smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H... | [
-2.3155150413513184,
-3.9360780715942383,
-0.10784000158309937,
-2.210988998413086,
-2.442795991897583,
0.10605400055646896,
-1.7127200365066528,
-1.9645359516143799,
1.1153639554977417,
-2.705950975418091,
-1.7179089784622192,
-0.9129130244255066,
-3.045875072479248,
-2.231127977371216,
... | [
-660680.5625
] | [
2.1347174644470215,
0.06884639710187912,
4.782872676849365,
-2.7217700481414795,
-11.054522514343262,
-5.546680450439453,
0.8730097413063049,
1.2233641147613525,
9.680562973022461,
-3.6170778274536133,
1.0682812929153442,
-10.360906600952148,
1.4106882810592651,
-0.2447688728570938,
2.08... |
[H+:44].[H:37][C-:36]1[C:35]([C@@:30]2([C:28](=[O:29])[N:27]([C:32](=[O:33])[N:31]2[H:34])[C:26]([H:47])([H:48])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:7])[C:8]([H:24])([H:25])[C:9]3=[C:10]([C:11]([C:12]([C:13]([C:14]3([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[H:23])[C:41]([C:38]1([H:39])[H:40])([H:4... | [
0.2597300112247467,
2.124572992324829,
-0.5956979990005493,
-0.28500300645828247,
1.6497700214385986,
0.22843299806118011,
-1.6133949756622314,
1.863273024559021,
0.32752999663352966,
-2.2035200595855713,
1.1742709875106812,
1.0066150426864624,
-2.576401948928833,
2.1343319416046143,
-0.... | [
-660292.875
] | [
198.68165588378906,
122.39558410644531,
-247.55963134765625,
-171.9193878173828,
-94.05381774902344,
207.40457153320312,
-146.72103881835938,
-102.8677749633789,
54.50004577636719,
54.806800842285156,
48.21165466308594,
-40.9249153137207,
-92.14468383789062,
10.981446266174316,
231.90647... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C-:11]=[O:12])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:48])[H:43])[H:42].[H:37][C@@:19]1([C:32]([C:29]([C:28]([N:20]1[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])([H:35])[H:36])([H:30])[H:31])([H:33])[H:34])[C:16]([H:17])([H:18])[N+:15](=[C:... | [
-5.028141021728516,
-2.386686086654663,
1.7569810152053833,
-4.605400085449219,
-2.382823944091797,
0.17730000615119934,
-3.5379040241241455,
-1.4072129726409912,
-0.1658419966697693,
-3.848752975463867,
-0.17902399599552155,
-0.17568300664424896,
-5.103905200958252,
0.3117460012435913,
... | [
-660253.6875
] | [
86.32295227050781,
-160.3511962890625,
-79.50357818603516,
-102.01799774169922,
96.05563354492188,
42.8090934753418,
-23.722455978393555,
-166.7396240234375,
16.57269287109375,
-56.60521697998047,
63.17022705078125,
-24.930479049682617,
-111.7426528930664,
84.43939208984375,
56.852947235... |
[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C:19]2([C:35]([C:34]([N:22]([C:21]([C:20]2([H:42])[H:43])([H:40])[H:41])[C:23](=[O:24])[N:25]([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])([H:38])[H:39])([H:36])[H:37... | [
-6.186163902282715,
-1.0215309858322144,
1.6187080144882202,
-6.6658430099487305,
-0.14866499602794647,
1.1640549898147583,
-6.953032970428467,
-1.7030149698257446,
1.9834020137786865,
-5.563164234161377,
-0.6982380151748657,
2.459446907043457,
-5.443799018859863,
-1.7540550231933594,
0.... | [
-660649.625
] | [
-2.6142895221710205,
2.868952989578247,
3.5561113357543945,
0.7055314779281616,
-0.5588821768760681,
0.5344317555427551,
0.832761824131012,
2.0374956130981445,
0.1612645387649536,
-0.5266966223716736,
0.07437706738710403,
-0.9773619771003723,
4.94734001159668,
-2.6718313694000244,
-5.614... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
-6.837646961212158,
-2.4125680923461914,
-0.4892440140247345,
-7.683927059173584,
-2.9402499198913574,
-0.05213499814271927,
-6.14077615737915,
-1.8477269411087036,
0.5940560102462769,
-5.026029109954834,
-1.1078870296478271,
0.33320900797843933,
-4.497251987457275,
-0.8701000213623047,
... | [
-660659.6875
] | [
-2.256169080734253,
-1.9539662599563599,
-3.7513959407806396,
1.0232545137405396,
0.49522021412849426,
-1.9272165298461914,
4.316938877105713,
3.5232651233673096,
5.060505390167236,
2.8086326122283936,
2.294667959213257,
2.0709285736083984,
-6.45497989654541,
-4.456099510192871,
3.326127... |
[H:47][C:43]1=[C:44]([O:45][C:41](=[C:42]1[H:48])[C:2](=[O:1])[N:3]([H:4])[C:5]2([C:33]([C:31]([N:9]([C:8]([C:6]2([H:7])[H:39])([H:37])[H:38])[C:10](=[O:11])[N:12]([H:13])[C:14]3([C:19]([C:18]([C:17]([C:16]([C:15]3([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])[H:30])([H:32])[H:36])([H:34])[... | [
-2.292546033859253,
-2.2176809310913086,
-1.2902330160140991,
-1.6920169591903687,
-1.7715950012207031,
-0.32743000984191895,
-2.1369950771331787,
-0.7659400105476379,
0.4538719952106476,
-1.5321849584579468,
-0.43060100078582764,
1.1900320053100586,
-3.364655017852783,
-0.0289590004831552... | [
-660658.25
] | [
0.7023962140083313,
-3.4071009159088135,
-2.7863166332244873,
-0.52068692445755,
6.074509143829346,
9.007877349853516,
1.7435542345046997,
2.3962478637695312,
4.671180248260498,
1.014238715171814,
-1.1737256050109863,
0.6119868159294128,
-10.914036750793457,
-2.704350233078003,
-6.542426... |
[H+:41].[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C@:19]2([C:20]([C:21](=[N+:22]([C:34]([C:35]2([H:36])[H:37])([H:38])[H:39])[C:23](=[O:24])[N-:25][C:26]([H:27])([H:28])[H:29])[H:40])([H:42])[H:43])[H:44])[H:14].[H:31][C-:... | [
-4.779698848724365,
-3.0329160690307617,
1.3681529760360718,
-5.6981611251831055,
-2.695394992828369,
1.467331051826477,
-4.658981800079346,
-3.567209005355835,
0.3571929931640625,
-4.434203147888184,
-3.6538169384002686,
2.1072239875793457,
-3.904515027999878,
-2.1349289417266846,
1.026... | [
-660193
] | [
21.4711971282959,
-109.13504791259766,
-115.0861587524414,
-106.14570617675781,
34.84596633911133,
20.94466781616211,
-43.01609802246094,
-32.38998031616211,
33.40068435668945,
16.79694366455078,
-28.453847885131836,
46.30760955810547,
90.93952941894531,
88.70038604736328,
33.93894577026... |
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H... | [
-5.360702037811279,
-0.43219301104545593,
0.528033971786499,
-4.06610107421875,
-0.1694750040769577,
-0.45225998759269714,
-4.143867015838623,
0.27024999260902405,
-1.6371649503707886,
-2.974771022796631,
-0.3495680093765259,
0.14744099974632263,
-2.940293073654175,
-0.8660650253295898,
... | [
-660142
] | [
75.60143280029297,
-126.8390884399414,
-101.33036041259766,
-147.75088500976562,
47.3016471862793,
-66.02191162109375,
-5.332399845123291,
-29.730308532714844,
59.99755096435547,
-32.74060821533203,
-34.91830825805664,
78.95841217041016,
-1.126596450805664,
-27.13228416442871,
58.2557525... |
[H:44][C@@:14]1([C:11]([C:8]([C:7]([N:6]1[C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])([H:45])[H:46])([H:9])[H:10])([H:12])[H:13])[C:15]([H:42])([H:43])[N:16]([H:41])[C:17](=[O:18])[C:19]2=[C:20]([C:21]3=[C:22]([C:27]([C:28]([C:29]([C:30]3([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[N:23]([C:24]2=[O:25... | [
6.3134541511535645,
1.969141960144043,
0.08248600363731384,
6.495179176330566,
2.9676129817962646,
0.4722610116004944,
6.212971210479736,
2.0236780643463135,
-0.9978010058403015,
7.170740127563477,
1.3431700468063354,
0.31640198826789856,
5.038050174713135,
1.3936820030212402,
0.68818402... | [
-660679.0625
] | [
-6.159256458282471,
-0.030872851610183716,
4.3340325355529785,
2.5450730323791504,
2.5474624633789062,
0.8608657717704773,
0.21382369101047516,
0.35786181688308716,
-2.883230209350586,
3.0639278888702393,
-0.9836729168891907,
0.3240647315979004,
5.015237808227539,
3.120806932449341,
-4.4... |
[H:45][c:9]1[c:8]([c:13]([n:12][c:11]([c:10]1[N:22]([H:44])[C:23](=[O:24])[N+:25](=[C:27]([H:43])[C:32]([H:33])([H:34])[C:31]([H:35])([H:36])[C:30]([H:37])([H:38])[C:29]([H:39])([H:40])[C-:28]([H:41])[H:42])[H:26])[C:18]([H:19])([H:20])[H:21])[C:14]([H:15])([H:16])[H:17])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46... | [
6.18069314956665,
0.5696139931678772,
1.9848430156707764,
6.127254009246826,
0.02326899953186512,
0.48105698823928833,
6.836136817932129,
0.6033499836921692,
-0.22629599273204803,
6.178130149841309,
-1.0844449996948242,
0.4479379951953888,
4.707715034484863,
0.15046699345111847,
-0.19998... | [
-660330.75
] | [
43.24607467651367,
-109.96704864501953,
-56.0620002746582,
-37.75151443481445,
-5.4607391357421875,
-3.896688461303711,
-32.37236404418945,
-28.116634368896484,
26.094951629638672,
21.062101364135742,
18.386056900024414,
1.8287150859832764,
-4.604238510131836,
-16.79205322265625,
58.4380... |
[H:22][c:19]1[c:20]([c:15]([c:16]([c:17]([c:18]1[H:23])[O:24][C:25]([H:26])([H:27])[H:28])[H:29])[N:14]([H:30])[C:12](=[O:13])[N:11]2[C@@:10]([C:34]([C:32]([C:31]2([H:38])[H:39])([H:33])[H:37])([H:35])[H:36])([H:40])[C:8](=[O:9])[N:7]([H:41])[C:6]([H:42])([H:43])[C:3]([H:4])([H:5])[C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-2.805773973464966,
-1.755802035331726,
2.685760021209717,
-1.3846180438995361,
-1.9889750480651855,
1.8660459518432617,
-1.468229055404663,
-2.952061891555786,
0.7465500235557556,
-0.5802019834518433,
-3.205204963684082,
0.3061070144176483,
-1.9044049978256226,
-4.1731767654418945,
1.05... | [
-660130.1875
] | [
33.049163818359375,
-138.80174255371094,
-82.00607299804688,
-313.8112487792969,
-70.26656341552734,
-146.6136932373047,
-134.69654846191406,
-141.61904907226562,
24.79734230041504,
53.266780853271484,
-3.173704147338867,
-35.3829231262207,
39.04817581176758,
73.01142120361328,
3.4269292... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
-6.131005764007568,
-2.703942060470581,
-0.19173100590705872,
-6.074947834014893,
-2.447376012802124,
0.8624550104141235,
-5.580383777618408,
-1.5561389923095703,
-1.0272530317306519,
-4.147878170013428,
-1.2054229974746704,
-0.617946982383728,
-4.107093811035156,
-0.7660670280456543,
0.... | [
-660651.1875
] | [
-0.8779569864273071,
4.5849223136901855,
-3.243016481399536,
-0.6423473954200745,
-1.1400305032730103,
2.585535764694214,
5.4997053146362305,
-4.1776251792907715,
2.4948513507843018,
-7.378875732421875,
1.450457215309143,
-3.3610188961029053,
2.368027687072754,
-1.8919371366500854,
-1.27... |
[H+:36].[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C@@:19]2([C-:35]([C:34]([N:22]([C:21]([C:20]2([H:42])[H:43])([H:40])[H:41])[C:23](=[O:24])[N:25]([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])([H:38])[H:39])[H... | [
-6.643412113189697,
-1.9795199632644653,
-0.821861982345581,
-6.6757612228393555,
-1.271265983581543,
-1.72576105594635,
-5.76487922668457,
-2.6158409118652344,
-1.2118539810180664,
-7.577418804168701,
-2.5350000858306885,
-0.7565360069274902,
-6.359221935272217,
-1.5120890140533447,
0.1... | [
-660265.5625
] | [
-66.11489868164062,
-202.7092742919922,
-471.94189453125,
-14.834647178649902,
-4.997051239013672,
9.671858787536621,
-25.07788848876953,
-15.905397415161133,
-5.64856481552124,
-2.741866111755371,
-9.135881423950195,
-10.34743881225586,
102.89976501464844,
248.85720825195312,
525.177062... |
[H:25][c:22]1[c:23]([c:18]([c:19]([c:20]([c:21]1[C:26]([H:27])([H:28])[H:29])[H:30])[H:31])[N:17]([H:32])[C:15](=[O:16])[C:14]([H:33])([H:34])[C:13]([H:35])([H:36])[N:12]2[C:37]([C:38]([N:8]([C:9]([C:11]2([H:43])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:39])[H:40])([H:41... | [
-6.109993934631348,
-2.0646259784698486,
-0.47951599955558777,
-5.077507972717285,
-2.4716310501098633,
0.562516987323761,
-4.548254013061523,
-3.3720479011535645,
0.23442800343036652,
-5.545632839202881,
-2.647505044937134,
1.5338499546051025,
-4.128507137298584,
-1.434885025024414,
0.7... | [
-660655
] | [
8.181103706359863,
0.7690215706825256,
5.328027725219727,
-6.592944622039795,
-8.72597885131836,
-5.869396686553955,
-2.342160224914551,
2.6338248252868652,
3.217958927154541,
1.9740220308303833,
-0.05746251717209816,
-2.4739131927490234,
5.284946918487549,
6.2829484939575195,
-0.8498032... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C:11](=[O:12])[C:13](=[O:14])[N:15]([H:38])[C:16]([H:17])([H:18])[C@:19]2([C:32]([C:29]([C:28]([N:20]2[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])([H:35])[H:36])([H:30])[H:31])([H:33])[H:34])[H:37])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:4... | [
-5.444746971130371,
-2.4433629512786865,
0.77811598777771,
-4.690230846405029,
-2.2176129817962646,
-0.5282400250434875,
-3.584444999694824,
-1.3513410091400146,
-0.37404200434684753,
-3.784014940261841,
-0.006850000005215406,
-0.22981999814510345,
-4.990747928619385,
0.6574680209159851,
... | [
-660651.5625
] | [
6.3436055183410645,
4.307933807373047,
-5.949263095855713,
-9.024029731750488,
-8.255256652832031,
1.9066816568374634,
7.105424404144287,
9.599339485168457,
1.811801791191101,
3.39823579788208,
3.9196460247039795,
0.9595687389373779,
0.690272331237793,
-6.214438438415527,
-1.116527557373... |
[H:33][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:34])[H:35])[C:24]([H:36])([H:37])[N:17]2[C:18]([C:19]([C:14]([C:15]([C:16]2([H:38])[H:39])([H:40])[H:41])([H:42])[N:12]([H:13])[C:10](=[O:11])[N:9]([H:43])[C@:8]([H:48])([C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[C:44]([H:45])([H:46])[H:47])([H:20])[H:21])([H:22])[H:2... | [
-6.452670097351074,
-2.464646100997925,
-0.4999299943447113,
-6.909247875213623,
-2.075958013534546,
-1.4123369455337524,
-7.1994829177856445,
-2.9391250610351562,
0.1308020055294037,
-5.6717047691345215,
-3.1768109798431396,
-0.7727599740028381,
-5.9013872146606445,
-1.4011750221252441,
... | [
-660653.0625
] | [
-0.9113165140151978,
-4.752791881561279,
-7.762418746948242,
0.4581656754016876,
-1.3352807760238647,
1.7821502685546875,
0.9470061659812927,
0.8159551620483398,
-0.4470272660255432,
-1.8817379474639893,
0.9665259718894958,
0.48487985134124756,
-1.7782857418060303,
2.9764156341552734,
8.... |
[H:25][c:22]1[c:23]([c:18]([c:19]([c:20]([c:21]1[C:26]([H:27])([H:28])[H:29])[H:30])[H:31])[N:17]([H:32])[C:15](=[O:16])[C:14]([H:33])([H:34])[C:13]([H:35])([H:36])[N:12]2[C:37]([C:38]([N:8]([C:9]([C:11]2([H:43])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:39])[H:40])([H:41... | [
-6.169832229614258,
-1.6227569580078125,
0.7187389731407166,
-5.398033142089844,
-1.8406879901885986,
-0.5756949782371521,
-6.032060146331787,
-1.6611640453338623,
-1.4471139907836914,
-5.000543117523193,
-2.8603010177612305,
-0.6072589755058289,
-4.322052955627441,
-0.9179900288581848,
... | [
-660654.125
] | [
7.305926322937012,
1.1166319847106934,
-6.434226036071777,
-7.290189266204834,
-9.12072467803955,
4.911799907684326,
2.2791171073913574,
-1.0071035623550415,
1.8847333192825317,
-2.2590863704681396,
3.726621627807617,
-1.8719738721847534,
6.768881320953369,
5.2420973777771,
1.02569127082... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C-:11]=[O:12])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:48])[H:43])[H:42].[H:37][C:19]1=[N+:20]([C:28]([C:29]([C:32]1([H:33])[H:34])([H:30])[H:31])([H:35])[H:36])[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25].[H:17][C:16](=[N+:15]([H:38])[C-:13... | [
-4.442083835601807,
-3.1038970947265625,
-1.2397340536117554,
-4.13001012802124,
-2.7382540702819824,
0.13571900129318237,
-3.303244113922119,
-1.4986799955368042,
0.2683910131454468,
-3.9039559364318848,
-0.3780420124530792,
-0.004275000188499689,
-5.257429122924805,
-0.21813899278640747,... | [
-660246.4375
] | [
76.26032257080078,
-94.6968994140625,
-65.23128509521484,
-94.96707916259766,
21.922962188720703,
59.36643600463867,
-7.0691962242126465,
-119.33354187011719,
15.70128345489502,
-84.99861145019531,
35.809993743896484,
-49.47051239013672,
-23.031200408935547,
73.22208404541016,
41.1418724... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N:15]([H:16])[N:17]([H:39])[C:18](=[O:19])[N:20]([H:21])[C:22]2([C:27]([C:26]([C:25]([C:24]([C:23]2([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])[H:38])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47... | [
-5.199196815490723,
-3.497706890106201,
0.9655479788780212,
-3.7449209690093994,
-3.54495906829834,
0.1691569983959198,
-3.617846965789795,
-2.4499459266662598,
-0.8503490090370178,
-3.4550440311431885,
-1.2868579626083374,
-0.49632200598716736,
-3.4263460636138916,
-0.5210149884223938,
... | [
-660079.0625
] | [
64.52032470703125,
-155.576904296875,
-91.17427825927734,
-277.68939208984375,
-62.48355484008789,
-228.7650604248047,
-35.95635986328125,
-240.7608184814453,
2.9020848274230957,
11.993005752563477,
103.94115447998047,
-23.1583309173584,
93.98528289794922,
250.5357666015625,
299.07467651... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
-8.35001277923584,
-1.0564119815826416,
-0.3959600031375885,
-8.726581573486328,
-0.09711699932813644,
-0.3629570007324219,
-6.860897064208984,
-0.8068339824676514,
-1.1308850049972534,
-6.051866054534912,
-0.07137099653482437,
-0.2518090009689331,
-4.8273468017578125,
0.0668950006365776,
... | [
-660191.6875
] | [
62.60737991333008,
-99.3965835571289,
-48.186214447021484,
-33.623348236083984,
39.776851654052734,
17.39180564880371,
-135.48048400878906,
-133.1185760498047,
-47.88111877441406,
-18.727384567260742,
22.642377853393555,
55.138648986816406,
-88.09376525878906,
170.65289306640625,
79.6507... |
[H:45][c:9]1[c:8]([c:13]([n:12][c:11]([c:10]1[N:22]([H:44])[C:23](=[O:24])[N:25]([H:26])[C:27]2([C:32]([C:31]([C:30]([C:29]([C:28]2([H:41])[H:42])([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])[H:43])[C:18]([H:19])([H:20])[H:21])[C:14]([H:15])([H:16])[H:17])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46]... | [
-1.1344009637832642,
-4.438876152038574,
-0.558722972869873,
-1.189188003540039,
-3.681041955947876,
0.7602570056915283,
-2.069504976272583,
-3.987848997116089,
1.3345750570297241,
-0.2835640013217926,
-3.84731388092041,
1.3479059934616089,
-1.2405120134353638,
-2.2710120677948,
0.552178... | [
-660671.9375
] | [
-1.242953896522522,
7.881678104400635,
5.429166793823242,
-3.3762316703796387,
-13.187246322631836,
0.39699628949165344,
4.653744220733643,
1.0615482330322266,
-0.4436595141887665,
-3.099287986755371,
0.8608207106590271,
-0.821694552898407,
3.0779833793640137,
6.641567707061768,
-1.13716... |
[H:22][c:19]1[c:20]([c:15]([c:16]([c:17]([c:18]1[H:23])[O:24][C:25]([H:26])([H:27])[H:28])[H:29])[N:14]([H:30])[C:12](=[O:13])[N:11]2[C@@:10]([C:34]([C:32]([C:31]2([H:38])[H:39])([H:33])[H:37])([H:35])[H:36])([H:40])[C:8](=[O:9])[N:7]([H:41])[C:6]([H:42])([H:43])[C:3]([H:4])([H:5])[C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-1.218711018562317,
-1.467993974685669,
1.9208660125732422,
-1.9522550106048584,
-2.802783966064453,
1.860280990600586,
-2.419332981109619,
-3.1839759349823,
0.4547320008277893,
-1.5654950141906738,
-3.173583984375,
-0.22712500393390656,
-2.80674409866333,
-4.204503059387207,
0.487412005... | [
-660664.25
] | [
-2.090517044067383,
-3.4038898944854736,
3.5938618183135986,
2.9386980533599854,
0.7789527773857117,
-5.114593029022217,
-5.087361812591553,
2.7785351276397705,
5.065974712371826,
1.4540098905563354,
-2.558440923690796,
-1.4366862773895264,
0.614608645439148,
-0.7183597087860107,
-1.9943... |
[H+:41].[H:33][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:34])[H:35])[C:24]([H:36])([H:37])[N:17]2[C:16]([C-:15]([C@:14]([C:19]([C:18]2([H:22])[H:23])([H:20])[H:21])([H:42])[N:12]([H:13])[C:10](=[O:11])[N:9]([H:43])[C@:8]([H:48])([C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[C:44]([H:45])([H:46])[H:47])[H:40])([H:38])[H... | [
3.58941388130188,
2.9443390369415283,
-0.514627993106842,
3.3271939754486084,
2.5661940574645996,
-1.5631840229034424,
4.602795124053955,
3.6228110790252686,
-0.7907500267028809,
2.831916093826294,
3.506472110748291,
-0.12818500399589539,
3.83857798576355,
1.668552041053772,
0.1072309985... | [
-660154.5
] | [
115.5994644165039,
-42.408992767333984,
-125.98543548583984,
-2.188007116317749,
26.25997543334961,
25.75907325744629,
-58.730072021484375,
-46.22013473510742,
33.08790588378906,
-42.754661560058594,
20.974563598632812,
40.03481674194336,
-241.77597045898438,
185.09396362304688,
123.3501... |
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H... | [
-2.631671905517578,
-2.5129940509796143,
-2.3003990650177,
-1.9411649703979492,
-1.3975039720535278,
-1.5539970397949219,
-0.841929018497467,
-0.9613329768180847,
-1.8640300035476685,
-2.6408660411834717,
-0.9000679850578308,
-0.5189110040664673,
-3.4657230377197266,
-1.3806250095367432,
... | [
-660687.25
] | [
4.575536727905273,
0.5452986359596252,
-1.901636004447937,
-8.40376091003418,
-5.885265350341797,
-4.644157886505127,
2.528655529022217,
3.088785171508789,
-5.787622451782227,
-3.9477760791778564,
3.0034356117248535,
6.755424499511719,
0.6780477166175842,
-0.6103883385658264,
-2.80317425... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
5.393086910247803,
3.3538260459899902,
0.5305410027503967,
5.241308212280273,
4.078451156616211,
1.3279579877853394,
5.8412861824035645,
2.018073081970215,
1.1139949560165405,
6.159988880157471,
0.9503470063209534,
0.04725800082087517,
5.091795921325684,
0.05640200152993202,
-0.348787009... | [
-660654.6875
] | [
0.445360004901886,
-3.3305537700653076,
3.990128993988037,
-1.042728066444397,
2.95047926902771,
-0.12981538474559784,
0.5531345009803772,
-0.7097589373588562,
-5.9841628074646,
1.7557823657989502,
2.1484906673431396,
5.6506757736206055,
-1.8809505701065063,
-1.2099097967147827,
-1.78702... |
[H:24][C:20]1=[C:21]([O:22][C:18](=[C:19]1[H:25])[C:16](=[O:17])[N:15]2[C:26]([C:27]([N:12]([C:13]([C:14]2([H:32])[H:33])([H:34])[H:35])[C:11]([H:36])([H:37])[C:9](=[O:10])[N:8]3[C:38]([C@:3]([C:4]([C:5]([C:7]3([H:41])[H:42])([H:6])[H:43])([H:44])[H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:39])[H:40])([H:28])[H:29])(... | [
-6.495288848876953,
-1.1826330423355103,
1.0097479820251465,
-6.266965866088867,
-2.1548728942871094,
1.4417999982833862,
-5.344559192657471,
-0.7041490077972412,
0.13217900693416595,
-5.088891983032227,
-1.6667410135269165,
-1.0295419692993164,
-3.8867909908294678,
-1.2039589881896973,
... | [
-660630.125
] | [
4.59088134765625,
4.416794300079346,
-3.871134042739868,
-0.002060957020148635,
-3.155238628387451,
1.6384820938110352,
0.43818339705467224,
-8.486307144165039,
3.550826072692871,
-0.025699114426970482,
9.567069053649902,
-2.624417543411255,
2.269756317138672,
-5.942801475524902,
3.53428... |
[H+:22].[H+:27].[H+:38].[H:39][C-:31]1[C:32]([C:34]([C@:10]([N:11]1[C:12](=[O:13])[N:14]([H:30])[C:15]2=[C:16]([C:17](=[C:18]([C-:19]=[C:20]2[H:21])[H:23])[O:24][C-:25]([H:26])[H:28])[H:29])([H:40])[C:8](=[O:9])[N:7]([H:41])[C:6]([H:42])([H:43])[C:3]([H:4])([H:5])[C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:48])([H:35]... | [
1.8689810037612915,
5.276126861572266,
0.34186699986457825,
2.1008520126342773,
4.145183086395264,
1.278249979019165,
1.8634719848632812,
2.858001947402954,
0.6620079874992371,
1.7193020582199097,
2.0027670860290527,
1.4725539684295654,
0.7651900053024292,
2.5718929767608643,
0.023118000... | [
-660230.5
] | [
81.93839263916016,
-80.32432556152344,
-79.75173950195312,
-256.1212463378906,
48.16713333129883,
-35.301326751708984,
-195.10720825195312,
-131.22084045410156,
33.265113830566406,
5.628525733947754,
42.80220031738281,
-20.086912155151367,
44.41681671142578,
45.117210388183594,
48.392005... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
8.385882377624512,
-1.3650319576263428,
-0.29404500126838684,
8.228100776672363,
-1.4448570013046265,
-1.3678239583969116,
7.0556559562683105,
-1.3988590240478516,
0.4473559856414795,
6.144538879394531,
-0.2491379976272583,
0.010844999924302101,
4.939817905426025,
-0.20672200620174408,
0... | [
-660653.125
] | [
-4.626328945159912,
-2.468071937561035,
2.3424413204193115,
1.479851245880127,
-0.13345229625701904,
-3.0665390491485596,
1.8192261457443237,
5.546281814575195,
-5.355041980743408,
2.6177971363067627,
-7.893656253814697,
5.101478099822998,
0.2585860788822174,
1.5296285152435303,
3.031910... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C-:21]([H:22])[H:23])[H:15].[H:41][C:24](=[N+:25]1[C:30]([C:29]([C:28]([C:27]([C:26]1([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
8.612208366394043,
0.9112809896469116,
0.2388399988412857,
7.816627025604248,
-0.3209710121154785,
0.15288099646568298,
8.027692794799805,
-0.869596004486084,
-0.7299889922142029,
7.855502128601074,
-0.9382879734039307,
1.0406110286712646,
6.33253812789917,
-0.05232600122690201,
-0.06205... | [
-660289.5
] | [
67.5860824584961,
-116.25155639648438,
-110.34589385986328,
-73.93586730957031,
-29.863882064819336,
14.994699478149414,
16.73500633239746,
-17.30671501159668,
-12.209554672241211,
4.306121826171875,
-6.9606614112854,
1.3298768997192383,
6.914553165435791,
33.490867614746094,
14.66630077... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C:11](=[O:12])[C:13](=[O:14])[N:15]([H:38])[C:16]([H:17])([H:18])[C@:19]2([C:32]([C:29]([C:28]([N:20]2[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])([H:35])[H:36])([H:30])[H:31])([H:33])[H:34])[H:37])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:4... | [
-5.03092622756958,
-2.8063371181488037,
0.7779369950294495,
-4.145461082458496,
-2.599104881286621,
-0.44679999351501465,
-3.209080934524536,
-1.5557769536972046,
-0.2697330117225647,
-3.6209590435028076,
-0.25317999720573425,
-0.3121330142021179,
-4.879370212554932,
0.19022899866104126,
... | [
-660650.625
] | [
6.409175395965576,
4.640844821929932,
-5.632959365844727,
-7.878705024719238,
-9.295745849609375,
1.8362129926681519,
5.285510540008545,
10.662190437316895,
1.4758455753326416,
2.559659957885742,
4.492403507232666,
0.8920825123786926,
1.7533550262451172,
-6.015783786773682,
-0.3218424916... |
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H... | [
3.068129062652588,
3.2119359970092773,
0.3533500134944916,
2.5547969341278076,
1.9076039791107178,
-0.20703600347042084,
1.7811599969863892,
1.8498059511184692,
-1.1550780534744263,
3.0147929191589355,
0.8139399886131287,
0.4190869927406311,
3.5596790313720703,
0.9183149933815002,
1.2608... | [
-660681.875
] | [
-3.027747392654419,
1.0865192413330078,
-3.6169652938842773,
5.672633647918701,
7.286742210388184,
5.541473388671875,
0.3552672266960144,
1.7574081420898438,
-9.587976455688477,
2.2565367221832275,
-5.819063186645508,
5.217496395111084,
0.23029592633247375,
2.49839448928833,
-1.888028740... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-2.765887975692749,
-4.189852237701416,
0.48145100474357605,
-2.4653749465942383,
-2.9487059116363525,
1.3097620010375977,
-1.3957690000534058,
-2.9040989875793457,
1.5420819520950317,
-3.0463099479675293,
-2.9419429302215576,
2.2347400188446045,
-2.847177028656006,
-1.75599205493927,
0.... | [
-660658.3125
] | [
0.8560358881950378,
9.699239730834961,
1.5363153219223022,
6.211256980895996,
-10.843602180480957,
3.555786371231079,
-4.676769256591797,
0.36553052067756653,
1.1627153158187866,
2.232117176055908,
0.5444934368133545,
-2.1467723846435547,
-0.4885108470916748,
6.35945987701416,
-6.4295158... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
7.862558841705322,
-1.2530410289764404,
-1.5653120279312134,
7.362937927246094,
-0.06477399915456772,
-0.7652729749679565,
7.8692240715026855,
0.004129999782890081,
0.20478299260139465,
7.530269145965576,
0.8774070143699646,
-1.3000990152359009,
5.963990211486816,
-0.22766199707984924,
-... | [
-660663.625
] | [
-7.613315105438232,
5.718761920928955,
5.28109073638916,
12.076934814453125,
4.0263566970825195,
-1.2408194541931152,
-1.7717198133468628,
0.9872789978981018,
-3.5793261528015137,
-0.19025668501853943,
-3.2794687747955322,
2.988229990005493,
-5.1291704177856445,
-5.537200927734375,
-1.82... |
[H+:38].[H:23][C-:18]1[C:19](=[C:20]([C:15](=[C:16]([C:17]1=[O:24])[H:29])[N:14]([H:30])[C:12](=[O:13])[N+:11]2=[C:31]([C:32]([C:34]([C@:10]2([H:40])[C:8](=[O:9])[N:7]([H:41])[C:6]([H:42])([H:43])[C:3]([H:4])([H:5])[C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:48])([H:35])[H:36])([H:33])[H:37])[H:39])[H:21])[H:22].[H:26... | [
0.3046410083770752,
3.9766669273376465,
0.6941959857940674,
1.4872310161590576,
3.7608680725097656,
-0.45037001371383667,
2.873924970626831,
3.5693860054016113,
0.11852999776601791,
3.491399049758911,
3.3597159385681152,
-0.6965039968490601,
3.0457990169525146,
4.1386399269104,
0.6239119... | [
-660183.5
] | [
90.26789093017578,
-104.37519836425781,
-62.490821838378906,
-106.62752532958984,
20.22928237915039,
-32.1642951965332,
-221.13369750976562,
-535.6205444335938,
-366.34954833984375,
37.0896110534668,
-2.3356974124908447,
-19.280845642089844,
155.38992309570312,
464.3429870605469,
407.370... |
[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:45])[N:14]([H:44])[C:15](=[O:16])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:42])([H:43])[C:22]([H:40])([H:41])[C:23]([H:38])([H:39])[N:24]=[C:25]([H:36])[H:37])[C:10]([H:11])([H:12])[H:13])[H:9].[H:31][C:30](=[C:29]([H:33])[H:34])[H:32].[H:27][C:26](=[... | [
-5.270727157592773,
-3.143683910369873,
-0.868897020816803,
-4.945418834686279,
-1.8448519706726074,
-0.26229000091552734,
-3.739635944366455,
-1.068194031715393,
-0.4568449854850769,
-3.612483024597168,
0.024508999660611153,
0.173116996884346,
-4.623652935028076,
0.45128700137138367,
0.... | [
-660260.75
] | [
134.90280151367188,
-27.103586196899414,
-72.71404266357422,
-76.65953063964844,
38.72726058959961,
78.82911682128906,
-183.18557739257812,
-167.63157653808594,
9.264705657958984,
90.9361343383789,
120.03961944580078,
22.6470947265625,
-121.56121826171875,
130.7501220703125,
159.10742187... |
[H+:29].[H+:47].[H:22][C-:19]1[C+:20]([C+:15]([C+:16]([C-:17]([C+:18]1[C:23]([C-:28]([H:30])[H:31])([C:24]([H:25])([H:26])[H:27])[C:32]([H:33])([H:34])[H:35])[H:36])[H:37])[C+:13]([N:12]([H:38])[N:11]([H:39])[C+:9]([C-:7]([N:6]([H:40])[C+:5]([C-:45]([H:46])[H:48])[C:41]([H:42])([H:43])[H:44])[O-:8])[O-:10])[O-:14])[H:2... | [
4.39176082611084,
1.056751012802124,
1.286331057548523,
5.197976112365723,
0.21915900707244873,
1.2448710203170776,
5.0446319580078125,
2.0783040523529053,
1.3035989999771118,
3.680418014526367,
0.9198390245437622,
1.9851570129394531,
3.6341779232025146,
0.8798390030860901,
-0.2942630052... | [
-659958.5
] | [
127.93740844726562,
-0.789360761642456,
-138.00941467285156,
-31.030370712280273,
27.390493392944336,
14.905461311340332,
-46.81281661987305,
-53.53998565673828,
3.7603986263275146,
-49.4739990234375,
-4.210271835327148,
56.706153869628906,
-51.149314880371094,
113.13782501220703,
213.28... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
-5.692440986633301,
-3.310075044631958,
-1.4353220462799072,
-6.61834716796875,
-3.0840210914611816,
-1.259456992149353,
-4.649839878082275,
-2.1016969680786133,
-1.1029269695281982,
-4.824619770050049,
-2.025221109390259,
0.4200870096683502,
-4.014934062957764,
-1.1390260457992554,
0.86... | [
-660244.5625
] | [
183.28160095214844,
-80.03034210205078,
-74.27725982666016,
-122.65945434570312,
27.838125228881836,
33.53227233886719,
-96.44632720947266,
-71.57819366455078,
-22.238056182861328,
-125.9960708618164,
-122.97196197509766,
-30.508638381958008,
-7.020020008087158,
227.30535888671875,
116.4... |
[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:45])[N:14]([H:44])[C:15](=[O:16])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:42])([H:43])[C:22]([H:40])([H:41])[C:23]([H:38])([H:39])[N:24]2[C:30]([C:29]([O:28][C:26]([C:25]2([H:36])[H:37])([H:27])[H:35])([H:33])[H:34])([H:31])[H:32])[C:10]([H:11])([H:1... | [
5.665404796600342,
2.4832570552825928,
1.7397019863128662,
5.260727882385254,
1.522102952003479,
0.6641449928283691,
4.045485973358154,
0.8589349985122681,
0.7257980108261108,
3.673430919647217,
-0.04427099972963333,
-0.26365000009536743,
4.522333145141602,
-0.3004229962825775,
-1.348495... | [
-660652.125
] | [
0.7549541592597961,
-0.6537467241287231,
0.09330514073371887,
1.0482207536697388,
-1.9003232717514038,
-4.315095901489258,
-1.187162160873413,
0.42392152547836304,
1.7548147439956665,
9.797533988952637,
7.93515157699585,
2.5104329586029053,
-2.03497314453125,
-0.10947855561971664,
1.2947... |
[H:44][c:39]1[c:40]([c:41]([c:36]([c:37]([c:38]1[H:45])[H:46])[C:35]([H:47])([H:48])[C:32]([H:33])([H:34])[N:30]([H:31])[C:28](=[O:29])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:26])([H:27])[C:6]([H:7])([H:8])[C:9]([H:24])([H:25])[N:10]2[C:15]([C:14]([O:13][C:12]([C:11]2([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:16])[H:17... | [
-0.4770430028438568,
-0.14228999614715576,
-1.8974239826202393,
-0.4734030067920685,
0.0409960001707077,
-0.7849199771881104,
0.10731899738311768,
1.1232709884643555,
-0.11171799898147583,
-0.1728380024433136,
0.9898340106010437,
0.8867070078849792,
0.8882060050964355,
1.8214869499206543,
... | [
-660150.125
] | [
22.251527786254883,
-38.796756744384766,
-212.81373596191406,
-31.5130558013916,
84.02359008789062,
208.73907470703125,
-224.74008178710938,
-271.3659362792969,
76.74653625488281,
24.89340591430664,
28.83710289001465,
-19.150596618652344,
136.39759826660156,
231.38026428222656,
171.52102... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-7.6928181648254395,
-2.222805976867676,
-0.6388180255889893,
-7.371750831604004,
-1.2921509742736816,
0.5225200057029724,
-7.976576805114746,
-0.38154399394989014,
0.453574001789093,
-7.5472612380981445,
-1.7844350337982178,
1.4816499948501587,
-5.992938041687012,
-0.9316509962081909,
0... | [
-660660.1875
] | [
5.614418983459473,
6.048767566680908,
5.004054546356201,
-12.983804702758789,
-0.9482109546661377,
-3.8189947605133057,
2.0583624839782715,
-3.86845064163208,
2.3634018898010254,
0.6582409739494324,
2.3272674083709717,
-2.3278841972351074,
7.498593807220459,
-1.0015017986297607,
1.550456... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
-5.678782939910889,
-3.2358720302581787,
0.4754439890384674,
-5.960100173950195,
-2.8108179569244385,
1.4445470571517944,
-5.403317928314209,
-2.2317581176757812,
-0.4694859981536865,
-4.388469219207764,
-1.3587379455566406,
-0.21346400678157806,
-3.5732510089874268,
-1.3857439756393433,
... | [
-660660.25
] | [
-0.760871410369873,
-3.382298469543457,
3.2447526454925537,
0.5740251541137695,
-0.3643624782562256,
-0.6710798144340515,
2.1818952560424805,
5.703646183013916,
-4.269284248352051,
2.1003262996673584,
2.7600021362304688,
-0.2775307297706604,
-6.918700218200684,
-6.2416486740112305,
-1.80... |
[H+:38].[H:47][C:43]1=[C:44]([O:45][C:41](=[C:42]1[H:48])[C:2](=[O:1])/[N+:3](=[C:5](\[H:40])/[C:33]([H:34])([H:35])[C:31]([H:32])([H:36])[N:9]([C:8](=[C:6]([H:7])[H:39])[H:37])[C:10](=[O:11])[N:12]([H:13])[C@@:14]([H:30])([C-:15]([H:28])[H:29])[C:19]([H:20])([H:21])[C:18]([H:22])([H:23])[C:17]([H:24])([H:25])[C-:16]([... | [
-2.0422489643096924,
-2.1472740173339844,
1.5931240320205688,
-1.4330159425735474,
-1.7782119512557983,
0.4657680094242096,
-1.8700820207595825,
-0.6042150259017944,
-0.2519420087337494,
-1.4565390348434448,
-0.3919129967689514,
-1.0483980178833008,
-3.132612943649292,
-0.07441700249910355... | [
-660232.75
] | [
59.707401275634766,
42.26959991455078,
-122.74274444580078,
-152.5247039794922,
52.029632568359375,
149.77857971191406,
-39.89582443237305,
-134.27345275878906,
135.9274139404297,
47.552982330322266,
26.56362533569336,
-106.4836654663086,
-35.727596282958984,
138.3449249267578,
113.13418... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C:27]([H:28])([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:3... | [
-6.4812798500061035,
-1.7499350309371948,
1.358512043952942,
-5.241432189941406,
-1.069398045539856,
0.5803380012512207,
-5.1881327629089355,
0.41368499398231506,
0.45586898922920227,
-4.244869232177734,
0.9106040000915527,
-0.20104500651359558,
-3.2532670497894287,
0.010758999735116959,
... | [
-660274.5
] | [
95.8144302368164,
-101.54415130615234,
-104.29745483398438,
-212.88792419433594,
104.83819580078125,
126.53977966308594,
-180.69161987304688,
-105.50420379638672,
99.6487808227539,
112.94447326660156,
-67.71033477783203,
-80.8653564453125,
-60.8718376159668,
81.66825103759766,
84.6869964... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C:27]([H:28])([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:3... | [
5.182150840759277,
3.638343095779419,
-0.5418530106544495,
4.365660190582275,
2.4229369163513184,
-0.22038300335407257,
2.998505115509033,
2.5122199058532715,
0.0023330000694841146,
2.2623209953308105,
1.3756810426712036,
0.27104899287223816,
2.871572971343994,
0.12690100073814392,
0.320... | [
-660662.5
] | [
-0.007914169691503048,
-0.9506074786186218,
-1.369031548500061,
-0.8428412675857544,
0.4066784977912903,
0.9279677867889404,
2.196122884750366,
-0.10838522762060165,
0.6078981161117554,
-0.028776319697499275,
-3.8254623413085938,
-0.26957863569259644,
4.777552127838135,
7.182138442993164,
... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C:27]([H:28])([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:3... | [
-4.8749680519104,
-2.8301470279693604,
0.5548070073127747,
-4.0016770362854,
-1.6473469734191895,
0.2648960053920746,
-2.6299569606781006,
-1.7986849546432495,
0.10936199873685837,
-1.822587013244629,
-0.7068099975585938,
-0.1414559930562973,
-2.378200054168701,
0.5623229742050171,
-0.22... | [
-660660.125
] | [
0.6167075634002686,
0.450732946395874,
1.9432168006896973,
-0.46887126564979553,
0.4268030822277069,
-0.9156494736671448,
-2.2206692695617676,
2.6135828495025635,
-0.12199371308088303,
0.671197235584259,
1.2014027833938599,
-0.4824785590171814,
-5.275761604309082,
-7.872828483581543,
3.2... |
[H+:13].[H+:26].[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C-:27]([H:39])[H:40])[H:34])[H:35].[H:8][C-:7]([H:9])[C@@:6]([H:20])([C:21](=[O:22])/[N+:23](=[C-:25]/[C:41](=[O:42])[N:43]([H:44])[H:45])/[H:24])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H:48].[H:12][C:11](=[C:10]([H:19])[C:15]([H:16])... | [
2.6819980144500732,
3.8454160690307617,
1.060878038406372,
2.017194986343384,
2.7777369022369385,
0.2180050015449524,
1.0850989818572998,
3.12723708152771,
-0.5455009937286377,
2.3697071075439453,
1.4970380067825317,
0.38047298789024353,
2.9851861000061035,
1.1634809970855713,
1.00537502... | [
-660242.8125
] | [
112.45970916748047,
-110.3980484008789,
-101.76998138427734,
-55.266082763671875,
30.048925399780273,
-4.977962970733643,
28.76131820678711,
-23.9995174407959,
16.24586296081543,
-75.91060638427734,
-28.016569137573242,
-48.169403076171875,
65.08285522460938,
-7.62254524230957,
66.869590... |
[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C:19]2([C:35]([C:34]([N:22]([C:21]([C:20]2([H:42])[H:43])([H:40])[H:41])[C:23](=[O:24])[N:25]([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])([H:38])[H:39])([H:36])[H:37... | [
-5.128852844238281,
-2.4137420654296875,
-0.5493059754371643,
-4.163193225860596,
-2.5231680870056152,
-1.0530380010604858,
-5.0056610107421875,
-2.626811981201172,
0.5168489813804626,
-5.840786933898926,
-3.1170709133148193,
-0.978289008140564,
-5.681893825531006,
-1.1361689567565918,
-... | [
-660648.9375
] | [
2.2027859687805176,
-4.945760726928711,
0.739769697189331,
-0.594718873500824,
0.2541060447692871,
0.7731766700744629,
0.30704107880592346,
0.3142722249031067,
-0.8416317105293274,
1.8898892402648926,
0.2890913188457489,
1.0388681888580322,
-2.15425968170166,
8.044586181640625,
-0.255233... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N:15]([H:16])[N:17]([H:39])[C:18](=[O:19])[N:20]([H:21])[C:22]2([C:27]([C:26]([C:25]([C:24]([C:23]2([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])[H:38])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47... | [
5.289628982543945,
4.096516132354736,
0.07494799792766571,
4.686860084533691,
2.8303909301757812,
-0.513342022895813,
4.451111793518066,
1.9321659803390503,
0.5528020262718201,
3.8851571083068848,
0.7266849875450134,
0.2855449914932251,
3.648386001586914,
-0.09332899749279022,
1.39119899... | [
-660648.3125
] | [
-4.1497273445129395,
-9.649693489074707,
-1.2559587955474854,
2.3192927837371826,
7.046916961669922,
-5.481863498687744,
-0.277782142162323,
-2.0010480880737305,
4.3828125,
-1.9446954727172852,
-4.897469520568848,
0.33719414472579956,
1.1101727485656738,
3.950671911239624,
-1.46819233894... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-5.061869144439697,
-2.974843978881836,
-1.441452980041504,
-4.839875221252441,
-2.1300759315490723,
-0.2812129855155945,
-4.570012092590332,
-2.6387929916381836,
0.5679069757461548,
-5.876835823059082,
-1.6340290307998657,
-0.08277899771928787,
-3.942563056945801,
-1.3307080268859863,
-... | [
-660183.8125
] | [
37.800682067871094,
-117.02923583984375,
-67.20391845703125,
-186.41043090820312,
-76.14753723144531,
0.2857603430747986,
6.131369590759277,
-39.23113250732422,
52.42148971557617,
34.63899230957031,
-12.090877532958984,
1.4394242763519287,
116.22010040283203,
207.31532287597656,
59.66740... |
[H+:45].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N:15]([H:16])[N:17]([H:39])[C:18](=[O:19])/[N+:20](=[C:22](\[H:38])/[C:23]([H:36])([H:37])[C-:24]([H:34])[H:35])/[H:21])[H:42])[H:43])/[O+:3]=[C:2](\[H:44])/[C:1]([H:46])([H:47])[H:48])[H:10].[H:28][C-:27]([H:29])[C:26]([H:30])([H:3... | [
-6.2555317878723145,
2.403697967529297,
-0.7062770128250122,
-6.673495769500732,
0.965694010257721,
-0.6622290015220642,
-5.980703830718994,
0.3239000141620636,
0.30209699273109436,
-4.851119041442871,
-0.30504900217056274,
0.042125001549720764,
-4.210240840911865,
-0.3810499906539917,
-... | [
-660199.5
] | [
60.57666778564453,
-75.42259216308594,
-140.49407958984375,
-144.40379333496094,
2.0255281925201416,
-27.27400779724121,
-37.18544387817383,
0.46590909361839294,
29.60817527770996,
-38.79054641723633,
18.11155128479004,
-97.10079193115234,
-138.93251037597656,
66.59891510009766,
100.3859... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:13])([H:14])[C:15]([H:43])([H:44])[N:16]([H:42])[C:17](=[O:18])[C:19]([H:40])([H:41])[N:20]2[C:21]([C:22]([C:25]([C:31]([C:32]2([H:33])[H:34])([H:35])[H:36])([H:37])[C:26](=[O:27])[N:28]([H:29])[H:30])([H:23])[H:24])([H:38])[H:39])[H:45])[H:46])[O:3][C:1]([H:2])([H:47... | [
-4.0962958335876465,
-3.6006550788879395,
-0.20041300356388092,
-2.989888906478882,
-3.684403896331787,
-0.7203189730644226,
-4.551473140716553,
-2.2413830757141113,
-0.5288559794425964,
-4.013833999633789,
-1.2718919515609741,
-0.023645000532269478,
-4.628626823425293,
-0.1821680068969726... | [
-660316
] | [
54.291664123535156,
-27.541780471801758,
-83.1264877319336,
-57.30815124511719,
1.637998342514038,
35.18006134033203,
-95.15660858154297,
-258.60394287109375,
-58.04253005981445,
-31.913284301757812,
62.647090911865234,
-25.1986083984375,
195.8290557861328,
203.15267944335938,
180.129547... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
-7.801127910614014,
-0.8108500242233276,
-0.30191200971603394,
-7.749638080596924,
-0.2950330078601837,
-1.2662739753723145,
-6.648837089538574,
-1.581171989440918,
-0.06551700085401535,
-5.442689895629883,
-0.9441720247268677,
-0.016990000382065773,
-4.329901218414307,
-1.757411003112793,... | [
-660657.8125
] | [
-3.7213685512542725,
2.5977652072906494,
-0.6573444604873657,
0.003636913141235709,
-0.07763925939798355,
0.9319841861724854,
6.791061878204346,
-3.0198676586151123,
1.0041674375534058,
3.808314085006714,
-1.1826311349868774,
0.3988947868347168,
-6.70853328704834,
1.233288288116455,
-0.5... |
[H+:27].[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C-:25]([H:26])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:3... | [
-6.277660846710205,
-3.2638540267944336,
-0.4098359942436218,
-5.143070220947266,
-3.4449710845947266,
-0.20113299787044525,
-6.5784711837768555,
-1.7191450595855713,
-0.31064701080322266,
-5.811849117279053,
-0.8428189754486084,
-1.0883409976959229,
-4.977272987365723,
-0.2143570035696029... | [
-660217.25
] | [
64.33966827392578,
-28.995285034179688,
-40.18201446533203,
-43.33463668823242,
1.4649585485458374,
3.1226439476013184,
-111.46990203857422,
-149.34361267089844,
38.40268325805664,
-94.2231216430664,
-7.559363842010498,
-45.35758590698242,
87.93696594238281,
176.40798950195312,
107.58710... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
-3.998641014099121,
-2.9562110900878906,
-0.2722490131855011,
-4.680915832519531,
-3.3559799194335938,
0.47312799096107483,
-4.0641679763793945,
-3.5773539543151855,
-1.1620149612426758,
-2.987952947616577,
-3.0216760635375977,
0.12132100015878677,
-4.365498065948486,
-1.5166929960250854,
... | [
-660620.25
] | [
-1.6945691108703613,
6.254641532897949,
-1.9964957237243652,
-1.1039377450942993,
-2.067080497741699,
1.6338597536087036,
-0.4129076302051544,
-2.9880805015563965,
-1.5215163230895996,
2.1701533794403076,
-0.39479777216911316,
0.8003770112991333,
2.981243133544922,
-6.840818881988525,
-2... |
[H+:13].[H:34][C:33]1=[C-:28][C:29](=[C:30]([C:31](=[C:32]1[H:35])[H:36])[H:37])[H:38].[H:8][C-:7]([H:9])[C@@:6]([H:20])([C:21](=[O:22])[N:23]([H:24])[C:25](=[C:27]([H:39])[H:40])[H:26])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H:48].[H:12][C:11](=[C:10]([H:19])[C:15]([H:16])([H:17])[H:18])[H:14].[H:44][N+:43](=[C... | [
2.677738904953003,
2.9921391010284424,
1.0358120203018188,
2.6004440784454346,
1.7303190231323242,
0.12094300240278244,
2.8724000453948975,
1.7547589540481567,
-1.0846920013427734,
2.059464931488037,
0.6451500058174133,
0.8139989972114563,
1.6448370218276978,
0.6590690016746521,
1.608796... | [
-660229
] | [
171.75433349609375,
-54.71275329589844,
-96.11551666259766,
-38.5235595703125,
2.269242763519287,
3.126871347427368,
-5.933377742767334,
-14.850899696350098,
42.11167907714844,
59.02350616455078,
-38.27445602416992,
-148.04307556152344,
-66.1100845336914,
45.11397171020508,
161.700378417... |
[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:45])[N:14]([H:44])[C:15](=[O:16])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:42])([H:43])[C:22]([H:40])([H:41])[C:23]([H:38])([H:39])[N:24]2[C:30]([C:29]([O:28][C:26]([C:25]2([H:36])[H:37])([H:27])[H:35])([H:33])[H:34])([H:31])[H:32])[C:10]([H:11])([H:1... | [
-6.183391094207764,
-2.9337480068206787,
0.1203640028834343,
-5.781266212463379,
-1.4944720268249512,
0.013340000063180923,
-4.4445271492004395,
-1.1295640468597412,
0.006634000223129988,
-4.068164825439453,
0.20475700497627258,
-0.10088399797677994,
-5.038174152374268,
1.210474967956543,
... | [
-660653.5625
] | [
-0.4412368834018707,
0.24974457919597626,
-0.7341299653053284,
-1.4780713319778442,
4.638528823852539,
-0.10743419826030731,
1.4028855562210083,
-1.7650827169418335,
0.18093256652355194,
-10.690587997436523,
-6.869173049926758,
0.35753926634788513,
2.1950507164001465,
-0.8982321619987488,
... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
7.532368183135986,
1.55525803565979,
0.3972940146923065,
7.495106220245361,
1.202625036239624,
1.433156967163086,
6.304681777954102,
2.1129279136657715,
-0.003421999979764223,
5.200858116149902,
1.3129700422286987,
-0.009697999805212021,
5.179511070251465,
-0.029007000848650932,
0.351460... | [
-660658.8125
] | [
3.987518787384033,
-1.9047131538391113,
1.3782395124435425,
0.013568163849413395,
-0.08529136329889297,
-0.9800645112991333,
-6.822943687438965,
1.9427472352981567,
-1.9904124736785889,
-4.160298824310303,
0.20846852660179138,
-1.1271940469741821,
5.642505168914795,
6.185832977294922,
-0... |
[H+:41].[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C@:19]2([C:20]([C-:21]([N:22]([C:34]([C:35]2([H:36])[H:37])([H:38])[H:39])[C:23](=[O:24])[N:25]([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])[H:40])([H:42])[H:... | [
1.6610629558563232,
2.989828109741211,
0.6740469932556152,
1.5433130264282227,
4.046140193939209,
0.5886719822883606,
1.0398540496826172,
2.566601037979126,
-0.07061800360679626,
1.5976940393447876,
2.57244610786438,
1.5845860242843628,
2.9437520503997803,
2.6951770782470703,
-0.07479500... | [
-660311
] | [
43.3897590637207,
17.8433895111084,
-123.50627136230469,
1.0470194816589355,
15.361618995666504,
11.566556930541992,
-41.69990921020508,
-12.443400382995605,
0.5270796418190002,
0.8229882717132568,
-31.563262939453125,
75.04878997802734,
-131.77099609375,
144.14364624023438,
55.790237426... |
[H+:42].[H:43][C-:41]1[C@:30]2([C:28](=[O:29])[N:27]([C:32](=[O:33])[N:31]2[H:34])[C:26]([H:47])([H:48])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:7])[C:8]([H:24])([H:25])[C:9]3=[C:10]([C:11]([C:12]([C:13]([C:14]3([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[H:23])[C:35]([C:36]([C:38]1([H:39])[H:40])([H:37... | [
-1.753572940826416,
-1.1872639656066895,
-1.3854800462722778,
-0.885794997215271,
-0.5670639872550964,
-0.7784079909324646,
-0.722258985042572,
0.8676869869232178,
-0.8507440090179443,
-0.24949699640274048,
1.193619966506958,
-0.14810800552368164,
-1.7598320245742798,
1.444735050201416,
... | [
-660270.6875
] | [
24.083919525146484,
19.481138229370117,
3.467325210571289,
-39.88615798950195,
40.83795166015625,
1.5794709920883179,
-114.1529312133789,
-176.29766845703125,
-146.59559631347656,
62.61514663696289,
76.48623657226562,
106.1419906616211,
98.72624206542969,
189.06663513183594,
199.40155029... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
5.042734146118164,
0.8628460168838501,
-0.6743919849395752,
3.8209590911865234,
0.05489800125360489,
-1.089709997177124,
3.770473003387451,
-0.8727819919586182,
-0.5121049880981445,
3.84148907661438,
-0.16938599944114685,
-2.1585330963134766,
2.6142289638519287,
0.7864320278167725,
-0.89... | [
-660661.1875
] | [
-9.789234161376953,
-1.9061931371688843,
-1.0036587715148926,
9.49332046508789,
-5.128455638885498,
2.6212527751922607,
-0.002468879334628582,
2.171254873275757,
-4.057999134063721,
-0.6065700054168701,
-0.4256291091442108,
2.729865550994873,
-5.2445068359375,
4.101912498474121,
1.220631... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[N:25]([H:37])[C:23](=[O:24])[N:22]2[C:38]([C:39]([C:42]([N:17]([C:18]([C:21]2([H:47])[H:48])([H:19])[H:20])[C:15](=[O:16])[O:14][C:5]([C:1]([H:2])([H:3])[H:4])([C:6]([H:7])([H:8])[H:9])[C:10]([H:11])([H:12])[H:13])([H:43])[H:44])([H:40])[H:41])([H:45])[H:46... | [
-1.719467043876648,
-2.815161943435669,
0.3150250017642975,
-1.2348999977111816,
-2.6239020824432373,
-0.638329029083252,
-1.808838963508606,
-3.8884520530700684,
0.45715001225471497,
-1.1029789447784424,
-2.4032669067382812,
1.1115219593048096,
-3.106950044631958,
-2.1747701168060303,
0... | [
-660673.0625
] | [
-3.124328851699829,
6.185595989227295,
-2.3659050464630127,
0.9896565675735474,
-1.1962918043136597,
-0.09706775099039078,
-0.6063470840454102,
-2.8440945148468018,
1.2994903326034546,
1.470747709274292,
0.06665974110364914,
2.4914822578430176,
-0.32529324293136597,
-16.37565040588379,
-... |
[H+:40].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:13])([H:14])[C:15]([H:43])([H:44])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[N+:20](\[C:21]([H:38])([H:39])[C-:22]([H:23])[H:24])/[C:32]([H:33])([H:34])[C:31]([H:35])([H:36])/[C:25](=[C:26](\[N:28]([H:29])[H:30])/[O-:27])/[H:37])/[H:41])[H:45])[H:46])[O:3][C:1]([H... | [
-6.425374984741211,
-2.3024110794067383,
0.5943809747695923,
-6.2378830909729,
-2.2577810287475586,
1.596366047859192,
-6.23317813873291,
-0.9371309876441956,
-0.10634300112724304,
-5.203104019165039,
-0.329941987991333,
0.07854899764060974,
-5.222105979919434,
0.7917969822883606,
-0.635... | [
-660271.5
] | [
47.0419921875,
-32.532371520996094,
-126.13131713867188,
1.9327139854431152,
12.202245712280273,
61.59587860107422,
-222.3096466064453,
-206.42991638183594,
14.46402645111084,
5.9527668952941895,
47.831153869628906,
-44.39124298095703,
179.26046752929688,
117.06702423095703,
59.136669158... |
[H+:5].[H:32][c:14]1[c:13]([c:12]([c:11]([c:10]([c:15]1[N:16]2[C:21]([C:20]([C:19]([C:18]([C:17]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])[C:8](=[O:9])[N:7]([H:38])[C:6]([C-:3]([H:4])[C:1]([H:2])([H:47])[H:48])([C:39]([H:40])([H:41])[H:42])[C:43]([H:44])([H:45])[H:46])[H:37])[N+:34](=[... | [
-0.04261599853634834,
-4.046403884887695,
-0.9920250177383423,
0.7433789968490601,
-3.2092230319976807,
-1.0852099657058716,
-1.0723580121994019,
-3.7303531169891357,
-0.1143530011177063,
-0.7615399956703186,
-3.7987749576568604,
0.8932470083236694,
-1.893597960472107,
-4.844771862030029,
... | [
-660093.5625
] | [
123.9251480102539,
-36.14637756347656,
-104.23777770996094,
-20.179174423217773,
-26.13751220703125,
1.29507315158844,
-170.48614501953125,
-119.43147277832031,
40.24687194824219,
4.220209121704102,
3.8218917846679688,
27.150299072265625,
48.76560974121094,
67.5947036743164,
21.169670104... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-5.9182257652282715,
-2.5348639488220215,
-0.4707930088043213,
-6.139942169189453,
-1.0433310270309448,
-0.261586993932724,
-6.849844932556152,
-0.6441739797592163,
-0.9893209934234619,
-6.50108003616333,
-0.8551980257034302,
0.7550920248031616,
-4.939702033996582,
-0.3016110062599182,
-... | [
-660662.25
] | [
2.929900646209717,
9.14418888092041,
1.0200492143630981,
-9.266020774841309,
-8.773347854614258,
5.3645830154418945,
2.0854406356811523,
-0.2992502450942993,
2.6922168731689453,
0.05152985453605652,
0.6389464735984802,
-4.904855728149414,
5.719412803649902,
3.840332508087158,
-4.11444330... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
0.5347009897232056,
2.9938299655914307,
-0.7272539734840393,
1.867812991142273,
3.2133309841156006,
-0.027129000052809715,
1.7540459632873535,
3.9007821083068848,
0.8144850134849548,
2.607990026473999,
3.606144905090332,
-0.7322480082511902,
2.374798059463501,
2.012993097305298,
0.551999... | [
-660656.25
] | [
7.887563228607178,
-2.353522777557373,
5.648344039916992,
-4.278087615966797,
9.714428901672363,
-9.464234352111816,
1.1741442680358887,
-1.7407888174057007,
-2.32826828956604,
-2.28891921043396,
-0.2288539707660675,
4.431870937347412,
1.3909538984298706,
-8.453560829162598,
2.5918610095... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-5.332530975341797,
-2.9752449989318848,
-0.2313220053911209,
-5.368105888366699,
-1.6615190505981445,
-1.0591800212860107,
-5.5040059089660645,
-1.7211530208587646,
-2.153846025466919,
-6.306404113769531,
-1.111935019493103,
-0.6755239963531494,
-4.309432029724121,
-1.0448269844055176,
... | [
-660220.5
] | [
63.215641021728516,
-39.44151306152344,
-90.05784606933594,
-229.9243621826172,
-125.13951873779297,
-18.89194107055664,
-31.868114471435547,
-38.547149658203125,
2.761417865753174,
29.22496795654297,
-5.197383880615234,
-10.379084587097168,
186.00856018066406,
184.78147888183594,
135.31... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-5.4300971031188965,
-2.4809939861297607,
-0.604138970375061,
-5.0054030418396,
-1.1893869638442993,
-1.2885819673538208,
-5.684453010559082,
-0.3768010139465332,
-1.0099860429763794,
-4.989130973815918,
-1.3057119846343994,
-2.374648094177246,
-3.673593044281006,
-0.820950984954834,
-0.... | [
-660660.5
] | [
5.999475479125977,
7.659821510314941,
-1.721470594406128,
-12.166858673095703,
-2.0620739459991455,
0.8992258906364441,
2.5577447414398193,
-2.64312744140625,
-3.1847429275512695,
-0.19963416457176208,
1.1976591348648071,
2.8837127685546875,
6.997425556182861,
1.9930698871612549,
2.25735... |
[H+:27].[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C-:25]([H:26])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:3... | [
-5.26151704788208,
-3.628101110458374,
0.07614000141620636,
-4.799376010894775,
-4.152010917663574,
0.8762710094451904,
-5.655694007873535,
-2.1450819969177246,
0.32038599252700806,
-4.631609916687012,
-1.3921509981155396,
0.8735349774360657,
-3.603024959564209,
-1.3783520460128784,
-0.2... | [
-660195.3125
] | [
26.51376724243164,
-20.085073471069336,
-78.40987396240234,
-2.831226110458374,
-5.253294944763184,
32.77645492553711,
-146.90576171875,
-144.86453247070312,
46.18379592895508,
10.624700546264648,
33.3707389831543,
56.001155853271484,
-18.873703002929688,
43.107479095458984,
90.216400146... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
-5.276244163513184,
-3.426218032836914,
0.21317799389362335,
-6.098830223083496,
-3.28507399559021,
0.9101859927177429,
-5.465209007263184,
-2.548491954803467,
-1.0168739557266235,
-5.4626078605651855,
-1.06460702419281,
-0.647346019744873,
-4.232226848602295,
-0.6705390214920044,
0.0185... | [
-660657.25
] | [
0.6207073330879211,
0.12734176218509674,
-5.979225158691406,
-2.0259764194488525,
-0.2924056947231293,
3.2556467056274414,
-0.43494847416877747,
3.3145430088043213,
5.302653789520264,
0.16082341969013214,
-4.278648853302002,
-4.355833530426025,
-1.374454379081726,
2.7581627368927,
0.2175... |
[H:47][C:43]1=[C:44]([O:45][C:41](=[C:42]1[H:48])[C:2](=[O:1])[N:3]([H:4])[C:5]2([C:33]([C:31]([N:9]([C:8]([C:6]2([H:7])[H:39])([H:37])[H:38])[C:10](=[O:11])[N:12]([H:13])[C:14]3([C:19]([C:18]([C:17]([C:16]([C:15]3([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])[H:30])([H:32])[H:36])([H:34])[... | [
-3.626554012298584,
-1.0114500522613525,
0.7264209985733032,
-2.5885860919952393,
-0.9660040140151978,
0.09416799992322922,
-2.1371350288391113,
0.16058099269866943,
-0.5051479935646057,
-1.228147029876709,
0.1766889989376068,
-0.938086986541748,
-2.86918306350708,
1.4114439487457275,
-0... | [
-660658.875
] | [
-3.2871646881103516,
-1.6831104755401611,
3.0713155269622803,
2.263295888900757,
-0.42305469512939453,
-0.5498284697532654,
2.9720659255981445,
1.583062767982483,
-2.192514419555664,
0.9390481114387512,
-2.6310784816741943,
-0.7946044206619263,
-9.855101585388184,
2.035224676132202,
3.23... |
[H:44][c:4]1[c:5]([c:6]([c:7]([c:2]([c:3]1[H:45])[C:1]([H:46])([H:47])[H:48])[N:8]([H:38])[C:9](=[O:10])[C:11](=[O:12])[N:13]([H:14])[C:15]([H:36])([H:37])[C:16]([H:34])([H:35])[C:17]([H:32])([H:33])[N:18]2[C:24]([C:23]([O:22][C:20]([C:19]2([H:30])[H:31])([H:21])[H:29])([H:27])[H:28])([H:25])[H:26])[C:39]([H:40])([H:41... | [
4.639800071716309,
1.8143399953842163,
-0.23445799946784973,
4.408246994018555,
0.33934301137924194,
-0.0977339968085289,
5.46670389175415,
-0.5365930199623108,
0.08082100003957748,
5.241803169250488,
-1.8951950073242188,
0.2173130065202713,
3.9540679454803467,
-2.3912088871002197,
0.156... | [
-660651.0625
] | [
-0.15286418795585632,
-1.302025556564331,
0.6708284616470337,
-2.4623396396636963,
-0.13549666106700897,
0.9839184284210205,
-0.9795569777488708,
-0.540794849395752,
-0.6684093475341797,
0.6765879988670349,
-0.6930993795394897,
0.14845411479473114,
0.9330988526344299,
1.098231554031372,
... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-4.487436771392822,
-2.1000890731811523,
0.962086021900177,
-4.480332851409912,
-0.7087649703025818,
0.3561129868030548,
-5.087928771972656,
-0.014573000371456146,
0.9483550190925598,
-4.87406587600708,
-0.7149590253829956,
-0.6662279963493347,
-3.132658004760742,
-0.244610995054245,
0.3... | [
-660664.5625
] | [
4.476667881011963,
9.693843841552734,
-3.025357961654663,
-10.803180694580078,
-1.863823652267456,
-1.8244307041168213,
1.5640695095062256,
-1.9154057502746582,
-2.989741802215576,
0.7661898136138916,
0.6463317275047302,
4.274952411651611,
5.276150703430176,
0.2515873610973358,
0.9951837... |
[H+:40].[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])/[N:25]=[C:26](\[H:39])/[C:27]([H:37])([H:38])[C-:28]([H:35])[H:36])[H:15].[H:31][C:30](=[C:29]([H:3... | [
-7.395713806152344,
0.955830991268158,
-0.705847978591919,
-6.114873886108398,
1.8793699741363525,
-0.5532659888267517,
-6.026524066925049,
2.7238569259643555,
-1.3718479871749878,
-6.319215774536133,
2.3549959659576416,
0.39290300011634827,
-5.003303050994873,
1.006261944770813,
-0.7255... | [
-660254.875
] | [
112.85444641113281,
-55.098899841308594,
-83.12185668945312,
-69.4825668334961,
12.727034568786621,
-71.38086700439453,
-7.233024597167969,
-41.94603729248047,
34.492156982421875,
29.223745346069336,
2.9898059368133545,
14.717007637023926,
-31.514419555664062,
19.31476593017578,
115.4833... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
-7.413739204406738,
-1.5773780345916748,
0.43474099040031433,
-7.359487056732178,
-1.2459750175476074,
1.4768420457839966,
-6.187802791595459,
-2.110548973083496,
-0.0027290000580251217,
-5.092933177947998,
-1.2984319925308228,
-0.008066000416874886,
-5.079637050628662,
0.03450800105929375... | [
-660658.6875
] | [
-4.068457126617432,
1.8384732007980347,
1.5020782947540283,
-0.0364687405526638,
0.08503641188144684,
-0.9769090414047241,
6.831633567810059,
-1.818577527999878,
-2.183227062225342,
4.138676643371582,
-0.12172334641218185,
-1.2055211067199707,
-5.623667240142822,
-6.21010684967041,
-0.22... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
-7.560089111328125,
0.21999700367450714,
1.892477035522461,
-6.6768388748168945,
-0.04914399981498718,
2.464776039123535,
-7.145234107971191,
0.9744369983673096,
0.6367890238761902,
-6.1617631912231445,
0.15608499944210052,
-0.20500999689102173,
-4.949436187744141,
-0.12196899950504303,
... | [
-660654.0625
] | [
0.7242923974990845,
4.927952289581299,
-2.6637725830078125,
0.5550733208656311,
-1.2498767375946045,
2.4317026138305664,
1.1864993572235107,
-6.690495014190674,
-0.6123852729797363,
-3.2865705490112305,
7.465219020843506,
2.1673903465270996,
-0.5232945084571838,
-2.562260389328003,
1.553... |
[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:45])[N:14]([H:44])[C:15](=[O:16])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:42])([H:43])[C:22]([H:40])([H:41])[C:23]([H:38])([H:39])[N:24]2[C:30]([C:29]([O:28][C:26]([C:25]2([H:36])[H:37])([H:27])[H:35])([H:33])[H:34])([H:31])[H:32])[C:10]([H:11])([H:1... | [
-4.742081165313721,
-0.9329760074615479,
2.5986781120300293,
-4.147456169128418,
-0.6041489839553833,
1.136633038520813,
-2.9066920280456543,
0.09641700237989426,
0.929053008556366,
-2.547974109649658,
0.2794179916381836,
-0.3455609977245331,
-3.354840040206909,
-0.15843099355697632,
-1.... | [
-660198.4375
] | [
183.61949157714844,
-107.38792419433594,
-65.35468292236328,
-115.22953033447266,
-39.44488525390625,
29.776412963867188,
-199.21669006347656,
-121.64291381835938,
-175.0755157470703,
-16.200345993041992,
-2.0584607124328613,
-36.54286193847656,
-28.77142906188965,
16.452423095703125,
20... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N+:6](=[C:5]([H:47])[H:48])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:25])[H:26])[H:27].[H:2][C... | [
-1.4134019613265991,
-1.7285230159759521,
2.4606339931488037,
-1.2883780002593994,
-2.2139689922332764,
3.3496530055999756,
-0.9994339942932129,
-0.6014159917831421,
2.4599080085754395,
-2.4345641136169434,
-1.7737449407577515,
1.9895670413970947,
-0.5181220173835754,
-2.6616129875183105,
... | [
-660159.375
] | [
19.759553909301758,
28.791671752929688,
-122.12150573730469,
-4.382937908172607,
-23.60772132873535,
58.374935150146484,
-23.95701789855957,
-65.00267791748047,
-0.07265525311231613,
15.865854263305664,
7.944092750549316,
28.10857582092285,
41.165283203125,
56.710609436035156,
244.578613... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
-5.764689922332764,
-1.7106579542160034,
1.5653860569000244,
-6.791659832000732,
-1.9494539499282837,
1.8293160200119019,
-5.181302070617676,
-2.6283090114593506,
1.5553359985351562,
-5.356388092041016,
-1.045928955078125,
2.321826934814453,
-5.722590923309326,
-1.0221630334854126,
0.204... | [
-660625.1875
] | [
-1.8836696147918701,
2.248460054397583,
-5.824254989624023,
-2.6754422187805176,
-1.2363488674163818,
2.501102924346924,
1.1171311140060425,
-2.3175270557403564,
0.42382311820983887,
0.6277392506599426,
1.1489194631576538,
2.4197781085968018,
-3.0897421836853027,
1.2884562015533447,
8.38... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-8.205290794372559,
-0.17689600586891174,
1.0584059953689575,
-7.1729559898376465,
-1.0439629554748535,
0.362978994846344,
-7.037960052490234,
-1.9993770122528076,
0.8832089900970459,
-7.4633941650390625,
-1.261335015296936,
-0.6712620258331299,
-5.929140090942383,
-0.34490400552749634,
... | [
-660658.5
] | [
10.049589157104492,
-2.2211270332336426,
-3.597553253173828,
-10.313736915588379,
-7.930089473724365,
-1.5516765117645264,
-0.35059985518455505,
2.8551688194274902,
-2.931213140487671,
1.3861346244812012,
-0.1846572309732437,
4.1474175453186035,
2.6896471977233887,
7.007503986358643,
2.7... |
[H+:30].[H+:38].[H:42][C-:37]1[C@:13]([C:11]([C:9]([N:8]([C:39]1([H:40])[H:41])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:10])[H:45])([H:12])[H:44])([H:43])[N:14]([H:15])[C:16]([H:17])([H:36])[C:18]([H:34])([H:35])[N:19]([H:33])[C:20](=[O:21])[C:22]2=[C:23]([C:24](=[C-:25][C:26](=[C:27]2[H:28]... | [
-5.7379841804504395,
-2.8609180450439453,
0.9454129934310913,
-5.654713153839111,
-2.1561191082000732,
-0.48724499344825745,
-6.518068790435791,
-1.3923089504241943,
-0.5696280002593994,
-5.773100852966309,
-2.8938450813293457,
-1.336210012435913,
-4.59960412979126,
-1.5588630437850952,
... | [
-660287.3125
] | [
48.928382873535156,
-136.02674865722656,
-154.7296142578125,
-195.97584533691406,
-97.64525604248047,
12.756711959838867,
12.397668838500977,
-37.525081634521484,
4.446070194244385,
-14.414097785949707,
0.4755260944366455,
28.845354080200195,
129.478759765625,
168.68601989746094,
49.6567... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
-4.877024173736572,
-4.5004401206970215,
0.31633299589157104,
-4.9754228591918945,
-5.196409225463867,
1.145704984664917,
-4.228335857391357,
-3.203217029571533,
0.7833790183067322,
-4.062168121337891,
-2.2216238975524902,
-0.37612199783325195,
-3.702155113220215,
-0.8890079855918884,
0.... | [
-660657.0625
] | [
3.514505624771118,
3.328645944595337,
3.0023365020751953,
-0.9546262621879578,
-2.8365800380706787,
0.24264150857925415,
-0.9483461380004883,
-0.7577752470970154,
-6.649535179138184,
-1.018738865852356,
-1.5361326932907104,
7.362707138061523,
-0.3098739981651306,
0.7932384014129639,
-3.1... |
[H:28][c:17]1[c:16]([c:15]([c:14]([c:19]([c:18]1[H:27])[C:20](=[O:21])[O:22][C:23]([H:24])([H:25])[H:26])[N:13]([H:31])[C:11](=[O:12])[N:10]([H:32])[C:9]2([C:33]([C:34]([N:6]([C:7]([C:8]2([H:40])[H:41])([H:42])[H:43])[C:5]([H:44])([H:45])[C:3]([H:4])([H:46])[C:1]([H:2])([H:47])[H:48])([H:35])[H:36])([H:37])[H:38])[H:39... | [
-6.128767967224121,
-1.9693609476089478,
0.5587900280952454,
-7.053391933441162,
-2.437917947769165,
0.22720399498939514,
-5.0444560050964355,
-2.1494460105895996,
-0.4975549876689911,
-5.3308539390563965,
-1.6257950067520142,
-1.4112470149993896,
-3.6428771018981934,
-1.6866170167922974,
... | [
-660660.0625
] | [
1.5767589807510376,
-0.25752002000808716,
-4.886936664581299,
-2.5671069622039795,
-0.16278357803821564,
1.2325661182403564,
3.9286701679229736,
3.247433662414551,
4.88214635848999,
0.21853969991207123,
-1.7418098449707031,
-2.215883255004883,
-3.6006600856781006,
-6.205906867980957,
-4.... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
-7.351081848144531,
-1.9863649606704712,
1.0428129434585571,
-7.180576801300049,
-2.4484241008758545,
1.9418259859085083,
-6.994551181793213,
-0.39364200830459595,
1.018955945968628,
-5.699530124664307,
-0.159170001745224,
1.5448440313339233,
-4.877176761627197,
0.2452239990234375,
0.375... | [
-660049.3125
] | [
48.987022399902344,
5.8996100425720215,
-110.05345153808594,
0.12185259908437729,
-15.642159461975098,
59.98134994506836,
-172.10379028320312,
-104.55337524414062,
61.82056427001953,
14.027962684631348,
-16.579334259033203,
39.100276947021484,
-15.666033744812012,
219.52597045898438,
284... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O+:23]=[C:24]([H:29])[H:30])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38])[H:39])[H:19].[H:26][C-:25... | [
-6.325884819030762,
-3.2466530799865723,
1.0895910263061523,
-5.6973772048950195,
-4.026436805725098,
0.44159701466560364,
-5.413046836853027,
-1.8625500202178955,
1.000825047492981,
-5.287107944488525,
-1.4528310298919678,
-0.4123629927635193,
-4.3856611251831055,
-0.4854309856891632,
-... | [
-660192.625
] | [
114.39542388916016,
-20.264060974121094,
-31.755796432495117,
-26.90565299987793,
29.487165451049805,
32.963623046875,
-349.76055908203125,
-33.93971252441406,
-177.76280212402344,
-96.35472869873047,
-31.69761085510254,
22.096792221069336,
-68.46401977539062,
136.72731018066406,
294.546... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N:15]([H:16])[N:17]([H:39])[C:18](=[O:19])[N:20]([H:21])[C:22]2([C:27]([C:26]([C:25]([C:24]([C:23]2([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])[H:38])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47... | [
-0.6945940256118774,
-5.022572040557861,
0.5055360198020935,
0.448417991399765,
-3.9804470539093018,
0.7695379853248596,
0.7924169898033142,
-3.197577953338623,
-0.4455670118331909,
1.4972800016403198,
-2.230849027633667,
-0.36793801188468933,
1.6343189477920532,
-1.6571979522705078,
-1.... | [
-660149.5
] | [
106.92632293701172,
-75.367919921875,
-49.30046844482422,
-142.84532165527344,
62.16658401489258,
-3.9111413955688477,
-152.35511779785156,
-255.350341796875,
35.80448913574219,
80.9355697631836,
113.47310638427734,
-66.55683898925781,
126.76343536376953,
150.3215789794922,
157.886398315... |
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H... | [
-1.5471240282058716,
-3.374511957168579,
0.9875479936599731,
-0.5825570225715637,
-2.229551076889038,
1.1658170223236084,
-0.603426992893219,
-1.4775869846343994,
2.125264883041382,
0.35072100162506104,
-2.1215689182281494,
0.19759400188922882,
0.285645991563797,
-2.6814119815826416,
-0.... | [
-660689.3125
] | [
-0.7471004724502563,
1.6346460580825806,
4.758749485015869,
-5.00729513168335,
-8.206785202026367,
-6.371719837188721,
-1.1082909107208252,
2.797630548477173,
10.049920082092285,
6.905878067016602,
1.1097636222839355,
-6.338200569152832,
-1.7484705448150635,
-0.9284646511077881,
2.104156... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C:11](=[O:12])[C:13](=[O:14])[N:15]([H:38])[C:16]([H:17])([H:18])[C@:19]2([C:32]([C:29]([C:28]([N:20]2[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])([H:35])[H:36])([H:30])[H:31])([H:33])[H:34])[H:37])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:4... | [
-5.134198188781738,
-2.5324010848999023,
-0.9674000144004822,
-4.776778221130371,
-2.1090009212493896,
0.4538489878177643,
-3.6485259532928467,
-1.2594679594039917,
0.500639021396637,
-3.7619969844818115,
0.04992299899458885,
0.12561200559139252,
-4.941740989685059,
0.7101719975471497,
-... | [
-660649.6875
] | [
4.530173301696777,
5.248576641082764,
6.844975471496582,
-8.316004753112793,
-8.564041137695312,
-3.2100815773010254,
7.587314605712891,
9.27302074432373,
-1.0951554775238037,
3.633222818374634,
3.8243048191070557,
-0.3728114664554596,
0.15116965770721436,
-5.955941677093506,
2.032675027... |
[H+:38].[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:26]([C-:27]([C:28]([C:29]([C:30]2([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:37])([H:3... | [
-6.9560160636901855,
-2.6139910221099854,
-0.7501649856567383,
-6.556570053100586,
-1.9096839427947998,
0.4732300043106079,
-7.283786773681641,
-1.0133179426193237,
0.6192229986190796,
-6.662621021270752,
-2.6314830780029297,
1.2894630432128906,
-5.3768391609191895,
-1.5108740329742432,
... | [
-660288.5
] | [
24.016767501831055,
-110.67752838134766,
-32.469444274902344,
-209.02207946777344,
-48.33101272583008,
37.63919448852539,
20.872251510620117,
-39.92643737792969,
4.861908912658691,
4.353804588317871,
7.584595680236816,
8.248937606811523,
189.7858428955078,
80.61714935302734,
9.6476688385... |
[H:35][C:31]1=[C:32]([O:33][C:29](=[C:30]1[H:36])[C:28]([H:37])([H:38])[N:26]([H:27])[C:24](=[O:25])[C:22](=[O:23])[N:21]([H:39])[N:20]=[C:19]2[C:40]([C:42]([C:14]([C:15]([C:18]2([H:46])[H:47])([H:16])[H:17])([H:48])[C:5]([C:1]([H:2])([H:3])[H:4])([C:6]([H:7])([H:8])[H:9])[C:10]([H:11])([H:12])[H:13])([H:43])[H:44])([H... | [
5.505197048187256,
2.0143189430236816,
0.9135640263557434,
4.7928547859191895,
2.286998987197876,
1.6880379915237427,
6.16683292388916,
1.2469840049743652,
1.3068519830703735,
6.10545015335083,
2.892883062362671,
0.6870120167732239,
4.794287204742432,
1.5320889949798584,
-0.3534590005874... | [
-660624.625
] | [
-3.505323648452759,
-2.806131601333618,
-4.28379487991333,
-1.401664137840271,
1.3505102396011353,
3.3915276527404785,
2.298743724822998,
-1.8258419036865234,
2.22886323928833,
1.9366259574890137,
2.3642165660858154,
-0.12883353233337402,
0.03951748460531235,
0.5285026431083679,
-4.18322... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O+:23]=[C:24]([H:29])[H:30])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38])[H:39])[H:19].[H:26][C-:25... | [
7.897317886352539,
-0.9893310070037842,
0.42314401268959045,
8.839790344238281,
-1.6239169836044312,
0.04016299918293953,
7.436863899230957,
-0.1720450073480606,
-0.9028930068016052,
6.124756813049316,
0.5960059762001038,
-0.5674120187759399,
4.868013858795166,
-0.0893239974975586,
-1.25... | [
-660245.625
] | [
26.849523544311523,
-84.57283020019531,
-125.49397277832031,
-42.9276008605957,
26.96706771850586,
22.277706146240234,
-144.32125854492188,
-125.24579620361328,
53.87661361694336,
-31.090208053588867,
-118.11612701416016,
68.21483612060547,
-28.284456253051758,
101.1661376953125,
67.1450... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-6.5140790939331055,
-3.280550003051758,
0.6563990116119385,
-6.548529148101807,
-1.9170030355453491,
-0.007437999825924635,
-6.764531135559082,
-1.9991600513458252,
-1.078950047492981,
-7.3126420974731445,
-1.272341012954712,
0.44184398651123047,
-5.27159309387207,
-1.3022500276565552,
... | [
-660658.4375
] | [
4.421114444732666,
9.546432495117188,
-2.993894577026367,
-12.24008846282959,
-3.5225417613983154,
-2.604552745819092,
0.12108892947435379,
1.2309319972991943,
4.024337291717529,
2.527935743331909,
-2.0523526668548584,
-2.694988250732422,
6.869149208068848,
-1.7640831470489502,
3.4042029... |
[H+:28].[H+:36].[H:29][C:26]1=[C-:27][C:22](=[C:23]([C:24](=[C:25]1[H:30])[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C-:16]([H:17])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])(... | [
-6.246706008911133,
-1.4301979541778564,
-0.5028600096702576,
-5.281550884246826,
-1.7841490507125854,
0.615667998790741,
-4.874292850494385,
-2.6972930431365967,
0.48789599537849426,
-5.950860977172852,
-1.7268379926681519,
1.5203289985656738,
-4.330042839050293,
-1.0375909805297852,
0.... | [
-660164.75
] | [
117.90968322753906,
-218.5967559814453,
-67.74516296386719,
-262.10150146484375,
-108.63224029541016,
18.41568374633789,
0.9974450469017029,
-92.78517150878906,
-5.61814022064209,
28.70696258544922,
-0.6516323685646057,
-2.0760204792022705,
-3.1444830894470215,
308.9059753417969,
196.088... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C:27]([H:28])([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:3... | [
-5.831643104553223,
-3.036663055419922,
0.1650719940662384,
-4.853453159332275,
-1.9051309823989868,
0.07794699817895889,
-3.608081102371216,
-1.9784330129623413,
0.6833570003509521,
-2.720607042312622,
-0.9210159778594971,
0.6141819953918457,
-3.0663340091705322,
0.24052700400352478,
-0... | [
-660662.375
] | [
-0.873429536819458,
1.1739307641983032,
1.1817963123321533,
1.4217627048492432,
-0.8963419795036316,
0.16725650429725647,
-4.790725231170654,
1.8867491483688354,
-3.237515449523926,
4.418970584869385,
1.18309485912323,
1.591381311416626,
-4.245611667633057,
-9.0922269821167,
2.9282889366... |
[H:23][C:10]1=[C:9]([C:14]([C:13]([C:12]([C:11]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[C:8]([H:24])([H:25])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:26]([H:47])([H:48])[N:27]2[C:28](=[O:29])[C:30]3([C:41]([C:38]([C:36]([C:35]3([H:45])[H:46])([H:37])[H:44])([H:39])[H:40])([H:42])[H:43])[N:31](... | [
-0.652662992477417,
-0.8475340008735657,
-0.9611819982528687,
-1.0008260011672974,
-1.511965036392212,
-0.011864000000059605,
-2.1334450244903564,
-2.2409780025482178,
0.0411669984459877,
-2.3926639556884766,
-2.66424298286438,
0.9184989929199219,
-3.1781680583953857,
-2.1052730083465576,
... | [
-660684.875
] | [
1.642576813697815,
5.991067886352539,
-5.832006454467773,
2.8042497634887695,
-8.253912925720215,
11.686746597290039,
-4.784989356994629,
-6.368391513824463,
0.4515950381755829,
3.0925371646881104,
1.124489188194275,
0.13392426073551178,
-4.395434379577637,
1.4910953044891357,
-2.8416883... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
-5.495481967926025,
-4.006440162658691,
-0.1481339931488037,
-6.217822074890137,
-3.8758819103240967,
0.6545630097389221,
-5.1533942222595215,
-2.665863037109375,
-0.7854369878768921,
-4.540366172790527,
-1.7038569450378418,
0.2348109930753708,
-4.359202861785889,
-0.38321301341056824,
-... | [
-660653.625
] | [
1.9449315071105957,
3.4638993740081787,
-4.2054619789123535,
-1.9013419151306152,
-0.8980696797370911,
2.437958002090454,
1.2844303846359253,
-1.6374919414520264,
7.763484001159668,
-3.3741908073425293,
-2.396148204803467,
-8.772289276123047,
-3.8719937801361084,
1.7870583534240723,
0.27... |
[H:11][c:8]1[c:7]([c:6]([c:5]([c:4]([c:9]1[H:10])[O:3][C:1]([H:2])([H:47])[H:48])[H:46])[N:13]([H:45])[C:14](=[O:15])[N:16]2[C@@:22]([C:20]([C:18]([C:17]2([H:43])[H:44])([H:19])[H:42])([H:21])[H:41])([H:23])[C:24](=[O:25])[N:26]([H:27])[C:28]([H:29])([H:30])[C:31]([H:40])([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:... | [
-6.463180065155029,
-0.2274399995803833,
1.122014045715332,
-6.798365116119385,
-0.5605030059814453,
0.08387500047683716,
-5.038328170776367,
-0.6083549857139587,
1.1600430011749268,
-4.204336166381836,
-0.3358519971370697,
0.2520810067653656,
-2.952989101409912,
-0.9818999767303467,
0.3... | [
-660302.25
] | [
45.69126510620117,
-125.5113754272461,
-66.14948272705078,
-2.4395291805267334,
7.7890119552612305,
31.489486694335938,
-84.86944580078125,
-30.469356536865234,
93.99532318115234,
19.571311950683594,
41.9888916015625,
-118.85697937011719,
-160.28073120117188,
-66.56356811523438,
205.7146... |
[H:44][c:4]1[c:5]([c:6]([c:7]([c:2]([c:3]1[H:45])[C:1]([H:46])([H:47])[H:48])[N:8]([H:38])[C:9](=[O:10])[C:11](=[O:12])[N:13]([H:14])[C:15]([H:36])([H:37])[C:16]([H:34])([H:35])[C:17]([H:32])([H:33])[N:18]2[C:24]([C:23]([O:22][C:20]([C:19]2([H:30])[H:31])([H:21])[H:29])([H:27])[H:28])([H:25])[H:26])[C:39]([H:40])([H:41... | [
4.553688049316406,
2.4299581050872803,
-0.26793399453163147,
5.063496112823486,
1.0222710371017456,
-0.18386900424957275,
6.387783050537109,
0.7261999845504761,
-0.4631190001964569,
6.848390102386475,
-0.5768430233001709,
-0.394351989030838,
5.988815784454346,
-1.5932739973068237,
-0.025... | [
-660652.125
] | [
0.45046377182006836,
-1.3691964149475098,
-0.44608333706855774,
-2.1132256984710693,
-1.3771165609359741,
-0.5164808034896851,
-0.43771618604660034,
-0.8071789145469666,
0.8982605934143066,
0.9630906581878662,
-0.32852935791015625,
-0.21052592992782593,
0.39824020862579346,
1.4517639875411... |
[H:25][c:22]1[c:23]([c:18]([c:19]([c:20]([c:21]1[C:26]([H:27])([H:28])[H:29])[H:30])[H:31])[N:17]([H:32])[C:15](=[O:16])[C:14]([H:33])([H:34])[C:13]([H:35])([H:36])[N:12]2[C:37]([C:38]([N:8]([C:9]([C:11]2([H:43])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:39])[H:40])([H:41... | [
-7.678933143615723,
-1.5800440311431885,
0.4538869857788086,
-6.341218948364258,
-1.6553360223770142,
1.1756099462509155,
-6.12242317199707,
-2.676551103591919,
1.4960390329360962,
-6.343443870544434,
-0.9846569895744324,
2.041055917739868,
-5.258144855499268,
-1.3025269508361816,
0.3180... | [
-660657.5625
] | [
9.758366584777832,
1.2545571327209473,
0.8906583189964294,
-10.146770477294922,
0.8442808389663696,
7.3065619468688965,
-0.08819544315338135,
3.210698127746582,
-0.22689974308013916,
0.9173369407653809,
-4.2511091232299805,
-2.225801467895508,
5.729526996612549,
3.2848880290985107,
-5.09... |
[H:35][C:26]1=[C-:25][C:30](=[C:29]([C:28](=[C:27]1[H:34])[H:33])[H:32])[H:31].[H:36][C:24](=[N+:17]1[C:18]([C:19]([C:14]([C:15]([C:16]1([H:38])[H:39])([H:40])[H:41])([H:42])[N:12]([H:13])[C:10](=[O:11])[N:9]([H:43])[C@:8]([H:48])([C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[C:44]([H:45])([H:46])[H:47])([H:20])[H:21])([... | [
-7.006723880767822,
-1.8004779815673828,
0.5457620024681091,
-7.8996357917785645,
-1.5459699630737305,
0.8036940097808838,
-6.349212169647217,
-2.241888999938965,
1.2130470275878906,
-7.058271884918213,
-2.467298984527588,
-0.45246100425720215,
-6.3811140060424805,
-0.7516520023345947,
-... | [
-660266.25
] | [
74.69808959960938,
-112.63887786865234,
-130.49978637695312,
-122.96890258789062,
34.80057907104492,
47.11321258544922,
14.951788902282715,
-28.691072463989258,
38.22992706298828,
-10.384714126586914,
4.0521626472473145,
61.224361419677734,
-165.77134704589844,
143.9211883544922,
36.0664... |
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C-:27]([H:39])[H:40])[H:34])[H:35].[H:26]/[C:25](=[N+:23](/[H:24])\[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H:48])/[C:41](=[O:42]... | [
-1.6043380498886108,
0.9042050242424011,
3.2702109813690186,
-1.198693037033081,
-0.004898000042885542,
2.013279914855957,
-0.29046401381492615,
-0.7265440225601196,
1.9900150299072266,
-2.107943058013916,
0.15189899504184723,
0.9246540069580078,
-2.7360570430755615,
0.8191699981689453,
... | [
-660252.5
] | [
146.3461456298828,
-119.90200805664062,
-19.330333709716797,
-155.17373657226562,
110.7522201538086,
11.282029151916504,
87.54856872558594,
-74.05912780761719,
-4.402072429656982,
80.02334594726562,
-70.61708068847656,
64.88433837890625,
-67.37555694580078,
95.15791320800781,
17.63711738... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.