smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:26][c:12]1[c:11]([c:14]([c:13]([c:16]2[c:15]1[N:17]([C:9](=[O:2])[C:22]2([H:34])[H:35])[H:28])[H:27])[O:7][C:20]([F:4])([F:5])[F:6])[H:25].[H:31][C:21]([H:32])([H:33])[C:8](=[O:1])[N:19]([H:30])[C:24]([H:39])([H:40])[C:10](=[O:3])[N:18]([H:29])[C:23]([H:36])([H:37])[H:38] | [
-4.478439807891846,
-0.5402439832687378,
1.3709700107574463,
2.552431106567383,
5.7592949867248535,
-1.2765239477157593,
-0.9646070003509521,
-3.3744540214538574,
1.2855240106582642,
3.35261607170105,
-1.4697599411010742,
0.5775970220565796,
1.5563329458236694,
-2.068326950073242,
-0.585... | [
-820776.5625
] | [
-0.02285788580775261,
-6.001376152038574,
-5.567446231842041,
0.5262531638145447,
-18.52898406982422,
2.901698112487793,
-2.670147657394409,
1.5728161334991455,
-5.342348098754883,
-15.10084056854248,
-13.068841934204102,
-26.47149085998535,
35.64256286621094,
1.7890220880508423,
5.82221... |
[H:26][c:12]1[c:11]([c:14]([c:13]([c:16]2[c:15]1[N:17]([C:9](=[O:2])[C:22]2([H:34])[H:35])[H:28])[H:27])[O:7][C:20]([F:4])([F:5])[F:6])[H:25].[H:31][C:21]([H:32])([H:33])[C:8](=[O:1])[N:19]([H:30])[C:24]([H:39])([H:40])[C:10](=[O:3])[N:18]([H:29])[C:23]([H:36])([H:37])[H:38] | [
-1.5241639614105225,
3.7249341011047363,
-3.60762095451355,
-5.1679911613464355,
-3.18723201751709,
1.0941920280456543,
2.7571160793304443,
2.0205650329589844,
-0.6444889903068542,
2.4726710319519043,
-2.644202947616577,
0.5155289769172668,
2.186933994293213,
-0.7214699983596802,
1.59056... | [
-820772.8125
] | [
-5.835978984832764,
-0.7677218914031982,
-3.5764968395233154,
19.27424430847168,
1.924145221710205,
-0.4682510793209076,
-6.697547912597656,
-0.6560614109039307,
1.174903154373169,
2.713376760482788,
19.54646873474121,
25.29228401184082,
9.325081825256348,
-37.42646789550781,
-0.17382001... |
[H:33][C:12]1=[N:4][c:16]2[c:15]([n:6][c:13]([n:5][c:14]2[N:17]([H:34])[H:35])[Cl:3])[N:19]1[C@:26]3([C:27]([C:28]([C@@:29]([O:8]3)([H:56])[C:24]([H:47])([H:48])[O:7][H:32])([H:54])[H:55])([H:52])[H:53])[H:51].[H:59][C@@:31]([C:11](=[O:2])[N:18]([H:36])[C:23]([H:44])([H:45])[H:46])([C:30]([H:57])([H:58])[C:25]([H:49])(... | [
2.232064962387085,
-3.4222419261932373,
2.681802988052368,
5.607163906097412,
-1.1884150505065918,
2.5881779193878174,
0.07243900001049042,
-2.631757974624634,
-1.864380955696106,
-4.28584623336792,
0.7026309967041016,
0.03689400106668472,
-2.2436649799346924,
-2.362683057785034,
-0.6067... | [
-1409015.375
] | [
4.1044230461120605,
8.860306739807129,
1.4098060131072998,
-8.15473747253418,
-2.0024449825286865,
-11.225687980651855,
-9.062067985534668,
4.82308292388916,
0.7928399443626404,
7.245240688323975,
0.42239776253700256,
-5.3671183586120605,
43.57186508178711,
-7.185207366943359,
-26.630268... |
[H:33][C:14]1=[N:5][C:15]2=[C:16]([N:21]1[C@:26]3([C@:28]([C@:29]([C@@:27]([O:7]3)([H:50])[C:25]([H:47])([H:48])[O:6][H:30])([H:52])[O:9][H:32])([H:51])[O:8][H:31])[H:49])[N:4]=[C:13]([N:18]([C:10]2=[O:1])[H:36])[N:17]([H:34])[H:35].[H:39][C:22]([H:40])([H:41])[C:11](=[O:2])[N:20]([H:38])[C:24]([H:45])([H:46])[C:12](=[... | [
-3.451775074005127,
-1.6855870485305786,
-4.794899940490723,
-1.6969809532165527,
-1.979293942451477,
4.9065351486206055,
1.6672500371932983,
-0.29238900542259216,
2.7231290340423584,
-2.3686869144439697,
1.4568519592285156,
-2.5658750534057617,
-0.3979940116405487,
-1.0119340419769287,
... | [
-938404.4375
] | [
5.7681989669799805,
-0.21185286343097687,
1.4212136268615723,
5.33096981048584,
7.319467544555664,
1.6558804512023926,
3.406330108642578,
-4.729066371917725,
6.6287407875061035,
35.38054275512695,
-5.405195236206055,
-5.954030990600586,
-11.09555435180664,
6.233017921447754,
2.5901427268... |
[H:32][c:10]1[n:4][c:11]2[c:13]([c:12]([n:5]1)[N:17]3[C:26]([C@:27]([O:6][C:23]([C:24]3([H:52])[H:53])([H:50])[H:51])([H:58])[C:25]([H:54])([H:55])[N:16]([H:35])[H:36])([H:56])[H:57])[N:14]([C:9](=[N:3]2)[H:31])[H:33].[H:62][C@@:30]([C:8](=[O:2])[N:15]([H:34])[C:20]([H:41])([H:42])[H:43])([C:29]([H:60])([H:61])[C:28]([... | [
0.843841016292572,
2.2345800399780273,
5.0602240562438965,
2.1502809524536133,
5.094688892364502,
0.621982991695404,
-3.382067918777466,
0.30412399768829346,
-3.6801419258117676,
-1.1382390260696411,
0.29851600527763367,
-4.449713230133057,
0.2406570017337799,
-1.4771840572357178,
-3.740... | [
-882911.4375
] | [
-4.518635272979736,
-2.767765522003174,
6.1861958503723145,
-3.079519033432007,
-6.011673927307129,
-0.5253863334655762,
-12.387396812438965,
-1.3071542978286743,
4.646127223968506,
33.98640823364258,
14.000454902648926,
-21.493247985839844,
3.0637643337249756,
-5.562971115112305,
1.7957... |
[H:33][c:13]1[n:5][c:15]2[c:16]([c:14]([n:4]1)[N:17]([H:34])[H:35])[N:18]([C:10](=[O:1])[N:21]2[C@:26]3([C@:28]([C@:29]([C@@:27]([O:7]3)([H:50])[C:25]([H:47])([H:48])[O:6][H:30])([H:52])[O:9][H:32])([H:51])[O:8][H:31])[H:49])[H:36].[H:39][C:22]([H:40])([H:41])[C:11](=[O:2])[N:20]([H:38])[C:24]([H:45])([H:46])[C:12](=[O... | [
0.2211879938840866,
-0.21290899813175201,
-2.0038909912109375,
2.0695409774780273,
3.6944780349731445,
1.2552720308303833,
-1.6894899606704712,
2.419893980026245,
-0.9311360120773315,
-4.7254958152771,
-2.6432950496673584,
-0.44477900862693787,
-2.5385050773620605,
-3.5176329612731934,
-... | [
-938416.1875
] | [
7.886893272399902,
-13.668283462524414,
8.610861778259277,
0.684281587600708,
-1.7554336786270142,
-9.213647842407227,
-0.7996038794517517,
-3.7172086238861084,
-6.15398645401001,
9.131577491760254,
-40.23300552368164,
25.829923629760742,
5.900631427764893,
-17.90542984008789,
8.99214839... |
[H:33][C:14]1=[N:5][C:15]2=[C:16]([N:21]1[C@:26]3([C@:28]([C@:29]([C@@:27]([O:7]3)([H:50])[C:25]([H:47])([H:48])[O:6][H:30])([H:52])[O:9][H:32])([H:51])[O:8][H:31])[H:49])[N:4]=[C:13]([N:18]([C:10]2=[O:1])[H:36])[N:17]([H:34])[H:35].[H:39][C:22]([H:40])([H:41])[C:11](=[O:2])[N:20]([H:38])[C:24]([H:45])([H:46])[C:12](=[... | [
1.9691050052642822,
1.8137739896774292,
5.725724220275879,
-5.565878868103027,
1.8047239780426025,
-0.08973000198602676,
-0.9977719783782959,
0.4454509913921356,
-3.0596671104431152,
0.7474300265312195,
-1.2315850257873535,
3.4238109588623047,
3.5180389881134033,
1.058459997177124,
3.057... | [
-938392.4375
] | [
5.777141094207764,
-2.380861759185791,
-2.8579578399658203,
-2.154900074005127,
3.664750337600708,
4.449750900268555,
-6.973276138305664,
1.6406201124191284,
-7.481557369232178,
23.30849266052246,
6.1647562980651855,
-23.682674407958984,
-9.421454429626465,
-4.799190998077393,
7.51176834... |
[H:36][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[O:5][P:33](=[S:4])([O:6][C:29]([H:59])([H:60])[C:27]([H:53])([H:54])[H:55])[O:7][C:30]([H:61])([H:62])[C:28]([H:56])([H:57])[H:58])[H:37])[H:39])[S@@:23](=[O:3])[C:26]([H:50])([H:51])[H:52])[H:38].[H:34][C:10]1=[C:11]([N:22]([C:12](=[N+:19]1[H:40])[H:35])[H:43])[C:31]([H... | [
-0.8638259768486023,
6.898534774780273,
2.1322760581970215,
-4.942989826202393,
4.2519330978393555,
2.1817049980163574,
1.5361779928207397,
1.1786739826202393,
-0.4609900116920471,
0.4099229872226715,
-5.364109992980957,
-2.1257259845733643,
2.3036201000213623,
-5.217716217041016,
0.2002... | [
-1624861
] | [
-3.590843915939331,
-3.140700340270996,
-8.376442909240723,
10.324125289916992,
2.19682240486145,
2.8309319019317627,
-12.026934623718262,
32.9503288269043,
31.235029220581055,
19.38766098022461,
-11.414517402648926,
22.66460418701172,
-5.9503350257873535,
-48.70615768432617,
-7.64121961... |
[H:36][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[O:5][P:33](=[S:4])([O:6][C:29]([H:59])([H:60])[C:27]([H:53])([H:54])[H:55])[O:7][C:30]([H:61])([H:62])[C:28]([H:56])([H:57])[H:58])[H:37])[H:39])[S@@:23](=[O:3])[C:26]([H:50])([H:51])[H:52])[H:38].[H:34][C:10]1=[C:11]([N:22]([C:12](=[N+:19]1[H:40])[H:35])[H:43])[C:31]([H... | [
1.1545519828796387,
6.896031856536865,
2.4449880123138428,
-3.5888099670410156,
4.882668972015381,
2.1097519397735596,
1.702707052230835,
0.8915370106697083,
-0.7175700068473816,
-1.1925649642944336,
-5.449700832366943,
-3.127192974090576,
0.11607000231742859,
-5.395121097564697,
-0.4783... | [
-1624860
] | [
-6.923435211181641,
-2.976231813430786,
-6.101859092712402,
8.816689491271973,
-4.59100341796875,
-6.524868965148926,
3.2953550815582275,
31.08989143371582,
35.08555603027344,
11.19196605682373,
-12.236021041870117,
21.17240333557129,
9.008999824523926,
-48.37501525878906,
-13.6706371307... |
[H:32][c:10]1[n:4][c:11]2[c:13]([c:12]([n:5]1)[N:17]3[C:26]([C@:27]([O:6][C:23]([C:24]3([H:52])[H:53])([H:50])[H:51])([H:58])[C:25]([H:54])([H:55])[N:16]([H:35])[H:36])([H:56])[H:57])[N:14]([C:9](=[N:3]2)[H:31])[H:33].[H:62][C@@:30]([C:8](=[O:2])[N:15]([H:34])[C:20]([H:41])([H:42])[H:43])([C:29]([H:60])([H:61])[C:28]([... | [
2.059340000152588,
-4.287117004394531,
-3.0335209369659424,
2.6149580478668213,
-2.089818000793457,
-0.06398399919271469,
-2.999687910079956,
4.703110218048096,
0.46202701330184937,
-0.7526339888572693,
4.691431999206543,
-0.3014979958534241,
0.6237559914588928,
2.920902967453003,
0.4266... | [
-882907.3125
] | [
-0.9871699213981628,
9.310651779174805,
6.128746509552002,
-1.0402603149414062,
8.399162292480469,
-9.246049880981445,
-12.351591110229492,
-0.14607299864292145,
5.034708023071289,
35.67154312133789,
14.813469886779785,
-21.0861873626709,
4.876306056976318,
-3.6727688312530518,
2.3621282... |
[H:36][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[O:5][P:33](=[S:4])([O:6][C:29]([H:59])([H:60])[C:27]([H:53])([H:54])[H:55])[O:7][C:30]([H:61])([H:62])[C:28]([H:56])([H:57])[H:58])[H:37])[H:39])[S@@:23](=[O:3])[C:26]([H:50])([H:51])[H:52])[H:38].[H:34][C:10]1=[C:11]([N:22]([C:12](=[N+:19]1[H:40])[H:35])[H:43])[C:31]([H... | [
-8.135663986206055,
-2.512165069580078,
-6.2396979331970215,
-3.8256990909576416,
0.41043901443481445,
-4.278742790222168,
-0.43527400493621826,
-0.699292004108429,
1.5987730026245117,
8.249091148376465,
3.062541961669922,
1.5116989612579346,
5.613141059875488,
1.7675689458847046,
1.2849... | [
-1624847.25
] | [
2.7277333736419678,
2.383512258529663,
-0.6761764883995056,
9.169987678527832,
-11.939866065979004,
4.404181957244873,
-18.953773498535156,
-9.692557334899902,
-24.73963737487793,
-23.126934051513672,
-22.02379035949707,
7.295924186706543,
21.233823776245117,
-18.871917724609375,
43.3430... |
[H:36][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[O:5][P:33](=[S:4])([O:6][C:29]([H:59])([H:60])[C:27]([H:53])([H:54])[H:55])[O:7][C:30]([H:61])([H:62])[C:28]([H:56])([H:57])[H:58])[H:37])[H:39])[S@@:23](=[O:3])[C:26]([H:50])([H:51])[H:52])[H:38].[H:34][C:10]1=[C:11]([N:22]([C:12](=[N+:19]1[H:40])[H:35])[H:43])[C:31]([H... | [
-6.372478008270264,
-2.697299003601074,
-2.6158080101013184,
-5.658078193664551,
2.1530160903930664,
-2.6678340435028076,
-0.012749000452458858,
-2.637468099594116,
0.3645949959754944,
4.622427940368652,
2.699035882949829,
2.7318100929260254,
5.357234001159668,
0.991989016532898,
0.43952... | [
-1624864.375
] | [
-1.0922609567642212,
2.5848052501678467,
9.248818397521973,
5.501743793487549,
-9.754499435424805,
-3.639533758163452,
-21.64154815673828,
-17.6472110748291,
-33.62012481689453,
20.916704177856445,
-18.457378387451172,
-14.145170211791992,
43.65019607543945,
10.475173950195312,
12.002799... |
[H:33][c:13]1[n:5][c:15]2[c:16]([c:14]([n:4]1)[N:17]([H:34])[H:35])[N:18]([C:10](=[O:1])[N:21]2[C@:26]3([C@:28]([C@:29]([C@@:27]([O:7]3)([H:50])[C:25]([H:47])([H:48])[O:6][H:30])([H:52])[O:9][H:32])([H:51])[O:8][H:31])[H:49])[H:36].[H:39][C:22]([H:40])([H:41])[C:11](=[O:2])[N:20]([H:38])[C:24]([H:45])([H:46])[C:12](=[O... | [
-1.52395498752594,
-0.5586240291595459,
-3.1842238903045654,
3.336440086364746,
4.312236785888672,
4.607618808746338,
1.5070509910583496,
1.188446044921875,
2.4666550159454346,
-6.44028902053833,
-2.983491897583008,
-1.5380810499191284,
-4.247929096221924,
-3.834671974182129,
-1.23258495... | [
-938400.0625
] | [
5.596248626708984,
-17.321020126342773,
11.227177619934082,
-0.9151408076286316,
-9.040514945983887,
-7.292187690734863,
15.958239555358887,
-2.9637486934661865,
13.229523658752441,
9.872314453125,
-39.7462158203125,
28.883947372436523,
6.177565574645996,
-16.103124618530273,
9.767688751... |
[H:36][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[O:5][P:33](=[S:4])([O:6][C:29]([H:59])([H:60])[C:27]([H:53])([H:54])[H:55])[O:7][C:30]([H:61])([H:62])[C:28]([H:56])([H:57])[H:58])[H:37])[H:39])[S@@:23](=[O:3])[C:26]([H:50])([H:51])[H:52])[H:38].[H:34][C:10]1=[C:11]([N:22]([C:12](=[N+:19]1[H:40])[H:35])[H:43])[C:31]([H... | [
-6.4066619873046875,
-5.078869819641113,
-6.663074970245361,
-3.3521969318389893,
-1.1125129461288452,
-4.232687950134277,
-0.7683939933776855,
-0.642441987991333,
1.8059959411621094,
3.908416986465454,
4.796456813812256,
4.445644855499268,
4.558014869689941,
3.1377758979797363,
2.093074... | [
-1624847
] | [
1.927480936050415,
2.2739884853363037,
-0.5247293710708618,
10.881610870361328,
-9.38467025756836,
6.708916664123535,
-11.89181137084961,
-19.027719497680664,
-26.30504035949707,
20.124855041503906,
-18.12506103515625,
-14.822088241577148,
43.878379821777344,
8.98293685913086,
13.8296012... |
[H:50][C@@:29]([C:15](=[O:6])[N:19]([H:34])[C:24]([H:40])([H:41])[H:42])([C:28]([H:48])([H:49])[C:27]([H:46])([H:47])[C:14](=[O:5])[N:17]([H:31])[H:32])[N:22]([H:36])[C:12](=[O:3])[C:23]([H:37])([H:38])[H:39].[H:43][C:25]([H:44])([H:45])[N:20]1[C:16]2=[N:7][C:10](=[O:1])[N:18]([C:13](=[O:4])[C@@:26]2([N:21]([C:11]1=[O:... | [
-0.6588039994239807,
-0.9658910036087036,
2.3666999340057373,
5.139700889587402,
-3.9406731128692627,
3.830591917037964,
-1.6341170072555542,
2.5701229572296143,
0.867156982421875,
3.0021018981933594,
-1.3252639770507812,
-0.09020700305700302,
0.2197750061750412,
0.20177599787712097,
-1.... | [
-960908.5625
] | [
7.237030029296875,
7.870169639587402,
4.702561855316162,
-13.486380577087402,
18.133108139038086,
11.416244506835938,
1.492188572883606,
1.7051466703414917,
3.081076145172119,
14.097532272338867,
-1.1502629518508911,
19.944528579711914,
-27.951501846313477,
-3.332637310028076,
12.4618072... |
[H:40][c:19]1[c:17]([n:4][c:16]([n:5][c:18]1[H:39])[N:22]2[C:28]([C@@:30]3([C@:29]([C:27]2([H:53])[H:54])([N:3]=[C:11]([S:8][C:26]3([H:51])[H:52])[N:20]([H:41])[H:42])[C:15]4=[C:14]([C:13](=[C:12]([S:7]4)[H:35])[H:36])[H:37])[H:57])([H:55])[H:56])[H:38].[H:61][C@@:32]([C:10](=[O:2])[N:21]([H:43])[C:25]([H:48])([H:49])[... | [
1.7029000520706177,
2.5610930919647217,
-1.286573052406311,
5.489566802978516,
0.801675021648407,
-3.496095895767212,
-1.676421046257019,
0.9874560236930847,
1.08291494846344,
-6.426877021789551,
-0.6781569719314575,
1.0316660404205322,
-6.093780994415283,
0.9842410087585449,
2.662198066... | [
-1394988.125
] | [
-7.459333896636963,
9.411072731018066,
11.770291328430176,
-2.012948989868164,
-5.896769046783447,
6.276480674743652,
-1.2131826877593994,
-40.413089752197266,
14.161181449890137,
-4.631290435791016,
-18.260101318359375,
-20.17595863342285,
3.9879565238952637,
20.08199691772461,
18.30483... |
[H:47][C@:32]1([C:31]([C:29]([C:28]([N:21]1[C:17](=[O:1])[C:22]([H:35])([H:36])[H:37])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[C:19](=[O:3])[N:20]([H:34])[C:23]([H:38])([H:39])[H:40].[H:33][O:15][C:18](=[O:2])[C@@:27]([C:24]([F:4])([F:5])[F:6])([O:16][C:26]([C:30]([C:25]([F:7])([F:8])[F:9])([F:13])[F:14])([F:10])[... | [
4.402017116546631,
-1.0283390283584595,
2.614680051803589,
-2.846398115158081,
-3.126396894454956,
-0.08258599787950516,
1.5891690254211426,
2.3083460330963135,
-0.648177981376648,
-5.676016807556152,
-0.30105000734329224,
-2.657073974609375,
-4.707228183746338,
0.4749720096588135,
-0.83... | [
-1334568.875
] | [
-12.26557445526123,
0.9273998141288757,
3.747474431991577,
-33.73857116699219,
38.29779052734375,
-3.7249460220336914,
-9.476125717163086,
-9.033721923828125,
-4.589176177978516,
10.741026878356934,
-8.62960433959961,
27.77896499633789,
-9.326380729675293,
-30.653179168701172,
-13.089825... |
[H:40][c:19]1[c:17]([n:4][c:16]([n:5][c:18]1[H:39])[N:22]2[C:28]([C@@:30]3([C@:29]([C:27]2([H:53])[H:54])([N:3]=[C:11]([S:8][C:26]3([H:51])[H:52])[N:20]([H:41])[H:42])[C:15]4=[C:14]([C:13](=[C:12]([S:7]4)[H:35])[H:36])[H:37])[H:57])([H:55])[H:56])[H:38].[H:61][C@@:32]([C:10](=[O:2])[N:21]([H:43])[C:25]([H:48])([H:49])[... | [
2.954448938369751,
-2.4890339374542236,
3.6123440265655518,
5.66551399230957,
-1.072026014328003,
3.095197916030884,
-1.4401750564575195,
-0.9192079901695251,
-1.0512839555740356,
-6.314896106719971,
0.5945770144462585,
-1.2409019470214844,
-5.918059825897217,
-1.1080260276794434,
-2.815... | [
-1394985.5
] | [
1.809362530708313,
8.577064514160156,
-4.804769039154053,
-7.787791728973389,
14.475074768066406,
-6.0687994956970215,
0.13668011128902435,
31.598604202270508,
-4.075127124786377,
-5.110298156738281,
19.461700439453125,
18.766582489013672,
3.772674322128296,
-21.3174991607666,
-17.813566... |
[H:36][c:16]1[c:15]([c:18]([c:20]([c:17]([c:19]1[N:22]([H:40])/[C:14](=[N:7]\[H:32])/[N:21]([H:38])[H:39])[H:37])[C@:29]([H:53])([C:12](=[O:3])[O:8][H:33])[C:27]([H:49])([H:50])[S:9][H:34])[Cl:6])[H:35].[H:56][C@@:31]([C:13](=[O:4])[N:23]([H:41])[C:26]([H:46])([H:47])[H:48])([C:30]([H:54])([H:55])[C:28]([H:51])([H:52])... | [
-2.4272561073303223,
0.9609100222587585,
-5.527464866638184,
-2.7400319576263428,
2.292762041091919,
0.5845699906349182,
0.9979329705238342,
-3.4414560794830322,
4.21743106842041,
-3.6368789672851562,
4.455924987792969,
-3.425623893737793,
-0.9237160086631775,
2.033402919769287,
1.818272... | [
-1433665.875
] | [
4.181451797485352,
-2.9715821743011475,
-10.463091850280762,
-6.64755392074585,
4.260522365570068,
-13.310218811035156,
17.815074920654297,
25.963558197021484,
11.276021003723145,
-0.6692287921905518,
-6.225320816040039,
6.654167175292969,
14.367345809936523,
-2.2646372318267822,
-2.5360... |
[H:26][c:10]1[c:9]([n:4][c:7]([n:3][c:8]1[N:13]([H:30])[C:19]([H:38])([H:39])[H:40])[N:11]([H:27])[H:28])[N:15]2[C:22]([C:24]([N:16]([C:25]([C:23]2([H:48])[H:49])([H:52])[H:53])[C:20]([H:41])([H:42])[H:43])([H:50])[H:51])([H:46])[H:47].[H:32][C:17]([H:33])([H:34])[C:5](=[O:1])[N:14]([H:31])[C:21]([H:44])([H:45])[C:6](=... | [
3.538778066635132,
-1.9457650184631348,
-3.733491897583008,
4.752926826477051,
1.8159769773483276,
-2.1188740730285645,
-6.529353141784668,
-0.6671320199966431,
0.7424020171165466,
-4.413270950317383,
-1.3548109531402588,
-0.011483999900519848,
4.342443943023682,
-1.4425549507141113,
-2.... | [
-738543.625
] | [
-3.5160980224609375,
1.9196616411209106,
0.4039582312107086,
7.781879425048828,
-8.232107162475586,
12.203736305236816,
-23.76618003845215,
0.14075340330600739,
-12.439943313598633,
41.929439544677734,
-2.888113498687744,
-10.089146614074707,
7.208109378814697,
-22.874130249023438,
-38.1... |
[H:45][C:20]1([C:21]([C:22]1([H:49])[N:14]([H:31])[c:10]2[n:4][c:8]([n:3][c:9]([n:5]2)[N:12]([H:28])[H:29])[N:11]([H:26])[H:27])([H:47])[H:48])[H:46].[H:53][C@@:25]([C:7](=[O:2])[N:13]([H:30])[C:17]([H:36])([H:37])[H:38])([C:24]([H:51])([H:52])[C:23]([H:50])([C:18]([H:39])([H:40])[H:41])[C:19]([H:42])([H:43])[H:44])[N:... | [
-4.978639125823975,
1.2471120357513428,
1.8683949708938599,
-0.7736570239067078,
1.016814947128296,
-0.4767020046710968,
3.9315099716186523,
-4.691610813140869,
-3.672373056411743,
2.8955299854278564,
-2.6290409564971924,
-3.9952540397644043,
4.450447082519531,
-2.8972790241241455,
-2.27... | [
-738556.4375
] | [
6.283560276031494,
3.2388803958892822,
2.0235774517059326,
-7.091363906860352,
-4.918370723724365,
2.944586992263794,
2.415433168411255,
-34.89243698120117,
-11.735710144042969,
-23.36067771911621,
46.2119140625,
7.100612163543701,
18.14592742919922,
17.74140739440918,
19.006258010864258... |
[H:45][C:20]1([C:21]([C:22]1([H:49])[N:14]([H:31])[c:10]2[n:4][c:8]([n:3][c:9]([n:5]2)[N:12]([H:28])[H:29])[N:11]([H:26])[H:27])([H:47])[H:48])[H:46].[H:53][C@@:25]([C:7](=[O:2])[N:13]([H:30])[C:17]([H:36])([H:37])[H:38])([C:24]([H:51])([H:52])[C:23]([H:50])([C:18]([H:39])([H:40])[H:41])[C:19]([H:42])([H:43])[H:44])[N:... | [
3.6485769748687744,
-0.05674299970269203,
-3.466762065887451,
0.6141870021820068,
2.8591198921203613,
-3.547192096710205,
-2.790846109390259,
-5.8027119636535645,
2.3633580207824707,
-1.668977975845337,
-3.7673470973968506,
2.2095279693603516,
-3.383821964263916,
-4.272665977478027,
0.70... | [
-738555.8125
] | [
2.8355376720428467,
2.3674263954162598,
-2.0145153999328613,
-3.259319305419922,
-2.728689193725586,
14.602391242980957,
-3.1995811462402344,
-30.452024459838867,
18.50806427001953,
9.802412986755371,
54.16703414916992,
-7.694013595581055,
-9.60268783569336,
12.412775993347168,
-28.27574... |
[H:34][c:15]1[c:18]([n:6][c:17]2[c:16]([n:5]1)[N:4]=[C:14]([N:20]([C:11]2=[O:1])[H:37])[N:19]([H:35])[H:36])[C@@:26]([H:48])([C@@:27]([H:49])([C:25]([H:46])([H:47])[O:7][H:30])[O:9][H:32])[O:8][H:31].[H:52][C@@:29]([C:13](=[O:3])[N:21]([H:38])[C:24]([H:43])([H:44])[H:45])([C:28]([H:50])([H:51])[O:10][H:33])[N:22]([H:39... | [
-3.0816969871520996,
0.5497339963912964,
5.345563888549805,
2.500775098800659,
-1.8083610534667969,
-4.5994110107421875,
2.0419790744781494,
-0.8712249994277954,
0.19312900304794312,
-0.09303899854421616,
3.0012779235839844,
4.346590995788574,
-0.40085598826408386,
2.7330689430236816,
2.... | [
-938386.8125
] | [
2.091113567352295,
5.226674556732178,
-14.873254776000977,
3.645901679992676,
-3.828918933868408,
0.23485541343688965,
-16.275190353393555,
-8.828666687011719,
-2.778107166290283,
-14.48043155670166,
-13.001934051513672,
-31.031692504882812,
-17.412952423095703,
-13.210589408874512,
-30.... |
[H:34][c:15]1[c:18]([n:6][c:17]2[c:16]([n:5]1)[N:4]=[C:14]([N:20]([C:11]2=[O:1])[H:37])[N:19]([H:35])[H:36])[C@:26]([H:48])([C@@:27]([H:49])([C:25]([H:46])([H:47])[O:7][H:30])[O:9][H:32])[O:8][H:31].[H:52][C@@:29]([C:13](=[O:3])[N:21]([H:38])[C:24]([H:43])([H:44])[H:45])([C:28]([H:50])([H:51])[O:10][H:33])[N:22]([H:39]... | [
1.0403389930725098,
0.46094200015068054,
1.925739049911499,
-4.29374885559082,
-5.014533042907715,
2.337167978286743,
-4.763675212860107,
-1.4814870357513428,
0.9691540002822876,
4.732804775238037,
1.3278299570083618,
0.6602979898452759,
4.040527820587158,
2.426110029220581,
-1.234714984... | [
-938382.1875
] | [
-0.6650475859642029,
9.101381301879883,
-15.665872573852539,
1.1643126010894775,
10.010056495666504,
-2.251760244369507,
8.80706787109375,
-0.9733930826187134,
11.361681938171387,
-23.66824722290039,
13.868003845214844,
-22.93520164489746,
-27.131622314453125,
13.573386192321777,
-26.625... |
[H:41][c:18]1[c:20]([c:25]([c:30]([c:26]([c:21]1[H:44])[H:49])[C:39]([H:65])([H:66])[C@@:40]([H:67])([C:12](=[O:2])[N:33]([H:54])[C:38]([H:62])([H:63])[H:64])[N:34]([H:55])[C:11](=[O:1])[C:36]([H:56])([H:57])[H:58])[H:48])[H:43].[H:42][c:19]1[c:22]([c:27]([c:24]([c:28]([c:23]1[H:46])[S:10][C:13]2=[C:14]([c:29]3[c:17]([... | [
2.1219019889831543,
-0.15024100244045258,
-6.78305196762085,
4.777234077453613,
0.768455982208252,
-2.300647020339966,
-7.3360772132873535,
-1.0166089534759521,
4.0402960777282715,
-6.915672779083252,
0.7343289852142334,
5.312263011932373,
-5.773993015289307,
0.4545289874076843,
3.445704... | [
-1667487.25
] | [
-3.5696794986724854,
-3.84873628616333,
-4.038883686065674,
-11.993095397949219,
-8.510903358459473,
-2.720635175704956,
27.297346115112305,
22.748920440673828,
6.336707592010498,
18.425119400024414,
-28.113718032836914,
-22.872846603393555,
-18.20607566833496,
-19.449298858642578,
22.96... |
[H:45][C:20]1([C:21]([C:22]1([H:49])[N:14]([H:31])[c:10]2[n:4][c:8]([n:3][c:9]([n:5]2)[N:12]([H:28])[H:29])[N:11]([H:26])[H:27])([H:47])[H:48])[H:46].[H:53][C@@:25]([C:7](=[O:2])[N:13]([H:30])[C:17]([H:36])([H:37])[H:38])([C:24]([H:51])([H:52])[C:23]([H:50])([C:18]([H:39])([H:40])[H:41])[C:19]([H:42])([H:43])[H:44])[N:... | [
4.271391868591309,
-1.3401730060577393,
-0.25366199016571045,
0.5191619992256165,
0.8715749979019165,
0.13964200019836426,
-4.041189193725586,
-4.2141852378845215,
3.9340169429779053,
-2.9080920219421387,
-2.184880018234253,
3.7910830974578857,
-4.60968017578125,
-2.677973985671997,
2.27... | [
-738550.75
] | [
-0.8737342953681946,
-4.038605213165283,
-0.1449962705373764,
7.7093095779418945,
-3.1130008697509766,
-6.196870803833008,
-2.8109853267669678,
-30.45872688293457,
19.117326736450195,
9.943694114685059,
54.74650573730469,
-7.6274285316467285,
-9.62694263458252,
11.74882984161377,
-27.865... |
[H:36][c:16]1[c:15]([c:18]([c:20]([c:17]([c:19]1[N:22]([H:40])/[C:14](=[N:7]/[H:32])/[N:21]([H:38])[H:39])[H:37])[C@:29]([H:53])([C:12](=[O:3])[O:8][H:33])[C:27]([H:49])([H:50])[S:9][H:34])[Cl:6])[H:35].[H:56][C@@:31]([C:13](=[O:4])[N:23]([H:41])[C:26]([H:46])([H:47])[H:48])([C:30]([H:54])([H:55])[C:28]([H:51])([H:52])... | [
4.94366979598999,
2.652095079421997,
2.1703760623931885,
1.2538069486618042,
2.9307680130004883,
-2.2586450576782227,
-4.430650234222412,
-2.7634971141815186,
-2.351412057876587,
5.459329128265381,
4.056186199188232,
-0.5398899912834167,
-0.7568690180778503,
2.3298609256744385,
-1.567152... | [
-1433658.625
] | [
-4.7314839363098145,
-1.7897253036499023,
-8.295392036437988,
15.196106910705566,
5.383702278137207,
3.3579392433166504,
-15.987381935119629,
24.96778106689453,
12.908690452575684,
-8.470845222473145,
-5.450174808502197,
-4.954012870788574,
-6.846369743347168,
-5.992751598358154,
12.1835... |
[H:36][c:16]1[c:15]([c:18]([c:20]([c:17]([c:19]1[N:22]([H:40])/[C:14](=[N:7]\[H:32])/[N:21]([H:38])[H:39])[H:37])[C@:29]([H:53])([C:12](=[O:3])[O:8][H:33])[C:27]([H:49])([H:50])[S:9][H:34])[Cl:6])[H:35].[H:56][C@@:31]([C:13](=[O:4])[N:23]([H:41])[C:26]([H:46])([H:47])[H:48])([C:30]([H:54])([H:55])[C:28]([H:51])([H:52])... | [
-7.548061847686768,
2.8668529987335205,
3.2336580753326416,
-2.106882095336914,
0.341154009103775,
-0.42177000641822815,
4.222665786743164,
-2.156141996383667,
0.8211619853973389,
-7.180983066558838,
1.0987739562988281,
-0.9156929850578308,
-1.1893450021743774,
0.7323200106620789,
1.5458... | [
-1433649
] | [
-7.287025451660156,
9.861101150512695,
-5.8211870193481445,
-16.486425399780273,
7.324190616607666,
-3.1947596073150635,
19.298429489135742,
29.057401657104492,
9.16166877746582,
5.380874156951904,
6.8802876472473145,
9.787370681762695,
2.817547559738159,
8.842293739318848,
17.2559261322... |
[H:36][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[O:5][P:33](=[S:4])([O:6][C:29]([H:59])([H:60])[C:27]([H:53])([H:54])[H:55])[O:7][C:30]([H:61])([H:62])[C:28]([H:56])([H:57])[H:58])[H:37])[H:39])[S@@:23](=[O:3])[C:26]([H:50])([H:51])[H:52])[H:38].[H:34][C:10]1=[C:11]([N:22]([C:12](=[N+:19]1[H:40])[H:35])[H:43])[C:31]([H... | [
-6.903165817260742,
-0.5477349758148193,
-1.8384850025177002,
-4.7395758628845215,
4.0924391746521,
-1.1241719722747803,
-0.37093600630760193,
-2.6313090324401855,
0.19108599424362183,
8.249139785766602,
1.1377569437026978,
-0.2282239943742752,
5.631478786468506,
-0.20734499394893646,
-0... | [
-1624862
] | [
1.6287157535552979,
4.401024341583252,
7.710260391235352,
4.969053745269775,
-9.524216651916504,
6.248678207397461,
-27.97349739074707,
-7.8343353271484375,
-30.206375122070312,
-23.001522064208984,
-22.50540542602539,
7.232712745666504,
20.6187744140625,
-19.01279067993164,
41.612754821... |
[H:48][c:24]1[c:18]([c:26]([c:19]([c:25]([c:30]1[C:39]([H:65])([H:66])[C@@:40]([H:67])([C:12](=[O:2])[N:33]([H:54])[C:38]([H:62])([H:63])[H:64])[N:34]([H:55])[C:11](=[O:1])[C:35]([H:56])([H:57])[H:58])[H:49])[H:43])[O:8][H:41])[H:42].[H:46][c:22]1[c:20]([c:27]([c:21]([c:23]([c:29]1[C:37]([F:3])([F:4])[F:5])[H:47])[H:45... | [
-4.295379161834717,
-4.073022842407227,
5.436093807220459,
-7.500707149505615,
-5.546345233917236,
3.014616012573242,
6.6279377937316895,
9.719573020935059,
-1.5209439992904663,
7.2019572257995605,
9.791101455688477,
0.6163340210914612,
8.705069541931152,
9.286399841308594,
-0.9267609715... | [
-1667477.875
] | [
-1.2492197751998901,
4.200163841247559,
3.214606761932373,
8.947419166564941,
1.6995946168899536,
-3.0289900302886963,
14.829843521118164,
-1.1749719381332397,
18.99747657775879,
6.202625274658203,
5.413928985595703,
-18.862916946411133,
-20.360876083374023,
7.115860462188721,
7.94462728... |
[H:36][c:16]1[c:15]([c:18]([c:20]([c:17]([c:19]1[N:22]([H:40])/[C:14](=[N:7]/[H:32])/[N:21]([H:38])[H:39])[H:37])[C@:29]([H:53])([C:12](=[O:3])[O:8][H:33])[C:27]([H:49])([H:50])[S:9][H:34])[Cl:6])[H:35].[H:56][C@@:31]([C:13](=[O:4])[N:23]([H:41])[C:26]([H:46])([H:47])[H:48])([C:30]([H:54])([H:55])[C:28]([H:51])([H:52])... | [
3.2680909633636475,
0.026048999279737473,
-5.3466081619262695,
-1.6769319772720337,
2.081087112426758,
-2.2188119888305664,
-3.154944896697998,
-2.7441649436950684,
3.6481339931488037,
1.2453919649124146,
3.8192830085754395,
-5.3644890785217285,
-1.682239055633545,
2.1946029663085938,
-0... | [
-1433662.25
] | [
10.384909629821777,
-4.1709699630737305,
-2.3136091232299805,
7.139834403991699,
1.4944344758987427,
-14.53630542755127,
2.6148386001586914,
45.111045837402344,
23.819154739379883,
-5.815564155578613,
-5.685588359832764,
2.7365026473999023,
9.975830078125,
-1.346888780593872,
12.23282337... |
[H:36][c:16]1[c:15]([c:18]([c:20]([c:17]([c:19]1[N:22]([H:40])/[C:14](=[N:7]/[H:32])/[N:21]([H:38])[H:39])[H:37])[C@:29]([H:53])([C:12](=[O:3])[O:8][H:33])[C:27]([H:49])([H:50])[S:9][H:34])[Cl:6])[H:35].[H:56][C@@:31]([C:13](=[O:4])[N:23]([H:41])[C:26]([H:46])([H:47])[H:48])([C:30]([H:54])([H:55])[C:28]([H:51])([H:52])... | [
-6.500904083251953,
3.2248780727386475,
-4.548831939697266,
-1.7833789587020874,
0.9332339763641357,
-0.22987399995326996,
1.62808096408844,
-2.053394079208374,
4.256673812866211,
-3.2157509326934814,
0.7950890064239502,
-6.539280891418457,
-0.8313270211219788,
0.02607100084424019,
-1.99... | [
-1433646.625
] | [
0.8248583078384399,
8.229199409484863,
-10.839325904846191,
-9.081259727478027,
13.315910339355469,
13.049960136413574,
1.2180931568145752,
46.17352294921875,
20.15460968017578,
-4.088780879974365,
8.772592544555664,
9.18787670135498,
-4.550063133239746,
6.5003509521484375,
-15.739906311... |
[H:41][c:18]1[c:19]([c:25]([c:30]([c:26]([c:20]1[H:43])[H:49])[C:39]([H:65])([H:66])[C@@:40]([H:67])([C:12](=[O:2])[N:33]([H:54])[C:38]([H:62])([H:63])[H:64])[N:34]([H:55])[C:11](=[O:1])[C:36]([H:56])([H:57])[H:58])[H:48])[H:42].[H:44][c:21]1[c:23]([c:28]([c:24]([c:22]([c:27]1[O:8][C:35]([F:3])([F:4])[F:5])[H:45])[H:47... | [
-1.9548770189285278,
-1.8469109535217285,
4.562912940979004,
-1.6555579900741577,
2.6060619354248047,
2.5159409046173096,
-5.933051109313965,
1.1947929859161377,
-2.0882461071014404,
-4.764220237731934,
-0.6730530261993408,
-2.0391039848327637,
-4.0032219886779785,
1.1623610258102417,
-1... | [
-1667477.25
] | [
-4.594022274017334,
5.438896179199219,
-6.782406806945801,
7.854547500610352,
-4.151584148406982,
-11.774374008178711,
38.59038162231445,
-13.938638687133789,
-3.8139359951019287,
6.428700923919678,
37.839229583740234,
2.809508800506592,
-16.204309463500977,
-18.46675682067871,
-25.66460... |
[H:26][c:7]1[c:9]([c:13]([n+:19]([c:14]([c:10]1[H:29])[H:33])[C:21]([H:36])([H:37])[C:6]2=[C:5]([N:17]([C@:22]([C@@:24]([N:18]2[O-:2])([C:23]([H:39])([H:40])[n+:20]3[c:15]([c:11]([c:8]([c:12]([c:16]3[H:35])[H:31])[H:27])[H:30])[H:34])[I:4])([H:38])[I:3])[O-:1])[H:25])[H:32])[H:28].[H:42][O:41][H:43].[H:45][O:44][H:46].... | [
-0.7742339968681335,
3.7421000003814697,
-1.9105570316314697,
1.4706569910049438,
1.0154789686203003,
2.088815927505493,
2.3205530643463135,
4.28646183013916,
-2.2426040172576904,
3.843087911605835,
2.8595409393310547,
0.8432949781417847,
-1.0008440017700195,
2.388484001159668,
-0.000169... | [
-1953167.125
] | [
-70.16685485839844,
81.3149642944336,
-93.58099365234375,
74.65924835205078,
-97.36341094970703,
117.01643371582031,
-12.584701538085938,
-10.158889770507812,
0.011336449533700943,
-1.713746190071106,
-7.162133693695068,
6.4693522453308105,
20.28730010986328,
25.560056686401367,
-32.3161... |
[H:41][c:18]1[c:20]([c:25]([c:30]([c:26]([c:21]1[H:44])[H:49])[C:39]([H:65])([H:66])[C@@:40]([H:67])([C:12](=[O:2])[N:33]([H:54])[C:38]([H:62])([H:63])[H:64])[N:34]([H:55])[C:11](=[O:1])[C:36]([H:56])([H:57])[H:58])[H:48])[H:43].[H:42][c:19]1[c:22]([c:27]([c:24]([c:28]([c:23]1[H:46])[S:10][C:13]2=[C:14]([c:29]3[c:17]([... | [
-0.8501650094985962,
-1.4055709838867188,
-6.239960193634033,
3.1612300872802734,
-0.27516400814056396,
-3.5131349563598633,
-6.371111869812012,
1.3953449726104736,
4.340353012084961,
-5.94880485534668,
3.1443369388580322,
5.6139140129089355,
-4.800934791564941,
2.859898090362549,
3.7528... | [
-1667474
] | [
-4.297640800476074,
3.916093349456787,
-3.3062267303466797,
-8.281614303588867,
-7.132887840270996,
-1.6350799798965454,
27.545024871826172,
22.45186996459961,
6.621834754943848,
18.636213302612305,
-28.466684341430664,
-22.55203628540039,
-18.0580997467041,
-19.507061004638672,
22.89878... |
[H:26][c:7]1[c:9]([c:13]([n+:19]([c:14]([c:10]1[H:29])[H:33])[C:21]([H:36])([H:37])[C:6]2=[C:5]([N:17]([C@:22]([C@@:24]([N:18]2[O-:2])([C:23]([H:39])([H:40])[n+:20]3[c:15]([c:11]([c:8]([c:12]([c:16]3[H:35])[H:31])[H:27])[H:30])[H:34])[I:4])([H:38])[I:3])[O-:1])[H:25])[H:32])[H:28].[H:42][O:41][H:43].[H:45][O:44][H:46].... | [
-3.720797061920166,
1.5958609580993652,
-2.8040969371795654,
0.49685099720954895,
2.8180088996887207,
0.12295500189065933,
-1.675521969795227,
2.9478249549865723,
-4.781578063964844,
1.092113971710205,
4.364223957061768,
-2.5253069400787354,
-2.4804298877716064,
1.2807509899139404,
-0.85... | [
-1953163.875
] | [
-53.03535842895508,
0.6177487373352051,
-43.6329460144043,
108.05282592773438,
41.49544906616211,
72.71940612792969,
-6.099776744842529,
2.698280096054077,
1.2694936990737915,
-6.513692378997803,
17.784038543701172,
8.473716735839844,
8.585763931274414,
26.603967666625977,
-46.3788566589... |
[H:26][c:7]1[c:9]([c:13]([n+:19]([c:14]([c:10]1[H:29])[H:33])[C:21]([H:36])([H:37])[C:6]2=[C:5]([N:17]([C@:22]([C@@:24]([N:18]2[O-:2])([C:23]([H:39])([H:40])[n+:20]3[c:15]([c:11]([c:8]([c:12]([c:16]3[H:35])[H:31])[H:27])[H:30])[H:34])[I:4])([H:38])[I:3])[O-:1])[H:25])[H:32])[H:28].[H:42][O:41][H:43].[H:45][O:44][H:46].... | [
-2.9232070446014404,
4.571479797363281,
0.4505229890346527,
1.4233920574188232,
2.284993886947632,
1.3510620594024658,
-1.4552899599075317,
4.989735126495361,
-2.296415090560913,
2.029952049255371,
3.6819570064544678,
-1.4039109945297241,
-2.0139811038970947,
2.803831100463867,
1.4024310... | [
-1953167.5
] | [
-161.14108276367188,
125.65982818603516,
-8.309187889099121,
130.22061157226562,
-26.55262565612793,
52.4225959777832,
-8.39999771118164,
9.54160213470459,
-15.993999481201172,
-25.516611099243164,
-13.119627952575684,
16.098379135131836,
26.015151977539062,
-22.137786865234375,
-13.8800... |
[H:26][c:7]1[c:9]([c:13]([n+:19]([c:14]([c:10]1[H:29])[H:33])[C:21]([H:36])([H:37])[C:6]2=[C:5]([N:17]([C@:22]([C@@:24]([N:18]2[O-:2])([C:23]([H:39])([H:40])[n+:20]3[c:15]([c:11]([c:8]([c:12]([c:16]3[H:35])[H:31])[H:27])[H:30])[H:34])[I:4])([H:38])[I:3])[O-:1])[H:25])[H:32])[H:28].[H:42][O:41][H:43].[H:45][O:44][H:46].... | [
-0.45757898688316345,
3.3977489471435547,
-4.214197158813477,
-0.28702399134635925,
2.8577229976654053,
0.9635189771652222,
2.473423957824707,
4.420563220977783,
-3.4853439331054688,
2.3974709510803223,
4.544412136077881,
0.18473899364471436,
-1.1799780130386353,
2.2992899417877197,
-2.3... | [
-1953136.625
] | [
-12.226628303527832,
31.40488624572754,
-99.09229278564453,
9.731222152709961,
27.303695678710938,
100.31648254394531,
-11.460986137390137,
-5.254817485809326,
-5.306725978851318,
-19.625516891479492,
-21.901823043823242,
-2.2087767124176025,
-2.8190298080444336,
13.839183807373047,
4.78... |
[H:41][c:18]1[c:19]([c:25]([c:30]([c:26]([c:20]1[H:43])[H:49])[C:39]([H:65])([H:66])[C@@:40]([H:67])([C:12](=[O:2])[N:33]([H:54])[C:38]([H:62])([H:63])[H:64])[N:34]([H:55])[C:11](=[O:1])[C:36]([H:56])([H:57])[H:58])[H:48])[H:42].[H:44][c:21]1[c:23]([c:28]([c:24]([c:22]([c:27]1[O:8][C:35]([F:3])([F:4])[F:5])[H:45])[H:47... | [
-1.0632590055465698,
1.2974640130996704,
6.408767223358154,
-1.7734609842300415,
3.3384950160980225,
2.652276039123535,
-7.283843994140625,
-1.795820951461792,
-1.3941689729690552,
-6.1689372062683105,
-3.696613073348999,
-1.3922020196914673,
-5.354014873504639,
-1.9133579730987549,
-0.3... | [
-1667487.75
] | [
-3.582770824432373,
-2.3523452281951904,
0.004284371621906757,
7.400877475738525,
-6.877138137817383,
-0.02167680859565735,
38.707786560058594,
-15.092779159545898,
-4.171660423278809,
7.009095191955566,
36.66869354248047,
3.510075330734253,
-17.714876174926758,
-17.281600952148438,
-27.... |
[H:40][c:16]1[c:18]2[c:19]([c:17]([c:15]([c:20]1[C:32]([H:62])([H:63])[C:29]([H:55])([H:56])[H:57])[H:39])[Cl:5])[N:22]([C:12](=[C:13]2[C:31]([H:60])([H:61])[C:30]([H:58])([H:59])[C:10](=[O:3])[O:7][H:38])[C:8](=[O:1])[O:6][H:37])[H:43].[H:70][C@@:36]([C:11](=[O:4])[N:23]([H:44])[C:28]([H:52])([H:53])[H:54])([C:35]([H:... | [
3.386323928833008,
-6.024172782897949,
0.9813569784164429,
-2.999526023864746,
6.521234035491943,
1.7134389877319336,
3.829710006713867,
-3.1880950927734375,
-1.1950550079345703,
0.4632749855518341,
8.075190544128418,
-0.054634999483823776,
-2.6263229846954346,
-6.819345951080322,
3.9722... | [
-1340923.125
] | [
-7.255252838134766,
7.440085411071777,
20.032955169677734,
3.771620035171509,
0.47970256209373474,
2.993844747543335,
-5.1970930099487305,
0.5915219187736511,
26.814769744873047,
4.428916931152344,
-7.669515609741211,
3.587841510772705,
3.658893585205078,
4.156120300292969,
-9.1153860092... |
[H:26][c:7]1[c:9]([c:13]([n+:19]([c:14]([c:10]1[H:29])[H:33])[C:21]([H:36])([H:37])[C:6]2=[C:5]([N:17]([C@:22]([C@@:24]([N:18]2[O-:2])([C:23]([H:39])([H:40])[n+:20]3[c:15]([c:11]([c:8]([c:12]([c:16]3[H:35])[H:31])[H:27])[H:30])[H:34])[I:4])([H:38])[I:3])[O-:1])[H:25])[H:32])[H:28].[H:42][O:41][H:43].[H:45][O:44][H:46].... | [
-3.790189027786255,
2.1636910438537598,
-0.9820979833602905,
1.366791009902954,
1.9723930358886719,
-0.3421649932861328,
-2.6573750972747803,
3.6690359115600586,
-3.6969830989837646,
1.1329859495162964,
4.024470806121826,
-2.5821619033813477,
-2.0178940296173096,
2.5071558952331543,
0.52... | [
-1953180.25
] | [
-90.29845428466797,
-36.527931213378906,
-21.239416122436523,
167.21058654785156,
-35.14287185668945,
12.808388710021973,
3.130892515182495,
-6.035723686218262,
17.545726776123047,
23.50114631652832,
21.562225341796875,
-16.90827751159668,
44.33646774291992,
-33.51067352294922,
-29.85540... |
[H:36][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:38])[H:40])[C:33]([H:57])([H:58])[C@@:34]([H:59])([C:13](=[O:5])[N:27]([H:45])[C:30]([H:50])([H:51])[H:52])[N:28]([H:46])[C:11](=[O:3])[C:29]([H:47])([H:48])[H:49])[H:39])[H:37].[H:55][C:32]([H:56])([C:15]1=[N:7][N:25]([C:17]2=[C:16]([C:9]1=[O:1])[C:10](=[O:2])[N:26]([... | [
-1.5527349710464478,
1.9688529968261719,
-2.21549391746521,
-2.351217031478882,
3.4304680824279785,
0.10678700357675552,
-3.159972906112671,
-4.095221042633057,
1.4613709449768066,
-2.788532018661499,
2.6063270568847656,
-5.811079025268555,
-0.5207949876785278,
-4.285027980804443,
4.9289... | [
-1035426.625
] | [
7.417494297027588,
-0.8623515963554382,
-10.373933792114258,
-4.473723411560059,
-6.363303184509277,
-8.673013687133789,
-2.275940418243408,
2.8533332347869873,
0.6233304142951965,
23.116714477539062,
10.253937721252441,
-13.215252876281738,
10.827753067016602,
-2.7847726345062256,
-11.9... |
[H:36][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:38])[H:40])[C:33]([H:57])([H:58])[C@@:34]([H:59])([C:13](=[O:5])[N:27]([H:45])[C:30]([H:50])([H:51])[H:52])[N:28]([H:46])[C:11](=[O:3])[C:29]([H:47])([H:48])[H:49])[H:39])[H:37].[H:56][C@@:32]([C:15]1=[N:7][N:25]([C:17]2=[C:16]([C:9]1=[O:1])[C:10](=[O:2])[N:26]([C:14](... | [
-2.9653539657592773,
0.4742310047149658,
2.3154659271240234,
-4.34503698348999,
0.4603169858455658,
-0.1847810000181198,
1.886860966682434,
4.8467698097229,
-1.3958170413970947,
-2.066204071044922,
1.1426630020141602,
5.520824909210205,
3.6130290031433105,
2.7637441158294678,
-4.90891981... | [
-1035424.4375
] | [
4.263949394226074,
-9.316306114196777,
13.502182006835938,
6.696188926696777,
4.982056140899658,
6.686194896697998,
-3.529712438583374,
-0.2732475697994232,
-0.6345968842506409,
-24.182802200317383,
-25.47528648376465,
-0.38839197158813477,
-4.468113422393799,
-1.7384693622589111,
10.965... |
[H:36][c:16]1[c:15]([c:18]([c:20]([c:17]([c:19]1[N:22]([H:40])/[C:14](=[N:7]/[H:32])/[N:21]([H:38])[H:39])[H:37])[C@:29]([H:53])([C:12](=[O:3])[O:8][H:33])[C:27]([H:49])([H:50])[S:9][H:34])[Cl:6])[H:35].[H:56][C@@:31]([C:13](=[O:4])[N:23]([H:41])[C:26]([H:46])([H:47])[H:48])([C:30]([H:54])([H:55])[C:28]([H:51])([H:52])... | [
0.037838999181985855,
3.930469036102295,
-7.5062479972839355,
-0.5583959817886353,
1.2693439722061157,
-1.422690987586975,
-3.3631269931793213,
-2.5902769565582275,
2.5879430770874023,
4.767064094543457,
2.401283025741577,
-5.327995777130127,
1.4238450527191162,
0.32213300466537476,
-1.6... | [
-1433650.375
] | [
-11.131205558776855,
0.8492150902748108,
-6.3865509033203125,
-15.814298629760742,
14.981120109558105,
-1.2494949102401733,
-14.695904731750488,
26.478479385375977,
15.781754493713379,
-9.678445816040039,
-1.3522391319274902,
-1.7764559984207153,
10.443563461303711,
8.922307014465332,
-1... |
[H:26][c:7]1[c:9]([c:13]([n+:19]([c:14]([c:10]1[H:29])[H:33])[C:21]([H:36])([H:37])[C:6]2=[C:5]([N:17]([C@:22]([C@@:24]([N:18]2[O-:2])([C:23]([H:39])([H:40])[n+:20]3[c:15]([c:11]([c:8]([c:12]([c:16]3[H:35])[H:31])[H:27])[H:30])[H:34])[I:4])([H:38])[I:3])[O-:1])[H:25])[H:32])[H:28].[H:42][O:41][H:43].[H:45][O:44][H:46].... | [
-1.8244940042495728,
3.038222074508667,
-3.4652020931243896,
1.4197349548339844,
1.7561919689178467,
0.37272799015045166,
0.9358649849891663,
3.2522740364074707,
-4.944894790649414,
3.3006529808044434,
2.827249050140381,
-1.9426850080490112,
-1.4115530252456665,
2.301492929458618,
-1.468... | [
-1953172.375
] | [
-124.86942291259766,
67.80499267578125,
-144.9616241455078,
131.01429748535156,
-85.1149673461914,
145.7092742919922,
0.6546918153762817,
-10.221491813659668,
3.0779051780700684,
20.144882202148438,
4.604455471038818,
4.399256229400635,
-28.00784683227539,
-28.50990867614746,
22.29260826... |
[H:15][C@@:6]([C@@:7]([H:16])([C:5]([H:13])([H:14])[Cl:1])[S:3][H:9])([C:4]([H:10])([H:11])[H:12])[S:2][H:8].[H:18][O:17][H:19].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H... | [
2.910423994064331,
0.21622200310230255,
-0.5929149985313416,
-0.2737779915332794,
-1.9237829446792603,
-1.113281011581421,
0.9281569719314575,
1.7578740119934082,
1.0812480449676514,
-1.7399369478225708,
-0.05583300068974495,
-0.11070399731397629,
1.9946140050888062,
-0.7402390241622925,
... | [
-1846783.5
] | [
24.197498321533203,
-11.103704452514648,
-25.723073959350586,
4.189672946929932,
-2.420132637023926,
-15.529093742370605,
-27.248268127441406,
10.962960243225098,
-5.0342254638671875,
1.8202898502349854,
-4.755379676818848,
29.354413986206055,
-12.906537055969238,
-8.214964866638184,
-36... |
[H:26][c:7]1[c:9]([c:13]([n+:19]([c:14]([c:10]1[H:29])[H:33])[C:21]([H:36])([H:37])[C:6]2=[C:5]([N:17]([C@:22]([C@@:24]([N:18]2[O-:2])([C:23]([H:39])([H:40])[n+:20]3[c:15]([c:11]([c:8]([c:12]([c:16]3[H:35])[H:31])[H:27])[H:30])[H:34])[I:4])([H:38])[I:3])[O-:1])[H:25])[H:32])[H:28].[H:42][O:41][H:43].[H:45][O:44][H:46].... | [
-0.5980319976806641,
3.7392690181732178,
-3.7434210777282715,
0.2936530113220215,
1.7920069694519043,
1.0354440212249756,
2.400089979171753,
4.433993816375732,
-3.266592025756836,
2.679358959197998,
3.645029067993164,
0.47773298621177673,
-1.340041995048523,
2.5070250034332275,
-1.961680... | [
-1953162.375
] | [
-10.058680534362793,
56.285491943359375,
-92.6186752319336,
26.76155662536621,
-63.58341598510742,
194.93858337402344,
4.759653091430664,
-8.380778312683105,
-1.2750564813613892,
8.440818786621094,
1.9739947319030762,
20.733949661254883,
61.0243034362793,
33.315433502197266,
6.1208133697... |
[H:36][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:38])[H:40])[C:33]([H:57])([H:58])[C@@:34]([H:59])([C:13](=[O:5])[N:27]([H:45])[C:30]([H:50])([H:51])[H:52])[N:28]([H:46])[C:11](=[O:3])[C:29]([H:47])([H:48])[H:49])[H:39])[H:37].[H:56][C@@:32]([C:15]1=[N:7][N:25]([C:17]2=[C:16]([C:9]1=[O:1])[C:10](=[O:2])[N:26]([C:14](... | [
-1.7323060035705566,
2.1001880168914795,
-2.3497259616851807,
-2.451287031173706,
3.327775001525879,
0.13083699345588684,
-3.139698028564453,
-3.41188907623291,
1.112022042274475,
-1.5915110111236572,
3.173969030380249,
-5.796472072601318,
-0.5803589820861816,
-4.434301853179932,
4.87851... | [
-1035429.75
] | [
9.013025283813477,
0.9615063667297363,
-14.07321834564209,
-0.9386674761772156,
-8.813852310180664,
-6.514507293701172,
-3.9153356552124023,
3.0037286281585693,
2.6414732933044434,
-4.848879337310791,
-25.929969787597656,
7.170327663421631,
10.171564102172852,
-1.0976433753967285,
-11.55... |
[H:31][c:10]1[c:11]([c:13]([c:15]2[c:14]([c:12]1[H:33])[C:8]3=[C:9]([N:16]2[H:35])[C@:26]([N:18]([C:25]([C:23]3([H:48])[H:49])([H:52])[H:53])[H:37])([H:54])[C:28]([H:57])([H:58])[C:27]([H:55])([H:56])[C:22]([H:45])([H:46])[H:47])[H:34])[H:32].[H:61][C@@:30]([C:7](=[O:3])[N:17]([H:36])[C:21]([H:42])([H:43])[H:44])([C:29... | [
-1.7425609827041626,
4.273522853851318,
-3.372992992401123,
-1.7937959432601929,
0.05493300035595894,
1.743170976638794,
-5.71497917175293,
1.3456640243530273,
-1.0068470239639282,
-0.673554003238678,
0.4402939975261688,
-0.12699900567531586,
-2.5126750469207764,
3.8928000926971436,
-2.5... | [
-864113.4375
] | [
11.42397689819336,
6.612664699554443,
-6.809965133666992,
-2.3348734378814697,
6.030342102050781,
9.083292007446289,
11.521210670471191,
3.7174623012542725,
-4.887883186340332,
7.828182220458984,
7.317415714263916,
-18.987180709838867,
-3.771533489227295,
24.796602249145508,
-14.03867244... |
[H:36][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:38])[H:40])[C:33]([H:57])([H:58])[C@@:34]([H:59])([C:13](=[O:5])[N:27]([H:45])[C:30]([H:50])([H:51])[H:52])[N:28]([H:46])[C:11](=[O:3])[C:29]([H:47])([H:48])[H:49])[H:39])[H:37].[H:55][C:32]([H:56])([C:15]1=[N:7][N:25]([C:17]2=[C:16]([C:9]1=[O:1])[C:10](=[O:2])[N:26]([... | [
-2.4899039268493652,
0.000097999996796716,
2.345065116882324,
-4.160064220428467,
0.12899699807167053,
0.0008069999748840928,
4.294283866882324,
4.0590901374816895,
-1.6625820398330688,
-3.737715005874634,
0.47102200984954834,
5.607003211975098,
3.437016010284424,
2.26943302154541,
-5.05... | [
-1035432.75
] | [
2.4233949184417725,
-10.312556266784668,
9.400641441345215,
2.4599881172180176,
5.626156330108643,
8.552419662475586,
-0.5505126714706421,
-8.777507781982422,
-4.149788856506348,
24.28382682800293,
11.94243335723877,
0.11432263255119324,
6.043571472167969,
-2.4688000679016113,
11.6115989... |
[H:15][C@@:6]([C@@:7]([H:16])([C:5]([H:13])([H:14])[Cl:1])[S:3][H:9])([C:4]([H:10])([H:11])[H:12])[S:2][H:8].[H:18][O:17][H:19].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H... | [
0.7181079983711243,
-1.2007830142974854,
-3.0274651050567627,
-1.4241000413894653,
-2.301464080810547,
-0.04152899980545044,
1.5769579410552979,
0.983909010887146,
-0.556065022945404,
-1.230180025100708,
0.19993099570274353,
1.0564219951629639,
1.246870994567871,
-1.6082520484924316,
-1.... | [
-1846817.375
] | [
-12.497182846069336,
5.172835826873779,
-10.344756126403809,
-6.510449409484863,
1.1096545457839966,
-27.41663360595703,
-32.84468460083008,
-5.60716438293457,
-4.737627983093262,
37.25406265258789,
-2.3869118690490723,
-1.242596983909607,
13.841584205627441,
-26.410905838012695,
51.6404... |
[H:15][C@@:6]([C@@:7]([H:16])([C:5]([H:13])([H:14])[Cl:1])[S:3][H:9])([C:4]([H:10])([H:11])[H:12])[S:2][H:8].[H:18][O:17][H:19].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H... | [
-2.169538974761963,
1.5242990255355835,
0.5483739972114563,
0.8037350177764893,
-1.513056993484497,
1.47353196144104,
-0.8428699970245361,
0.6044989824295044,
-2.1135129928588867,
1.8088569641113281,
-0.7761110067367554,
-0.9341470003128052,
-1.845844030380249,
-0.19810999929904938,
0.22... | [
-1846782.125
] | [
-8.584880828857422,
-12.205241203308105,
6.559499740600586,
-1.842450499534607,
12.198724746704102,
13.219301223754883,
6.5737481117248535,
6.542507648468018,
-18.25327491760254,
-3.719433307647705,
11.294118881225586,
4.489697456359863,
-12.379668235778809,
-46.897613525390625,
11.44147... |
[H:38][c:16]1[c:17]([c:19]([c:26]2[c:24]([c:18]1[H:40])[N:9]=[C:15]([S:12]2)[S:11][c:25]3[c:20]([c:22]([c:27]([c:23]([c:21]3[F:6])[F:8])[S:36](=[O:3])(=[O:4])[N:30]([H:44])[H:45])[F:7])[F:5])[H:41])[H:39].[H:55][C@@:34]([C:14](=[O:2])[N:28]([H:42])[C:32]([H:49])([H:50])[H:51])([C@@:35]([H:56])([C:33]([H:52])([H:53])[H:... | [
1.290550947189331,
-4.820241928100586,
1.9291009902954102,
2.5841710567474365,
-0.15349900722503662,
1.607287049293518,
-3.236107110977173,
-1.3265440464019775,
2.825463056564331,
-5.421989917755127,
-1.6411900520324707,
1.795138955116272,
-4.264913082122803,
2.8660480976104736,
-0.91351... | [
-1859543.625
] | [
4.159311294555664,
3.137643337249756,
-4.426047325134277,
-8.938766479492188,
0.9662188291549683,
0.8416115641593933,
1.6103733777999878,
7.154278755187988,
-52.70682144165039,
27.53795623779297,
31.403268814086914,
-30.705114364624023,
12.04527473449707,
-28.585954666137695,
2.271112918... |
[H:15][C@@:6]([C@@:7]([H:16])([C:5]([H:13])([H:14])[Cl:1])[S:3][H:9])([C:4]([H:10])([H:11])[H:12])[S:2][H:8].[H:18][O:17][H:19].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H... | [
2.434475898742676,
1.6929420232772827,
-1.1750439405441284,
-0.5059000253677368,
1.6602879762649536,
1.2957329750061035,
1.0907700061798096,
-1.221811056137085,
-1.7428220510482788,
-1.032546043395996,
-0.9792249798774719,
0.6824600100517273,
0.7543169856071472,
1.5154080390930176,
-1.70... | [
-1846807.625
] | [
8.333948135375977,
-2.2590816020965576,
1.4066030979156494,
-11.397883415222168,
0.7454213500022888,
4.278598785400391,
-12.055839538574219,
23.01262855529785,
-15.922213554382324,
-21.106822967529297,
-13.099723815917969,
21.14638900756836,
-14.239877700805664,
11.210780143737793,
-18.5... |
[H:38][c:14]1[c:13]([c:16]([c:15]([c:19]2[c:18]1-[c:17]3[c:11]([n:6][c:10]([n:7][c:12]3[N:22]([H:42])[C:27]([H:53])([H:54])[C@:32]4([C:28]([C:31]([S:35]4(=[O:3])=[O:4])([H:62])[H:63])([H:55])[H:56])[H:64])[H:36])[N:20]2[H:40])[H:39])[F:5])[H:37].[H:66][C@@:34]([C:9](=[O:2])[N:21]([H:41])[C:25]([H:47])([H:48])[H:49])([C... | [
0.23109500110149384,
-1.314797043800354,
5.183907985687256,
0.33884701132774353,
2.809860944747925,
5.587715148925781,
1.6975059509277344,
-3.736963987350464,
-3.383349895477295,
-0.4291439950466156,
-4.34839391708374,
-4.616744041442871,
-6.261445999145508,
0.1123720034956932,
-1.673249... | [
-1269228
] | [
2.8119421005249023,
4.494713306427002,
7.0378313064575195,
1.6804364919662476,
-7.150707244873047,
-10.682855606079102,
-24.61843490600586,
12.665966033935547,
-38.7474365234375,
37.677738189697266,
26.18657112121582,
-0.3483704924583435,
15.135808944702148,
-0.9848315119743347,
-0.76271... |
[H:38][c:16]1[c:17]([c:19]([c:26]2[c:24]([c:18]1[H:40])[N:9]=[C:15]([S:12]2)[S:11][c:25]3[c:20]([c:22]([c:27]([c:23]([c:21]3[F:6])[F:8])[S:36](=[O:3])(=[O:4])[N:30]([H:44])[H:45])[F:7])[F:5])[H:41])[H:39].[H:55][C@@:34]([C:14](=[O:2])[N:28]([H:42])[C:32]([H:49])([H:50])[H:51])([C@:35]([H:56])([C:33]([H:52])([H:53])[H:5... | [
0.3042150139808655,
0.05756700038909912,
0.3209800124168396,
2.334528923034668,
-4.100848197937012,
0.6912680268287659,
-2.544624090194702,
-0.9064090251922607,
1.3676650524139404,
-4.446759223937988,
-1.5195690393447876,
-0.00839299988001585,
-3.3142619132995605,
3.2101950645446777,
-2.... | [
-1859542.125
] | [
-1.3145395517349243,
4.57674503326416,
-10.83065414428711,
-12.799836158752441,
7.9765191078186035,
4.791755676269531,
9.545660018920898,
5.564627647399902,
-58.04944610595703,
34.710731506347656,
18.873695373535156,
-24.16798210144043,
12.903006553649902,
-29.269041061401367,
2.36258840... |
[H:15][C@@:6]([C@@:7]([H:16])([C:5]([H:13])([H:14])[Cl:1])[S:3][H:9])([C:4]([H:10])([H:11])[H:12])[S:2][H:8].[H:18][O:17][H:19].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H... | [
2.20328688621521,
1.1509020328521729,
1.8004460334777832,
-0.9416249990463257,
2.3762130737304688,
-0.14913800358772278,
1.3376339673995972,
-1.453713059425354,
0.43195000290870667,
-1.6872659921646118,
-0.24967500567436218,
0.08679299801588058,
1.9523040056228638,
1.1513340473175049,
-0... | [
-1846791.5
] | [
1.063873529434204,
20.492897033691406,
-20.523481369018555,
-2.6618752479553223,
-7.234181880950928,
5.984753608703613,
-15.690666198730469,
-8.387710571289062,
-13.025495529174805,
-15.822854995727539,
-1.8757222890853882,
50.55391311645508,
-51.43977355957031,
-28.814512252807617,
39.8... |
[H:38][c:14]1[c:13]([c:16]([c:15]([c:19]2[c:18]1-[c:17]3[c:11]([n:6][c:10]([n:7][c:12]3[N:22]([H:42])[C:28]([H:56])([H:57])[C:30]4([C:32]([S:35](=[O:3])(=[O:4])[C:33]4([H:64])[H:65])([H:62])[H:63])[H:59])[H:36])[N:20]2[H:40])[H:39])[F:5])[H:37].[H:66][C@@:34]([C:9](=[O:2])[N:21]([H:41])[C:25]([H:47])([H:48])[H:49])([C:... | [
1.1251510381698608,
-6.408598899841309,
-2.621203899383545,
5.252884864807129,
-4.722249984741211,
-0.4945310056209564,
-0.0376800000667572,
-0.4303390085697174,
-1.1002869606018066,
-0.6261590123176575,
0.5298410058021545,
-3.374382972717285,
-8.39564323425293,
4.730038166046143,
2.3101... | [
-1269219.25
] | [
6.657256126403809,
7.097217082977295,
4.244400978088379,
-14.608938217163086,
3.266481637954712,
4.1847991943359375,
-8.092443466186523,
39.814064025878906,
-22.498184204101562,
10.63113784790039,
7.27546501159668,
43.53688049316406,
14.967793464660645,
-0.36849862337112427,
-0.193158388... |
[H:38][c:14]1[c:13]([c:16]([c:15]([c:19]2[c:18]1-[c:17]3[c:11]([n:6][c:10]([n:7][c:12]3[N:22]([H:42])[C:28]([H:56])([H:57])[C@:33]4([C:29]([C:32]([S:35]4(=[O:3])=[O:4])([H:63])[H:64])([H:58])[H:59])[H:65])[H:36])[N:20]2[H:40])[H:39])[F:5])[H:37].[H:66][C@@:34]([C:9](=[O:2])[N:21]([H:41])[C:25]([H:47])([H:48])[H:49])([C... | [
0.7154049873352051,
-6.987450122833252,
0.9286940097808838,
4.494511127471924,
-4.161503791809082,
0.5831530094146729,
-0.7981290221214294,
1.2863789796829224,
0.8702719807624817,
-2.9967639446258545,
0.776229977607727,
-0.2899940013885498,
-8.654532432556152,
5.132812023162842,
2.616950... | [
-1269214.875
] | [
-1.5012446641921997,
1.5088587999343872,
3.066521406173706,
-5.179039001464844,
-5.98719596862793,
-5.741133689880371,
-27.617069244384766,
18.670948028564453,
-34.61104965209961,
34.366844177246094,
29.46168327331543,
2.3639721870422363,
13.683298110961914,
-1.0112444162368774,
-0.41071... |
[H:38][c:14]1[c:13]([c:16]([c:15]([c:19]2[c:18]1-[c:17]3[c:11]([n:6][c:10]([n:7][c:12]3[N:22]([H:42])[C:27]([H:53])([H:54])[C:28]4([C:31]([S:35](=[O:3])(=[O:4])[C:32]4([H:63])[H:64])([H:61])[H:62])[H:55])[H:36])[N:20]2[H:40])[H:39])[F:5])[H:37].[H:66][C@@:34]([C:9](=[O:2])[N:21]([H:41])[C:25]([H:47])([H:48])[H:49])([C@... | [
-1.9177409410476685,
-1.4719940423965454,
2.8069469928741455,
-0.8266770243644714,
2.2311840057373047,
4.9398088455200195,
1.9182109832763672,
-5.238041877746582,
-5.445874214172363,
1.1310139894485474,
-4.243908882141113,
-7.640748977661133,
-6.677244186401367,
-0.17427100241184235,
-1.... | [
-1269225.625
] | [
-12.984169006347656,
-7.718231678009033,
-10.086915016174316,
-4.288022518157959,
-3.384376049041748,
-12.182214736938477,
-13.916390419006348,
39.619972229003906,
-20.39158821105957,
9.256307601928711,
7.144970417022705,
43.897300720214844,
14.256196975708008,
-0.6402900218963623,
-0.21... |
[H:38][c:14]1[c:13]([c:16]([c:15]([c:19]2[c:18]1-[c:17]3[c:11]([n:6][c:10]([n:7][c:12]3[N:22]([H:42])[C:28]([H:56])([H:57])[C:30]4([C:32]([S:35](=[O:3])(=[O:4])[C:33]4([H:64])[H:65])([H:62])[H:63])[H:59])[H:36])[N:20]2[H:40])[H:39])[F:5])[H:37].[H:66][C@@:34]([C:9](=[O:2])[N:21]([H:41])[C:25]([H:47])([H:48])[H:49])([C:... | [
4.869262218475342,
1.8255590200424194,
1.7573000192642212,
1.9347560405731201,
2.4583730697631836,
-2.052248001098633,
-1.177960991859436,
-4.918735980987549,
-1.4975119829177856,
-1.9864710569381714,
-3.9304959774017334,
-3.6878340244293213,
-9.782378196716309,
0.1861879974603653,
2.057... | [
-1269224.125
] | [
1.9332606792449951,
-1.4452086687088013,
-6.9879069328308105,
0.3706710636615753,
-2.9024322032928467,
8.495087623596191,
-13.184365272521973,
40.02545928955078,
-20.80027961730957,
10.672686576843262,
7.325410842895508,
43.54423904418945,
14.889981269836426,
-0.7409247159957886,
-0.3916... |
[H:15][C@@:6]([C@@:7]([H:16])([C:5]([H:13])([H:14])[Cl:1])[S:3][H:9])([C:4]([H:10])([H:11])[H:12])[S:2][H:8].[H:18][O:17][H:19].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H... | [
-0.6830430030822754,
-0.03787299990653992,
-2.8691658973693848,
0.4623889923095703,
2.2477619647979736,
-0.33946600556373596,
-0.5624849796295166,
-1.9872549772262573,
0.07552500069141388,
1.4107789993286133,
0.1829719990491867,
1.322396993637085,
-1.557669997215271,
-0.0074339997954666615... | [
-1846823
] | [
20.305313110351562,
-14.17757511138916,
-7.302667617797852,
17.543655395507812,
-7.488674640655518,
9.937606811523438,
-9.420486450195312,
-11.957111358642578,
14.20393180847168,
-9.9234037399292,
7.365784168243408,
-11.661931037902832,
-55.214942932128906,
0.5457183718681335,
15.0013875... |
[H:15][C@@:6]([C@@:7]([H:16])([C:5]([H:13])([H:14])[Cl:1])[S:3][H:9])([C:4]([H:10])([H:11])[H:12])[S:2][H:8].[H:18][O:17][H:19].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H... | [
2.193655014038086,
0.29268398880958557,
2.092479944229126,
0.32801300287246704,
-2.4991819858551025,
0.6478899717330933,
0.6421639919281006,
1.7562940120697021,
-0.4385469853878021,
-0.23712900280952454,
-1.1761059761047363,
-1.628317952156067,
0.35678499937057495,
0.38604098558425903,
1... | [
-1846819.25
] | [
-25.082956314086914,
6.279503345489502,
-4.715080738067627,
8.092277526855469,
7.975679397583008,
11.233391761779785,
-12.372572898864746,
3.0406205654144287,
-24.000537872314453,
26.378347396850586,
-14.22779655456543,
1.5097837448120117,
-6.315443515777588,
-14.996764183044434,
4.59172... |
[H:26][c:7]1[c:9]([c:13]([n+:19]([c:14]([c:10]1[H:29])[H:33])[C:21]([H:36])([H:37])[C:6]2=[C:5]([N:17]([C@:22]([C@@:24]([N:18]2[O-:2])([C:23]([H:39])([H:40])[n+:20]3[c:15]([c:11]([c:8]([c:12]([c:16]3[H:35])[H:31])[H:27])[H:30])[H:34])[I:4])([H:38])[I:3])[O-:1])[H:25])[H:32])[H:28].[H:42][O:41][H:43].[H:45][O:44][H:46].... | [
0.04228400066494942,
3.85622501373291,
-2.5826730728149414,
0.43238401412963867,
1.2374680042266846,
1.8472559452056885,
2.5825130939483643,
5.252089023590088,
-1.3272589445114136,
2.4376449584960938,
3.8700149059295654,
2.230257987976074,
-0.9161170125007629,
2.5843100547790527,
-1.0110... | [
-1953157.75
] | [
9.48908805847168,
51.10947799682617,
-157.45179748535156,
50.94300842285156,
-126.72588348388672,
163.38180541992188,
-14.208600044250488,
-4.4084153175354,
0.9405114054679871,
9.968207359313965,
2.930938243865967,
29.710323333740234,
26.926456451416016,
-7.501211166381836,
28.7078208923... |
[H:15][C@@:6]([C@@:7]([H:16])([C:5]([H:13])([H:14])[Cl:1])[S:3][H:9])([C:4]([H:10])([H:11])[H:12])[S:2][H:8].[H:18][O:17][H:19].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H... | [
0.29111000895500183,
1.5936870574951172,
-2.851241111755371,
-1.5295640230178833,
1.376109004020691,
0.9851440191268921,
1.061184048652649,
-1.1804310083389282,
-1.4703660011291504,
0.6964700222015381,
-0.14879900217056274,
1.3188279867172241,
-0.8868399858474731,
0.5222809910774231,
-2.... | [
-1846829.625
] | [
-5.918257236480713,
-3.9475176334381104,
-2.5468103885650635,
-9.324811935424805,
5.49375581741333,
8.210123062133789,
22.199586868286133,
-8.100701332092285,
-16.00905990600586,
22.909130096435547,
1.0774085521697998,
-2.2615931034088135,
-32.003231048583984,
-2.2055442333221436,
6.3666... |
[H:26][c:14]1[c:12]([n:6][c:11]([n:7][c:13]1[C:21]([F:3])([F:4])[F:5])[N:15]([H:27])[H:28])[C:20]([H:37])([H:38])[H:39].[H:47][C@@:25]([C:10](=[O:2])[N:16]([H:29])[C:22]([H:40])([H:41])[H:42])([C:24]([H:45])([H:46])[C:23]([H:43])([H:44])[S:8][C:18]([H:31])([H:32])[H:33])[N:17]([H:30])[C:9](=[O:1])[C:19]([H:34])([H:35])... | [
1.3857450485229492,
-2.1899991035461426,
1.5249459743499756,
0.8048650026321411,
-1.60828697681427,
4.663521766662598,
-2.473651885986328,
-0.8330829739570618,
-4.680517196655273,
-2.6446139812469482,
1.038910984992981,
-5.8563737869262695,
-3.287429094314575,
0.9935830235481262,
-3.7551... | [
-1047184.3125
] | [
-5.8143463134765625,
9.573542594909668,
5.736632347106934,
-12.151458740234375,
11.086474418640137,
-6.462881088256836,
-1.4945305585861206,
26.244728088378906,
-1.4236172437667847,
2.331568479537964,
-14.125,
22.404991149902344,
21.263751983642578,
-10.571432113647461,
-18.5053749084472... |
[H:38][c:15]1[c:19]([c:25]([c:20]([c:16]([c:22]1[c:23]2[c:17]([c:21]([c:14]([c:18]([c:24]2[C:29]([F:7])([F:8])[F:9])[H:41])[H:37])[F:6])[H:40])[H:39])[H:43])[C:33]([H:56])([H:57])[C:31]([H:52])([H:53])[C:11](=[O:2])[H:36])[H:42].[H:60][C@@:35]([C:13](=[O:4])[N:26]([H:44])[C:30]([H:49])([H:50])[H:51])([C:34]([H:58])([H:... | [
4.363027095794678,
4.745389938354492,
-4.141456127166748,
-8.363162994384766,
-4.188638210296631,
6.146925926208496,
3.376030921936035,
-1.7550610303878784,
-3.214103937149048,
6.664995193481445,
1.362300992012024,
-0.6464830040931702,
1.4999899864196777,
-0.9280400276184082,
-4.04545211... | [
-1138839.5
] | [
-6.781289577484131,
11.06905746459961,
-8.905397415161133,
-9.330150604248047,
29.102933883666992,
-17.997499465942383,
12.549731254577637,
11.284177780151367,
8.074234962463379,
-11.165300369262695,
3.915010690689087,
-1.6473509073257446,
-11.13092041015625,
17.253293991088867,
1.420458... |
[H:15][C@@:6]([C@@:7]([H:16])([C:5]([H:13])([H:14])[Cl:1])[S:3][H:9])([C:4]([H:10])([H:11])[H:12])[S:2][H:8].[H:18][O:17][H:19].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H... | [
2.6453280448913574,
0.5247259736061096,
0.04204000160098076,
-0.23589999973773956,
-1.9467500448226929,
1.2795170545578003,
0.1362680047750473,
1.3436000347137451,
-1.6985340118408203,
-0.9643380045890808,
-1.6936429738998413,
-1.4228119850158691,
1.030256986618042,
0.9055529832839966,
0... | [
-1846794.875
] | [
4.322272777557373,
-4.288511276245117,
19.059528350830078,
13.883962631225586,
5.09427547454834,
-3.255072832107544,
-10.576186180114746,
-10.286189079284668,
-20.26801109313965,
-14.716727256774902,
-10.6561279296875,
7.362819671630859,
-3.0348029136657715,
6.713072776794434,
25.8132381... |
[H:23][c:10]1[c:8]([n:3][c:7]([n:4][c:9]1[N:12]([H:26])[H:27])[N:11]([H:24])[H:25])[H:22].[H:45][C@@:21]([C:6](=[O:2])[N:13]([H:28])[C:16]([H:33])([H:34])[H:35])([C@@:20]([H:44])([C:18]([H:39])([H:40])[H:41])[C:19]([H:42])([H:43])[C:17]([H:36])([H:37])[H:38])[N:14]([H:29])[C:5](=[O:1])[C:15]([H:30])([H:31])[H:32] | [
-3.875037908554077,
-0.22924299538135529,
1.3449070453643799,
-1.0487829446792603,
-0.41638699173927307,
-1.3023780584335327,
5.282566070556641,
-0.29392901062965393,
-3.8001949787139893,
3.823920965194702,
1.0503779649734497,
-2.5252749919891357,
-3.2952210903167725,
0.5175880193710327,
... | [
-620509.8125
] | [
9.356491088867188,
2.2738735675811768,
-4.409050941467285,
4.5439772605896,
-5.137091636657715,
14.064549446105957,
12.183465957641602,
-37.72482681274414,
-17.362537384033203,
3.8649051189422607,
10.296552658081055,
11.968866348266602,
-37.535404205322266,
-17.889087677001953,
-4.136206... |
[H:23][c:10]1[c:8]([n:3][c:7]([n:4][c:9]1[N:12]([H:26])[H:27])[N:11]([H:24])[H:25])[H:22].[H:45][C@@:21]([C:6](=[O:2])[N:13]([H:28])[C:16]([H:33])([H:34])[H:35])([C@@:20]([H:44])([C:18]([H:39])([H:40])[H:41])[C:19]([H:42])([H:43])[C:17]([H:36])([H:37])[H:38])[N:14]([H:29])[C:5](=[O:1])[C:15]([H:30])([H:31])[H:32] | [
3.597153902053833,
3.959770917892456,
1.3272689580917358,
1.8626949787139893,
-0.5207679867744446,
1.0627319812774658,
-2.407417058944702,
-4.239484786987305,
-0.6785569787025452,
-0.7930999994277954,
-2.68560791015625,
0.056352000683546066,
2.4531099796295166,
3.5811328887939453,
1.1366... | [
-620515.25
] | [
5.493996620178223,
-0.6209421157836914,
-0.326537162065506,
7.162242889404297,
7.026857852935791,
-6.707574367523193,
-13.265364646911621,
-33.18861389160156,
-21.157546997070312,
4.274040699005127,
17.107269287109375,
1.4271451234817505,
11.912961959838867,
35.456687927246094,
7.8887691... |
[H:15][C@@:6]([C@@:7]([H:16])([C:5]([H:13])([H:14])[Cl:1])[S:3][H:9])([C:4]([H:10])([H:11])[H:12])[S:2][H:8].[H:18][O:17][H:19].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H... | [
3.000951051712036,
-0.33688899874687195,
1.0426650047302246,
-1.1744669675827026,
-1.6623380184173584,
1.0178550481796265,
1.519137978553772,
1.4552849531173706,
-0.8668199777603149,
-0.9151350259780884,
-0.689382016658783,
-1.5392680168151855,
1.4546639919281006,
0.3475469946861267,
1.5... | [
-1846782
] | [
2.0927891731262207,
-8.10108470916748,
16.885499954223633,
-12.970497131347656,
-3.3140034675598145,
3.6571872234344482,
-6.214317798614502,
3.3852736949920654,
2.9232208728790283,
16.468202590942383,
1.5362548828125,
14.394034385681152,
-10.672157287597656,
44.359893798828125,
13.754435... |
[H:23][c:10]1[c:8]([n:3][c:7]([n:4][c:9]1[N:12]([H:26])[H:27])[N:11]([H:24])[H:25])[H:22].[H:45][C@@:21]([C:6](=[O:2])[N:13]([H:28])[C:16]([H:33])([H:34])[H:35])([C:20]([H:43])([H:44])[C:19]([H:42])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[H:41])[N:14]([H:29])[C:5](=[O:1])[C:15]([H:30])([H:31])[H:32] | [
-3.208915948867798,
-1.0769779682159424,
2.5722479820251465,
0.18710599839687347,
-3.405816078186035,
0.7115470170974731,
0.9886469841003418,
1.8158990144729614,
-2.7865068912506104,
2.0710411071777344,
1.4562220573425293,
-4.852464199066162,
-3.030893087387085,
-0.43415799736976624,
1.5... | [
-620515.25
] | [
3.9848437309265137,
-7.182035446166992,
6.341917991638184,
-0.16486944258213043,
10.761195182800293,
3.8738341331481934,
-1.8915648460388184,
16.915233612060547,
38.056243896484375,
-2.2344260215759277,
-0.37267863750457764,
-14.22056770324707,
-17.65019416809082,
4.812317848205566,
12.8... |
[H:23][c:10]1[c:8]([n:3][c:7]([n:4][c:9]1[N:12]([H:26])[H:27])[N:11]([H:24])[H:25])[H:22].[H:45][C@@:21]([C:6](=[O:2])[N:13]([H:28])[C:16]([H:33])([H:34])[H:35])([C@@:20]([H:44])([C:18]([H:39])([H:40])[H:41])[C:19]([H:42])([H:43])[C:17]([H:36])([H:37])[H:38])[N:14]([H:29])[C:5](=[O:1])[C:15]([H:30])([H:31])[H:32] | [
2.506859064102173,
-0.7232099771499634,
-4.785274982452393,
1.5282460451126099,
1.4543919563293457,
-0.6592040061950684,
-1.2567269802093506,
1.7904260158538818,
4.4027299880981445,
-0.1488330066204071,
1.2912479639053345,
2.3821959495544434,
1.4937889575958252,
-0.7843130230903625,
-4.1... | [
-620516
] | [
5.170173645019531,
0.737264096736908,
-0.29154476523399353,
7.669435024261475,
-8.506525993347168,
-4.73225736618042,
-5.065159797668457,
19.243846893310547,
36.26604080200195,
-1.1315199136734009,
-2.2303574085235596,
-19.002967834472656,
4.693418025970459,
-12.742327690124512,
-35.6623... |
[H:37][c:15]1[c:11]([c:17]([c:18]([c:16]([c:22]1[C:27]([H:46])([H:47])[S:7][c:20]2[c:13]([c:12]([c:19]3[c:21]([c:14]2[H:36])[S:6][C:10](=[N:5]3)[N:23]([H:39])[H:40])[H:34])[H:35])[H:38])[Cl:4])[Cl:3])[H:33].[H:58][C@@:32]([C:9](=[O:2])[N:24]([H:41])[C:28]([H:48])([H:49])[H:50])([C:31]([H:57])([C:29]([H:51])([H:52])[H:5... | [
-4.715760231018066,
2.3716681003570557,
-1.5359339714050293,
-1.6755870580673218,
-0.7535809874534607,
-4.747721195220947,
2.6650779247283936,
-4.002598762512207,
7.100801944732666,
4.368165016174316,
-3.8953659534454346,
4.408714771270752,
4.820100784301758,
3.4985709190368652,
2.199079... | [
-1845042.375
] | [
-5.283877372741699,
5.886119365692139,
6.0957722663879395,
4.40949821472168,
3.3531556129455566,
8.567924499511719,
-4.981249809265137,
5.406002998352051,
-9.259516716003418,
-12.521562576293945,
6.131511688232422,
-2.031829595565796,
1.1261422634124756,
-22.85232925415039,
-11.548591613... |
[H:37][c:15]1[c:11]([c:17]([c:18]([c:16]([c:22]1[C:27]([H:46])([H:47])[S:7][c:20]2[c:13]([c:12]([c:19]3[c:21]([c:14]2[H:36])[S:6][C:10](=[N:5]3)[N:23]([H:39])[H:40])[H:34])[H:35])[H:38])[Cl:4])[Cl:3])[H:33].[H:58][C@@:32]([C:9](=[O:2])[N:24]([H:41])[C:28]([H:48])([H:49])[H:50])([C:31]([H:57])([C:29]([H:51])([H:52])[H:5... | [
4.701290130615234,
-2.2601919174194336,
2.044080972671509,
4.54849100112915,
0.2779330015182495,
-2.3227429389953613,
-6.037332057952881,
4.656308174133301,
3.417426109313965,
-5.204851150512695,
4.4371819496154785,
0.355320006608963,
-5.134181022644043,
-3.5015718936920166,
-0.967153012... | [
-1845041.75
] | [
-1.103877305984497,
-5.204494953155518,
7.5737996101379395,
-11.826312065124512,
-1.481473445892334,
1.3992782831192017,
9.777959823608398,
-7.249022483825684,
-2.2762534618377686,
8.621013641357422,
-7.58387565612793,
7.070645332336426,
10.530497550964355,
21.158527374267578,
-9.5774593... |
[H:23][c:10]1[c:8]([n:3][c:7]([n:4][c:9]1[N:12]([H:26])[H:27])[N:11]([H:24])[H:25])[H:22].[H:45][C@@:21]([C:6](=[O:2])[N:13]([H:28])[C:16]([H:33])([H:34])[H:35])([C@@:20]([H:44])([C:18]([H:39])([H:40])[H:41])[C:19]([H:42])([H:43])[C:17]([H:36])([H:37])[H:38])[N:14]([H:29])[C:5](=[O:1])[C:15]([H:30])([H:31])[H:32] | [
-4.019792079925537,
-0.18004900217056274,
0.6243929862976074,
-0.5812569856643677,
1.600064992904663,
0.7202950119972229,
6.013163089752197,
2.0171849727630615,
-0.3569819927215576,
4.473669052124023,
0.5256209969520569,
0.6259639859199524,
-3.590791940689087,
-1.324107050895691,
0.61155... | [
-620510.3125
] | [
10.674140930175781,
0.48680680990219116,
-0.04166026413440704,
-3.134150981903076,
-8.564308166503906,
-12.89565658569336,
9.944730758666992,
32.72602844238281,
-27.45453643798828,
1.6028612852096558,
-16.673860549926758,
0.44228634238243103,
-36.29353332519531,
19.657346725463867,
1.584... |
[H:23][c:10]1[c:8]([n:3][c:7]([n:4][c:9]1[N:12]([H:26])[H:27])[N:11]([H:24])[H:25])[H:22].[H:45][C@@:21]([C:6](=[O:2])[N:13]([H:28])[C:16]([H:33])([H:34])[H:35])([C@@:20]([H:44])([C:18]([H:39])([H:40])[H:41])[C:19]([H:42])([H:43])[C:17]([H:36])([H:37])[H:38])[N:14]([H:29])[C:5](=[O:1])[C:15]([H:30])([H:31])[H:32] | [
-3.8613860607147217,
-0.26513901352882385,
-1.3223329782485962,
-1.1664520502090454,
0.8551099896430969,
1.1955080032348633,
5.191040992736816,
1.5618770122528076,
3.3969271183013916,
3.743983030319214,
-0.1462019979953766,
2.655034065246582,
-3.2506439685821533,
-1.2176159620285034,
-1.... | [
-620510.375
] | [
9.666343688964844,
-0.4114834666252136,
5.1200385093688965,
5.030348777770996,
-0.22291894257068634,
-14.659905433654785,
7.408804893493652,
40.73149871826172,
14.254965782165527,
-0.2777346968650818,
-15.162035942077637,
4.49811315536499,
-37.143280029296875,
17.612524032592773,
-3.2350... |
[H:23][c:10]1[c:8]([n:3][c:7]([n:4][c:9]1[N:12]([H:26])[H:27])[N:11]([H:24])[H:25])[H:22].[H:45][C@@:21]([C:6](=[O:2])[N:13]([H:28])[C:16]([H:33])([H:34])[H:35])([C@@:20]([H:44])([C:18]([H:39])([H:40])[H:41])[C:19]([H:42])([H:43])[C:17]([H:36])([H:37])[H:38])[N:14]([H:29])[C:5](=[O:1])[C:15]([H:30])([H:31])[H:32] | [
-1.0666810274124146,
3.8040380477905273,
2.593492031097412,
-2.0080831050872803,
-0.035378001630306244,
-0.37031400203704834,
2.2496631145477295,
-3.0966529846191406,
-3.250447988510132,
0.6656249761581421,
-1.7603130340576172,
-2.125088930130005,
-2.003490924835205,
3.0354180335998535,
... | [
-620519.4375
] | [
4.3202223777771,
-5.124566078186035,
-3.7543532848358154,
-4.415380954742432,
-2.826890707015991,
10.28642463684082,
16.828044891357422,
-35.42809295654297,
-13.105795860290527,
-2.952291250228882,
12.903685569763184,
11.426539421081543,
9.63601303100586,
34.168373107910156,
16.348180770... |
[H:23][c:10]1[c:8]([n:3][c:7]([n:4][c:9]1[N:12]([H:26])[H:27])[N:11]([H:24])[H:25])[H:22].[H:45][C@@:21]([C:6](=[O:2])[N:13]([H:28])[C:16]([H:33])([H:34])[H:35])([C@@:20]([H:44])([C:18]([H:39])([H:40])[H:41])[C:19]([H:42])([H:43])[C:17]([H:36])([H:37])[H:38])[N:14]([H:29])[C:5](=[O:1])[C:15]([H:30])([H:31])[H:32] | [
3.405648946762085,
-1.077983021736145,
-3.8131699562072754,
0.4976170063018799,
1.4868559837341309,
0.14726600050926208,
-5.436610221862793,
0.7601789832115173,
2.9025120735168457,
-4.400950908660889,
0.3034049868583679,
0.8341090083122253,
3.003964900970459,
-0.6349340081214905,
-2.7512... | [
-620512.375
] | [
4.302616596221924,
-5.831916332244873,
-7.369657039642334,
4.168978214263916,
-4.512463092803955,
-8.801584243774414,
-0.25373131036758423,
19.513174057006836,
40.2319450378418,
-7.86257791519165,
0.31471216678619385,
-13.458294868469238,
36.605621337890625,
7.288077354431152,
-14.733316... |
[H:23][c:10]1[c:8]([n:3][c:7]([n:4][c:9]1[N:12]([H:26])[H:27])[N:11]([H:24])[H:25])[H:22].[H:45][C@@:21]([C:6](=[O:2])[N:13]([H:28])[C:16]([H:33])([H:34])[H:35])([C@@:20]([H:44])([C:18]([H:39])([H:40])[H:41])[C:19]([H:42])([H:43])[C:17]([H:36])([H:37])[H:38])[N:14]([H:29])[C:5](=[O:1])[C:15]([H:30])([H:31])[H:32] | [
-1.3172249794006348,
-4.448092937469482,
-0.9833260178565979,
-1.9563740491867065,
0.24725399911403656,
0.3853209912776947,
2.336153030395508,
4.037933826446533,
1.8803609609603882,
0.7044960260391235,
2.430459976196289,
1.3188450336456299,
-2.2066469192504883,
-3.6114649772644043,
-1.06... | [
-620520.5
] | [
4.686382293701172,
5.481350898742676,
2.2539055347442627,
-5.594820022583008,
-0.8982037305831909,
-11.246367454528809,
13.493691444396973,
36.456398010253906,
13.11117935180664,
-7.31560754776001,
-17.527385711669922,
7.705702304840088,
7.646714687347412,
-37.529537200927734,
-5.2097020... |
[H:23][c:10]1[c:8]([n:3][c:7]([n:4][c:9]1[N:12]([H:26])[H:27])[N:11]([H:24])[H:25])[H:22].[H:45][C@@:21]([C:6](=[O:2])[N:13]([H:28])[C:16]([H:33])([H:34])[H:35])([C:20]([H:43])([H:44])[C:19]([H:42])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[H:41])[N:14]([H:29])[C:5](=[O:1])[C:15]([H:30])([H:31])[H:32] | [
4.013647079467773,
-0.8421229720115662,
-0.9031230211257935,
1.731397032737732,
-1.030364990234375,
2.997891902923584,
-2.6731560230255127,
2.2355899810791016,
-0.6958270072937012,
-4.149746894836426,
3.4532699584960938,
0.685073971748352,
3.1609530448913574,
0.01246699970215559,
-1.1015... | [
-620515.6875
] | [
3.0185251235961914,
-7.7550764083862305,
5.954381942749023,
-2.9707283973693848,
-2.91436505317688,
-9.733551025390625,
13.260225296020508,
-35.21409225463867,
-18.0625,
0.46850958466529846,
10.150673866271973,
9.420541763305664,
15.78072738647461,
-2.7468013763427734,
-14.97255802154541... |
[H:48][c:21]1[c:22]([c:28]([c:32]2[c:31]([c:27]1[H:54])[C:15](=[C:14]([N:34]2[H:57])[H:43])[C:40]([H:69])([H:70])[C@@:41]([H:71])([C:10](=[O:3])[N:35]([H:58])[C:39]([H:66])([H:67])[H:68])[N:36]([H:59])[C:9](=[O:2])[C:38]([H:63])([H:64])[H:65])[H:55])[H:49].[H:47][c:20]1[c:18]([c:16]([n:5][c:17]([c:19]1[H:46])[C:13]2=[C... | [
-3.1492550373077393,
-1.475746989250183,
1.1641210317611694,
8.22797679901123,
0.9300320148468018,
4.350290775299072,
8.236669540405273,
3.0832200050354004,
0.8036059737205505,
-5.79728889465332,
-3.899383068084717,
-0.7974979877471924,
-7.61507511138916,
-5.841848850250244,
-2.126140117... | [
-1576233.25
] | [
-4.249924659729004,
-6.294183731079102,
-4.885672569274902,
1.3655155897140503,
-3.9667813777923584,
1.065665364265442,
-11.754585266113281,
-2.2939090728759766,
1.2521120309829712,
-14.189173698425293,
-24.83911895751953,
13.192039489746094,
5.468876361846924,
4.287277698516846,
5.50885... |
[H:43][C@@:21]12[C@@:23]([C@:22]([C@@:20]([O:5][C@@:19]1([O:9][P@@:24](=[O:3])([O:10]2)[O:8][H:28])[H:41])([H:42])[C:18]([H:39])([H:40])[O:4][H:25])([H:44])[O:6][H:26])([H:45])[O:7][H:27].[H:31][C:15]([H:32])([H:33])[C:11](=[O:1])[N:14]([H:30])[C:17]([H:37])([H:38])[C:12](=[O:2])[N:13]([H:29])[C:16]([H:34])([H:35])[H:3... | [
1.36899995803833,
2.695892095565796,
-0.6265689730644226,
-3.274890899658203,
3.409636974334717,
0.41315099596977234,
4.642615795135498,
-2.4473400115966797,
2.1975290775299072,
-1.0459280014038086,
-4.1500067710876465,
-2.2227120399475098,
1.0803639888763428,
-3.708456039428711,
-0.5473... | [
-1026078.3125
] | [
0.8984397053718567,
2.676513195037842,
12.081579208374023,
7.646368503570557,
-9.166848182678223,
7.504363059997559,
-8.450483322143555,
-2.873683214187622,
-16.512441635131836,
-0.35926583409309387,
3.8447556495666504,
5.3599467277526855,
22.75520133972168,
14.192378997802734,
16.049051... |
[H:23][c:10]1[c:8]([n:3][c:7]([n:4][c:9]1[N:12]([H:26])[H:27])[N:11]([H:24])[H:25])[H:22].[H:45][C@@:21]([C:6](=[O:2])[N:13]([H:28])[C:16]([H:33])([H:34])[H:35])([C@@:20]([H:44])([C:18]([H:39])([H:40])[H:41])[C:19]([H:42])([H:43])[C:17]([H:36])([H:37])[H:38])[N:14]([H:29])[C:5](=[O:1])[C:15]([H:30])([H:31])[H:32] | [
4.054844856262207,
0.2290479987859726,
0.4326609969139099,
0.5487650036811829,
-1.2956500053405762,
0.9929879903793335,
-6.13789176940918,
-2.0781290531158447,
0.24627399444580078,
-4.562527179718018,
-0.3996819853782654,
0.7603719830513,
3.684180974960327,
1.3716100454330444,
0.20836800... | [
-620509.75
] | [
-11.093169212341309,
0.38026314973831177,
0.811269998550415,
1.735425353050232,
6.993000030517578,
-13.786844253540039,
-10.909977912902832,
-39.23640060424805,
-15.918521881103516,
-1.0400220155715942,
15.968057632446289,
-3.978898048400879,
35.64894104003906,
-21.2008113861084,
4.30504... |
[H:23][c:10]1[c:8]([n:3][c:7]([n:4][c:9]1[N:12]([H:26])[H:27])[N:11]([H:24])[H:25])[H:22].[H:45][C@@:21]([C:6](=[O:2])[N:13]([H:28])[C:16]([H:33])([H:34])[H:35])([C@@:20]([H:44])([C:18]([H:39])([H:40])[H:41])[C:19]([H:42])([H:43])[C:17]([H:36])([H:37])[H:38])[N:14]([H:29])[C:5](=[O:1])[C:15]([H:30])([H:31])[H:32] | [
-3.7480649948120117,
-3.3285670280456543,
2.212833881378174,
-1.7439429759979248,
0.8577589988708496,
1.0169340372085571,
2.4695780277252197,
3.943603038787842,
-1.6999200582504272,
0.8507609963417053,
2.5289320945739746,
-0.7301080226898193,
-2.5841119289398193,
-3.0828449726104736,
1.9... | [
-620515.6875
] | [
-5.146790504455566,
1.0702307224273682,
-0.37923625111579895,
-6.842043876647949,
-8.805601119995117,
-4.067093372344971,
14.145888328552246,
28.00763511657715,
-25.96332359313965,
-5.426308631896973,
-20.159732818603516,
0.3054746091365814,
-13.940550804138184,
-32.249732971191406,
14.6... |
[H:43][C@@:21]12[C@@:23]([C@:22]([C@@:20]([O:5][C@@:19]1([O:9][P@@:24](=[O:3])([O:10]2)[O:8][H:28])[H:41])([H:42])[C:18]([H:39])([H:40])[O:4][H:25])([H:44])[O:6][H:26])([H:45])[O:7][H:27].[H:31][C:15]([H:32])([H:33])[C:11](=[O:1])[N:14]([H:30])[C:17]([H:37])([H:38])[C:12](=[O:2])[N:13]([H:29])[C:16]([H:34])([H:35])[H:3... | [
1.0941410064697266,
-3.4075839519500732,
3.519123077392578,
-3.1096301078796387,
-1.7076239585876465,
0.3305310010910034,
4.464951038360596,
1.632200002670288,
1.0910320281982422,
-1.1543560028076172,
0.0922359973192215,
-3.437664031982422,
0.87397700548172,
0.46892499923706055,
-1.66039... | [
-1026068.8125
] | [
5.748983860015869,
-1.2670735120773315,
0.5464547872543335,
8.99532699584961,
-0.10574440658092499,
3.049421787261963,
-6.409207344055176,
-4.445272922515869,
-18.020658493041992,
-0.3879401683807373,
4.811224460601807,
3.6859076023101807,
24.669403076171875,
14.510551452636719,
17.25771... |
[H:44][C@@:22]([C:14](=[O:4])[N:15]([H:29])[C:18]([H:34])([H:35])[H:36])([C@@:23]([H:45])([C:21]([H:41])([H:42])[H:43])[O:7][H:26])[N:16]([H:30])[C:11](=[O:1])[C:17]([H:31])([H:32])[H:33].[H:37][C:19]([H:38])([C:12](=[O:2])[O:6][H:25])[C:20]([H:39])([H:40])[C:13](=[O:3])[O:10][P:24](=[O:5])([O:8][H:27])[O:9][H:28] | [
0.793408989906311,
0.06248199939727783,
-2.780371904373169,
1.0928889513015747,
4.317988872528076,
2.4930570125579834,
-2.3931009769439697,
3.6736629009246826,
-0.8866689801216125,
3.32930588722229,
-2.5487220287323,
0.4968709945678711,
-1.8061729669570923,
2.2045950889587402,
-3.6147229... | [
-1026103.5
] | [
4.295680522918701,
19.90074920654297,
-12.593384742736816,
-19.47653579711914,
-4.27623176574707,
19.402170181274414,
27.664363861083984,
-39.777061462402344,
-13.762584686279297,
-6.728987693786621,
1.1288174390792847,
-2.6424551010131836,
15.523215293884277,
11.786382675170898,
9.92400... |
[H:48][c:21]1[c:22]([c:28]([c:32]2[c:31]([c:27]1[H:54])[C:15](=[C:14]([N:34]2[H:57])[H:43])[C:40]([H:69])([H:70])[C@@:41]([H:71])([C:10](=[O:3])[N:35]([H:58])[C:39]([H:66])([H:67])[H:68])[N:36]([H:59])[C:9](=[O:2])[C:38]([H:63])([H:64])[H:65])[H:55])[H:49].[H:47][c:20]1[c:18]([c:16]([n:5][c:17]([c:19]1[H:46])[C:13]2=[C... | [
2.7193830013275146,
0.1172339990735054,
4.739044189453125,
-1.285457968711853,
1.8308340311050415,
-5.140210151672363,
2.8879380226135254,
1.6021829843521118,
-2.4965760707855225,
0.21972399950027466,
-2.4298551082611084,
2.731365919113159,
-1.4892200231552124,
-4.491281986236572,
1.4158... | [
-1576239.625
] | [
-5.045559406280518,
-8.255232810974121,
-5.88859748840332,
6.49048376083374,
0.9579382538795471,
5.015414714813232,
-11.726279258728027,
2.6589059829711914,
11.308504104614258,
-13.586715698242188,
-23.914579391479492,
12.545896530151367,
4.901640892028809,
4.9973225593566895,
4.79021787... |
[H:48][c:21]1[c:22]([c:28]([c:32]2[c:31]([c:27]1[H:54])[C:15](=[C:14]([N:34]2[H:57])[H:43])[C:40]([H:69])([H:70])[C@@:41]([H:71])([C:10](=[O:3])[N:35]([H:58])[C:39]([H:66])([H:67])[H:68])[N:36]([H:59])[C:9](=[O:2])[C:38]([H:63])([H:64])[H:65])[H:55])[H:49].[H:47][c:20]1[c:18]([c:16]([n:5][c:17]([c:19]1[H:46])[C:13]2=[C... | [
4.567812919616699,
4.7341108322143555,
3.672961950302124,
-5.40199613571167,
-3.755270004272461,
-1.3409780263900757,
-1.1884609460830688,
-1.9674949645996094,
-3.305311918258667,
1.9928040504455566,
2.2640650272369385,
1.6856969594955444,
0.17364299297332764,
0.32903099060058594,
0.3559... | [
-1576236
] | [
-3.0470526218414307,
-5.9881391525268555,
-5.564886093139648,
10.847023010253906,
0.6713976263999939,
-2.3074488639831543,
-2.846998691558838,
-4.446225166320801,
9.364921569824219,
-15.435445785522461,
-24.88347053527832,
14.006693840026855,
6.296191692352295,
4.778285980224609,
5.52748... |
[H:48][c:21]1[c:22]([c:28]([c:32]2[c:31]([c:27]1[H:54])[C:15](=[C:14]([N:34]2[H:57])[H:43])[C:40]([H:69])([H:70])[C@@:41]([H:71])([C:10](=[O:3])[N:35]([H:58])[C:39]([H:66])([H:67])[H:68])[N:36]([H:59])[C:9](=[O:2])[C:38]([H:63])([H:64])[H:65])[H:55])[H:49].[H:47][c:20]1[c:18]([c:16]([n:5][c:17]([c:19]1[H:46])[C:13]2=[C... | [
-1.7119230031967163,
-4.4427409172058105,
1.2770570516586304,
0.5616440176963806,
6.263702869415283,
1.4943879842758179,
1.3440330028533936,
2.820746898651123,
3.014173984527588,
-4.295065879821777,
-6.903962135314941,
-0.7152420282363892,
-6.12204122543335,
-8.844547271728516,
-2.036899... | [
-1576237.125
] | [
-4.208245277404785,
-6.704247951507568,
-5.956845283508301,
5.080423831939697,
-9.01172924041748,
2.0811538696289062,
8.222797393798828,
1.5914098024368286,
-11.191347122192383,
-14.555965423583984,
-24.349885940551758,
13.392939567565918,
6.103643894195557,
4.342265605926514,
5.17851257... |
[H:40][c:15]1[c:14]([c:18]([c:22]([c:23]([c:19]1[H:44])/[C:12](=[C:11](\[H:36])/[C:8](=[O:1])[N:25]([H:45])[O:6][H:35])/[H:37])[O:7][C:29]([H:50])([H:51])[c:24]2[c:20]([c:16]([c:13]([c:17]([c:21]2[Cl:5])[H:42])[H:38])[H:41])[Cl:4])[H:43])[H:39].[H:61][C@:34]1([C:33]([C:32]([C:31]([N:27]1[C:9](=[O:2])[C:28]([H:47])([H:4... | [
-4.013069152832031,
-1.5466350317001343,
-3.53206205368042,
-1.3636499643325806,
1.1051559448242188,
6.875469207763672,
0.6576420068740845,
3.287285089492798,
4.49535608291626,
1.6389869451522827,
1.871129035949707,
0.5398240089416504,
2.76617693901062,
-1.8125929832458496,
-3.4834640026... | [
-1500718.125
] | [
-1.0936388969421387,
-4.266744136810303,
3.322303056716919,
10.052080154418945,
2.806628465652466,
-9.454472541809082,
6.291286945343018,
-9.044746398925781,
5.971463680267334,
3.12077260017395,
-8.388387680053711,
-5.393708229064941,
0.44717904925346375,
6.196596622467041,
9.92680549621... |
[H:39][c:13]1[c:12]([c:14]([c:20]2[c:22]([c:17]1[H:43])[C:7](=[O:1])[N:25]([C:10](=[N:6]2)[c:21]3[c:15]([c:18]([c:23]([c:19]([c:16]3[H:42])[H:45])[S:37](=[O:4])(=[O:5])[N:29]([H:52])[H:53])[H:44])[H:41])[H:48])[H:40])[H:38].[H:68][C@@:36]([C:9](=[O:3])[N:26]([H:49])[C:32]([H:59])([H:60])[H:61])([C:35]([H:66])([H:67])[C... | [
-2.7978029251098633,
2.9124810695648193,
-8.361064910888672,
4.811466217041016,
-3.589221954345703,
4.5675811767578125,
1.640265941619873,
-0.41292500495910645,
1.997270941734314,
-2.697798013687134,
2.647162914276123,
1.2338629961013794,
-3.032536029815674,
0.20821300148963928,
1.235553... | [
-1322382.625
] | [
-3.6110942363739014,
0.25669586658477783,
-7.189820289611816,
-4.5864996910095215,
8.057394027709961,
-4.138088703155518,
9.37082290649414,
9.136781692504883,
1.4202163219451904,
0.4833489656448364,
-25.474742889404297,
-37.098876953125,
-14.529829978942871,
18.322256088256836,
-35.77373... |
[H:40][c:17]1[c:13]([c:19]([c:15]([c:21]2[c:23]1-[c:24]3[c:18]([c:14]([c:20]([c:16]([c:22]3[C:12]2=[N:6][O:8][C:28]([H:47])([H:48])[C:10](=[O:2])[O:7][H:35])[H:39])[Cl:5])[H:37])[H:41])[H:38])[Cl:4])[H:36].[H:61][C@@:34]([C:11](=[O:3])[N:25]([H:42])[C:29]([H:49])([H:50])[H:51])([C:33]([H:59])([H:60])[C:32]([H:58])([C:3... | [
-2.2934141159057617,
-4.835082054138184,
0.539143979549408,
3.465682029724121,
0.42359599471092224,
-5.212086200714111,
-3.8196349143981934,
-2.454240083694458,
-2.9206340312957764,
-0.3956589996814728,
5.265161037445068,
1.1275379657745361,
7.267013072967529,
-1.702070951461792,
1.10783... | [
-1500750
] | [
3.3177528381347656,
-1.8301783800125122,
-1.2669928073883057,
9.225547790527344,
-30.110214233398438,
15.248364448547363,
4.735955715179443,
0.13110199570655823,
9.812314987182617,
6.459508895874023,
-5.595741271972656,
2.1901769638061523,
-7.308771133422852,
6.9437031745910645,
1.713040... |
[H:34][C:15]1([C:16]([C:17]1([H:38])[C:8]2=[N:5][N:9]([N:4]=[N:3]2)[H:22])([H:36])[H:37])[H:35].[H:45][C@@:21]([C:7](=[O:2])[N:10]([H:23])[C:13]([H:28])([H:29])[H:30])([C@@:20]([H:44])([C:18]([H:39])([H:40])[H:41])[C:19]([H:42])([H:43])[C:14]([H:31])([H:32])[H:33])[N:11]([H:24])[C:6](=[O:1])[C:12]([H:25])([H:26])[H:27] | [
-0.10748700052499771,
-2.5773329734802246,
-4.473237991333008,
2.916956901550293,
-1.4233180284500122,
-2.7245330810546875,
-0.6642420291900635,
1.3922460079193115,
3.874269962310791,
-0.08752399682998657,
0.25475600361824036,
3.890497922897339,
1.3996080160140991,
1.7773120403289795,
3.... | [
-620445.8125
] | [
5.609994888305664,
5.591390609741211,
7.113182067871094,
-11.4027099609375,
6.197166919708252,
2.8909072875976562,
-3.2244811058044434,
25.883529663085938,
-5.0660576820373535,
41.32880401611328,
3.7082912921905518,
-14.19986629486084,
-1.3768093585968018,
-34.85649490356445,
7.926163196... |
[H:40][c:15]1[c:14]([c:18]([c:22]([c:23]([c:19]1[H:44])/[C:12](=[C:11](\[H:36])/[C:8](=[O:1])[N:25]([H:45])[O:6][H:35])/[H:37])[O:7][C:29]([H:50])([H:51])[c:24]2[c:20]([c:16]([c:13]([c:17]([c:21]2[Cl:5])[H:42])[H:38])[H:41])[Cl:4])[H:43])[H:39].[H:61][C@:34]1([C:33]([C:32]([C:31]([N:27]1[C:9](=[O:2])[C:28]([H:47])([H:4... | [
1.983489990234375,
3.767258882522583,
3.497951030731201,
-1.0105479955673218,
1.1064200401306152,
-7.215120792388916,
-3.2942709922790527,
-0.5735160112380981,
-4.500692844390869,
-2.2295939922332764,
-1.2893749475479126,
-0.20561499893665314,
1.4504259824752808,
-3.0003750324249268,
3.5... | [
-1500718.25
] | [
1.9174809455871582,
2.2298083305358887,
-4.344572067260742,
-3.1401073932647705,
-8.525518417358398,
10.30677604675293,
8.345542907714844,
-8.617609024047852,
-7.049259185791016,
9.021502494812012,
-4.7884368896484375,
4.157987594604492,
-7.044846534729004,
1.3345586061477661,
-10.032146... |
[H:39][c:13]1[c:12]([c:14]([c:20]2[c:22]([c:17]1[H:43])[C:7](=[O:1])[N:25]([C:10](=[N:6]2)[c:21]3[c:15]([c:18]([c:23]([c:19]([c:16]3[H:42])[H:45])[S:37](=[O:4])(=[O:5])[N:29]([H:52])[H:53])[H:44])[H:41])[H:48])[H:40])[H:38].[H:68][C@@:36]([C:9](=[O:3])[N:26]([H:49])[C:32]([H:59])([H:60])[H:61])([C:35]([H:66])([H:67])[C... | [
3.6555631160736084,
-3.737567901611328,
7.702484130859375,
-4.232336044311523,
2.8715920448303223,
-4.349355220794678,
0.012810000218451023,
0.6454520225524902,
-2.8982350826263428,
1.1548019647598267,
-4.438877105712891,
-1.9602019786834717,
3.3870849609375,
-3.399749994277954,
-1.78754... | [
-1322375
] | [
1.1767851114273071,
-4.047056674957275,
6.95536470413208,
10.661494255065918,
-2.3777337074279785,
2.2631988525390625,
-5.962086200714111,
3.6149041652679443,
-9.853639602661133,
19.465744018554688,
-5.783323764801025,
42.5756950378418,
-24.40558433532715,
-7.459197521209717,
38.03231048... |
[H:36][c:17]1[c:16]([c:14]([n:9][c:13]([c:15]1[H:34])[C:27]([F:5])([F:6])[F:7])[C@@:28]([H:46])([C:8]#[N:1])[c:23]2[c:20]([c:18]([c:22]([c:19]([c:21]2[H:40])[H:38])[F:4])[H:37])[H:39])[H:35].[H:53][C@@:31]([C:12](=[O:3])[N:24]([H:41])[C:29]([H:47])([H:48])[H:49])([C@@:32]([H:54])([C:30]([H:50])([H:51])[H:52])[O:10][H:3... | [
4.078245162963867,
5.211822032928467,
-1.1285459995269775,
-3.2185590267181396,
-6.21130895614624,
-0.5801389813423157,
0.9743199944496155,
-2.9147629737854004,
-0.4410730004310608,
0.2909789979457855,
0.2713629901409149,
2.1304149627685547,
-0.5833650231361389,
9.548802375793457,
-1.634... | [
-1040194.375
] | [
-44.44429397583008,
-22.60478401184082,
-12.122793197631836,
-7.314215183258057,
0.06521541625261307,
-4.557281970977783,
-7.770329475402832,
8.86516284942627,
4.864378929138184,
2.2223117351531982,
5.813036918640137,
-6.799648284912109,
1.2251025438308716,
-17.7910213470459,
17.05402755... |
[H:26][C:11]1=[N:5][C:13]2=[C:12]([N:14]1[H:27])[C:7](=[O:1])[N:16]([C:8](=[O:2])[N:17]2[C:22]([H:39])([H:40])[H:41])[C:21]([H:36])([H:37])[H:38].[H:44][C@@:24]([C:10](=[O:4])[N:15]([H:28])[C:20]([H:33])([H:34])[H:35])([C:23]([H:42])([H:43])[S:6][H:25])[N:18]([H:29])[C:9](=[O:3])[C:19]([H:30])([H:31])[H:32] | [
1.5636450052261353,
-0.32082900404930115,
0.3965129852294922,
4.820965766906738,
2.7862091064453125,
0.7332770228385925,
-4.746635913848877,
0.7543200254440308,
-2.4984920024871826,
-3.1384549140930176,
-2.3025429248809814,
0.3607349991798401,
5.0792741775512695,
-1.2666720151901245,
3.1... | [
-963320.8125
] | [
-7.366150856018066,
5.26590633392334,
-10.283729553222656,
-2.0521178245544434,
-5.255405902862549,
1.6038241386413574,
-1.4693413972854614,
2.147371292114258,
7.771705150604248,
1.2804341316223145,
10.796192169189453,
-6.409679412841797,
10.778470993041992,
18.524208068847656,
-2.540405... |
[H:44][C@@:24]([C:9](=[O:4])[N:17]([H:29])[C:20]([H:34])([H:35])[H:36])([C:23]([H:43])([C:21]([H:37])([H:38])[H:39])[C:22]([H:40])([H:41])[H:42])[N:18]([H:30])[C:8](=[O:3])[C:19]([H:31])([H:32])[H:33].[H:26][N:14]1[C:11]2=[C:12]([N:15]([C:7]1=[O:2])[H:27])[N:16]([C:10](=[S:5])[N:13]([C:6]2=[O:1])[H:25])[H:28] | [
-1.1605160236358643,
1.4538429975509644,
-4.46524715423584,
-6.372435092926025,
1.4538060426712036,
-3.1800498962402344,
3.395348072052002,
-2.6988039016723633,
1.5305900573730469,
0.18069300055503845,
-2.852411985397339,
2.535202980041504,
0.05434900149703026,
2.6257500648498535,
0.0825... | [
-963322.3125
] | [
-0.6536411643028259,
-0.6583132743835449,
-3.7820303440093994,
5.628543376922607,
-10.963460922241211,
6.057652950286865,
-10.179044723510742,
3.888126850128174,
0.4161105453968048,
-1.566136360168457,
9.633951187133789,
-11.323516845703125,
0.4595519006252289,
2.977961778640747,
4.38148... |
[H:36][c:16]1[c:14]([c:18]([c:15]([c:17]([c:19]1[C:28]([H:53])([H:54])[C@@:29]([H:55])([C:12](=[O:3])[N:21]([H:39])[C:27]([H:51])([H:52])[C:7]#[C:6][Br:5])[N:22]([H:40])[C:10](=[O:1])[C:24]([H:42])([H:43])[H:44])[H:37])[H:35])[O:8][H:32])[H:34].[H:58][C@@:31]([C:13](=[O:4])[N:20]([H:38])[C:26]([H:48])([H:49])[H:50])([C... | [
-0.992343008518219,
4.961087226867676,
4.55332612991333,
-1.107956051826477,
-2.3941400051116943,
-4.645577907562256,
2.425985097885132,
2.459420919418335,
2.186609983444214,
0.2978129982948303,
-6.1671600341796875,
-2.672631025314331,
6.878406047821045,
-0.30809301137924194,
4.455887794... | [
-2726996.5
] | [
-2.016014337539673,
-0.992226243019104,
2.1743452548980713,
7.627158164978027,
-2.4757750034332275,
-3.127310037612915,
-11.77637004852295,
-3.3157145977020264,
10.351461410522461,
4.503078460693359,
7.8865437507629395,
1.6632550954818726,
-51.92731857299805,
1.126953363418579,
-22.74584... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.