
2.955533027648926,
1.0734230279922485,
1.03271102905... | [
-1002686.75
] | [
-61.40053176879883,
15.799177169799805,
-59.79057312011719,
-50.79692077636719,
6.4690842628479,
-27.005250930786133,
-16.70043182373047,
-36.85239791870117,
32.65574645996094,
25.600688934326172,
0.9507569074630737,
0.439303994178772,
139.95037841796875,
212.04440307617188,
181.31260681... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-3.4659030437469482,
-3.3474791049957275,
1.2721879482269287,
-4.182021141052246,
-4.07214879989624,
1.649453043937683,
-3.5232839584350586,
-3.3100171089172363,
-0.2491060048341751,
-4.536914825439453,
-3.062937021255493,
-0.568041980266571,
-3.2840540409088135,
-4.29816198348999,
-0.64... | [
-676831.625
] | [
-2.1458096504211426,
-1.5697970390319824,
-4.7502546310424805,
-0.9902660846710205,
-0.4264805316925049,
2.6926188468933105,
2.6789166927337646,
2.5099775791168213,
3.3439619541168213,
-0.980695366859436,
-1.2880862951278687,
-2.05070424079895,
-1.1604551076889038,
0.5716748237609863,
-2... |
[H+:42].[H:10][C-:5]([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9].[H:51][C:11](=[C:12]1[N:13]=[C:14]2[C+:21]([C:22](=[N:23]1)[S:24]/[C:25](=[C:26](\[N:28]3[C:33]([C:32]([C:30]([C:29]3([H:39])[H:40])([H:31])[H:38])([H:36])[H:37])([H:34])[H:35])/[O-:27])/[H:41])[C:19](=[O:20])[N:18]([C:16](=[O:17])[N:15]2[C:47]([H:4... | [
-2.6056649684906006,
-4.350226879119873,
0.513592004776001,
-2.1495110988616943,
-4.896191120147705,
1.3038649559020996,
-2.8617050647735596,
-3.285181999206543,
0.7095180153846741,
-3.4222939014434814,
-4.945858001708984,
-0.034960001707077026,
-1.4994020462036133,
-4.365560054779053,
-... | [
-1002687.75
] | [
-12.15534496307373,
-7.426103591918945,
-106.2870864868164,
1.2273615598678589,
-8.02098274230957,
19.40279197692871,
-3.0775578022003174,
-31.43438720703125,
3.7725212574005127,
9.654763221740723,
18.287715911865234,
38.765357971191406,
-43.918941497802734,
179.97085571289062,
168.04716... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-4.828920841217041,
-0.305759996175766,
0.4580560028553009,
-4.136291027069092,
-0.785893976688385,
1.1466469764709473,
-4.353724956512451,
-0.42674800753593445,
-0.9838119745254517,
-5.082831859588623,
0.04252199828624725,
-1.6442869901657104,
-4.287209987640381,
-1.4800089597702026,
-1... | [
-676827.6875
] | [
-0.6327019333839417,
-2.1268553733825684,
-4.853135108947754,
1.0339553356170654,
-1.1282968521118164,
3.2210137844085693,
1.7374353408813477,
3.3501389026641846,
4.586924076080322,
0.9135031700134277,
-1.3580567836761475,
-2.0061140060424805,
-0.42944982647895813,
-0.6389464735984802,
-... |
[H+:33].[H+:45].[H:43][C-:42]([H:44])[N:10]1[C:9]2=[C:16](/[C:17](=[S+:19]/[C:20]([H:36])([H:37])[C:21](=[O:22])[N:23]([C-:28]([H:29])[H:30])[C:24]([H:34])([H:35])[C:25](=[C:27]([H:31])[H:32])[H:26])/[N-:18][C:7](=[N:8]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[C:14](=[O... | [
3.398155927658081,
5.858942985534668,
0.9166820049285889,
2.4118189811706543,
5.202000141143799,
-0.018126999959349632,
2.425952911376953,
3.7822840213775635,
0.09592200070619583,
2.178044080734253,
3.3867299556732178,
1.143110990524292,
3.260308027267456,
3.1194980144500732,
-0.34109699... | [
-1002606.5625
] | [
-152.5204620361328,
149.5048370361328,
-119.29052734375,
-38.15644454956055,
55.70366668701172,
-47.35680389404297,
-45.059017181396484,
-172.76414489746094,
-5.103602886199951,
25.409832000732422,
21.690149307250977,
-20.72345733642578,
-13.9807710647583,
37.003265380859375,
22.80333328... |
[H+:19].[H+:25].[H:23][C-:22]([H:24])[N:12]1[c:10]2[c:9]([c:8]([n:7][c:6]([n:11]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[S:26][C:27]([H:49])([H:50])[C:28](=[O:29])[N:30]3[C:41]([C:40]([C:35]([C:33]([C:31]3([H:32])[H:48])([H:34])[H:47])([H:46])[C:36]([H:37])([H:38])[H:39])([H:44])[H:45])([H:42])[H:43])[C:16](=[O... | [
-1.3122919797897339,
-4.526634216308594,
0.7184150218963623,
-0.891755998134613,
-5.5711989402771,
0.535876989364624,
-0.8870019912719727,
-4.062376976013184,
1.5768959522247314,
-2.3920540809631348,
-4.514770984649658,
0.5606240034103394,
-0.7274659872055054,
-3.8666698932647705,
-0.634... | [
-1002718.75
] | [
28.36210060119629,
-63.14373016357422,
-105.94705963134766,
-22.475271224975586,
19.623849868774414,
29.59844207763672,
-0.5740606784820557,
7.939912796020508,
12.732794761657715,
2.314307689666748,
-2.383523941040039,
20.257572174072266,
30.448116302490234,
127.76435089111328,
269.07431... |
[H:34]/[C-:28]=[C:29](\[H:33])/[C:30]([H:31])([H:32])[C-:25]([H:39])[C:24]([H:40])([H:41])[O:23][C:22]([H:42])([H:43])[C:19](=[O+:20][H:21])[H:44].[H:47][c:11]1[c:12]([c:13]([c:14]2[c:9]([c:10]1[H:48])[N+:8](=[C:7]([N+:15]2=[C:16]([H:17])[H:18])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:49]([... | [
-5.586284160614014,
-0.1777610033750534,
1.1797829866409302,
-6.1106672286987305,
-0.4403199851512909,
1.9419620037078857,
-4.60271692276001,
-1.278836965560913,
0.7047770023345947,
-5.339453220367432,
-2.2611429691314697,
0.48427700996398926,
-4.111041069030762,
-1.8070570230484009,
1.4... | [
-676275.125
] | [
139.30130004882812,
21.424985885620117,
-74.29959869384766,
-70.75991821289062,
-46.723140716552734,
114.60807800292969,
-223.83851623535156,
-134.1207275390625,
83.83338165283203,
24.632610321044922,
49.22541046142578,
14.09952449798584,
37.0516471862793,
-5.772885322570801,
56.04077911... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-1.4616880416870117,
-3.209916114807129,
0.1910180002450943,
-1.3893649578094482,
-3.8307909965515137,
-0.6983680129051208,
-0.11352699995040894,
-2.5899949073791504,
0.5289040207862854,
0.6173959970474243,
-3.376816987991333,
0.7248020172119141,
-0.2043450027704239,
-1.989035964012146,
... | [
-676830.125
] | [
4.283251762390137,
0.9751765131950378,
2.587536096572876,
-0.7763961553573608,
-1.9731148481369019,
-2.606107473373413,
-2.4877257347106934,
0.4837355315685272,
-4.458345413208008,
1.7600288391113281,
0.8311135172843933,
1.6952236890792847,
1.9457556009292603,
0.4831995368003845,
1.46999... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-0.7075470089912415,
-2.4415090084075928,
-1.388664960861206,
-1.2950550317764282,
-2.750417947769165,
-0.5282490253448486,
0.6083940267562866,
-3.2083890438079834,
-1.4398399591445923,
1.0548269748687744,
-3.1051108837127686,
-2.4265029430389404,
0.40620699524879456,
-4.270003795623779,
... | [
-676828.1875
] | [
3.9473717212677,
-3.661210536956787,
-3.1459298133850098,
-2.9380862712860107,
0.4281217157840729,
2.291821002960205,
-2.657332420349121,
3.892319917678833,
2.69913387298584,
0.7485933899879456,
-1.6732492446899414,
0.1284445822238922,
2.567077159881592,
-0.18703125417232513,
-1.23863983... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-2.4478418827056885,
-3.7266530990600586,
0.9173960089683533,
-3.3540360927581787,
-4.31613302230835,
1.0242810249328613,
-2.5101840496063232,
-2.5205891132354736,
1.844815969467163,
-2.6382369995117188,
-2.862967014312744,
2.87197208404541,
-3.379086971282959,
-1.9131309986114502,
1.586... | [
-676834.875
] | [
-2.621690273284912,
3.254660129547119,
3.4659769535064697,
-1.0791990756988525,
-2.1340818405151367,
-1.5370635986328125,
3.4649620056152344,
-2.249542713165283,
-2.236699104309082,
-0.9213971495628357,
2.18595552444458,
0.5802210569381714,
-0.7133424878120422,
1.14549720287323,
1.891517... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-1.4617869853973389,
-3.1608779430389404,
0.6759529709815979,
-2.2046730518341064,
-2.3833200931549072,
0.5177649855613708,
-0.07952199876308441,
-2.5534279346466064,
0.8671069741249084,
0.6539360284805298,
-3.345597982406616,
1.0300029516220093,
-0.07946799695491791,
-1.9166209697723389,
... | [
-676827.875
] | [
4.536596775054932,
1.0438308715820312,
2.315587043762207,
-3.2879116535186768,
1.6198623180389404,
-0.6745625734329224,
-2.5819830894470215,
0.13505908846855164,
-4.14199686050415,
1.840395450592041,
0.8829255700111389,
1.5122668743133545,
2.0705337524414062,
0.4531437158584595,
1.100116... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
4.300148010253906,
4.220489978790283,
-0.7435950040817261,
4.825798988342285,
4.591990947723389,
-1.6183370351791382,
4.0287861824035645,
2.7301790714263916,
-0.892911970615387,
4.97301721572876,
2.1960771083831787,
-1.010640025138855,
3.4334609508514404,
2.553441047668457,
-1.7906650304... | [
-676827.875
] | [
0.2634633481502533,
-4.2885026931762695,
-2.17158579826355,
1.0221279859542847,
2.320749044418335,
-0.9619214534759521,
-1.83553946018219,
3.801448106765747,
3.904337167739868,
-0.3479459881782532,
-2.2442564964294434,
-1.1580040454864502,
0.5348764657974243,
-2.377887725830078,
-0.73421... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-4.529696941375732,
-3.044739007949829,
1.3522980213165283,
-4.764698028564453,
-3.608560085296631,
2.250694990158081,
-3.038304090499878,
-3.1421279907226562,
1.0603779554367065,
-2.7600209712982178,
-4.190218925476074,
0.9504129886627197,
-2.479854106903076,
-2.7372210025787354,
1.9059... | [
-676828.375
] | [
5.232554912567139,
-1.9238784313201904,
1.7946369647979736,
-2.566113233566284,
-0.002694185357540846,
1.6597439050674438,
-5.1935296058654785,
1.9229084253311157,
-2.8617477416992188,
2.3939082622528076,
0.6352265477180481,
0.49674755334854126,
2.2356534004211426,
-1.079202651977539,
0.... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-0.3926669955253601,
-4.57399320602417,
-2.024902105331421,
-0.9835389852523804,
-5.168859958648682,
-2.7152769565582275,
-0.8951200246810913,
-3.1371469497680664,
-2.010735034942627,
-1.9466489553451538,
-3.119610071182251,
-1.7193119525909424,
-0.8248720169067383,
-2.714529037475586,
-... | [
-676831.0625
] | [
-3.0689547061920166,
3.6081130504608154,
-1.3415762186050415,
-0.15081271529197693,
-2.5671708583831787,
-0.9427253603935242,
4.791482925415039,
-1.7500181198120117,
1.4936590194702148,
-1.1063140630722046,
2.0625994205474854,
-0.7340326905250549,
-1.9643125534057617,
1.5564494132995605,
... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
3.019011974334717,
4.700613021850586,
-0.6889539957046509,
2.06032395362854,
5.0192389488220215,
-0.2876499891281128,
3.0288240909576416,
3.199960947036743,
-0.9439299702644348,
3.9914069175720215,
2.9067180156707764,
-1.365875005722046,
2.2561941146850586,
2.9460930824279785,
-1.6720620... | [
-676827.6875
] | [
0.5478765964508057,
-3.956286668777466,
-2.651113986968994,
-2.2349228858947754,
1.8097774982452393,
1.1979745626449585,
-1.4867479801177979,
3.003396511077881,
4.673911094665527,
-0.17603157460689545,
-2.2185585498809814,
-1.3050956726074219,
0.7612579464912415,
-2.132183313369751,
-1.1... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
1.8724050521850586,
3.071911096572876,
1.9636540412902832,
2.2418770790100098,
3.9238619804382324,
2.5273540019989014,
1.898756980895996,
3.3869919776916504,
0.47377100586891174,
2.9173290729522705,
3.6322851181030273,
0.17078399658203125,
1.2758289575576782,
4.260112762451172,
0.2792930... | [
-676831.625
] | [
1.4264466762542725,
3.1320250034332275,
-3.962742328643799,
0.8009070754051208,
0.34215444326400757,
2.716736078262329,
-2.223067045211792,
-3.8456294536590576,
2.9430713653564453,
0.30980759859085083,
1.7155390977859497,
-1.8933637142181396,
1.234060287475586,
0.4176793694496155,
-2.178... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-0.795602023601532,
-3.099802017211914,
0.7483069896697998,
-1.371870994567871,
-3.47446608543396,
-0.0932689979672432,
-1.7228349447250366,
-2.6719090938568115,
1.8790440559387207,
-1.1538619995117188,
-2.55822491645813,
2.7991750240325928,
-2.4541239738464355,
-3.461430072784424,
2.055... | [
-676831.6875
] | [
-2.1224987506866455,
-1.0462416410446167,
5.76731538772583,
-0.3356928825378418,
-1.1615461111068726,
-3.215651273727417,
1.8279715776443481,
1.4833221435546875,
-5.059851169586182,
-1.4334299564361572,
-0.5151242017745972,
0.9608458876609802,
-0.17142821848392487,
1.3911138772964478,
2.... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-0.8293840289115906,
-4.433917999267578,
0.7704300284385681,
-0.8815069794654846,
-5.047854900360107,
1.664862036705017,
-1.6015310287475586,
-3.138921022415161,
0.9804360270500183,
-1.1791110038757324,
-2.5937280654907227,
1.8266270160675049,
-2.641740083694458,
-3.367439031600952,
1.21... | [
-676829.5625
] | [
-2.917187452316284,
3.0095462799072266,
2.4991321563720703,
0.8817480802536011,
-2.3955020904541016,
0.9285975098609924,
2.9299123287200928,
-1.3659685850143433,
-4.4029130935668945,
-1.8245742321014404,
1.3891040086746216,
0.9242953062057495,
-1.1802879571914673,
1.721816897392273,
1.46... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-2.7742090225219727,
-2.9511160850524902,
2.0513670444488525,
-1.801184058189392,
-3.423396110534668,
1.9399629831314087,
-3.5742011070251465,
-3.049025058746338,
0.7595070004463196,
-4.565334796905518,
-2.6191489696502686,
0.9121209979057312,
-3.7051620483398438,
-4.098665237426758,
0.4... | [
-676826.125
] | [
-4.428401470184326,
-1.584689736366272,
-2.77664852142334,
3.183164596557617,
-0.8033972978591919,
0.4962364733219147,
4.274263381958008,
1.9880396127700806,
1.177420735359192,
-1.9693866968154907,
-1.258303165435791,
-1.0983762741088867,
-2.017094612121582,
0.5733195543289185,
-1.421285... |
[H+:36].[H:47][c:11]1[c:12]([c:13]([c:14]2[c:9]([c:10]1[H:48])[N:8]([C:7](=[N+:15]2[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@:25]3([C:26]([C-:27]([C:28](=[C:29]([C:30]3([H:31])[H:32])[H:33])[H:34])[H:35])([H:37])[H:38])[H:39])[O:20][H:21])[C:6]([H:53])([H:54])[C:3]([H:4... | [
-4.918890953063965,
-2.8952860832214355,
1.3940709829330444,
-5.676097869873047,
-2.804819107055664,
0.6485139727592468,
-3.98164701461792,
-1.5282870531082153,
1.2877949476242065,
-3.242345094680786,
-1.7653650045394897,
1.9722059965133667,
-4.723607063293457,
-0.9648410081863403,
1.523... | [
-676209.0625
] | [
59.01400375366211,
-21.500640869140625,
47.68996810913086,
-21.785356521606445,
-0.3438323736190796,
-2.811307668685913,
-43.6102409362793,
-199.74490356445312,
49.68037033081055,
37.97075271606445,
12.707621574401855,
30.823467254638672,
-86.37506103515625,
110.68009948730469,
53.370368... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
-4.552342891693115,
-2.8130950927734375,
-1.0184520483016968,
-3.8271260261535645,
-3.42376708984375,
-1.5508960485458374,
-4.271005153656006,
-2.8194169998168945,
0.47821399569511414,
-4.315293788909912,
-3.8439900875091553,
0.8470410108566284,
-5.042609214782715,
-2.2474019527435303,
0... | [
-676831.3125
] | [
-1.5593558549880981,
-0.8502858877182007,
5.150692939758301,
1.893578290939331,
-1.3509620428085327,
-2.419816017150879,
2.6818315982818604,
1.5169224739074707,
-3.9098143577575684,
-0.4549461603164673,
0.8093181252479553,
2.4123549461364746,
-0.9115999341011047,
-0.9407308101654053,
2.2... |
[H:46][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:45])[N:15]([C:7](=[N+:8]2[C:49]([H:50])([H:51])[H:52])[C:6]([H:53])([H:54])[C:3]([H:4])([H:5])[C:1]([H:2])([H:55])[H:56])[C:16]([H:17])([H:18])[C@@:19]([H:44])([C:22]([H:42])([H:43])[O:23][C:24]([H:40])([H:41])[C@@:25]3([C:30]([C:29](=[C:28]([C:27]([C:26]3([H:37])[H:38]... | [
0.6150190234184265,
4.356116771697998,
-0.14060400426387787,
0.18387599289417267,
4.7692670822143555,
-1.0476590394973755,
1.3274999856948853,
3.0487349033355713,
-0.4549480080604553,
2.1107120513916016,
3.227005958557129,
-1.1925849914550781,
0.6244210004806519,
2.329883098602295,
-0.87... | [
-676830
] | [
3.078768491744995,
-2.996257781982422,
-2.380373239517212,
-1.5072520971298218,
2.218154191970825,
-0.960742712020874,
-2.8058481216430664,
1.9747880697250366,
3.2984490394592285,
1.441078543663025,
-1.4838391542434692,
-1.5032024383544922,
3.1555421352386475,
0.6495299339294434,
-0.5027... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.