smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
8.320944786071777,
-2.415684938430786,
1.3714760541915894,
7.920421123504639,
-1.4837909936904907,
0.24340400099754333,
8.44133472442627,
-0.522379994392395,
0.3152720034122467,
8.149951934814453,
-1.9202920198440552,
-0.734902024269104,
6.513527870178223,
-1.2569470405578613,
0.33111798... | [
-886517
] | [
-7.257777214050293,
5.83220100402832,
-6.07183313369751,
11.93124008178711,
0.12532468140125275,
-1.884330153465271,
-1.7154656648635864,
-3.760934591293335,
-1.3033251762390137,
-0.4988132417201996,
2.4393489360809326,
3.0487327575683594,
-5.6094136238098145,
-0.31099697947502136,
2.581... |
[H:50][c:6]1[c:5]([c:4]([c:9]([c:8]2[c:7]1[C@@:18]([O:17][C:15]2=[O:16])([H:49])[N:19]3[C:20](=[O:21])[C:22]([C:24]([C@@:27]3([H:28])[C:29](=[O:30])[N:31]([H:32])[C:33]([H:34])([H:35])[C@:36]4([C:37]([C:39]([C:41]([O:44]4)([H:42])[H:43])([H:40])[H:45])([H:38])[H:46])[H:47])([H:25])[H:26])([H:23])[H:48])[O:10][C:11]([H:... | [
-3.555428981781006,
-2.1657869815826416,
-1.4290709495544434,
-4.3444318771362305,
-1.9952139854431152,
-2.161792039871216,
-2.3501200675964355,
-2.047494888305664,
-2.159053087234497,
-1.153941035270691,
-1.880660057067871,
-1.5402770042419434,
-0.14810599386692047,
-1.3959310054779053,
... | [
-886512.0625
] | [
-10.730929374694824,
-0.7825209498405457,
2.3416965007781982,
0.7750075459480286,
0.3497745096683502,
1.6935125589370728,
6.900985240936279,
-4.467805862426758,
-2.225686550140381,
3.2893714904785156,
1.2313826084136963,
4.837204933166504,
0.3150821328163147,
-1.6822662353515625,
4.66651... |
[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:31])[H:32... | [
1.7786420583724976,
1.1116540431976318,
2.3855669498443604,
1.708886981010437,
1.1864089965820312,
3.4733870029449463,
2.3625919818878174,
0.22789600491523743,
2.1216440200805664,
2.23807692527771,
2.0067429542541504,
1.9724329710006714,
0.47984498739242554,
1.0284550189971924,
1.8220460... | [
-886474.4375
] | [
10.037640571594238,
-4.541151523590088,
3.9764599800109863,
0.43001073598861694,
-0.14537572860717773,
-1.546958088874817,
-0.10465344786643982,
2.9821488857269287,
0.2633815109729767,
-0.8382936716079712,
-0.2737242579460144,
0.41783827543258667,
-10.580446243286133,
0.25612786412239075,
... |
[H+:19].[H+:45].[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C-:42]([H:43])[H:44])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C-:16]([H:17])[H:18])[C:6](=[O:7])[O:5][C:2]... | [
-0.5367439985275269,
-2.703197956085205,
1.2970260381698608,
0.9011669754981995,
-3.3241560459136963,
0.8059390187263489,
1.1998059749603271,
-4.017519950866699,
1.4742779731750488,
0.7489659786224365,
-3.7422289848327637,
-0.23699800670146942,
1.8174489736557007,
-2.5251920223236084,
0.... | [
-885959.8125
] | [
40.3403434753418,
-3.5273587703704834,
-190.01983642578125,
-235.17193603515625,
-120.66152954101562,
-43.088165283203125,
12.171699523925781,
-67.41090393066406,
48.7637825012207,
-10.714665412902832,
-8.835160255432129,
29.357656478881836,
209.15283203125,
119.86376190185547,
185.05102... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-9.295952796936035,
0.03816299885511398,
1.1795250177383423,
-8.43184757232666,
0.20178300142288208,
-0.05824499949812889,
-8.648870468139648,
-0.5842829942703247,
-0.7911999821662903,
-8.592432975769043,
1.1739460229873657,
-0.5356799960136414,
-7.059598922729492,
0.09677299857139587,
0... | [
-886513.125
] | [
9.586892127990723,
-0.538726806640625,
-5.586178779602051,
-11.315852165222168,
4.200214862823486,
-4.401916980743408,
1.2468492984771729,
3.2849459648132324,
1.4015207290649414,
0.2825503349304199,
-5.201026439666748,
1.32563054561615,
4.3439555168151855,
-1.0435391664505005,
4.22553443... |
[H+:48].[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C-:11]([C:9]([N:8]([C:45]([C:42]3([H:43])[H:44])([H:46])[H:47])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:10])[H:50])[H:49... | [
6.227512836456299,
3.9401650428771973,
0.789680004119873,
5.051384925842285,
3.746026039123535,
-0.09362400323152542,
4.328187942504883,
4.631594181060791,
0.11201000213623047,
5.14647912979126,
3.7455220222473145,
-1.1952019929885864,
4.3634490966796875,
2.3112258911132812,
0.1025639995... | [
-885929.9375
] | [
56.244781494140625,
12.741040229797363,
-332.66534423828125,
-100.92084503173828,
0.2446894347667694,
-10.552812576293945,
9.723759651184082,
-46.14137268066406,
-5.410062789916992,
18.1655330657959,
3.3886935710906982,
17.71462059020996,
84.06147766113281,
61.92120361328125,
47.18091964... |
[H:53][c:9]1[c:8]([c:13]([c:12]([c:11]([c:10]1[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[N:14]([H:41])[C:15]([H:16])([H:17])[C:18](=[O:19])[N:20]([H:40])\[C:21](=[C:22](\[H:39])/[C:23](=[C-:24]/[O:33][C:34]([H:35])([H:36])[H:37])/[H:38])\[C:26](=[C:25]=[O+:28][C:29]([H:30])([H:31])[H:... | [
-5.724717140197754,
-2.4598519802093506,
1.97940194606781,
-6.354015827178955,
-2.083242893218994,
2.5958919525146484,
-6.114703178405762,
-2.8228769302368164,
1.007841944694519,
-5.08988094329834,
-3.2471399307250977,
2.34393310546875,
-4.971014022827148,
-1.5261210203170776,
1.33409500... | [
-885880.5625
] | [
67.9565658569336,
-108.38578796386719,
-141.88177490234375,
-91.79090881347656,
63.26511001586914,
90.1032943725586,
-34.24889373779297,
-30.803312301635742,
30.012712478637695,
3.130875825881958,
-6.700484275817871,
12.50467586517334,
-213.6587677001953,
204.67518615722656,
224.31318664... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-6.712831974029541,
-1.7950739860534668,
-1.561684012413025,
-5.877566814422607,
-2.041471004486084,
-0.33691099286079407,
-6.504561901092529,
-1.6437560319900513,
0.48197299242019653,
-5.680829048156738,
-3.1105589866638184,
-0.2552410066127777,
-4.781149864196777,
-1.4753730297088623,
... | [
-885980.0625
] | [
10.940418243408203,
25.62897300720215,
-101.26124572753906,
-203.69186401367188,
-114.92402648925781,
3.355285406112671,
5.628615856170654,
-19.347858428955078,
5.384033203125,
-11.27490520477295,
-8.300861358642578,
7.933602809906006,
159.7391815185547,
192.86231994628906,
45.1725807189... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-5.797130107879639,
-4.365149021148682,
0.300229012966156,
-4.6789422035217285,
-3.827316999435425,
-0.5724359750747681,
-3.8406291007995605,
-4.530281066894531,
-0.6274409890174866,
-5.027375221252441,
-3.6359689235687256,
-1.593587040901184,
-4.218970775604248,
-2.6010749340057373,
-0.... | [
-886516.4375
] | [
7.760612964630127,
7.36698055267334,
-2.8845465183258057,
-2.190880298614502,
-9.738154411315918,
-6.1241350173950195,
-3.091444969177246,
2.679517984390259,
-0.7823892831802368,
2.179936408996582,
-1.1556205749511719,
3.2200257778167725,
-0.48014724254608154,
4.249331474304199,
3.773623... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
2.0055410861968994,
2.903918981552124,
0.6842589974403381,
3.4762001037597656,
3.167978048324585,
0.39996299147605896,
3.615767002105713,
3.4799749851226807,
-0.6395260095596313,
3.8830809593200684,
3.925568103790283,
1.0750880241394043,
4.260865211486816,
1.9973429441452026,
0.639470994... | [
-886512.3125
] | [
9.818632125854492,
-3.2703793048858643,
-1.7469005584716797,
-9.028725624084473,
10.34744930267334,
-3.8389296531677246,
0.9111220240592957,
0.07947372645139694,
4.873631954193115,
-0.24982640147209167,
-2.3861114978790283,
-2.725351095199585,
1.8073359727859497,
-6.038808822631836,
3.84... |
[H+:14].[H+:44].[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C-:42]([H:43])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C:15](=[N:13][C:11](=[O:12])[N:10]2[H:21])[H:20])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:5... | [
-8.180810928344727,
-0.4908750057220459,
-0.9734389781951904,
-6.69740104675293,
-1.081684947013855,
-1.300860047340393,
-6.613594055175781,
-2.0013229846954346,
-0.9306759834289551,
-6.554121017456055,
-1.1373440027236938,
-2.3925509452819824,
-5.869637966156006,
-0.42439499497413635,
-... | [
-885882
] | [
49.81891632080078,
-4.731807708740234,
-359.4444274902344,
-285.456787109375,
-103.8038558959961,
-171.46853637695312,
-12.511982917785645,
-108.73345184326172,
23.090974807739258,
-7.594724655151367,
-5.768392086029053,
-3.5220770835876465,
114.25437927246094,
312.018310546875,
191.6370... |
[H+:48].[H:49]/[C-:11]=[N+:12](\[C:13](=[O:14])[C:15]([H:16])([H:17])[O:18]/[C:19](=[C:21]\1/[C:22](=[C:23]2[C-:24]([C:25](=[C:26]([C:27](=[C:28]2[O:29]1)[H:30])[H:31])[O:32][C:33]([H:34])([H:35])[H:36])[H:37])[C:38]([H:39])([H:40])[H:41])/[O-:20])/[C:42]([H:43])([H:44])[C:45]([H:46])([H:47])[N+:8](=[C:9]([H:10])[H:50]... | [
-6.901548862457275,
-3.5759849548339844,
0.35124900937080383,
-5.679961204528809,
-3.1573269367218018,
1.2012900114059448,
-6.034751892089844,
-2.960869073867798,
2.2042179107666016,
-4.955172061920166,
-3.901202917098999,
1.1367369890213013,
-5.308426856994629,
-2.0311670303344727,
0.71... | [
-885957.5
] | [
56.51245880126953,
162.62655639648438,
-109.38236999511719,
-121.443603515625,
-97.14088439941406,
36.57667541503906,
4.128223896026611,
-7.004861831665039,
11.649612426757812,
30.380754470825195,
-27.97096824645996,
4.7484564781188965,
-158.66868591308594,
200.1668701171875,
184.0034484... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
7.041736125946045,
3.101577043533325,
0.9046800136566162,
6.580967903137207,
2.8239009380340576,
-0.519029974937439,
6.041783809661865,
3.6904730796813965,
-0.9149510264396667,
7.426333904266357,
2.5824520587921143,
-1.1669520139694214,
5.732019901275635,
1.6790119409561157,
-0.585430979... | [
-886512.1875
] | [
-5.3379435539245605,
-4.398101329803467,
-6.951013565063477,
4.372135162353516,
11.156427383422852,
3.1744725704193115,
3.022324562072754,
-3.550917387008667,
-0.3310409188270569,
-2.8460891246795654,
0.9436479210853577,
0.9964098334312439,
-3.9586334228515625,
-6.121853351593018,
0.9604... |
[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:31])[H:32... | [
1.312322974205017,
4.253318786621094,
1.1922789812088013,
1.9962979555130005,
5.159582138061523,
1.1719590425491333,
0.644228994846344,
4.440152168273926,
0.31787899136543274,
0.8406190276145935,
3.99652099609375,
2.0380859375,
2.202383041381836,
3.052746057510376,
0.6041430234909058,
... | [
-885930.5
] | [
75.60395050048828,
18.360210418701172,
-146.10525512695312,
-13.887859344482422,
-34.59453582763672,
14.870570182800293,
0.2280108481645584,
-5.604811668395996,
25.144222259521484,
-32.55341720581055,
-22.680261611938477,
69.83673858642578,
-64.26209259033203,
105.22681427001953,
63.2846... |
[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:31])[H:32... | [
5.6257100105285645,
1.4530290365219116,
-1.7405129671096802,
5.941422939300537,
2.489672899246216,
-1.8249119520187378,
6.416859149932861,
0.8457790017127991,
-1.2951780557632446,
5.384749889373779,
1.0444810390472412,
-2.724747896194458,
4.4773478507995605,
1.457056999206543,
-0.9099490... | [
-886480.3125
] | [
7.4984869956970215,
-4.232877254486084,
-6.086686611175537,
-0.6239766478538513,
-1.032483696937561,
0.25300559401512146,
-1.1088149547576904,
1.8799864053726196,
-1.4493235349655151,
1.1981630325317383,
1.3280259370803833,
1.8347225189208984,
-7.127851486206055,
0.5379014611244202,
6.07... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
3.7479469776153564,
-4.343533039093018,
-1.4632279872894287,
2.4840080738067627,
-3.497957944869995,
-1.5377670526504517,
1.9960860013961792,
-3.6042609214782715,
-2.50934100151062,
1.7921459674835205,
-3.784972906112671,
-0.7387890219688416,
2.774406909942627,
-2.1080400943756104,
-1.42... | [
-886498.75
] | [
-5.218396186828613,
8.172004699707031,
0.7838265299797058,
-1.4431418180465698,
-12.872610092163086,
2.7510383129119873,
0.552524983882904,
0.6708545088768005,
3.090198516845703,
1.1574965715408325,
1.1023083925247192,
-4.616933822631836,
1.6971577405929565,
7.018115997314453,
-1.9070054... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
2.371767044067383,
4.959111213684082,
0.9787409901618958,
3.877635955810547,
4.411593914031982,
0.6492429971694946,
4.280632019042969,
4.90706205368042,
-0.3146519958972931,
4.44752311706543,
4.646018981933594,
1.450909972190857,
3.7659249305725098,
2.817984104156494,
0.44846999645233154... | [
-885880.375
] | [
85.95386505126953,
65.81319427490234,
-202.81936645507812,
-112.1042251586914,
-31.238107681274414,
-92.4536361694336,
-18.1057071685791,
-29.280555725097656,
35.591129302978516,
50.66215133666992,
-8.238207817077637,
56.73039245605469,
132.0982208251953,
184.77362060546875,
314.08355712... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-7.058432102203369,
-3.5010149478912354,
-0.15489299595355988,
-7.140378952026367,
-2.1122629642486572,
-0.7718340158462524,
-7.485281944274902,
-2.1597299575805664,
-1.8071579933166504,
-7.811758995056152,
-1.47849702835083,
-0.18314099311828613,
-5.8592729568481445,
-1.4906059503555298,
... | [
-886514.875
] | [
3.599482774734497,
8.807428359985352,
-2.703641176223755,
-10.834470748901367,
-4.62885856628418,
4.534667491912842,
0.6387140154838562,
0.9712312817573547,
2.9377341270446777,
1.763091802597046,
-1.8134204149246216,
-4.16663932800293,
7.1539788246154785,
2.9109699726104736,
0.2670030295... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-5.280605792999268,
-3.848954916000366,
-0.1195330023765564,
-6.005397796630859,
-2.5852138996124268,
-0.31631898880004883,
-6.259933948516846,
-2.2934861183166504,
-1.3861570358276367,
-7.010663986206055,
-2.674384117126465,
0.26527801156044006,
-5.42666482925415,
-1.6270480155944824,
0... | [
-885829.25
] | [
22.15919303894043,
-0.6756701469421387,
-249.991943359375,
-232.5009307861328,
-219.80760192871094,
-116.72285461425781,
-10.894105911254883,
-43.7545280456543,
8.602184295654297,
26.13405418395996,
1.9873566627502441,
-19.622861862182617,
67.20211029052734,
246.6688232421875,
338.645141... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-4.355782985687256,
-4.857491970062256,
0.566673994064331,
-5.024846076965332,
-3.7058699131011963,
-0.169732004404068,
-4.926743984222412,
-3.842897891998291,
-1.25163996219635,
-6.0796098709106445,
-3.622981071472168,
0.10157600045204163,
-4.4554009437561035,
-2.448925018310547,
0.1914... | [
-886515.3125
] | [
-1.1220417022705078,
9.517067909240723,
-2.7525527477264404,
-1.4573776721954346,
-11.360447883605957,
-5.135561943054199,
-2.475369453430176,
1.0798916816711426,
4.176358699798584,
2.7763936519622803,
0.15540896356105804,
-1.5257307291030884,
3.0069005489349365,
6.006336688995361,
2.386... |
[H+:38].[H+:45].[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C-:42]([H:43])[H:44])[O:36][C-:37]([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]... | [
0.35124000906944275,
3.28330397605896,
1.5289239883422852,
1.900406002998352,
3.252379894256592,
1.9172300100326538,
2.4849400520324707,
4.121842861175537,
1.3717219829559326,
1.8660780191421509,
3.382741928100586,
2.973539113998413,
2.375138998031616,
1.8138940334320068,
1.5395090579986... | [
-885843.5625
] | [
153.21670532226562,
216.57464599609375,
-181.2237548828125,
-42.74240493774414,
12.07773208618164,
-59.355934143066406,
-21.884695053100586,
-54.8250846862793,
25.66299057006836,
23.46120834350586,
-14.038188934326172,
19.777021408081055,
-135.78797912597656,
100.3414077758789,
476.00347... |
[H+:37].[H+:47].[H:46][C-:45]1[C:42]([N:12]([C:11]([C:9]([N:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:10])[H:50])([H:48])[H:49])[C:13](=[O:14])[C:15]([H:16])([H:17])[O:18][C:19](=[O:20])[C:21]2=[C:22]([C:23]3=[C:28]([O:29]2)[C:27](=[C:26]([C:25](=[C-:24]3)[O:32][C:33]([H:34])([H:35])[H:36]... | [
1.1785169839859009,
3.578831911087036,
-0.9736260175704956,
1.0767879486083984,
2.7058351039886475,
0.16950100660324097,
1.6083110570907593,
1.8498430252075195,
0.06341099739074707,
1.3408889770507812,
3.1943020820617676,
1.046144962310791,
-0.44995400309562683,
2.2899389266967773,
0.174... | [
-886026.25
] | [
9.785957336425781,
13.059414863586426,
-120.45897674560547,
-111.33045196533203,
5.795219898223877,
-6.709156036376953,
35.63117599487305,
-59.40306854248047,
-6.279930114746094,
1.6865079402923584,
16.338472366333008,
44.89311218261719,
53.15045166015625,
-10.925395011901855,
46.9975318... |
[H+:46].[H:47]/[C-:45]=[N+:8](\[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])/[C:9]([H:10])([H:50])[C:11]([H:48])([H:49])[N+:12](=[C:42]([H:43])[H:44])[C:13](=[O:14])[C:15]([H:16])([H:17])[O:18]/[C:19](=[C:21]\1/[C:22](=[C:23]2[C-:28]([O:29]1)[C:27](=[C:26]([C:25](=[C:24]2[H:37])[O:32][C:33]([H:34])(... | [
2.9713759422302246,
3.949409008026123,
1.500769019126892,
3.0398030281066895,
2.9147770404815674,
0.2954779863357544,
2.092268943786621,
2.4746620655059814,
0.2619520127773285,
3.0928940773010254,
3.3556430339813232,
-0.7080100178718567,
3.956851005554199,
1.7972420454025269,
0.376789003... | [
-885864.9375
] | [
78.44715118408203,
45.92957305908203,
-197.77053833007812,
-25.522029876708984,
18.331497192382812,
-1.2580268383026123,
-35.44044876098633,
-24.397768020629883,
0.8343271017074585,
17.12207794189453,
4.776127815246582,
10.067488670349121,
-74.12451934814453,
317.2006530761719,
412.75744... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
7.347495079040527,
3.10233998298645,
-0.9561579823493958,
7.620057106018066,
2.2705581188201904,
0.288877010345459,
8.48996639251709,
1.6258809566497803,
0.12758800387382507,
7.7840070724487305,
2.9074840545654297,
1.1607370376586914,
6.498671054840088,
1.4587839841842651,
0.635825991630... | [
-886514.8125
] | [
-1.9062156677246094,
-6.966231346130371,
6.724852561950684,
9.650219917297363,
5.030395030975342,
-6.578087329864502,
-2.703139543533325,
2.8455591201782227,
2.607097625732422,
-0.006573006045073271,
-2.5200676918029785,
-2.000546455383301,
-6.703668117523193,
-3.531667947769165,
0.89981... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-6.63042688369751,
3.5929110050201416,
1.5563160181045532,
-5.585606098175049,
3.468203067779541,
0.4636169970035553,
-5.973555088043213,
3.8117430210113525,
-0.5016090273857117,
-4.691403865814209,
4.056899070739746,
0.6976950168609619,
-5.2191081047058105,
2.092582941055298,
0.35269901... | [
-886513.4375
] | [
7.136999130249023,
-5.573394298553467,
-6.398192405700684,
-1.4769840240478516,
11.87713623046875,
-0.564723551273346,
2.252673387527466,
-0.7475629448890686,
3.383216142654419,
-3.237478733062744,
-1.775022268295288,
-1.8852348327636719,
-0.06258763372898102,
-5.701996803283691,
1.85016... |
[H:50][c:6]1[c:5]([c:4]([c:9]([c:8]2[c:7]1[C@@:18]([O:17][C:15]2=[O:16])([H:49])[N:19]3[C:20](=[O:21])[C:22]([C:24]([C@@:27]3([H:28])[C:29](=[O:30])[N:31]([H:32])[C:33]([H:34])([H:35])[C@:36]4([C:37]([C:39]([C:41]([O:44]4)([H:42])[H:43])([H:40])[H:45])([H:38])[H:46])[H:47])([H:25])[H:26])([H:23])[H:48])[O:10][C:11]([H:... | [
-6.486526012420654,
-1.1622190475463867,
-1.1105159521102905,
-7.398197174072266,
-0.7076470255851746,
-1.4957189559936523,
-5.678672790527344,
-0.08465799689292908,
-0.7036489844322205,
-4.420723915100098,
-0.3377009928226471,
-0.22511400282382965,
-3.936218023300171,
-1.6258569955825806,... | [
-886509.125
] | [
-2.8035690784454346,
-2.8740198612213135,
-1.0835984945297241,
0.8846450448036194,
-2.206589937210083,
0.3538739085197449,
6.647388935089111,
4.823444366455078,
3.446394443511963,
-1.0750973224639893,
3.6709365844726562,
-1.0963982343673706,
0.4737437963485718,
-0.16388995945453644,
-0.0... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-6.290884017944336,
-3.2136240005493164,
-1.214751958847046,
-5.353222846984863,
-3.0936920642852783,
-0.02166599966585636,
-5.930160999298096,
-3.06524395942688,
0.9082369804382324,
-4.640582084655762,
-3.920651912689209,
0.005510000046342611,
-4.547550201416016,
-1.9168180227279663,
-0... | [
-886501.0625
] | [
6.401954650878906,
4.672757625579834,
5.873814105987549,
-9.668405532836914,
-7.633849620819092,
0.9159660935401917,
3.9192986488342285,
-1.468218445777893,
-2.757018566131592,
-1.7463384866714478,
2.2364656925201416,
0.9100263118743896,
3.289034843444824,
2.8099095821380615,
-1.57664275... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-2.2339529991149902,
-4.221382141113281,
-0.7980390191078186,
-1.4184249639511108,
-2.948875904083252,
-0.6725010275840759,
-1.2438310384750366,
-2.6933579444885254,
0.37793299555778503,
-0.4499390125274658,
-3.036591053009033,
-1.176954984664917,
-2.1579909324645996,
-1.8852380514144897,
... | [
-886512.5625
] | [
1.7272100448608398,
11.006162643432617,
-1.3424205780029297,
8.557480812072754,
-8.474493980407715,
4.541720867156982,
0.49057772755622864,
-0.46609288454055786,
-3.9228382110595703,
-3.278191566467285,
0.17392437160015106,
2.2357990741729736,
-5.119030475616455,
1.2225221395492554,
-1.7... |
[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:31])[H:32... | [
-4.541199207305908,
-1.8639179468154907,
3.341460943222046,
-5.051612854003906,
-1.2794359922409058,
3.926330089569092,
-5.027616024017334,
-2.5622661113739014,
2.7642319202423096,
-3.7080090045928955,
-2.3579139709472656,
3.771775960922241,
-4.077197074890137,
-1.1451220512390137,
2.120... | [
-885971.0625
] | [
82.21327209472656,
-52.65531539916992,
-108.53764343261719,
-64.5010757446289,
80.2804946899414,
65.12181091308594,
-48.78586959838867,
-52.99244689941406,
4.278886795043945,
18.689516067504883,
-3.782177448272705,
13.299442291259766,
-227.09083557128906,
223.7973175048828,
272.894866943... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-8.1298828125,
-1.8035579919815063,
0.5177189707756042,
-6.722908973693848,
-2.3667709827423096,
0.4504989981651306,
-6.342311859130859,
-2.6098010540008545,
1.4488509893417358,
-6.6861348152160645,
-3.2783870697021484,
-0.15635399520397186,
-5.8761091232299805,
-1.3812309503555298,
-0.1... | [
-886513.6875
] | [
10.833146095275879,
0.3561898171901703,
-2.4563488960266113,
-5.383678436279297,
-9.350914001464844,
5.141000270843506,
-0.9357906579971313,
0.029366858303546906,
-4.022983074188232,
0.5360491871833801,
2.900027275085449,
2.8922886848449707,
1.067626714706421,
5.496795177459717,
-2.35810... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-6.599253177642822,
-2.2638700008392334,
-1.6701339483261108,
-5.842442989349365,
-2.4057140350341797,
-0.3571679890155792,
-6.512729167938232,
-2.209439992904663,
0.48583298921585083,
-5.40135383605957,
-3.3999249935150146,
-0.2606799900531769,
-4.735590934753418,
-1.50485098361969,
-0.... | [
-886501.6875
] | [
6.567752838134766,
2.736264228820801,
6.826725482940674,
-11.522897720336914,
-4.6669087409973145,
-0.7344299554824829,
3.719536304473877,
-2.510089159011841,
-2.2404701709747314,
-1.1566569805145264,
2.6548943519592285,
0.7404302358627319,
4.304983139038086,
1.6485509872436523,
-1.03498... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-0.7367979884147644,
-3.5251379013061523,
0.5396789908409119,
-0.8626049757003784,
-2.5545830726623535,
-0.6248660087585449,
0.09813500195741653,
-2.0739850997924805,
-0.8299300074577332,
-1.2295730113983154,
-3.058223009109497,
-1.5249639749526978,
-1.767361044883728,
-1.5000289678573608,... | [
-886499.6875
] | [
-2.70849347114563,
8.643977165222168,
-3.710996150970459,
5.944503307342529,
-13.462910652160645,
-3.747476816177368,
-3.0981709957122803,
-0.34710878133773804,
-0.32676011323928833,
3.8373026847839355,
3.4312503337860107,
3.454836130142212,
-0.7485317587852478,
3.7285544872283936,
4.077... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-5.8768768310546875,
-3.6198511123657227,
0.05233699828386307,
-6.52341890335083,
-2.2763869762420654,
-0.2553490102291107,
-6.664820194244385,
-2.1659579277038574,
-1.335589051246643,
-7.481093883514404,
-2.172506093978882,
0.2596539855003357,
-5.728118896484375,
-1.1926779747009277,
0.... | [
-886502.4375
] | [
-0.29748573899269104,
9.763959884643555,
-0.548187255859375,
-4.170231342315674,
-10.38945198059082,
-6.920043468475342,
-1.4846017360687256,
0.2976659834384918,
4.680843353271484,
2.4699881076812744,
0.476392924785614,
-2.1015701293945312,
2.8407185077667236,
4.1619696617126465,
5.26202... |
[H+:14].[H+:38].[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C-:37]([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C:15](=[N:13][C:11](=[O:12])[N:10]2[H:21])[H:20])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:5... | [
-5.543632984161377,
-3.3744940757751465,
1.039322018623352,
-5.39412784576416,
-2.790709972381592,
-0.44971200823783875,
-5.058324813842773,
-3.430896043777466,
-1.2051069736480713,
-6.476730823516846,
-2.4241950511932373,
-0.7515659928321838,
-4.564672946929932,
-1.9018640518188477,
-0.... | [
-886043.875
] | [
7.459531784057617,
-26.192468643188477,
-132.85760498046875,
-197.9715118408203,
-131.58714294433594,
25.834562301635742,
-12.293061256408691,
-68.05966186523438,
-16.445953369140625,
35.860687255859375,
-21.4990291595459,
9.513859748840332,
97.05787658691406,
257.1002502441406,
45.90369... |
[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:31])[H:32... | [
-2.171173095703125,
-4.318299770355225,
-1.2471189498901367,
-1.7067339420318604,
-4.143763065338135,
-2.2202160358428955,
-1.3872720003128052,
-4.556502819061279,
-0.5246589779853821,
-2.892971992492676,
-5.128838062286377,
-1.3087170124053955,
-2.896975040435791,
-3.174165964126587,
-0... | [
-886480.8125
] | [
8.48155403137207,
-5.478577613830566,
-2.8204338550567627,
-0.9986178278923035,
-1.3020540475845337,
1.9962905645370483,
-1.6933915615081787,
-0.4686518907546997,
-1.8952206373214722,
0.5643808245658875,
1.066249966621399,
0.20301494002342224,
-4.731212615966797,
8.113800048828125,
3.396... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-6.20278787612915,
-3.324846029281616,
1.0228739976882935,
-5.282693862915039,
-3.538435935974121,
-0.17072300612926483,
-4.523317813873291,
-4.289241790771484,
0.06962800025939941,
-5.846648216247559,
-3.8476099967956543,
-1.0533490180969238,
-4.63348913192749,
-2.328979015350342,
-0.55... | [
-886517.4375
] | [
6.859040260314941,
2.279597520828247,
-6.460974216461182,
-3.682724952697754,
-9.49393367767334,
7.077937126159668,
-3.190291404724121,
1.9720678329467773,
-2.805324077606201,
2.310940980911255,
0.4608646035194397,
2.0359456539154053,
2.8309035301208496,
6.6016035079956055,
-0.8736963272... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-0.3498319983482361,
-0.7855709791183472,
3.8769350051879883,
-0.024407999590039253,
0.007864000275731087,
2.619347095489502,
0.2827799916267395,
1.026947021484375,
2.864521026611328,
0.7637979984283447,
-0.4885160028934479,
2.0449330806732178,
-1.172780990600586,
0.16919100284576416,
1.... | [
-886501.1875
] | [
-2.194855213165283,
3.6137847900390625,
-8.504477500915527,
10.687865257263184,
-5.920560359954834,
8.180878639221191,
-0.3009922206401825,
-2.580071449279785,
-1.615502119064331,
-1.912126898765564,
3.8407297134399414,
1.531200885772705,
-6.546661853790283,
1.4738166332244873,
0.2999463... |
[H:50][c:6]1[c:5]([c:4]([c:9]([c:8]2[c:7]1[C@@:18]([O:17][C:15]2=[O:16])([H:49])[N:19]3[C:20](=[O:21])[C:22]([C:24]([C@@:27]3([H:28])[C:29](=[O:30])[N:31]([H:32])[C:33]([H:34])([H:35])[C@:36]4([C:37]([C:39]([C:41]([O:44]4)([H:42])[H:43])([H:40])[H:45])([H:38])[H:46])[H:47])([H:25])[H:26])([H:23])[H:48])[O:10][C:11]([H:... | [
-3.250422954559326,
-1.4820259809494019,
-3.0443460941314697,
-4.335399150848389,
-1.469910979270935,
-3.1343300342559814,
-2.9890999794006348,
-1.5400689840316772,
-1.6614830493927002,
-1.6982779502868652,
-1.521723985671997,
-1.2430280447006226,
-0.594635009765625,
-1.5266799926757812,
... | [
-886517.0625
] | [
-0.8125613331794739,
0.29725804924964905,
-5.112627029418945,
1.94547700881958,
-0.006114093121141195,
-1.1085138320922852,
2.9685275554656982,
-0.39228856563568115,
7.071002006530762,
-2.0699751377105713,
-0.63819819688797,
7.513897895812988,
-1.9884167909622192,
-0.7979519963264465,
1.... |
[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:31])[H:32... | [
-6.2062177658081055,
-2.35805606842041,
-1.4107609987258911,
-6.565361022949219,
-2.8995559215545654,
-0.5325139760971069,
-7.040430068969727,
-1.9426649808883667,
-1.9708410501480103,
-5.631679058074951,
-3.0470190048217773,
-2.034058094024658,
-5.404697895050049,
-1.257246971130371,
-1... | [
-886480.125
] | [
-2.514835834503174,
-9.513772964477539,
-0.25303879380226135,
-0.05932188406586647,
0.7506104707717896,
-2.58048415184021,
1.0120993852615356,
-0.14784817397594452,
0.6176835298538208,
-2.0453386306762695,
1.064893364906311,
0.9617601633071899,
5.202138900756836,
7.285826683044434,
2.891... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-5.219750881195068,
-0.8087990283966064,
-2.512295961380005,
-6.265366077423096,
-0.25825899839401245,
-1.5529069900512695,
-6.545270919799805,
0.7619730234146118,
-1.8357219696044922,
-7.152491092681885,
-0.8944010138511658,
-1.5292049646377563,
-5.801127910614014,
-0.2563819885253906,
... | [
-886511.0625
] | [
-3.398578405380249,
1.8677843809127808,
7.736361503601074,
-0.22792665660381317,
1.7703027725219727,
-12.798831939697266,
-1.0406385660171509,
-3.982456684112549,
1.6168503761291504,
2.0034754276275635,
2.5918171405792236,
-0.027956916019320488,
3.395810842514038,
-0.12314632534980774,
6... |
[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:31])[H:32... | [
-5.636408805847168,
-1.36906898021698,
-1.6923439502716064,
-6.31243896484375,
-0.768546998500824,
-1.3174469470977783,
-5.287517070770264,
-0.8537780046463013,
-2.781464099884033,
-5.964168071746826,
-2.431307077407837,
-1.9066619873046875,
-4.508187770843506,
-1.5850789546966553,
-1.10... | [
-886052.125
] | [
-0.19504740834236145,
-84.0477523803711,
-213.12957763671875,
-77.95503234863281,
66.16145324707031,
56.549137115478516,
-40.15835189819336,
-27.73210906982422,
49.12794876098633,
-14.232425689697266,
33.58689498901367,
-2.2906932830810547,
126.61576843261719,
56.71653366088867,
126.0567... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-7.440295219421387,
-2.4462039470672607,
0.7476019859313965,
-6.650638103485107,
-2.354093074798584,
-0.5507580041885376,
-5.9497528076171875,
-3.1918768882751465,
-0.624081015586853,
-7.315886974334717,
-2.3461780548095703,
-1.4168380498886108,
-5.9208550453186035,
-1.1315720081329346,
... | [
-886503.125
] | [
6.534595966339111,
3.880479574203491,
-6.1310577392578125,
-4.202991008758545,
-11.753311157226562,
4.171150207519531,
-3.348604440689087,
2.9859673976898193,
-1.8868998289108276,
2.703479766845703,
-0.29673629999160767,
1.8122464418411255,
1.103774070739746,
7.028592586517334,
-1.592108... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])[C:29](=[C:28]([H:50])[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([H:3... | [
0.6655380129814148,
0.5384140014648438,
2.905221939086914,
-0.539542019367218,
1.3072789907455444,
2.7950170040130615,
-1.1193549633026123,
1.183953046798706,
3.6701250076293945,
-0.456726998090744,
2.358804941177368,
2.6999740600585938,
-1.4586819410324097,
0.8358759880065918,
1.4960099... | [
-885914.75
] | [
60.31784439086914,
28.508712768554688,
-116.60101318359375,
-65.81121063232422,
-0.8995116353034973,
-21.57899284362793,
-31.544591903686523,
-12.361945152282715,
13.558277130126953,
7.038946151733398,
21.40748405456543,
-21.02266502380371,
50.552249908447266,
17.277381896972656,
93.6647... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-1.896257996559143,
-3.2037620544433594,
-1.3587770462036133,
-1.44623601436615,
-3.3936820030212402,
0.08152800053358078,
-1.7387570142745972,
-4.375736236572266,
0.4631020128726959,
-0.3625530004501343,
-3.2676329612731934,
0.16653400659561157,
-2.088042974472046,
-2.449173927307129,
0... | [
-886513.4375
] | [
0.6711344122886658,
3.161972761154175,
9.750170707702637,
7.334913730621338,
-7.767042636871338,
-9.549580574035645,
1.4721078872680664,
3.2953717708587646,
-0.1856711208820343,
-4.471221446990967,
-2.0566346645355225,
0.9449914693832397,
-6.092730522155762,
3.746405839920044,
2.14596843... |
[H+:38].[H:50][c:6]1[c:5]([c:4]([c:9]([c:8]2[c:7]1[C@@:18]([O:17][C:15]2=[O:16])([H:49])[N:19]3[C:20](=[O:21])[C:22]([C:24]([C@@:27]3([H:28])[C:29](=[O:30])[N:31]([H:32])[C:33]([H:34])([H:35])[C@:36]4([C-:37]([C:39]([C:41]([O:44]4)([H:42])[H:43])([H:40])[H:45])[H:46])[H:47])([H:25])[H:26])([H:23])[H:48])[O:10][C:11]([H... | [
-2.1759250164031982,
-3.089550018310547,
-2.8912010192871094,
-3.032546043395996,
-3.6133930683135986,
-3.00052809715271,
-1.688027024269104,
-2.9692399501800537,
-1.6480040550231934,
-0.6331419944763184,
-2.474510908126831,
-1.3090349435806274,
0.21399499475955963,
-2.0378670692443848,
... | [
-885938.4375
] | [
112.10130310058594,
66.50808715820312,
-131.3272705078125,
-60.190948486328125,
-40.90056228637695,
9.78511905670166,
-200.8358154296875,
-106.14873504638672,
-5.036539077758789,
81.47648620605469,
37.64198303222656,
-30.77842140197754,
112.6297607421875,
69.6325912475586,
175.4695739746... |
[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:31])[H:32... | [
-6.209228038787842,
-2.75150203704834,
-1.3998019695281982,
-5.581583023071289,
-3.348012924194336,
-2.0658140182495117,
-6.467822074890137,
-3.3581180572509766,
-0.528734028339386,
-7.1076250076293945,
-2.422313928604126,
-1.9162559509277344,
-5.529280185699463,
-1.5750759840011597,
-1.... | [
-886475.625
] | [
-1.374900221824646,
-9.727860450744629,
-0.44341644644737244,
-2.125131130218506,
0.7841324806213379,
1.0708972215652466,
-0.2573765218257904,
0.8138847351074219,
-2.57324481010437,
1.0433719158172607,
-0.03594934940338135,
0.5731120705604553,
4.462863445281982,
7.768115520477295,
2.9930... |
[H+:16].[H+:44].[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18]/[C:15](=[C:13](\[N:12]3[C-:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])[H:43])/[O-:14])/... | [
-7.566845893859863,
-3.0061140060424805,
-0.9458829760551453,
-6.427807807922363,
-2.8746590614318848,
0.06460200250148773,
-6.883415222167969,
-2.824683904647827,
1.0334739685058594,
-5.768164157867432,
-3.6867799758911133,
-0.019884999841451645,
-5.917387008666992,
-1.7738219499588013,
... | [
-886064.8125
] | [
53.007503509521484,
114.8775634765625,
-79.72953796386719,
-155.11878967285156,
-139.62625122070312,
-2.439084529876709,
-4.059337139129639,
-14.64641284942627,
20.958669662475586,
21.02427864074707,
-33.82755661010742,
2.4942193031311035,
160.2866973876953,
202.60025024414062,
50.472885... |
[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:31])[H:32... | [
-0.2851400077342987,
3.229491949081421,
2.45648193359375,
0.7232769727706909,
2.881356954574585,
2.22050404548645,
-0.3926840126514435,
4.282351016998291,
2.2088570594787598,
-0.474806010723114,
3.061640977859497,
3.5186870098114014,
-1.239529013633728,
2.5389299392700195,
1.666964054107... | [
-886476.8125
] | [
8.048348426818848,
1.486433744430542,
7.744766712188721,
-1.769899606704712,
1.3296362161636353,
0.7857677340507507,
-0.1263693869113922,
-1.1229606866836548,
0.04345203936100006,
0.9024501442909241,
1.3363195657730103,
-2.0737626552581787,
-7.6616668701171875,
-5.358140468597412,
-5.394... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-1.0982329845428467,
-2.4094409942626953,
0.3688029944896698,
-2.434144973754883,
-3.116856098175049,
0.541920006275177,
-2.680440902709961,
-3.697314977645874,
-0.35326799750328064,
-2.423408031463623,
-3.770385980606079,
1.4170680046081543,
-3.500433921813965,
-2.199812889099121,
0.805... | [
-886514
] | [
-8.891733169555664,
-0.31549715995788574,
1.5420950651168823,
11.725522994995117,
-7.095996856689453,
-4.923094749450684,
-0.2013215869665146,
0.6670563220977783,
4.484463214874268,
-0.8420206904411316,
1.3590493202209473,
-3.0807559490203857,
-5.01845645904541,
6.605301856994629,
2.4617... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-1.5100409984588623,
-2.863316059112549,
1.4007439613342285,
-1.331400990486145,
-3.2638230323791504,
-0.05654099956154823,
-0.280892014503479,
-3.1768128871917725,
-0.3538469970226288,
-1.687324047088623,
-4.2801032066345215,
-0.23859000205993652,
-2.124624013900757,
-2.4403879642486572,
... | [
-886513.25
] | [
-2.0659825801849365,
-0.2725253999233246,
-9.420890808105469,
9.155632019042969,
-4.461662292480469,
9.408513069152832,
-4.218984127044678,
-2.1665923595428467,
-0.05022900924086571,
1.5339555740356445,
2.814192771911621,
-0.2542744278907776,
-6.273435592651367,
4.566651344299316,
-3.237... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-4.427481174468994,
-4.254806041717529,
0.9029359817504883,
-3.1045799255371094,
-3.568242073059082,
1.2138580083847046,
-2.7599010467529297,
-3.815526008605957,
2.220499038696289,
-2.348175048828125,
-3.859697103500366,
0.4774479866027832,
-3.234483003616333,
-2.1493539810180664,
1.2063... | [
-886498.875
] | [
6.035778045654297,
7.552144527435303,
0.6609505414962769,
0.46142667531967163,
-12.54443359375,
-3.8697075843811035,
-0.0564865842461586,
0.9994882345199585,
-3.0546987056732178,
-1.58724045753479,
0.7907481789588928,
4.525475978851318,
-1.1643683910369873,
6.979813575744629,
2.283024549... |
[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:31])[H:32... | [
-5.240032196044922,
-3.2249770164489746,
-1.8634790182113647,
-5.580014228820801,
-3.870198965072632,
-1.050112009048462,
-6.059220790863037,
-3.003262996673584,
-2.5431830883026123,
-4.429026126861572,
-3.7299959659576416,
-2.3930609226226807,
-4.7988409996032715,
-1.9783600568771362,
-... | [
-886472.75
] | [
-0.08427392691373825,
-9.819306373596191,
-0.5817068815231323,
0.1207711324095726,
0.796558678150177,
-2.5856709480285645,
0.9248194694519043,
0.08513009548187256,
0.7662360668182373,
-2.3571300506591797,
0.4929529130458832,
0.6402140855789185,
2.955096960067749,
8.226583480834961,
3.843... |
[H+:32].[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C-:29]([H:30])[H:3... | [
1.2882590293884277,
4.4475507736206055,
-0.7696920037269592,
1.8104100227355957,
5.27303409576416,
-0.3027369976043701,
1.537300944328308,
4.680852890014648,
-1.955075979232788,
0.22365599870681763,
4.321780204772949,
-0.6765909790992737,
1.9532790184020996,
3.114058017730713,
-0.5645869... | [
-885936.4375
] | [
35.64603805541992,
-35.61518859863281,
-116.30467224121094,
-1.3173226118087769,
-15.054953575134277,
22.709205627441406,
-24.06947898864746,
-13.543545722961426,
65.10796356201172,
-4.757229328155518,
6.260666847229004,
8.933460235595703,
68.24718475341797,
245.10009765625,
122.79258728... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-4.339231014251709,
-4.855685234069824,
-0.18976299464702606,
-5.028004169464111,
-3.682142972946167,
0.49144798517227173,
-6.098287105560303,
-3.6721739768981934,
0.27415698766708374,
-4.866551876068115,
-3.7274599075317383,
1.5733020305633545,
-4.545569896697998,
-2.4319698810577393,
0... | [
-886517.4375
] | [
-1.4067063331604004,
9.550789833068848,
2.0798981189727783,
-0.5195592045783997,
-10.902725219726562,
5.881423473358154,
2.771170139312744,
0.41897666454315186,
1.381232500076294,
-2.711141347885132,
0.6626451015472412,
-3.9487271308898926,
2.7452125549316406,
5.757960319519043,
-2.73708... |
[H+:37].[H:31][C:26]1=[C:27]([C:28]2=[O+:29][C:21](=[C:22]([C:23]2=[C:24]=[C:25]1[O:32][C:33]([H:34])([H:35])[H:36])[C:38]([H:39])([H:40])[H:41])/[C:19](=[O+:18]/[C:15]([H:16])([H:17])/[C:13](=[N:12]/[C:11]([H:48])([H:49])[C:9]([H:10])([H:50])[N:8]([C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])[C:45]... | [
0.3974680006504059,
4.04433012008667,
-0.15733900666236877,
-0.5015770196914673,
3.2006640434265137,
-1.0304700136184692,
-1.0075700283050537,
3.900834083557129,
-1.809399962425232,
-0.09028399735689163,
2.333527088165283,
-1.5286279916763306,
-1.676543951034546,
2.534101963043213,
-0.34... | [
-886019.4375
] | [
-13.225515365600586,
89.43656158447266,
-165.68101501464844,
-61.70851135253906,
2.3248767852783203,
-20.299333572387695,
15.391026496887207,
-34.80536651611328,
29.718976974487305,
21.896947860717773,
7.777709007263184,
-4.802553653717041,
14.711671829223633,
29.59333610534668,
7.396298... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
8.146415710449219,
2.0656280517578125,
0.8985829949378967,
6.791746139526367,
2.3747570514678955,
1.0871399641036987,
6.561644077301025,
2.352663993835449,
2.127084970474243,
6.445703029632568,
3.3793609142303467,
0.7770569920539856,
5.85550594329834,
1.3057819604873657,
0.18003199994564... | [
-885908.375
] | [
40.86515426635742,
13.413773536682129,
-150.00332641601562,
-108.79051971435547,
-9.452664375305176,
-21.952198028564453,
-24.355457305908203,
-18.37679672241211,
17.809768676757812,
9.211883544921875,
-15.764993667602539,
-7.026360988616943,
-9.330949783325195,
93.60831451416016,
85.376... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-6.262056827545166,
-3.205681085586548,
0.42196598649024963,
-6.594764232635498,
-1.9707690477371216,
-0.4038259983062744,
-6.454270839691162,
-2.181318998336792,
-1.469190001487732,
-7.618627071380615,
-1.637423038482666,
-0.2202419936656952,
-5.773382186889648,
-0.8631939888000488,
-0.... | [
-886500.4375
] | [
1.3436870574951172,
9.20158576965332,
-3.2101433277130127,
-4.0507612228393555,
-11.65596866607666,
-4.816519260406494,
-2.530341625213623,
1.831862211227417,
3.9057018756866455,
2.9775514602661133,
-0.40016835927963257,
-1.364176869392395,
1.8445552587509155,
5.28887939453125,
4.6478004... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-0.22701600193977356,
-1.690593957901001,
-3.583108901977539,
0.04231400042772293,
-2.1992149353027344,
-2.1793429851531982,
-0.8120589852333069,
-2.010767936706543,
-1.521677017211914,
0.2522929906845093,
-3.2752840518951416,
-2.173245906829834,
1.1814039945602417,
-1.5016390085220337,
... | [
-886502.75
] | [
5.457096099853516,
-0.7029297947883606,
9.373019218444824,
-10.381196975708008,
-6.8665771484375,
-2.7271833419799805,
3.135349988937378,
-1.2014193534851074,
-1.907401442527771,
-1.0717639923095703,
3.67460560798645,
0.9621064066886902,
4.269600868225098,
1.4296009540557861,
-4.05376005... |
[H+:38].[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C-:37]([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C:15](=[N+:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])[H:20])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:... | [
5.241342067718506,
3.6824309825897217,
0.3239290118217468,
5.294906139373779,
2.845288038253784,
-1.0406759977340698,
4.8184919357299805,
3.49737811088562,
-1.873839020729065,
6.207376003265381,
2.5249691009521484,
-1.3619760274887085,
4.369435787200928,
1.5041099786758423,
-1.0175429582... | [
-886037.0625
] | [
-9.607434272766113,
36.55864334106445,
-129.2395782470703,
-120.39457702636719,
24.741918563842773,
6.308619976043701,
12.892766952514648,
-34.6930046081543,
30.494237899780273,
58.76102828979492,
-19.612058639526367,
-9.532885551452637,
50.44375991821289,
90.5072021484375,
12.4403858184... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-6.886577129364014,
-2.4664499759674072,
-0.14375999569892883,
-6.845386981964111,
-1.1679320335388184,
-0.9371950030326843,
-6.621403217315674,
-1.3764539957046509,
-1.988548994064331,
-7.790192127227783,
-0.6259350180625916,
-0.8563470244407654,
-5.860534191131592,
-0.27323099970817566,
... | [
-886503.5
] | [
3.693807601928711,
8.679144859313965,
-2.5486934185028076,
-5.818967342376709,
-10.39499282836914,
-5.7471184730529785,
-2.4882712364196777,
2.2439610958099365,
3.5883052349090576,
2.9495034217834473,
-0.9572800993919373,
-1.0672911405563354,
2.3583240509033203,
4.727730751037598,
5.0159... |
[H+:48].[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C-:11]([C:9]([N:8]([C:45]([C:42]3([H:43])[H:44])([H:46])[H:47])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:10])[H:50])[H:49... | [
-7.192667007446289,
-2.316256046295166,
-0.49050700664520264,
-5.949395179748535,
-1.4525519609451294,
-1.0659290552139282,
-5.071723937988281,
-1.9575730562210083,
-1.361070990562439,
-6.340351104736328,
-0.8734570145606995,
-1.9556610584259033,
-5.69473123550415,
-0.7467479705810547,
-... | [
-885981.0625
] | [
-17.340160369873047,
71.88080596923828,
-225.58901977539062,
-147.21641540527344,
-160.8311309814453,
-215.26695251464844,
18.09967041015625,
-40.82555389404297,
-24.343496322631836,
7.299718856811523,
-16.212133407592773,
6.47979211807251,
60.246826171875,
206.2057647705078,
362.3141174... |
[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:31])[H:32... | [
1.865265965461731,
0.7373570203781128,
-2.610690116882324,
1.795004963874817,
1.0125880241394043,
-3.665268898010254,
2.518002986907959,
1.4288170337677002,
-2.081904888153076,
2.2455999851226807,
-0.2820799946784973,
-2.5276598930358887,
0.5839110016822815,
0.8290179967880249,
-2.007308... | [
-886478.1875
] | [
9.244423866271973,
-5.207369327545166,
-4.840791702270508,
0.09698474407196045,
-0.3890998959541321,
1.4526259899139404,
-1.1637552976608276,
0.10924968868494034,
-0.4064769148826599,
0.6696224808692932,
3.703258514404297,
-0.1689119040966034,
-8.941001892089844,
0.8395482301712036,
2.83... |
[H:50][c:6]1[c:5]([c:4]([c:9]([c:8]2[c:7]1[C@@:18]([O:17][C:15]2=[O:16])([H:49])[N:19]3[C:20](=[O:21])[C:22]([C:24]([C@@:27]3([H:28])[C:29](=[O:30])[N:31]([H:32])[C:33]([H:34])([H:35])[C@:36]4([C:37]([C:39]([C:41]([O:44]4)([H:42])[H:43])([H:40])[H:45])([H:38])[H:46])[H:47])([H:25])[H:26])([H:23])[H:48])[O:10][C:11]([H:... | [
-4.031836986541748,
-3.2614738941192627,
0.644216001033783,
-4.356514930725098,
-4.142280101776123,
1.1986340284347534,
-2.9987869262695312,
-2.701154947280884,
1.4288239479064941,
-2.4954099655151367,
-1.4646680355072021,
1.1859509944915771,
-1.6234010457992554,
-1.0193699598312378,
2.1... | [
-886511.25
] | [
-8.271292686462402,
-6.8733720779418945,
-3.665675163269043,
-0.041257087141275406,
1.4882042407989502,
-1.0858622789382935,
6.743563652038574,
2.3415257930755615,
0.4086291790008545,
-0.4965151250362396,
4.979604244232178,
-3.076629400253296,
-0.2656642198562622,
2.8101930618286133,
-3.... |
[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:31])[H:32... | [
-5.392014980316162,
-3.0298891067504883,
1.7042319774627686,
-6.234218120574951,
-2.7597010135650635,
2.3362550735473633,
-5.730580806732178,
-3.6067140102386475,
0.8407059907913208,
-4.669622898101807,
-3.629383087158203,
2.262645959854126,
-4.804910182952881,
-1.8097870349884033,
1.285... | [
-886477.625
] | [
-0.9078942537307739,
-10.31360149383545,
0.8564687371253967,
0.985478937625885,
0.012997784651815891,
-0.7440600395202637,
0.1260705590248108,
0.7853467464447021,
2.3959858417510986,
-2.402433156967163,
0.81154865026474,
-0.7389585971832275,
4.65831995010376,
8.341187477111816,
-2.950612... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-8.165423393249512,
-1.5823559761047363,
0.0338280014693737,
-6.783679008483887,
-1.855468988418579,
-0.530236005783081,
-6.388162136077881,
-2.812448024749756,
-0.17111200094223022,
-6.796202182769775,
-1.8862290382385254,
-1.6256730556488037,
-5.911919116973877,
-0.8085349798202515,
-0... | [
-886502.25
] | [
10.659008979797363,
2.0088839530944824,
-1.489875078201294,
-5.950375080108643,
-9.465075492858887,
-5.189411163330078,
-0.9255973696708679,
3.067218542098999,
-2.3193178176879883,
0.5338044762611389,
-0.825157105922699,
4.181964874267578,
-1.1238499879837036,
5.571730613708496,
4.575417... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-4.628880023956299,
-4.262572765350342,
0.912073016166687,
-5.294747829437256,
-3.1652588844299316,
0.10330600291490555,
-5.319737911224365,
-3.4130399227142334,
-0.9635909795761108,
-6.324934005737305,
-2.991455078125,
0.4341079890727997,
-4.543820858001709,
-1.962435007095337,
0.279837... | [
-886501.5625
] | [
-1.1305712461471558,
10.232121467590332,
-3.7176225185394287,
-7.468551158905029,
-8.747061729431152,
-2.97110652923584,
-0.9472706317901611,
1.1357450485229492,
3.875102996826172,
3.407778024673462,
-0.6752634048461914,
-2.316624641418457,
3.469024658203125,
-0.09705589711666107,
2.3662... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
2.3622820377349854,
4.968101978302002,
-0.48513901233673096,
3.757110118865967,
4.479607105255127,
-0.12123999744653702,
4.508246898651123,
4.891458988189697,
-0.7986469864845276,
3.9942939281463623,
4.753939151763916,
0.9116290211677551,
3.8727951049804688,
3.064548969268799,
-0.2639259... | [
-886514.5
] | [
6.908746242523193,
-6.733876705169678,
1.9781498908996582,
-4.040368556976318,
11.18542194366455,
3.82977032661438,
-1.3738815784454346,
-1.30684232711792,
2.526472330093384,
1.0200337171554565,
-0.5723282098770142,
-4.552459239959717,
-0.6290152072906494,
-7.33346700668335,
-1.429937720... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
8.162291526794434,
1.1816999912261963,
0.9948830008506775,
7.096116065979004,
2.2376210689544678,
0.7381489872932434,
7.099390983581543,
2.9993081092834473,
1.5208630561828613,
7.258022785186768,
2.7048699855804443,
-0.23838099837303162,
5.783573150634766,
1.6822669506072998,
0.775786995... | [
-886515.875
] | [
-8.906360626220703,
3.4105374813079834,
-1.8663839101791382,
11.984758377075195,
1.670410394668579,
-3.376830577850342,
-0.43268829584121704,
-1.4635343551635742,
-2.7390496730804443,
-0.9943583607673645,
0.11058729887008667,
4.544904708862305,
-6.553160190582275,
-4.107129096984863,
0.0... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])[C:29](=[C:28]([H:50])[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C:15](=[N+:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])[H:20])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])... | [
-6.433897018432617,
-2.0837559700012207,
1.5691479444503784,
-5.608296871185303,
-2.184640884399414,
0.1447950005531311,
-5.243061065673828,
-3.0983359813690186,
-0.06532599776983261,
-6.370133876800537,
-1.8894439935684204,
-0.6885020136833191,
-4.561299800872803,
-1.5385979413986206,
-... | [
-886112.625
] | [
47.25449752807617,
145.9402313232422,
-142.4822540283203,
-231.80694580078125,
-49.63920211791992,
16.62593650817871,
-2.962369441986084,
-98.07002258300781,
-4.609397888183594,
17.13239097595215,
-18.56311798095703,
30.235849380493164,
158.10682678222656,
202.41162109375,
1.182293176651... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-6.076900959014893,
-2.9573628902435303,
-1.1291409730911255,
-6.562851905822754,
-1.722514033317566,
-0.38373199105262756,
-7.477499961853027,
-1.326069951057434,
-0.8302440047264099,
-6.733952045440674,
-1.9620039463043213,
0.671068012714386,
-5.61981201171875,
-0.6554149985313416,
-0.... | [
-886501
] | [
1.0581555366516113,
8.94359302520752,
3.762549638748169,
-6.130520343780518,
-11.382843017578125,
3.1962087154388428,
2.4366097450256348,
-0.6264206171035767,
2.123100996017456,
-1.200962781906128,
2.030588150024414,
-4.266140460968018,
3.654968500137329,
5.459432125091553,
-3.8384339809... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-2.00998592376709,
-4.507527828216553,
-0.9141629934310913,
-1.1243549585342407,
-3.270904064178467,
-0.84614098072052,
-0.5014209747314453,
-3.306149959564209,
0.05432699993252754,
-0.496084988117218,
-3.1886250972747803,
-1.7365469932556152,
-1.896036982536316,
-2.072679042816162,
-0.8... | [
-886499.6875
] | [
1.9807077646255493,
9.182814598083496,
1.1980468034744263,
4.4543328285217285,
-10.55807876586914,
3.4560515880584717,
-0.4615251123905182,
0.7340125441551208,
-4.5009331703186035,
-0.7552482485771179,
0.459688276052475,
2.5920209884643555,
-4.70417594909668,
1.0357376337051392,
-2.30174... |
[H+:38].[H+:44].[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C-:42]([H:43])[H:45])[O:36][C-:37]([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]... | [
-6.8963398933410645,
-3.044893980026245,
-0.9551129937171936,
-5.735233783721924,
-2.7397871017456055,
-0.0029539999086409807,
-6.167373180389404,
-2.531559944152832,
0.9725329875946045,
-5.074522018432617,
-3.5518579483032227,
0.021858999505639076,
-5.230562210083008,
-1.6809959411621094,... | [
-886100
] | [
54.79545593261719,
15.101076126098633,
-84.03938293457031,
-142.05459594726562,
-108.55280303955078,
11.327176094055176,
2.3739566802978516,
-11.066823959350586,
8.807352066040039,
25.038185119628906,
-31.328115463256836,
9.120450973510742,
127.98523712158203,
155.6818389892578,
46.93680... |
[H+:16].[H+:44].[H:31][C-:26]1[C:27](=[C:28]2[C:23](=[C:22]([C:21](=[C-:19][O-:20])[O:29]2)[C:38]([H:39])([H:40])[H:41])[C:24](=[C:25]1[O:32][C:33]([H:34])([H:35])[H:36])[H:37])[H:30].[H:43][C:42]1=[N+:12]([C:11]([C:9]([N:8]([C:45]1([H:46])[H:47])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:10])... | [
-7.347689151763916,
0.2859309911727905,
1.4866700172424316,
-6.191619873046875,
0.8507500290870667,
0.46307000517845154,
-6.639251232147217,
1.5604850053787231,
-0.344309002161026,
-5.565680980682373,
1.4276310205459595,
0.9997329711914062,
-5.619667053222656,
-0.3424929976463318,
-0.390... | [
-885934.4375
] | [
-9.31665325164795,
24.232969284057617,
-213.2350311279297,
-131.42674255371094,
-45.810516357421875,
-80.25404357910156,
13.520888328552246,
-34.98548889160156,
31.111289978027344,
73.73893737792969,
25.759422302246094,
32.899837493896484,
-25.260971069335938,
101.84744262695312,
131.675... |
[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:31])[H:32... | [
-0.2783629894256592,
-3.9845499992370605,
-1.7096600532531738,
0.7351700067520142,
-3.793565034866333,
-1.3482149839401245,
-0.5882989764213562,
-4.992475986480713,
-1.445847988128662,
-0.29444900155067444,
-3.8493340015411377,
-2.7933599948883057,
-1.2036759853363037,
-3.1107399463653564,... | [
-886478.5
] | [
7.989958763122559,
-3.246523141860962,
-6.9039411544799805,
-1.7932981252670288,
-0.632964015007019,
-0.8470853567123413,
0.20825625956058502,
1.2657727003097534,
0.18610987067222595,
0.4581490755081177,
-1.395443320274353,
2.656904458999634,
-6.91947078704834,
7.525237083435059,
3.08320... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
0.9874060153961182,
4.555830001831055,
1.1483609676361084,
0.8982489705085754,
3.0593678951263428,
1.3213640451431274,
1.544739007949829,
2.5728819370269775,
0.6310309767723083,
1.0244380235671997,
2.7876169681549072,
2.33776593208313,
-0.5872020125389099,
2.4879839420318604,
0.993924021... | [
-885830
] | [
55.13360595703125,
-87.70153045654297,
-180.76278686523438,
-71.40400695800781,
13.231228828430176,
-28.481840133666992,
9.143820762634277,
-12.645707130432129,
-7.275140285491943,
-2.137263298034668,
-16.529911041259766,
17.043148040771484,
92.67180633544922,
26.909263610839844,
327.454... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-1.8533250093460083,
-4.587314128875732,
0.03360600024461746,
-1.0486340522766113,
-3.328524112701416,
0.3274419903755188,
-0.5091480016708374,
-3.419948101043701,
1.2731980085372925,
-0.3454729914665222,
-3.1330881118774414,
-0.4893830120563507,
-1.88993501663208,
-2.1899240016937256,
0... | [
-886498.75
] | [
1.359689712524414,
9.188004493713379,
0.9575848579406738,
5.280551433563232,
-9.440214157104492,
-5.456252098083496,
-0.47848352789878845,
0.9719333052635193,
-2.4878287315368652,
-0.9436609745025635,
-0.20719613134860992,
4.304458141326904,
-5.787738800048828,
0.3929087519645691,
2.3411... |
[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:31])[H:32... | [
1.4766709804534912,
4.519804000854492,
-0.3909890055656433,
1.6529099941253662,
4.754724979400635,
-1.442945957183838,
0.39920300245285034,
4.470139980316162,
-0.21729500591754913,
1.9281339645385742,
5.2724690437316895,
0.250203013420105,
2.08923602104187,
3.2882308959960938,
-0.0474970... | [
-886479.5
] | [
-5.937882423400879,
7.414738655090332,
-6.072988986968994,
-0.5246131420135498,
0.47462961077690125,
3.0462710857391357,
2.0189740657806396,
0.6864539980888367,
-0.33480826020240784,
-0.49444466829299927,
-1.2209604978561401,
-0.30258357524871826,
4.899346351623535,
-9.274447441101074,
1... |
[H+:36].[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:3... | [
-4.786762237548828,
-3.24812388420105,
1.8709100484848022,
-5.433261871337891,
-3.0609309673309326,
2.5455150604248047,
-5.124866008758545,
-3.678708076477051,
0.909400999546051,
-3.9763009548187256,
-3.8978800773620605,
2.162961006164551,
-4.314742088317871,
-2.1605420112609863,
1.23269... | [
-885859.3125
] | [
86.89576721191406,
-101.65202331542969,
-150.61190795898438,
-104.35944366455078,
38.26808547973633,
103.50856018066406,
-28.65275001525879,
-38.93245315551758,
29.471477508544922,
5.84130334854126,
-2.804056406021118,
11.809261322021484,
-209.0042724609375,
171.63064575195312,
224.99133... |
[H:50][c:6]1[c:5]([c:4]([c:9]([c:8]2[c:7]1[C@@:18]([O:17][C:15]2=[O:16])([H:49])[N:19]3[C:20](=[O:21])[C:22]([C:24]([C@@:27]3([H:28])[C:29](=[O:30])[N:31]([H:32])[C:33]([H:34])([H:35])[C@:36]4([C:37]([C:39]([C:41]([O:44]4)([H:42])[H:43])([H:40])[H:45])([H:38])[H:46])[H:47])([H:25])[H:26])([H:23])[H:48])[O:10][C:11]([H:... | [
-3.6105380058288574,
-2.8075199127197266,
-1.3587110042572021,
-3.434997081756592,
-2.9560999870300293,
-2.4289169311523438,
-2.4370861053466797,
-2.9997260570526123,
-0.6088939905166626,
-1.3605860471725464,
-2.2116079330444336,
-0.8669970035552979,
-1.3494700193405151,
-1.167253971099853... | [
-886513.0625
] | [
-3.5853452682495117,
0.6698299646377563,
-2.4810256958007812,
0.042376499623060226,
0.6254079341888428,
0.6693390607833862,
7.051718235015869,
0.2649693489074707,
3.3817219734191895,
2.318450927734375,
-3.2266831398010254,
3.0233871936798096,
0.15169022977352142,
-3.238528251647949,
0.55... |
[H+:46].[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C-:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])[H:47])([H:43])[H:44... | [
-8.527902603149414,
-2.0369410514831543,
-0.8986709713935852,
-7.846487045288086,
-0.7210260033607483,
-1.4589769840240479,
-7.987204074859619,
-0.4858419895172119,
-2.556368112564087,
-8.405791282653809,
0.08454500138759613,
-0.9348520040512085,
-6.560291767120361,
-0.8349140286445618,
... | [
-885949.375
] | [
60.936805725097656,
28.81903076171875,
-209.65443420410156,
-163.00865173339844,
-15.679455757141113,
-51.84816360473633,
-24.134532928466797,
-18.208707809448242,
18.7580509185791,
27.839582443237305,
4.4709248542785645,
0.29790550470352173,
105.91656494140625,
43.485206604003906,
138.4... |
[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C:15]([H:16])([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:31])[H:32... | [
2.148103952407837,
4.321891784667969,
1.0249910354614258,
2.8670129776000977,
5.133965015411377,
0.9511780142784119,
1.3134490251541138,
4.485884189605713,
0.33967798948287964,
1.755152940750122,
4.247939109802246,
2.041348934173584,
2.849817991256714,
3.1404271125793457,
0.6773290038108... | [
-886474.3125
] | [
-8.163430213928223,
5.738012313842773,
3.19582200050354,
-0.5987589955329895,
-1.079423189163208,
-0.10820261389017105,
1.7415679693222046,
0.5915977954864502,
1.6584477424621582,
0.9072384834289551,
1.1969475746154785,
-2.223356246948242,
4.348415374755859,
-8.652983665466309,
-2.557753... |
[H:50][c:6]1[c:5]([c:4]([c:9]([c:8]2[c:7]1[C@@:18]([O:17][C:15]2=[O:16])([H:49])[N:19]3[C:20](=[O:21])[C:22]([C:24]([C@@:27]3([H:28])[C:29](=[O:30])[N:31]([H:32])[C:33]([H:34])([H:35])[C@:36]4([C:37]([C:39]([C:41]([O:44]4)([H:42])[H:43])([H:40])[H:45])([H:38])[H:46])[H:47])([H:25])[H:26])([H:23])[H:48])[O:10][C:11]([H:... | [
-3.9625840187072754,
-2.4782700538635254,
-0.7124050259590149,
-4.784492015838623,
-2.545217990875244,
-1.3752540349960327,
-3.0563390254974365,
-1.4411009550094604,
-1.5073059797286987,
-1.8216370344161987,
-1.4803060293197632,
-1.2882360219955444,
-1.1578530073165894,
-0.9278380274772644... | [
-885919.875
] | [
53.86471939086914,
-14.5791015625,
-229.03443908691406,
-29.728410720825195,
11.59621524810791,
-3.3127832412719727,
-174.281982421875,
-46.39263916015625,
19.8763370513916,
-0.8679687976837158,
3.767723321914673,
-59.266197204589844,
42.85988235473633,
50.311946868896484,
23.95428276062... |
[H+:16].[H:39][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[N:20]([H:40])[C:18](=[O:19])[C-:15]([H:17])[N:14]([H:41])[c:13]2[c:12]([c:11]([c:10]([c:9]([c:8]2[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:53])[O:48][C:49]([H:50])([H:51])[H:52])[O:43][C:44]([H:45])([H:46])[H:47])[H:42])[H:27])[O:28][C:29]([H:30])([H:31])[H:3... | [
-5.498513221740723,
-0.6470580101013184,
-2.7249209880828857,
-6.062964916229248,
0.1314219981431961,
-3.1531829833984375,
-4.795718193054199,
-0.9419159889221191,
-3.6680169105529785,
-6.0647149085998535,
-1.504485011100769,
-2.404093027114868,
-4.6848602294921875,
-0.23667800426483154,
... | [
-885962.75
] | [
-133.2490997314453,
-145.1011962890625,
-276.9730224609375,
-33.22615051269531,
21.03019905090332,
-5.4454216957092285,
-50.92673110961914,
-13.564936637878418,
13.10503101348877,
-13.730062484741211,
-11.747221946716309,
-0.807059109210968,
219.53549194335938,
169.9078826904297,
274.846... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-7.776281833648682,
-2.1764519214630127,
0.32908400893211365,
-6.494700908660889,
-2.150438070297241,
-0.4825179874897003,
-5.923867225646973,
-3.0775039196014404,
-0.3567110002040863,
-6.6994500160217285,
-2.023742914199829,
-1.55178701877594,
-5.700338840484619,
-1.055029034614563,
-0.... | [
-886501.625
] | [
9.853683471679688,
3.886568784713745,
-2.7975142002105713,
-5.51352596282959,
-9.583976745605469,
-5.655764102935791,
-1.762886643409729,
3.2578275203704834,
-1.5860463380813599,
1.4204938411712646,
-1.3126908540725708,
3.8032872676849365,
-1.1556288003921509,
4.577478885650635,
5.727909... |
[H+:13].[H+:25].[H+:28].[H+:48].[H:50][C-:6]1[C+:5]([C-:4]([C+:9]([C-:8]2[C+:7]1[C@@:18]([O:17][C-:15]2[O-:16])([H:49])[N:19]3[C-:27]([C+:24]([C+:22]([C+:20]3[O-:21])[H:23])[H:26])[C-:29]([N:31]([H:32])[C:33]([H:34])([H:35])[C@:36]4([C:37]([C:39]([C:41]([O:44]4)([H:42])[H:43])([H:40])[H:45])([H:38])[H:46])[H:47])[O-:30... | [
-1.9777660369873047,
-4.299738883972168,
-1.960034966468811,
-1.4059799909591675,
-3.8528149127960205,
-2.925049066543579,
-2.0121328830718994,
-3.2822110652923584,
-1.021752953529358,
-1.0035760402679443,
-2.805150032043457,
-0.5280069708824158,
0.260342001914978,
-3.225044012069702,
-1... | [
-885986.9375
] | [
74.52932739257812,
94.09037780761719,
-84.90228271484375,
-22.203819274902344,
-17.700044631958008,
40.86062240600586,
-189.6277618408203,
-90.77812194824219,
-58.14531326293945,
113.31007385253906,
27.782129287719727,
8.852892875671387,
-52.99295425415039,
330.1415710449219,
399.8181457... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-1.22947096824646,
-2.7631430625915527,
1.117110013961792,
-0.26889100670814514,
-3.4809319972991943,
-0.007422000169754028,
-0.09781300276517868,
-4.425875186920166,
0.24168600142002106,
-0.8473979830741882,
-3.4461610317230225,
-1.0127249956130981,
0.9138849973678589,
-3.093437910079956,... | [
-885788.9375
] | [
-14.825108528137207,
45.557037353515625,
-211.3860321044922,
-215.87319946289062,
-0.12955568730831146,
-8.161005020141602,
-7.580697536468506,
-102.85570526123047,
29.58001136779785,
7.1840667724609375,
-7.303201198577881,
39.13239288330078,
170.9263916015625,
72.64147186279297,
7.20835... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
0.026474999263882637,
2.229222059249878,
-2.247667074203491,
1.1625009775161743,
2.838325023651123,
-1.438444972038269,
1.882256031036377,
3.3251330852508545,
-2.105118989944458,
0.784617006778717,
3.5516300201416016,
-0.7033820152282715,
1.8483370542526245,
1.8555430173873901,
-0.661356... | [
-886500.125
] | [
7.499577045440674,
-1.0361621379852295,
5.335572242736816,
-4.972515106201172,
8.432229995727539,
-10.721924781799316,
-2.6073548793792725,
-0.25696149468421936,
3.834768533706665,
2.1458284854888916,
-1.635764241218567,
-1.8361858129501343,
2.3086085319519043,
-3.798280954360962,
4.0131... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-7.537240982055664,
-0.6298490166664124,
-1.3296070098876953,
-6.969199180603027,
-0.8375470042228699,
0.0672369971871376,
-7.671483993530273,
-0.49965900182724,
0.8324019908905029,
-6.726282119750977,
-1.893900990486145,
0.2213679999113083,
-5.792901992797852,
-0.057649001479148865,
0.2... | [
-886501.0625
] | [
6.744554042816162,
0.9202611446380615,
7.010143756866455,
-8.472034454345703,
-9.082521438598633,
-4.542919635772705,
2.50665020942688,
-1.534652829170227,
-1.426202416419983,
-1.9248970746994019,
4.237149715423584,
1.4415611028671265,
3.852949619293213,
6.097980499267578,
1.478763937950... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])[C:29](=[C:28]([H:50])[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([H:3... | [
-0.9538400173187256,
0.9276220202445984,
-2.1652779579162598,
0.496845006942749,
1.0248329639434814,
-2.953321933746338,
0.6685220003128052,
0.2403859943151474,
-3.6005499362945557,
0.4555310010910034,
1.9055169820785522,
-3.587960958480835,
1.44697105884552,
0.9778910279273987,
-2.17663... | [
-885966.5
] | [
19.015745162963867,
55.922149658203125,
-176.20616149902344,
-215.58004760742188,
-4.512308597564697,
-95.8896255493164,
-20.941179275512695,
-50.670196533203125,
-50.47074890136719,
7.385351657867432,
12.451809883117676,
6.6421217918396,
184.49398803710938,
42.04411315917969,
171.352401... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([... | [
-0.35530298948287964,
-2.9652440547943115,
-1.8768789768218994,
0.8841800093650818,
-3.2607619762420654,
-1.0526399612426758,
0.6260280013084412,
-3.648322105407715,
-0.06046200171113014,
1.5250710248947144,
-4.0016021728515625,
-1.5459309816360474,
1.6177990436553955,
-2.0471858978271484,... | [
-886502
] | [
9.797956466674805,
2.6393933296203613,
4.829105377197266,
-4.938904285430908,
-11.975166320800781,
0.43524137139320374,
1.553652048110962,
0.8556540608406067,
-4.0368218421936035,
-2.0496609210968018,
1.9757273197174072,
2.959585189819336,
-2.5276877880096436,
5.23741340637207,
-2.824765... |
[H+:48].[H:49]/[C-:11]=[N+:12](\[C-:42]([H:43])[H:44])/[C:13](=[O:14])[C:15]([H:16])([H:17])/[O+:18]=[C:19](/[C-:21]1[C:22](=[c:23]2[c:24]([c:25]([c:26]([c:27]([c:28]2=[O+:29]1)[H:30])[H:31])[O:32][C:33]([H:34])([H:35])[H:36])[H:37])[C:38]([H:39])([H:40])[H:41])\[O-:20].[H:10][C-:9]([H:50])[N+:8](=[C:45]([H:46])[H:47])... | [
-8.514281272888184,
-2.019252061843872,
1.6277669668197632,
-7.995561122894287,
-1.2748390436172485,
0.2901650071144104,
-8.309080123901367,
-1.7041759490966797,
-0.6383100152015686,
-8.52455997467041,
-0.2911120057106018,
0.24274399876594543,
-6.699703216552734,
-1.3374700546264648,
0.1... | [
-886056.5
] | [
3.4973466396331787,
-35.23453140258789,
-144.900146484375,
-166.20135498046875,
-12.4297456741333,
33.76533508300781,
-38.00325393676758,
-21.855758666992188,
-7.0323052406311035,
28.853336334228516,
-6.821308612823486,
7.645546913146973,
100.05315399169922,
-41.74388885498047,
78.133590... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-9.04744815826416,
-1.3717869520187378,
-0.5685809850692749,
-8.444034576416016,
-0.09627299755811691,
0.0016759999562054873,
-8.939224243164062,
0.7895879745483398,
-0.4017130136489868,
-8.518651962280273,
-0.10153499990701675,
1.0939610004425049,
-7.074329853057861,
0.05135500058531761,
... | [
-886513.75
] | [
7.383272647857666,
6.272838115692139,
2.0245296955108643,
-10.528844833374023,
-4.316500186920166,
5.2569403648376465,
1.6450575590133667,
-1.9460781812667847,
1.9158895015716553,
-0.23907338082790375,
2.0945358276367188,
-4.287006378173828,
7.283458709716797,
0.012657453306019306,
-2.28... |
[H:50][c:6]1[c:5]([c:4]([c:9]([c:8]2[c:7]1[C@@:18]([O:17][C:15]2=[O:16])([H:49])[N:19]3[C:20](=[O:21])[C:22]([C:24]([C@@:27]3([H:28])[C:29](=[O:30])[N:31]([H:32])[C:33]([H:34])([H:35])[C@:36]4([C:37]([C:39]([C:41]([O:44]4)([H:42])[H:43])([H:40])[H:45])([H:38])[H:46])[H:47])([H:25])[H:26])([H:23])[H:48])[O:10][C:11]([H:... | [
-2.8995699882507324,
-2.1710050106048584,
-3.0163168907165527,
-2.4456429481506348,
-3.119251012802124,
-3.3198959827423096,
-2.7283949851989746,
-1.932060956954956,
-1.6395490169525146,
-1.465520977973938,
-1.8103649616241455,
-1.1506999731063843,
-0.31236499547958374,
-1.8973610401153564... | [
-886517.625
] | [
-0.43124040961265564,
-0.5925939083099365,
-4.862810134887695,
0.14130836725234985,
0.8018830418586731,
0.145612895488739,
3.0006489753723145,
1.3880000114440918,
7.314515113830566,
-2.805619478225708,
-0.6804158091545105,
6.040985107421875,
-3.2770092487335205,
-0.8125079870223999,
1.17... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
3.9856998920440674,
5.092040061950684,
-0.2057970017194748,
4.8074750900268555,
3.9420340061187744,
0.357695996761322,
5.84935998916626,
4.006402969360352,
0.03663000091910362,
4.752364158630371,
3.940329074859619,
1.4510149955749512,
4.353676795959473,
2.680521011352539,
-0.131446003913... | [
-886515.5
] | [
2.1255948543548584,
-9.513528823852539,
1.5529025793075562,
0.4295707941055298,
10.805925369262695,
6.127859592437744,
-2.60190486907959,
-0.6450522541999817,
1.655752420425415,
2.3351354598999023,
-0.3856266438961029,
-4.194514751434326,
-2.484731435775757,
-5.898232460021973,
-2.665385... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-8.398868560791016,
-2.9832980632781982,
0.7601379752159119,
-8.217731475830078,
-1.6545170545578003,
0.05101500079035759,
-8.234662055969238,
-1.7764610052108765,
-1.0376709699630737,
-9.007834434509277,
-0.9461399912834167,
0.3242579996585846,
-6.954648017883301,
-1.1109299659729004,
0... | [
-886514.5
] | [
5.40032958984375,
9.468541145324707,
-2.385530471801758,
-10.469583511352539,
-3.442967414855957,
-5.1158013343811035,
-0.5083211660385132,
1.255750060081482,
4.123118877410889,
2.7878236770629883,
-1.9983290433883667,
-1.9497945308685303,
5.568234920501709,
-0.12036557495594025,
2.97907... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])[C:29](=[C:28]([H:50])[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C@@:15]([N:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])([H:20])[C:16]([H:17])([H:18])[H:19])[C:6](=[O:7])[O:5][C:2]([H:3... | [
-5.879357814788818,
-3.1281239986419678,
0.3881230056285858,
-5.384571075439453,
-2.218657970428467,
1.4478759765625,
-6.249022960662842,
-1.551071047782898,
1.7703739404678345,
-5.050919055938721,
-2.8072779178619385,
2.253143072128296,
-4.488860130310059,
-1.4713449478149414,
0.9043499... | [
-886097.3125
] | [
14.992232322692871,
38.06458282470703,
-110.4090805053711,
-147.91265869140625,
-50.89176559448242,
38.046688079833984,
19.574928283691406,
-27.412687301635742,
4.318298816680908,
21.453128814697266,
-9.667923927307129,
29.7988224029541,
98.63394927978516,
122.06934356689453,
-38.3941421... |
[H:50][c:6]1[c:5]([c:4]([c:9]([c:8]2[c:7]1[C@@:18]([O:17][C:15]2=[O:16])([H:49])[N:19]3[C:20](=[O:21])[C:22]([C:24]([C@@:27]3([H:28])[C:29](=[O:30])[N:31]([H:32])[C:33]([H:34])([H:35])[C@:36]4([C:37]([C:39]([C:41]([O:44]4)([H:42])[H:43])([H:40])[H:45])([H:38])[H:46])[H:47])([H:25])[H:26])([H:23])[H:48])[O:10][C:11]([H:... | [
-5.901194095611572,
-0.9910169839859009,
0.881525993347168,
-5.866044044494629,
-1.693882942199707,
0.04776600003242493,
-5.372490882873535,
0.27045199275016785,
0.5296630263328552,
-4.093809127807617,
0.43291300535202026,
0.10779699683189392,
-3.739306926727295,
1.769320011138916,
-0.06... | [
-886505.6875
] | [
-7.13492488861084,
-8.076314926147461,
2.6240856647491455,
-0.6584852337837219,
1.4767314195632935,
2.278970241546631,
3.0948421955108643,
4.107368469238281,
-1.3187551498413086,
5.172005653381348,
-0.3936712443828583,
-1.6100094318389893,
2.5607094764709473,
-4.170151710510254,
0.614307... |
[H:50][c:6]1[c:5]([c:4]([c:9]([c:8]2[c:7]1[C@@:18]([O:17][C:15]2=[O:16])([H:49])[N:19]3[C:20](=[O:21])[C:22]([C:24]([C@@:27]3([H:28])[C:29](=[O:30])[N:31]([H:32])[C:33]([H:34])([H:35])[C@:36]4([C:37]([C:39]([C:41]([O:44]4)([H:42])[H:43])([H:40])[H:45])([H:38])[H:46])[H:47])([H:25])[H:26])([H:23])[H:48])[O:10][C:11]([H:... | [
-2.4642839431762695,
-3.5289180278778076,
-2.510632038116455,
-2.2408759593963623,
-2.7683119773864746,
-3.264786958694458,
-2.327960968017578,
-3.0208780765533447,
-1.2051199674606323,
-1.1123050451278687,
-2.5369250774383545,
-0.8018239736557007,
0.012821000069379807,
-2.557565927505493,... | [
-886513
] | [
-0.8899930715560913,
-1.7070534229278564,
-3.922206163406372,
0.2812245786190033,
-0.6160280704498291,
0.4593692719936371,
3.6928446292877197,
3.2820217609405518,
7.7234954833984375,
-3.875014066696167,
0.8127878308296204,
2.8609912395477295,
1.441078543663025,
0.48865431547164917,
0.275... |
[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C:42]([H:43])([H:44])[H:45])[O:36][C:37]([H:38])([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C-:22]([H:23])[H:24])/[H:49])[H:48].[H:20][C@:15]1([C:8](=[C:9]=[N+:10]([C:11](=[O:12])[N:13]1[H:14])[H:21])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:... | [
-0.07118400186300278,
-4.035616874694824,
0.4546000063419342,
-0.12424899637699127,
-2.795562982559204,
-0.48970600962638855,
-0.44118401408195496,
-2.95192289352417,
-1.5250200033187866,
-0.9424830079078674,
-2.1318359375,
-0.056735001504421234,
0.9888439774513245,
-2.2822139263153076,
... | [
-885928.25
] | [
118.90332794189453,
50.051177978515625,
-161.83836364746094,
-192.13339233398438,
-78.97595977783203,
0.19098596274852753,
-35.33789825439453,
-34.3794059753418,
4.174746990203857,
28.808795928955078,
-1.7197760343551636,
-10.483562469482422,
149.19705200195312,
140.14569091796875,
114.5... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-3.7444469928741455,
-4.775362014770508,
0.2139739990234375,
-2.661875009536743,
-3.705702066421509,
0.18238599598407745,
-1.871588945388794,
-3.922877073287964,
0.9045259952545166,
-2.237238883972168,
-3.630873918533325,
-0.8240249752998352,
-3.1681880950927734,
-2.430438995361328,
0.56... | [
-886512.4375
] | [
3.49176025390625,
9.250447273254395,
0.42410770058631897,
1.6936619281768799,
-10.988571166992188,
-6.459025859832764,
-1.4657602310180664,
1.1180027723312378,
-2.3510193824768066,
0.3331149220466614,
-0.08372370898723602,
4.529536247253418,
-2.367668390274048,
6.4778923988342285,
2.5007... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.