smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H+:41].[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:43])([H:44])[H:45])[H:42])[O:14]/[C:15](=[C:16](\[N:18]([H:39])[C:19]2=[C:20]([N:21]([N:22]=[C:23]2[H:24])[C:25]([H:26])([H:27])[C:28]([H:29])([H:30])[C:31]([H:36])([H:37])[C:32](=[O:33])[O:34][H:35])[H:38])/[O-:17])/[H:40])[H:13])[C:9]([H:10])([H:11])[H:12] | [
-4.619797229766846,
-2.471250057220459,
-1.5949790477752686,
-3.6592330932617188,
-1.6121000051498413,
-0.813031017780304,
-3.551422119140625,
-0.15269799530506134,
-1.0712250471115112,
-2.865968942642212,
0.5238289833068848,
-0.24786800146102905,
-2.209188938140869,
-0.1839199960231781,
... | [
-706065.875
] | [
-95.95343780517578,
26.659976959228516,
-31.070560455322266,
-39.38154983520508,
4.771307468414307,
42.204654693603516,
-127.64825439453125,
-151.85171508789062,
-78.1783447265625,
60.504634857177734,
100.0366439819336,
35.917728424072266,
50.040653228759766,
76.33478546142578,
88.499916... |
[H:41][c:38]1[c:39]([c:34]([c:35]([c:36]([c:37]1[H:42])[O:43][H:44])[H:45])[C:31]2=[C:32]([C:28](=[N:29][O:30]2)[C:2](=[O:1])[N:3]([H:4])[C:5]([H:26])([H:27])[C:6]([H:24])([H:25])[C:7]([H:22])([H:23])[N:8]3[C:14]([C:13]([O:12][C:10]([C:9]3([H:20])[H:21])([H:11])[H:19])([H:17])[H:18])([H:15])[H:16])[H:33])[H:40] | [
-0.7752199769020081,
-1.0127999782562256,
0.5671319961547852,
-0.3879939913749695,
0.13534100353717804,
0.475600004196167,
-1.1875829696655273,
1.218973994255066,
0.5412729978561401,
-0.7621179819107056,
2.1219890117645264,
0.393453985452652,
-2.62506103515625,
1.1209700107574463,
0.6279... | [
-706318.9375
] | [
4.4158172607421875,
-5.195410251617432,
-1.0984580516815186,
-8.758720397949219,
9.73503303527832,
2.156987190246582,
0.0947328731417656,
4.1359028816223145,
0.3415508568286896,
0.9598462581634521,
-1.2039759159088135,
0.49206236004829407,
-3.613203763961792,
-2.9042489528656006,
-4.1936... |
[H+:34].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[H:29])[O:30][C-:31]([H:32])[H:33])[H:35])[C:14]2=[N:13][N:12]([C:17](=[O:18])[C:16](=[C:15]2[H:20])[H:19])[C:11]([H:36])([H:37])[C:9](=[O:10])[N:8]([H:38])[C:7]([H:39])([H:40])[C:4]([H:5])([H:6])[C:3]([H:41])([H:42])[O:2][C:1]([H:43])([H:44])[H:45])[H:27] | [
-7.412350177764893,
-2.465224027633667,
-1.0566149950027466,
-6.3027801513671875,
-1.7949589490890503,
-0.446137011051178,
-6.268238067626953,
-0.3136099874973297,
-0.7418580055236816,
-5.229698181152344,
0.19895599782466888,
0.04190000146627426,
-5.303696155548096,
1.1378370523452759,
-... | [
-705881.0625
] | [
-44.9178466796875,
92.92263793945312,
-58.51054382324219,
-30.527170181274414,
2.997499465942383,
-29.259321212768555,
-95.83128356933594,
-165.74224853515625,
405.24114990234375,
-41.48283386230469,
-69.07637786865234,
130.23797607421875,
11.928208351135254,
133.3544464111328,
-4.433177... |
[H+:38].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[H:29])[O:30][C:31]([H:32])([H:33])[H:34])[H:35])[C:14]2=[N:13][N:12]([C:17](=[O:18])[C:16](=[C:15]2[H:20])[H:19])[C:11]([H:36])([H:37])[C:9](=[O:10])[N-:8][C:7]([H:39])([H:40])[C:4]([H:5])([H:6])[C:3]([H:41])([H:42])[O:2][C:1]([H:43])([H:44])[H:45])[H:27] | [
-1.9282530546188354,
-3.310152053833008,
0.5639690160751343,
-2.212682008743286,
-3.193384885787964,
-0.8681529760360718,
-2.6392641067504883,
-1.8030509948730469,
-1.2580410242080688,
-4.176046848297119,
-1.6088229417800903,
-0.8147630095481873,
-4.886695861816406,
-2.464306116104126,
-... | [
-705901.875
] | [
-208.8427276611328,
-127.73178100585938,
-84.15807342529297,
-1.8959559202194214,
45.36669158935547,
15.265878677368164,
-76.28103637695312,
-52.386634826660156,
265.6028747558594,
-40.41790008544922,
-96.09738159179688,
22.25370979309082,
44.24836349487305,
55.3445930480957,
39.58344268... |
[H:25][c:22]1[c:21]([c:20]([c:19]2[c:18]([c:23]1[H:24])[C@:13]3([C:11](=[O:12])[N:10]([C:15](=[O:16])[N:14]3[H:17])[C:9]([H:37])([H:38])[C:7](=[O:8])[N:6]([H:39])[C:5]([H:40])([H:41])[C:4]([H:42])([H:43])[O:3][C:1]([H:2])([H:44])[H:45])[C:30]([C:29]([C:28]2([H:35])[H:36])([H:33])[H:34])([H:31])[H:32])[H:27])[H:26] | [
4.956584930419922,
2.4119861125946045,
0.4049130082130432,
5.398523807525635,
3.406748056411743,
0.4033460021018982,
3.761112928390503,
2.511971950531006,
-0.3334659934043884,
2.931925058364868,
1.3822510242462158,
-0.25619301199913025,
3.480005979537964,
0.15213699638843536,
-1.00557303... | [
-706395.25
] | [
0.44092145562171936,
0.15982970595359802,
-0.245954692363739,
1.7340747117996216,
-1.323122501373291,
1.2311407327651978,
0.053465113043785095,
2.4496500492095947,
-2.751643180847168,
-2.0488011837005615,
-5.75904655456543,
-3.8317387104034424,
4.38263463973999,
7.334197521209717,
6.0775... |
[H:27][C:26]1([C:20]2=[C:21]([C:22](=[O:23])[C:24]([C:25]1([H:29])[H:30])([H:31])[H:32])[C:13]3([C:14](=[C:15]([O:19]2)[N:16]([H:17])[H:18])[C:33]#[N:34])[C:10]([C:9]([N:8]([C:36]([C:35]3([H:39])[H:40])([H:37])[H:38])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])([H:41])[H:42])([H:11])[H:12])[H:28] | [
-5.310887813568115,
-1.1849360466003418,
-1.106840968132019,
-4.829503059387207,
-0.09779199957847595,
-0.16353900730609894,
-5.50605583190918,
0.7648839950561523,
-0.1744060069322586,
-4.762290000915527,
-0.46371400356292725,
0.8666989803314209,
-3.5352470874786377,
0.3213469982147217,
... | [
-706357.5
] | [
7.15831995010376,
8.010543823242188,
3.6525113582611084,
-9.707961082458496,
-2.430598735809326,
5.3347907066345215,
2.441801071166992,
-3.006791591644287,
1.2249294519424438,
-0.9806739687919617,
2.030046224594116,
-3.4984567165374756,
5.228194713592529,
-0.47385290265083313,
-2.5398910... |
[H+:41].[H:42][C-:38]1[C:37](=[C:36]([C:35](=[C:34]2[C:39]1=[N:40][C:8](=[C:9]2[N:10]([H:33])[C:11](=[O:12])[C@@:13]([H:32])([C:28]([H:29])([H:30])[H:31])[N:14]3[C:21]([C:20]([O:19][C:17]([C:15]3([H:16])[H:27])([H:18])[H:26])([H:24])[H:25])([H:22])[H:23])[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:45])[H:44])[H:43] | [
-0.5918759703636169,
-3.7071309089660645,
0.8674119710922241,
-1.3421159982681274,
-3.5888350009918213,
1.444167971611023,
0.22918400168418884,
-4.328143119812012,
1.176596999168396,
-0.9197270274162292,
-4.08891487121582,
-0.22323599457740784,
-0.0045289997942745686,
-2.612497091293335,
... | [
-705906.375
] | [
64.68061828613281,
-141.39236450195312,
-158.07225036621094,
-118.33820343017578,
22.22676658630371,
95.67020416259766,
-13.063944816589355,
-27.195457458496094,
18.571462631225586,
-2.592992067337036,
-5.963403701782227,
59.91663360595703,
-14.70752239227295,
161.8459930419922,
-13.6854... |
[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:43])([H:44])[H:45])[H:42])[O:14][C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([H:39])[C:19]2=[C:20]([N:21]([N:22]=[C:23]2[H:24])[C:25]([H:26])([H:27])[C:28]([H:29])([H:30])[C:31]([H:36])([H:37])[C:32](=[O:33])[O:34][H:35])[H:38])[H:13])[C:9]([H:10])([H:11])[H:12] | [
2.2298150062561035,
2.240067958831787,
-2.3326549530029297,
3.0461089611053467,
1.6634420156478882,
-1.2316099405288696,
3.0054469108581543,
0.3912459909915924,
-1.0240479707717896,
3.548145055770874,
-0.2699640095233917,
0.0763700008392334,
4.210210800170898,
0.416936993598938,
0.828381... | [
-706017.1875
] | [
-86.05919647216797,
-170.94464111328125,
-34.037479400634766,
-73.708984375,
35.21094512939453,
-36.354339599609375,
-83.81178283691406,
-183.09690856933594,
-18.53022003173828,
-83.54877471923828,
-29.05540657043457,
-145.95095825195312,
169.42007446289062,
212.80551147460938,
233.52966... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:21]([H:33])([H:34])[N:14]2[C:12](=[O:13])[C:11](=[C:10]([H:35])[N:9]([H:36])[C:8]([H:37])([H:38])[C:5]([H:6])([H:7])[C:4]([H:39])([H:40])[O:3][C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[C:18](=[O:19])[N:17]([C:15]2=[O:16])[H:20])[H:28])[H:29] | [
0.18300899863243103,
1.7936140298843384,
-1.5524029731750488,
1.7010630369186401,
1.7179059982299805,
-1.5687990188598633,
2.1809051036834717,
2.2006330490112305,
-0.330392986536026,
3.561223030090332,
2.451472043991089,
-0.2711080014705658,
4.435119152069092,
1.1928839683532715,
-0.1959... | [
-706395.5
] | [
10.48172378540039,
0.23401111364364624,
1.0000799894332886,
-4.886707782745361,
-2.4428813457489014,
-4.558128833770752,
-4.733425140380859,
2.970653533935547,
2.770798921585083,
8.036688804626465,
-0.9153957366943359,
-2.6770527362823486,
-10.428329467773438,
4.1227264404296875,
6.82322... |
[H:39][c:35]1[c:36]([n:37][c:32]([n:33][c:34]1[H:40])[N:31]([H:41])[C:29](=[O:30])[c:8]2[c:9]([c:10]([c:11]([c:6]([c:7]2[H:42])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[O:12][C:13]([H:18])([H:19])[C:14]([H:15])([H:16])[H:17])[O:20][C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])[H:28])[H:38] | [
2.1089630126953125,
4.089224815368652,
-0.7366219758987427,
2.5012331008911133,
3.398371934890747,
0.5649330019950867,
3.398858070373535,
3.8675429821014404,
0.978879988193512,
1.6994860172271729,
3.4756948947906494,
1.3082400560379028,
2.8855299949645996,
2.048293113708496,
0.3787490129... | [
-706336.3125
] | [
2.045389413833618,
-7.351637363433838,
5.626389026641846,
-2.162635087966919,
10.228888511657715,
-1.6112580299377441,
-4.202472686767578,
-0.7971053719520569,
0.27550891041755676,
2.499283790588379,
-0.8090690970420837,
-0.35942116379737854,
-1.3724693059921265,
-10.93877124786377,
-3.9... |
[H:40][c:33]1[c:34]([c:35]([c:36]2[c:31]([c:32]1[H:41])[N:30]([C:28](=[O:29])[C@@:27]([O:37]2)([H:43])[C:26]([H:44])([H:45])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:7])[C:8]([H:9])([H:10])[C:11]([H:24])([H:25])[N:12]3[C:13](=[O:14])[C:15]([C:17]([C:20]3([H:21])[H:22])([H:18])[H:19])([H:16])[H:23])[H:42])[H:38])[H:39] | [
2.396186113357544,
1.8758009672164917,
0.7695019841194153,
1.469642996788025,
1.4424060583114624,
1.1658689975738525,
1.4197319746017456,
0.42761701345443726,
1.9009950160980225,
0.41002100706100464,
-0.042656999081373215,
2.1772398948669434,
2.4427270889282227,
-0.6619979739189148,
2.02... | [
-705852.0625
] | [
285.25689697265625,
133.48199462890625,
-140.12347412109375,
-286.01190185546875,
29.855783462524414,
51.34648132324219,
-125.86015319824219,
-230.71670532226562,
111.16460418701172,
73.35491943359375,
52.754859924316406,
-24.446184158325195,
-120.32405090332031,
117.09895324707031,
234.... |
[H+:42].[H:33][c:22]1[c:23]([c:24]([c:25]([c:20]([c:21]1[H:34])[C:13]2=[N:12][N:11]([C:16](=[O:17])[C:15](=[C:14]2[H:19])[H:18])[C:10]([H:35])([H:36])[C:8](=[O:9])[N:7]([H:37])[C:6]([H:38])([H:39])[C:5]([H:40])([H:41])[C-:4]([H:43])[O:3][C:1]([H:2])([H:44])[H:45])[O:26][C:27]([H:28])([H:29])[H:30])[H:31])[H:32] | [
-0.18602700531482697,
1.1826260089874268,
-2.565687894821167,
0.5131949782371521,
1.5065490007400513,
-3.501007080078125,
-0.7660290002822876,
2.4017341136932373,
-2.2065200805664062,
-1.6599980592727661,
2.0389089584350586,
-1.060884952545166,
-3.076559066772461,
1.326037049293518,
-1.5... | [
-705938.5625
] | [
-9.778484344482422,
-2.124232292175293,
-132.9326629638672,
-31.205175399780273,
-27.185293197631836,
50.728424072265625,
-38.197425842285156,
-31.06344223022461,
79.94427490234375,
-67.05672454833984,
74.17335510253906,
11.267509460449219,
-79.59703063964844,
426.99658203125,
227.631210... |
[H:23][c:22]1[c:21]([c:20]([c:19]([c:18]2[c:17]1[C@:12]3([C:10](=[O:11])[N:9]([C:14](=[O:15])[N:13]3[H:16])[C:8]([H:40])([H:41])[C:6](=[O:7])[N:5]([H:42])[C:4]([H:43])([H:44])[C:1]([H:2])([H:3])[H:45])[C:33]([C:32]([C:31]2([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:30])[O:25][C:26]([H:27])([H:28])[H:29])[H:24] | [
-2.696614980697632,
-3.223783016204834,
0.9038050174713135,
-2.878499984741211,
-4.289351940155029,
1.0126099586486816,
-2.5709259510040283,
-2.7883269786834717,
1.893509030342102,
-3.865118980407715,
-2.5632379055023193,
0.1782809942960739,
-3.6687450408935547,
-1.1357289552688599,
0.06... | [
-706401.875
] | [
-5.222306251525879,
1.8621232509613037,
-2.9124226570129395,
0.7816754579544067,
-3.3024439811706543,
1.3063727617263794,
1.2550623416900635,
-0.004504933953285217,
2.536895751953125,
2.1644175052642822,
-4.621486186981201,
-1.6527925729751587,
-3.4949941635131836,
-4.9811882972717285,
1... |
[H:41][c:38]1[c:39]([c:34]([c:35]([c:36]([c:37]1[H:42])[O:43][H:44])[H:45])[C:31]2=[C:32]([C:28](=[N:29][O:30]2)[C:2](=[O:1])[N:3]([H:4])[C:5]([H:26])([H:27])[C:6]([H:24])([H:25])[C:7]([H:22])([H:23])[N:8]3[C:14]([C:13]([O:12][C:10]([C:9]3([H:20])[H:21])([H:11])[H:19])([H:17])[H:18])([H:15])[H:16])[H:33])[H:40] | [
-1.1715569496154785,
0.02963400073349476,
1.5333319902420044,
-0.7425159811973572,
0.9733060002326965,
0.8958150148391724,
-1.4443659782409668,
2.076788902282715,
0.58057701587677,
-0.9812600016593933,
2.7637009620666504,
0.0032190000638365746,
-2.8404018878936768,
2.2693300247192383,
0.... | [
-706319.5625
] | [
4.026490688323975,
-4.633277893066406,
1.6315699815750122,
-6.281688690185547,
11.229329109191895,
-2.0528578758239746,
1.7558866739273071,
2.80680513381958,
-3.3809523582458496,
1.1697520017623901,
-1.1440207958221436,
1.2123169898986816,
-8.404339790344238,
1.1286276578903198,
-1.41871... |
[H+:38].[H:33][C:18]1=[C:19]([C:20](=[C:21]([C:22](=[C-:17]1)[O:23][C:24]([H:28])([H:29])[C:25]([H:26])([H:27])[C:12]2=[C:10]([N+:9](=[C:8]([H:34])[H:35])[C:14](=[O:15])[N:13]2[H:16])[O-:11])[H:30])[H:31])[H:32].[H:37]/[C:4](=[N+:5](/[H:36])\[C-:6]=[O:7])/[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[... | [
-6.089345932006836,
-1.8229650259017944,
0.37023401260375977,
-4.937648773193359,
-2.2445271015167236,
-0.7439630031585693,
-3.985352039337158,
-1.0056389570236206,
-1.1450059413909912,
-3.1866540908813477,
-0.7022550106048584,
0.013093999586999416,
-2.269418954849243,
0.15911899507045746,... | [
-705789.875
] | [
-114.38255310058594,
-122.6989517211914,
-244.06378173828125,
-52.723228454589844,
88.59212493896484,
65.49893188476562,
-322.3253479003906,
61.63735580444336,
313.4537353515625,
-51.479610443115234,
34.3547248840332,
38.12174606323242,
-138.06947326660156,
188.499267578125,
262.87890625... |
[H+:7].[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:21]([H:33])([H:34])[N:14]2[C:12](=[O:13])/[C:11](=[C:10](/[H:35])\[N:9]([H:36])[C:8]([H:37])([H:38])[C-:5]([H:6])[C:4]([H:39])([H:40])[O:3][C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])/[C:18](=[O:19])[N:17]([C:15]2=[O:16])[H:20])[H:28])[H:29] | [
8.098118782043457,
1.2785650491714478,
-0.8216270208358765,
7.638640880584717,
0.06797599792480469,
-0.1520570069551468,
6.236991882324219,
0.14966799318790436,
-0.08721499890089035,
5.575785160064697,
1.0037610530853271,
0.7627750039100647,
4.073622226715088,
0.5217429995536804,
0.85210... | [
-705874.9375
] | [
-101.76920318603516,
-102.72813415527344,
-120.09423065185547,
-22.786951065063477,
227.220458984375,
197.8619842529297,
-49.29116439819336,
0.7601290941238403,
2.115072011947632,
-44.87057113647461,
54.49681854248047,
11.186677932739258,
-20.184995651245117,
105.49992370605469,
128.5726... |
[H:18][c:10]1[c:11]([c:12]([c:13]2[c:8]([c:9]1[H:19])[C:7](=[N:6][N:5]([C:14]2=[O:15])[C:4]([H:43])([H:44])[C:1]([H:2])([H:3])[H:45])[C:20](=[O:21])[O:22][C:23]([H:24])([H:25])[C:26](=[O:27])[N:28]([H:29])[C:30]([H:31])([H:32])[C:33]([H:42])([C:34]([H:35])([H:36])[H:37])[C:38]([H:39])([H:40])[H:41])[H:16])[H:17] | [
-0.0938510000705719,
-3.2516679763793945,
-0.9686130285263062,
-0.6465280055999756,
-4.123357772827148,
-0.9713720083236694,
-0.5280290246009827,
-2.3485240936279297,
-1.559033989906311,
0.3875170052051544,
-2.8589770793914795,
0.30399399995803833,
1.208946943283081,
-1.830433964729309,
... | [
-705981.8125
] | [
-31.52796173095703,
36.52057647705078,
-108.39527893066406,
-47.26585388183594,
-34.12871551513672,
1.9449801445007324,
-10.871099472045898,
-32.618080139160156,
32.723472595214844,
-85.53819274902344,
-71.98028564453125,
72.15536499023438,
38.77711486816406,
226.63949584960938,
48.48091... |
[H:25][C:6]1=[C:5]([O:23][C:8](=[C:7]1[H:24])[N:9]2[C:15]([C:14]([O:13][C:11]([C:10]2([H:21])[H:22])([H:12])[H:20])([H:18])[H:19])([H:16])[H:17])/[C:4](=[C:3](\[C:2]#[N:1])/[C:27](=[O:28])[N:29]([H:30])[C:31]([H:32])([H:33])[C@:34]3([C:36]([C:39]([C:41]([O:43]3)([H:42])[H:44])([H:40])[H:45])([H:37])[H:38])[H:35])/[H:26... | [
-0.20974600315093994,
-1.7381949424743652,
-0.8717629909515381,
0.28895100951194763,
-0.7052620053291321,
-0.7639570236206055,
0.9407259821891785,
0.5262669920921326,
-0.6257569789886475,
0.2740600109100342,
1.6687819957733154,
-0.2845270037651062,
-1.1098010540008545,
1.7730979919433594,
... | [
-706316.875
] | [
1.2811965942382812,
-3.3964548110961914,
-0.8974803686141968,
-9.746060371398926,
-19.39776611328125,
-1.9834078550338745,
3.015645980834961,
30.822006225585938,
6.4559454917907715,
2.580939531326294,
-17.32416534423828,
-3.9096152782440186,
-3.1428847312927246,
23.301666259765625,
6.059... |
[H:39][c:33]1[c:32]([c:31]([c:30]2[c:35]([c:34]1[H:38])[C:36](=[O:37])[N:27]([C:28]2=[O:29])[C:26]([H:42])([H:43])[C:25]([H:44])([H:45])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:24])[C:7]([H:22])([H:23])[N:8]3[C:14]([C:13]([O:12][C:10]([C:9]3([H:20])[H:21])([H:11])[H:19])([H:17])[H:18])([H:15])[H:16])[H:41])[H:40] | [
0.8801760077476501,
1.3374300003051758,
-1.643301010131836,
0.10784699767827988,
1.9108200073242188,
-0.8995869755744934,
-1.2321549654006958,
1.8565729856491089,
-1.0291520357131958,
-1.8196510076522827,
2.1779050827026367,
-0.2737399935722351,
-1.8869340419769287,
0.9271219968795776,
-... | [
-706376.75
] | [
7.926433563232422,
-5.438310623168945,
-4.3863959312438965,
-3.194310188293457,
16.074909210205078,
5.855819225311279,
-8.36239242553711,
0.1237914189696312,
-0.8267331123352051,
3.052987575531006,
0.7368680238723755,
0.6093578338623047,
-0.40719908475875854,
-7.802575588226318,
-0.10441... |
[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:44])[H:45])[H:43])[C:13]2=[N:14][O:15][C:16](=[N:17]2)[C:18]([H:41])([H:42])[C:19]([H:39])([H:40])[C:20](=[O:21])[N:22]([H:23])[C:24]([H:25])([H:26])[C@@:27]3([C:28]([C:30]([C:32]([O:34]3)([H:33])[H:35])([H:31])[H:36])([H:29])[H:37])[H:38])[H:12] | [
-5.980809211730957,
-1.8521970510482788,
0.6053109765052795,
-5.315000057220459,
-2.1511731147766113,
1.4207619428634644,
-6.0710248947143555,
-0.450886994600296,
0.5000420212745667,
-4.937682151794434,
0.2522830069065094,
0.23714199662208557,
-3.681636095046997,
-0.30914801359176636,
0.... | [
-706339
] | [
0.3036152422428131,
-5.211512565612793,
0.38109323382377625,
-0.2857615351676941,
0.17653436958789825,
-0.8703784346580505,
0.6638937592506409,
7.377679347991943,
-0.6996142268180847,
1.5823121070861816,
5.466302871704102,
-0.8094331622123718,
-1.4110547304153442,
-2.1444849967956543,
0.... |
[H:39][c:33]1[c:32]([c:31]([c:30]2[c:35]([c:34]1[H:38])[C:36](=[O:37])[N:27]([C:28]2=[O:29])[C:26]([H:42])([H:43])[C:25]([H:44])([H:45])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:24])[C:7]([H:22])([H:23])[N:8]3[C:14]([C:13]([O:12][C:10]([C:9]3([H:20])[H:21])([H:11])[H:19])([H:17])[H:18])([H:15])[H:16])[H:41])[H:40] | [
-1.0184489488601685,
-3.0204379558563232,
-0.7640309929847717,
-1.1024149656295776,
-1.963273048400879,
-0.1783210039138794,
-2.2596940994262695,
-1.4897079467773438,
0.33538201451301575,
-2.3101539611816406,
-0.5434679985046387,
0.6820759773254395,
-3.5406360626220703,
-2.094568967819214,... | [
-706376.8125
] | [
3.850738048553467,
-8.831279754638672,
-7.175961494445801,
3.5613667964935303,
12.182226181030273,
10.152870178222656,
-8.040847778320312,
2.897773027420044,
2.9864144325256348,
3.457709550857544,
-0.1794123500585556,
-1.877079963684082,
-3.3828794956207275,
-0.3081759214401245,
-4.34819... |
[H:33][c:22]1[c:23]([c:24]([c:25]([c:20]([c:21]1[H:34])[C:13]2=[N:12][N:11]([C:16](=[O:17])[C:15](=[C:14]2[H:19])[H:18])[C:10]([H:35])([H:36])[C:8](=[O:9])[N:7]([H:37])[C:6]([H:38])([H:39])[C:5]([H:40])([H:41])[C:4]([H:42])([H:43])[O:3][C:1]([H:2])([H:44])[H:45])[O:26][C:27]([H:28])([H:29])[H:30])[H:31])[H:32] | [
-1.980983018875122,
-2.675615072250366,
0.9687780141830444,
-1.2137479782104492,
-2.5060739517211914,
1.7213380336761475,
-1.8489919900894165,
-1.6478129625320435,
0.017465999349951744,
-2.7130160331726074,
-1.7852540016174316,
-1.0938750505447388,
-4.165787220001221,
-1.3759820461273193,
... | [
-706330.3125
] | [
-1.1842201948165894,
-0.5519107580184937,
-0.5781541466712952,
-0.40766867995262146,
-1.9447311162948608,
0.9248158931732178,
3.121220827102661,
3.1998395919799805,
2.247971534729004,
-5.106115818023682,
-1.7232873439788818,
-3.97064471244812,
7.530011177062988,
5.70941162109375,
-1.3915... |
[H:33][c:22]1[c:23]([c:24]([c:25]([c:20]([c:21]1[H:34])[C:13]2=[N:12][N:11]([C:16](=[O:17])[C:15](=[C:14]2[H:19])[H:18])[C:10]([H:35])([H:36])[C:8](=[O:9])[N:7]([H:37])[C:6]([H:38])([H:39])[C:5]([H:40])([H:41])[C:4]([H:42])([H:43])[O:3][C:1]([H:2])([H:44])[H:45])[O:26][C:27]([H:28])([H:29])[H:30])[H:31])[H:32] | [
-1.8073689937591553,
-0.3150720000267029,
2.847209930419922,
-1.803393006324768,
0.36281299591064453,
3.7095489501953125,
-1.7311710119247437,
0.405582994222641,
1.641394019126892,
-2.6740870475769043,
1.4542959928512573,
1.5371570587158203,
-4.100234031677246,
0.9899920225143433,
1.2046... | [
-706328.9375
] | [
-0.596970796585083,
0.0345417819917202,
1.235477328300476,
0.24176281690597534,
-0.5927848219871521,
-0.03378167003393173,
3.18646240234375,
-3.0586581230163574,
-3.0403940677642822,
-4.889220714569092,
3.589707851409912,
1.5286359786987305,
7.394529819488525,
1.049091100692749,
-6.48383... |
[H:31][c:26]1[c:27]([c:28]([c:23]([c:24]([c:25]1[H:32])[H:33])[O:22][C:21]([H:34])([H:35])[C:19](=[O:20])[N:18]([H:36])[C:11]2=[C:10]([N:9]([N:13]=[C:12]2[C:14]([H:15])([H:16])[H:17])[C:8]([H:41])([H:42])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[C:37]([H:38])([H:39])[H:40])[H:29])[H:30] | [
-7.195137977600098,
-0.008306999690830708,
0.5273140072822571,
-5.797102928161621,
-0.05302400141954422,
1.1256589889526367,
-5.766495227813721,
0.4397430121898651,
2.0989151000976562,
-5.455101013183594,
-1.088623046875,
1.2187190055847168,
-4.863921165466309,
0.6714320182800293,
0.3169... | [
-706355.0625
] | [
9.50200080871582,
1.4278281927108765,
-0.1790008693933487,
-8.71468734741211,
-9.30343246459961,
3.8108742237091064,
1.133597493171692,
-1.778241753578186,
-2.7599356174468994,
-0.16535207629203796,
4.374415397644043,
1.2709392309188843,
-0.5168803930282593,
9.6986722946167,
3.7969775199... |
[H:33][c:22]1[c:23]([c:24]([c:25]([c:20]([c:21]1[H:34])[C:13]2=[N:12][N:11]([C:16](=[O:17])[C:15](=[C:14]2[H:19])[H:18])[C:10]([H:35])([H:36])[C:8](=[O:9])[N:7]([H:37])[C:6]([H:38])([H:39])[C:5]([H:40])([H:41])[C:4]([H:42])([H:43])[O:3][C:1]([H:2])([H:44])[H:45])[O:26][C:27]([H:28])([H:29])[H:30])[H:31])[H:32] | [
-7.851564884185791,
-1.0622040033340454,
0.1819780021905899,
-7.228640079498291,
-1.0940860509872437,
-0.8697819709777832,
-7.335799217224121,
0.11210499703884125,
0.8677499890327454,
-6.12631893157959,
-0.1051430031657219,
1.365218997001648,
-5.069985866546631,
-0.05486299842596054,
0.1... | [
-705720.125
] | [
-36.714073181152344,
1.6990159749984741,
-80.45156860351562,
-39.40177536010742,
-7.0013532638549805,
53.63576126098633,
-122.83828735351562,
-54.4637451171875,
-44.863609313964844,
25.250486373901367,
-6.266161918640137,
66.48934173583984,
184.20010375976562,
733.8950805664062,
768.3556... |
[H:33][c:22]1[c:23]([c:24]([c:25]([c:20]([c:21]1[H:34])[C:13]2=[N:12][N:11]([C:16](=[O:17])[C:15](=[C:14]2[H:19])[H:18])[C:10]([H:35])([H:36])[C:8](=[O:9])[N:7]([H:37])[C:6]([H:38])([H:39])[C:5]([H:40])([H:41])[C:4]([H:42])([H:43])[O:3][C:1]([H:2])([H:44])[H:45])[O:26][C:27]([H:28])([H:29])[H:30])[H:31])[H:32] | [
-3.6125431060791016,
-0.7453230023384094,
1.5465129613876343,
-3.4022889137268066,
-1.692126989364624,
1.0575720071792603,
-2.442441940307617,
0.035711999982595444,
1.478113055229187,
-2.6203370094299316,
1.299718976020813,
2.0809481143951416,
-1.4795989990234375,
2.238028049468994,
1.69... | [
-706331.25
] | [
-3.940768003463745,
-1.955858826637268,
1.8840442895889282,
-2.1907260417938232,
-0.4352034330368042,
0.5992072224617004,
5.657418251037598,
2.351500988006592,
-1.0368866920471191,
2.586642026901245,
3.95300555229187,
5.170201301574707,
-9.241226196289062,
-5.165322780609131,
-6.14089536... |
[H+:27].[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:43])([H:44])[H:45])[H:42])[O:14][C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([H:39])[C:19]2=[C:20]([N:21]([N:22]=[C:23]2[H:24])[C-:25]([H:26])[C:28]([H:29])([H:30])[C:31]([H:36])([H:37])[C:32](=[O:33])[O:34][H:35])[H:38])[H:13])[C:9]([H:10])([H:11])[H:12] | [
5.9071831703186035,
-2.814702033996582,
-0.7589079737663269,
5.216053009033203,
-1.6365690231323242,
-0.39401501417160034,
4.546073913574219,
-0.7434560060501099,
-1.3264579772949219,
3.708250045776367,
0.23598000407218933,
-0.8942679762840271,
3.616384983062744,
0.39647001028060913,
0.3... | [
-705874.875
] | [
-234.70913696289062,
-131.5619354248047,
-106.1493148803711,
-129.94569396972656,
99.31781005859375,
59.84500503540039,
115.61891174316406,
-5.395681381225586,
298.91888427734375,
-1.9888246059417725,
33.118988037109375,
-123.66093444824219,
-40.10557174682617,
71.71638488769531,
256.205... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[H:29])[O:30][C:31]([H:32])([H:33])[H:34])[H:35])[C:14]2=[N:13][N:12]([C:17](=[O:18])[C:16](=[C:15]2[H:20])[H:19])[C:11]([H:36])([H:37])[C:9](=[O:10])[N:8]([H:38])[C:7]([H:39])([H:40])[C:4]([H:5])([H:6])[C:3]([H:41])([H:42])[O:2][C:1]([H:43])([H:44])[H:45])[H:27] | [
4.9991350173950195,
0.6622830033302307,
-0.18021300435066223,
4.136247158050537,
0.09274899959564209,
0.7719820141792297,
4.5527238845825195,
-1.1763410568237305,
1.2266819477081299,
3.473273992538452,
-1.733957052230835,
2.151279926300049,
3.8796260356903076,
-2.5644350051879883,
2.7283... | [
-706332.1875
] | [
2.2219440937042236,
3.1332178115844727,
-1.5912686586380005,
-1.8241567611694336,
1.0118539333343506,
4.618386268615723,
0.771748960018158,
-2.8821260929107666,
5.457606315612793,
0.8259219527244568,
2.5878255367279053,
-11.321988105773926,
-0.19982270896434784,
0.022106075659394264,
1.9... |
[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:44])[H:45])[H:43])[C:13]2=[N:14][O:15][C:16](=[N:17]2)[C:18]([H:41])([H:42])[C:19]([H:39])([H:40])[C:20](=[O:21])[N:22]([H:23])[C:24]([H:25])([H:26])[C@@:27]3([C:28]([C:30]([C:32]([O:34]3)([H:33])[H:35])([H:31])[H:36])([H:29])[H:37])[H:38])[H:12] | [
5.086115837097168,
0.836089015007019,
1.2297049760818481,
4.875079154968262,
1.9085099697113037,
1.175879955291748,
4.883156776428223,
0.20663399994373322,
-0.012900999747216702,
3.6405160427093506,
0.2512030005455017,
-0.5654320120811462,
2.5379340648651123,
0.8619890213012695,
0.013491... | [
-706339.4375
] | [
0.8231281638145447,
2.3681747913360596,
4.781092643737793,
-0.1902543157339096,
-0.8820136785507202,
0.18991635739803314,
-2.9719841480255127,
-2.9715287685394287,
-7.444700717926025,
-1.8882219791412354,
-0.8459516763687134,
-2.272235870361328,
3.277379274368286,
-0.26595595479011536,
0... |
[H:39][c:35]1[c:36]([n:37][c:32]([n:33][c:34]1[H:40])[N:31]([H:41])[C:29](=[O:30])[c:8]2[c:9]([c:10]([c:11]([c:6]([c:7]2[H:42])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[O:12][C:13]([H:18])([H:19])[C:14]([H:15])([H:16])[H:17])[O:20][C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])[H:28])[H:38] | [
-4.954165935516357,
-2.598093032836914,
0.6019889712333679,
-3.507889986038208,
-2.4162709712982178,
0.16703100502490997,
-2.8327929973602295,
-2.9143149852752686,
0.8762360215187073,
-3.354412078857422,
-2.848351001739502,
-0.8305180072784424,
-3.2465779781341553,
-1.0258920192718506,
0... | [
-706337.6875
] | [
9.430766105651855,
3.9917356967926025,
-2.8052494525909424,
-4.080877304077148,
-8.276056289672852,
0.8424357175827026,
-0.27002450823783875,
1.413062334060669,
-3.016753673553467,
1.4554423093795776,
1.1003398895263672,
2.6448493003845215,
1.73542058467865,
7.619204998016357,
-0.8103177... |
[H+:19].[H:39][c:35]1[c:36]([n:37][c:32]([n:33][c:34]1[H:40])[N:31]([H:41])[C:29](=[O:30])[c:8]2[c:9]([c:10]([c:11]([c:6]([c:7]2[H:42])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[O:12][C-:13]([H:18])[C:14]([H:15])([H:16])[H:17])[O:20][C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])[H:28])[H:38] | [
-4.004906177520752,
-4.218807220458984,
0.15536600351333618,
-2.5991880893707275,
-3.448754072189331,
-0.014561999589204788,
-1.912503957748413,
-3.6604340076446533,
0.7656059861183167,
-2.2051188945770264,
-3.651766061782837,
-1.0032360553741455,
-3.0450189113616943,
-2.2447550296783447,
... | [
-705927.8125
] | [
-23.912582397460938,
-27.28483772277832,
-93.03834533691406,
-63.126399993896484,
-134.2312774658203,
-14.31473445892334,
16.328189849853516,
-10.975323677062988,
19.612472534179688,
14.105091094970703,
-18.923885345458984,
-4.266528129577637,
-35.677181243896484,
198.76707458496094,
31.... |
[H+:38].[H:33][C:18]1=[C:19]([C:20](=[C:21]([C:22](=[C-:17]1)[O:23][C:24]([H:28])([H:29])[C:25]([H:26])([H:27])[C:12]2=[C:10]([N:9]([C:14](=[O:15])[N:13]2[H:16])[C:8]([H:34])([H:35])[C:6](=[O:7])/[N+:5](=[C:4](\[H:37])/[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])/[H:36])[O-:11])[H:30])[H:31])[... | [
-5.692017078399658,
-2.5202910900115967,
-1.5701470375061035,
-4.624076843261719,
-1.7361550331115723,
-0.78718501329422,
-5.352766036987305,
-0.6220260262489319,
0.06382399797439575,
-4.502096176147461,
0.04901999980211258,
0.9551630020141602,
-3.6211469173431396,
0.7151740193367004,
0.... | [
-705897.4375
] | [
-19.480485916137695,
-4.7032365798950195,
-40.99254608154297,
-225.64039611816406,
-78.77808380126953,
150.48822021484375,
-197.4561767578125,
-59.09171676635742,
-13.56001091003418,
-74.5887451171875,
125.83760833740234,
34.30646514892578,
-91.96023559570312,
145.68360900878906,
-15.548... |
[H:20][c:19]1[c:18]([c:17]([c:16]([c:15]([c:14]1[N:13]([H:27])[N:11]([H:12])[C:9](=[O:10])[C@@:8]23[C:5]([C:3](=[O:4])[C@@:2]([C:34]2([C:35]([H:36])([H:37])[H:38])[C:39]([H:40])([H:41])[H:42])([C:31]([C:28]3([H:29])[H:30])([H:32])[H:33])[C:1]([H:43])([H:44])[H:45])([H:6])[H:7])[H:26])[H:25])[N+:22](=[O:23])[O-:24])[H:2... | [
-4.7495222091674805,
-2.2100019454956055,
0.40133699774742126,
-4.032186031341553,
-0.8852810263633728,
0.253726989030838,
-4.418194770812988,
-0.09554199874401093,
-0.9915030002593994,
-5.4080681800842285,
-0.2328220009803772,
-1.6551719903945923,
-3.326435089111328,
0.9348019957542419,
... | [
-706294.8125
] | [
3.4421539306640625,
6.914191722869873,
-1.8840656280517578,
-7.641056060791016,
-9.537532806396484,
3.3618452548980713,
5.649111270904541,
-1.6463749408721924,
5.970803260803223,
-3.528123617172241,
-1.086566686630249,
-3.1602699756622314,
4.183130741119385,
6.685783386230469,
-5.0178632... |
[H:36][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:35])[C:26](=[C:27]([N:28]2[H:39])[H:40])[C:25]([H:41])([H:42])[C@@:8]([H:24])([C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[N:9]([H:23])[C:10](=[O:11])[C:12]([H:21])([H:22])[N:13]([H:20])[C:14](=[O:15])[C:16]([H:17])([H:18])[H:19])[H:38])[H:37] | [
-3.962585926055908,
-0.7485520243644714,
-2.354633092880249,
-3.9643919467926025,
0.3510099947452545,
-1.308851957321167,
-4.9598917961120605,
0.5006009936332703,
-0.8763480186462402,
-3.6251819133758545,
1.306164026260376,
-1.7246240377426147,
-3.0620639324188232,
-0.041402000933885574,
... | [
-706400.5625
] | [
2.6055831909179688,
4.128458499908447,
8.843154907226562,
-6.807061195373535,
5.602181434631348,
-9.646180152893066,
3.7298731803894043,
0.8824453353881836,
-0.6754401326179504,
-1.6767936944961548,
-3.1336803436279297,
2.1056482791900635,
0.9464725255966187,
-8.029095649719238,
-1.51168... |
[H+:25].[H:26]/[C-:24]=[N+:22](\[H:23])/[C-:20]([C:19]([H:39])([H:40])[C:18]([H:41])([H:42])[C:16]1=[N:17][C:13](=[N:14][O:15]1)[c:6]2[c:7]([c:8]([c:9]([c:4]([c:5]2[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10])[H:11])[H:12])[O-:21].[H:38][C:27]1=[O+:34][C:32]([C:30]([C:28]1([H:29])[H:37])([H:31])[H:36])([H:33])[H:35] | [
-4.306840896606445,
-3.0807740688323975,
0.2713890075683594,
-4.876459121704102,
-3.9467239379882812,
0.16548000276088715,
-5.001594066619873,
-1.8707330226898193,
-0.12929999828338623,
-4.515459060668945,
-0.7690449953079224,
-0.17467699944972992,
-3.1973559856414795,
-0.6759499907493591,... | [
-705934.625
] | [
-5.991968154907227,
38.359413146972656,
-131.4272918701172,
-49.1269416809082,
-19.498493194580078,
-5.675888538360596,
-151.01144409179688,
-211.70335388183594,
39.13443374633789,
-3.297210931777954,
157.81365966796875,
-44.83173751831055,
-21.473482131958008,
196.1090545654297,
-7.0922... |
[H+:25].[H:13][c:10]1[c:11]([c:6]([c:7]([c:8]([c:9]1[C:14](=[O:15])[C:16]([H:39])([H:40])[C:17]([H:37])([H:38])[N:18]([H:19])[C@:20]([H:21])([C:22](=[O:24])[O-:23])[C:26]([H:35])([H:36])[C:27]2=[C:28]([N:29]=[C:30]([N:31]2[H:32])[H:33])[H:34])[H:41])[H:42])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[H:12] | [
6.87035608291626,
1.334663987159729,
2.0718209743499756,
7.235222816467285,
0.8692029714584351,
0.5517290234565735,
8.285626411437988,
0.665037989616394,
0.4220559895038605,
6.9396071434021,
1.6548219919204712,
-0.1851779967546463,
6.370423793792725,
-0.4585460126399994,
0.05998300015926... | [
-705940.4375
] | [
-79.97379302978516,
-58.932865142822266,
-88.0682144165039,
-80.29402160644531,
-11.016758918762207,
8.056086540222168,
0.8267757892608643,
-17.53162384033203,
-0.7162062525749207,
4.200071334838867,
-14.297982215881348,
14.60632610321045,
13.259761810302734,
73.38970184326172,
39.030578... |
[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:36]([C:37]2=[O:38])([H:39])[H:40])([H:41])[N:16]3[C:17]([C:18]([C:21]([C:27]([C:28]3([H:29])[H:30])([H:31])[H:32])([H:33])[C:22](=[O:23])[N:24]([H:25])[H:26])([H:19])[H:20])([H:34])[H:35])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
6.70672082901001,
2.4014229774475098,
-0.27654799818992615,
6.125728130340576,
3.229720115661621,
0.1413780003786087,
6.329329967498779,
1.1686530113220215,
0.2884010076522827,
5.050414085388184,
0.7402459979057312,
0.12321700155735016,
4.060402870178223,
1.4306609630584717,
-0.568259000... | [
-706377.0625
] | [
1.2524356842041016,
4.356226444244385,
-2.031491756439209,
0.24238063395023346,
-0.768370509147644,
-0.6223639249801636,
-2.5124619007110596,
-6.146603584289551,
2.570434331893921,
-3.961946725845337,
-3.237658977508545,
0.6099815964698792,
7.394712448120117,
2.979933977127075,
0.3475107... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:21]([H:33])([H:34])[N:14]2[C:12](=[O:13])[C:11](=[C:10]([H:35])[N:9]([H:36])[C:8]([H:37])([H:38])[C:5]([H:6])([H:7])[C:4]([H:39])([H:40])[O:3][C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[C:18](=[O:19])[N:17]([C:15]2=[O:16])[H:20])[H:28])[H:29] | [
-2.9148271083831787,
-2.030442953109741,
-1.2872200012207031,
-4.209842205047607,
-1.7776910066604614,
-0.5191270112991333,
-4.376870155334473,
-0.4312160015106201,
-0.12314999848604202,
-3.6563820838928223,
-0.06758599728345871,
1.0332080125808716,
-3.786081075668335,
1.4414010047912598,
... | [
-706395.5
] | [
-6.872588157653809,
5.129072189331055,
6.815310955047607,
0.8876261711120605,
-6.572232723236084,
-4.662201404571533,
0.9011943340301514,
7.463923931121826,
-0.7409128546714783,
-0.2585635483264923,
2.367964744567871,
6.561254501342773,
1.319097876548767,
-7.261231422424316,
-9.176483154... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:40])([H:41])[C:18]([H:38])([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:25])[C@:26]3([C:27]([C:29]([C:31]([O:33]3)([H:32])[H:34])([H:30])[H:35])([H:28])[H:36])[H:37])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-5.986101150512695,
-3.1140189170837402,
0.2282249927520752,
-6.124805927276611,
-2.840291976928711,
1.2789289951324463,
-4.632401943206787,
-3.0401179790496826,
-0.15089599788188934,
-3.99983811378479,
-1.8396680355072021,
-0.08547499775886536,
-2.6598010063171387,
-1.836756944656372,
-... | [
-706336.875
] | [
-5.2693867683410645,
-0.12778407335281372,
1.553790807723999,
0.09551551192998886,
0.07440552860498428,
-1.0672911405563354,
7.382638454437256,
1.7133880853652954,
-1.837062120437622,
4.598268985748291,
2.581339120864868,
-0.7598729133605957,
-5.6472487449646,
-3.8821136951446533,
0.8441... |
[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:44])[H:45])[H:43])[C:13]2=[N:14][O:15][C:16](=[N:17]2)[C:18]([H:41])([H:42])[C:19]([H:39])([H:40])[C:20](=[O:21])[N:22]([H:23])[C:24]([H:25])([H:26])[C@@:27]3([C:28]([C:30]([C:32]([O:34]3)([H:33])[H:35])([H:31])[H:36])([H:29])[H:37])[H:38])[H:12] | [
-4.831742763519287,
-0.14489099383354187,
1.6576800346374512,
-5.833611965179443,
0.16837100684642792,
1.9468270540237427,
-4.7798991203308105,
-0.005975999869406223,
0.25742998719215393,
-3.627563953399658,
-0.33951500058174133,
-0.38377800583839417,
-2.479077100753784,
-0.801051020622253... | [
-706339.125
] | [
-0.3143042325973511,
-0.5395082831382751,
5.438759803771973,
2.0516161918640137,
-0.7769855260848999,
0.741657555103302,
2.077442169189453,
0.004305716138333082,
-8.301840782165527,
1.4172245264053345,
-0.2612992227077484,
-2.708195924758911,
-3.035860776901245,
0.8186718821525574,
1.096... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[C:10]2=[C:11]([C:12](=[N:13][O:14]2)[C:15](=[O:16])[N:17]([H:18])[C:19]([H:20])([H:38])[C:21]([H:36])([H:37])[N+:22](=[C:28]([H:29])[H:30])[C:23]([H:34])([H:35])[C:24]([H:25])([H:33])[O:26][C-:27]([H:31])[H:32])[H:39])[O:3][C:1]([H:2])([H:44])[H:45])[H:43])[H:42] | [
-4.475644111633301,
-1.5077970027923584,
-2.466667890548706,
-4.6836419105529785,
-2.4937539100646973,
-2.169179916381836,
-3.5429439544677734,
-0.736748993396759,
-1.6641420125961304,
-4.133356094360352,
-0.538021981716156,
-0.44456300139427185,
-5.453734874725342,
-0.9807289838790894,
... | [
-705792.625
] | [
-12.505680084228516,
60.652610778808594,
-93.93448638916016,
-18.2471981048584,
-21.183860778808594,
38.97827911376953,
-72.40337371826172,
-48.33002853393555,
-16.53500747680664,
-93.44390106201172,
-57.097408294677734,
-65.12499237060547,
46.18874740600586,
94.38240051269531,
162.06668... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:18])([H:19])[C:20]([H:40])([H:41])[C:21]([H:38])([H:39])[C:22](=[O:23])[N:24]3[C:31]([C:29]([O:28][C:27]([C:25]3([H:26])[H:37])([H:35])[H:36])([H:30])[H:34])([H:32])[H:33])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-5.532522201538086,
-1.970234990119934,
-0.7229419946670532,
-6.5027360916137695,
-2.383410930633545,
-0.45212700963020325,
-5.3040900230407715,
-0.9141089916229248,
0.17967000603675842,
-4.147193908691406,
-0.21233299374580383,
0.08666100353002548,
-3.981053113937378,
0.8123419880867004,
... | [
-706328
] | [
-0.730701744556427,
-4.1706061363220215,
-3.7255616188049316,
1.834861159324646,
-0.058775220066308975,
-1.339152455329895,
2.1032540798187256,
6.027379035949707,
4.646983623504639,
3.582054615020752,
3.3773844242095947,
0.8917018175125122,
-3.4388418197631836,
-3.528334617614746,
-1.451... |
[H+:25].[H:18][c:10]1[c:11]([c:12]([c:13]2[c:8]([c:9]1[H:19])[C:7](=[N:6][N:5]([C:14]2=[O:15])[C:4]([H:43])([H:44])[C:1]([H:2])([H:3])[H:45])[C:20](=[O:21])[O:22][C-:23]([H:24])[C:26](=[O:27])[N:28]([H:29])[C:30]([H:31])([H:32])[C:33]([H:42])([C:34]([H:35])([H:36])[H:37])[C:38]([H:39])([H:40])[H:41])[H:16])[H:17] | [
5.600146770477295,
-1.463088035583496,
-0.18715399503707886,
5.274125099182129,
-2.1601340770721436,
0.4507420063018799,
6.562849998474121,
-1.8477799892425537,
-0.7724729776382446,
4.566521167755127,
-1.1317650079727173,
-1.3536980152130127,
3.3699119091033936,
-0.6714990139007568,
-0.8... | [
-705937.375
] | [
48.0422248840332,
21.637983322143555,
-154.25621032714844,
-30.877187728881836,
-55.4453239440918,
56.88292694091797,
-42.043880462646484,
17.691192626953125,
35.5914192199707,
-52.21235656738281,
-198.0562744140625,
105.522216796875,
-157.84222412109375,
121.06600189208984,
131.10855102... |
[H:36][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:35])[C:26](=[C:27]([N:28]2[H:39])[H:40])[C:25]([H:41])([H:42])[C@@:8]([H:24])([C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[N:9]([H:23])[C:10](=[O:11])[C:12]([H:21])([H:22])[N:13]([H:20])[C:14](=[O:15])[C:16]([H:17])([H:18])[H:19])[H:38])[H:37] | [
-5.507253170013428,
-0.9115639925003052,
1.3594709634780884,
-5.000659942626953,
-1.018658995628357,
-0.19247500598430634,
-5.262208938598633,
0.0008779999916441739,
-0.7466790080070496,
-5.566736221313477,
-1.9012980461120605,
-0.698337972164154,
-3.72113299369812,
-1.406216025352478,
-... | [
-705821
] | [
-113.43263244628906,
50.82876205444336,
-191.38070678710938,
-146.3475341796875,
-12.4656343460083,
-21.779199600219727,
8.793529510498047,
-54.84991455078125,
25.55309295654297,
5.143199920654297,
40.700679779052734,
22.158672332763672,
46.31935501098633,
64.10969543457031,
39.293270111... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[H:29])[O:30][C:31]([H:32])([H:33])[H:34])[H:35])[C:14]2=[N:13][N:12]([C:17](=[O:18])[C:16](=[C:15]2[H:20])[H:19])[C:11]([H:36])([H:37])[C:9](=[O:10])[N:8]([H:38])[C:7]([H:39])([H:40])[C:4]([H:5])([H:6])[C:3]([H:41])([H:42])[O:2][C:1]([H:43])([H:44])[H:45])[H:27] | [
-7.939492225646973,
-1.8846689462661743,
-1.139422059059143,
-6.756569862365723,
-1.3328089714050293,
-0.533161997795105,
-6.5068440437316895,
0.11020399630069733,
-0.9029459953308105,
-5.415228843688965,
0.4953329861164093,
-0.10556299984455109,
-5.32968807220459,
1.4215019941329956,
-0... | [
-705890.375
] | [
-16.12681007385254,
-16.71090316772461,
-70.1047592163086,
-36.33580780029297,
-1.6318261623382568,
-24.864856719970703,
-106.72332763671875,
-116.37574005126953,
472.29827880859375,
-38.18684387207031,
-71.14240264892578,
120.76626586914062,
33.41105270385742,
124.50328826904297,
-7.583... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[H:29])[O:30][C:31]([H:32])([H:33])[H:34])[H:35])[C:14]2=[N:13][N:12]([C:17](=[O:18])[C:16](=[C:15]2[H:20])[H:19])[C:11]([H:36])([H:37])[C:9](=[O:10])[N:8]([H:38])[C:7]([H:39])([H:40])[C:4]([H:5])([H:6])[C:3]([H:41])([H:42])[O:2][C:1]([H:43])([H:44])[H:45])[H:27] | [
5.771032810211182,
1.5860309600830078,
-0.026467999443411827,
5.287820816040039,
0.27890199422836304,
0.13206300139427185,
5.799533843994141,
-0.6385350227355957,
-0.8069310188293457,
5.076014041900635,
-1.9723860025405884,
-0.6418570280075073,
5.570871829986572,
-2.7202160358428955,
-1.... | [
-706333.9375
] | [
1.2588735818862915,
3.950643539428711,
-0.11238144338130951,
-3.584275722503662,
-4.744882583618164,
0.8662197589874268,
5.293398380279541,
-7.9350056648254395,
-0.9496161341667175,
-3.046093225479126,
11.059125900268555,
-2.9499576091766357,
1.1370126008987427,
-0.7102581858634949,
-0.0... |
[H+:19].[H+:25].[H:13][c:10]1[c:11]([c:6]([c:7]([c:8]([c:9]1[C:14](=[O:15])[C:16]([H:39])([H:40])[C:17]([H:37])([H:38])[N-:18][C:20](=[C:22]([O-:23])[O-:24])[H:21])[H:41])[H:42])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[H:12].[H:34][C:28]1=[N+:29]=[C:30]([N:31]([C:27]1=[C:26]([H:35])[H:36])[H:32])[H:33] | [
-6.311075210571289,
-0.8285019993782043,
2.055677890777588,
-5.815277099609375,
-1.609673023223877,
0.711542010307312,
-6.213565826416016,
-1.0294660329818726,
-0.2111169993877411,
-6.3072829246521,
-2.651252031326294,
0.7410899996757507,
-4.542766094207764,
-1.9516669511795044,
0.448195... | [
-706029.125
] | [
-52.37030029296875,
11.635133743286133,
-109.93708801269531,
-141.43739318847656,
-29.09099006652832,
1.6802752017974854,
4.5647993087768555,
-22.775630950927734,
34.363346099853516,
1.3599826097488403,
39.684207916259766,
-2.978856086730957,
11.387703895568848,
23.47447967529297,
23.436... |
[H+:41].[H:31][c:26]1[c:27]([c:28]([c:23]([c:24]([c:25]1[H:32])[H:33])[O:22][C:21]([H:34])([H:35])[C:19](=[O:20])[N:18]([H:36])[C:11]2=[C:10]([N:9]([N:13]=[C:12]2[C:14]([H:15])([H:16])[H:17])/[C:8](=[C:6](\[O-:7])/[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])/[H:42])[C:37]([H:38])([H:39])[H:40])[H:29])[H:30] | [
-5.934694766998291,
-2.654172897338867,
0.5281580090522766,
-5.95353889465332,
-1.5247689485549927,
-0.5606309771537781,
-5.51179313659668,
-1.7140079736709595,
-1.5456149578094482,
-7.092590808868408,
-1.2489670515060425,
-0.7200539708137512,
-5.418818950653076,
-0.5135719776153564,
-0.... | [
-705917.5625
] | [
-73.71598815917969,
-40.47261047363281,
-103.3831558227539,
-197.71304321289062,
-250.10824584960938,
-100.02635955810547,
-13.172070503234863,
-41.50489807128906,
-6.919858455657959,
42.65185546875,
-20.1546688079834,
0.6717877984046936,
10.778096199035645,
327.7437438964844,
157.170364... |
[H+:41].[H:31][c:26]1[c:27]([c:28]([c:23]([c:24]([c:25]1[H:32])[H:33])[O:22][C:21]([H:34])([H:35])[C:19](=[O:20])[N:18]([H:36])[C:11]2=[C:10]([N:9]([N:13]=[C:12]2[C:14]([H:15])([H:16])[H:17])/[C:8](=[C:6](/[O-:7])\[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])/[H:42])[C:37]([H:38])([H:39])[H:40])[H:29])[H:30] | [
3.4256091117858887,
3.517712116241455,
-0.8786860108375549,
4.340659141540527,
2.33803391456604,
-1.5019210577011108,
4.0755767822265625,
2.208674907684326,
-2.5575690269470215,
5.312991142272949,
2.532883882522583,
-1.4562339782714844,
3.936645984649658,
0.9710720181465149,
-0.922389984... | [
-705972
] | [
-84.39281463623047,
-128.10992431640625,
-221.27256774902344,
-148.30162048339844,
-18.314796447753906,
8.28574275970459,
-1.4990438222885132,
2.8270933628082275,
7.291392803192139,
96.12955474853516,
9.693302154541016,
18.30145835876465,
63.42675018310547,
79.00643920898438,
50.97023773... |
[H+:18].[H:41][c:38]1[c:39]([c:34]([c:35]([c:36]([c:37]1[H:42])[O:43][H:44])[H:45])[C:31]2=[C:32]([C:28](=[N:29][O:30]2)[C:2](=[O:1])[N:3]([H:4])[C:5]([H:26])([H:27])[C:6]([H:24])([H:25])[C:7]([H:22])([H:23])[N:8]3[C:14]([C-:13]([O:12][C:10]([C:9]3([H:20])[H:21])([H:11])[H:19])[H:17])([H:15])[H:16])[H:33])[H:40] | [
-1.030176043510437,
-0.7313849925994873,
-0.46884799003601074,
-0.36846300959587097,
0.33252400159835815,
-0.43384599685668945,
-0.9904860258102417,
1.6247060298919678,
-0.47348201274871826,
-0.5431259870529175,
2.319905996322632,
-0.26436299085617065,
-2.5629329681396484,
1.45237994194030... | [
-705922.9375
] | [
56.38789749145508,
54.780818939208984,
-2.9604153633117676,
-154.0360565185547,
59.080963134765625,
1.8727054595947266,
-227.21014404296875,
-342.2366943359375,
-92.55010986328125,
130.83253479003906,
229.1166534423828,
63.21584701538086,
156.64028930664062,
280.7497863769531,
371.216796... |
[H:27][C:26]1([C:20]2=[C:21]([C:22](=[O:23])[C:24]([C:25]1([H:29])[H:30])([H:31])[H:32])[C:13]3([C:14](=[C:15]([O:19]2)[N:16]([H:17])[H:18])[C:33]#[N:34])[C:10]([C:9]([N:8]([C:36]([C:35]3([H:39])[H:40])([H:37])[H:38])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])([H:41])[H:42])([H:11])[H:12])[H:28] | [
4.7492218017578125,
1.3491710424423218,
-1.0532000064849854,
4.918272018432617,
-0.12332700192928314,
-0.7054709792137146,
5.570476055145264,
-0.6252760291099548,
-1.4261200428009033,
5.326094150543213,
-0.23643800616264343,
0.30407199263572693,
3.6650750637054443,
-0.7991330027580261,
-... | [
-706359.1875
] | [
-3.1247854232788086,
-10.18685531616211,
2.613394260406494,
11.28432846069336,
7.93245267868042,
3.707458734512329,
-2.118234395980835,
0.3176719546318054,
2.6210830211639404,
-0.33462801575660706,
-0.6171297430992126,
-5.661522388458252,
-7.628500461578369,
-1.836115837097168,
-1.256244... |
[H:23][c:22]1[c:21]([c:20]2[c:19]([c:18]([c:17]1[N:16]([H:33])[C:14](=[O:15])[N:13]3[C:12]([C:9]([C:8]([C:36]([C:34]3([H:35])[H:39])([H:37])[H:38])([H:42])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])([H:10])[H:11])([H:40])[H:41])[H:32])[N:27]=[C:26]([O:25]2)[C:28]([H:29])([H:30])[H:31])[H:24] | [
-7.816318988800049,
-0.9870399832725525,
0.16654500365257263,
-7.0405168533325195,
0.31605300307273865,
0.22654500603675842,
-6.780482769012451,
0.5839599967002869,
1.2561860084533691,
-7.6190948486328125,
1.1380540132522583,
-0.20920400321483612,
-5.835375785827637,
0.16767600178718567,
... | [
-706386.625
] | [
7.768882751464844,
6.79215145111084,
-3.132023811340332,
-8.64682674407959,
1.7431106567382812,
9.738350868225098,
-1.8585420846939087,
-0.3508464992046356,
-4.820007801055908,
2.562730073928833,
-1.402815580368042,
2.0255684852600098,
-2.783799171447754,
-7.868673324584961,
-5.010940551... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[H:29])[O:30][C:31]([H:32])([H:33])[H:34])[H:35])[C:14]2=[N:13][N:12]([C:17](=[O:18])[C:16](=[C:15]2[H:20])[H:19])[C:11]([H:36])([H:37])[C:9](=[O:10])[N:8]([H:38])[C:7]([H:39])([H:40])[C:4]([H:5])([H:6])[C:3]([H:41])([H:42])[O:2][C:1]([H:43])([H:44])[H:45])[H:27] | [
5.973412036895752,
2.487860918045044,
-0.9159860014915466,
5.830193996429443,
1.1219340562820435,
-1.2002270221710205,
5.895492076873779,
0.31134700775146484,
-0.04735599830746651,
5.56126594543457,
-1.127761960029602,
-0.43265199661254883,
6.276672840118408,
-1.4642159938812256,
-1.1830... | [
-706333.9375
] | [
0.3504883944988251,
2.506110668182373,
1.090593695640564,
-1.933355450630188,
-6.565124988555908,
-1.978095293045044,
3.0990686416625977,
-5.943695545196533,
1.924704909324646,
-4.517054557800293,
9.96744441986084,
-2.480358123779297,
2.1394975185394287,
-1.155426025390625,
0.28706473112... |
[H+:42].[H:24][C:23]1=[C:22]([C:21](=[C:20]([C:19](=[C:28]([H:35])[H:36])[C-:18]1[C@:13]2([C:11](=[O:12])[N:10]([C:15](=[O:16])[N:14]2[H:17])[C:9]([H:37])([H:38])[C:7](=[O:8])[N:6]([H:39])[C:5]([H:40])([H:41])/[C:4](=[O+:3]\[C:1]([H:2])([H:44])[H:45])/[H:43])[C:30]([H:31])([H:32])[C-:29]([H:33])[H:34])[H:27])[H:26])[H:... | [
3.2960619926452637,
1.8016879558563232,
1.4967600107192993,
3.916588068008423,
2.3100619316101074,
2.2130610942840576,
3.5899500846862793,
2.681382894515991,
0.23025600612163544,
2.8525359630584717,
2.0782461166381836,
-0.9248080253601074,
3.4452240467071533,
0.6375929713249207,
-1.62486... | [
-705992.3125
] | [
-33.73847198486328,
-20.763795852661133,
-81.6501693725586,
-8.899026870727539,
-1.8533694744110107,
16.787065505981445,
-38.001529693603516,
-81.82209777832031,
10.648585319519043,
-49.929080963134766,
-18.867591857910156,
93.43358612060547,
5.379836559295654,
-22.030426025390625,
343.6... |
[H:39][c:35]1[c:36]([n:37][c:32]([n:33][c:34]1[H:40])[N:31]([H:41])[C:29](=[O:30])[c:8]2[c:9]([c:10]([c:11]([c:6]([c:7]2[H:42])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[O:12][C:13]([H:18])([H:19])[C:14]([H:15])([H:16])[H:17])[O:20][C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])[H:28])[H:38] | [
-3.708643913269043,
-3.0382039546966553,
0.4946720004081726,
-3.189333915710449,
-2.2065470218658447,
1.6631159782409668,
-3.96242094039917,
-2.120206117630005,
2.4322030544281006,
-2.306828022003174,
-2.673219919204712,
2.115572929382324,
-2.91818904876709,
-0.8646680116653442,
1.304062... | [
-706337.5
] | [
4.179986000061035,
7.268255233764648,
4.413456439971924,
-3.672677516937256,
-9.855171203613281,
-0.1964881718158722,
3.873579263687134,
-1.3183175325393677,
-1.2244503498077393,
-1.681361436843872,
1.8274900913238525,
0.33178797364234924,
3.680530071258545,
9.325674057006836,
-3.1523878... |
[H+:38].[H:33][C:18]1=[C:19]([C:20](=[C:21]([C:22](=[C-:17]1)[O:23][C:24]([H:28])([H:29])[C:25]([H:26])([H:27])[C:12]2=[C:10]([N:9]([C:14](=[O:15])[N:13]2[H:16])[C:8]([H:34])([H:35])[C:6](=[O:7])/[N+:5](=[C:4](/[H:37])\[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])/[H:36])[O-:11])[H:30])[H:31])[... | [
-7.118072032928467,
-0.3723680078983307,
-0.5855590105056763,
-5.775721073150635,
-0.8996850252151489,
-1.394639015197754,
-4.818052768707275,
-1.5751780271530151,
-0.5053240060806274,
-4.320826053619385,
-0.8659279942512512,
0.6304050087928772,
-3.5429389476776123,
0.08543899655342102,
... | [
-705909.1875
] | [
-48.677635192871094,
-94.86775970458984,
-195.5511932373047,
-127.60675811767578,
-46.510929107666016,
136.9561004638672,
-232.00950622558594,
-68.99881744384766,
103.8736572265625,
-116.12661743164062,
76.58341217041016,
35.503421783447266,
-41.50640869140625,
192.3251953125,
-25.752790... |
[H+:37].[H:13][c:10]1[c:11]([c:6]([c:7]([c:8]([c:9]1[C:14](=[O:15])[C:16]([H:39])([H:40])[C-:17]([H:38])[N:18]([H:19])[C@:20]([H:21])([C:22](=[O:23])[O:24][H:25])[C:26]([H:35])([H:36])[C:27]2=[C:28]([N:29]=[C:30]([N:31]2[H:32])[H:33])[H:34])[H:41])[H:42])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[H:12] | [
-6.803721904754639,
-1.2524410486221313,
1.4913280010223389,
-6.664862155914307,
-0.8715320229530334,
-0.07092799991369247,
-6.930767059326172,
0.2823520004749298,
-0.22943100333213806,
-7.471128940582275,
-1.5071409940719604,
-0.6584600210189819,
-5.540619850158691,
-1.3139560222625732,
... | [
-706007.6875
] | [
-198.1722869873047,
-21.17896270751953,
-166.28182983398438,
-118.38063049316406,
-10.616060256958008,
-24.37547492980957,
18.3857364654541,
-58.8424072265625,
0.3525659441947937,
21.28751564025879,
36.276676177978516,
35.59638977050781,
23.661733627319336,
63.15169906616211,
69.82079315... |
[H:33][C:19]1=[C:20]([C:21](=[O:27])[C:22](=[C:23]2[C:18]1=[C:17]([C:16](=[N+:24]2[H:25])[C:14](=[O:15])[N:13]3[C:35]([C:37]([N:8]([C:9]([C:12]3([H:41])[H:42])([H:10])[H:11])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])([H:38])[H:39])([H:36])[H:40])[H:34])[H:26])[H:32].[H:29][C-:28]([H:30])[H:31] | [
-7.054880142211914,
-0.048507001250982285,
1.6697449684143066,
-6.802882194519043,
-0.32257598638534546,
0.09000799804925919,
-7.4961090087890625,
0.3838840126991272,
-0.5137180089950562,
-7.061738967895508,
-1.407228946685791,
-0.14501899480819702,
-5.639793872833252,
-0.11244600266218185... | [
-705933.875
] | [
-229.66729736328125,
97.11051940917969,
-202.6818084716797,
-159.77871704101562,
-7.03680419921875,
5.186501502990723,
13.30894947052002,
-31.46722984313965,
26.7644100189209,
-6.566106796264648,
31.997783660888672,
12.946549415588379,
22.722034454345703,
41.60934066772461,
10.7480812072... |
[H:39][c:35]1[c:36]([n:37][c:32]([n:33][c:34]1[H:40])[N:31]([H:41])[C:29](=[O:30])[c:8]2[c:9]([c:10]([c:11]([c:6]([c:7]2[H:42])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[O:12][C:13]([H:18])([H:19])[C:14]([H:15])([H:16])[H:17])[O:20][C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])[H:28])[H:38] | [
-4.046154975891113,
-3.4415900707244873,
-0.9798340201377869,
-2.5700669288635254,
-3.0418179035186768,
-0.558106005191803,
-2.359623908996582,
-3.4228971004486084,
0.3837369978427887,
-1.891618013381958,
-3.3645660877227783,
-1.2978910207748413,
-2.704822063446045,
-1.8028090000152588,
... | [
-706032.8125
] | [
-36.881736755371094,
-20.345577239990234,
-16.771896362304688,
-94.27045440673828,
-160.59524536132812,
-38.57018280029297,
12.493919372558594,
-29.97981071472168,
43.11712646484375,
27.47740364074707,
-22.758352279663086,
-21.29514503479004,
34.4654655456543,
260.64801025390625,
45.6550... |
[H:41][c:38]1[c:39]([c:34]([c:35]([c:36]([c:37]1[H:42])[O:43][H:44])[H:45])[C:31]2=[C:32]([C:28](=[N:29][O:30]2)[C:2](=[O:1])[N:3]([H:4])[C:5]([H:26])([H:27])[C:6]([H:24])([H:25])[C:7]([H:22])([H:23])[N:8]3[C:14]([C:13]([O:12][C:10]([C:9]3([H:20])[H:21])([H:11])[H:19])([H:17])[H:18])([H:15])[H:16])[H:33])[H:40] | [
-1.0189969539642334,
-0.2985779941082001,
-0.9930070042610168,
-0.517490029335022,
0.7631629705429077,
-0.6757850050926208,
-1.1884260177612305,
1.9313180446624756,
-0.616972029209137,
-0.6989380121231079,
2.7343640327453613,
-0.25278499722480774,
-2.6147170066833496,
1.9916490316390991,
... | [
-706321.1875
] | [
2.795133113861084,
-6.205357551574707,
0.26289889216423035,
-7.003883361816406,
13.42192268371582,
-0.24540092051029205,
1.3660706281661987,
4.2130608558654785,
0.11094067245721817,
1.1651675701141357,
-0.7616173028945923,
-1.2630997896194458,
-4.04530143737793,
-3.79483962059021,
4.0623... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:18])([H:19])[C:20]([H:40])([H:41])[C:21]([H:38])([H:39])[C:22](=[O:23])[N:24]3[C:31]([C:29]([O:28][C:27]([C:25]3([H:26])[H:37])([H:35])[H:36])([H:30])[H:34])([H:32])[H:33])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
6.6867170333862305,
1.7291890382766724,
-0.008541000075638294,
6.745141983032227,
1.6654579639434814,
1.0827449560165405,
6.096378803253174,
0.5782409906387329,
-0.562915027141571,
4.816219806671143,
0.2721259891986847,
-0.2268819957971573,
4.0220627784729,
1.0121419429779053,
0.64665198... | [
-706328.625
] | [
2.080780267715454,
4.477927207946777,
2.3170740604400635,
-0.37319448590278625,
0.19974562525749207,
-0.9956675171852112,
-4.304940700531006,
-5.978403091430664,
-2.411132335662842,
-4.126593112945557,
-3.5254199504852295,
-0.697247326374054,
8.096219062805176,
3.789045572280884,
-0.9434... |
[H:33][c:20]1[c:21]([c:22]([c:23]2[c:18]([c:19]1[H:34])[C@:13]3([C:11](=[O:12])[N:10]([C:15](=[O:16])[N:14]3[H:17])[C:9]([H:35])([H:36])[C:7](=[O:8])[N:6]([H:37])[C@@:5]([H:42])([C:38]([H:39])([H:40])[H:41])[C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[C:26]([C:25]([O:24]2)([H:29])[H:30])([H:27])[H:28])[H:31])[H:32] | [
-5.741922855377197,
-1.4382610321044922,
-1.2883609533309937,
-5.842860221862793,
-0.738440990447998,
0.06139500066637993,
-6.443717002868652,
-1.342257022857666,
0.7429280281066895,
-6.343400955200195,
0.22585999965667725,
-0.059174999594688416,
-4.469353199005127,
-0.5131679773330688,
... | [
-706403.9375
] | [
-2.683586597442627,
2.5830159187316895,
4.0049943923950195,
7.798917293548584,
-4.817700386047363,
-3.2320940494537354,
-1.4076193571090698,
1.493327021598816,
1.6731176376342773,
-1.6188294887542725,
1.3601640462875366,
2.1849417686462402,
-6.894918441772461,
-1.7250885963439941,
4.9053... |
[H:36][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:35])[C:26](=[C:27]([N:28]2[H:39])[H:40])[C:25]([H:41])([H:42])[C@@:8]([H:24])([C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[N:9]([H:23])[C:10](=[O:11])[C:12]([H:21])([H:22])[N:13]([H:20])[C:14](=[O:15])[C:16]([H:17])([H:18])[H:19])[H:38])[H:37] | [
-0.18533800542354584,
-4.058472156524658,
2.059567928314209,
0.8283100128173828,
-2.9332311153411865,
1.9192759990692139,
1.819046974182129,
-3.3390679359436035,
1.6902960538864136,
0.8721740245819092,
-2.3244309425354004,
2.8245749473571777,
0.4524939954280853,
-2.0241169929504395,
0.88... | [
-706395.375
] | [
3.6994237899780273,
7.582557201385498,
-4.431326866149902,
4.295351982116699,
-10.087021827697754,
5.786828994750977,
-2.601813554763794,
2.730865240097046,
2.156139373779297,
0.7750526070594788,
-1.2222778797149658,
-2.9784622192382812,
-4.362267017364502,
2.9492897987365723,
2.87506580... |
[H:42][c:5]1[c:6]([c:7]([c:8]([c:9]([c:4]1[C:2](=[O:3])[C:1]([H:43])([H:44])[H:45])[H:10])[C:11]([H:25])([H:26])[C:12]2=[C:13]([N:14]=[C:15]([N:16]([C:17]2=[O:18])[H:19])[N:20]([H:21])[H:22])[O:23][H:24])[O:27][C:28]([H:39])([H:40])[C:29]([H:38])([C:30]([H:31])([H:32])[H:33])[C:34]([H:35])([H:36])[H:37])[H:41] | [
5.306615829467773,
1.4069679975509644,
-0.3706749975681305,
5.017973899841309,
0.07730799913406372,
0.16220100224018097,
5.830958843231201,
-0.5039780139923096,
0.7364969849586487,
3.5074479579925537,
-0.35726699233055115,
-0.001825000043027103,
3.0390610694885254,
-1.6079699993133545,
0... | [
-705986.375
] | [
-182.78775024414062,
11.492873191833496,
-121.68621826171875,
-140.06031799316406,
44.89161682128906,
-49.82648468017578,
73.5567398071289,
-77.08580780029297,
58.495208740234375,
-51.50037384033203,
-71.88973999023438,
-12.694372177124023,
30.07451057434082,
100.20501708984375,
71.13467... |
[H+:41].[H:31][c:19]1[c:20]([c:21]2[c:22]([c:23]([c:18]1[C:15]3=[N:16][O:17][C:13](=[N:14]3)[C:12]([H:32])([H:33])[N:8]([C:9]([H:10])([H:11])/[C:4](=[C:3](\[H:42])/[O:2][C:1]([H:43])([H:44])[H:45])/[H:40])[C:7]([H:34])([H:35])[C:6]([H:36])([H:37])[C-:5]([H:38])[H:39])[H:24])[O:25][C:26]([O:27]2)([H:28])[H:29])[H:30] | [
-6.893587112426758,
1.579172968864441,
0.9449309706687927,
-7.1602301597595215,
0.49921199679374695,
0.024980999529361725,
-6.38028621673584,
-0.5666469931602478,
0.15053699910640717,
-5.047076225280762,
-0.5767760276794434,
-0.3979809880256653,
-4.699748992919922,
-1.9369709491729736,
-... | [
-705913.9375
] | [
-180.12509155273438,
-22.128509521484375,
-16.792871475219727,
-34.51996994018555,
75.1952896118164,
6.594897270202637,
-114.29798126220703,
-147.31080627441406,
93.44915008544922,
-44.355018615722656,
32.619873046875,
-82.23825073242188,
-19.774866104125977,
52.6319694519043,
207.245025... |
[H:32][c:19]1[c:20]([c:21]([c:22]2[c:17]([c:18]1[H:33])[C@:12]3([C:10](=[O:11])[N:9]([C:14](=[O:15])[N:13]3[H:16])[C:8]([H:34])([H:35])[C:6](=[O:7])[N:5]([H:36])[C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[C:25]([C:24]([O:23]2)([H:28])[H:29])([H:26])[H:27])[H:30])[H:31] | [
2.9027609825134277,
3.032663106918335,
-1.2063430547714233,
3.34163498878479,
1.8657820224761963,
-0.330828994512558,
4.388305187225342,
0.9984170198440552,
-1.0272209644317627,
4.7581000328063965,
-0.2345229983329773,
-0.19939400255680084,
3.622899055480957,
-1.1179189682006836,
-0.0574... | [
-706402.5
] | [
0.004777673166245222,
-3.627795457839966,
4.847002983093262,
2.661808967590332,
1.179526686668396,
-6.455436706542969,
-3.047194719314575,
-2.6794207096099854,
9.112953186035156,
4.976511478424072,
4.1138811111450195,
-1.897487998008728,
5.228456974029541,
-0.42575836181640625,
-9.622261... |
[H:34][c:31]1[c:32]([c:27]([c:28]([c:29]([c:30]1[H:35])[N+:36](=[O:37])[O-:38])[H:39])[N:26]2[C:24](=[O:25])[C:23]([C@@:22]([C:40]2([H:41])[H:42])([H:45])[C:2](=[O:1])[N:3]([H:4])[C:5]3([C:10]([C:9]([C:8]([C:7]([C:6]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:11])[H:12])[H:21])([H:43])[H:44])[H:33] | [
-1.1870980262756348,
-1.0703140497207642,
-0.6543499827384949,
-1.698794960975647,
-0.6136329770088196,
0.3438839912414551,
-3.023376941680908,
-0.4345859885215759,
0.494484007358551,
-3.3814868927001953,
-0.04948899894952774,
1.3545680046081543,
-3.99098801612854,
-0.7106969952583313,
-... | [
-706321.5625
] | [
4.970005035400391,
-2.771834135055542,
-9.053313255310059,
3.806082248687744,
2.189274549484253,
15.08841609954834,
-8.675457000732422,
1.0857033729553223,
0.6779350638389587,
3.4542765617370605,
0.2625977098941803,
0.238612100481987,
-0.6535106897354126,
-1.075610876083374,
-3.126674413... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:40])([H:41])[C:18]([H:38])([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:25])[C@:26]3([C:27]([C:29]([C:31]([O:33]3)([H:32])[H:34])([H:30])[H:35])([H:28])[H:36])[H:37])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
8.303454399108887,
1.318850040435791,
0.32214099168777466,
9.137128829956055,
1.965574026107788,
0.7034109830856323,
7.167704105377197,
1.7700860500335693,
0.7621480226516724,
5.951056957244873,
0.9836540222167969,
0.357246994972229,
5.9024200439453125,
-0.1893869936466217,
-0.7093830108... | [
-705960.5625
] | [
70.69706726074219,
65.03553009033203,
-105.36113739013672,
-14.686371803283691,
-21.724428176879883,
-10.027734756469727,
-187.95852661132812,
-8.838601112365723,
37.400001525878906,
-27.35223388671875,
0.018365995958447456,
-25.015310287475586,
-322.0133056640625,
185.98597717285156,
23... |
[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:44])[H:45])[H:43])[C:13]2=[N:17][C:16](=[C:18]([H:41])[H:42])[O+:15]=[N:14]2)[H:12].[H:39][C:19](=[C:20]([N:22]([H:23])[C:24]([H:25])([H:26])[C@@:27]1([C:28]([C:30]([C:32]([O:34]1)([H:33])[H:35])([H:31])[H:36])([H:29])[H:37])[H:38])[O-:21])[H:40] | [
-4.602015972137451,
-0.6543099880218506,
-1.8830219507217407,
-5.49784517288208,
-0.4578720033168793,
-2.3530349731445312,
-4.561222076416016,
-0.3268519937992096,
-0.6084210276603699,
-3.54695200920105,
-0.6484969854354858,
0.13961000740528107,
-2.3484179973602295,
-1.1941030025482178,
... | [
-705889.1875
] | [
44.011226654052734,
-57.65763854980469,
-106.0439453125,
-65.55194091796875,
5.756383419036865,
-0.42563268542289734,
-69.26571655273438,
22.242578506469727,
22.471078872680664,
29.021677017211914,
-20.59414291381836,
-37.840824127197266,
-29.233701705932617,
70.37789154052734,
471.70294... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[H:29])[O:30][C:31]([H:32])([H:33])[H:34])[H:35])[C:14]2=[N:13][N:12]([C:17](=[O:18])[C:16](=[C:15]2[H:20])[H:19])[C:11]([H:36])([H:37])[C:9](=[O:10])[N:8]([H:38])[C:7]([H:39])([H:40])[C:4]([H:5])([H:6])[C:3]([H:41])([H:42])[O:2][C:1]([H:43])([H:44])[H:45])[H:27] | [
6.882174015045166,
-0.7006059885025024,
1.9623509645462036,
5.806388854980469,
-0.9849330186843872,
1.1044609546661377,
5.7503252029418945,
-0.18972599506378174,
-0.05835900083184242,
5.2879719734191895,
1.251183032989502,
0.19860699772834778,
5.998653888702393,
1.7527439594268799,
0.856... | [
-706331.375
] | [
0.26473572850227356,
0.7743885517120361,
0.5909218788146973,
-3.621307611465454,
-2.801663398742676,
0.5738021731376648,
0.796444833278656,
6.967339992523193,
-3.805299758911133,
-2.532705068588257,
-9.794807434082031,
5.602897644042969,
1.338239312171936,
1.1049610376358032,
-0.57133096... |
[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:44])[H:45])[H:43])[C-:13]=[N+:17]=[C:16]([C:18]([H:19])([H:20])[C:21]([H:22])([H:23])[C-:24]([H:41])[H:42])[O+:15]=[N-:14])[H:12].[H:34][C:33]1([C:32]([O:31][C:30]([C:28]([N+:27]1=[C:25]=[O:26])([H:29])[H:40])([H:38])[H:39])([H:36])[H:37])[H:35] | [
-5.1069560050964355,
-0.7527989745140076,
-1.6320329904556274,
-4.249699115753174,
-0.5605720281600952,
-2.4866130352020264,
-4.873966217041016,
0.21865500509738922,
-0.6518120169639587,
-3.8226640224456787,
0.07842899858951569,
0.06426499783992767,
-2.767543077468872,
-0.8885530233383179,... | [
-705880.8125
] | [
-35.336551666259766,
-18.375154495239258,
-104.39720153808594,
-50.66889572143555,
-19.118703842163086,
42.08580017089844,
-96.99662017822266,
-30.74323081970215,
-58.6890869140625,
55.72063064575195,
-32.6122932434082,
-10.423315048217773,
28.215774536132812,
333.2635192871094,
391.9939... |
[H:23][c:22]1[c:21]([c:20]2[c:19]([c:18]([c:17]1[N:16]([H:33])[C:14](=[O:15])[N:13]3[C:12]([C:9]([C:8]([C:36]([C:34]3([H:35])[H:39])([H:37])[H:38])([H:42])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])([H:10])[H:11])([H:40])[H:41])[H:32])[N:27]=[C:26]([O:25]2)[C:28]([H:29])([H:30])[H:31])[H:24] | [
-0.2607190012931824,
-4.792107105255127,
0.464942991733551,
-0.030473999679088593,
-3.3338019847869873,
0.003969000186771154,
0.03330099955201149,
-3.106781005859375,
-1.1048619747161865,
0.7562680244445801,
-2.910485029220581,
0.4460110068321228,
-1.2948520183563232,
-2.780363082885742,
... | [
-705965.6875
] | [
-102.49604797363281,
14.027388572692871,
-60.06850814819336,
-123.13505554199219,
-49.71859359741211,
-78.88565826416016,
9.725993156433105,
-26.662580490112305,
21.189956665039062,
64.81535339355469,
47.100746154785156,
52.694942474365234,
-15.57915210723877,
5.971301555633545,
145.9333... |
[H:18][c:10]1[c:11]([c:12]([c:13]2[c:8]([c:9]1[H:19])[C:7](=[N:6][N:5]([C:14]2=[O:15])[C:4]([H:43])([H:44])[C:1]([H:2])([H:3])[H:45])[C:20](=[O:21])[O:22][C:23]([H:24])([H:25])[C:26](=[O:27])[N:28]([H:29])[C:30]([H:31])([H:32])[C:33]([H:42])([C:34]([H:35])([H:36])[H:37])[C:38]([H:39])([H:40])[H:41])[H:16])[H:17] | [
-0.5876979827880859,
-3.2862350940704346,
-1.8885420560836792,
0.00522099994122982,
-2.5440189838409424,
-2.418078899383545,
-0.1237260028719902,
-4.260505199432373,
-2.0116279125213623,
-0.6651219725608826,
-2.935286045074463,
-0.40750399231910706,
-1.2551809549331665,
-1.6212129592895508... | [
-706371.9375
] | [
-0.9954777956008911,
1.430515170097351,
5.4497809410095215,
1.633959412574768,
0.9864537119865417,
-1.604291319847107,
1.2770912647247314,
-2.4729976654052734,
-1.4297658205032349,
1.553219199180603,
-11.115570068359375,
-5.230792999267578,
-10.452280044555664,
-1.534757137298584,
6.2122... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:40])([H:41])[C:18]([H:38])([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:25])[C@:26]3([C:27]([C:29]([C:31]([O:33]3)([H:32])[H:34])([H:30])[H:35])([H:28])[H:36])[H:37])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-6.413273811340332,
-0.8045920133590698,
-0.6497650146484375,
-6.806457996368408,
0.18782399594783783,
-0.40780699253082275,
-5.32114315032959,
-1.142071008682251,
0.171983003616333,
-4.205066204071045,
-0.3698039948940277,
0.12664000689983368,
-3.16103196144104,
-0.7618799805641174,
0.9... | [
-706333.9375
] | [
-4.1927809715271,
1.469710111618042,
-3.3061022758483887,
0.5784612894058228,
-0.7590665817260742,
-0.44019100069999695,
6.670804023742676,
-0.785939633846283,
4.0107102394104,
5.039730072021484,
0.7490226626396179,
1.9151768684387207,
-6.391670227050781,
-1.5056785345077515,
-1.89249563... |
[H:33][C:18]1=[C:19]([C:20](=[C:21]([C:22](=[C-:17]1)[O:23][C:24]([H:28])([H:29])[C:25]([H:26])([H:27])[C:12]2=[N+:13]([C:14](=[O:15])[N:9]([C:10]2=[O:11])[C:8]([H:34])([H:35])[C:6](=[O:7])[N:5]([H:36])[C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[H:16])[H:30])[H:31])[H:32] | [
-1.180799961090088,
-3.688831090927124,
-1.0537949800491333,
-2.023129940032959,
-2.5301311016082764,
-0.8916590213775635,
-2.496951103210449,
-2.3925158977508545,
0.5344489812850952,
-3.524885892868042,
-1.3289669752120972,
0.8111730217933655,
-2.874936103820801,
-0.20923900604248047,
0... | [
-705849.4375
] | [
-243.6165771484375,
-115.17092895507812,
-198.1603240966797,
-97.23094177246094,
-6.282347202301025,
62.673912048339844,
-183.2356719970703,
-111.67617797851562,
-7.819711685180664,
101.36035919189453,
-51.113250732421875,
-35.571800231933594,
175.8092041015625,
175.81703186035156,
128.1... |
[H:28][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[O:20][C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])[O:12][C:13]([H:18])([H:19])[C:14]([H:15])([H:16])[H:17])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[H:42])[C:29](=[O:30])[N:31]([H:41])[c:32]2[c:37]([n:36][c:35]([c:34]([n:33]2)[H:40])[H:39])[H:38] | [
-2.701785087585449,
-3.542083978652954,
-1.263124942779541,
-2.646404981613159,
-3.4742679595947266,
0.2590489983558655,
-3.574193000793457,
-3.0609970092773438,
0.6622970104217529,
-2.492882013320923,
-4.475090026855469,
0.6729350090026855,
-1.520799994468689,
-2.750148057937622,
0.7286... | [
-706334.4375
] | [
3.243194341659546,
2.3641369342803955,
9.779099464416504,
-10.613768577575684,
-9.074671745300293,
-6.8635640144348145,
4.552231788635254,
-3.432778835296631,
-0.4646023213863373,
-1.3187776803970337,
2.947171926498413,
-1.216064214706421,
1.3634806871414185,
7.539754867553711,
4.8892869... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:40])([H:41])[C:18]([H:38])([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:25])[C@:26]3([C:27]([C:29]([C:31]([O:33]3)([H:32])[H:34])([H:30])[H:35])([H:28])[H:36])[H:37])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
7.194921016693115,
0.131740003824234,
1.076835036277771,
8.213029861450195,
0.7110049724578857,
1.0143309831619263,
6.359172821044922,
1.0168260335922241,
0.2870340049266815,
5.002493858337402,
0.4065040051937103,
0.10201500356197357,
4.527785778045654,
-0.9851109981536865,
0.40982401371... | [
-705900.875
] | [
66.61518859863281,
-4.167133808135986,
-142.01136779785156,
-43.21548843383789,
-35.86619567871094,
19.467174530029297,
-89.68115234375,
-63.055450439453125,
-3.3099515438079834,
-29.567245483398438,
-19.962440490722656,
-33.7630729675293,
18.810049057006836,
124.43081665039062,
4.787748... |
[H+:26].[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:43])([H:44])[H:45])[H:42])[O:14][C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([H:39])[C:19]2=[C:20]([N:21]([N:22]=[C:23]2[H:24])[C-:25]([H:27])[C:28]([H:29])([H:30])[C:31]([H:36])([H:37])[C:32](=[O:33])[O:34][H:35])[H:38])[H:13])[C:9]([H:10])([H:11])[H:12] | [
-2.731700897216797,
-1.217039942741394,
-2.7957611083984375,
-3.1860620975494385,
-0.6530129909515381,
-1.6165709495544434,
-2.474669933319092,
0.449209988117218,
-0.9791510105133057,
-3.077146053314209,
0.8638880252838135,
0.19574099779129028,
-4.313265800476074,
0.2557240128517151,
0.5... | [
-705966.625
] | [
-66.79222869873047,
-32.197322845458984,
-153.87045288085938,
-90.3088150024414,
45.75154113769531,
144.21299743652344,
-821.0801391601562,
-434.45208740234375,
201.4537353515625,
-45.44832992553711,
-5.37244987487793,
22.05525779724121,
100.60263061523438,
180.63473510742188,
150.362869... |
[H:18][c:10]1[c:11]([c:12]([c:13]2[c:8]([c:9]1[H:19])[C:7](=[N:6][N:5]([C:14]2=[O:15])[C:4]([H:43])([H:44])[C:1]([H:2])([H:3])[H:45])[C:20](=[O:21])[O:22][C:23]([H:24])([H:25])[C:26](=[O:27])[N:28]([H:29])[C:30]([H:31])([H:32])[C:33]([H:42])([C:34]([H:35])([H:36])[H:37])[C:38]([H:39])([H:40])[H:41])[H:16])[H:17] | [
3.965688943862915,
3.2374069690704346,
-1.0699989795684814,
4.394688129425049,
4.233601093292236,
-1.0108189582824707,
4.622367858886719,
2.6093430519104004,
-1.666586995124817,
3.8186779022216797,
2.6541759967803955,
0.33059900999069214,
3.2140610218048096,
1.3347270488739014,
0.2785080... | [
-706370.0625
] | [
0.08208134770393372,
-2.7742128372192383,
4.6668829917907715,
0.9631392359733582,
2.742863416671753,
-0.9015666842460632,
1.221758484840393,
-0.4356493055820465,
-1.546737551689148,
7.271251678466797,
9.343666076660156,
-3.6328587532043457,
9.271105766296387,
-7.435617446899414,
1.665769... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:21]([H:33])([H:34])[N:14]2[C:12](=[O:13])[C:11](=[C:10]([H:35])[N:9]([H:36])[C:8]([H:37])([H:38])[C:5]([H:6])([H:7])[C:4]([H:39])([H:40])[O:3][C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[C:18](=[O:19])[N:17]([C:15]2=[O:16])[H:20])[H:28])[H:29] | [
-2.6963911056518555,
-3.1207311153411865,
-1.4077379703521729,
-4.145243167877197,
-2.643407106399536,
-1.3221980333328247,
-4.419397830963135,
-1.8412280082702637,
-0.19357900321483612,
-3.898021936416626,
-0.5346980094909668,
-0.2557080090045929,
-4.2904372215271,
0.18349899351596832,
... | [
-706392.9375
] | [
-8.029475212097168,
6.077250957489014,
2.7125608921051025,
2.635706663131714,
-5.2857890129089355,
-3.719586133956909,
-0.8262279033660889,
2.9021806716918945,
5.066744327545166,
0.6190531253814697,
1.480680227279663,
3.4679384231567383,
3.518004894256592,
-0.2650701403617859,
-9.9936571... |
[H:32][c:19]1[c:20]([c:21]([c:22]2[c:17]([c:18]1[H:33])[C@:12]3([C:10](=[O:11])[N:9]([C:14](=[O:15])[N:13]3[H:16])[C:8]([H:34])([H:35])[C:6](=[O:7])[N:5]([H:36])[C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[C:25]([C:24]([O:23]2)([H:28])[H:29])([H:26])[H:27])[H:30])[H:31] | [
7.470324993133545,
-0.6319220066070557,
0.8721280097961426,
6.6356730461120605,
-0.3686929941177368,
-0.37641099095344543,
5.779598236083984,
0.8957650065422058,
-0.2783840000629425,
4.722827911376953,
0.8557990193367004,
0.8281660079956055,
3.753361940383911,
-0.19903099536895752,
0.627... | [
-706400.375
] | [
-2.2676265239715576,
-1.4295060634613037,
-5.458768367767334,
1.2344313859939575,
5.745959758758545,
2.571601152420044,
-2.6027538776397705,
-5.161775588989258,
1.8739268779754639,
4.138505935668945,
7.024454116821289,
-3.480538845062256,
9.322922706604004,
-3.7017621994018555,
2.6165022... |
[H:44][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[C:22]([H:42])([H:43])[N:23]([C:24](=[O:25])[c:26]2[c:31]([n:30][c:29]([c:28]([n:27]2)[H:37])[C:33]([H:34])([H:35])[H:36])[H:32])[C:38]([H:39])([H:40])[H:41])[O:17][C:18]([H:19])([H:20])[H:21])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:45] | [
5.8993239402771,
0.9498339891433716,
0.03717799857258797,
6.773529052734375,
1.34449303150177,
-0.47769999504089355,
5.354014873504639,
1.765388011932373,
0.5163969993591309,
6.218151092529297,
0.23433899879455566,
0.80246901512146,
5.128650188446045,
0.29958799481391907,
-0.958307027816... | [
-706314.0625
] | [
4.913064002990723,
2.5873796939849854,
5.731382369995117,
0.07022669166326523,
-0.33046460151672363,
1.7404165267944336,
0.659937858581543,
-1.3259814977645874,
-1.3349711894989014,
-0.12590573728084564,
0.6192997694015503,
-1.1771657466888428,
-11.883684158325195,
-1.3573298454284668,
-... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:18])([H:19])[C:20]([H:40])([H:41])[C:21]([H:38])([H:39])[C:22](=[O:23])[N+:24](=[C:25]([H:26])[H:37])[C:31]([H:32])([H:33])[C:29]([H:30])([H:34])[O:28][C-:27]([H:35])[H:36])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-5.6719160079956055,
-1.4346890449523926,
-0.6603760123252869,
-6.610905170440674,
-1.65966796875,
-0.5161169767379761,
-5.224911212921143,
-0.2215539962053299,
0.007646999787539244,
-4.070855140686035,
0.15614399313926697,
-0.07689300179481506,
-3.089890956878662,
-0.502131998538971,
-1... | [
-705868.6875
] | [
109.50989532470703,
26.041656494140625,
-101.26935577392578,
-117.87541198730469,
-5.471617698669434,
40.01039505004883,
-208.63853454589844,
-129.55935668945312,
5.09597110748291,
136.17498779296875,
38.22187042236328,
-47.65428924560547,
33.84734344482422,
277.19427490234375,
221.63824... |
[H+:12].[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:44])[H:45])[H:43])[C:13]2=[N:14][O:15][C:16](=[N:17]2)[C:18]([H:41])([H:42])[C:19]([H:39])([H:40])[C:20](=[O:21])[N:22]([H:23])[C:24]([H:25])([H:26])/[C:27](=[O+:34]/[C:32]([H:33])([H:35])[C:30]([H:31])([H:36])[C-:28]([H:29])[H:37])/[H:38] | [
-3.9291880130767822,
-3.543900966644287,
0.7201079726219177,
-4.14975118637085,
-4.580972194671631,
0.791592001914978,
-4.965464115142822,
-2.757388114929199,
0.17678199708461761,
-4.955169200897217,
-1.5519620180130005,
-0.09427300095558167,
-3.8114919662475586,
-0.9645469784736633,
-0.... | [
-705981.9375
] | [
-14.098379135131836,
-12.728591918945312,
-174.07254028320312,
-28.774545669555664,
-17.22889518737793,
-4.528946876525879,
-104.87275695800781,
-168.86892700195312,
52.18003463745117,
-110.63578033447266,
79.38046264648438,
-62.2841682434082,
14.529640197753906,
175.90647888183594,
-4.3... |
[H:42][c:6]1[c:7]([c:8]([c:9]([c:4]([c:5]1[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10])[C:11]2=[C:12]([C:13](=[N:14][O:15]2)[C:16](=[O:17])[N:18]([H:19])[C:20]([H:21])([H:39])[C:22]([H:37])([H:38])[N+:23](=[C:24]([H:35])[H:36])[C:29]([H:30])([H:31])[C:28]([H:32])([H:33])[O:27][C-:25]([H:26])[H:34])[H:40])[H:41] | [
5.327538013458252,
3.43464994430542,
-0.0520160011947155,
4.836297988891602,
3.4203639030456543,
-1.0594940185546875,
6.267093181610107,
2.3916399478912354,
-0.07937099784612656,
5.586664199829102,
1.0396909713745117,
-0.04370100051164627,
6.435245990753174,
-0.18862700462341309,
-0.0766... | [
-705914.25
] | [
-30.972476959228516,
-11.435698509216309,
-49.824588775634766,
-12.842068672180176,
-7.061630725860596,
18.11115837097168,
-35.36529541015625,
-98.3261947631836,
20.271860122680664,
-12.423798561096191,
-5.391294956207275,
-39.75522232055664,
-97.51893615722656,
129.02490234375,
19.10943... |
[H:25][c:24]1[c:23]2[c:22]3[c:21]([c:20]([c:19]1[N:18]([H:45])[C:16](=[O:17])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:15])[C:7]([H:8])([H:9])[C:10]([H:13])([H:14])[O:11][H:12])[H:44])[C:33]([C:32]([C:31]([N:30]3[C:28](=[O:29])[C:27]([C:26]2([H:42])[H:43])([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35] | [
-3.5770230293273926,
-1.8027019500732422,
-0.45333099365234375,
-3.441946029663086,
-0.6064010262489319,
-0.72080397605896,
-4.476898193359375,
0.2888459861278534,
-1.004554033279419,
-4.360846996307373,
1.1527210474014282,
-1.0720009803771973,
-5.983548164367676,
-0.39343100786209106,
-... | [
-706025.375
] | [
0.7453407049179077,
18.988309860229492,
-17.306406021118164,
-219.89947509765625,
-29.994461059570312,
7.329649925231934,
-110.65355682373047,
-332.2825622558594,
3.4799602031707764,
29.10053825378418,
211.63304138183594,
-17.164932250976562,
62.981597900390625,
248.90444946289062,
112.3... |
[H+:42].[H:23][c:22]1[c:21]([c:20]2[c:19]([c:18]([c:17]1[N:16]([H:33])[C:14](=[O:15])[N:13]3[C:12]([C:9]([C:8](=[C:6]([O-:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[C:36]([C:34]3([H:35])[H:39])([H:37])[H:38])([H:10])[H:11])([H:40])[H:41])[H:32])[N:27]=[C:26]([O:25]2)[C:28]([H:29])([H:30])[H:31])[H:24] | [
-7.558537006378174,
-1.7734440565109253,
0.3248699903488159,
-7.048974990844727,
-0.31860798597335815,
0.1642719954252243,
-7.753178119659424,
0.41550499200820923,
0.675590991973877,
-7.0706000328063965,
-0.020780999213457108,
-0.9029210209846497,
-5.920663833618164,
-0.2625980079174042,
... | [
-705967.5625
] | [
-110.724609375,
10.250906944274902,
-55.352970123291016,
-224.3638153076172,
-22.617626190185547,
-68.0243148803711,
17.263872146606445,
-20.958778381347656,
-7.6693830490112305,
0.8749035000801086,
-9.359428405761719,
5.859646797180176,
-82.47848510742188,
115.89158630371094,
325.991577... |
[H:43][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[H:42])[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:18])([H:19])[C:20]([H:21])([H:41])[C:22]([H:39])([H:40])[C:23](=[O:24])[N:25]3[C:32]([C:30]([O:29][C:28]([C:26]3([H:27])[H:38])([H:36])[H:37])([H:31])[H:35])([H:33])[H:34])[O:5][C:1]([H:2])([H:3])[H:4])[H:45])[H:44] | [
3.596057891845703,
3.2582919597625732,
0.6186749935150146,
4.03254508972168,
3.678813934326172,
-0.293179988861084,
2.699167013168335,
3.81742000579834,
0.8791790008544922,
4.319427013397217,
3.3332700729370117,
1.4370800256729126,
3.1659390926361084,
1.9319829940795898,
0.42517200112342... | [
-706324.3125
] | [
2.2127089500427246,
5.508155345916748,
0.7062619924545288,
-0.25765281915664673,
-0.862023115158081,
1.0171095132827759,
1.9990061521530151,
0.013449582271277905,
-0.3258304297924042,
-0.6147948503494263,
-0.43295276165008545,
-1.0995620489120483,
3.0079345703125,
-5.55212926864624,
-1.5... |
[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:44])[H:45])[H:43])[C:13]2=[N:14][O:15][C:16](=[N:17]2)[C:18]([H:41])([H:42])[C:19]([H:39])([H:40])[C:20](=[O:21])[N:22]([H:23])[C:24]([H:25])([H:26])[C@@:27]3([C:28]([C:30]([C:32]([O:34]3)([H:33])[H:35])([H:31])[H:36])([H:29])[H:37])[H:38])[H:12] | [
-5.940245151519775,
-1.716920018196106,
0.895235002040863,
-6.931177139282227,
-2.0347230434417725,
1.2156380414962769,
-6.0232648849487305,
-0.3207339942455292,
0.7320650219917297,
-4.907430171966553,
0.3520120084285736,
0.34315401315689087,
-3.6800920963287354,
-0.23796199262142181,
0.... | [
-706338.75
] | [
0.26653462648391724,
-5.153757095336914,
0.5772375464439392,
2.12296462059021,
-0.6285586953163147,
-0.5349321961402893,
0.7102878093719482,
7.286890506744385,
-1.138582706451416,
1.529011845588684,
5.385045528411865,
-1.130150318145752,
-1.3923554420471191,
-2.0579545497894287,
0.746488... |
[H:42][c:5]1[c:6]([c:7]([c:8]([c:9]([c:4]1[C:2](=[O:3])[C:1]([H:43])([H:44])[H:45])[H:10])[C:11]([H:25])([H:26])[C:12]2=[C:13]([N:14]=[C:15]([N:16]([C:17]2=[O:18])[H:19])[N:20]([H:21])[H:22])[O:23][H:24])[O:27][C:28]([H:39])([H:40])[C:29]([H:38])([C:30]([H:31])([H:32])[H:33])[C:34]([H:35])([H:36])[H:37])[H:41] | [
1.2775440216064453,
4.32393217086792,
0.308463990688324,
0.004660000093281269,
3.9687509536743164,
-0.428272008895874,
-0.5524529814720154,
4.7779011726379395,
-1.1426030397415161,
-0.5212860107421875,
2.6045730113983154,
-0.23763400316238403,
-1.7225279808044434,
2.262511968612671,
-0.8... | [
-706384
] | [
-2.3779566287994385,
6.264811038970947,
-3.9206337928771973,
6.1742939949035645,
6.41595458984375,
1.3838127851486206,
0.9167380928993225,
-1.1779447793960571,
1.3395414352416992,
-9.75539493560791,
-10.056073188781738,
-2.9586756229400635,
5.60355806350708,
3.203605890274048,
2.21373581... |
[H:23][c:22]1[c:21]([c:20]([c:19]([c:18]2[c:17]1[C@:12]3([C:10](=[O:11])[N:9]([C:14](=[O:15])[N:13]3[H:16])[C:8]([H:40])([H:41])[C:6](=[O:7])[N:5]([H:42])[C:4]([H:43])([H:44])[C:1]([H:2])([H:3])[H:45])[C:33]([C:32]([C:31]2([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:30])[O:25][C:26]([H:27])([H:28])[H:29])[H:24] | [
0.6662750244140625,
3.1842849254608154,
-1.4451340436935425,
0.35924598574638367,
4.207699775695801,
-1.642846941947937,
0.18943999707698822,
2.844254970550537,
-0.5292360186576843,
2.1835620403289795,
3.108696937561035,
-1.3133820295333862,
2.6233038902282715,
1.748391032218933,
-1.0953... | [
-706401.0625
] | [
6.319638729095459,
0.15497376024723053,
0.7551948428153992,
-2.131037712097168,
2.568272590637207,
-1.002156376838684,
-1.5901859998703003,
-0.543340802192688,
1.4404844045639038,
-2.0385780334472656,
5.157862663269043,
1.3380863666534424,
-3.94050931930542,
3.345468044281006,
-10.482836... |
[H+:43].[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:44])[H:45])[C:13]2=[N+:17]=[C:16]([O+:15]=[N:14]2)[C:18]([H:19])([H:20])[C:21]([H:22])([H:23])[C-:24]([H:41])[H:42])[H:12].[H:34][C:33]1([C:32]([O:31][C:30]([C:28]([N:27]1[C-:25]=[O:26])([H:29])[H:40])([H:38])[H:39])([H:36])[H:37])[H:35] | [
5.350831031799316,
1.141890048980713,
1.4928619861602783,
5.532045841217041,
1.8110860586166382,
0.5496230125427246,
4.155607223510742,
0.7199440002441406,
1.5144319534301758,
3.5301969051361084,
-0.12905800342559814,
0.4898349940776825,
2.190825939178467,
-0.7158070206642151,
0.54232102... | [
-705874.625
] | [
45.033531188964844,
67.02445983886719,
-176.17874145507812,
-2.7298951148986816,
1.9295477867126465,
38.22742462158203,
-250.52589416503906,
-110.71959686279297,
-30.7468204498291,
-28.93962287902832,
-6.493391036987305,
-13.104605674743652,
82.98016357421875,
210.4282989501953,
313.2665... |
[H:43][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[H:42])[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:18])([H:19])[C:20]([H:21])([H:41])[C:22]([H:39])([H:40])[C:23](=[O:24])[N:25]3[C:32]([C:30]([O:29][C:28]([C:26]3([H:27])[H:38])([H:36])[H:37])([H:31])[H:35])([H:33])[H:34])[O:5][C:1]([H:2])([H:3])[H:4])[H:45])[H:44] | [
-2.0787711143493652,
-2.245910882949829,
-1.6574599742889404,
-1.645442008972168,
-1.4371529817581177,
-2.391235113143921,
-1.302361011505127,
-3.0055630207061768,
-1.8897329568862915,
-3.0951619148254395,
-2.5689380168914795,
-2.0431089401245117,
-2.0283520221710205,
-2.061880111694336,
... | [
-705939.875
] | [
3.062610626220703,
-66.6867904663086,
-452.7233581542969,
-26.375049591064453,
-12.695323944091797,
20.091596603393555,
-13.20810604095459,
-12.05543041229248,
-8.823273658752441,
14.684003829956055,
-0.021964963525533676,
-7.809680938720703,
-35.63436508178711,
156.04751586914062,
482.9... |
[H+:38].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[H:29])[O:30][C:31]([H:32])([H:33])[H:34])[H:35])[C:14]2=[N:13][N:12]([C:17](=[O:18])[C:16](=[C:15]2[H:20])[H:19])[C:11]([H:36])([H:37])[C:9](=[O:10])[N-:8][C:7]([H:39])([H:40])[C:4]([H:5])([H:6])[C:3]([H:41])([H:42])[O:2][C:1]([H:43])([H:44])[H:45])[H:27] | [
-4.897801876068115,
-1.3747949600219727,
1.80239999294281,
-5.091753959655762,
-0.09624700248241425,
1.2275969982147217,
-5.4396867752075195,
0.001496999990195036,
-0.16896100342273712,
-5.682164192199707,
1.3291469812393188,
-0.6276159882545471,
-6.3669819831848145,
1.2363749742507935,
... | [
-705844.5625
] | [
-92.26704406738281,
-38.72671127319336,
-122.52462005615234,
-15.071866989135742,
56.76448440551758,
41.273319244384766,
-460.5914001464844,
225.94097900390625,
318.8216857910156,
-197.6505126953125,
-34.11849594116211,
31.947538375854492,
38.258792877197266,
16.351871490478516,
57.36179... |
[H+:19].[H:34][c:31]1[c:32]([c:27]([c:28]([c:29]([c:30]1[H:35])[N+:36](=[O:37])[O-:38])[H:39])[N:26]2[C:24](=[O:25])[C:23]([C-:22]([C:40]2([H:41])[H:42])[H:45])([H:43])[H:44])[H:33].[H:20][C-:6]1[C@:5]([C:10]([C:9]([C:8]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:11])[H:12])([H:21])[N+:3](=[C:2]=[O:1])[H:4] | [
2.014738082885742,
1.7550170421600342,
-0.8557289838790894,
2.3764710426330566,
0.9715890288352966,
-0.04776899889111519,
3.5729730129241943,
0.4704819917678833,
0.0830020010471344,
3.6111490726470947,
-0.2879970073699951,
0.8517109751701355,
4.540447235107422,
0.3638780117034912,
-0.972... | [
-705915.125
] | [
-8.790382385253906,
38.018733978271484,
-62.352195739746094,
-101.69290924072266,
19.780258178710938,
68.87322998046875,
-30.34198570251465,
-114.55121612548828,
77.963134765625,
0.49218806624412537,
40.01777267456055,
-39.12387466430664,
-12.715904235839844,
247.97381591796875,
113.1052... |
[H:12][c:9]1[c:8]([c:7]([c:6]([c:5]([c:10]1[H:11])[O:4][C:1]([H:2])([H:3])[H:45])[H:44])[C:14]([H:42])([H:43])[N:15]([C:16]([H:17])([H:18])[H:19])[C:20]([H:40])([H:41])[C:21](=[O:22])[N:23]([H:39])[C:24](=[O:25])[N:26]([H:27])[C:28]([H:37])([H:38])[C:29]2=[C:30]([C:31](=[C:32]([O:33]2)[H:34])[H:35])[H:36])[H:13] | [
-1.0299960374832153,
-2.4024500846862793,
1.8167799711227417,
-0.4349049925804138,
-3.3186240196228027,
1.8949439525604248,
-1.9905320405960083,
-2.55893611907959,
2.304502010345459,
-1.330482006072998,
-2.0950610637664795,
0.4740949869155884,
-0.316989004611969,
-1.6847310066223145,
-0.... | [
-706356.3125
] | [
2.0444858074188232,
-0.49256160855293274,
5.469666004180908,
-0.4095233082771301,
0.6895122528076172,
-0.03161754459142685,
1.3425545692443848,
-0.48590439558029175,
0.3400863707065582,
0.6298938989639282,
2.062058687210083,
-8.10984992980957,
-0.1332661211490631,
1.7369681596755981,
-3.... |
[H+:45].[H:32][c:31]1[c:26]([n:27][c:28]([c:29]([n:30]1)[C:33]([H:34])([H:35])[H:36])[H:37])[C:24](=[O:25])[N:23]([C:38]([H:39])([H:40])[H:41])[C:22]([H:42])([H:43])[C:9]2=[C:10]([C:11](=[C:6]([C-:7]=[C:8]2[H:44])[O:5][C:1]([H:2])([H:3])[H:4])[O:12][C:13]([H:14])([H:15])[H:16])[O:17][C:18]([H:19])([H:20])[H:21] | [
4.183095932006836,
3.5144200325012207,
-0.5813639760017395,
5.261627197265625,
3.9886300563812256,
-0.6779549717903137,
3.8223021030426025,
3.7237019538879395,
-1.6748919486999512,
3.559459924697876,
3.9503331184387207,
0.07177100330591202,
4.41338586807251,
1.986245036125183,
-0.5251489... | [
-705895.5625
] | [
104.43618774414062,
-57.313690185546875,
-144.2279052734375,
-49.73924255371094,
-26.5960693359375,
22.450740814208984,
3.123384952545166,
-9.318479537963867,
46.61540222167969,
-46.48419189453125,
23.621187210083008,
64.66704559326172,
-41.80226516723633,
87.88368225097656,
9.7517957687... |
[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:44])[H:45])[H:43])[C:13]2=[N:14][O:15][C:16](=[N:17]2)[C:18]([H:41])([H:42])[C:19]([H:39])([H:40])[C:20](=[O:21])[N:22]([H:23])[C:24]([H:25])([H:26])[C@@:27]3([C:28]([C:30]([C:32]([O:34]3)([H:33])[H:35])([H:31])[H:36])([H:29])[H:37])[H:38])[H:12] | [
4.1527299880981445,
3.040739059448242,
0.14264099299907684,
4.7863311767578125,
2.8472108840942383,
1.014143943786621,
3.0299150943756104,
2.193758010864258,
0.11966100335121155,
3.2252390384674072,
0.8495180010795593,
0.07380799949169159,
2.068389892578125,
0.0701109990477562,
0.0953489... | [
-706338.375
] | [
4.487464427947998,
3.054788827896118,
-0.19921675324440002,
-0.46331924200057983,
-0.17453743517398834,
-0.8892555236816406,
-6.066247940063477,
-4.445529460906982,
0.38676026463508606,
1.203169584274292,
-4.93244743347168,
-0.5292853116989136,
1.952409267425537,
-1.602433204650879,
-0.3... |
[H:32][c:19]1[c:20]([c:21]([c:22]2[c:17]([c:18]1[H:33])[C@:12]3([C:10](=[O:11])[N:9]([C:14](=[O:15])[N:13]3[H:16])[C:8]([H:34])([H:35])[C:6](=[O:7])[N:5]([H:36])[C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[C:25]([C:24]([O:23]2)([H:28])[H:29])([H:26])[H:27])[H:30])[H:31] | [
-7.216643810272217,
-0.4363490045070648,
1.1203440427780151,
-5.832229137420654,
-1.243873953819275,
1.2450239658355713,
-5.076084136962891,
-1.4434829950332642,
-0.07782299816608429,
-4.6759867668151855,
-0.3231959939002991,
-0.8144239783287048,
-3.7423079013824463,
0.28050199151039124,
... | [
-705843.625
] | [
-51.115325927734375,
-24.073938369750977,
-78.64277648925781,
-90.3919906616211,
28.472042083740234,
103.66632080078125,
-288.6159362792969,
29.376441955566406,
-28.32555389404297,
-336.70111083984375,
157.66213989257812,
254.66323852539062,
-77.66041564941406,
249.2398681640625,
286.761... |
[H:44][c:20]1[c:21]2[c:22]([c:23]([c:24]([c:19]1[N:18]([H:45])[C:16](=[O:17])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:15])[C:7]([H:8])([H:9])[C:10]([H:13])([H:14])[O:11][H:12])[H:25])[C:26]([H:42])([H:43])[C-:27]([H:40])[H:41])[N+:30](=[C:28]=[O:29])[C:31]([C:32]([C:33]2([H:34])[H:35])([H:36])[H:37])([H:38])[H:39] | [
-3.425534963607788,
-1.7890039682388306,
0.6611809730529785,
-3.2820188999176025,
-0.589260995388031,
0.7317919731140137,
-4.305263042449951,
0.30862700939178467,
1.0002110004425049,
-4.195929050445557,
1.1742290258407593,
1.0676020383834839,
-5.80610990524292,
-0.40138399600982666,
0.97... | [
-705959.6875
] | [
2.5382192134857178,
-12.06100082397461,
-12.964075088500977,
-219.2941436767578,
-16.919757843017578,
50.19565963745117,
-121.73106384277344,
-319.9021911621094,
-45.9117317199707,
22.923389434814453,
212.5908203125,
14.56195068359375,
32.18795394897461,
151.94296264648438,
152.863311767... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.