smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:36][C:16]1([C@:17]2([C:33](=[O:34])[O:35][C@:11]1(/[C:2](=[N:3]/[N:4]([H:10])[C:5](=[S:9])[N:6]([H:7])[H:8])/[C:1]([H:38])([H:39])[H:40])[C:12]([H:13])([H:14])[H:15])[C:31](=[O:32])[O:30][C:21]([C:18]2([H:19])[H:20])([C:22]([H:23])([H:24])[H:25])[C:26]([H:27])([H:28])[H:29])[H:37] | [
-1.2590090036392212,
-2.1843039989471436,
1.6329259872436523,
-1.237699031829834,
-1.4430559873580933,
0.330267995595932,
-2.0342090129852295,
-0.5274850130081177,
-0.035555001348257065,
-3.0089399814605713,
-0.06206599995493889,
0.7512059807777405,
-3.805924892425537,
0.9478099942207336,
... | [
-859830.375
] | [
-2.9380850791931152,
3.0095036029815674,
-2.4122564792633057,
-8.045464515686035,
1.8889334201812744,
8.467952728271484,
14.27181625366211,
-6.17194938659668,
-14.668905258178711,
-8.221087455749512,
-7.164830207824707,
28.87921142578125,
-4.033100605010986,
3.136033058166504,
-8.0063638... |
[H:16][c:15]1[c:14]([c:13]([c:12]([c:11]([c:10]1[C:9]([H:37])([H:38])[C:7]([H:8])([H:39])[C:5](=[O:6])[N:4]([H:40])[N:1]([H:2])[H:3])[H:36])[H:35])[S:18](=[O:19])(=[O:20])[N:21]2[C:29]([C:27]([O:26][C:24]([C:22]2([H:23])[H:34])([H:25])[H:33])([H:28])[H:32])([H:30])[H:31])[H:17] | [
-1.5164209604263306,
-2.621090888977051,
0.3824729919433594,
-1.9092739820480347,
-3.519906997680664,
0.31979900598526,
-0.4719870090484619,
-2.6728579998016357,
-0.10186900198459625,
-2.2076919078826904,
-1.697342038154602,
-0.4874979853630066,
-3.213397979736328,
-1.0931270122528076,
-... | [
-859384.1875
] | [
101.43565368652344,
51.54237365722656,
-67.37227630615234,
-20.630767822265625,
-30.99457550048828,
-7.974501609802246,
-74.2741928100586,
-6.507315158843994,
36.12180709838867,
37.77280807495117,
-52.10067367553711,
124.71530151367188,
-128.38743591308594,
77.93643188476562,
294.0844726... |
[H:16][c:15]1[c:14]([c:13]([c:12]([c:11]([c:10]1[C:9]([H:37])([H:38])[C:7]([H:8])([H:39])[C:5](=[O:6])[N:4]([H:40])[N:1]([H:2])[H:3])[H:36])[H:35])[S:18](=[O:19])(=[O:20])[N:21]2[C:29]([C:27]([O:26][C:24]([C:22]2([H:23])[H:34])([H:25])[H:33])([H:28])[H:32])([H:30])[H:31])[H:17] | [
-7.77716588973999,
-0.5799409747123718,
-0.18592500686645508,
-8.459443092346191,
-0.2943579852581024,
0.5190420150756836,
-7.85566520690918,
0.08380600064992905,
-0.9583520293235779,
-6.47445011138916,
-0.4373910129070282,
0.33604899048805237,
-5.725732803344727,
0.6611959934234619,
0.0... | [
-859786.25
] | [
-1.0798264741897583,
1.8058595657348633,
-0.5640903115272522,
7.025758266448975,
1.694860816001892,
-3.912261962890625,
1.4942009449005127,
-3.3753104209899902,
4.506924152374268,
-11.559807777404785,
-8.683148384094238,
4.2584967613220215,
2.7342329025268555,
-2.2134571075439453,
8.9790... |
[H+:42].[H:43][C-:17]([C:15](=[O:16])[N:14]([H:44])[C:10]1=[S+:9][C:8]2=[C:7]([C:11]1=[C:12]=[N-:13])[C:6]([C:5]([C@:4]([C:45]2([H:46])[H:47])([H:52])[C:1]([H:2])([H:3])[H:53])([H:50])[H:51])([H:48])[H:49])[N+:18]3=[N:22][C:21](=[C:23]([F:24])[F:26])[C:20]4=[C:19]3[C:34]([C:31]([C:30]([C:29]([C:27]4([H:28])[H:41])([H:3... | [
-7.689946174621582,
-0.7482960224151611,
-0.12680700421333313,
-8.055992126464844,
-1.7214100360870361,
-0.029990000650286674,
-7.997838020324707,
0.06557700037956238,
0.4588780105113983,
-6.173120021820068,
-0.8795120120048523,
-0.06932500004768372,
-5.595226764678955,
-2.0117080211639404... | [
-1132835.75
] | [
47.952327728271484,
21.192886352539062,
-126.4874038696289,
-37.46342849731445,
-25.206405639648438,
11.251611709594727,
-22.811378479003906,
13.071255683898926,
25.264429092407227,
-28.0128231048584,
33.894657135009766,
-53.28450393676758,
7.885602951049805,
141.22523498535156,
72.88185... |
[H:35][C-:34]([H:36])[C:31]([H:32])([H:33])[C:30]([H:37])([H:38])[C:29]([H:39])([H:40])[C:27]([H:28])([H:41])[C:20]1=[C:19]=[N+:18]([N:22]=[C:21]1[C:23]([F:24])([F:25])[F:26])[C:17]([H:42])([H:43])[C:15](=[O:16])[N:14]([H:44])[C:10]2=[C:11]([C:7]3=[C:8]([S:9]2)[C:45]([C@@:4]([C:5]([C:6]3([H:48])[H:49])([H:50])[H:51])([... | [
-5.992006778717041,
-0.3526409864425659,
2.1930060386657715,
-6.363100051879883,
-1.3412599563598633,
2.122140884399414,
-4.812920093536377,
-0.40248799324035645,
2.2011640071868896,
-6.301146984100342,
0.3298180103302002,
0.7694609761238098,
-5.865675926208496,
1.64546799659729,
0.65743... | [
-1132890.75
] | [
118.3271713256836,
-65.45706939697266,
-186.56875610351562,
-14.340835571289062,
-18.62906265258789,
17.236949920654297,
-51.450340270996094,
-7.568152904510498,
5.650112152099609,
-98.16482543945312,
-57.73691177368164,
11.551300048828125,
-29.896453857421875,
209.90052795410156,
127.44... |
[H+:25].[H:24][C-:23]1[C:22]([O:21][C:20]([C:19]([N:18]1[C:17]([H:32])([H:33])[C:15](=[O:16])[N:14]([H:34])[C:12]2=[S+:11][C:10](=[C:9]([N-:13]2)[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40])[H:35])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27] | [
-3.236785888671875,
2.4386839866638184,
-0.05270199850201607,
-4.118888854980469,
1.2912670373916626,
-0.3659209907054901,
-4.297842979431152,
1.2555999755859375,
-1.4602999687194824,
-5.158472061157227,
1.453590989112854,
0.1313450038433075,
-3.764827013015747,
-0.1077369973063469,
0.03... | [
-859482.375
] | [
-156.5498046875,
66.29190826416016,
3.213974714279175,
-90.11075592041016,
-21.352313995361328,
-17.84334945678711,
2.9752285480499268,
-2.127134084701538,
15.646838188171387,
43.41972351074219,
-13.437113761901855,
-17.85887908935547,
-321.9322509765625,
252.8079376220703,
266.385803222... |
[H:37][c:6]1[c:7]([c:8]([c:9]([c:4]([c:5]1[H:38])[O:3][C:1]([H:2])([H:39])[H:40])[H:10])[N:11]([H:35])[C:12](=[O:13])[N:14]2[C:15]([C:18]([N:19]([C:27]([C:29]2([H:30])[H:31])([H:28])[H:32])[S:20](=[O:21])(=[O:22])[C:23]([H:24])([H:25])[H:26])([H:33])[H:34])([H:16])[H:17])[H:36] | [
-6.971945762634277,
-0.7990289926528931,
0.7604479789733887,
-7.335591793060303,
-1.7731980085372925,
0.8674709796905518,
-5.498904228210449,
-0.9790350198745728,
0.4495429992675781,
-4.764163017272949,
-0.06306099891662598,
0.18119899928569794,
-5.186488151550293,
1.1220639944076538,
-0... | [
-859438.1875
] | [
6.8784379959106445,
97.854248046875,
-39.694862365722656,
-8.506401062011719,
-29.46101188659668,
12.675594329833984,
-201.8850555419922,
-185.5884246826172,
89.24267578125,
29.01080894470215,
44.54018783569336,
-27.432815551757812,
-150.6142120361328,
234.1305389404297,
59.5166854858398... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21]([H:22])([H:23])[H:24])[N+:25](=[O:26])[O-:27])[H:28])[S:10](=[O:11])(=[O:12])[N:9]2[C:29]([C:30]([N:6]([C:7]([C:8]2([H:35])[H:36])([H:37])[H:38])[C:5]([H:39])([H:40])[C:1]([H:2])([H:3])[H:4])([H:31])[H:32])([H:33])[H:34])[H:19] | [
-5.618227005004883,
0.29409798979759216,
-0.8343889713287354,
-5.665139198303223,
1.2465410232543945,
-0.31296399235725403,
-6.34150505065918,
-0.38462400436401367,
-0.3898249864578247,
-5.886900901794434,
0.4662109911441803,
-1.8730590343475342,
-4.22252082824707,
-0.3193959891796112,
-... | [
-859726.3125
] | [
6.956160068511963,
-2.034151554107666,
-1.363053798675537,
-1.588619589805603,
2.9190478324890137,
0.9878209233283997,
-2.0741302967071533,
-1.240896463394165,
0.730230987071991,
-1.6760430335998535,
2.2325499057769775,
-2.3417913913726807,
-7.029852867126465,
0.6439090967178345,
-0.9922... |
[H+:36].[H:37][C:6]1=[C:5]([C:4](=[C:9]([C:8](=[C-:7]1)[N:11]([H:35])[C:12](=[O:13])[N:14]2[C:15]([C:18]([N:19]([C:27]([C:29]2([H:30])[H:31])([H:28])[H:32])[S:20](=[O:21])(=[O:22])[C:23]([H:24])([H:25])[H:26])([H:33])[H:34])([H:16])[H:17])[H:10])[O:3][C:1]([H:2])([H:39])[H:40])[H:38] | [
-5.722620964050293,
-1.7033350467681885,
1.7346630096435547,
-5.72217321395874,
-0.7852529883384705,
2.218890905380249,
-5.499173164367676,
-1.3594859838485718,
0.2440049946308136,
-4.5514140129089355,
-0.7448999881744385,
-0.2012850046157837,
-4.535912036895752,
-0.6646990180015564,
-1.... | [
-859385.0625
] | [
-96.8178482055664,
33.952152252197266,
-90.62299346923828,
-2.7527246475219727,
40.6201171875,
24.087465286254883,
-184.4410858154297,
-134.11026000976562,
102.44425964355469,
73.72803497314453,
38.22935485839844,
-95.86345672607422,
283.9481506347656,
95.53504943847656,
201.290725708007... |
[H+:24].[H:37][c:36]1[c:35]([c:34]([c:33]([c:32]([c:31]1[S:2](#[O+:3])=[O:1])[H:41])[H:40])[Br:39])[H:38].[H:23][C:16]1=[C:17]([C:18](=[C:19]([C:14](=[C-:15]1)[C:13]([H:25])([H:26])[C:12]2=[N:11][C-:10]3[C:9](=[C:8]([C:7](=[C:6]([C:5]3=[N:4]2)[H:30])[H:29])[H:28])[H:27])[H:20])[H:21])[H:22] | [
1.325788974761963,
1.2553410530090332,
-1.6125309467315674,
1.0652669668197632,
1.04276704788208,
-0.3363740146160126,
1.514186978340149,
2.07149600982666,
0.6296129822731018,
1.4581700563430786,
-0.5247510075569153,
0.12215399742126465,
0.8173850178718567,
-1.8243980407714844,
-0.470376... | [
-2511681.5
] | [
59.897457122802734,
21.729394912719727,
-244.22227478027344,
-110.15138244628906,
42.50325393676758,
241.38340759277344,
-22.19808006286621,
-69.53997039794922,
-30.696155548095703,
-154.587890625,
81.45756530761719,
-238.49578857421875,
91.9496078491211,
85.86029815673828,
121.237922668... |
[H:22][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:23])[H:24])[C:13]([H:25])([H:26])[C:12]2=[N:11][c:10]3[c:9]([c:8]([c:7]([c:6]([c:5]3[N:4]2[S:2](=[O:1])(=[O:3])[c:31]4[c:36]([c:35]([c:34]([c:33]([c:32]4[H:41])[H:40])[Br:39])[H:38])[H:37])[H:30])[H:29])[H:28])[H:27])[H:20])[H:21] | [
1.3336739540100098,
2.0046350955963135,
-0.6742010116577148,
0.8960009813308716,
1.0688450336456299,
0.31116101145744324,
1.2577569484710693,
1.2695660591125488,
1.6761879920959473,
1.398131012916565,
-0.47020500898361206,
-0.1763020008802414,
0.8035339713096619,
-1.6321040391921997,
0.2... | [
-2512135.75
] | [
-0.5442456007003784,
-4.468917369842529,
-4.883559703826904,
-7.7853217124938965,
4.450448036193848,
-1.739689588546753,
-5.125163555145264,
-6.985010147094727,
0.5463338494300842,
-7.613370895385742,
7.474609375,
6.698008060455322,
-3.487571954727173,
-23.209535598754883,
2.579622030258... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-2.5640978813171387,
-2.3427670001983643,
-1.8723139762878418,
-3.796854019165039,
-1.7200520038604736,
-1.2334020137786865,
-4.376421928405762,
-2.4812591075897217,
-0.7014480233192444,
-4.423183917999268,
-1.226148009300232,
-1.978963017463684,
-3.4318060874938965,
-0.6884739995002747,
... | [
-859810.125
] | [
-4.846992492675781,
5.725230693817139,
6.287040710449219,
-1.4545304775238037,
-11.168105125427246,
-4.810296058654785,
0.504715085029602,
3.5937161445617676,
-2.844081401824951,
1.1032060384750366,
-1.3025758266448975,
2.8815083503723145,
-1.0752787590026855,
6.6123785972595215,
-3.6914... |
[H:22][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:23])[H:24])[C:13]([H:25])([H:26])[C:12]2=[N:11][c:10]3[c:9]([c:8]([c:7]([c:6]([c:5]3[N:4]2[S:2](=[O:1])(=[O:3])[c:31]4[c:36]([c:35]([c:34]([c:33]([c:32]4[H:41])[H:40])[Br:39])[H:38])[H:37])[H:30])[H:29])[H:28])[H:27])[H:20])[H:21] | [
1.0225000381469727,
0.8711450099945068,
2.573729991912842,
0.8743559718132019,
-0.020253000780940056,
1.4689979553222656,
1.300892949104309,
-1.3728079795837402,
1.6097990274429321,
1.6600910425186157,
0.6917250156402588,
0.14929400384426117,
2.2460029125213623,
1.9530750513076782,
0.104... | [
-2512135.25
] | [
0.7786990404129028,
6.303561210632324,
-6.227931976318359,
-10.078062057495117,
-2.3363142013549805,
2.8519718647003174,
-4.519067764282227,
4.149428367614746,
-5.387682914733887,
-1.3387112617492676,
-4.6877946853637695,
9.417950630187988,
8.780766487121582,
18.65274429321289,
-5.119367... |
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N+:20](=[O:22])[O-:21])[H:23])[S:5](=[O:6])(=[O:7])[N:4]([H:24])/[N:3]=[C:2](\[C:1]([H:38])([H:39])[H:40])/[C:25]([H:26])([H:27])[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])[H:14] | [
3.9102001190185547,
0.8123409748077393,
1.620229959487915,
3.1359329223632812,
0.24404999613761902,
0.4622890055179596,
2.0049149990081787,
0.6599720120429993,
0.06647799909114838,
1.3307009935379028,
1.6681350469589233,
0.6771900057792664,
0.19065499305725098,
2.3801870346069336,
-0.347... | [
-859720.1875
] | [
-7.546850681304932,
1.0868464708328247,
-1.6482224464416504,
2.1534652709960938,
3.805088520050049,
2.3178200721740723,
1.205920696258545,
-8.241434097290039,
-15.95150375366211,
-4.335855007171631,
7.013059616088867,
4.660406112670898,
7.255777835845947,
-5.87958288192749,
5.18245792388... |
[H+:27].[H:26][C-:22]1[C:23]([N:18]([C:19]([C:20]([O:21]1)([H:28])[H:29])([H:30])[H:31])[C:17]([H:32])([H:33])[C:15](=[O:16])[N:14]([H:34])[C:12]2=[S+:11][C:10](=[C:9]([N-:13]2)[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40])[H:35])([H:24])[H:25] | [
-4.136290073394775,
-2.3314950466156006,
2.122493028640747,
-4.080210208892822,
-2.957519054412842,
0.6440929770469666,
-5.094336032867432,
-2.8226070404052734,
0.223798006772995,
-3.815617084503174,
-4.00993013381958,
0.6317399740219116,
-3.338107109069824,
-2.4359230995178223,
-0.40786... | [
-859532.375
] | [
2.862248182296753,
77.46510314941406,
-38.03200149536133,
-62.340946197509766,
-25.377187728881836,
37.898441314697266,
-1.2091425657272339,
-18.882905960083008,
22.73955535888672,
-0.9030798077583313,
-2.709010601043701,
11.312825202941895,
17.177656173706055,
74.38441467285156,
4.08978... |
[H:22][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:23])[H:24])[C:13]([H:25])([H:26])[C:12]2=[N:11][c:10]3[c:9]([c:8]([c:7]([c:6]([c:5]3[N:4]2[S:2](=[O:1])(=[O:3])[c:31]4[c:36]([c:35]([c:34]([c:33]([c:32]4[H:41])[H:40])[Br:39])[H:38])[H:37])[H:30])[H:29])[H:28])[H:27])[H:20])[H:21] | [
-1.2459620237350464,
-1.3839349746704102,
1.6535229682922363,
-0.9165189862251282,
-0.011423000134527683,
1.454455018043518,
-1.1170220375061035,
0.9078940153121948,
2.52810001373291,
-1.7681610584259033,
0.5971270203590393,
0.12206699699163437,
-2.568528890609741,
1.7356610298156738,
0.... | [
-2512134.75
] | [
4.189089298248291,
4.475423812866211,
-4.6972455978393555,
9.131563186645508,
-2.4367852210998535,
3.926845073699951,
-1.5397387742996216,
6.177023410797119,
-6.091344356536865,
3.502922534942627,
-3.6030235290527344,
8.931806564331055,
-11.878727912902832,
16.749879837036133,
-4.8355731... |
[H:22][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:23])[H:24])[C:13]([H:25])([H:26])[C:12]2=[N:11][c:10]3[c:9]([c:8]([c:7]([c:6]([c:5]3[N:4]2[S:2](=[O:1])(=[O:3])[c:31]4[c:36]([c:35]([c:34]([c:33]([c:32]4[H:41])[H:40])[Br:39])[H:38])[H:37])[H:30])[H:29])[H:28])[H:27])[H:20])[H:21] | [
-1.0904560089111328,
-0.8962140083312988,
2.546811103820801,
-0.9044349789619446,
0.013264999724924564,
1.46241295337677,
-1.265321969985962,
1.3806849718093872,
1.6403579711914062,
-1.7326580286026,
-0.6303830146789551,
0.13235199451446533,
-2.462415933609009,
-1.8150010108947754,
0.094... | [
-2512135
] | [
-1.2035751342773438,
-6.238443374633789,
-6.1917219161987305,
9.379616737365723,
2.465968132019043,
3.5455658435821533,
4.324269771575928,
-4.4603495597839355,
-4.9334564208984375,
2.689051866531372,
4.023391246795654,
9.138387680053711,
-10.872626304626465,
-17.44687843322754,
-4.967864... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-4.912228107452393,
-2.7417399883270264,
-1.5686850547790527,
-5.185059070587158,
-2.5093789100646973,
-0.20262999832630157,
-5.428050994873047,
-3.3443210124969482,
0.27926498651504517,
-6.125380992889404,
-1.8358960151672363,
-0.16200600564479828,
-4.212263107299805,
-2.1392710208892822,... | [
-859518.0625
] | [
-45.35304641723633,
86.65599060058594,
-75.68101501464844,
-251.9447021484375,
-21.80655860900879,
-104.34953308105469,
-47.34132766723633,
-96.499755859375,
35.562564849853516,
28.282024383544922,
-14.489721298217773,
6.996429443359375,
269.78173828125,
178.35740661621094,
191.716262817... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-4.9444050788879395,
-2.751573085784912,
-0.990218997001648,
-4.259419918060303,
-1.4255290031433105,
-1.28541100025177,
-4.967315196990967,
-0.6946240067481995,
-1.681344985961914,
-3.4370930194854736,
-1.5722370147705078,
-1.9930750131607056,
-3.741091012954712,
-0.8290590047836304,
-0... | [
-859811.3125
] | [
5.395548343658447,
7.5780863761901855,
2.1089720726013184,
-1.2050669193267822,
-7.675502777099609,
-9.10998249053955,
2.9089457988739014,
-1.443290114402771,
0.8430570960044861,
-3.464857578277588,
2.2565131187438965,
1.7216342687606812,
-6.749497890472412,
4.96137809753418,
3.024623870... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:36])[C:13](=[O:14])[N:15]2[C:16]([C:19]([N:20]([C:28]([C:30]2([H:31])[H:32])([H:29])[H:33])[S:21](=[O:22])(=[O:23])[C:24]([H:25])([H:26])[H:27])([H:34])[H:35])([H:17])[H:18])[H:37])[H:38])[O:3][C:1]([H:2])([H:39])[H:40])[H:10] | [
-7.666947841644287,
-1.186297059059143,
-0.4393340051174164,
-8.665909767150879,
-0.9104480147361755,
-0.7736499905586243,
-6.86342191696167,
-0.05589799955487251,
-0.666670024394989,
-5.540575981140137,
-0.12140499800443649,
-0.3361929953098297,
-4.909051895141602,
-1.2290270328521729,
... | [
-859804.8125
] | [
-2.3986194133758545,
-3.584782123565674,
0.7289870381355286,
1.173749327659607,
-1.6771374940872192,
0.9045680165290833,
4.573276519775391,
5.227565288543701,
-0.7303187251091003,
2.7578842639923096,
2.2153995037078857,
-0.2792205512523651,
-7.367491722106934,
0.2747488021850586,
-1.7899... |
[H:18][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[O:13][C:14]([H:15])([H:16])[H:17])[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:40])[N:19]([H:39])[C:20](=[S:38])[N:21]([H:37])[N:22]([H:36])[C:23](=[O:24])[C:25]([C:26]([H:27])([H:28])[H:29])([C:30]([H:31])([H:32])[H:33])[O:34][H:35] | [
-4.541176795959473,
-0.9190639853477478,
-1.8208149671554565,
-5.5356268882751465,
-0.5965110063552856,
-2.124229907989502,
-3.871190071105957,
-0.8810120224952698,
-2.6860198974609375,
-4.594229221343994,
-1.9458860158920288,
-1.4453380107879639,
-4.140838146209717,
-0.019999999552965164,... | [
-859797.875
] | [
-1.4086332321166992,
-3.6943295001983643,
-4.1656341552734375,
1.615947961807251,
-1.3971498012542725,
-0.2895834147930145,
-0.34082868695259094,
-0.21192282438278198,
0.9958845376968384,
0.3582116365432739,
0.9330573678016663,
-0.33074209094047546,
3.719130754470825,
3.9058382511138916,
... |
[H+:53].[H:12][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:14])/[C:3](=[C:2](\[C:1]([H:56])([H:57])[H:58])/[C:16]([H:54])([H:55])[N:17]2[C:18]([C:20]([C+:23]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])[H:24])([H:21])[H:22])([H:19])[H:52])/[H:15])[H:10])[H:11].[H:41][C:37]1([C:38]([N:27]([C:28]([C:30]([C:32]1([H:43])[... | [
-2.0841119289398193,
-0.3879050016403198,
-1.8780159950256348,
-2.4130239486694336,
-1.1682970523834229,
-0.7569469809532166,
-3.301999092102051,
-0.6532379984855652,
0.11961100250482559,
-4.084578037261963,
0.5172460079193115,
0.15647900104522705,
-3.4443159103393555,
1.5696159601211548,
... | [
-653715.8125
] | [
13.68852710723877,
27.548965454101562,
-117.77537536621094,
-82.31341552734375,
-3.083592414855957,
80.81651306152344,
-46.650306701660156,
-119.9110336303711,
40.456382751464844,
-99.14201354980469,
-53.069786071777344,
4.703492641448975,
-10.908102989196777,
234.51141357421875,
34.4650... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-5.434479236602783,
-1.425050973892212,
0.14436699450016022,
-5.423268795013428,
-0.27154800295829773,
-0.8476139903068542,
-5.929098129272461,
0.6012499928474426,
-0.4222489893436432,
-5.895022869110107,
-0.5552650094032288,
-1.7902100086212158,
-4.085297107696533,
0.09559500217437744,
... | [
-859816
] | [
4.229428768157959,
6.800026893615723,
-5.099579334259033,
-10.502467155456543,
-1.62277352809906,
7.557650089263916,
1.0554115772247314,
-2.900195598602295,
-3.418973445892334,
1.5518709421157837,
1.9254673719406128,
2.3277571201324463,
1.587476372718811,
-5.257388591766357,
-7.967806816... |
[H:18][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[O:13][C:14]([H:15])([H:16])[H:17])[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:40])[N:19]([H:39])[C:20](=[S:38])[N:21]([H:37])[N:22]([H:36])[C:23](=[O:24])[C:25]([C:26]([H:27])([H:28])[H:29])([C:30]([H:31])([H:32])[H:33])[O:34][H:35] | [
-1.289054036140442,
-3.1128759384155273,
1.4655849933624268,
-1.4149839878082275,
-4.183177947998047,
1.6185510158538818,
-0.4443889856338501,
-2.9414548873901367,
0.7912539839744568,
-1.093093991279602,
-2.632848024368286,
2.4293320178985596,
-2.503106117248535,
-2.6663269996643066,
0.9... | [
-859800.8125
] | [
5.562795639038086,
-2.097245454788208,
2.497575044631958,
1.1211048364639282,
1.7596920728683472,
0.29413577914237976,
-0.6757590770721436,
0.5989985466003418,
0.4070022404193878,
-0.10149679332971573,
-0.09240984916687012,
-1.0423117876052856,
-7.066597938537598,
5.289388179779053,
-3.1... |
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N+:20](=[O:22])[O-:21])[H:23])[S:5](=[O:6])(=[O:7])[N:4]([H:24])/[N:3]=[C:2](\[C:1]([H:38])([H:39])[H:40])/[C:25]([H:26])([H:27])[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])[H:14] | [
-4.072380065917969,
-0.28300899267196655,
0.6456909775733948,
-2.656820058822632,
0.1824669986963272,
-0.0033549999352544546,
-1.5895010232925415,
-0.407709002494812,
-0.0808039978146553,
-1.5920660495758057,
-1.7981669902801514,
0.40529099106788635,
-0.40417298674583435,
-2.79446792602539... | [
-859415
] | [
11.444314956665039,
50.070369720458984,
52.94593811035156,
-111.71033477783203,
92.6177749633789,
-6.4673871994018555,
18.9287166595459,
-99.75224304199219,
4.8848748207092285,
-21.493667602539062,
-6.112781524658203,
8.196186065673828,
63.86887741088867,
0.329027384519577,
637.092834472... |
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N+:20](=[O:22])[O-:21])[H:23])[S:5](=[O:6])(=[O:7])[N:4]([H:24])/[N:3]=[C:2](\[C:1]([H:38])([H:39])[H:40])/[C:25]([H:26])([H:27])[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])[H:14] | [
4.118374824523926,
1.1353950500488281,
1.272812008857727,
3.366581916809082,
0.32517001032829285,
0.2388879954814911,
2.151453971862793,
0.663070023059845,
-0.036906998604536057,
1.351747989654541,
1.538133978843689,
0.5724809765815735,
0.13460899889469147,
2.045192003250122,
-0.56596601... | [
-859352
] | [
-109.09957122802734,
69.38749694824219,
34.90865707397461,
-78.43316650390625,
85.90502166748047,
-3.673166036605835,
10.796944618225098,
-27.27297592163086,
-21.143390655517578,
8.959593772888184,
46.305091857910156,
32.51858139038086,
-229.03611755371094,
7.873457908630371,
620.7844848... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-5.799930095672607,
-1.015599012374878,
1.631309986114502,
-6.0253729820251465,
-0.06274200230836868,
0.41141000390052795,
-6.14776086807251,
1.052535057067871,
0.7775729894638062,
-7.022255897521973,
-0.39677199721336365,
-0.14766499400138855,
-5.118136882781982,
-0.21916000545024872,
-... | [
-859532.4375
] | [
-67.47462463378906,
74.44522857666016,
-31.443828582763672,
-128.62608337402344,
-31.2332820892334,
-14.611486434936523,
7.755945682525635,
-57.767398834228516,
-24.275482177734375,
38.555667877197266,
19.684188842773438,
35.19032287597656,
24.972503662109375,
62.652103424072266,
97.7677... |
[H:37][c:6]1[c:7]([c:8]([c:9]([c:4]([c:5]1[H:38])[O:3][C:1]([H:2])([H:39])[H:40])[H:10])[N:11]([H:35])[C:12](=[O:13])[N:14]2[C:15]([C:18]([N:19]([C:27]([C:29]2([H:30])[H:31])([H:28])[H:32])[S:20](=[O:21])(=[O:22])[C:23]([H:24])([H:25])[H:26])([H:33])[H:34])([H:16])[H:17])[H:36] | [
6.314198970794678,
1.4337949752807617,
0.6067590117454529,
6.785120010375977,
1.993312954902649,
1.413802981376648,
5.030696868896484,
1.0998250246047974,
1.0729780197143555,
4.204819202423096,
0.39221999049186707,
0.24549299478530884,
4.533374786376953,
-0.037595998495817184,
-1.0344070... | [
-859805.75
] | [
4.877676963806152,
1.0823688507080078,
-2.0080788135528564,
0.2084578573703766,
-0.8139286041259766,
-1.9725896120071411,
-8.977802276611328,
-3.6179280281066895,
-0.026029957458376884,
-3.3204898834228516,
-1.168015956878662,
0.5666991472244263,
7.635072231292725,
3.9362380504608154,
1.... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:36])[C:13](=[O:14])[N:15]2[C:16]([C:19]([N:20]([C:28]([C:30]2([H:31])[H:32])([H:29])[H:33])[S:21](=[O:22])(=[O:23])[C:24]([H:25])([H:26])[H:27])([H:34])[H:35])([H:17])[H:18])[H:37])[H:38])[O:3][C:1]([H:2])([H:39])[H:40])[H:10] | [
5.561058044433594,
2.62614107131958,
0.9444550275802612,
5.7589640617370605,
2.1666030883789062,
1.8498539924621582,
5.609920024871826,
1.737149953842163,
-0.17510700225830078,
4.471635818481445,
0.7271649837493896,
-0.1580590009689331,
4.437621116638184,
-0.3706420063972473,
-1.30425703... | [
-859446.9375
] | [
-66.39845275878906,
39.00182342529297,
-68.58511352539062,
-2.8901851177215576,
-22.22565269470215,
44.09615707397461,
-73.6280517578125,
-69.61257934570312,
11.976188659667969,
-17.364086151123047,
-0.41289931535720825,
-19.16014862060547,
-333.201904296875,
22.754972457885742,
284.2002... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
5.3625807762146,
1.6440589427947998,
0.02841999940574169,
5.605857849121094,
0.32829898595809937,
0.7077640295028687,
6.1244330406188965,
0.5813860297203064,
1.6355459690093994,
6.046095848083496,
-0.43358299136161804,
0.08232899755239487,
4.19764518737793,
-0.37369099259376526,
0.909439... | [
-859474.9375
] | [
-140.6987762451172,
-5.078986644744873,
8.309571266174316,
-52.727561950683594,
-21.227262496948242,
-33.59027862548828,
-15.903145790100098,
-26.983182907104492,
7.746646404266357,
18.833904266357422,
4.383388519287109,
-0.7546683549880981,
135.322998046875,
173.3024139404297,
252.61054... |
[H:18][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[O:13][C:14]([H:15])([H:16])[H:17])[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:40])[N:19]([H:39])[C:20](=[S:38])[N:21]([H:37])[N:22]([H:36])[C:23](=[O:24])[C:25]([C:26]([H:27])([H:28])[H:29])([C:30]([H:31])([H:32])[H:33])[O:34][H:35] | [
-3.610183000564575,
-1.3603039979934692,
2.684609889984131,
-3.923245906829834,
-0.31415700912475586,
2.6109509468078613,
-4.269247055053711,
-1.9816310405731201,
2.0714669227600098,
-3.6712069511413574,
-1.6836680173873901,
3.722369909286499,
-2.2603418827056885,
-1.5212479829788208,
2.... | [
-859798.625
] | [
-5.487462520599365,
0.896369218826294,
1.6651157140731812,
0.08105798065662384,
-0.9427253603935242,
-0.22697681188583374,
0.4841114282608032,
0.6436079144477844,
0.20264732837677002,
-1.1027803421020508,
0.8574885129928589,
-1.7425782680511475,
7.372206687927246,
-0.35689181089401245,
-... |
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N+:20](=[O:21])[O-:22])[H:23])[S:5](=[O:6])(=[O:7])[N:4]([H:24])/[N:3]=[C:2](\[C:1]([H:38])([H:39])[H:40])/[C:25]([H:26])([H:27])[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])[H:14] | [
1.428056001663208,
0.5266889929771423,
-1.831400990486145,
2.3708438873291016,
0.11287300288677216,
-0.7352849841117859,
2.31270694732666,
0.4049229919910431,
0.4931339919567108,
1.3627170324325562,
1.1273289918899536,
1.117779016494751,
0.168272003531456,
2.2064859867095947,
0.634078025... | [
-859713.75
] | [
-0.6910324692726135,
1.1839486360549927,
2.8312652111053467,
-4.006850242614746,
1.2197426557540894,
-11.036056518554688,
17.532344818115234,
-9.36452865600586,
-1.492788553237915,
-27.232046127319336,
19.810794830322266,
3.5411996841430664,
-2.0322909355163574,
-2.634491205215454,
1.758... |
[H:37][c:6]1[c:7]([c:8]([c:9]([c:4]([c:5]1[H:38])[O:3][C:1]([H:2])([H:39])[H:40])[H:10])[N:11]([H:35])[C:12](=[O:13])[N:14]2[C:15]([C:18]([N:19]([C:27]([C:29]2([H:30])[H:31])([H:28])[H:32])[S:20](=[O:21])(=[O:22])[C:23]([H:24])([H:25])[H:26])([H:33])[H:34])([H:16])[H:17])[H:36] | [
-6.732983112335205,
-1.6812189817428589,
0.7797769904136658,
-6.953664779663086,
-2.7438619136810303,
0.8683080077171326,
-5.363405227661133,
-1.602012038230896,
0.47126099467277527,
-4.8044891357421875,
-0.3749789893627167,
0.29249098896980286,
-5.486361980438232,
0.8317450284957886,
0.... | [
-859808.875
] | [
-5.681780815124512,
0.09914412349462509,
1.3486342430114746,
-0.7051674723625183,
2.067761182785034,
0.10300041735172272,
8.271454811096191,
2.3987700939178467,
-2.1023409366607666,
2.8882105350494385,
5.249204158782959,
-0.42119652032852173,
-7.030116081237793,
-6.162754535675049,
1.703... |
[H:18][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[O:13][C:14]([H:15])([H:16])[H:17])[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:40])[N:19]([H:39])[C:20](=[S:38])[N:21]([H:37])[N:22]([H:36])[C:23](=[O:24])[C:25]([C:26]([H:27])([H:28])[H:29])([C:30]([H:31])([H:32])[H:33])[O:34][H:35] | [
-4.425437927246094,
-1.9839990139007568,
-0.8047320246696472,
-4.904641151428223,
-2.5783579349517822,
-1.603111982345581,
-4.600811004638672,
-2.1731479167938232,
0.10256499797105789,
-4.623847007751465,
-0.9523850083351135,
-1.072195053100586,
-3.10361909866333,
-2.474478006362915,
-1.... | [
-859527.125
] | [
31.790048599243164,
-10.436760902404785,
-246.1768798828125,
-35.16442108154297,
6.480912685394287,
28.007387161254883,
-30.2161922454834,
-44.804054260253906,
161.9010467529297,
9.977605819702148,
8.200502395629883,
2.5587172508239746,
13.48666000366211,
86.65422821044922,
116.964691162... |
[H:18][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[O:13][C:14]([H:15])([H:16])[H:17])[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:40])[N:19]([H:39])[C:20](=[S:38])[N:21]([H:37])[N:22]([H:36])[C:23](=[O:24])[C:25]([C:26]([H:27])([H:28])[H:29])([C:30]([H:31])([H:32])[H:33])[O:34][H:35] | [
0.14220699667930603,
1.4117850065231323,
-3.2749149799346924,
-0.7424219846725464,
1.5911020040512085,
-2.6580309867858887,
0.25988200306892395,
2.2268900871276855,
-3.9866669178009033,
0.024629000574350357,
0.47078999876976013,
-3.820267915725708,
1.3280919790267944,
1.4113709926605225,
... | [
-859798.625
] | [
-7.501456260681152,
0.6209575533866882,
-3.6435585021972656,
2.4173293113708496,
-0.9241886138916016,
-1.3653223514556885,
-0.4880625903606415,
-1.651705265045166,
0.16249898076057434,
0.5009892582893372,
0.26159805059432983,
0.2966959774494171,
6.828080654144287,
-0.267543762922287,
5.9... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-4.197700023651123,
-2.10276198387146,
-1.9533720016479492,
-5.2634100914001465,
-1.1292120218276978,
-1.4718960523605347,
-5.930367946624756,
-1.6198209524154663,
-0.7554879784584045,
-5.84093713760376,
-0.7293540239334106,
-2.307523012161255,
-4.674394130706787,
0.014038000255823135,
-... | [
-859811.25
] | [
-3.118992805480957,
7.621251583099365,
4.674581050872803,
-2.9787611961364746,
-12.282708168029785,
-1.5060508251190186,
0.9121370911598206,
2.766231060028076,
-3.5806448459625244,
1.016428828239441,
-0.5574426054954529,
3.140880584716797,
0.7060556411743164,
6.259552001953125,
-7.291255... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:36])[C:13](=[O:14])[N:15]2[C:16]([C:19]([N:20]([C:28]([C:30]2([H:31])[H:32])([H:29])[H:33])[S:21](=[O:22])(=[O:23])[C:24]([H:25])([H:26])[H:27])([H:34])[H:35])([H:17])[H:18])[H:37])[H:38])[O:3][C:1]([H:2])([H:39])[H:40])[H:10] | [
6.583280086517334,
1.1636810302734375,
-0.5625050067901611,
6.143039226531982,
2.005362033843994,
-1.1073999404907227,
5.751327037811279,
0.7347469925880432,
0.48673000931739807,
4.502683162689209,
0.28048500418663025,
0.1826999932527542,
3.714566946029663,
-0.11717899888753891,
1.263416... | [
-859805.625
] | [
2.6130218505859375,
1.3510438203811646,
-3.421427011489868,
0.22912077605724335,
-0.8850339651107788,
0.1799934059381485,
-4.360459804534912,
-2.217895746231079,
4.7699151039123535,
-3.217597246170044,
-1.3130311965942383,
1.911341905593872,
6.180079460144043,
2.9517931938171387,
-6.1501... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-5.235119819641113,
-0.7010509967803955,
0.001699000014923513,
-3.795008897781372,
-0.8200399875640869,
-0.4730890095233917,
-3.7488720417022705,
-1.1204040050506592,
-1.5215380191802979,
-3.2463090419769287,
-1.5402189493179321,
0.1416119933128357,
-3.1173880100250244,
0.442889004945755,
... | [
-859817
] | [
8.328803062438965,
3.4234440326690674,
-1.534516453742981,
-6.053865432739258,
-9.825055122375488,
4.823679447174072,
1.0580333471298218,
0.2938583195209503,
2.7823333740234375,
-0.2598394751548767,
2.1025471687316895,
-3.9409267902374268,
-0.8876617550849915,
3.5951521396636963,
-7.4719... |
[H:18][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[O:13][C:14]([H:15])([H:16])[H:17])[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:40])[N:19]([H:39])[C:20](=[S:38])[N:21]([H:37])[N:22]([H:36])[C:23](=[O:24])[C:25]([C:26]([H:27])([H:28])[H:29])([C:30]([H:31])([H:32])[H:33])[O:34][H:35] | [
-2.287260055541992,
-3.4714701175689697,
1.1146240234375,
-2.6093978881835938,
-4.4830732345581055,
1.0539900064468384,
-1.2570910453796387,
-3.39552903175354,
0.41312798857688904,
-2.0580849647521973,
-3.178950071334839,
2.0238289833068848,
-3.296457052230835,
-2.8371620178222656,
0.280... | [
-859472.75
] | [
36.222328186035156,
-39.03179931640625,
-193.5646514892578,
1.3846476078033447,
-21.00301170349121,
8.956769943237305,
-54.40072250366211,
-7.152752876281738,
48.376094818115234,
7.3760833740234375,
48.270748138427734,
102.3631362915039,
1.325400471687317,
79.08853912353516,
43.861755371... |
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N+:20](=[O:22])[O-:21])[H:23])[S:5](=[O:6])(=[O:7])[N:4]([H:24])/[N:3]=[C:2](\[C:1]([H:38])([H:39])[H:40])/[C:25]([H:26])([H:27])[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])[H:14] | [
-4.24021577835083,
-0.42743799090385437,
1.2823070287704468,
-2.7328410148620605,
-0.8385300040245056,
0.8251829743385315,
-1.79237699508667,
0.06722799688577652,
0.5170599818229675,
-2.050283908843994,
1.2999969720840454,
0.5230249762535095,
-1.1431889533996582,
1.8216969966888428,
-0.8... | [
-859310.6875
] | [
2.8239011764526367,
74.28189849853516,
10.652226448059082,
-72.4058837890625,
198.42935180664062,
8.269501686096191,
-79.73171997070312,
-188.6533203125,
29.212766647338867,
-50.93452453613281,
129.64857482910156,
20.605976104736328,
210.24679565429688,
665.5010986328125,
866.46160888671... |
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N+:20](=[O:22])[O-:21])[H:23])[S:5](=[O:6])(=[O:7])[N:4]([H:24])[N:3]=[C:2]([C:1]([H:38])([H:39])[H:40])[C:25]([H:26])([H:27])[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])[H:14] | [
3.8162169456481934,
0.25513601303100586,
-2.0859780311584473,
2.909914970397949,
-0.4118080139160156,
-1.2699520587921143,
1.9562519788742065,
0.28306201100349426,
-0.7194330096244812,
1.5954389572143555,
1.4896529912948608,
-0.8673920035362244,
0.8896650075912476,
1.9063760042190552,
0.... | [
-859433.0625
] | [
-33.6311149597168,
153.11166381835938,
-46.36305236816406,
-90.70604705810547,
215.6851043701172,
11.08986759185791,
18.260272979736328,
-182.44403076171875,
12.46751594543457,
-31.163002014160156,
3.977557897567749,
-31.21725082397461,
-47.41048049926758,
155.25868225097656,
261.3641967... |
[H:16][c:15]1[c:14]([c:13]([c:12]([c:11]([c:10]1[C:9]([H:37])([H:38])[C:7]([H:8])([H:39])[C:5](=[O:6])[N:4]([H:40])[N:1]([H:2])[H:3])[H:36])[H:35])[S:18](=[O:19])(=[O:20])[N:21]2[C:29]([C:27]([O:26][C:24]([C:22]2([H:23])[H:34])([H:25])[H:33])([H:28])[H:32])([H:30])[H:31])[H:17] | [
7.706607818603516,
0.09031099826097488,
0.020368000492453575,
7.971098899841309,
1.063209056854248,
-0.29675498604774475,
8.182228088378906,
0.03626200184226036,
0.8510029911994934,
6.313159942626953,
-0.1343580037355423,
-0.08219999819993973,
5.437044143676758,
0.7645469903945923,
-0.05... | [
-859414
] | [
-9.55883502960205,
28.032808303833008,
-101.46115112304688,
-29.982179641723633,
-33.34215545654297,
0.5377686619758606,
-1.5008095502853394,
-19.337806701660156,
73.80546569824219,
114.30878448486328,
61.99735641479492,
30.708181381225586,
-70.9337387084961,
236.68861389160156,
150.0582... |
[H+:26].[H+:36].[H:13][c:10]1[c:11]([c:6]([c:7]([c:8]([c:9]1[N:14]([H:31])[C:15](=[O:16])[N:17]2[C-:25]([C:23]([O:22][C:21]([C:18]2([H:19])[H:20])([H:29])[H:30])([H:24])[H:28])[H:27])[H:32])[H:33])[S:3](=[O:4])(=[O:5])[N:2]([C-:34]([H:35])[H:37])[C:1]([H:38])([H:39])[H:40])[H:12] | [
-4.34329891204834,
-1.4822030067443848,
1.0492839813232422,
-3.9880239963531494,
-0.07639200240373611,
1.0957750082015991,
-3.433764934539795,
0.6818910241127014,
-0.38790398836135864,
-3.4483489990234375,
1.9784339666366577,
-0.2110770046710968,
-4.328343868255615,
-0.08502700179815292,
... | [
-859489.0625
] | [
-147.20909118652344,
120.48880004882812,
63.36252975463867,
-68.46019744873047,
51.71070861816406,
23.08283042907715,
-187.71441650390625,
-392.6092224121094,
-103.91120147705078,
14.939095497131348,
275.88897705078125,
29.196062088012695,
82.5153579711914,
88.41718292236328,
112.0419769... |
[H:37][c:6]1[c:7]([c:8]([c:9]([c:4]([c:5]1[H:38])[O:3][C:1]([H:2])([H:39])[H:40])[H:10])[N:11]([H:35])[C:12](=[O:13])[N:14]2[C:15]([C:18]([N:19]([C:27]([C:29]2([H:30])[H:31])([H:28])[H:32])[S:20](=[O:21])(=[O:22])[C:23]([H:24])([H:25])[H:26])([H:33])[H:34])([H:16])[H:17])[H:36] | [
-7.071998119354248,
-1.2156740427017212,
0.33199799060821533,
-7.356029033660889,
-2.2429819107055664,
0.22257399559020996,
-5.571685791015625,
-1.2440249919891357,
0.06227299943566322,
-4.9210429191589355,
-0.2351129949092865,
0.048996999859809875,
-5.453306198120117,
0.9096999764442444,
... | [
-859442.25
] | [
-4.680647850036621,
74.17672729492188,
-28.830772399902344,
-2.565291404724121,
-8.211338996887207,
10.233636856079102,
-195.96157836914062,
-220.9754180908203,
38.657596588134766,
30.37646484375,
41.29560852050781,
-12.054583549499512,
-148.5935516357422,
271.6994934082031,
91.792984008... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:36])[C:13](=[O:14])[N:15]2[C:16]([C:19]([N:20]([C:28]([C:30]2([H:31])[H:32])([H:29])[H:33])[S:21](=[O:22])(=[O:23])[C:24]([H:25])([H:26])[H:27])([H:34])[H:35])([H:17])[H:18])[H:37])[H:38])[O:3][C:1]([H:2])([H:39])[H:40])[H:10] | [
-7.376944065093994,
-1.4287259578704834,
-0.1859939992427826,
-8.253399848937988,
-1.327049970626831,
-0.7376710176467896,
-6.477766990661621,
-0.3030239939689636,
-0.8252360224723816,
-5.284379959106445,
-0.3240880072116852,
-0.41283801198005676,
-4.5736799240112305,
0.5728960037231445,
... | [
-859415.9375
] | [
-19.06878662109375,
220.9853973388672,
-14.086020469665527,
-42.02593231201172,
19.548625946044922,
-14.407845497131348,
-175.4322967529297,
-77.40753173828125,
11.345000267028809,
-36.22258377075195,
9.954383850097656,
-52.253257751464844,
120.55413818359375,
76.32984161376953,
49.04994... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21]([H:22])([H:23])[H:24])[N+:25](=[O:26])[O-:27])[H:28])[S:10](=[O:11])(=[O:12])[N:9]2[C:29]([C:30]([N:6]([C:7]([C:8]2([H:35])[H:36])([H:37])[H:38])[C:5]([H:39])([H:40])[C:1]([H:2])([H:3])[H:4])([H:31])[H:32])([H:33])[H:34])[H:19] | [
-5.740091800689697,
-0.43388599157333374,
0.18260599672794342,
-6.380434036254883,
-1.3016910552978516,
0.3141250014305115,
-5.996737003326416,
0.042791999876499176,
-0.7609530091285706,
-5.937984943389893,
0.265175998210907,
0.992247998714447,
-4.272754192352295,
-0.86770099401474,
0.18... | [
-859719.4375
] | [
7.726194381713867,
-2.3452694416046143,
0.06534348428249359,
-3.0435566902160645,
-1.530821442604065,
0.29879724979400635,
-1.9569296836853027,
1.4005684852600098,
-1.903228521347046,
-1.8444948196411133,
1.8537418842315674,
1.6221368312835693,
-8.655044555664062,
-1.4627790451049805,
0.... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:36])[C:13](=[O:14])[N:15]2[C:16]([C:19]([N:20]([C:28]([C:30]2([H:31])[H:32])([H:29])[H:33])[S:21](=[O:22])(=[O:23])[C:24]([H:25])([H:26])[H:27])([H:34])[H:35])([H:17])[H:18])[H:37])[H:38])[O:3][C:1]([H:2])([H:39])[H:40])[H:10] | [
-7.589742183685303,
-0.9877719879150391,
0.37430399656295776,
-8.552010536193848,
-0.709460973739624,
0.8012120127677917,
-6.695096969604492,
0.026047000661492348,
0.7585999965667725,
-5.395318984985352,
-0.06616999953985214,
0.35519900918006897,
-4.868917942047119,
-1.0961910486221313,
... | [
-859807.4375
] | [
-2.6867456436157227,
-3.2142627239227295,
-1.2335004806518555,
1.0177581310272217,
-1.562300205230713,
-1.2349460124969482,
4.620112895965576,
4.747433185577393,
1.5368773937225342,
3.2564613819122314,
1.7025140523910522,
0.20934009552001953,
-7.443037033081055,
0.5692213773727417,
2.426... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-4.952688217163086,
-0.6599770188331604,
-0.44308900833129883,
-3.489259958267212,
-0.8489699959754944,
-0.8118129968643188,
-3.385711908340454,
-1.4500770568847656,
-1.7171599864959717,
-2.9465689659118652,
-1.324375033378601,
0.011908999644219875,
-2.85945200920105,
0.39900898933410645,
... | [
-859811
] | [
8.184178352355957,
3.2700188159942627,
-2.1136608123779297,
-6.53151273727417,
-8.314521789550781,
7.790106773376465,
0.9798083305358887,
1.472720980644226,
2.5603039264678955,
-0.011446730233728886,
0.910344123840332,
-4.260640621185303,
-1.1250299215316772,
0.4349093437194824,
-10.0196... |
[H:18][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[O:13][C:14]([H:15])([H:16])[H:17])[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:40])[N:19]([H:39])[C:20](=[S:38])[N:21]([H:37])[N:22]([H:36])[C:23](=[O:24])[C:25]([C:26]([H:27])([H:28])[H:29])([C:30]([H:31])([H:32])[H:33])[O:34][H:35] | [
-5.861802101135254,
-1.2246099710464478,
0.8625029921531677,
-6.902753829956055,
-1.0653799772262573,
1.138666033744812,
-5.819056987762451,
-1.8358139991760254,
-0.0446770004928112,
-5.3481950759887695,
-1.7443389892578125,
1.6776620149612427,
-5.325743198394775,
0.05897799879312515,
0.... | [
-859800.1875
] | [
-2.0321948528289795,
-5.527743816375732,
0.9630289673805237,
1.6419553756713867,
-1.4133622646331787,
-0.3634161949157715,
0.25054144859313965,
0.5795795321464539,
0.9196125268936157,
-0.25079047679901123,
0.4921453893184662,
-0.9900206327438354,
5.220326900482178,
6.298438549041748,
-1.... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
4.566184997558594,
3.938966989517212,
-0.36083200573921204,
3.3596510887145996,
3.1315550804138184,
-0.8159729838371277,
3.602919101715088,
2.5625510215759277,
-1.7190649509429932,
2.4988670349121094,
3.777076005935669,
-1.0006370544433594,
2.927164077758789,
2.221872091293335,
0.2005250... | [
-859814.125
] | [
-6.349306583404541,
-6.99868631362915,
0.7530995011329651,
7.6353983879089355,
5.072450160980225,
-8.856687545776367,
-2.753713607788086,
2.361706018447876,
2.6325440406799316,
1.9107584953308105,
-2.8004634380340576,
0.11752434819936752,
-6.742546558380127,
6.1248297691345215,
4.6263880... |
[H:36][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:35])[N:10]([H:34])[C:11](=[O:12])[N:13]2[C:14]([C:17]([N:18]([C:26]([C:28]2([H:29])[H:30])([H:27])[H:31])[S:19](=[O:20])(=[O:21])[C:22]([H:23])([H:24])[H:25])([H:32])[H:33])([H:15])[H:16])[O:3][C:1]([H:2])([H:39])[H:40])[H:38])[H:37] | [
5.254053115844727,
0.8117319941520691,
-1.9806749820709229,
5.246661186218262,
-0.032009001821279526,
-2.677957057952881,
4.0632219314575195,
0.8762620091438293,
-1.2355259656906128,
3.768263101577759,
-0.16187399625778198,
-0.38969799876213074,
4.5261359214782715,
-1.3110530376434326,
-... | [
-859809.875
] | [
5.545929431915283,
0.2941073477268219,
-3.7243175506591797,
-0.04161994531750679,
0.5826756954193115,
1.073892593383789,
-8.91091537475586,
-3.639526605606079,
8.91619873046875,
-3.2342686653137207,
0.9377235770225525,
0.26864656805992126,
1.335898518562317,
3.63679575920105,
-3.15353107... |
[H:22][C:21]1([C:24]([O:25][C:26]([C:28]([N:20]1[C:18](=[O:19])[C:15]([H:16])([H:17])[S:14][C:9]2=[N:8][C:7](=[C:6]([C:11](=[O:12])[N:10]2[H:13])[C:5]([H:40])([C:1]([H:2])([H:3])[H:4])[C:36]([H:37])([H:38])[H:39])[O:34][H:35])([H:29])[H:30])([H:27])[H:31])([H:32])[H:33])[H:23] | [
-3.1875410079956055,
2.637233018875122,
0.7149860262870789,
-2.4830689430236816,
3.034101963043213,
-0.01128000020980835,
-4.01727819442749,
3.333056926727295,
0.8114439845085144,
-2.6921489238739014,
2.555241107940674,
1.6801530122756958,
-3.7038440704345703,
1.2716950178146362,
0.25956... | [
-859826.3125
] | [
-2.8113040924072266,
-3.9341936111450195,
0.9062992930412292,
1.5672842264175415,
2.4637601375579834,
-0.5451574921607971,
-1.598429799079895,
3.178542375564575,
0.5512277483940125,
1.3874355554580688,
1.2053918838500977,
2.173104763031006,
1.441306233406067,
1.176971197128296,
-1.773655... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21]([H:22])([H:23])[H:24])[N+:25](=[O:26])[O-:27])[H:28])[S:10](=[O:11])(=[O:12])[N:9]2[C:29]([C:30]([N:6]([C:7]([C:8]2([H:35])[H:36])([H:37])[H:38])[C:5]([H:39])([H:40])[C:1]([H:2])([H:3])[H:4])([H:31])[H:32])([H:33])[H:34])[H:19] | [
-5.990909099578857,
-0.5084540247917175,
-1.8768869638442993,
-7.070288181304932,
-0.387908011674881,
-1.8334180116653442,
-5.762578010559082,
-1.522189974784851,
-2.1940650939941406,
-5.603133201599121,
0.1854410022497177,
-2.617511034011841,
-5.392099857330322,
-0.25522899627685547,
-0... | [
-859734.25
] | [
1.5819398164749146,
2.569077730178833,
5.94611120223999,
-2.5652272701263428,
0.9205196499824524,
-1.623572826385498,
-0.03300851583480835,
-2.548975706100464,
-1.2309024333953857,
-0.11411037296056747,
1.1726644039154053,
-2.825364589691162,
-1.8882100582122803,
-2.8853397369384766,
-4.... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21]([H:22])([H:23])[H:24])[N+:25](=[O:27])[O-:26])[H:28])[S:10](=[O:11])(=[O:12])[N:9]2[C:29]([C:30]([N:6]([C:7]([C:8]2([H:35])[H:36])([H:37])[H:38])[C:5]([H:39])([H:40])[C:1]([H:2])([H:3])[H:4])([H:31])[H:32])([H:33])[H:34])[H:19] | [
-3.694833993911743,
-2.2541730403900146,
1.0156769752502441,
-4.284492015838623,
-2.8514039516448975,
1.7067309617996216,
-3.1833479404449463,
-1.479341983795166,
1.5827150344848633,
-2.945343017578125,
-2.9007151126861572,
0.5643960237503052,
-4.613956928253174,
-1.6530280113220215,
-0.... | [
-859726.1875
] | [
-3.684896230697632,
4.650344371795654,
-4.1572089195251465,
-0.2756832242012024,
-2.548924684524536,
1.943943738937378,
1.2612024545669556,
0.64142245054245,
1.986767292022705,
2.562382459640503,
-1.758635401725769,
-0.10595429688692093,
-0.19573399424552917,
-3.123732566833496,
-0.18522... |
[H:36][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:35])[N:10]([H:34])[C:11](=[O:12])[N:13]2[C:14]([C:17]([N:18]([C:26]([C:28]2([H:29])[H:30])([H:27])[H:31])[S:19](=[O:20])(=[O:21])[C:22]([H:23])([H:24])[H:25])([H:32])[H:33])([H:15])[H:16])[O:3][C:1]([H:2])([H:39])[H:40])[H:38])[H:37] | [
3.870927095413208,
3.1533660888671875,
-0.41262900829315186,
4.8690080642700195,
3.088721990585327,
-1.1276849508285522,
3.28839111328125,
2.0192410945892334,
-0.5041120052337646,
3.8350789546966553,
0.7906039953231812,
0.003790999995544553,
5.099247932434082,
0.6438180208206177,
0.36416... | [
-859476.8125
] | [
42.13954162597656,
130.64186096191406,
-112.87298583984375,
-48.45466613769531,
24.59882164001465,
39.75969314575195,
-75.3401870727539,
-167.47232055664062,
17.096342086791992,
-80.33740997314453,
32.991851806640625,
-53.159053802490234,
69.59637451171875,
119.12667083740234,
84.1230850... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21]([H:22])([H:23])[H:24])[N+:25](=[O:26])[O-:27])[H:28])[S:10](=[O:11])(=[O:12])[N:9]2[C:29]([C:30]([N:6]([C:7]([C:8]2([H:35])[H:36])([H:37])[H:38])[C:5]([H:39])([H:40])[C:1]([H:2])([H:3])[H:4])([H:31])[H:32])([H:33])[H:34])[H:19] | [
4.314783096313477,
0.2787570059299469,
-1.4587329626083374,
3.837013006210327,
-0.5399090051651001,
-1.9903299808502197,
5.074705123901367,
0.7074750065803528,
-2.1078999042510986,
3.563447952270508,
1.0396980047225952,
-1.2625629901885986,
4.968784809112549,
-0.20440800487995148,
-0.160... | [
-859725.1875
] | [
2.1818833351135254,
-2.395637273788452,
6.8280158042907715,
-1.4004855155944824,
-1.625853180885315,
-2.2403550148010254,
1.046877145767212,
1.110921025276184,
-2.8889434337615967,
0.6753736734390259,
2.4156336784362793,
-1.0633518695831299,
1.6822638511657715,
0.9029244780540466,
-2.928... |
[H:16][c:15]1[c:14]([c:13]([c:12]([c:11]([c:10]1[C:9]([H:37])([H:38])[C:7]([H:8])([H:39])[C:5](=[O:6])[N:4]([H:40])[N:1]([H:2])[H:3])[H:36])[H:35])[S:18](=[O:19])(=[O:20])[N:21]2[C:29]([C:27]([O:26][C:24]([C:22]2([H:23])[H:34])([H:25])[H:33])([H:28])[H:32])([H:30])[H:31])[H:17] | [
-5.170046806335449,
-1.5835779905319214,
1.166430950164795,
-5.4392571449279785,
-2.1276350021362305,
0.34553900361061096,
-4.283638000488281,
-1.974966049194336,
1.490718960762024,
-4.964509010314941,
-0.2539080083370209,
0.7481430172920227,
-4.488382816314697,
0.04479999840259552,
-0.4... | [
-859787.75
] | [
2.3292014598846436,
-0.8302099108695984,
-1.230180263519287,
1.6376769542694092,
4.457010269165039,
3.6732003688812256,
-3.830812692642212,
4.010589122772217,
-4.705000877380371,
-3.720036745071411,
-8.097332954406738,
14.165087699890137,
-3.4091169834136963,
5.298802375793457,
-2.070422... |
[H:16][c:15]1[c:14]([c:13]([c:12]([c:11]([c:10]1[C:9]([H:37])([H:38])[C:7]([H:8])([H:39])[C:5](=[O:6])[N:4]([H:40])[N:1]([H:2])[H:3])[H:36])[H:35])[S:18](=[O:19])(=[O:20])[N:21]2[C:29]([C:27]([O:26][C:24]([C:22]2([H:23])[H:34])([H:25])[H:33])([H:28])[H:32])([H:30])[H:31])[H:17] | [
3.485383987426758,
2.18100905418396,
1.720201015472412,
3.7028648853302,
3.163367986679077,
1.5422159433364868,
2.4684550762176514,
2.092613935470581,
1.6843910217285156,
3.9950199127197266,
1.3876320123672485,
0.6716430187225342,
3.2191450595855713,
0.9887250065803528,
-0.36027500033378... | [
-859790.0625
] | [
-1.5595598220825195,
1.3514742851257324,
0.22097299993038177,
-2.878361225128174,
-7.0026750564575195,
-3.062002182006836,
5.569031715393066,
-0.27135616540908813,
-1.0251209735870361,
7.191166400909424,
8.224273681640625,
11.126401901245117,
6.212574481964111,
4.627744674682617,
-6.3767... |
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N+:20](=[O:22])[O-:21])[H:23])[S:5](=[O:6])(=[O:7])[N:4]([H:24])/[N:3]=[C:2](\[C:1]([H:38])([H:39])[H:40])/[C:25]([H:26])([H:27])[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])[H:14] | [
1.7470309734344482,
0.3558410108089447,
1.7271369695663452,
2.2210850715637207,
0.3432770073413849,
0.19087399542331696,
2.113924980163574,
-0.4773170053958893,
-0.6966840028762817,
1.540578007698059,
-1.8639520406723022,
-0.4938499927520752,
0.13898800313472748,
-2.573580026626587,
0.18... | [
-859241.5625
] | [
-63.48271942138672,
37.07064437866211,
-69.55880737304688,
-43.42673873901367,
105.03681945800781,
59.80277633666992,
-42.651126861572266,
-113.54491424560547,
-64.13932037353516,
12.021203994750977,
204.82110595703125,
382.9112854003906,
30.611522674560547,
379.5890808105469,
308.692504... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:36])[C:13](=[O:14])[N:15]2[C:16]([C:19]([N:20]([C:28]([C:30]2([H:31])[H:32])([H:29])[H:33])[S:21](=[O:22])(=[O:23])[C:24]([H:25])([H:26])[H:27])([H:34])[H:35])([H:17])[H:18])[H:37])[H:38])[O:3][C:1]([H:2])([H:39])[H:40])[H:10] | [
-7.808767795562744,
-0.6078259944915771,
-0.2824530005455017,
-7.578751087188721,
-1.2421549558639526,
-1.1448190212249756,
-7.006257057189941,
0.5465369820594788,
-0.26012200117111206,
-5.653593063354492,
0.3932659924030304,
-0.15444999933242798,
-4.987171173095703,
-0.8233129978179932,
... | [
-859804.9375
] | [
-2.4804019927978516,
-3.639359474182129,
-0.06839578598737717,
0.001487019588239491,
0.24118295311927795,
0.8983080387115479,
4.9552130699157715,
5.4946417808532715,
0.10059912502765656,
2.408102512359619,
0.535957932472229,
0.1896032989025116,
-9.384257316589355,
4.305213451385498,
-0.7... |
[H:36][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:35])[N:10]([H:34])[C:11](=[O:12])[N+:13](=[C:14]([H:15])[H:16])[C:28]([H:29])([H:30])[C:26]([H:27])([H:31])[N+:18](=[C:17]([H:32])[H:33])[S:19]([C:22]([H:23])([H:24])[H:25])([O-:20])[O-:21])[O:3][C:1]([H:2])([H:39])[H:40])[H:38])[H:37] | [
-0.7461140155792236,
-2.4274260997772217,
0.6153410077095032,
0.44522398710250854,
-2.4199841022491455,
0.4608229994773865,
-1.0724270343780518,
-1.0666199922561646,
0.07055500149726868,
-2.5125410556793213,
-0.9472290277481079,
-0.020018000155687332,
-3.5447299480438232,
-2.02086806297302... | [
-859506.75
] | [
33.33090591430664,
25.713172912597656,
-27.28776741027832,
-64.02509307861328,
-8.179346084594727,
24.510313034057617,
-90.78862762451172,
-40.88721466064453,
16.629789352416992,
-39.39412307739258,
-18.757366180419922,
-27.99500846862793,
46.13679122924805,
76.32405853271484,
59.6976432... |
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N+:20](=[O:22])[O-:21])[H:23])[S:5](=[O:6])(=[O:7])[N:4]([H:24])/[N:3]=[C:2](\[C:1]([H:38])([H:39])[H:40])/[C:25]([H:26])([H:27])[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])[H:14] | [
-3.366710901260376,
-1.8203649520874023,
0.29878300428390503,
-3.276305913925171,
-0.737762987613678,
-0.7273589968681335,
-2.2258989810943604,
-0.3338930010795593,
-1.31734299659729,
-1.004006028175354,
-0.8956890106201172,
-0.9999750256538391,
-0.4440949857234955,
-0.8508560061454773,
... | [
-859717.1875
] | [
2.37935471534729,
-0.5659200549125671,
-1.2634211778640747,
-4.9076080322265625,
-3.5424530506134033,
1.0826427936553955,
-5.2233805656433105,
14.572436332702637,
-12.504430770874023,
6.538575649261475,
-10.43163776397705,
16.863555908203125,
13.737985610961914,
5.4343485832214355,
-6.09... |
[H:2][C-:1]([H:3])[H:4].[H:40][C:5](=[C:6]1[C:7](=[N+:8]=[C:9]([N:10]([C:11]1=[O:12])[H:13])[S:14][C:15]([H:16])([H:17])[C:18](=[O:19])[N:20]2[C:21]([C:24]([O:25][C:26]([C:28]2([H:29])[H:30])([H:27])[H:31])([H:32])[H:33])([H:22])[H:23])[O:34][H:35])[C:36]([H:37])([H:38])[H:39] | [
-5.199460983276367,
-0.015469999983906746,
1.9537910223007202,
-6.160400867462158,
-0.06450799852609634,
2.087106943130493,
-4.595090866088867,
-0.7256739735603333,
2.3860230445861816,
-4.803225040435791,
0.905955970287323,
2.1851389408111572,
-5.002103805541992,
-0.34985899925231934,
0.... | [
-859413.375
] | [
85.5955581665039,
-19.842632293701172,
-115.11631774902344,
-121.91842651367188,
-11.620182037353516,
29.97188949584961,
18.972265243530273,
-45.21811294555664,
33.40127944946289,
14.25464916229248,
49.9202995300293,
6.151529788970947,
124.68924713134766,
415.50811767578125,
163.33602905... |
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N+:20](=[O:22])[O-:21])[H:23])[S:5](=[O:6])(=[O:7])[N:4]([H:24])/[N:3]=[C:2](\[C:1]([H:38])([H:39])[H:40])/[C:25]([H:26])([H:27])[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])[H:14] | [
1.2415319681167603,
0.4697340130805969,
1.7049410343170166,
2.5500590801239014,
0.26162999868392944,
0.7435269951820374,
2.7392420768737793,
-0.5125439763069153,
-0.17485900223255157,
1.77354896068573,
-1.5824439525604248,
-0.5903289914131165,
0.2732419967651367,
-2.3619720935821533,
-0.... | [
-859313.3125
] | [
-47.05668640136719,
-12.071659088134766,
-53.54011917114258,
-93.83390808105469,
96.49092102050781,
60.002052307128906,
-34.1916389465332,
-118.49742889404297,
-82.94978332519531,
-225.45773315429688,
335.4220275878906,
306.116943359375,
78.10948181152344,
543.2734375,
483.830810546875,
... |
[H:35][c:30]1[c:31]([c:32]([c:27]([c:28]([c:29]1[H:36])[H:37])[S:24](=[O:25])(=[O:26])[N:23]([H:38])[C:22]([H:39])([H:40])[C:19]([H:20])([H:21])[N:17]([H:18])[C:2](=[O:1])[N:3]2[C:11]([C:9]([O:8][C:6]([C:4]2([H:5])[H:16])([H:7])[H:15])([H:10])[H:14])([H:12])[H:13])[H:33])[H:34] | [
-0.956978976726532,
-0.10079099982976913,
2.1790030002593994,
-1.659909963607788,
-0.5581920146942139,
1.290145993232727,
-2.6933178901672363,
0.14811600744724274,
0.7657780051231384,
-2.7456090450286865,
1.5818389654159546,
0.9654260277748108,
-2.008573055267334,
1.8520920276641846,
1.7... | [
-859813
] | [
9.596098899841309,
0.7131883502006531,
7.1161675453186035,
-12.97923469543457,
-6.717945575714111,
1.9629216194152832,
-1.0653297901153564,
4.543180465698242,
-1.3487849235534668,
5.0269455909729,
7.354514122009277,
-3.3623931407928467,
-2.8010799884796143,
0.5055617690086365,
-1.2096334... |
[H+:16].[H:2][C-:1]([H:3])[H:4].[H:17][C-:15]([C:18](=[O:19])[N:20]1[C:21]([C:24]([O:25][C:26]([C:28]1([H:29])[H:30])([H:27])[H:31])([H:32])[H:33])([H:22])[H:23])/[S+:14]=[C:9]/2\[N:8]=[C:7](/[C:6](=[C:5](\[H:40])/[C:36]([H:37])([H:38])[H:39])/[C:11](=[O:12])[N:10]2[H:13])[O:34][H:35] | [
-5.514227867126465,
0.5982660055160522,
1.7061539888381958,
-5.430585861206055,
1.549267053604126,
1.1109590530395508,
-6.412658214569092,
0.44811201095581055,
1.9270100593566895,
-4.864010810852051,
0.64028400182724,
2.4675650596618652,
-5.032229900360107,
-0.6618760228157043,
0.5148789... | [
-859495.8125
] | [
133.8010711669922,
33.71628952026367,
-154.9597930908203,
-4.212343215942383,
-19.19994354248047,
16.24008560180664,
-174.7874755859375,
-32.26419448852539,
48.516117095947266,
52.81639862060547,
-2.3097434043884277,
67.23341369628906,
7.087774276733398,
167.488037109375,
116.12387847900... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-7.006649017333984,
-0.3948409855365753,
-0.686614990234375,
-5.901457786560059,
0.6243759989738464,
-0.4531779885292053,
-5.806999206542969,
0.8440070152282715,
0.6151670217514038,
-6.088815212249756,
1.5448659658432007,
-1.0094289779663086,
-4.642982006072998,
0.14743700623512268,
-0.9... | [
-859810.4375
] | [
9.100460052490234,
2.9488890171051025,
0.2243490368127823,
-10.290716171264648,
0.6488291025161743,
7.4389424324035645,
-0.028842724859714508,
1.1448330879211426,
-4.460219383239746,
1.5023179054260254,
-2.208162307739258,
2.113346576690674,
-0.6049774289131165,
3.482590436935425,
-9.160... |
[H+:26].[H:27][C-:22]1[C:23]([N:18]([C:19]([C:20]([O:21]1)([H:28])[H:29])([H:30])[H:31])[C:17]([H:32])([H:33])[C:15](=[O:16])[N:14]([H:34])[C:12]2=[S+:11][C:10](=[C:9]([N-:13]2)[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40])[H:35])([H:24])[H:25] | [
-5.325139045715332,
-1.1196800470352173,
1.4827979803085327,
-5.046199798583984,
-0.4345169961452484,
0.052710000425577164,
-5.980934143066406,
0.09688899666070938,
-0.3191950023174286,
-4.7555999755859375,
-1.160994052886963,
-0.7136809825897217,
-4.275173187255859,
0.5068680047988892,
... | [
-859552.5625
] | [
-117.71014404296875,
87.55535125732422,
-10.328813552856445,
-234.59030151367188,
-166.9474639892578,
3.6220667362213135,
2.520564556121826,
-37.05228042602539,
10.943633079528809,
-8.627851486206055,
-17.3638858795166,
9.033150672912598,
89.41924285888672,
248.30789184570312,
18.6770515... |
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N+:20](=[O:21])[O-:22])[H:23])[S:5](=[O:6])(=[O:7])[N:4]([H:24])/[N:3]=[C:2](\[C:1]([H:38])([H:39])[H:40])/[C:25]([H:26])([H:27])[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])[H:14] | [
-3.7906789779663086,
-0.5095469951629639,
-1.9902479648590088,
-2.62444806098938,
-0.8704670071601868,
-1.108981966972351,
-1.7833240032196045,
-0.04801199957728386,
-0.6405349969863892,
-1.8040310144424438,
1.2872090339660645,
-0.907139003276825,
-1.1803289651870728,
2.1004528999328613,
... | [
-859719.5
] | [
6.169779300689697,
4.666269779205322,
2.4103519916534424,
-6.507926940917969,
3.9984569549560547,
-6.902743816375732,
1.5449907779693604,
-17.388751983642578,
6.143472194671631,
5.168093681335449,
6.357339382171631,
1.1648106575012207,
-4.64508056640625,
0.32852697372436523,
-4.245227336... |
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N+:20](=[O:21])[O-:22])[H:23])[S:5](=[O:6])(=[O:7])[N:4]([H:24])/[N:3]=[C:2](\[C:1]([H:38])([H:39])[H:40])/[C:25]([H:26])([H:27])[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])[H:14] | [
-2.534414052963257,
-0.19229699671268463,
2.4981789588928223,
-2.1334290504455566,
-0.3888559937477112,
0.9477289915084839,
-1.5356420278549194,
0.5578590035438538,
0.18697699904441833,
-1.230173945426941,
1.6429719924926758,
0.6501870155334473,
-0.05382699891924858,
2.215178966522217,
-... | [
-859329.75
] | [
-80.6839599609375,
34.87751770019531,
-89.18238830566406,
-7.001357555389404,
53.85667037963867,
-43.3006477355957,
-112.33914947509766,
-211.77635192871094,
25.251283645629883,
41.887542724609375,
118.55040740966797,
132.8631134033203,
227.83172607421875,
18.65894317626953,
548.66845703... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-5.271048069000244,
-1.5113199949264526,
-1.0162479877471924,
-4.89380407333374,
-0.8702080249786377,
0.3107509911060333,
-4.793002128601074,
-1.6199239492416382,
1.0981190204620361,
-5.640480041503906,
-0.12275300174951553,
0.5978549718856812,
-3.612734079360962,
-0.23873400688171387,
0... | [
-859814.125
] | [
5.378998279571533,
5.487409591674805,
5.655178070068359,
-12.125191688537598,
-2.045262575149536,
-2.161851406097412,
-0.10029792785644531,
2.9113779067993164,
-1.543151617050171,
2.910808801651001,
-3.4350390434265137,
0.7756668925285339,
3.4547946453094482,
-5.745639801025391,
1.280064... |
[H:37][c:6]1[c:7]([c:8]([c:9]([c:4]([c:5]1[H:38])[O:3][C:1]([H:2])([H:39])[H:40])[H:10])[N:11]([H:35])[C:12](=[O:13])[N:14]2[C:15]([C:18]([N:19]([C:27]([C:29]2([H:30])[H:31])([H:28])[H:32])[S:20](=[O:21])(=[O:22])[C:23]([H:24])([H:25])[H:26])([H:33])[H:34])([H:16])[H:17])[H:36] | [
4.47522497177124,
-1.9106470346450806,
-1.7133129835128784,
3.572443962097168,
-1.7869080305099487,
-2.3189659118652344,
4.960340976715088,
-0.6722599864006042,
-1.2507209777832031,
4.155148029327393,
0.07806699723005295,
-0.44911500811576843,
4.683170795440674,
1.298467993736267,
-0.025... | [
-859806.8125
] | [
-1.7713474035263062,
-4.788197040557861,
-1.7338719367980957,
0.5228095054626465,
-0.2587105631828308,
0.6601548790931702,
0.03920679911971092,
7.170478343963623,
3.8314850330352783,
0.3065240681171417,
6.866265296936035,
3.809809446334839,
2.6433491706848145,
-3.1977336406707764,
-3.163... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-6.9184489250183105,
-0.9596589803695679,
-0.6187149882316589,
-5.929018974304199,
0.020204000174999237,
0.02474300004541874,
-5.71085786819458,
-0.20751099288463593,
1.0244020223617554,
-6.493169784545898,
0.9878219962120056,
0.04896000027656555,
-4.819843769073486,
-0.03269600123167038,
... | [
-859510.5625
] | [
-74.6437759399414,
167.98028564453125,
172.15675354003906,
-119.2785873413086,
-23.863948822021484,
-33.71645736694336,
11.592660903930664,
-13.020837783813477,
25.40782928466797,
26.57741928100586,
-5.27175235748291,
-5.5330491065979,
40.56952667236328,
58.64924621582031,
99.52806091308... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21]([H:22])([H:23])[H:24])[N+:25](=[O:26])[O-:27])[H:28])[S:10](=[O:11])(=[O:12])[N:9]2[C:29]([C:30]([N:6]([C:7]([C:8]2([H:35])[H:36])([H:37])[H:38])[C:5]([H:39])([H:40])[C:1]([H:2])([H:3])[H:4])([H:31])[H:32])([H:33])[H:34])[H:19] | [
4.667717933654785,
3.229994058609009,
-0.3479900062084198,
3.8159310817718506,
3.661173105239868,
-0.8662859797477722,
5.572690963745117,
3.732430934906006,
-0.6795849800109863,
4.554429054260254,
3.407150983810425,
0.7177559733390808,
4.763473033905029,
1.742205023765564,
-0.66638600826... | [
-859738.25
] | [
1.9157531261444092,
-6.333357334136963,
-0.6926582455635071,
-1.8542280197143555,
1.7754515409469604,
-1.3254656791687012,
1.9765241146087646,
2.3340775966644287,
0.6208970546722412,
-0.06772105395793915,
1.983895182609558,
2.4090096950531006,
-1.2890515327453613,
5.072055339813232,
-0.8... |
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N+:20](=[O:21])[O-:22])[H:23])[S:5](=[O:6])(=[O:7])[N:4]([H:24])/[N:3]=[C:2](\[C:1]([H:38])([H:39])[H:40])/[C:25]([H:26])([H:27])[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])[H:14] | [
3.7790300846099854,
0.2177879959344864,
-2.082098960876465,
2.6597900390625,
0.6958169937133789,
-1.195436954498291,
1.7674200534820557,
-0.044280000030994415,
-0.6859509944915771,
1.6890180110931396,
-1.387706995010376,
-0.9009739756584167,
1.075279951095581,
-2.101557970046997,
0.50866... | [
-859719.625
] | [
-6.457794189453125,
-4.09106969833374,
2.5770630836486816,
5.815906524658203,
-4.6872076988220215,
-7.03681755065918,
-0.8162432909011841,
17.58654022216797,
5.697150230407715,
-4.943112850189209,
-6.617391109466553,
1.8628145456314087,
4.821573257446289,
0.1725713461637497,
-4.766411304... |
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N+:20](=[O:21])[O-:22])[H:23])[S:5](=[O:6])(=[O:7])[N:4]([H:24])/[N:3]=[C:2](\[C:1]([H:38])([H:39])[H:40])/[C:25]([H:26])([H:27])[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])[H:14] | [
-4.361003875732422,
-0.8961549997329712,
-0.9420480132102966,
-2.9102189540863037,
-1.180238962173462,
-0.6422719955444336,
-2.0369389057159424,
-0.2904820144176483,
-0.42155200242996216,
-2.30914306640625,
1.045760989189148,
-0.45767301321029663,
-1.3358980417251587,
1.8604480028152466,
... | [
-859719.8125
] | [
6.145678997039795,
5.209234714508057,
0.18955941498279572,
-10.03161334991455,
3.6507375240325928,
-3.728440761566162,
9.554424285888672,
-12.068628311157227,
4.439603805541992,
-0.07808394730091095,
8.585243225097656,
1.0899592638015747,
-4.988847732543945,
-1.918714165687561,
-5.047023... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-4.091385841369629,
-1.8591879606246948,
-0.6026359796524048,
-4.469344139099121,
-0.4448089897632599,
-0.45761001110076904,
-4.610464096069336,
-0.15705299377441406,
0.5869690179824829,
-5.49472188949585,
-0.271930992603302,
-1.0248500108718872,
-3.6530721187591553,
0.338113009929657,
-... | [
-859461.75
] | [
-16.732215881347656,
-29.367334365844727,
13.033255577087402,
-167.37449645996094,
-53.26369857788086,
0.9897692203521729,
-4.269089698791504,
-3.061422348022461,
-6.649113178253174,
32.050750732421875,
-11.994965553283691,
30.11373519897461,
121.0911636352539,
108.92078399658203,
67.376... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21]([H:22])([H:23])[H:24])[N+:25](=[O:27])[O-:26])[H:28])[S:10](=[O:11])(=[O:12])[N:9]2[C:29]([C:30]([N:6]([C:7]([C:8]2([H:35])[H:36])([H:37])[H:38])[C:5]([H:39])([H:40])[C:1]([H:2])([H:3])[H:4])([H:31])[H:32])([H:33])[H:34])[H:19] | [
-0.5192970037460327,
-3.828387975692749,
-1.060088038444519,
-0.02913299947977066,
-4.4276251792907715,
-0.29713699221611023,
0.040031999349594116,
-3.914285898208618,
-1.988487958908081,
-1.514557957649231,
-4.231879234313965,
-1.2245019674301147,
-0.6344659924507141,
-2.367824077606201,
... | [
-859730.8125
] | [
1.027743935585022,
8.065229415893555,
1.212735652923584,
1.1249030828475952,
-2.9912121295928955,
1.1861494779586792,
1.1452457904815674,
-2.0517098903656006,
-1.9979743957519531,
-2.1309523582458496,
-2.2747344970703125,
-0.6726071834564209,
-1.227510929107666,
-3.743218421936035,
-0.77... |
[H:38][c:5]1[c:6]([c:7]([c:8]([c:9]([c:4]1[O:3][C:1]([H:2])([H:39])[H:40])[O:10][C:11]([H:12])([H:13])[H:14])[H:15])[S:16](=[O:17])(=[O:18])[N:19]2[C:24]([N:23]3[C:27]([C:30]([N:21]([C:22]3([H:33])[H:34])[C:20]2([H:35])[H:36])([H:31])[H:32])([H:28])[H:29])([H:25])[H:26])[H:37] | [
-4.552237033843994,
-0.74857097864151,
-1.858765959739685,
-4.570048809051514,
0.2146410048007965,
-2.4327690601348877,
-3.878495931625366,
-0.5312439799308777,
-0.6872050166130066,
-2.7459959983825684,
-0.08633700013160706,
-0.5589820146560669,
-2.016530990600586,
0.179967999458313,
-1.... | [
-859264.3125
] | [
-113.64712524414062,
136.2466278076172,
60.729732513427734,
-16.2547607421875,
-5.85849666595459,
11.68140697479248,
-188.82000732421875,
-89.58338928222656,
22.229835510253906,
84.5199966430664,
23.79916763305664,
-50.307769775390625,
575.5601806640625,
-49.49597930908203,
857.683898925... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-4.769674777984619,
-2.815363883972168,
0.8398759961128235,
-4.9215240478515625,
-1.5387870073318481,
1.5240850448608398,
-4.52455997467041,
-1.5041470527648926,
2.5175418853759766,
-6.09104585647583,
-1.3387110233306885,
1.524749994277954,
-4.359273910522461,
-0.6027989983558655,
0.7842... | [
-859516.1875
] | [
-66.54299926757812,
-11.096036911010742,
-39.993507385253906,
-136.77572631835938,
-24.603134155273438,
36.55192565917969,
6.216517448425293,
-0.6624221801757812,
13.463329315185547,
50.69769287109375,
-2.6470372676849365,
14.358606338500977,
111.26717376708984,
77.33650207519531,
4.5592... |
[H+:27].[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N:20]([O-:21])[O-:22])[H:23])[S:5](=[O:6])(=[O:7])[N+:4](=[N:3]/[C:2](=[C:25](/[H:26])\[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])/[C:1]([H:38])([H:39])[H:40])[H:24])[H:14] | [
-3.251431941986084,
-1.4740229845046997,
-0.7854019999504089,
-3.2159640789031982,
-0.6536980271339417,
0.3695180118083954,
-2.249699115753174,
0.018435999751091003,
0.9427700042724609,
-1.0666179656982422,
-0.04267600178718567,
0.5211330056190491,
-0.2896629869937897,
-0.9055449962615967,... | [
-859429.25
] | [
-28.061548233032227,
-7.830617904663086,
-59.824623107910156,
-80.16343688964844,
102.0964126586914,
62.17594528198242,
-176.35595703125,
-43.23896789550781,
-14.5331392288208,
163.7008056640625,
19.46856117248535,
38.77058029174805,
64.02061462402344,
-8.77408504486084,
262.894012451171... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21]([H:22])([H:23])[H:24])[N+:25](=[O:26])[O-:27])[H:28])[S:10](=[O:11])(=[O:12])[N:9]2[C:29]([C:30]([N:6]([C:7]([C:8]2([H:35])[H:36])([H:37])[H:38])[C:5]([H:39])([H:40])[C:1]([H:2])([H:3])[H:4])([H:31])[H:32])([H:33])[H:34])[H:19] | [
-5.677381992340088,
-1.56728196144104,
1.6206010580062866,
-5.248215198516846,
-1.277662992477417,
2.5758941173553467,
-6.12799596786499,
-2.550201892852783,
1.7325910329818726,
-6.450506210327148,
-0.8507519960403442,
1.3591190576553345,
-4.618415832519531,
-1.6040010452270508,
0.521795... | [
-859731.1875
] | [
4.624067783355713,
-2.4675405025482178,
-4.686410903930664,
0.05383509024977684,
0.4496811330318451,
3.1769816875457764,
-1.3676536083221436,
-2.4395742416381836,
2.350865364074707,
-2.049880266189575,
1.449842929840088,
-0.43897077441215515,
-4.910033226013184,
1.7913285493850708,
3.987... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-3.9793848991394043,
-2.67148494720459,
-0.9938690066337585,
-4.964966773986816,
-1.9123790264129639,
-0.3468790054321289,
-5.457280158996582,
-2.440958023071289,
0.3703779876232147,
-5.796576023101807,
-1.5419659614562988,
-1.0810589790344238,
-4.54213809967041,
-0.9917309880256653,
0.2... | [
-859470.25
] | [
68.18798828125,
-22.776718139648438,
-28.186233520507812,
-202.2086639404297,
-157.55294799804688,
-180.29254150390625,
-45.4041633605957,
-61.75047302246094,
37.27864074707031,
22.404422760009766,
-21.323047637939453,
12.53441047668457,
163.48638916015625,
284.0951843261719,
291.7017517... |
[H+:14].[H:15][C:12]1=[C:11]([C:10](=[C:9]([C:8](=[C-:13]1)[S:5](=[O:6])(=[O:7])[N+:4](=[N+:3]=[C:2]([C:1]([H:38])([H:39])[H:40])[C:25]([H:26])([H:27])[C-:28]([H:37])[C:33]([H:34])([H:35])[H:36])[H:24])[H:23])[N+:20](=[O:21])[O-:22])[C:16]([H:17])([H:18])[H:19].[H:30][C-:29]([H:31])[H:32] | [
2.7604548931121826,
0.5089489817619324,
-2.5030760765075684,
2.4019830226898193,
0.002369999885559082,
-1.2497810125350952,
1.7995120286941528,
0.7720320224761963,
-0.38644400238990784,
1.365617036819458,
1.9578750133514404,
-0.48065099120140076,
0.09385199844837189,
2.2661120891571045,
... | [
-859350.25
] | [
-47.63844680786133,
92.77745819091797,
-96.79295349121094,
-104.24520874023438,
249.32418823242188,
-9.47201919555664,
49.05498123168945,
-153.15032958984375,
21.60195541381836,
-10.019330024719238,
-6.767899036407471,
97.59336853027344,
-45.37213897705078,
134.792724609375,
243.07571411... |
[H:18][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[O:13][C:14]([H:15])([H:16])[H:17])[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:40])[N:19]([H:39])[C:20](=[S:38])[N:21]([H:37])[N:22]([H:36])[C:23](=[O:24])[C:25]([C:26]([H:27])([H:28])[H:29])([C:30]([H:31])([H:32])[H:33])[O:34][H:35] | [
5.780066013336182,
0.8008490204811096,
1.081307053565979,
6.206890106201172,
0.4171130061149597,
0.14917899668216705,
6.357749938964844,
1.661756992340088,
1.4143569469451904,
5.820458889007568,
0.01927799917757511,
1.8471479415893555,
4.4687371253967285,
1.2726850509643555,
0.8930439949... | [
-859794.3125
] | [
4.910538196563721,
-2.0954666137695312,
0.8188082575798035,
-0.5287860631942749,
0.057649876922369,
0.8401032090187073,
-0.02041509561240673,
-2.12650203704834,
-0.4782582223415375,
-0.08840295672416687,
0.5361654162406921,
-0.954559862613678,
-7.730209827423096,
1.1270008087158203,
-1.8... |
[H+:25].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:36])[C:13](=[O:14])[N:15]2[C:16]([C:19]([N:20]([C:28]([C:30]2([H:31])[H:32])([H:29])[H:33])[S:21](=[O:22])(=[O:23])[C-:24]([H:26])[H:27])([H:34])[H:35])([H:17])[H:18])[H:37])[H:38])[O:3][C:1]([H:2])([H:39])[H:40])[H:10] | [
-7.759081840515137,
-0.6607249975204468,
0.2617039978504181,
-7.424102783203125,
-1.3169300556182861,
1.0260299444198608,
-6.857059955596924,
0.5905870199203491,
0.14992600679397583,
-5.6061930656433105,
0.326445996761322,
0.060249000787734985,
-4.960175037384033,
-1.028074026107788,
-0.... | [
-859387.1875
] | [
-57.488304138183594,
84.59379577636719,
-57.33810806274414,
0.11132250726222992,
-5.049997806549072,
22.46385955810547,
-144.1834716796875,
-78.21780395507812,
24.445220947265625,
62.74394989013672,
-43.021278381347656,
-39.68885040283203,
-115.53620910644531,
155.2163848876953,
34.25982... |
[H:18][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[O:13][C:14]([H:15])([H:16])[H:17])[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:40])[N:19]([H:39])[C:20](=[S:38])[N:21]([H:37])[N:22]([H:36])[C:23](=[O:24])[C:25]([C:26]([H:27])([H:28])[H:29])([C:30]([H:31])([H:32])[H:33])[O:34][H:35] | [
4.420395851135254,
0.7421849966049194,
-2.4588849544525146,
4.601772785186768,
1.7450759410858154,
-2.0601210594177246,
5.321915149688721,
0.38344600796699524,
-2.9526379108428955,
3.6016299724578857,
0.7798349857330322,
-3.1841580867767334,
4.156966209411621,
-0.182436004281044,
-1.4301... | [
-859794.75
] | [
0.9177875518798828,
4.154148101806641,
-4.536038398742676,
-0.49393951892852783,
-0.8917089700698853,
-0.26386651396751404,
-1.6235764026641846,
1.506125569343567,
0.16054119169712067,
0.5349096655845642,
0.10780536383390427,
0.9111267924308777,
-4.20286750793457,
-4.256000518798828,
7.1... |
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N+:20](=[O:21])[O-:22])[H:23])[S:5](=[O:6])(=[O:7])[N:4]([H:24])/[N:3]=[C:2](\[C:1]([H:38])([H:39])[H:40])/[C:25]([H:26])([H:27])[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])[H:14] | [
3.7644529342651367,
0.3332270085811615,
-2.0744969844818115,
2.631925106048584,
0.7662680149078369,
-1.181656002998352,
1.764227032661438,
-0.006926000118255615,
-0.6788020133972168,
1.7264200448989868,
-1.349465012550354,
-0.9085850119590759,
1.124107003211975,
-2.0973238945007324,
0.48... | [
-859719.5625
] | [
-6.319921016693115,
-4.323521137237549,
2.5750174522399902,
6.005501747131348,
-4.440481185913086,
-7.063124656677246,
-1.107669472694397,
17.509601593017578,
5.808903217315674,
-4.922390460968018,
-6.6022114753723145,
1.7386436462402344,
4.893553733825684,
0.264377623796463,
-4.71116638... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-5.216139793395996,
-0.6999989748001099,
-1.1378899812698364,
-5.1771039962768555,
0.47079500555992126,
-0.26809099316596985,
-5.712601184844971,
0.2932499945163727,
0.6183819770812988,
-5.749275207519531,
1.3130359649658203,
-0.7587090134620667,
-3.993232011795044,
0.7465710043907166,
-... | [
-859530.9375
] | [
-73.35810852050781,
-41.10432815551758,
-31.21763801574707,
-224.26780700683594,
-2.73858380317688,
-67.69097900390625,
-22.893400192260742,
-9.490602493286133,
31.79427719116211,
17.090404510498047,
-8.200465202331543,
7.081719875335693,
221.93917846679688,
40.600440979003906,
118.29212... |
[H:38][c:5]1[c:6]([c:7]([c:8]([c:9]([c:4]1[O:3][C:1]([H:2])([H:39])[H:40])[O:10][C:11]([H:12])([H:13])[H:14])[H:15])[S:16](=[O:17])(=[O:18])[N:19]2[C:24]([N:23]3[C:27]([C:30]([N:21]([C:22]3([H:33])[H:34])[C:20]2([H:35])[H:36])([H:31])[H:32])([H:28])[H:29])([H:25])[H:26])[H:37] | [
-5.383378982543945,
-0.09908200055360794,
1.323564052581787,
-4.986648082733154,
-1.0572400093078613,
1.6875829696655273,
-4.231645107269287,
0.9420250058174133,
1.2603729963302612,
-3.17343807220459,
0.6468939781188965,
0.5843150019645691,
-2.351046085357666,
1.6058399677276611,
0.51481... | [
-859401.1875
] | [
-40.79474639892578,
65.62946319580078,
-29.494976043701172,
-12.243123054504395,
14.629799842834473,
6.3890767097473145,
-124.51408386230469,
-47.677955627441406,
52.88814163208008,
-82.95577239990234,
-122.24366760253906,
-35.098697662353516,
-92.69590759277344,
250.5984649658203,
183.9... |
[H+:32].[H:33][C-:24]1[C:21]([N+:20](=[C:18]=[O:19])[C:28]([C:26]([O:25]1)([H:27])[H:31])([H:29])[H:30])([H:22])[H:23].[H:16][C-:15]([H:17])[S:14]/[C:9](=[N:8]/[C:7](=[C-:6]/[C:5]([H:40])([C:1]([H:2])([H:3])[H:4])[C:36]([H:37])([H:38])[H:39])/[O:34][H:35])/[N+:10](=[C:11]=[O:12])[H:13] | [
-3.895308017730713,
-1.7290890216827393,
1.4814269542694092,
-4.370573997497559,
-0.8390669822692871,
1.5852409601211548,
-4.447091102600098,
-2.5002660751342773,
1.4350069761276245,
-3.1208930015563965,
-1.8548409938812256,
2.1335060596466064,
-3.2912240028381348,
-1.8335570096969604,
-... | [
-859356.6875
] | [
87.77568817138672,
46.04434585571289,
-103.38016510009766,
-35.00971603393555,
56.837493896484375,
8.101943969726562,
-108.09123992919922,
-126.9853286743164,
13.342591285705566,
49.091102600097656,
-5.979966163635254,
39.62553405761719,
-438.243408203125,
784.9931640625,
96.934295654296... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21]([H:22])([H:23])[H:24])[N+:25](=[O:27])[O-:26])[H:28])[S:10](=[O:11])(=[O:12])[N:9]2[C:29]([C:30]([N:6]([C:7]([C:8]2([H:35])[H:36])([H:37])[H:38])[C:5]([H:39])([H:40])[C:1]([H:2])([H:3])[H:4])([H:31])[H:32])([H:33])[H:34])[H:19] | [
-1.0228170156478882,
-3.162034034729004,
0.5982739925384521,
-0.6966180205345154,
-4.19643497467041,
0.5441740155220032,
-1.341850996017456,
-2.8524529933929443,
-0.3932720124721527,
-1.8743610382080078,
-3.096358060836792,
1.2714710235595703,
0.11577499657869339,
-2.2914910316467285,
1.... | [
-859731.1875
] | [
4.341824531555176,
4.742279529571533,
3.7873048782348633,
0.3390119969844818,
-3.31854510307312,
0.09419925510883331,
-1.9420404434204102,
0.7899003028869629,
-2.827005624771118,
-3.691800117492676,
0.054350920021533966,
0.4550173282623291,
-4.851261615753174,
-3.1424827575683594,
-0.279... |
[H+:25].[H:24][C-:23]1[C:22]([O:21][C:20]([C:19]([N:18]1[C:17]([H:32])([H:33])[C:15](=[O:16])[N:14]([H:34])[C:12]2=[S+:11][C:10](=[C:9]([N-:13]2)[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40])[H:35])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27] | [
-4.803762912750244,
-2.7855019569396973,
0.8035190105438232,
-5.713504791259766,
-1.8694980144500732,
0.057029999792575836,
-6.3850507736206055,
-1.349918007850647,
0.784633994102478,
-6.38318395614624,
-2.4141249656677246,
-0.7359730005264282,
-5.189834117889404,
-0.9640480279922485,
-0... | [
-859466.4375
] | [
6.966111660003662,
40.11521911621094,
44.97024917602539,
-121.32427978515625,
-69.4124984741211,
2.1094937324523926,
2.938720703125,
-16.350189208984375,
-14.52538776397705,
18.910167694091797,
-0.9135600924491882,
45.489410400390625,
63.88732147216797,
134.22731018066406,
69.33158111572... |
[H+:25].[H:24][C-:23]1[C:22]([O:21][C:20]([C:19]([N:18]1[C:17]([H:32])([H:33])[C:15](=[O:16])[N:14]([H:34])[C:12]2=[S+:11][C:10](=[C:9]([N-:13]2)[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40])[H:35])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27] | [
5.2275710105896,
1.8264210224151611,
1.063135027885437,
5.887887954711914,
0.4067409932613373,
0.8513749837875366,
6.251382827758789,
0.13657599687576294,
1.7904590368270874,
6.599466800689697,
0.3580229878425598,
0.09188900142908096,
4.742837905883789,
-0.6851990222930908,
0.30446499586... | [
-859498.8125
] | [
-25.962717056274414,
-80.12593078613281,
115.62559509277344,
-102.96398162841797,
22.86095428466797,
-24.234535217285156,
4.274539947509766,
-36.88740158081055,
28.67753028869629,
24.7780818939209,
5.283850193023682,
-26.578493118286133,
100.31906127929688,
4.894941329956055,
398.3280029... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-6.923335075378418,
-0.009484999813139439,
1.5800889730453491,
-6.043099880218506,
-0.09580600261688232,
0.34825599193573,
-5.977385997772217,
0.8691020011901855,
-0.16628199815750122,
-6.421978950500488,
-0.8358669877052307,
-0.36527299880981445,
-4.728272914886475,
-0.48578500747680664,
... | [
-859810.5
] | [
9.382798194885254,
-1.7527467012405396,
-5.135776519775391,
-9.741621971130371,
2.64776873588562,
-5.963918685913086,
-0.05575493350625038,
-3.8553307056427,
0.7085209488868713,
1.621029257774353,
3.2531838417053223,
1.5849517583847046,
-3.3557443618774414,
-0.4541161060333252,
11.050274... |
[H:37][c:6]1[c:7]([c:8]([c:9]([c:4]([c:5]1[H:38])[O:3][C:1]([H:2])([H:39])[H:40])[H:10])[N:11]([H:35])[C:12](=[O:13])[N:14]2[C:15]([C:18]([N:19]([C:27]([C:29]2([H:30])[H:31])([H:28])[H:32])[S:20](=[O:21])(=[O:22])[C:23]([H:24])([H:25])[H:26])([H:33])[H:34])([H:16])[H:17])[H:36] | [
-0.9425129890441895,
-2.4112019538879395,
2.1927249431610107,
0.05023299902677536,
-1.8923829793930054,
1.7432310581207275,
-1.684682011604309,
-2.693276882171631,
1.0255470275878906,
-2.3890199661254883,
-1.8373249769210815,
0.2912609875202179,
-3.35152006149292,
-2.411900043487549,
-0.... | [
-859456.5
] | [
-15.086469650268555,
156.17442321777344,
-41.8618049621582,
-45.499629974365234,
-16.761056900024414,
41.893375396728516,
-18.03990364074707,
-37.95268249511719,
-1.2524878978729248,
-44.83348083496094,
40.72260284423828,
-71.86949920654297,
87.36243438720703,
214.40841674804688,
66.5685... |
[H+:40].[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21]([H:22])([H:23])[H:24])[N:25]([O-:26])[O-:27])[H:28])[S:10](=[O:11])(=[O:12])[N:9]2[C:29]([C:30]([N+:6](=[C:5]([H:39])[C:1]([H:2])([H:3])[H:4])[C:7]([C:8]2([H:35])[H:36])([H:37])[H:38])([H:31])[H:32])([H:33])[H:34])[H:19] | [
-3.561371088027954,
-3.700989007949829,
0.42353200912475586,
-3.230515956878662,
-3.8672800064086914,
-0.7151200175285339,
-4.532005786895752,
-3.564146041870117,
0.42730000615119934,
-3.176039934158325,
-4.582294940948486,
0.8744310140609741,
-2.9589879512786865,
-2.587768077850342,
0.7... | [
-859362.0625
] | [
41.51103591918945,
-178.04237365722656,
-146.14332580566406,
-25.74321746826172,
-5.776314735412598,
38.15227127075195,
-115.18912506103516,
-1.2350159883499146,
5.307050704956055,
0.2478010207414627,
-15.370125770568848,
17.308128356933594,
38.695831298828125,
259.34326171875,
225.67071... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
-5.309007167816162,
-3.5358951091766357,
-0.2910049855709076,
-4.037471771240234,
-2.9368510246276855,
-0.8730549812316895,
-4.2771382331848145,
-2.290095090866089,
-1.7231730222702026,
-3.3382349014282227,
-3.7164928913116455,
-1.1811800003051758,
-3.3276050090789795,
-2.169524908065796,
... | [
-859814
] | [
7.640388488769531,
5.698983669281006,
0.14880986511707306,
-9.440303802490234,
-3.1830568313598633,
-7.968729019165039,
2.5722177028656006,
-3.021013021469116,
2.211310863494873,
-1.339137077331543,
3.0991053581237793,
0.45478135347366333,
5.740490913391113,
-7.298863887786865,
3.6053061... |
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N+:20](=[O:21])[O-:22])[H:23])[S:5](=[O:6])(=[O:7])[N:4]([H:24])/[N:3]=[C:2](\[C:1]([H:38])([H:39])[H:40])/[C:25]([H:26])([H:27])[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])[H:14] | [
3.3420939445495605,
1.0657440423965454,
1.3388609886169434,
3.2914180755615234,
0.016857000067830086,
0.2761070132255554,
2.3104569911956787,
-0.2554450035095215,
-0.4835599958896637,
1.1291530132293701,
0.44639500975608826,
-0.37742799520492554,
0.2959820032119751,
0.5393080115318298,
1... | [
-859714.875
] | [
-3.191959857940674,
1.8771677017211914,
-2.6046760082244873,
0.9925665855407715,
2.778440237045288,
7.768200874328613,
9.131096839904785,
-15.361150741577148,
-9.483972549438477,
-9.545411109924316,
11.825309753417969,
14.410602569580078,
-13.093609809875488,
-3.550147771835327,
-7.37641... |
[H:15][c:12]1[c:13]([c:8]([c:9]([c:10]([c:11]1[C:16]([H:17])([H:18])[H:19])[N+:20](=[O:21])[O-:22])[H:23])[S:5](=[O:6])(=[O:7])[N:4]([H:24])[N:3]=[C:2]([C:1]([H:38])([H:39])[H:40])[C:25]([H:26])([H:27])[C:28]([H:37])([C:29]([H:30])([H:31])[H:32])[C:33]([H:34])([H:35])[H:36])[H:14] | [
-3.804020881652832,
-1.6143219470977783,
0.355320006608963,
-2.9613161087036133,
-0.4914869964122772,
0.8953850269317627,
-1.7461509704589844,
-0.4063970148563385,
1.265267014503479,
-1.103327989578247,
-1.6910350322723389,
0.9993240237236023,
-0.511434018611908,
-1.9140280485153198,
-0.... | [
-859453.6875
] | [
-25.73764991760254,
19.87386703491211,
3.083858013153076,
-69.00891876220703,
85.5751724243164,
-29.4414005279541,
-18.364784240722656,
-26.889087677001953,
-32.35850143432617,
20.60259437561035,
23.779993057250977,
40.82137680053711,
-36.27349853515625,
213.8655548095703,
135.9443969726... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.