smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:23][c:9]1[c:8]([c:11]2[c:12]([c:10]([c:13]1[N:14]([H:25])[C:7](=[O:1])[N:15]([H:26])[C:19]([H:33])([H:34])[C:21]([H:37])([H:38])[C:20]([H:35])([H:36])[C:16]([H:27])([H:28])[N:4]=[C:3]=[S:2])[H:24])[O:6][C:18]([C:17]([O:5]2)([H:29])[H:30])([H:31])[H:32])[H:22] | [
0.7114599943161011,
1.2244160175323486,
1.3335169553756714,
3.0554230213165283,
-1.7585779428482056,
-4.810030937194824,
3.674783945083618,
-1.3327590227127075,
-3.429553985595703,
4.149848937988281,
-1.1550970077514648,
-2.276777982711792,
-5.7967209815979,
-0.45206600427627563,
0.40059... | [
-835716.125
] | [
-15.727479934692383,
61.544837951660156,
64.71073913574219,
-2.9916651248931885,
10.013395309448242,
2.234264612197876,
64.76315307617188,
-3.1272614002227783,
122.22737121582031,
-43.33954620361328,
-13.533670425415039,
-93.39762878417969,
24.478960037231445,
22.024778366088867,
27.8624... |
[H:23][c:9]1[c:8]([c:11]2[c:12]([c:10]([c:13]1[N:14]([H:25])[C:7](=[O:1])[N:15]([H:26])[C:19]([H:33])([H:34])[C:21]([H:37])([H:38])[C:20]([H:35])([H:36])[C:16]([H:27])([H:28])[N:4]=[C:3]=[S:2])[H:24])[O:6][C:18]([C:17]([O:5]2)([H:29])[H:30])([H:31])[H:32])[H:22] | [
2.3607230186462402,
2.7788209915161133,
-2.357182025909424,
-3.2417919635772705,
-0.1999340057373047,
1.8022379875183105,
-1.8094099760055542,
0.3868570029735565,
2.0169050693511963,
-0.7213600277900696,
0.7789040207862854,
2.2089250087738037,
-2.9708149433135986,
-2.5413999557495117,
-0... | [
-835710.9375
] | [
13.149954795837402,
-50.48461151123047,
44.63789367675781,
-18.117206573486328,
-8.389228820800781,
-3.6134681701660156,
-13.921773910522461,
-6.328926086425781,
-1.3261499404907227,
50.51998519897461,
20.420259475708008,
3.016146421432495,
-20.912399291992188,
-36.444252014160156,
12.86... |
[H:22][C:6]1=[C:8]([S:4][C:9](=[C:7]1[H:23])[N+:14](=[O:2])[O-:3])/[C:11](=[C:10](\[H:24])/[C:5](=[O:1])[N:12]2[C@:18]3([C:20]([C@@:21]([C:19]([C:16]2([H:29])[H:30])([H:34])[H:35])([C:17]([N:13]3[C:15]([H:26])([H:27])[H:28])([H:31])[H:32])[H:38])([H:36])[H:37])[H:33])/[H:25] | [
-1.3832019567489624,
-1.7377129793167114,
-0.5642849802970886,
-3.394479990005493,
4.6141228675842285,
-5.809070110321045,
-4.045979022979736,
5.958805084228516,
-4.219954013824463,
-2.4917190074920654,
2.374039888381958,
-3.9554929733276367,
-0.7555180191993713,
-0.7649719715118408,
-0.... | [
-835666.6875
] | [
12.520769119262695,
0.9694644212722778,
-0.38745516538619995,
7.121347427368164,
3.5731160640716553,
31.918718338012695,
23.509214401245117,
-25.00214385986328,
-5.861143589019775,
-2.5147125720977783,
3.474761486053467,
27.5390682220459,
-3.807621479034424,
-38.26626205444336,
15.424820... |
[H:29][c:7]1[c:8]([c:10]([c:12]2[c:11]([c:9]1[H:31])[C:6](=[C:5]([N:13]2[H:33])[H:28])[C:26]([H:60])([H:61])[C@@:27]([H:62])([C:4](=[O:2])[N:14]([H:34])[C:17]([H:39])([H:40])[H:41])[N:15]([H:35])[C:3](=[O:1])[C:16]([H:36])([H:37])[H:38])[H:32])[H:30].[H:42][C:18]([H:43])([H:44])[C:20]([H:48])([H:49])[C:22]([H:52])([H:5... | [
3.176780939102173,
-0.8337140083312988,
-3.6909799575805664,
-0.9614539742469788,
-2.877121925354004,
-3.2843410968780518,
2.4553539752960205,
0.14889700710773468,
-3.785583019256592,
-0.2642340064048767,
-2.012402057647705,
-3.801292896270752,
0.02890699915587902,
1.801745057106018,
-0.... | [
-736758.625
] | [
-8.544371604919434,
-2.790609359741211,
2.265735149383545,
3.537546157836914,
7.4731059074401855,
15.436532020568848,
39.947425842285156,
-7.229461193084717,
-6.316020965576172,
-13.381580352783203,
-9.075045585632324,
14.34626293182373,
5.360679626464844,
-8.280223846435547,
2.299290418... |
[H:22][C:6]1=[C:8]([S:4][C:9](=[C:7]1[H:23])[N+:14](=[O:3])[O-:2])/[C:11](=[C:10](\[H:24])/[C:5](=[O:1])[N:12]2[C@:18]3([C:20]([C@@:21]([C:19]([C:16]2([H:29])[H:30])([H:34])[H:35])([C:17]([N:13]3[C:15]([H:26])([H:27])[H:28])([H:31])[H:32])[H:38])([H:36])[H:37])[H:33])/[H:25] | [
0.20281000435352325,
-1.751358985900879,
1.6554239988327026,
-5.50093412399292,
-4.777842044830322,
-3.9177680015563965,
-4.706315040588379,
-3.793023109436035,
-5.712679862976074,
-3.4922890663146973,
-3.672333002090454,
-1.9844859838485718,
0.2830840051174164,
-0.9258139729499817,
0.78... | [
-835657.0625
] | [
-7.1195068359375,
-20.21750831604004,
30.62910270690918,
32.03441619873047,
25.89458465576172,
-14.99758243560791,
1.1922506093978882,
-6.059284687042236,
32.09774398803711,
13.684040069580078,
30.18231773376465,
-20.33965492248535,
15.043052673339844,
9.826944351196289,
12.1073913574218... |
[H:22][C:6]1=[C:8]([S:4][C:9](=[C:7]1[H:23])[N+:14](=[O:2])[O-:3])/[C:11](=[C:10](\[H:24])/[C:5](=[O:1])[N:12]2[C@@:18]3([C:20]([C@:21]([C:19]([C:16]2([H:29])[H:30])([H:34])[H:35])([C:17]([N:13]3[C:15]([H:26])([H:27])[H:28])([H:31])[H:32])[H:38])([H:36])[H:37])[H:33])/[H:25] | [
-0.4373059868812561,
-0.0822409987449646,
2.631722927093506,
-5.9738922119140625,
0.2686539888381958,
-3.6879310607910156,
-6.348401069641113,
-1.8525220155715942,
-4.0067620277404785,
-3.952878952026367,
0.0023270000237971544,
-1.6367779970169067,
-0.29120999574661255,
0.29526299238204956... | [
-835666.75
] | [
3.987480878829956,
-4.326063632965088,
-8.367932319641113,
-1.1361398696899414,
-1.4504797458648682,
-7.43167781829834,
3.538240909576416,
10.727619171142578,
5.0304155349731445,
1.502678394317627,
-26.141311645507812,
16.16132926940918,
0.1116284504532814,
-8.378931045532227,
40.2713623... |
[H:22][C:6]1=[C:8]([S:4][C:9](=[C:7]1[H:23])[N+:14](=[O:3])[O-:2])/[C:11](=[C:10](\[H:24])/[C:5](=[O:1])[N:12]2[C@:18]3([C:20]([C@@:21]([C:19]([C:16]2([H:29])[H:30])([H:34])[H:35])([C:17]([N:13]3[C:15]([H:26])([H:27])[H:28])([H:31])[H:32])[H:38])([H:36])[H:37])[H:33])/[H:25] | [
-0.6634050011634827,
2.0229690074920654,
1.0778629779815674,
6.753271102905273,
-0.3250960111618042,
-2.2241530418395996,
7.299027919769287,
1.548764944076538,
-3.2548038959503174,
4.0969929695129395,
0.4388979971408844,
-1.2444519996643066,
-0.3715350031852722,
0.9690650105476379,
0.511... | [
-835665.8125
] | [
1.1296889781951904,
-2.6547484397888184,
-5.428117275238037,
-0.49113741517066956,
29.727649688720703,
-18.027719497680664,
-23.464990615844727,
-19.531274795532227,
15.282379150390625,
7.777087688446045,
10.592270851135254,
-7.504217147827148,
-48.54751968383789,
14.727128028869629,
25.... |
[H:22][C:6]1=[C:8]([S:4][C:9](=[C:7]1[H:23])[N+:14](=[O:2])[O-:3])/[C:11](=[C:10](\[H:24])/[C:5](=[O:1])[N:12]2[C@:18]3([C:20]([C@@:21]([C:19]([C:16]2([H:29])[H:30])([H:34])[H:35])([C:17]([N:13]3[C:15]([H:26])([H:27])[H:28])([H:31])[H:32])[H:38])([H:36])[H:37])[H:33])/[H:25] | [
0.6770110130310059,
-0.9220929741859436,
1.8775039911270142,
-5.09522819519043,
5.600331783294678,
2.880557060241699,
-4.015222072601318,
5.853179931640625,
1.0125830173492432,
-2.644001007080078,
3.285288095474243,
1.046205997467041,
0.2956410050392151,
-0.39127200841903687,
0.845799982... | [
-835610.5
] | [
12.403282165527344,
-11.972744941711426,
37.44363021850586,
-2.8485794067382812,
-12.317510604858398,
-24.7155704498291,
-17.32452964782715,
-25.0187931060791,
8.763919830322266,
-7.823357105255127,
-58.440147399902344,
49.851036071777344,
50.33418655395508,
-68.11529541015625,
30.121898... |
[H:22][C:6]1=[C:8]([S:4][C:9](=[C:7]1[H:23])[N+:14](=[O:2])[O-:3])/[C:11](=[C:10](\[H:24])/[C:5](=[O:1])[N:12]2[C@:18]3([C:20]([C@@:21]([C:19]([C:16]2([H:29])[H:30])([H:34])[H:35])([C:17]([N:13]3[C:15]([H:26])([H:27])[H:28])([H:31])[H:32])[H:38])([H:36])[H:37])[H:33])/[H:25] | [
1.8000609874725342,
-1.7519789934158325,
-0.9630069732666016,
2.111445903778076,
6.436848163604736,
0.01203100010752678,
3.7642159461975098,
6.5472259521484375,
1.39821195602417,
1.9064379930496216,
3.4627580642700195,
-0.12643200159072876,
0.8328760266304016,
-1.0181889533996582,
-0.764... | [
-835666.1875
] | [
-12.609204292297363,
-19.30075454711914,
-0.3192870616912842,
-4.183689117431641,
-2.6385610103607178,
-4.195619583129883,
-3.10573410987854,
-8.686863899230957,
-7.749090194702148,
26.536718368530273,
9.100079536437988,
10.80086612701416,
8.370699882507324,
-53.694244384765625,
-9.93917... |
[H:22][C:6]1=[C:8]([S:4][C:9](=[C:7]1[H:23])[N+:14](=[O:2])[O-:3])/[C:11](=[C:10](\[H:24])/[C:5](=[O:1])[N:12]2[C@@:18]3([C:20]([C@:21]([C:19]([C:16]2([H:29])[H:30])([H:34])[H:35])([C:17]([N:13]3[C:15]([H:26])([H:27])[H:28])([H:31])[H:32])[H:38])([H:36])[H:37])[H:33])/[H:25] | [
-0.3741320073604584,
-2.1631460189819336,
-1.2544989585876465,
7.124352931976318,
0.5036500096321106,
0.628948986530304,
7.699275016784668,
-0.3617520034313202,
2.5937039852142334,
4.478568077087402,
-0.5876650214195251,
0.3205699920654297,
-0.03022800013422966,
-1.022871971130371,
-0.81... | [
-835612.0625
] | [
18.781841278076172,
36.36056137084961,
6.438852787017822,
-4.184736251831055,
-29.476377487182617,
41.271331787109375,
-41.2042121887207,
5.3277268409729,
-43.357357025146484,
-5.0216498374938965,
2.5120646953582764,
33.55752182006836,
-160.82298278808594,
-89.739501953125,
-51.379734039... |
[H:22][C:6]1=[C:8]([S:4][C:9](=[C:7]1[H:23])[N+:14](=[O:2])[O-:3])/[C:11](=[C:10](\[H:24])/[C:5](=[O:1])[N:12]2[C@@:18]3([C:20]([C@:21]([C:19]([C:16]2([H:29])[H:30])([H:34])[H:35])([C:17]([N:13]3[C:15]([H:26])([H:27])[H:28])([H:31])[H:32])[H:38])([H:36])[H:37])[H:33])/[H:25] | [
0.3681890070438385,
0.370618999004364,
-3.228334903717041,
-0.014096999540925026,
4.801249980926514,
5.085762977600098,
-0.5484600067138672,
6.642343997955322,
3.926846981048584,
0.8544129729270935,
3.401309013366699,
2.3821260929107666,
0.06624799966812134,
0.5146840214729309,
-2.035094... | [
-835621.9375
] | [
5.154473304748535,
41.390987396240234,
25.010852813720703,
-3.880230665206909,
29.942861557006836,
-56.55772399902344,
21.283056259155273,
-91.07765197753906,
0.41008538007736206,
-22.247364044189453,
-5.3969502449035645,
-22.40850830078125,
-12.456300735473633,
-49.56669616699219,
-35.5... |
[H:22][C:6]1=[C:8]([S:4][C:9](=[C:7]1[H:23])[N+:14](=[O:3])[O-:2])/[C:11](=[C:10](\[H:24])/[C:5](=[O:1])[N:12]2[C@:18]3([C:20]([C@@:21]([C:19]([C:16]2([H:29])[H:30])([H:34])[H:35])([C:17]([N:13]3[C:15]([H:26])([H:27])[H:28])([H:31])[H:32])[H:38])([H:36])[H:37])[H:33])/[H:25] | [
0.8043699860572815,
0.658653974533081,
-2.530687093734741,
0.9698699712753296,
-6.550333023071289,
1.1074860095977783,
-0.19795900583267212,
-7.847542762756348,
-0.30863499641418457,
0.57150799036026,
-4.030858993530273,
-0.06165200099349022,
0.5438470244407654,
0.522346019744873,
-1.404... | [
-835625.3125
] | [
40.94353103637695,
38.77830123901367,
-118.16179656982422,
-20.838897705078125,
-26.843341827392578,
-45.83530044555664,
29.258691787719727,
62.311065673828125,
13.919129371643066,
8.832980155944824,
2.690746545791626,
-19.833419799804688,
-56.33763885498047,
-18.989974975585938,
81.0534... |
[H:22][C:6]1=[C:8]([S:4][C:9](=[C:7]1[H:23])[N+:14](=[O:3])[O-:2])/[C:11](=[C:10](\[H:24])/[C:5](=[O:1])[N:12]2[C@:18]3([C:20]([C@@:21]([C:19]([C:16]2([H:29])[H:30])([H:34])[H:35])([C:17]([N:13]3[C:15]([H:26])([H:27])[H:28])([H:31])[H:32])[H:38])([H:36])[H:37])[H:33])/[H:25] | [
-1.447774052619934,
0.9438769817352295,
-1.748649001121521,
6.587617874145508,
0.6798329949378967,
-0.8183169960975647,
7.381991863250732,
2.6002590656280518,
-1.5425050258636475,
3.8240199089050293,
1.0192890167236328,
-1.256160020828247,
-0.7467160224914551,
0.2802030146121979,
-1.0365... | [
-835622.125
] | [
-31.344839096069336,
-1.2750102281570435,
-20.3190975189209,
-13.305133819580078,
57.81205368041992,
-14.212628364562988,
-45.957794189453125,
-13.460664749145508,
11.376504898071289,
12.4544095993042,
11.799132347106934,
7.24833345413208,
15.939579010009766,
-7.203952789306641,
62.98319... |
[H:22][C:6]1=[C:8]([S:4][C:9](=[C:7]1[H:23])[N+:14](=[O:3])[O-:2])/[C:11](=[C:10](\[H:24])/[C:5](=[O:1])[N:12]2[C@@:18]3([C:20]([C@:21]([C:19]([C:16]2([H:29])[H:30])([H:34])[H:35])([C:17]([N:13]3[C:15]([H:26])([H:27])[H:28])([H:31])[H:32])[H:38])([H:36])[H:37])[H:33])/[H:25] | [
1.2215240001678467,
1.1182670593261719,
-1.8995410203933716,
-5.396100044250488,
5.601379871368408,
2.4260880947113037,
-4.394751071929932,
6.717907905578613,
0.8882740139961243,
-2.473331928253174,
4.778440952301025,
0.036959998309612274,
0.5976250171661377,
0.5447649955749512,
-1.01332... | [
-835658.1875
] | [
-2.480949878692627,
9.001378059387207,
7.562649726867676,
9.118005752563477,
-11.529375076293945,
-2.9616923332214355,
5.015563011169434,
-1.661980390548706,
-4.846882343292236,
2.4070425033569336,
-21.149438858032227,
12.07968807220459,
20.615915298461914,
-38.49159240722656,
-20.173982... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-4.2917351722717285,
-1.2077209949493408,
0.3192180097103119,
-3.7424368858337402,
-3.3356990814208984,
0.4336540102958679,
-2.263878107070923,
2.0403149127960205,
-2.305021047592163,
-1.800191044807434,
3.4447970390319824,
1.3078869581222534,
-1.0179580450057983,
-2.6242480278015137,
0.... | [
-1151152.375
] | [
44.9832878112793,
-31.245521545410156,
0.26834654808044434,
27.536314010620117,
53.87683868408203,
-3.4119913578033447,
15.738327980041504,
6.382437229156494,
3.991425037384033,
2.683042287826538,
0.0717623308300972,
0.9621609449386597,
-12.294836044311523,
-13.787888526916504,
-2.032422... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
3.3228020668029785,
2.975701093673706,
-2.5445549488067627,
2.028733968734741,
4.081326007843018,
-1.2275439500808716,
0.9901700019836426,
-0.6976680159568787,
5.040398120880127,
-4.635765075683594,
1.5531949996948242,
0.8884450197219849,
1.943310022354126,
0.6616880297660828,
-2.0871129... | [
-1151151
] | [
5.4504923820495605,
-5.9506964683532715,
-1.7112879753112793,
-1.6859540939331055,
-12.937651634216309,
10.352621078491211,
-4.195880889892578,
-5.3573317527771,
0.9703810811042786,
-0.33412405848503113,
-6.751045227050781,
-0.7152018547058105,
6.457547187805176,
30.666006088256836,
-6.9... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
0.23539899289608002,
3.920454978942871,
-3.2969970703125,
-1.7535320520401,
3.1131739616394043,
-2.8953449726104736,
-1.8617240190505981,
-3.904118061065674,
-2.256999969482422,
-3.823230028152466,
-1.3788690567016602,
3.6181259155273438,
1.3081330060958862,
2.2118239402770996,
-1.360697... | [
-1151152
] | [
-14.753045082092285,
-12.744144439697266,
10.500922203063965,
14.159534454345703,
-1.3290824890136719,
3.466949462890625,
11.79977035522461,
5.689537525177002,
15.880414962768555,
-3.4208624362945557,
10.565823554992676,
0.8222542405128479,
28.22316551208496,
43.34288787841797,
-34.12997... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
3.934148073196411,
0.990697979927063,
3.2023611068725586,
3.215240955352783,
2.635019063949585,
1.8958439826965332,
-5.142905235290527,
0.5565720200538635,
-1.013990044593811,
0.5125700235366821,
3.510248899459839,
-3.496040105819702,
1.9048490524291992,
-0.5383359789848328,
2.0439960956... | [
-1151114.625
] | [
-75.21246337890625,
25.39363670349121,
-63.9882698059082,
-9.677600860595703,
-26.360219955444336,
13.29551887512207,
-1.5742758512496948,
8.10908031463623,
3.0868072509765625,
10.243748664855957,
33.965415954589844,
-25.57281494140625,
83.57762145996094,
-60.82387924194336,
58.155876159... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-1.7327699661254883,
-3.511197090148926,
2.656459093093872,
-2.4547500610351562,
-2.0231471061706543,
4.005098819732666,
3.6135671138763428,
0.7509409785270691,
-2.5672810077667236,
-0.056001998484134674,
-3.390244960784912,
-3.0220038890838623,
-1.5162450075149536,
-0.0013000000035390258,... | [
-1151152.5
] | [
15.57569408416748,
-4.564488410949707,
-12.816211700439453,
3.918727159500122,
14.511085510253906,
7.145635604858398,
-5.278202056884766,
-4.682548999786377,
2.7250452041625977,
-13.90975570678711,
35.97171401977539,
-2.335289478302002,
-8.630711555480957,
-5.125426769256592,
24.11458396... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
3.3183679580688477,
-3.0222630500793457,
1.1375459432601929,
2.0763890743255615,
-3.8747150897979736,
2.8700029850006104,
-0.8435930013656616,
-2.22318696975708,
-3.730782985687256,
0.17765000462532043,
4.5393829345703125,
-2.983588933944702,
0.116566002368927,
-1.8375070095062256,
2.236... | [
-1151106
] | [
-89.88326263427734,
6.2521891593933105,
67.1222152709961,
11.076549530029297,
88.04090118408203,
-86.313232421875,
9.851679801940918,
-2.19393253326416,
-18.980579376220703,
4.302006721496582,
-24.351028442382812,
-6.8125810623168945,
27.096412658691406,
-64.83927917480469,
90.5193023681... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
4.218217849731445,
2.325968027114868,
1.5146290063858032,
4.208556175231934,
0.14325299859046936,
1.4501399993896484,
1.7733190059661865,
-2.732369899749756,
-3.67584490776062,
-2.3608241081237793,
-3.1420929431915283,
2.7413270473480225,
1.4319030046463013,
2.318734884262085,
0.64803397... | [
-1151110
] | [
6.361236095428467,
26.193675994873047,
5.589328289031982,
-33.72589874267578,
59.307186126708984,
-8.091979026794434,
-0.7351841330528259,
16.60326385498047,
16.31889533996582,
-0.7966488003730774,
-18.054616928100586,
36.89647674560547,
27.952041625976562,
31.689132690429688,
8.92099094... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-1.9198750257492065,
-4.736913204193115,
0.0817599967122078,
-0.6331160068511963,
-4.276275157928467,
1.797247052192688,
-1.445057988166809,
3.5598690509796143,
1.6441620588302612,
4.7519450187683105,
1.4586089849472046,
0.8360850214958191,
-1.3150650262832642,
-2.3255441188812256,
-1.09... | [
-1151152
] | [
8.3923978805542,
12.54139518737793,
11.142854690551758,
-24.971397399902344,
24.088504791259766,
-42.276458740234375,
3.9140727519989014,
-5.847424507141113,
8.652482986450195,
-9.431107521057129,
-9.750445365905762,
-3.5982494354248047,
-11.219805717468262,
-40.36933517456055,
-7.442577... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
4.920403003692627,
0.8338500261306763,
-1.0780069828033447,
4.67396879196167,
-0.5443090200424194,
0.5543689727783203,
-1.611124038696289,
-4.480889797210693,
1.9542210102081299,
-3.495805025100708,
0.9994720220565796,
2.494370937347412,
2.2282490730285645,
0.6434789896011353,
-1.6595380... | [
-1151155.375
] | [
-22.931398391723633,
-9.271577835083008,
11.269330024719238,
-0.2302567958831787,
-14.436779022216797,
25.053878784179688,
2.3754069805145264,
-15.02213191986084,
-0.19801431894302368,
-2.6284327507019043,
2.596071720123291,
-2.9356114864349365,
37.402015686035156,
3.694392204284668,
2.8... |
[H:22][C:6]1=[C:8]([S:4][C:9](=[C:7]1[H:23])[N+:14](=[O:3])[O-:2])/[C:11](=[C:10](\[H:24])/[C:5](=[O:1])[N:12]2[C@:18]3([C:20]([C@@:21]([C:19]([C:16]2([H:29])[H:30])([H:34])[H:35])([C:17]([N:13]3[C:15]([H:26])([H:27])[H:28])([H:31])[H:32])[H:38])([H:36])[H:37])[H:33])/[H:25] | [
-0.5555189847946167,
-2.250978946685791,
0.9664279818534851,
-4.9111328125,
5.58229923248291,
3.0396618843078613,
-5.101807117462158,
4.927542209625244,
0.9499469995498657,
-3.2997000217437744,
2.5897879600524902,
1.1180479526519775,
-0.45389699935913086,
-1.2392230033874512,
0.291382998... | [
-835663.8125
] | [
1.35793936252594,
3.5394623279571533,
11.218996047973633,
9.281584739685059,
-27.41352081298828,
-32.523502349853516,
14.229351997375488,
-5.049403667449951,
29.84965705871582,
1.7269610166549683,
-0.17395994067192078,
1.5025538206100464,
8.977737426757812,
-40.716590881347656,
-16.68968... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-3.2197160720825195,
-3.1574668884277344,
1.5238879919052124,
-4.11297607421875,
-1.6434400081634521,
2.8140509128570557,
0.6575400233268738,
-1.0876339673995972,
-5.053524017333984,
3.504591941833496,
-3.6508829593658447,
0.7824410200119019,
-2.3391590118408203,
0.270783007144928,
1.851... | [
-1151155.625
] | [
4.69913387298584,
25.45304298400879,
6.199429512023926,
17.190532684326172,
-3.540452480316162,
-15.765456199645996,
-2.4051640033721924,
3.6503236293792725,
10.852952003479004,
-10.39195442199707,
8.147292137145996,
6.313445091247559,
-10.805963516235352,
-13.295644760131836,
11.8198499... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-4.556049823760986,
-2.4418630599975586,
1.0601370334625244,
-5.13348913192749,
-0.4433700144290924,
1.838852047920227,
0.04637200012803078,
-1.5767329931259155,
-4.618505954742432,
5.062521934509277,
-1.8735949993133545,
0.2630380094051361,
-2.711474895477295,
0.6508020162582397,
1.3450... | [
-1151113.125
] | [
14.628718376159668,
48.044525146484375,
22.163471221923828,
-4.551277160644531,
-24.6618709564209,
5.327966213226318,
9.665600776672363,
9.617897033691406,
19.346336364746094,
10.389721870422363,
-17.041906356811523,
10.29445743560791,
-20.22075080871582,
-29.415321350097656,
33.45308685... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
3.994828939437866,
-1.5487409830093384,
3.00757098197937,
4.181693077087402,
0.5376920104026794,
2.3090929985046387,
0.14901399612426758,
4.789328098297119,
-1.0733449459075928,
-2.9814538955688477,
3.4987359046936035,
2.52144193649292,
1.8998850584030151,
-2.084995985031128,
1.228458046... | [
-1151113.375
] | [
9.060650825500488,
-10.716699600219727,
-0.6412256360054016,
-53.64439392089844,
-83.23348999023438,
-13.728986740112305,
-16.576791763305664,
20.7393856048584,
16.129051208496094,
26.768606185913086,
-5.5015869140625,
-15.322395324707031,
46.31993865966797,
-26.078149795532227,
20.44842... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
3.9702179431915283,
-0.9847599864006042,
-2.0138320922851562,
5.004068851470947,
0.4575609862804413,
-0.8174890279769897,
-1.903262972831726,
-4.274563789367676,
0.649832010269165,
-1.8249510526657104,
-0.613332986831665,
-4.860946178436279,
2.4745020866394043,
1.3730469942092896,
0.1507... | [
-1151113.125
] | [
-10.101318359375,
-68.07864379882812,
-66.05735778808594,
-45.01158142089844,
-6.138766765594482,
-18.759571075439453,
8.668914794921875,
-28.430253982543945,
-5.8965840339660645,
6.852797031402588,
15.910918235778809,
31.806821823120117,
48.0511360168457,
-5.941065311431885,
-1.95280420... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
3.676551103591919,
1.3041499853134155,
-2.92315411567688,
4.432498931884766,
2.4507100582122803,
-1.2234699726104736,
-2.79600191116333,
-4.077192783355713,
0.18356600403785706,
-4.411849021911621,
1.3859180212020874,
-1.4502480030059814,
2.4638168811798096,
1.5458790063858032,
0.3986220... | [
-1151122.375
] | [
-20.97823715209961,
9.334697723388672,
36.16796875,
-24.547836303710938,
-12.050891876220703,
-13.83432674407959,
11.337191581726074,
17.33707046508789,
-24.603410720825195,
12.115242958068848,
-2.147411584854126,
-9.184333801269531,
59.104087829589844,
20.27611541748047,
18.795738220214... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
4.174856185913086,
2.8877639770507812,
0.16221299767494202,
4.582483768463135,
0.7934420108795166,
0.7140229940414429,
-0.755840003490448,
-3.4030981063842773,
-3.433548927307129,
-0.5236769914627075,
-3.468791961669922,
3.9701669216156006,
1.4631600379943848,
2.463979959487915,
-0.13043... | [
-1151149.375
] | [
4.622802257537842,
-14.610941886901855,
7.151927471160889,
-45.90879821777344,
39.69448471069336,
-13.684558868408203,
7.0565009117126465,
7.161962032318115,
2.4993491172790527,
3.5043880939483643,
-2.0362799167633057,
-6.714383125305176,
27.48456573486328,
26.73198127746582,
-3.51764798... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-4.601632118225098,
-1.633998990058899,
1.0994329452514648,
-4.438543796539307,
-0.31545698642730713,
2.7295570373535156,
-0.8125140070915222,
-3.641400098800659,
-1.7001179456710815,
3.8860559463500977,
-2.017461061477661,
-2.0017449855804443,
-2.6588149070739746,
1.2536779642105103,
1.... | [
-1151123
] | [
-11.905607223510742,
-45.61399841308594,
-34.42192077636719,
-2.4399383068084717,
24.510169982910156,
41.71601104736328,
18.387712478637695,
14.875639915466309,
-24.95567512512207,
7.971301078796387,
-1.2956470251083374,
-12.023180961608887,
-12.483672142028809,
-34.69906997680664,
15.52... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-3.4207839965820312,
2.5026769638061523,
1.6865030527114868,
-4.612620830535889,
0.6380079984664917,
1.8146640062332153,
0.9304980039596558,
3.6715729236602783,
-2.7610158920288086,
5.055613994598389,
1.747460961341858,
1.599511981010437,
-2.552536964416504,
-0.8303959965705872,
1.089970... | [
-1151113.375
] | [
4.244590759277344,
-29.76925277709961,
-7.495527267456055,
47.27544403076172,
35.33018112182617,
-12.410112380981445,
-13.936867713928223,
18.653432846069336,
-32.405826568603516,
4.0781049728393555,
4.521276950836182,
7.6760687828063965,
-3.3942716121673584,
-19.598039627075195,
-4.8711... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-4.341461181640625,
-0.6626960039138794,
0.9907220005989075,
-3.847601890563965,
-2.7665181159973145,
1.145851969718933,
-1.9802360534667969,
2.414263963699341,
-2.3454930782318115,
-1.4960050582885742,
3.549280881881714,
1.4441909790039062,
-1.2500569820404053,
-2.480134963989258,
0.638... | [
-1151127.75
] | [
65.95557403564453,
-34.76300048828125,
-1.526930809020996,
1.1724485158920288,
-12.115821838378906,
7.883584976196289,
35.78892135620117,
1.4425655603408813,
8.273259162902832,
6.813889980316162,
-4.128316402435303,
2.2923319339752197,
-30.479257583618164,
6.466731548309326,
-7.249342441... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
3.6008079051971436,
-2.5673649311065674,
-3.185866117477417,
1.6780519485473633,
-3.3247199058532715,
-3.4731030464172363,
-4.127368927001953,
-1.8573379516601562,
2.62589693069458,
-4.447703838348389,
0.8145989775657654,
-2.6949400901794434,
2.8900179862976074,
-0.901187002658844,
-1.21... | [
-1151099.5
] | [
246.63734436035156,
-0.22158251702785492,
-47.48544692993164,
-4.636064529418945,
20.107839584350586,
6.682172775268555,
17.937360763549805,
17.82684326171875,
-1.4147449731826782,
-7.74880313873291,
1.9010809659957886,
4.516251564025879,
-9.776732444763184,
-1.9048246145248413,
-18.1342... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
1.6223959922790527,
1.5442620515823364,
4.482355117797852,
0.7989299893379211,
3.0695600509643555,
3.210200071334839,
-4.568759918212891,
1.5634340047836304,
-0.5013099908828735,
0.3553819954395294,
2.8746941089630127,
-4.581284046173096,
1.4018089771270752,
-0.3478800058364868,
2.437971... | [
-1151154.75
] | [
-0.8440994024276733,
-8.924149513244629,
-15.13364028930664,
0.06673207879066467,
-11.347420692443848,
-11.481346130371094,
18.192468643188477,
-7.277011394500732,
3.6516919136047363,
-0.7529287934303284,
7.592426776885986,
8.150672912597656,
6.843412399291992,
23.182703018188477,
21.697... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-3.6904358863830566,
2.9942409992218018,
1.9711300134658813,
-2.194991111755371,
2.47462797164917,
3.476116895675659,
0.23519599437713623,
-0.6805629730224609,
3.690221071243286,
4.416522979736328,
-2.0473670959472656,
1.7612340450286865,
-2.4996490478515625,
1.6309020519256592,
-0.00398... | [
-1151121.25
] | [
-14.234029769897461,
6.425460338592529,
-7.4235053062438965,
-13.236248016357422,
-6.349930763244629,
-76.81957244873047,
2.7947347164154053,
-18.421010971069336,
-8.16507625579834,
15.375760078430176,
-34.99520492553711,
28.792858123779297,
46.152164459228516,
0.271558940410614,
5.68274... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
5.0776591300964355,
-0.5754479765892029,
-1.213871955871582,
4.700879096984863,
0.22221499681472778,
0.8285790085792542,
-2.5898311138153076,
-3.2006421089172363,
2.5627849102020264,
-2.5671579837799072,
2.4669039249420166,
3.9282569885253906,
2.2835240364074707,
-0.27783501148223877,
-1... | [
-1151122.25
] | [
-21.86299705505371,
17.628408432006836,
13.26639175415039,
-35.90681076049805,
-20.83561134338379,
-91.05116271972656,
3.0748789310455322,
2.194716453552246,
-14.648626327514648,
1.4833043813705444,
4.073482513427734,
-23.520610809326172,
15.981877326965332,
-3.061915636062622,
-5.927064... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-3.358238935470581,
-1.0463980436325073,
3.038831949234009,
-3.258476972579956,
0.9744229912757874,
3.8868420124053955,
-2.360476016998291,
-2.3977389335632324,
-2.034018039703369,
3.1838619709014893,
-2.865381956100464,
-1.852905035018921,
-1.4024360179901123,
1.7341569662094116,
1.9618... | [
-1151152.25
] | [
17.906604766845703,
33.867408752441406,
-2.0295801162719727,
9.903700828552246,
-19.449264526367188,
-20.072237014770508,
3.8453259468078613,
-3.739832878112793,
-1.4575756788253784,
3.968627691268921,
3.8133063316345215,
11.892593383789062,
-14.959609031677246,
-6.672177314758301,
26.91... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-2.7237539291381836,
3.3234000205993652,
-2.3931760787963867,
-3.472917079925537,
4.165248870849609,
-0.4907270073890686,
1.7665170431137085,
-4.089216232299805,
-3.379586935043335,
4.517295837402344,
0.8938630223274231,
-0.21798400580883026,
-2.118016004562378,
1.9114019870758057,
0.837... | [
-1151104
] | [
14.306680679321289,
-11.558634757995605,
43.747894287109375,
64.86267852783203,
-74.2085952758789,
-36.62199783325195,
13.156360626220703,
-6.697519779205322,
-17.070049285888672,
-18.35741424560547,
-6.77147912979126,
-2.2369813919067383,
-38.58358383178711,
28.52472496032715,
26.156507... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-0.04136300086975098,
-3.2259440422058105,
3.5001819133758545,
-2.1314680576324463,
-2.6088600158691406,
3.6569108963012695,
2.6132450103759766,
3.9214210510253906,
0.8530750274658203,
2.8003599643707275,
-3.1429409980773926,
-2.706162929534912,
-1.982503056526184,
-1.1657789945602417,
1... | [
-1151127.625
] | [
-28.47032928466797,
26.155841827392578,
-29.738956451416016,
36.123779296875,
5.02771520614624,
-33.73558807373047,
10.188897132873535,
5.442484378814697,
9.854050636291504,
2.035081148147583,
15.592218399047852,
18.60149574279785,
-32.017478942871094,
-15.235273361206055,
18.24943542480... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
1.0385299921035767,
2.295428991317749,
3.621954917907715,
-0.617160975933075,
3.690048933029175,
3.1210930347442627,
2.1829209327697754,
-1.8810210227966309,
2.334520101547241,
4.3275580406188965,
0.6767269968986511,
-2.4365570545196533,
-1.5806410312652588,
1.8476059436798096,
1.3093149... | [
-1151154.625
] | [
-44.19438552856445,
25.608430862426758,
-37.115596771240234,
17.678743362426758,
-16.364673614501953,
-1.4538593292236328,
-5.3667378425598145,
-2.6022937297821045,
1.917772650718689,
-6.905867099761963,
2.415250539779663,
10.295567512512207,
6.659311294555664,
4.431636333465576,
4.21365... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
1.1921910047531128,
3.5679941177368164,
-3.4927330017089844,
-0.8602820038795471,
3.7919158935546875,
-2.74277400970459,
-2.22167706489563,
-3.5250799655914307,
1.742432951927185,
-2.5290050506591797,
1.3977760076522827,
4.00167179107666,
1.785094976425171,
1.6653929948806763,
-1.6037299... | [
-1151147.625
] | [
-25.481281280517578,
-10.14849853515625,
21.033220291137695,
37.88018798828125,
-29.866119384765625,
6.944935321807861,
-7.920432090759277,
-1.240319013595581,
-11.35513687133789,
3.229769706726074,
2.8682875633239746,
-7.173594951629639,
8.65594482421875,
18.471006393432617,
-16.2527580... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-1.6890599727630615,
-3.554563045501709,
-3.3837530612945557,
-3.293720006942749,
-2.8168790340423584,
-2.1795170307159424,
-3.0665409564971924,
2.1106019020080566,
3.20741605758667,
1.4151020050048828,
-1.5802650451660156,
2.5881330966949463,
0.05731699988245964,
-1.6794450283050537,
-2... | [
-1151112.25
] | [
4.012438774108887,
6.442953586578369,
14.794962882995605,
-34.1009521484375,
6.462814807891846,
27.571956634521484,
-21.5679931640625,
-4.454861640930176,
-0.9745017886161804,
28.54576301574707,
-24.592926025390625,
-27.081459045410156,
-36.64630126953125,
-82.24331665039062,
-47.7278099... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
4.350214004516602,
-2.1392569541931152,
1.9087920188903809,
4.337544918060303,
0.011358999647200108,
2.1007111072540283,
0.44557899236679077,
4.69415283203125,
-1.0366920232772827,
-2.6073520183563232,
2.7771239280700684,
2.951498031616211,
1.8920459747314453,
-2.18099308013916,
0.692768... | [
-1151148.75
] | [
2.083406925201416,
-1.751217007637024,
-10.759047508239746,
-16.04866600036621,
-9.768400192260742,
-24.1252498626709,
7.053524494171143,
2.7629013061523438,
6.477286338806152,
8.4169282913208,
-2.74584698677063,
-2.4007954597473145,
37.49534606933594,
-3.317054510116577,
10.348434448242... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-1.1334580183029175,
-3.5754330158233643,
2.91512393951416,
-2.5289950370788574,
-2.0551609992980957,
3.6462650299072266,
3.967012882232666,
-0.895205020904541,
-3.4728879928588867,
-0.3953149914741516,
-2.8443329334259033,
-2.874048948287964,
-1.1707409620285034,
-0.10019800066947937,
2... | [
-1151113.875
] | [
-23.511877059936523,
51.615840911865234,
-10.227059364318848,
-15.657475471496582,
3.2226133346557617,
7.981901168823242,
-7.083078861236572,
-10.875067710876465,
14.923333168029785,
-9.818122863769531,
18.065126419067383,
5.405909061431885,
-64.230224609375,
-4.745607376098633,
76.48844... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
2.0504651069641113,
3.1052889823913574,
-3.626358985900879,
1.3919620513916016,
3.99884295463562,
-1.796491026878357,
0.3838540017604828,
-0.476516991853714,
5.609272003173828,
-4.044649124145508,
1.985895037651062,
1.0308359861373901,
1.218911051750183,
0.5822200179100037,
-2.7270829677... | [
-1151117
] | [
31.08672332763672,
-1.5158884525299072,
-68.63818359375,
11.673137664794922,
-36.966041564941406,
-9.62236213684082,
19.0644588470459,
-0.6973540782928467,
15.865077018737793,
-5.062526226043701,
11.430038452148438,
4.43428897857666,
-8.540169715881348,
-5.5718159675598145,
-29.586555480... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-0.21966099739074707,
4.791966915130615,
0.4466100037097931,
-0.981224000453949,
5.037957191467285,
-1.562572956085205,
4.320717811584473,
-0.07877100259065628,
1.9804519414901733,
-0.9090160131454468,
-3.272768020629883,
2.8791708946228027,
-0.9950889945030212,
2.241581916809082,
-1.799... | [
-1151114.875
] | [
11.912406921386719,
4.402215957641602,
40.88316345214844,
12.34846305847168,
-52.27507781982422,
47.561668395996094,
-36.04933166503906,
-13.309869766235352,
-3.833416700363159,
-8.865418434143066,
26.984298706054688,
19.532197952270508,
6.722919940948486,
19.796178817749023,
-27.4593944... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
3.469007968902588,
-3.894063949584961,
-0.26017001271247864,
2.7670230865478516,
-3.376255989074707,
1.8097920417785645,
1.627437949180603,
1.505911946296692,
2.1065759658813477,
-4.1041579246521,
1.828495979309082,
2.7890748977661133,
1.7995179891586304,
-2.022895097732544,
-1.269325971... | [
-1151137.25
] | [
-16.203855514526367,
28.555112838745117,
48.124088287353516,
17.286630630493164,
-0.07992078363895416,
-36.322750091552734,
-13.096292495727539,
13.231096267700195,
6.697486400604248,
-2.548038959503174,
-6.9222941398620605,
-16.959257125854492,
41.072208404541016,
-25.102479934692383,
-... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
3.2427380084991455,
-3.236203908920288,
-2.691992998123169,
1.1426730155944824,
-3.9672389030456543,
-2.6739680767059326,
-3.2823150157928467,
-2.4062321186065674,
3.3278110027313232,
-3.3495700359344482,
2.2663779258728027,
-2.3820059299468994,
2.5756869316101074,
-1.196202039718628,
-1... | [
-1151153.875
] | [
-49.76029968261719,
2.202329397201538,
14.036154747009277,
37.90861892700195,
33.881351470947266,
13.166122436523438,
-1.2761166095733643,
12.792470932006836,
-4.339324951171875,
-7.353646278381348,
4.301403522491455,
-6.76594877243042,
33.97199249267578,
-20.170854568481445,
-29.3896121... |
[H:44][c:15]1[c:16]([c:18]([c:20]2[c:19]([c:17]1[H:46])[C:14](=[C:13]([N:21]2[H:48])[H:43])[C:36]([H:69])([H:70])[C@@:37]([H:71])([C:12](=[O:3])[N:23]([H:50])[C:28]([H:56])([H:57])[H:58])[N:26]([H:52])[C:11](=[O:2])[C:27]([H:53])([H:54])[H:55])[H:47])[H:45].[H:68][C@:35]1([C@@:34]([C@:33]([C@@:32]([O:7][C@@:31]1([H:64]... | [
0.2743380069732666,
-0.658598005771637,
1.9836959838867188,
-6.045729160308838,
4.819443225860596,
-3.075695037841797,
-4.751246929168701,
0.5186780095100403,
-1.738777995109558,
2.837739944458008,
2.929342031478882,
2.287384033203125,
2.516242027282715,
-6.953619003295898,
2.64857292175... | [
-1169926
] | [
-7.441861629486084,
11.25705623626709,
-1.0613062381744385,
-2.126673936843872,
1.2657039165496826,
3.122741222381592,
0.24755437672138214,
11.687792778015137,
0.3495444655418396,
-1.330259919166565,
21.922454833984375,
2.427177667617798,
-2.215118408203125,
5.837912082672119,
-1.8679147... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-2.453115940093994,
-2.8995299339294434,
-3.051453113555908,
-2.3921360969543457,
-1.1944520473480225,
-4.50480318069458,
4.0627241134643555,
0.565093994140625,
3.0956180095672607,
-0.5431230068206787,
-4.274774074554443,
2.660876989364624,
-1.34483802318573,
0.3485429883003235,
-2.68650... | [
-1151121.25
] | [
7.155008316040039,
16.338247299194336,
-6.351945400238037,
19.75726318359375,
-45.378787994384766,
85.16349029541016,
10.388068199157715,
-8.36998176574707,
16.76273536682129,
11.188668251037598,
15.502031326293945,
0.864205002784729,
-24.486703872680664,
7.482407569885254,
3.72003078460... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
0.21887199580669403,
-1.9926010370254517,
4.02972412109375,
-1.7717269659042358,
-1.3349299430847168,
4.489342212677002,
3.6430680751800537,
2.2888450622558594,
1.5937869548797607,
2.3261659145355225,
-3.1150429248809814,
-3.6724228858947754,
-2.0383338928222656,
-0.31062400341033936,
1.... | [
-1151150.875
] | [
7.766128063201904,
-0.3249991536140442,
-9.85493278503418,
-4.211550235748291,
4.738724708557129,
-11.561019897460938,
-20.178462982177734,
-3.747539520263672,
-18.174684524536133,
-0.7934660315513611,
-8.235159873962402,
-7.524412631988525,
-20.645587921142578,
-12.318363189697266,
26.6... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-2.6045711040496826,
4.028145790100098,
1.2235820293426514,
-1.9568560123443604,
2.749161958694458,
2.843590021133423,
-0.08519099652767181,
-2.0289270877838135,
3.854763984680176,
4.3924078941345215,
-1.6477110385894775,
0.25483301281929016,
-1.6359750032424927,
2.1661128997802734,
-0.5... | [
-1151154.625
] | [
-10.66197395324707,
21.023765563964844,
-10.450582504272461,
1.5390225648880005,
5.868273735046387,
-18.12392234802246,
-0.609956681728363,
-1.2069345712661743,
-20.19215202331543,
-5.530069351196289,
11.255348205566406,
-4.000244140625,
-27.77846908569336,
31.54651641845703,
-21.3616790... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
3.9356091022491455,
-1.2558209896087646,
2.3928890228271484,
2.7829840183258057,
-1.5049309730529785,
4.245756149291992,
-0.6157140135765076,
-1.7393020391464233,
-4.955963134765625,
1.845404028892517,
4.018694877624512,
-2.442692995071411,
0.3947409987449646,
-0.9160580039024353,
2.8644... | [
-1151153.25
] | [
-47.874237060546875,
-2.042156934738159,
17.025436401367188,
-3.458885908126831,
4.760349273681641,
-37.35274124145508,
-1.3073036670684814,
11.711091041564941,
11.751608848571777,
3.640933036804199,
10.501249313354492,
-1.4826960563659668,
17.459753036499023,
-4.186698913574219,
29.6019... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-2.8018739223480225,
2.2664589881896973,
2.6831140518188477,
-4.124975204467773,
0.5288640260696411,
2.6687610149383545,
1.0570789575576782,
3.7452309131622314,
-3.100529909133911,
4.097438812255859,
0.2827959954738617,
2.8464279174804688,
-2.4222240447998047,
-0.8417969942092896,
1.0217... | [
-1151155.75
] | [
0.23601752519607544,
-23.7222843170166,
-15.510554313659668,
31.041837692260742,
15.057751655578613,
-16.88033676147461,
-7.745183944702148,
-5.905691146850586,
-3.5772294998168945,
-13.218742370605469,
-1.056227445602417,
4.78736686706543,
-17.255775451660156,
19.189043045043945,
1.8767... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-2.6246860027313232,
-2.7085928916931152,
-3.115748882293701,
-3.4895999431610107,
-2.406981945037842,
-1.1793999671936035,
-2.9166669845581055,
0.7767320275306702,
2.3886868953704834,
0.07974500209093094,
-2.739773988723755,
2.223254919052124,
-0.5706490278244019,
-0.9187560081481934,
-... | [
-1151149.25
] | [
9.852269172668457,
16.61214828491211,
14.213471412658691,
-12.067343711853027,
4.857180118560791,
26.043094635009766,
0.19280146062374115,
9.051004409790039,
-5.309192180633545,
-9.728805541992188,
-0.7293499112129211,
8.592764854431152,
-11.109063148498535,
2.432142734527588,
-19.567253... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
2.887187957763672,
1.0701169967651367,
-3.42864990234375,
4.128028869628906,
2.229753017425537,
-2.0150721073150635,
-3.1366939544677734,
-3.6749250888824463,
-0.027652999386191368,
-4.634881019592285,
0.6874290108680725,
-1.669463038444519,
2.5814459323883057,
1.4995360374450684,
0.0262... | [
-1151150.125
] | [
0.3450075089931488,
12.145230293273926,
19.650936126708984,
-48.236385345458984,
-28.4931583404541,
-14.116762161254883,
-1.0937799215316772,
-3.8721954822540283,
-4.009217262268066,
-8.866499900817871,
5.324616432189941,
-9.145940780639648,
21.065372467041016,
11.737739562988281,
-8.054... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-0.5710989832878113,
-5.016691207885742,
1.4354050159454346,
0.23913200199604034,
-3.7202370166778564,
2.942322015762329,
-1.5169140100479126,
3.4743459224700928,
-0.13895900547504425,
4.535514831542969,
1.7465050220489502,
1.6921260356903076,
-0.5672140121459961,
-3.0578370094299316,
-0... | [
-1151120.625
] | [
-8.564169883728027,
11.902327537536621,
1.452643871307373,
2.2735414505004883,
16.554420471191406,
30.317340850830078,
9.06195068359375,
-4.501942157745361,
22.567230224609375,
-4.690375328063965,
-11.032607078552246,
1.5799487829208374,
4.501914024353027,
11.926551818847656,
-17.0277538... |
[H:44][c:15]1[c:16]([c:18]([c:20]2[c:19]([c:17]1[H:46])[C:14](=[C:13]([N:21]2[H:48])[H:43])[C:36]([H:69])([H:70])[C@@:37]([H:71])([C:12](=[O:3])[N:23]([H:50])[C:28]([H:56])([H:57])[H:58])[N:26]([H:52])[C:11](=[O:2])[C:27]([H:53])([H:54])[H:55])[H:47])[H:45].[H:68][C@:35]1([C@@:34]([C@:33]([C@@:32]([O:7][C@@:31]1([H:64]... | [
0.641539990901947,
0.09242600202560425,
-2.010622024536133,
-5.156242847442627,
1.8080459833145142,
4.710010051727295,
-1.7541769742965698,
4.241468906402588,
2.0794129371643066,
-2.1819779872894287,
-3.3357009887695312,
-2.2671010494232178,
7.214093208312988,
-0.31383201479911804,
-3.13... | [
-1169926.25
] | [
-12.148998260498047,
6.989914417266846,
0.18044757843017578,
6.310940742492676,
-1.4448375701904297,
-4.215580940246582,
-10.22033405303955,
-1.5697685480117798,
-0.8831888437271118,
-22.843013763427734,
-2.8082354068756104,
-0.765599250793457,
-6.216005325317383,
0.256156325340271,
1.61... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
2.438676118850708,
-4.395715236663818,
1.1101419925689697,
1.9822969436645508,
-3.127753973007202,
2.8154470920562744,
1.9546810388565063,
2.0844500064849854,
2.480393886566162,
-3.87746000289917,
2.282041072845459,
0.3334900140762329,
1.361387014389038,
-2.4620490074157715,
-0.594815015... | [
-1151158.25
] | [
-18.374202728271484,
29.527881622314453,
-0.5403549075126648,
-7.549563884735107,
2.0617122650146484,
-30.440031051635742,
-10.513503074645996,
6.872560024261475,
-0.6891268491744995,
0.845294713973999,
-8.718216896057129,
5.1447343826293945,
12.697784423828125,
-42.27345657348633,
-5.98... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-1.9569300413131714,
-3.031161069869995,
-3.185750961303711,
-2.4815750122070312,
-1.4092990159988403,
-4.48270320892334,
3.594680070877075,
0.3027609884738922,
4.165485858917236,
-1.6085729598999023,
-3.851634979248047,
2.5776619911193848,
-1.2252310514450073,
0.4600070118904114,
-2.785... | [
-1151148.375
] | [
4.971432685852051,
26.739160537719727,
14.517594337463379,
-5.950822353363037,
17.153310775756836,
-4.8561577796936035,
-12.685750961303711,
-5.469116687774658,
-8.694310188293457,
18.26823616027832,
3.079178810119629,
-2.512803316116333,
-23.39871597290039,
-11.198142051696777,
-22.7728... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-0.3870779871940613,
4.653553009033203,
-2.347193956375122,
-1.8697090148925781,
3.10162091255188,
-2.88687801361084,
-2.401089906692505,
-4.353283882141113,
-2.159919023513794,
-3.5765879154205322,
-0.8746430277824402,
2.8679540157318115,
1.0740389823913574,
2.6420040130615234,
-0.89346... | [
-1151117
] | [
-19.015161514282227,
-56.77545928955078,
12.019535064697266,
40.89778137207031,
14.20235538482666,
33.29674530029297,
-46.536460876464844,
-30.392667770385742,
-8.777395248413086,
15.1262788772583,
-0.6060588955879211,
-23.585201263427734,
14.84646987915039,
10.447672843933105,
5.6393971... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
0.38483598828315735,
3.462639093399048,
-3.852431058883667,
-1.1753050088882446,
3.8830530643463135,
-2.3460209369659424,
-1.3207709789276123,
-3.937983989715576,
0.36916300654411316,
-2.9370861053466797,
1.7244830131530762,
3.6852879524230957,
1.6190060377120972,
1.836864948272705,
-1.9... | [
-1151113.875
] | [
-8.64813232421875,
3.072049617767334,
52.34372329711914,
20.971120834350586,
8.642242431640625,
-12.205403327941895,
-7.926382541656494,
-0.9016105532646179,
11.663589477539062,
1.5693914890289307,
-7.726207256317139,
3.353729486465454,
-32.46868133544922,
-14.06421184539795,
-0.57282149... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
3.5130510330200195,
-2.465425968170166,
-1.7230459451675415,
4.935918807983398,
-1.0018110275268555,
-0.8702750205993652,
-3.3459091186523438,
-3.7932820320129395,
0.7767239809036255,
-3.3065249919891357,
0.5318530201911926,
-4.1136369705200195,
2.9518330097198486,
0.3119710087776184,
0.... | [
-1151152.75
] | [
12.336069107055664,
39.613258361816406,
33.490509033203125,
-18.736482620239258,
-16.694149017333984,
-1.7017918825149536,
-10.696483612060547,
-5.719424724578857,
13.636556625366211,
-3.516162157058716,
-5.418982982635498,
22.971689224243164,
24.24226951599121,
12.37814712524414,
7.5323... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-3.121941089630127,
1.9720280170440674,
-2.885251045227051,
-4.45891809463501,
2.184109926223755,
-1.1461360454559326,
1.6755919456481934,
-3.810072898864746,
-2.903014898300171,
4.689452171325684,
2.3448519706726074,
-0.835532009601593,
-2.673495054244995,
0.9575390219688416,
0.50079202... | [
-1151156.5
] | [
-7.1819167137146,
-6.283403396606445,
45.08208084106445,
18.561429977416992,
-6.631840705871582,
-15.393688201904297,
-5.7836594581604,
13.956527709960938,
11.24670124053955,
-9.76713752746582,
-2.5843629837036133,
8.729995727539062,
-9.697113037109375,
6.601497650146484,
-18.53285980224... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:1])[O-:2])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-0.35008499026298523,
5.072922229766846,
0.0796699970960617,
-0.7299389839172363,
5.055398941040039,
-2.100385904312134,
3.752779006958008,
-1.7284400463104248,
2.425693988800049,
-1.9118859767913818,
-2.9271130561828613,
2.647902011871338,
-0.5500879883766174,
2.3329830169677734,
-2.164... | [
-1151155.875
] | [
-7.521597385406494,
-24.028547286987305,
-38.23629379272461,
7.548775672912598,
-23.19759178161621,
44.8284912109375,
-5.352121353149414,
-7.577754497528076,
-1.6325186491012573,
8.113039016723633,
-3.0097715854644775,
-1.631034016609192,
2.7185420989990234,
37.60559844970703,
3.22476315... |
[H:24][c:10]1[c:9]([c:11]([c:12]2[c:13]([c:14]1[N:15]([C:20]([H:32])([H:33])[C:18]([H:28])([H:29])[Cl:3])[C:21]([H:34])([H:35])[C:19]([H:30])([H:31])[Cl:4])[C:7](=[C:8]([O:5]2)[N+:16](=[O:2])[O-:1])[H:22])[O:6][C:17]([H:25])([H:26])[H:27])[H:23] | [
-0.05235999822616577,
2.863018035888672,
3.5815439224243164,
-1.5751190185546875,
4.04025411605835,
2.4913039207458496,
1.8948390483856201,
-3.7252070903778076,
2.7048099040985107,
4.739806175231934,
-1.162302017211914,
-1.3766579627990723,
-1.3418649435043335,
2.4277799129486084,
0.3639... | [
-1151116.875
] | [
-34.7806396484375,
8.4622220993042,
-61.80195236206055,
24.307682037353516,
-19.83802032470703,
-3.6136200428009033,
-6.330073833465576,
10.108987808227539,
7.536999225616455,
-1.5493546724319458,
-13.58555793762207,
1.9158954620361328,
-64.82667541503906,
60.755615234375,
-35.1271400451... |
[H:33][c:12]1[c:13]([c:15]([c:17]([c:16]([c:14]1[H:35])[H:37])[C:5]#[C:6][C@:25]2([C@:26]([C@:27]([C@:28]([N:19]2[H:39])([H:55])[C:23]([H:47])([H:48])[H:49])([H:54])[O:8][H:32])([H:53])[O:7][H:31])[H:52])[H:36])[H:34].[H:58][C@@:30]([C:11](=[O:3])[N:18]([H:38])[C:22]([H:44])([H:45])[H:46])([C:29]([H:56])([H:57])[C:24](... | [
4.826653003692627,
-4.766816139221191,
-2.7468619346618652,
0.354092001914978,
-3.7207069396972656,
-0.9534329771995544,
3.5997650623321533,
-0.976265013217926,
-4.04921293258667,
-0.23464399576187134,
-1.7012959718704224,
-0.26875001192092896,
-1.2334970235824585,
3.6571669578552246,
2.... | [
-899107.875
] | [
8.30391788482666,
4.0822577476501465,
-6.331258773803711,
2.068530797958374,
1.0587899684906006,
-7.335010051727295,
-7.452425003051758,
-8.312430381774902,
-6.787752151489258,
-3.258202314376831,
1.5258777141571045,
7.501981735229492,
-16.178800582885742,
-14.691169738769531,
-21.163093... |
[H:33][c:12]1[c:13]([c:15]([c:17]([c:16]([c:14]1[H:35])[H:37])[C:5]#[C:6][C@:25]2([C@:26]([C@:27]([C@:28]([N:19]2[H:39])([H:55])[C:23]([H:47])([H:48])[H:49])([H:54])[O:8][H:32])([H:53])[O:7][H:31])[H:52])[H:36])[H:34].[H:58][C@@:30]([C:11](=[O:3])[N:18]([H:38])[C:22]([H:44])([H:45])[H:46])([C:29]([H:56])([H:57])[C:24](... | [
-5.625514984130859,
-4.231634140014648,
2.017184019088745,
-1.0691109895706177,
-3.811582088470459,
0.2139129936695099,
-3.7982630729675293,
-0.9764569997787476,
3.8375909328460693,
-0.23666200041770935,
-1.8637950420379639,
-0.4011569917201996,
1.8910959959030151,
3.7086379528045654,
-1... | [
-899087.0625
] | [
-8.798331260681152,
3.9484851360321045,
8.289586067199707,
-9.197491645812988,
-17.430776596069336,
11.35789966583252,
5.878863334655762,
-9.316414833068848,
5.340395927429199,
4.706504821777344,
8.574671745300293,
11.5310640335083,
11.476295471191406,
-17.387792587280273,
17.11746597290... |
[H:33][c:12]1[c:13]([c:15]([c:17]([c:16]([c:14]1[H:35])[H:37])[C:5]#[C:6][C@:25]2([C@:26]([C@:27]([C@:28]([N:19]2[H:39])([H:55])[C:23]([H:47])([H:48])[H:49])([H:54])[O:8][H:32])([H:53])[O:7][H:31])[H:52])[H:36])[H:34].[H:58][C@@:30]([C:11](=[O:3])[N:18]([H:38])[C:22]([H:44])([H:45])[H:46])([C:29]([H:56])([H:57])[C:24](... | [
-5.694691181182861,
-1.9463709592819214,
3.9819540977478027,
-1.2805579900741577,
0.8737760186195374,
-0.7067130208015442,
-1.959578037261963,
-2.2063701152801514,
3.9867660999298096,
0.5592380166053772,
-0.31231799721717834,
-0.4130589962005615,
3.959134101867676,
1.2204649448394775,
-1... | [
-899086.5
] | [
7.739110469818115,
-1.3385227918624878,
-0.6981616020202637,
-13.324997901916504,
-5.230337619781494,
8.033853530883789,
-3.679300308227539,
-0.15007276833057404,
-12.374465942382812,
10.282633781433105,
-15.694160461425781,
7.284355163574219,
-15.094921112060547,
-15.194777488708496,
-2... |
[H:33][c:14]1[c:13]([c:17]2[c:16]([c:15]([c:18]1[C:28]([H:54])([H:55])[C:26]([H:49])([H:50])[H:51])[H:34])[C:12](=[C:11]([N:19]2[H:35])[C:23]([H:41])([H:42])[H:43])[C:24]([H:44])([H:45])[C:8](=[O:2])[O:6][H:31])[H:32].[H:58][C@@:30]([C:10](=[O:4])[N:20]([H:36])[C:25]([H:46])([H:47])[H:48])([C:29]([H:56])([H:57])[C:27](... | [
4.558880805969238,
-1.3347289562225342,
5.529359817504883,
-4.347177982330322,
2.720634937286377,
-7.114133834838867,
2.235671043395996,
1.9044079780578613,
2.086724042892456,
1.2942709922790527,
1.375195026397705,
6.7502617835998535,
2.6079299449920654,
-0.06436699628829956,
1.126819014... | [
-899153.9375
] | [
6.346582889556885,
8.32868480682373,
8.302242279052734,
7.687534332275391,
5.677061080932617,
27.583154678344727,
-13.34397029876709,
2.414917469024658,
8.935279846191406,
4.368023872375488,
-4.742749214172363,
-9.986715316772461,
-4.508497714996338,
-15.847729682922363,
-3.6969096660614... |
[H:33][c:12]1[c:13]([c:15]([c:17]([c:16]([c:14]1[H:35])[H:37])[C:5]#[C:6][C@:25]2([C@:26]([C@:27]([C@:28]([N:19]2[H:39])([H:55])[C:23]([H:47])([H:48])[H:49])([H:54])[O:8][H:32])([H:53])[O:7][H:31])[H:52])[H:36])[H:34].[H:58][C@@:30]([C:11](=[O:3])[N:18]([H:38])[C:22]([H:44])([H:45])[H:46])([C:29]([H:56])([H:57])[C:24](... | [
6.807647228240967,
-0.4133960008621216,
-3.7633860111236572,
1.70523202419281,
0.443589985370636,
1.014193058013916,
1.8827329874038696,
-1.6595770120620728,
-4.365396022796631,
-0.3456000089645386,
-0.10317199677228928,
0.3961910009384155,
-3.538862943649292,
1.675842046737671,
2.365525... | [
-899093.75
] | [
11.584762573242188,
5.803097248077393,
-0.4363430142402649,
14.281845092773438,
-5.742661952972412,
-6.173131942749023,
-0.23356997966766357,
6.605266094207764,
4.987043857574463,
-10.991596221923828,
-10.112863540649414,
-9.156543731689453,
10.919234275817871,
-18.548707962036133,
18.67... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
-0.3565019965171814,
-0.19662000238895416,
-2.8463211059570312,
-0.6134750247001648,
1.31591796875,
-2.6690449714660645,
0.041175998747348785,
-0.8473680019378662,
-1.6727479696273804,
-0.5413339734077454,
1.8391679525375366,
-1.4053319692611694,
1.7824039459228516,
0.6969389915466309,
3... | [
-456636.53125
] | [
-2.022963285446167,
55.75230407714844,
41.07707595825195,
3.339315891265869,
-80.10934448242188,
0.8562754392623901,
-23.100818634033203,
26.34145164489746,
-3.368462324142456,
23.851978302001953,
-38.15033721923828,
15.99985408782959,
26.235437393188477,
10.12612533569336,
-16.577941894... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
2.7732410430908203,
-1.442046046257019,
-1.5670260190963745,
2.2184619903564453,
-0.44155898690223694,
-2.5071349143981934,
2.3711860179901123,
-1.3334579467773438,
-0.2148759961128235,
1.3508570194244385,
0.46841201186180115,
-1.9401530027389526,
-1.4716800451278687,
2.021915912628174,
... | [
-456659.21875
] | [
-21.54387855529785,
27.45997428894043,
6.469590663909912,
12.664856910705566,
-24.949514389038086,
27.988571166992188,
-17.589176177978516,
25.844974517822266,
-41.60427474975586,
7.20391845703125,
-26.95326805114746,
39.720611572265625,
-11.593672752380371,
-0.7738099098205566,
-1.34990... |
[H:33][c:12]1[c:13]([c:15]([c:17]([c:16]([c:14]1[H:35])[H:37])[C:5]#[C:6][C@:25]2([C@:26]([C@:27]([C@:28]([N:19]2[H:39])([H:55])[C:23]([H:47])([H:48])[H:49])([H:54])[O:8][H:32])([H:53])[O:7][H:31])[H:52])[H:36])[H:34].[H:58][C@@:30]([C:11](=[O:3])[N:18]([H:38])[C:22]([H:44])([H:45])[H:46])([C:29]([H:56])([H:57])[C:24](... | [
6.797897815704346,
0.5374730229377747,
2.8322970867156982,
2.888284921646118,
2.4614880084991455,
0.5254319906234741,
3.2668941020965576,
-1.060155987739563,
4.412862777709961,
1.0393840074539185,
1.3469070196151733,
0.04228299856185913,
-3.501579999923706,
-2.1117870807647705,
-1.986204... | [
-899107.5625
] | [
3.3724026679992676,
-7.375535488128662,
8.107087135314941,
0.7160058617591858,
-0.8796052932739258,
7.601186275482178,
0.1908911019563675,
12.27578067779541,
4.189866065979004,
-3.122931957244873,
-0.18107487261295319,
-7.439274311065674,
-0.6030647158622742,
23.61431884765625,
17.002206... |
[H:33][c:12]1[c:13]([c:15]([c:17]([c:16]([c:14]1[H:35])[H:37])[C:5]#[C:6][C@:25]2([C@:26]([C@:27]([C@:28]([N:19]2[H:39])([H:55])[C:23]([H:47])([H:48])[H:49])([H:54])[O:8][H:32])([H:53])[O:7][H:31])[H:52])[H:36])[H:34].[H:58][C@@:30]([C:11](=[O:3])[N:18]([H:38])[C:22]([H:44])([H:45])[H:46])([C:29]([H:56])([H:57])[C:24](... | [
-0.9990019798278809,
6.429368019104004,
-3.0968990325927734,
1.9206980466842651,
3.183587074279785,
-0.8117560148239136,
-1.870995044708252,
2.578986883163452,
-4.414831161499023,
1.1803719997406006,
1.216742992401123,
-0.12710599601268768,
-1.3642029762268066,
-3.5501959323883057,
2.191... | [
-899107.875
] | [
-8.01033878326416,
1.2605313062667847,
-8.519244194030762,
-1.0634822845458984,
0.8445583581924438,
-7.932788372039795,
11.763416290283203,
2.20015811920166,
-5.662130832672119,
0.3612153232097626,
-3.3855831623077393,
7.925652980804443,
21.37491798400879,
0.6583773493766785,
-15.9807176... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
-0.7370060086250305,
-2.1043989658355713,
-1.521172046661377,
0.4510830044746399,
-2.7633349895477295,
-0.8091840147972107,
-0.9196799993515015,
-0.7405909895896912,
-1.262181043624878,
1.1918669939041138,
-1.9238159656524658,
-0.010936000384390354,
1.2114930152893066,
3.4483189582824707,
... | [
-456656.71875
] | [
41.83690643310547,
-15.846291542053223,
22.44011878967285,
-49.32218551635742,
29.12270164489746,
-31.433338165283203,
7.197412967681885,
-29.011821746826172,
1.6577718257904053,
-36.59769058227539,
37.29574966430664,
-2.8012211322784424,
14.671369552612305,
6.042731761932373,
4.07088708... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
-1.159546971321106,
-1.5837910175323486,
-1.8584070205688477,
-2.23022198677063,
-1.3073949813842773,
-0.8493109941482544,
0.010142000392079353,
-0.8216239809989929,
-1.774703025817871,
-1.9327850341796875,
-0.3310689926147461,
0.0974150002002716,
2.7724978923797607,
2.2276999950408936,
... | [
-456655.0625
] | [
-13.305164337158203,
26.425933837890625,
24.913820266723633,
39.23322296142578,
4.994496822357178,
-25.908946990966797,
-23.26759910583496,
-0.8025648593902588,
52.44425582885742,
51.87141036987305,
-17.84206199645996,
-26.076696395874023,
0.7458743453025818,
1.67420494556427,
-2.9433097... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
0.9992449879646301,
-3.0430479049682617,
-0.23313799500465393,
-0.1970209926366806,
-3.0188019275665283,
0.6805260181427002,
1.5461809635162354,
-1.7936489582061768,
-0.4532569944858551,
-0.5814290046691895,
-1.776278018951416,
1.1711020469665527,
0.5159379839897156,
4.064772129058838,
0... | [
-456657.90625
] | [
-41.37812805175781,
20.704191207885742,
46.6248893737793,
30.395193099975586,
1.3162744045257568,
-19.030960083007812,
-1.7146912813186646,
10.913528442382812,
0.5443060994148254,
26.069557189941406,
9.297440528869629,
-24.018878936767578,
-1.6881052255630493,
-18.393220901489258,
6.0364... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
-1.5316239595413208,
3.45727801322937,
0.656665027141571,
-0.44650599360466003,
3.8280560970306396,
1.5982969999313354,
-1.503190040588379,
2.1519548892974854,
0.19667300581932068,
0.5549139976501465,
2.861268997192383,
1.7555969953536987,
2.0846149921417236,
-2.5605790615081787,
-0.1153... | [
-456660.5625
] | [
31.456785202026367,
-7.383768558502197,
43.063323974609375,
-7.526523590087891,
-20.414091110229492,
-29.066659927368164,
41.0191535949707,
5.988554954528809,
2.2913739681243896,
-33.739322662353516,
-6.304101943969727,
-23.96014404296875,
-26.10748863220215,
-1.3363527059555054,
9.57994... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
2.9248650074005127,
0.6034860014915466,
3.2334229946136475,
2.2737679481506348,
1.9571839570999146,
3.339867115020752,
2.408329963684082,
-0.23453600704669952,
2.248505115509033,
1.2250319719314575,
2.1794519424438477,
2.476393938064575,
-1.4830479621887207,
-0.16166800260543823,
-2.2055... | [
-456659.96875
] | [
-17.22429084777832,
29.72186851501465,
-11.745728492736816,
15.51093864440918,
-61.65931701660156,
-14.572367668151855,
-8.775430679321289,
18.605632781982422,
-1.6585071086883545,
9.693486213684082,
-36.93400955200195,
-22.397123336791992,
-4.488214015960693,
-15.50101089477539,
-32.877... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
0.04712900146842003,
3.186223030090332,
-1.8242499828338623,
0.30630698800086975,
2.054563045501709,
-2.7911629676818848,
-0.1072700023651123,
2.8703930377960205,
-0.464819997549057,
0.5080140233039856,
0.8311539888381958,
-2.1510379314422607,
0.9682040214538574,
-1.4965029954910278,
3.3... | [
-456658
] | [
-9.019852638244629,
-25.86714744567871,
-24.45538330078125,
-4.933788776397705,
21.210378646850586,
67.18717193603516,
29.06473159790039,
-38.9315185546875,
-45.4043083190918,
-2.460624933242798,
17.90740203857422,
21.70335578918457,
17.22805404663086,
21.889514923095703,
7.1468558311462... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
2.3117170333862305,
1.7200989723205566,
-2.2817819118499756,
2.133202075958252,
2.979914903640747,
-1.510599970817566,
1.8789949417114258,
0.5671799778938293,
-1.7085440158843994,
1.510462999343872,
2.81618595123291,
-0.2719019949436188,
-1.336006999015808,
-1.2019109725952148,
2.9057679... | [
-456662.25
] | [
4.457879543304443,
63.4051628112793,
7.444791793823242,
-8.201397895812988,
-55.51812744140625,
0.9548515677452087,
-17.236572265625,
6.6848015785217285,
29.449922561645508,
2.9662363529205322,
-29.10645294189453,
-16.90821647644043,
2.2533576488494873,
-4.157158851623535,
6.515531539916... |
[H:33][c:12]1[c:13]([c:15]([c:17]([c:16]([c:14]1[H:35])[H:37])[C:5]#[C:6][C@:25]2([C@:26]([C@:27]([C@:28]([N:19]2[H:39])([H:55])[C:23]([H:47])([H:48])[H:49])([H:54])[O:8][H:32])([H:53])[O:7][H:31])[H:52])[H:36])[H:34].[H:58][C@@:30]([C:11](=[O:3])[N:18]([H:38])[C:22]([H:44])([H:45])[H:46])([C:29]([H:56])([H:57])[C:24](... | [
5.192983150482178,
-3.7807788848876953,
4.490608215332031,
0.8364650011062622,
-1.7462519407272339,
-0.6854360103607178,
2.4439380168914795,
0.47559401392936707,
4.429984092712402,
-0.1606149971485138,
0.2127549946308136,
-0.4592039883136749,
-3.653907060623169,
0.9600160121917725,
-2.54... | [
-899093.125
] | [
3.944307565689087,
-11.060208320617676,
1.9253299236297607,
13.865499496459961,
-4.991597652435303,
8.116185188293457,
-4.569446563720703,
-5.655801773071289,
-4.185492992401123,
0.30062222480773926,
17.09869956970215,
6.024941921234131,
21.038780212402344,
0.6360732316970825,
-17.541109... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
-1.153831958770752,
3.4120240211486816,
-0.48925501108169556,
-2.057086944580078,
2.4404959678649902,
-1.2393440008163452,
-0.06815599650144577,
2.901902914047241,
0.23905399441719055,
-1.80029296875,
1.0835520029067993,
-1.0641419887542725,
2.8225669860839844,
-1.743589997291565,
1.8998... | [
-456628
] | [
-18.671096801757812,
-23.42205047607422,
-5.955992698669434,
31.480173110961914,
47.1365966796875,
34.21638870239258,
-81.05440521240234,
-47.20509719848633,
-53.504051208496094,
50.633602142333984,
52.382537841796875,
39.214195251464844,
-25.935867309570312,
26.284555435180664,
-11.2338... |
[H:32][C:11]1=[C:15]([C:23]([C:16](=[C:12]([C:14]2=[C:18]([C:24]([C:17](=[C:13]12)[H:36])([H:46])[H:47])[C:26]([H:51])([H:52])[C@@:28]([H:55])([C:9](=[O:3])[O:6][H:31])[N:20]([H:38])[H:39])[H:33])[H:35])([H:44])[H:45])[H:34].[H:58][C@@:30]([C:10](=[O:4])[N:19]([H:37])[C:25]([H:48])([H:49])[H:50])([C:29]([H:56])([H:57])... | [
-1.6271049976348877,
1.427791953086853,
2.1703479290008545,
-1.9175469875335693,
-2.5773348808288574,
-3.6710309982299805,
-1.6968950033187866,
-2.124948024749756,
1.4608529806137085,
-4.828138828277588,
2.078049898147583,
-0.5134720206260681,
-1.0983049869537354,
-3.3583550453186035,
-1... | [
-899108.0625
] | [
8.950508117675781,
3.8440072536468506,
5.711213111877441,
3.6464731693267822,
9.366111755371094,
9.78490161895752,
24.983522415161133,
-18.172948837280273,
-2.3989219665527344,
5.640697002410889,
-0.6365522742271423,
-7.169345855712891,
2.716928243637085,
-9.27780818939209,
14.0348825454... |
[H:33][c:12]1[c:13]([c:15]([c:17]([c:16]([c:14]1[H:35])[H:37])[C:5]#[C:6][C@:25]2([C@:26]([C@:27]([C@:28]([N:19]2[H:39])([H:55])[C:23]([H:47])([H:48])[H:49])([H:54])[O:8][H:32])([H:53])[O:7][H:31])[H:52])[H:36])[H:34].[H:58][C@@:30]([C:11](=[O:3])[N:18]([H:38])[C:22]([H:44])([H:45])[H:46])([C:29]([H:56])([H:57])[C:24](... | [
-5.387009143829346,
2.3876919746398926,
-4.516435146331787,
-1.757262945175171,
0.12547600269317627,
0.5511509776115417,
-0.6976479887962341,
1.5533859729766846,
-5.110702037811279,
0.3033739924430847,
-0.48868799209594727,
0.026998000219464302,
1.594081997871399,
-3.498055934906006,
2.0... | [
-899090.75
] | [
-7.575265407562256,
-4.262745380401611,
-6.407714366912842,
-9.236701965332031,
10.525286674499512,
-6.562268257141113,
-9.198410034179688,
-1.341133952140808,
5.624631404876709,
14.60090446472168,
-0.7275949120521545,
-7.170656204223633,
-0.04002383351325989,
23.438739776611328,
19.4489... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
-0.4820539951324463,
-2.5867810249328613,
-0.8127530217170715,
-1.8470849990844727,
-1.9912680387496948,
-0.6591929793357849,
0.6402900218963623,
-1.7576160430908203,
-0.5730159878730774,
-1.8060319423675537,
-0.5940070152282715,
-0.3996579945087433,
2.1024980545043945,
3.115596055984497,
... | [
-456640.5625
] | [
-32.508792877197266,
17.850757598876953,
0.08072950690984726,
33.468223571777344,
21.187036514282227,
-25.161428451538086,
-63.68190002441406,
-4.344256401062012,
13.743568420410156,
76.86600494384766,
-49.889347076416016,
14.380452156066895,
51.82906723022461,
17.99494743347168,
35.3921... |
[H:32][C:11]1=[C:15]([C:23]([C:16](=[C:12]([C:14]2=[C:18]([C:24]([C:17](=[C:13]12)[H:36])([H:46])[H:47])[C:26]([H:51])([H:52])[C@@:28]([H:55])([C:9](=[O:3])[O:6][H:31])[N:20]([H:38])[H:39])[H:33])[H:35])([H:44])[H:45])[H:34].[H:58][C@@:30]([C:10](=[O:4])[N:19]([H:37])[C:25]([H:48])([H:49])[H:50])([C:29]([H:56])([H:57])... | [
1.754804015159607,
-0.7838010191917419,
2.5451109409332275,
2.2687439918518066,
1.7079299688339233,
-4.150424957275391,
1.136484980583191,
4.529098987579346,
1.1590059995651245,
4.936359882354736,
-1.7626609802246094,
-0.1932619959115982,
0.8236309885978699,
2.8681039810180664,
-2.927656... | [
-899100.4375
] | [
-2.85732364654541,
7.543918132781982,
9.34678840637207,
5.95896053314209,
-16.51496696472168,
4.705999374389648,
10.95190143585205,
-38.29918670654297,
-1.9315743446350098,
-9.397958755493164,
-4.6324381828308105,
-8.810754776000977,
-7.978339195251465,
-3.3681480884552,
15.0601501464843... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
3.07122802734375,
2.9919750690460205,
-0.0777679979801178,
1.97701895236969,
3.477839946746826,
-0.8633340001106262,
2.8732199668884277,
1.8699640035629272,
0.7018619775772095,
0.8616809844970703,
2.72861909866333,
-0.8912240266799927,
-1.5161720514297485,
-2.2212018966674805,
1.47417294... | [
-456641.125
] | [
48.54924011230469,
37.795074462890625,
30.2736759185791,
42.298946380615234,
-6.146011829376221,
9.118852615356445,
-49.23725509643555,
-7.915736198425293,
-25.72296142578125,
-15.704483032226562,
-55.00226974487305,
32.746273040771484,
29.891029357910156,
-12.428324699401855,
10.9550676... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
-1.5091389417648315,
2.3459959030151367,
-1.839460015296936,
-0.695339024066925,
1.4355729818344116,
-2.7002499103546143,
-1.2431880235671997,
2.273552894592285,
-0.4853209853172302,
0.24775999784469604,
0.6594669818878174,
-2.079133987426758,
2.1426351070404053,
-0.9050890207290649,
3.2... | [
-456658.8125
] | [
50.0551872253418,
-43.96919250488281,
-11.084495544433594,
-20.571653366088867,
29.0030460357666,
24.938447952270508,
10.862944602966309,
-18.69243049621582,
-1.2267259359359741,
-9.544647216796875,
2.337587594985962,
46.18741226196289,
27.49070930480957,
33.69234848022461,
-8.2570924758... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
-2.433774948120117,
2.393259048461914,
1.3808239698410034,
-1.354071021080017,
3.0088651180267334,
2.257396936416626,
-1.9877870082855225,
1.3422919511795044,
0.5388000011444092,
-0.06509300321340561,
2.3387460708618164,
2.272584915161133,
3.017364025115967,
-1.5425889492034912,
-0.64863... | [
-456633.09375
] | [
112.66099548339844,
-19.562185287475586,
3.391268014907837,
4.522407054901123,
-29.873424530029297,
-14.127087593078613,
34.044334411621094,
28.016849517822266,
31.529434204101562,
-132.37501525878906,
-25.23468589782715,
-96.64868927001953,
-28.921062469482422,
15.257091522216797,
23.11... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
-0.8164730072021484,
-0.5352630019187927,
-2.701047897338867,
-0.9747830033302307,
-1.696936011314392,
-1.7303249835968018,
-0.10973399877548218,
0.567300021648407,
-2.23458194732666,
-0.4072420001029968,
-1.475214958190918,
-0.5122969746589661,
1.682865023612976,
2.1100070476531982,
3.4... | [
-456637.875
] | [
33.44888687133789,
-8.990427017211914,
77.10359954833984,
-6.107385158538818,
60.57645034790039,
-60.87782669067383,
15.73629093170166,
4.412275314331055,
32.446834564208984,
-11.524971008300781,
10.691251754760742,
-21.756134033203125,
38.623634338378906,
-49.57775115966797,
-62.2411880... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
3.928957939147949,
-0.6781539916992188,
0.512362003326416,
3.2216529846191406,
-1.7504600286483765,
-0.21299099922180176,
3.1617820262908936,
0.37679100036621094,
0.945294976234436,
1.8517470359802246,
-1.522523045539856,
-0.41078299283981323,
-2.5033700466156006,
2.2854208946228027,
0.8... | [
-456660.8125
] | [
-1.422980546951294,
-38.07429122924805,
-17.117328643798828,
-7.742530345916748,
37.172157287597656,
21.378284454345703,
-20.098188400268555,
-0.8475276231765747,
-4.492603778839111,
23.60219383239746,
21.24519157409668,
23.226707458496094,
17.721843719482422,
-12.231626510620117,
21.812... |
[H:51][C@@:28]([C:17](=[O:5])[N:18]([H:35])[C:21]([H:40])([H:41])[H:42])([C:27]([H:49])([H:50])[C:22]([H:43])([H:44])[C:14](=[O:2])[O-:6])[N:19]([H:36])[C:13](=[O:1])[C:20]([H:37])([H:38])[H:39].[H:45][C@@:23]([C:15](=[O:3])[O:7][H:29])([C@@:25]([H:47])([C@:26]([H:48])([C@:24]([H:46])([C:16](=[O:4])[O:8][H:30])[O:10][H... | [
6.873988151550293,
3.0545129776000977,
-1.5456949472427368,
1.4432469606399536,
-0.4733929932117462,
1.413403034210205,
-1.6082279682159424,
-1.272001028060913,
-0.41945600509643555,
-8.2539644241333,
-2.6465609073638916,
-0.5589569807052612,
3.6043899059295654,
4.480888843536377,
0.0137... | [
-978819.625
] | [
-5.859803199768066,
-0.2511746883392334,
-1.0174012184143066,
7.124003887176514,
17.13306999206543,
-6.002955913543701,
1.1777337789535522,
-23.519166946411133,
7.661033630371094,
0.5025296211242676,
-11.777894973754883,
30.947826385498047,
0.46298128366470337,
-12.103181838989258,
-10.5... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
3.528254985809326,
1.9786250591278076,
-0.8258280158042908,
2.5117430686950684,
3.048090934753418,
-1.1277190446853638,
3.0431270599365234,
0.8471670150756836,
-0.18809500336647034,
1.2206310033798218,
2.7945990562438965,
-0.7461209893226624,
-1.988765001296997,
-1.3933249711990356,
2.04... | [
-456658.6875
] | [
-35.13469314575195,
25.638385772705078,
-7.7863359451293945,
30.075389862060547,
-42.66190719604492,
11.553359031677246,
-22.18303871154785,
23.894750595092773,
-7.540541172027588,
19.246416091918945,
-56.703948974609375,
25.908466339111328,
2.775787591934204,
-24.10262107849121,
-17.652... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
-2.2003750801086426,
0.948477029800415,
-1.6973479986190796,
-1.2245429754257202,
1.8895349502563477,
-2.3352530002593994,
-1.767846941947937,
0.32113900780677795,
-0.5598180294036865,
-0.0015800000401213765,
1.9960319995880127,
-1.6619590520858765,
2.650531053543091,
-0.4130609929561615,
... | [
-456663.0625
] | [
21.330909729003906,
37.815555572509766,
-29.785865783691406,
-8.630223274230957,
-34.733436584472656,
43.915191650390625,
38.224510192871094,
12.399670600891113,
-1.6636701822280884,
-16.803504943847656,
-22.12035369873047,
7.8156561851501465,
-0.09763339161872864,
-28.818178176879883,
-... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
-2.8297278881073,
-0.10977700352668762,
-0.6461020112037659,
-2.071286916732788,
-1.285282015800476,
-1.1550639867782593,
-2.0920190811157227,
0.8017690181732178,
0.08890800178050995,
-0.6854680180549622,
-1.3310699462890625,
-0.8512139916419983,
3.495884895324707,
1.7363879680633545,
1.... | [
-456660.5625
] | [
51.132511138916016,
-30.704259872436523,
-2.5998592376708984,
-2.7887344360351562,
31.667802810668945,
19.52716827392578,
36.103145599365234,
-31.549713134765625,
-15.823094367980957,
-40.204383850097656,
39.59236526489258,
11.042512893676758,
-3.635228157043457,
-6.445884704589844,
6.39... |
[H:51][C@@:28]([C:17](=[O:5])[N:18]([H:35])[C:21]([H:40])([H:41])[H:42])([C:27]([H:49])([H:50])[C:22]([H:43])([H:44])[C:14](=[O:2])[O-:6])[N:19]([H:36])[C:13](=[O:1])[C:20]([H:37])([H:38])[H:39].[H:45][C@@:23]([C:15](=[O:3])[O:7][H:29])([C@@:25]([H:47])([C@:26]([H:48])([C@:24]([H:46])([C:16](=[O:4])[O:8][H:30])[O:10][H... | [
-0.2087080031633377,
3.7507619857788086,
7.575693130493164,
0.9563009738922119,
1.5451979637145996,
0.7492510080337524,
0.03986300155520439,
-0.4133090078830719,
-2.0014209747314453,
-0.9670689702033997,
-3.9338669776916504,
-7.853693962097168,
-1.0410890579223633,
-0.6675000190734863,
5... | [
-978817.875
] | [
5.581438064575195,
9.060213088989258,
5.276854038238525,
-3.0353922843933105,
-6.1269073486328125,
18.275535583496094,
-2.1146841049194336,
19.34317398071289,
-16.101903915405273,
30.959558486938477,
8.745692253112793,
-9.453254699707031,
3.623335361480713,
2.4493656158447266,
-5.5443167... |
[H:16][c:5]1[c:6]([c:8]([c:10]([c:9]([c:7]1[H:18])[H:20])[P:11]2[C:3](=[C:1]([C:2](=[C:4]2[H:15])[H:13])[H:12])[H:14])[H:19])[H:17] | [
2.993030071258545,
2.7829771041870117,
1.7989389896392822,
2.8072121143341064,
3.246634006500244,
0.3710620105266571,
2.177640914916992,
1.7446869611740112,
2.1999828815460205,
1.9180749654769897,
2.4799420833587646,
-0.3727419972419739,
-1.8414740562438965,
-1.926859974861145,
-0.115345... | [
-456662.3125
] | [
-29.61347770690918,
12.336406707763672,
-67.70568084716797,
6.261641502380371,
-27.085430145263672,
48.45771408081055,
-7.8427414894104,
-2.482052803039551,
-22.82464599609375,
2.7633283138275146,
-3.04770827293396,
21.568904876708984,
0.5945220589637756,
12.407898902893066,
11.353946685... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.