smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-10.152583122253418,
-0.15227800607681274,
-0.3925360143184662,
-8.871386528015137,
-0.5633130073547363,
-0.8043000102043152,
-7.826674938201904,
-0.17482200264930725,
0.05355700105428696,
-7.515535831451416,
1.3315860033035278,
-0.0016540000215172768,
-6.2264628410339355,
1.63939797878265... | [
-869671.8125
] | [
-0.7389657497406006,
0.9175218939781189,
0.09494631737470627,
1.9789906740188599,
-1.3321430683135986,
-2.938359022140503,
3.003645658493042,
2.41383957862854,
-0.8655663728713989,
-3.7156729698181152,
-5.071119785308838,
2.544882297515869,
-9.703953742980957,
3.414846897125244,
-4.18040... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-6.344151973724365,
-3.3958330154418945,
-2.0923099517822266,
-6.540846824645996,
-2.0838980674743652,
-1.6336380243301392,
-7.808572769165039,
-1.8920190334320068,
-1.0413910150527954,
-7.90391206741333,
-0.4781860113143921,
-0.469074010848999,
-7.061470985412598,
-0.3580850064754486,
0... | [
-869671.125
] | [
-0.25040391087532043,
-2.49649715423584,
-0.6646467447280884,
-0.05190931633114815,
5.711299419403076,
2.750811815261841,
-5.304089546203613,
0.8949759006500244,
-0.5427752137184143,
3.3212902545928955,
-8.620992660522461,
1.525539755821228,
-5.77061653137207,
1.523335337638855,
-6.80310... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.65637493133545,
-2.7818291187286377,
0.46945300698280334,
-8.004437446594238,
-1.6120829582214355,
-0.14453700184822083,
-8.712390899658203,
-0.3553749918937683,
0.21012799441814423,
-8.094483375549316,
0.7674869894981384,
-0.30278798937797546,
-6.908994197845459,
0.9507290124893188,
... | [
-869184.75
] | [
-33.222633361816406,
35.1474494934082,
3.3712191581726074,
-30.87259292602539,
-9.118175506591797,
14.041182518005371,
-150.77552795410156,
-180.59461975097656,
81.13005828857422,
-42.59619140625,
95.09927368164062,
101.20740509033203,
-150.60635375976562,
247.52157592773438,
224.8538360... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-5.137599945068359,
-1.5126960277557373,
3.256525993347168,
-5.403965950012207,
-1.802024006843567,
1.9094070196151733,
-6.777178764343262,
-1.9964580535888672,
1.6509859561920166,
-6.996246814727783,
-2.238508939743042,
0.15792900323867798,
-6.837904930114746,
-0.9458029866218567,
-0.63... | [
-869675.75
] | [
-0.05607984960079193,
0.6164550185203552,
3.1435251235961914,
-0.23252171277999878,
-0.8863372206687927,
-7.500646591186523,
-5.198280334472656,
-3.5959110260009766,
-0.19782103598117828,
1.859555959701538,
5.8731369972229,
7.164455413818359,
-3.158186435699463,
-10.707220077514648,
0.79... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.905522346496582,
-3.4439499378204346,
1.5196449756622314,
-8.63789176940918,
-3.1461679935455322,
0.9976879954338074,
-8.543169021606445,
-1.824821949005127,
0.5123729705810547,
-7.135096073150635,
-1.6157350540161133,
-0.033548999577760696,
-6.9751482009887695,
-0.19961200654506683,
... | [
-869675.25
] | [
-1.7713818550109863,
0.3961341977119446,
0.49764758348464966,
8.004597663879395,
0.10793698579072952,
-2.8081486225128174,
0.6531383991241455,
4.519595623016357,
-1.4357802867889404,
-12.382795333862305,
0.6885659694671631,
4.185535430908203,
2.2960636615753174,
-9.97556209564209,
-0.617... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-6.9835991859436035,
-2.7918589115142822,
1.4013069868087769,
-8.032864570617676,
-2.825270891189575,
0.46525898575782776,
-8.603702545166016,
-1.5691020488739014,
0.18754899501800537,
-7.678290843963623,
-0.6543499827384949,
-0.6311569809913635,
-6.8171000480651855,
0.2247440069913864,
... | [
-869672.625
] | [
0.5405256748199463,
-0.4887290298938751,
2.824404001235962,
-0.9713889956474304,
-3.6922104358673096,
-2.749263286590576,
-2.5364902019500732,
5.257261753082275,
-2.4882307052612305,
-4.701870441436768,
-6.028506755828857,
11.91253662109375,
-2.8115010261535645,
0.6930424571037292,
-8.79... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-1.544273018836975,
-0.16875000298023224,
-2.501039981842041,
-2.85986590385437,
-0.4159510135650635,
-2.0671379566192627,
-3.369494915008545,
-1.638738989830017,
-2.5521130561828613,
-4.76019811630249,
-1.884840965270996,
-1.9641400575637817,
-4.610097885131836,
-2.130866050720215,
-0.4... | [
-869675.0625
] | [
4.372418403625488,
0.8772122859954834,
-0.7822932600975037,
-9.135519981384277,
-2.213366985321045,
2.7457637786865234,
-1.9170836210250854,
-3.3059113025665283,
-4.0880208015441895,
10.636154174804688,
1.7956520318984985,
1.1682863235473633,
-7.821150302886963,
-0.6459677219390869,
-8.1... |
[H+:57].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38](=[C:40]([H:55])[H:56])[H:39])[H:59])[H:60])[O:20][C:13]2([C:10]([C:8]([N:7]([C:15]([C:14]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1... | [
-9.244173049926758,
3.5775179862976074,
0.4497720003128052,
-8.420443534851074,
2.7104299068450928,
-0.4831089973449707,
-8.233626365661621,
1.5230549573898315,
0.03680500015616417,
-7.63603401184082,
0.5316219925880432,
-1.0081349611282349,
-7.217710971832275,
-0.9326480031013489,
-0.52... | [
-869084.5
] | [
-59.272674560546875,
-0.5777047276496887,
-116.63302612304688,
-33.99668884277344,
97.16947174072266,
21.461278915405273,
-61.22634506225586,
-157.07467651367188,
60.57866668701172,
-25.90645980834961,
-12.253030776977539,
-36.58994674682617,
7.0835041999816895,
92.93435668945312,
99.241... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
1.1808539628982544,
1.6942449808120728,
0.9250630140304565,
1.1835440397262573,
2.778709888458252,
-0.04267299920320511,
2.276705026626587,
3.7704179286956787,
-0.025614000856876373,
3.4364240169525146,
3.089984893798828,
-0.7054929733276367,
4.264100074768066,
2.1656010150909424,
0.1553... | [
-869050.1875
] | [
-48.404090881347656,
38.41684341430664,
26.564102172851562,
-21.375316619873047,
-20.114479064941406,
3.6739141941070557,
16.44498062133789,
-169.03900146484375,
123.51737213134766,
20.063430786132812,
26.63969612121582,
-12.250088691711426,
-159.2423553466797,
266.2221374511719,
274.655... |
[H+:22].[H:33][C-:7]\1[C:8](=[C:9]([C:4](=[C:5](/[C:6]1=[C:34](/[N+:36](=[C:38](\[H:66])/[C:59]([H:60])([H:61])[C:54]([C:55]([H:56])([H:57])[H:58])([C:62]([H:63])([H:64])[H:65])[C:51]([H:52])([H:53])[C:42](=[C:39]([H:40])[H:41])[C:43]([H:44])([H:45])[H:46])/[H:37])\[O-:35])[H:67])[O:3][C:1]([H:2])([H:68])[H:69])[O:10][... | [
-3.1747848987579346,
-3.5476109981536865,
0.7874109745025635,
-3.5557620525360107,
-2.8660759925842285,
1.3937360048294067,
-1.675246000289917,
-3.237795114517212,
0.6100130081176758,
-1.2602750062942505,
-2.1359899044036865,
0.3265869915485382,
0.06721699982881546,
-2.162480115890503,
0... | [
-869207.75
] | [
44.23660659790039,
30.117462158203125,
-142.79592895507812,
-37.054927825927734,
74.48925018310547,
61.44453048706055,
-189.88430786132812,
-216.70736694335938,
47.25648498535156,
7.974286079406738,
162.83926391601562,
-75.49152374267578,
63.1311149597168,
53.98335647583008,
46.428279876... |
[H+:36].[H+:61].[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60](=[N+:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C-:38]([C:16]3=[C:15]([C@@:14]([C:34](=[C:18]([O:17]3)[H:37])[H:35])([H:69])[C:5]([C:1]([H:2])([H:3])[H:4])([C:6]([H:7])([H:8])[H:9])[C:10]([H:11... | [
5.410111904144287,
0.5618879795074463,
-0.8491759896278381,
5.2261881828308105,
1.1908999681472778,
-0.10777299851179123,
6.432363033294678,
1.039322018623352,
-1.407107949256897,
4.623134136199951,
0.567762017250061,
-1.7045190334320068,
5.599081039428711,
-1.04988694190979,
-0.60790902... | [
-868954.375
] | [
63.33588790893555,
-80.38509368896484,
-186.8223876953125,
-28.171350479125977,
47.66802978515625,
80.9012680053711,
-56.77843475341797,
-33.84168243408203,
31.88337516784668,
22.93638038635254,
16.425703048706055,
35.611087799072266,
-34.451202392578125,
195.90565490722656,
235.12745666... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-6.134220123291016,
-2.022402048110962,
-3.401153087615967,
-6.115819931030273,
-1.0376219749450684,
-2.4017300605773926,
-7.359178066253662,
-0.8911330103874207,
-1.7509609460830688,
-7.230177879333496,
0.11112900078296661,
-0.6043649911880493,
-6.523108959197998,
-0.5122470259666443,
0... | [
-869675.0625
] | [
-0.72325599193573,
-1.6773841381072998,
-1.7766504287719727,
0.685147225856781,
3.8066787719726562,
5.070476055145264,
-4.561680316925049,
2.2803432941436768,
-0.3838609457015991,
0.985595166683197,
-8.16649341583252,
-2.1549272537231445,
-5.84350061416626,
4.307085990905762,
-7.05504560... |
[H+:37].[H+:52].[H:58]/[C-:36]=[N+:31](/[C:29](=[C:24]/1\[C-:23]([C:22](=[C:21]([C:26](=[C:25]1[H:28])[H:27])[O:20][C:13]2([C:10]([C:8]([N:7]([C:15]([C:14]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:68])[H:69])([H:9])[H:62])([H:11])[H:12])[H:61])[H:60])[H:... | [
-6.095509052276611,
-1.6518069505691528,
2.155487060546875,
-6.102293968200684,
-2.4828128814697266,
0.9289690256118774,
-7.374707221984863,
-2.375330924987793,
0.30706700682640076,
-7.583546161651611,
-1.567525029182434,
-0.9148610234260559,
-7.224585056304932,
-0.2820949852466583,
-0.7... | [
-869062.6875
] | [
-21.193599700927734,
-89.61639404296875,
26.35910415649414,
-17.047033309936523,
37.07967758178711,
16.108125686645508,
-82.84309387207031,
-138.54701232910156,
64.2903823852539,
-167.26473999023438,
27.286909103393555,
151.0376434326172,
-175.32666015625,
201.15032958984375,
145.8640289... |
[H+:37].[H:58]/[C-:36]=[N+:31](/[C:29](=[O:30])[c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:59])[H:60])[O:20][C@@:13]([H:61])([C:10]([H:11])([H:12])[C+:8]([H:9])[H:62])[C:14]([H:18])([H:19])[C:15]([H:16])([H:17])/[N:7]=[C:5](/[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:68])[H:69])\[O-:6])[H:27])[H:2... | [
-0.29628899693489075,
-1.3460240364074707,
-1.3830870389938354,
-1.585049033164978,
-1.5309289693832397,
-1.3616939783096313,
-1.9346569776535034,
-2.7735660076141357,
-1.1379719972610474,
-3.555159091949463,
-3.0068490505218506,
-0.9734399914741516,
-3.980195999145508,
-2.453721046447754,... | [
-869032.75
] | [
37.551536560058594,
-14.52389907836914,
28.175168991088867,
-133.8213653564453,
23.946727752685547,
-17.677040100097656,
-74.58605194091797,
-146.0684814453125,
27.2987060546875,
33.26349639892578,
15.588351249694824,
-84.63896942138672,
-56.330345153808594,
94.54156494140625,
348.726776... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
-5.039093017578125,
0.5579559803009033,
0.9532920122146606,
-4.749699115753174,
1.130174994468689,
0.07878299802541733,
-5.920903205871582,
1.0165870189666748,
1.395933985710144,
-4.229172229766846,
0.6022769808769226,
1.6770379543304443,
-5.3455491065979,
-0.8868839740753174,
0.56214398... | [
-869656.5625
] | [
-2.1183922290802,
-3.081829071044922,
-2.1369383335113525,
-0.08097497373819351,
2.301926374435425,
0.824184775352478,
-2.7306363582611084,
0.9994751811027527,
2.2129626274108887,
2.377173900604248,
2.044733762741089,
2.3933424949645996,
-2.6662285327911377,
-0.12425388395786285,
1.21621... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.153923034667969,
-3.815237045288086,
0.5116279721260071,
-6.584863185882568,
-2.726867914199829,
-0.16476799547672272,
-5.174999237060547,
-2.7679190635681152,
-0.19160400331020355,
-4.677046775817871,
-1.4253660440444946,
-0.7197620272636414,
-4.51347017288208,
-0.4225910007953644,
0... | [
-869670.25
] | [
-0.035148922353982925,
-2.2794718742370605,
1.309142827987671,
1.1309044361114502,
7.52277135848999,
-2.1622889041900635,
5.68663215637207,
-1.2022340297698975,
-0.9709799289703369,
-4.993978500366211,
-9.481783866882324,
9.796133041381836,
-2.2116618156433105,
-1.6294094324111938,
-8.80... |
[H+:39].[H+:53].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C-:38]([H:57])[C:40]([H:55])([H:56])[C@@:41]2([C-:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])[H:52])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([... | [
7.1631269454956055,
3.8743269443511963,
1.1863329410552979,
6.860339164733887,
2.5210869312286377,
1.1021440029144287,
7.951007843017578,
1.7196099758148193,
1.0911730527877808,
7.331517219543457,
0.16059699654579163,
1.0002720355987549,
6.836516857147217,
-0.31379398703575134,
-0.538478... | [
-869041.75
] | [
-47.09101867675781,
37.199974060058594,
12.593377113342285,
-37.04087829589844,
10.41788387298584,
16.22092628479004,
-112.5473861694336,
-129.04776000976562,
139.93182373046875,
-61.316463470458984,
99.08219146728516,
-57.005741119384766,
-494.8294677734375,
381.4815673828125,
598.21905... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
0.6365110278129578,
2.276170015335083,
0.6381880044937134,
0.3414579927921295,
2.452548027038574,
-0.4012179970741272,
1.4188740253448486,
1.115017056465149,
0.7693020105361938,
0.8948690295219421,
-0.09024400264024734,
0.3624430000782013,
-0.40602800250053406,
-0.22413000464439392,
-0.1... | [
-869688.25
] | [
-2.7205307483673096,
4.250665664672852,
-0.10297077149152756,
-0.2947227656841278,
-0.5214861631393433,
0.815466582775116,
2.335773468017578,
-12.390650749206543,
-0.6099234819412231,
4.947792053222656,
2.4272642135620117,
2.5444540977478027,
-1.5666190385818481,
-0.22417235374450684,
-0... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
6.390440940856934,
3.038547992706299,
-1.318395972251892,
6.753445148468018,
2.052004098892212,
-0.38992300629615784,
7.90528678894043,
1.3327189683914185,
-0.7661250233650208,
8.337299346923828,
0.42198601365089417,
0.3921709954738617,
7.185520172119141,
0.07262399792671204,
1.332079052... | [
-869671.5
] | [
-0.5248550772666931,
1.4555052518844604,
-2.6920876502990723,
2.845630168914795,
-2.784198760986328,
6.722922325134277,
2.238218307495117,
-2.1645750999450684,
-4.473633289337158,
-3.732236623764038,
8.16890811920166,
0.6190365552902222,
11.350728988647461,
-3.3237853050231934,
-2.840639... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.7127838134765625,
-4.492613792419434,
0.7585650086402893,
-6.511361122131348,
-3.765460968017578,
0.6682549715042114,
-6.662875175476074,
-2.3697280883789062,
0.7536619901657104,
-7.30047607421875,
-1.7424310445785522,
-0.4988250136375427,
-7.200884819030762,
-0.2282389998435974,
-0.4... | [
-869672.4375
] | [
-0.9126209020614624,
-0.2986241281032562,
-0.5674698948860168,
3.5508153438568115,
-0.2613063454627991,
-1.0395867824554443,
0.959588885307312,
2.6619250774383545,
-2.755067825317383,
-0.7527188658714294,
-3.0147199630737305,
5.960695266723633,
-4.713788986206055,
-9.351970672607422,
-4.... |
[H+:52].[H:27][C:26]1=[C:25]([C:24](=[C:29]([N+:31](=[C:36]([H:37])[H:58])[C:32]([H:33])([H:34])[H:35])[O-:30])[C:23](=[C:22]([C-:21]1/[O+:20]=[C:13](\[H:61])/[C:10]([H:11])([H:12])[C:8]([H:9])([H:62])[N:7]([C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:68])[H:69])[C:15]([H:16])([H:17])[C-... | [
-10.600208282470703,
-2.216830015182495,
1.1040910482406616,
-9.358036041259766,
-2.0017740726470947,
0.22917300462722778,
-8.551755905151367,
-0.8467339873313904,
0.6916239857673645,
-7.459926128387451,
-0.8080679774284363,
-0.24038800597190857,
-6.593141078948975,
0.17609499394893646,
... | [
-869098.75
] | [
23.48090934753418,
-66.10769653320312,
-44.37652587890625,
-62.438087463378906,
-11.961153030395508,
25.08217430114746,
-67.38243103027344,
-106.09896850585938,
86.45393371582031,
-85.8568115234375,
8.64028263092041,
-75.65483856201172,
-292.9149169921875,
65.1706314086914,
366.336425781... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-5.9302978515625,
-3.0514490604400635,
1.3074870109558105,
-5.9986348152160645,
-2.2445549964904785,
0.09066399931907654,
-7.347095012664795,
-1.8483370542526245,
-0.19603699445724487,
-7.553638935089111,
-1.0233550071716309,
-1.390038013458252,
-7.158590793609619,
0.24295400083065033,
-... | [
-868912.3125
] | [
-231.23924255371094,
41.249027252197266,
-21.886829376220703,
-26.415477752685547,
1.3997039794921875,
18.8106746673584,
-72.89762115478516,
-132.1234893798828,
69.79389953613281,
-161.80162048339844,
27.854429244995117,
147.77268981933594,
-152.8085174560547,
218.17361450195312,
141.745... |
[H+:22].[H+:37].[H+:46].[H:33][C:7]1=[C:8](/[C:9](=[O+:10]\[C@@:11]([H:31])([C:12]([H:29])([H:30])[C-:13]([H:27])[H:28])[C:23]([H:24])([H:25])/[C:21](=[N:14]/[C:15](=[O:16])[C:17]([H:18])([H:19])[H:20])/[H:26])/[C:4](=[O+:3]\[C:1]([H:2])([H:68])[H:69])/[C:5](=[C:6]1[C:34](=[O:35])/[N:36]=[C:38](\[H:66])/[C:39]([H:40])(... | [
-2.2115280628204346,
-3.7043778896331787,
-0.4005480110645294,
-1.8505890369415283,
-4.767483234405518,
-0.5985190272331238,
-0.8671150207519531,
-2.937211036682129,
-0.4787459969520569,
-0.8893839716911316,
-1.7307980060577393,
-0.18330499529838562,
0.3785960078239441,
-1.4403150081634521... | [
-869155.1875
] | [
10.088767051696777,
-15.031303405761719,
-8.563236236572266,
-19.652849197387695,
34.583370208740234,
7.239202499389648,
-135.7577362060547,
-208.35772705078125,
-19.530101776123047,
-63.604286193847656,
111.54705047607422,
-4.133605003356934,
41.67810821533203,
213.29994201660156,
77.05... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.835844993591309,
-1.6698260307312012,
1.104079008102417,
-8.828678131103516,
-0.6928240060806274,
1.0760669708251953,
-9.24711799621582,
0.5115489959716797,
0.471996009349823,
-8.073769569396973,
1.487876057624817,
0.3912059962749481,
-7.103384017944336,
1.0922130346298218,
-0.7144790... | [
-869674.125
] | [
-2.2488503456115723,
-1.2677624225616455,
-0.06931716948747635,
5.054531574249268,
3.843625545501709,
-0.7889907956123352,
-2.5093300342559814,
4.451315879821777,
0.7271051406860352,
-4.0207953453063965,
-6.449496746063232,
-3.589707851409912,
-6.3991241455078125,
3.5423450469970703,
6.1... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
5.383100986480713,
2.781348943710327,
2.296816110610962,
5.737030982971191,
2.388187885284424,
0.9967129826545715,
7.132287979125977,
2.339261054992676,
0.796908974647522,
7.43744421005249,
1.8549259901046753,
-0.6204339861869812,
7.178675174713135,
0.3599889874458313,
-0.755931973457336... | [
-869675.375
] | [
-0.1623934507369995,
0.8799823522567749,
3.0857481956481934,
0.69437175989151,
-2.637429714202881,
-6.997527599334717,
5.569796562194824,
2.7115042209625244,
-1.3578587770462036,
-2.7165048122406006,
-1.718514323234558,
8.906386375427246,
4.289055347442627,
9.494490623474121,
-4.01888847... |
[H+:55].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C-:40]([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:1... | [
5.065823078155518,
3.443044900894165,
-0.18861599266529083,
5.952383995056152,
2.271116018295288,
-0.22876599431037903,
6.519413948059082,
2.0270330905914307,
-1.4979180097579956,
7.415532112121582,
0.7546319961547852,
-1.3040330410003662,
7.092826843261719,
-0.22665899991989136,
-0.1861... | [
-869123
] | [
-12.093799591064453,
-0.7600982189178467,
-18.890911102294922,
-16.846967697143555,
49.27547073364258,
19.06259536743164,
-212.1912841796875,
-302.4798278808594,
118.68675231933594,
-4.3305983543396,
47.22440719604492,
56.026065826416016,
25.668216705322266,
27.979633331298828,
246.41340... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-5.4543609619140625,
-4.132966995239258,
-2.2966620922088623,
-6.1069512367248535,
-3.0980141162872314,
-1.601850986480713,
-6.078358173370361,
-3.2377068996429443,
-0.19785000383853912,
-4.7239580154418945,
-2.8372910022735596,
0.4278559982776642,
-4.843297004699707,
-1.6632570028305054,
... | [
-869667.0625
] | [
0.5207841396331787,
-0.706076979637146,
-0.10717213153839111,
-3.4207534790039062,
2.7897093296051025,
-2.091644763946533,
-0.14315350353717804,
0.27650976181030273,
0.9660552144050598,
-2.9057679176330566,
-1.8434951305389404,
2.67326283454895,
1.8288633823394775,
-9.538043975830078,
-3... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
9.444178581237793,
3.2183759212493896,
1.2980910539627075,
8.1195068359375,
2.8550920486450195,
1.0142170190811157,
8.021681785583496,
1.6027840375900269,
0.372096985578537,
6.5493998527526855,
1.310520052909851,
0.10857799649238586,
6.387560844421387,
-0.015540000051259995,
-0.610791027... | [
-869672.5625
] | [
1.8386735916137695,
-0.28063639998435974,
0.0008798792259767652,
-8.37887954711914,
-0.6422074437141418,
-0.7667637467384338,
-0.650611400604248,
-4.156530380249023,
-2.6201984882354736,
12.925064086914062,
0.5036501884460449,
1.226257562637329,
-3.431774377822876,
7.375364780426025,
2.1... |
[H:60][c:55]1[c:56]([c:57]([c:52]([c:53]([c:54]1[H:61])[H:62])[C:51]([H:63])([H:64])[N:44]2[C:45]([C:48]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@:14]([C:34]([C@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:22])([H:23])[C:24]([H:25])([H:26])[C:27]([H:30])([H:31])[... | [
-5.815834999084473,
-2.6519269943237305,
0.5644109845161438,
-5.523712158203125,
-3.693814992904663,
0.447966992855072,
-6.876381874084473,
-2.569559097290039,
0.3368360102176666,
-5.682388782501221,
-2.360692024230957,
1.602800965309143,
-5.017728805541992,
-1.746217966079712,
-0.380436... | [
-869659.0625
] | [
3.8480093479156494,
3.9528121948242188,
-3.151557683944702,
0.1884068101644516,
-4.057423114776611,
0.4057132601737976,
-2.722885847091675,
-0.021807249635457993,
-0.15717938542366028,
0.0722520723938942,
-0.5453697443008423,
3.2937862873077393,
-2.426815986633301,
-0.7366510033607483,
-... |
[H+:32].[H+:61].[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C-:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])/[C:38](=[C:16]\3/[C:15](=[C:14]([C:34]([C@@:18]([O:17]3)([H:37])/[O+:19]=[C:20](\[H:33])/[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24]... | [
-3.41408109664917,
-0.8180750012397766,
-1.9194329977035522,
-2.413516044616699,
-1.2353919744491577,
-1.5564179420471191,
-3.516490936279297,
-1.2843780517578125,
-2.9419519901275635,
-3.2318708896636963,
0.18863700330257416,
-2.2978219985961914,
-4.619749069213867,
-1.1198070049285889,
... | [
-869023.625
] | [
67.19058990478516,
-43.982398986816406,
-90.76117706298828,
-39.74142837524414,
14.521540641784668,
-1.5582554340362549,
1.987081527709961,
-4.7975592613220215,
12.90777587890625,
-8.76799201965332,
8.944124221801758,
20.539958953857422,
-65.50328826904297,
93.43559265136719,
106.4020156... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-1.491529941558838,
-2.2241709232330322,
-1.638403058052063,
-1.9561840295791626,
-1.8416739702224731,
-0.36679700016975403,
-2.5665619373321533,
-2.8792219161987305,
0.369394987821579,
-4.0491509437561035,
-3.1135289669036865,
0.026110999286174774,
-4.8743767738342285,
-1.9999749660491943... | [
-869671.375
] | [
-0.09313319623470306,
-0.2028607726097107,
0.6498003005981445,
-1.0857270956039429,
3.4048099517822266,
1.447691798210144,
-1.8539552688598633,
-5.851511001586914,
3.4854540824890137,
6.845663070678711,
6.360509395599365,
2.8735692501068115,
-1.832889199256897,
-9.693401336669922,
-5.856... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-10.848012924194336,
-1.1701209545135498,
0.9442369937896729,
-9.768028259277344,
-0.7595829963684082,
0.14988499879837036,
-8.749590873718262,
-1.7319899797439575,
0.05742599815130234,
-7.53670597076416,
-1.0838719606399536,
-0.605010986328125,
-6.605074882507324,
-0.47283700108528137,
... | [
-869672.8125
] | [
-1.3774900436401367,
-1.628769040107727,
1.41181480884552,
5.529408931732178,
4.8779683113098145,
-2.760223865509033,
3.186171770095825,
-4.726010322570801,
-0.9706870317459106,
-8.86332893371582,
-3.7800488471984863,
10.877437591552734,
-4.024926662445068,
0.8159409165382385,
-8.5431861... |
[H+:16].[H+:39].[H+:52].[H:28][C-:25]1[C+:26]([C-:21]([C+:22]([C-:23]([C+:24]1[C-:29]([N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C+:38]([H:57])[C-:40]([H:55])[H:56])[O-:30])[H:59])[H:60])[O:20][C@@:13]([H:61])([C:10]([H:11])([H:12])[C+:8]([H:9])[H:62])[C:14]([H:18])([H:19])[C+:15]([H:17])[N-:7][C-:5]([C... | [
-7.80410623550415,
-2.4490749835968018,
0.9835590124130249,
-8.792576789855957,
-2.045151948928833,
0.10987400263547897,
-9.12442398071289,
-0.586201012134552,
0.2306250035762787,
-8.194063186645508,
0.23687000572681427,
-0.4006980061531067,
-7.153335094451904,
0.5008599758148193,
0.4775... | [
-869031.3125
] | [
-172.14199829101562,
-122.60747528076172,
115.71231842041016,
-40.052330017089844,
44.01942443847656,
-16.285600662231445,
-170.5715789794922,
-133.8572235107422,
76.37109375,
-85.62733459472656,
147.98353576660156,
71.132568359375,
-101.2515640258789,
-9.026287078857422,
296.65277099609... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
7.705665111541748,
4.165596961975098,
-0.12950700521469116,
6.555404186248779,
3.522449016571045,
-0.3105269968509674,
6.504030227661133,
2.34499192237854,
0.25051701068878174,
7.1551079750061035,
1.1450550556182861,
-0.5488899946212769,
6.841341972351074,
-0.37903499603271484,
-0.107611... | [
-869127
] | [
69.97795104980469,
18.35195541381836,
0.9008730053901672,
-75.361572265625,
-1.9027388095855713,
-2.9030749797821045,
-107.18441772460938,
-170.89573669433594,
73.39186096191406,
-7.590652942657471,
-23.098005294799805,
28.563600540161133,
38.04631805419922,
37.27423095703125,
150.911804... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.845582962036133,
-4.109076976776123,
0.668408989906311,
-6.7525529861450195,
-3.636409044265747,
-0.29565998911857605,
-6.8734450340271,
-2.1755480766296387,
-0.6516330242156982,
-6.627019882202148,
-1.3478089570999146,
0.5080360174179077,
-6.489375114440918,
-0.0743269994854927,
-0.1... | [
-869042.25
] | [
8.346744537353516,
-0.2167123556137085,
-7.192211151123047,
-51.566017150878906,
-10.288089752197266,
40.79960632324219,
-187.73367309570312,
-128.91064453125,
113.32430267333984,
-89.0228042602539,
-22.41189956665039,
52.449066162109375,
-358.1685791015625,
58.54680252075195,
192.951095... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
9.788778305053711,
3.4044089317321777,
-0.3389280140399933,
8.587300300598145,
2.7936859130859375,
-0.7280430197715759,
8.310948371887207,
1.6176379919052124,
0.0002579999854788184,
6.996703147888184,
1.0365970134735107,
-0.5096449851989746,
6.659348011016846,
-0.24406300485134125,
0.234... | [
-869675.125
] | [
1.5540966987609863,
0.17655926942825317,
1.0373680591583252,
-7.3719329833984375,
-2.337827205657959,
-3.5354223251342773,
-1.1591578722000122,
-3.9847524166107178,
2.415260076522827,
11.237956047058105,
3.165195941925049,
6.014575481414795,
-0.18091359734535217,
5.493697643280029,
-8.36... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
-0.6010249853134155,
3.610131025314331,
0.3296619951725006,
-0.13387799263000488,
3.668644905090332,
-0.6593469977378845,
-1.5080130100250244,
2.540757894515991,
0.414014995098114,
-1.0401519536972046,
1.274878978729248,
0.227742999792099,
0.2756820023059845,
0.9448500275611877,
-0.03511... | [
-869696
] | [
3.757199287414551,
3.83634090423584,
-0.4051962196826935,
-0.1613890528678894,
-0.3492468297481537,
0.9975209832191467,
-3.3275489807128906,
-9.409308433532715,
-0.5026043057441711,
-5.0562543869018555,
1.1361671686172485,
1.7831926345825195,
-1.7078206539154053,
1.4576159715652466,
0.90... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.891558647155762,
-1.3389899730682373,
-2.3908181190490723,
-7.715839862823486,
-0.6128270030021667,
-2.152981996536255,
-7.9574971199035645,
0.7384480237960815,
-1.8248319625854492,
-6.644021987915039,
1.3442280292510986,
-1.3387720584869385,
-6.464780807495117,
1.1123830080032349,
0.... | [
-869674.0625
] | [
-2.5133631229400635,
-0.4251974821090698,
-0.27748093008995056,
7.13687801361084,
1.7189128398895264,
2.854548692703247,
-0.9359590411186218,
5.491584777832031,
0.04714587330818176,
-12.75173568725586,
-8.257354736328125,
0.9568141102790833,
2.569542646408081,
6.045199394226074,
-7.35092... |
[H+:53].[H:28]/[C-:25]=[C:26](\[H:27])/[C:21](=[O+:20]\[C:13]1([C:10]([C:8]([N:7]([C:15]([C:14]1([H:18])[H:19])([H:16])[H:17])[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:68])[H:69])([H:9])[H:62])([H:11])[H:12])[H:61])/[C:22](=[C:23](/[H:59])\[C-:24]=[C:29](/[N+:31](=[C:36]([H:37])[H:58]... | [
-8.51014232635498,
-0.12763699889183044,
-2.6834700107574463,
-7.871685028076172,
-0.8160510063171387,
-1.6692930459976196,
-7.637638092041016,
0.11827600002288818,
-0.5853480100631714,
-7.143247127532959,
-0.8452669978141785,
0.544281005859375,
-5.795137882232666,
-1.5307689905166626,
0... | [
-868866.6875
] | [
-95.96730041503906,
-68.79402160644531,
103.55056762695312,
10.338154792785645,
27.13347816467285,
21.512311935424805,
-300.6539001464844,
-343.7330017089844,
143.64566040039062,
-20.197612762451172,
46.77822494506836,
10.970787048339844,
-117.2544937133789,
348.7435607910156,
125.110885... |
[H:60][c:55]1[c:56]([c:57]([c:52]([c:53]([c:54]1[H:61])[H:62])[C:51]([H:63])([H:64])[N:44]2[C:45]([C:48]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@:14]([C:34]([C@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:22])([H:23])[C:24]([H:25])([H:26])[C:27]([H:30])([H:31])[... | [
-2.856826066970825,
-2.838762044906616,
-1.812371015548706,
-1.9264349937438965,
-3.0219180583953857,
-1.2808760404586792,
-2.7630579471588135,
-1.9009000062942505,
-2.3538711071014404,
-2.998936891555786,
-3.6342380046844482,
-2.5405468940734863,
-4.03922176361084,
-2.8057820796966553,
... | [
-869660.375
] | [
-3.9342660903930664,
0.4084370732307434,
3.720240831375122,
3.2940685749053955,
-0.806813657283783,
-0.1415633112192154,
1.3835828304290771,
2.571112632751465,
-2.3220937252044678,
-0.10450759530067444,
-1.9976329803466797,
-2.2859866619110107,
-1.8231927156448364,
-1.8301143646240234,
-... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-10.775588035583496,
-0.5147820115089417,
-0.8508039712905884,
-9.641013145446777,
-1.359753966331482,
-1.3982820510864258,
-8.623381614685059,
-1.5161399841308594,
-0.47758299112319946,
-7.758762836456299,
-0.46421098709106445,
-0.28704699873924255,
-6.648314952850342,
-1.0176680088043213... | [
-869118.625
] | [
-5.020963191986084,
-145.1656951904297,
-12.170585632324219,
-69.08501434326172,
61.8706169128418,
0.16183136403560638,
-125.88490295410156,
-200.3719482421875,
47.26762390136719,
-19.733394622802734,
-5.088009357452393,
176.36720275878906,
31.1251163482666,
23.37967300415039,
141.425323... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-10.224555969238281,
-2.7045838832855225,
0.6297230124473572,
-8.880045890808105,
-2.4803199768066406,
0.30292800068855286,
-8.713240623474121,
-1.5395890474319458,
-0.7355539798736572,
-7.228774070739746,
-1.1976779699325562,
-0.8283560276031494,
-6.8851399421691895,
-0.006370999850332737... | [
-869671.5625
] | [
-2.5881218910217285,
0.25467878580093384,
-0.2525419294834137,
7.624135494232178,
1.1858673095703125,
1.3523707389831543,
-0.09645705670118332,
3.033740520477295,
-5.1804728507995605,
-13.416303634643555,
1.1128289699554443,
5.033722400665283,
2.2868096828460693,
-8.283167839050293,
-3.8... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])/[N+:36](=[C:38](/[H:66])\[C:39]([H:40])([H:41])[C:42]([C:43]([H:44])([H:45])[H:46])([C:47]([H:48])([H:49])[H:50])[C:51]([H:52])([H:53])[C:54]([C-:59]([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])/[H:37])[H:67])[O:3][C:1]([H:2])([H:68]... | [
1.6030739545822144,
3.835771083831787,
-0.7091929912567139,
1.1787359714508057,
3.6006219387054443,
-1.7301019430160522,
2.338960886001587,
2.78300404548645,
-0.29221099615097046,
1.4479269981384277,
1.6141819953918457,
0.08065100014209747,
0.04498500004410744,
1.4203870296478271,
-0.177... | [
-869034.4375
] | [
-23.951982498168945,
80.47616577148438,
-35.52964401245117,
0.9895961284637451,
11.712251663208008,
20.60523796081543,
-50.001060485839844,
-112.43305206298828,
52.65163803100586,
-46.87943649291992,
110.34345245361328,
-79.6556625366211,
-6.483364105224609,
34.78559494018555,
54.3390159... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.368908882141113,
-0.5587980151176453,
-2.514677047729492,
-8.181443214416504,
0.005888999905437231,
-1.6963590383529663,
-7.668028831481934,
0.3111889958381653,
-0.4295780062675476,
-7.58096981048584,
-1.1126140356063843,
0.38220301270484924,
-6.2486419677734375,
-1.9054499864578247,
... | [
-869140.8125
] | [
1.281941294670105,
-109.37246704101562,
-49.6141242980957,
-86.3335952758789,
89.98737335205078,
91.54878997802734,
-315.69549560546875,
-192.184326171875,
48.82832717895508,
-31.260881423950195,
26.415760040283203,
20.326292037963867,
-96.4764633178711,
555.2097778320312,
364.0946655273... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.364798069000244,
-1.5192259550094604,
-0.39761799573898315,
-6.384184837341309,
-2.011491060256958,
-1.2795979976654053,
-5.525796890258789,
-2.9844460487365723,
-0.7231640219688416,
-4.167187213897705,
-2.418281078338623,
-0.2731820046901703,
-4.306241035461426,
-1.393375039100647,
0... | [
-869669.5
] | [
-2.7672059535980225,
0.009373915381729603,
2.224013328552246,
4.522407054901123,
0.4619911313056946,
-4.732180118560791,
5.085106372833252,
-2.8305490016937256,
-0.4356730282306671,
-8.553881645202637,
-0.9270594716072083,
0.13657456636428833,
1.6356515884399414,
-5.433339595794678,
-5.8... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-1.647704005241394,
-2.63873291015625,
-0.7811890244483948,
-3.031174898147583,
-2.396177053451538,
-0.7617859840393066,
-3.753293037414551,
-3.407433032989502,
-0.09284599870443344,
-5.245463848114014,
-3.0774929523468018,
-0.11883699893951416,
-5.5005669593811035,
-1.834138035774231,
0... | [
-869672.9375
] | [
3.0848708152770996,
-1.1041760444641113,
-0.09203512966632843,
-7.680237770080566,
2.5170817375183105,
-0.6276432275772095,
-2.9335849285125732,
-6.010607719421387,
1.7293705940246582,
9.88814640045166,
2.5127928256988525,
2.316176414489746,
-4.272428035736084,
-8.040817260742188,
-5.602... |
[H+:39].[H+:52].[H:28][C-:25]1[C+:26]([C+:21]([C+:22]([C-:23]([C+:24]1[C-:29]([N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C+:38]([H:57])[C-:40]([H:55])[H:56])[O-:30])[H:59])[H:60])[O:20][C@:13]([H:61])([C:14]([H:18])([H:19])[C+:15]([H:16])[H:17])[C:10]([H:11])([H:12])[C:8]([H:9])([H:62])[N-:7][C-:5]([C:4... | [
-8.511605262756348,
-2.430229902267456,
0.2299100011587143,
-7.036791801452637,
-2.695905923843384,
0.3526400029659271,
-6.500010967254639,
-2.0170650482177734,
1.4915319681167603,
-6.594534873962402,
-0.5979779958724976,
1.4943430423736572,
-6.289899826049805,
-0.1769530028104782,
-0.00... | [
-869160.25
] | [
-25.64665412902832,
-7.62467622756958,
-24.876911163330078,
-66.9323959350586,
23.570209503173828,
2.8298065662384033,
-84.43524932861328,
-141.7940673828125,
71.92010498046875,
-92.97248840332031,
39.522247314453125,
16.191343307495117,
-273.4534912109375,
34.582584381103516,
190.201217... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
-3.278657913208008,
1.7760790586471558,
2.246381998062134,
-2.97552490234375,
2.772083044052124,
2.5639750957489014,
-3.6247880458831787,
1.8379969596862793,
1.2180399894714355,
-4.101606845855713,
1.457218050956726,
2.8827569484710693,
-2.0921499729156494,
0.8165140151977539,
2.36153507... | [
-869658
] | [
4.726904392242432,
-3.9452004432678223,
0.3916672170162201,
0.452917218208313,
2.6259045600891113,
0.9718823432922363,
-2.507974624633789,
0.7720892429351807,
-2.6680262088775635,
-3.82791805267334,
-0.2527447044849396,
1.547690987586975,
-0.11069876700639725,
4.155479907989502,
1.524325... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-4.841121196746826,
-0.6283069849014282,
3.4594249725341797,
-5.3133649826049805,
0.07414600253105164,
2.3377809524536133,
-6.626907825469971,
-0.2612450122833252,
1.9512640237808228,
-6.716061115264893,
-1.4841179847717285,
1.0189199447631836,
-6.398214817047119,
-1.0789200067520142,
-0... | [
-869673.75
] | [
-0.050455499440431595,
-0.38637015223503113,
0.9981245398521423,
2.1973702907562256,
2.4279069900512695,
-3.791520357131958,
-5.83660888671875,
-2.6420068740844727,
-0.4416910707950592,
1.7733408212661743,
7.946990966796875,
1.226351261138916,
-3.500417947769165,
-8.83381175994873,
6.931... |
[H:60][c:55]1[c:56]([c:57]([c:52]([c:53]([c:54]1[H:61])[H:62])[C:51]([H:63])([H:64])[N:44]2[C:45]([C:48]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@:14]([C:34]([C@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:22])([H:23])[C:24]([H:25])([H:26])[C:27]([H:30])([H:31])[... | [
-6.283164978027344,
-0.8186860084533691,
-1.042127013206482,
-6.100934028625488,
-1.8210879564285278,
-0.6655030250549316,
-6.095212936401367,
-0.8085830211639404,
-2.113784074783325,
-7.3336591720581055,
-0.5877879858016968,
-0.8796349763870239,
-5.407597064971924,
0.2154030054807663,
-... | [
-869661.75
] | [
4.078287601470947,
3.5498406887054443,
3.267852306365967,
-0.02105899527668953,
-3.520381212234497,
0.20605893433094025,
0.05210379138588905,
-0.5760398507118225,
-3.980109930038452,
-2.896287202835083,
0.038740772753953934,
0.16354013979434967,
-1.9406375885009766,
0.6257150769233704,
-... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
7.881066799163818,
3.1831889152526855,
-0.03779599815607071,
7.913829803466797,
1.8166539669036865,
-0.5082970261573792,
7.068638801574707,
1.6572489738464355,
-1.6167709827423096,
5.474265098571777,
1.8210760354995728,
-1.345900058746338,
5.037179946899414,
1.260288953781128,
-0.0644240... | [
-868971.5
] | [
-46.43358612060547,
-7.2214674949646,
42.359004974365234,
-11.054372787475586,
18.67082977294922,
0.9479773640632629,
-95.46147155761719,
-205.2637176513672,
200.1974334716797,
1.7410982847213745,
27.147737503051758,
-12.887496948242188,
-58.955623626708984,
98.39166259765625,
267.288238... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-11.287504196166992,
-0.879643976688385,
-0.7748860120773315,
-10.14134693145752,
-0.4008910059928894,
-0.12277700006961823,
-8.988569259643555,
-1.1585450172424316,
-0.4179370105266571,
-7.811408996582031,
-0.5543969869613647,
0.33964601159095764,
-6.5412068367004395,
-1.3384549617767334,... | [
-869674.25
] | [
-0.9309868812561035,
-1.155056118965149,
-1.1362857818603516,
5.801763534545898,
4.12380313873291,
4.631070137023926,
4.075276851654053,
-2.343168258666992,
-0.9768947958946228,
-8.493741989135742,
-6.737245559692383,
-7.5557661056518555,
-5.513124942779541,
5.313436508178711,
6.56580352... |
[H:60][c:55]1[c:56]([c:57]([c:52]([c:53]([c:54]1[H:61])[H:62])[C:51]([H:63])([H:64])[N:44]2[C:45]([C:48]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@:14]([C:34]([C@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:22])([H:23])[C:24]([H:25])([H:26])[C:27]([H:30])([H:31])[... | [
-4.318627834320068,
-0.22163699567317963,
-2.519498109817505,
-3.8487660884857178,
-1.1914210319519043,
-2.3783791065216064,
-3.542685031890869,
0.5053480267524719,
-2.745461940765381,
-4.981083869934082,
-0.28274598717689514,
-3.380084991455078,
-5.116260051727295,
0.18496599793434143,
... | [
-869659.75
] | [
-2.2449584007263184,
1.3370736837387085,
4.785264492034912,
1.5119917392730713,
-2.6933019161224365,
-1.390952706336975,
2.874366044998169,
1.5264363288879395,
-1.6744848489761353,
-1.4342623949050903,
-0.07313314080238342,
-2.6560423374176025,
-2.5428307056427,
0.5663599967956543,
-0.19... |
[H+:28].[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C@@:38]([H:66])([C:39]([H:40])([H:41])[C-:42]([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])[C:59]([H:60])([H:61])[C:54]([C-:51]([H:52])[H:53])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])[H:67])[O:3][C:1]([H:2])([... | [
-2.947726011276245,
-3.5538458824157715,
-0.5887460112571716,
-2.865427017211914,
-4.581038951873779,
-1.0675020217895508,
-1.4783519506454468,
-3.1969289779663086,
-0.4512549936771393,
-1.1482679843902588,
-2.0876729488372803,
-0.07061599940061569,
0.204693004488945,
-2.0927178859710693,
... | [
-869112.8125
] | [
-12.413841247558594,
-2.6942529678344727,
-22.744020462036133,
-8.716536521911621,
33.579444885253906,
12.918731689453125,
-175.93064880371094,
-203.901611328125,
-33.42478942871094,
19.15316390991211,
142.5851287841797,
19.598966598510742,
-25.22054672241211,
251.56288146972656,
98.2244... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.787354469299316,
-3.29231595993042,
0.9953629970550537,
-9.19195556640625,
-2.562999963760376,
-0.13511399924755096,
-8.762051582336426,
-1.2225199937820435,
-0.15443100035190582,
-7.280510902404785,
-1.0636149644851685,
-0.5205609798431396,
-6.931285858154297,
0.4098750054836273,
-0.... | [
-869672.6875
] | [
0.6293045282363892,
-0.4313163161277771,
0.12774375081062317,
0.1408909559249878,
-2.0226478576660156,
-3.3703179359436035,
2.0653066635131836,
6.611537933349609,
-1.9372378587722778,
-11.715287208557129,
0.7279162406921387,
3.3972160816192627,
2.2977962493896484,
-9.53487777709961,
-2.6... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.76661205291748,
-3.8708040714263916,
0.8909059762954712,
-8.55101490020752,
-3.3919599056243896,
0.37974101305007935,
-8.494566917419434,
-1.9829989671707153,
0.3343130052089691,
-7.141670227050781,
-1.576714038848877,
-0.2393909990787506,
-7.027633190155029,
-0.06289999932050705,
-0.... | [
-869674.375
] | [
-1.6764378547668457,
0.1721610575914383,
0.735373854637146,
7.696889400482178,
1.182401180267334,
-3.2947113513946533,
0.5235897898674011,
4.737813949584961,
-0.07439959794282913,
-11.999783515930176,
-0.9767323136329651,
5.272604942321777,
2.2670016288757324,
-9.230910301208496,
-3.9986... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
-5.989206790924072,
-1.1648099422454834,
0.17923299968242645,
-6.988516807556152,
-0.9235069751739502,
0.5345699787139893,
-6.082600116729736,
-1.861184000968933,
-0.6517530083656311,
-5.458563804626465,
-1.664950966835022,
0.9842079877853394,
-5.266488075256348,
0.11217500269412994,
-0.... | [
-869661.625
] | [
3.234915018081665,
4.6304402351379395,
-1.295346975326538,
-2.721893310546875,
0.1047993078827858,
1.3406726121902466,
-0.49963027238845825,
-2.4462692737579346,
-2.2201082706451416,
0.8431958556175232,
-2.434330463409424,
2.912726402282715,
-2.348952531814575,
-2.0817811489105225,
-1.62... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.839737892150879,
-0.21494700014591217,
-0.5124620199203491,
-9.484161376953125,
-1.079893946647644,
-1.563696026802063,
-8.393047332763672,
-1.9216669797897339,
-1.279634952545166,
-7.048296928405762,
-1.1774049997329712,
-1.2375450134277344,
-6.700409889221191,
-0.7138770222663879,
0... | [
-869673.3125
] | [
-1.4996414184570312,
0.5565924048423767,
2.264740228652954,
-1.3714470863342285,
0.46479442715644836,
-4.459733009338379,
5.134665489196777,
-3.782146453857422,
0.1340962052345276,
-11.673283576965332,
-4.701934337615967,
5.281677722930908,
1.3180828094482422,
2.4546470642089844,
-8.6164... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
-3.255892038345337,
-3.5368669033050537,
1.2183140516281128,
-3.680356025695801,
-2.735124111175537,
1.6372569799423218,
-1.7572870254516602,
-3.2191689014434814,
1.0606470108032227,
-1.318263053894043,
-2.311445951461792,
0.36062800884246826,
0.04100099951028824,
-2.417396068572998,
0.2... | [
-869165.9375
] | [
41.48774719238281,
-2.0111820697784424,
-123.50818634033203,
-36.40564727783203,
71.64684295654297,
35.909629821777344,
-160.0194091796875,
-147.2630615234375,
104.43749237060547,
11.03626823425293,
119.49957275390625,
-122.42715454101562,
0.6668927073478699,
-33.11881637573242,
76.07217... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
9.012510299682617,
1.6812829971313477,
0.07978100329637527,
8.669230461120605,
1.992313027381897,
-1.3088610172271729,
7.3720011711120605,
1.6645640134811401,
-1.6202620267868042,
7.146721839904785,
0.011900999583303928,
-1.817417025566101,
6.684909820556641,
-0.8575900197029114,
-0.6798... | [
-869007.5
] | [
22.543577194213867,
-37.61854934692383,
-26.86722755432129,
-14.27061939239502,
6.570125579833984,
20.7547607421875,
-49.32773208618164,
-98.70613861083984,
114.6183853149414,
-40.81424331665039,
0.5545527935028076,
-11.903141975402832,
-0.2825455665588379,
1.7954765558242798,
196.174789... |
[H+:52].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C-:40]([H:55])[H:56])[H:59])[H:60])[O:20][C:13]2([C:10]([C:8]([N:7]([C:15]([C:14]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[... | [
-8.658576965332031,
-3.1677141189575195,
2.001889944076538,
-8.537198066711426,
-2.924499034881592,
0.5320360064506531,
-8.158784866333008,
-1.5127079486846924,
0.15711000561714172,
-6.754900932312012,
-1.3782700300216675,
0.27074098587036133,
-6.451923847198486,
-0.1253259927034378,
-0.... | [
-869174.9375
] | [
3.5489203929901123,
-65.79886627197266,
-53.7186279296875,
-2.9900121688842773,
0.051839351654052734,
54.47111129760742,
-122.22771453857422,
-94.95787811279297,
18.643169403076172,
6.475280284881592,
-39.008567810058594,
35.80823516845703,
-121.7940673828125,
115.12828063964844,
75.0868... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-10.696561813354492,
-1.4946130514144897,
1.025210976600647,
-9.68184757232666,
-2.462069034576416,
0.9358019828796387,
-8.709813117980957,
-2.203339099884033,
-0.0495540015399456,
-7.711328983306885,
-1.1101059913635254,
0.34985101222991943,
-6.617095947265625,
-0.9881119728088379,
-0.6... | [
-869669.125
] | [
0.003225433174520731,
0.6020413637161255,
0.43591374158859253,
1.1412708759307861,
-1.4790105819702148,
3.4698143005371094,
6.1217942237854,
0.43518683314323425,
-3.7679035663604736,
-6.923180103302002,
-8.639909744262695,
-4.793644905090332,
-3.5956215858459473,
4.2046380043029785,
6.80... |
[H:60][c:55]1[c:56]([c:57]([c:52]([c:53]([c:54]1[H:61])[H:62])[C:51]([H:63])([H:64])[N:44]2[C:45]([C:48]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@:14]([C:34]([C@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:22])([H:23])[C:24]([H:25])([H:26])[C:27]([H:30])([H:31])[... | [
-0.2679060101509094,
-3.3712189197540283,
0.9070379734039307,
-0.9066929817199707,
-2.7048139572143555,
0.3324429988861084,
0.141402006149292,
-2.8144750595092773,
1.7464330196380615,
-0.8826429843902588,
-4.175065994262695,
1.3058849573135376,
0.8441519737243652,
-3.9524829387664795,
0.... | [
-869660.25
] | [
4.042098522186279,
-1.4548588991165161,
-3.3856873512268066,
-2.8721201419830322,
1.7517517805099487,
-0.23536887764930725,
0.24814017117023468,
2.125215530395508,
3.1001429557800293,
-1.847094178199768,
-2.103034734725952,
1.4455372095108032,
-0.06783607602119446,
-2.5367937088012695,
-... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
5.83195686340332,
0.6859660148620605,
1.175171971321106,
6.512310981750488,
0.10452999919652939,
1.7936680316925049,
6.419514179229736,
1.4054590463638306,
0.6077110171318054,
5.1657938957214355,
1.2305599451065063,
1.8375229835510254,
5.055585861206055,
-0.24678699672222137,
0.236259996... | [
-869657.8125
] | [
-3.5872201919555664,
-2.7880489826202393,
-3.3004209995269775,
1.728640079498291,
-1.0874773263931274,
1.9337515830993652,
2.0496346950531006,
2.455547332763672,
-1.258860468864441,
-1.2572264671325684,
2.2793283462524414,
2.820277214050293,
2.4942820072174072,
0.008139475248754025,
1.09... |
[H:60][c:55]1[c:56]([c:57]([c:52]([c:53]([c:54]1[H:61])[H:62])[C:51]([H:63])([H:64])[N:44]2[C:45]([C:48]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@:14]([C:34]([C@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:22])([H:23])[C:24]([H:25])([H:26])[C:27]([H:30])([H:31])[... | [
5.906638145446777,
0.7497829794883728,
-1.449131965637207,
6.75899076461792,
1.160851001739502,
-1.9855149984359741,
5.1042327880859375,
0.5812789797782898,
-2.1624228954315186,
6.205463886260986,
-0.20951199531555176,
-1.0339380502700806,
5.473027229309082,
1.7165499925613403,
-0.344839... | [
-869658.5625
] | [
-2.1512465476989746,
2.7286999225616455,
4.354102611541748,
2.405998945236206,
0.5632815957069397,
-1.6548701524734497,
-1.5321602821350098,
-1.206380844116211,
-3.286844491958618,
0.7723608016967773,
-3.2741894721984863,
-0.04410542920231819,
0.7355138063430786,
2.9613094329833984,
1.20... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
3.4073879718780518,
2.7678110599517822,
-1.7430620193481445,
3.6023879051208496,
2.2667930126190186,
-0.44381698966026306,
4.588161945343018,
2.945189952850342,
0.30290499329566956,
6.0204758644104,
2.4349160194396973,
0.060148999094963074,
6.189731121063232,
1.106850028038025,
0.7821570... | [
-869670.875
] | [
-0.37264782190322876,
0.43419429659843445,
-0.9478208422660828,
-1.384041666984558,
-3.921964406967163,
2.826190948486328,
4.948746681213379,
4.416391372680664,
3.2893941402435303,
-8.723947525024414,
-1.8692049980163574,
2.676581859588623,
5.800052165985107,
7.2396650314331055,
-6.20869... |
[H+:17].[H+:53].[H:52]/[C-:42]=[C:41](\[H:54])/[C-:49]([H:50])[H:51].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N+:31](=[C:36]([H:37])[H:58])[C:32]([H:33])([H:34])[H:35])[H:59])[H:60])[O:20][C@@:13]2([C:14]([C:15](=[N+:7]([C:8]([C:10]2([H:11])[H:12])([H:9])[H:62])[C:5](=[O:6])[C:4]([H:63])([H:64])[... | [
-6.935366153717041,
-0.6075329780578613,
-2.859555959701538,
-7.950898170471191,
0.001782999956049025,
-2.3611268997192383,
-8.310599327087402,
-0.42699700593948364,
-1.132539987564087,
-7.422048091888428,
-0.1966789960861206,
-0.013264999724924564,
-6.363105773925781,
-1.3952080011367798,... | [
-869108.8125
] | [
13.35961627960205,
-95.60581970214844,
-100.96480560302734,
-102.00929260253906,
83.34488677978516,
51.215599060058594,
-140.69979858398438,
-109.53369903564453,
32.352413177490234,
0.543624222278595,
-64.60545349121094,
-23.910852432250977,
36.09879684448242,
374.71795654296875,
181.938... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.392870903015137,
-3.698245048522949,
-0.22759699821472168,
-7.656984806060791,
-2.6319000720977783,
-0.7659279704093933,
-7.252417087554932,
-1.6982630491256714,
0.21123500168323517,
-6.472099781036377,
-0.5881450176239014,
-0.4839619994163513,
-6.000209808349609,
0.4437200129032135,
... | [
-869671
] | [
-0.7721331119537354,
-1.0037429332733154,
1.3761892318725586,
4.086176872253418,
5.700969696044922,
-4.772853851318359,
1.723436713218689,
3.1119158267974854,
3.0769293308258057,
-6.206544399261475,
-8.216446876525879,
8.161580085754395,
-2.9180197715759277,
-2.3048529624938965,
-9.54047... |
[H+:37].[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C-:16](/[C:15](=[C:14](\[H:69])/[C:5]([C:1]([H:2])([H:3])[H:4])([C:6]([H:7])([H:8])[H:9])[C:10]([H:11])([H:12])[H:13])/[H:68])[O:17][C:18](=... | [
4.901332855224609,
2.9906809329986572,
1.634734034538269,
4.417204856872559,
3.6159110069274902,
0.8892549872398376,
5.192998886108398,
3.630858898162842,
2.443571090698242,
5.864140033721924,
2.764194965362549,
1.046273946762085,
4.1511759757995605,
1.4987629652023315,
1.707026958465576... | [
-868991.5625
] | [
22.537439346313477,
-48.933406829833984,
-85.43836212158203,
-11.556164741516113,
5.77361536026001,
2.9082865715026855,
-8.532337188720703,
-8.667628288269043,
24.547637939453125,
-20.189931869506836,
5.714463233947754,
23.043956756591797,
-1.952136516571045,
228.37799072265625,
341.2727... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.792134284973145,
-1.4914920330047607,
0.8892899751663208,
-9.41512680053711,
-0.3415299952030182,
0.1790589988231659,
-8.174816131591797,
0.18227599561214447,
0.5946900248527527,
-7.919291019439697,
1.4774949550628662,
-0.17602799832820892,
-6.538174152374268,
2.031558036804199,
0.129... | [
-869672.5
] | [
0.24076910316944122,
-2.1505990028381348,
1.6484252214431763,
1.5554865598678589,
6.873871326446533,
-3.6665420532226562,
1.5184627771377563,
0.6912292838096619,
-1.3929780721664429,
-2.8877885341644287,
-3.744737386703491,
5.756934642791748,
-9.937366485595703,
0.24485544860363007,
-4.1... |
[H+:26].[H+:56].[H:55][C:48]1=[C:49]([C:50](=[C:51]([C:46](=[C-:47]1)[C:45]([H:57])([H:58])[N+:44](=[C:43]([H:65])[H:66])[C:59]([H:63])([H:64])[C:60]([H:61])([H:62])[N+:40](=[C:41]([H:42])[H:67])[C-:38]([C:16]2=[O+:17][C@:18]([C:34]([C:14](=[C:15]2[H:68])[H:69])([H:35])[H:36])([H:37])[O:19][C:20]([H:32])([H:33])[C:21](... | [
-0.007493999786674976,
-4.52473783493042,
0.8803830146789551,
0.7115089893341064,
-5.077569961547852,
1.5050439834594727,
-0.5644540190696716,
-3.7781310081481934,
1.3225189447402954,
-0.6151340007781982,
-5.277139186859131,
0.2302190065383911,
0.8435410261154175,
-3.9179890155792236,
-0... | [
-868849.6875
] | [
44.80234146118164,
-77.99664306640625,
-106.2643814086914,
-15.921236038208008,
3.5644025802612305,
5.741202354431152,
-28.965198516845703,
26.6101016998291,
26.096677780151367,
6.7277913093566895,
21.78891372680664,
44.1096305847168,
-105.01640319824219,
114.33845520019531,
173.80073547... |
[H+:11].[H+:57].[H:54][C-:41]=[C:42]([H:52])[H:53].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38](=[C:40]([H:55])[H:56])[H:39])[H:59])[H:60])[O:20]/[C:13](=[C:10](/[H:12])\[C:8]([H:9])([H:62])[N:7]([C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([... | [
-11.26217269897461,
-1.2996400594711304,
0.34310001134872437,
-9.881939888000488,
-1.316992998123169,
-0.32405099272727966,
-8.87502670288086,
-0.7513520121574402,
0.5306829810142517,
-7.638535022735596,
-0.9394919872283936,
-0.19252300262451172,
-6.551904201507568,
-0.5885469913482666,
... | [
-869152.25
] | [
-9.640564918518066,
7.906921863555908,
-24.3328914642334,
-74.97056579589844,
1.802889108657837,
23.055614471435547,
-55.172935485839844,
-178.364013671875,
51.82542419433594,
-42.837867736816406,
35.510501861572266,
-70.4142837524414,
-237.38967895507812,
105.50271606445312,
300.8879089... |
[H+:16].[H+:39].[H+:53].[H:28][C-:25]1[C+:26]([C-:21]([C+:22]([C-:23]([C+:24]1[C-:29]([N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C+:38]([H:57])[C-:40]([H:55])[H:56])[O-:30])[H:59])[H:60])[O:20][C@@:13]([H:61])([C:10]([H:11])([H:12])[C+:8]([H:9])[H:62])[C:14]([H:18])([H:19])[C+:15]([H:17])[N-:7][C-:5]([C... | [
-2.728271007537842,
-2.334182024002075,
-2.580832004547119,
-2.569683074951172,
-2.1600990295410156,
-1.276311993598938,
-3.2222299575805664,
-3.059072971343994,
-0.5532299876213074,
-4.83364200592041,
-2.932574987411499,
-0.36382898688316345,
-5.060068130493164,
-2.0109100341796875,
0.5... | [
-869092.875
] | [
-25.708600997924805,
-3.0809409618377686,
-114.02672576904297,
8.183001518249512,
23.992406845092773,
57.35319900512695,
-66.07365417480469,
-142.89646911621094,
42.68024444580078,
32.54800796508789,
-34.241336822509766,
-102.21399688720703,
-51.964385986328125,
153.04959106445312,
341.9... |
[H+:16].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C-:41]([H:54])[C:42]([H:52])([H:53])[C:43]([H:44])([H:45])[C:46]([H:47])([H:48])[C-:49]([H:50])[H:51])[H:59])[H:60])/[O+:20]=[C:13](\[H:61])/[C:10... | [
-7.93582820892334,
-0.9842870235443115,
1.6627229452133179,
-8.784683227539062,
-0.5466610193252563,
0.639847993850708,
-8.655898094177246,
0.9110260009765625,
0.2666740119457245,
-7.524927139282227,
1.076475977897644,
-0.6025819778442383,
-6.346676826477051,
1.3127139806747437,
0.118045... | [
-869137.625
] | [
-31.049001693725586,
-88.50849151611328,
-45.86420440673828,
-8.327919960021973,
30.16079330444336,
-14.447339057922363,
-124.9163589477539,
-77.78720092773438,
39.1114387512207,
-42.472110748291016,
87.02279663085938,
-38.85564041137695,
-277.2276916503906,
88.47607421875,
328.512939453... |
[H+:52].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C-:40]([H:55])[H:56])[H:59])[H:60])[O:20][C@:13]([H:61])([C:14]([H:18])([H:19])[C+:15]([H:16])[H:17])[C:10]([H:11])([H:12])[C:8]([H:9])([H:62])/[N:7]=[C:5](\[C:4]([H:63... | [
-9.561248779296875,
-1.9885449409484863,
2.4678139686584473,
-8.102009773254395,
-1.9661539793014526,
2.0234410762786865,
-7.858829021453857,
-1.1310780048370361,
0.8193010091781616,
-6.4676899909973145,
-1.2960460186004639,
0.5223209857940674,
-6.188356876373291,
-0.665539026260376,
-0.... | [
-869172.4375
] | [
26.87359619140625,
-71.57998657226562,
-82.45161437988281,
-59.68461990356445,
12.291930198669434,
22.432540893554688,
-107.92774200439453,
-182.47140502929688,
-23.918941497802734,
-2.6788668632507324,
16.116107940673828,
10.61479663848877,
-230.08924865722656,
16.34028434753418,
166.18... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
9.260117530822754,
3.5445950031280518,
-1.1702940464019775,
8.698430061340332,
3.3573238849639893,
0.10373999923467636,
8.514668464660645,
2.0114240646362305,
0.47271400690078735,
7.319291114807129,
1.3463269472122192,
-0.22214199602603912,
7.092023849487305,
-0.044548001140356064,
0.347... | [
-869672.8125
] | [
-0.36750373244285583,
0.1208043321967125,
-0.7088778614997864,
-2.7246313095092773,
2.534400701522827,
0.8040139079093933,
-2.5744292736053467,
-6.013259410858154,
3.3314859867095947,
9.738730430603027,
3.6390938758850098,
6.501287460327148,
-0.7494436502456665,
5.494318008422852,
-8.836... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.831988334655762,
-3.952899932861328,
-0.6203759908676147,
-9.476510047912598,
-2.743762969970703,
-0.31025299429893494,
-8.741350173950195,
-1.8861989974975586,
0.5303069949150085,
-7.5883259773254395,
-1.1704169511795044,
-0.1834149956703186,
-6.976729869842529,
-0.11902599781751633,
... | [
-869668.8125
] | [
0.33073022961616516,
-0.13977746665477753,
-0.6392856240272522,
-1.7444032430648804,
1.2254867553710938,
-2.8227379322052,
2.3120522499084473,
6.485864639282227,
3.1634681224823,
-8.558435440063477,
-4.766545295715332,
7.090638160705566,
0.0198530163615942,
-3.174377679824829,
-7.8618736... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
1.8203049898147583,
3.994023084640503,
-0.612663984298706,
1.8777309656143188,
3.6525399684906006,
-1.7429250478744507,
2.3359920978546143,
3.0446369647979736,
0.13250400125980377,
1.4387530088424683,
1.8232990503311157,
0.23557400703430176,
0.2436710000038147,
1.4781919717788696,
-0.613... | [
-869118.6875
] | [
-35.75741195678711,
97.1268310546875,
-79.55699920654297,
-11.863322257995605,
24.39197540283203,
40.68693161010742,
-42.86766052246094,
-142.29232788085938,
64.64529418945312,
-25.534427642822266,
81.34713745117188,
-92.84648132324219,
43.23351287841797,
-7.738903999328613,
103.90107727... |
[H+:37].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C-:36]([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[C:32]([H:33])([H:34])[H:35])[H:59])[H:60])/[O+:20]=[C:13](\[H:61])/[C:10]([H:11... | [
-10.304300308227539,
-1.4758269786834717,
0.9040470123291016,
-9.123814582824707,
-1.827314019203186,
-0.02181199938058853,
-8.344030380249023,
-0.6353729963302612,
-0.47717198729515076,
-7.571526050567627,
-0.14888200163841248,
0.632673978805542,
-6.592206001281738,
0.6685090065002441,
... | [
-868997.4375
] | [
13.65267562866211,
-55.966915130615234,
8.214563369750977,
-64.16104125976562,
12.273494720458984,
48.84737014770508,
-75.15007781982422,
-114.85594177246094,
22.807662963867188,
-78.42839050292969,
52.622554779052734,
40.638729095458984,
-357.8300476074219,
287.7140197753906,
218.953384... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.114974021911621,
-0.7876039743423462,
-2.7091760635375977,
-6.248624801635742,
0.14532899856567383,
-2.099647045135498,
-6.891037940979004,
1.2833889722824097,
-1.5810439586639404,
-7.736076831817627,
1.0140479803085327,
-0.3155370056629181,
-7.257476806640625,
-0.21318699419498444,
0... | [
-869672.625
] | [
-2.699106454849243,
-2.603339672088623,
-1.4571819305419922,
2.870852470397949,
0.01776004210114479,
2.5346627235412598,
0.22971250116825104,
5.063382148742676,
1.4337050914764404,
0.7163130044937134,
-5.530736923217773,
-6.715022087097168,
-6.671450614929199,
9.977293968200684,
-0.02309... |
[H+:37].[H+:46].[H:33][C:7]1=[C:8](/[C:9](=[O+:10]\[C:11]2([C:23]([C:21]([N:14]([C:13]([C:12]2([H:29])[H:30])([H:27])[H:28])[C:15](=[O:16])[C:17]([H:18])([H:19])[H:20])([H:22])[H:26])([H:24])[H:25])[H:31])/[C:4](=[O+:3]/[C:1]([H:2])([H:68])[H:69])/[C:5](=[C:6]1[C:34](=[O:35])/[N:36]=[C:38](\[H:66])/[C:39]([H:40])([H:41... | [
-2.581545114517212,
2.9231150150299072,
1.5585559606552124,
-3.4308459758758545,
3.4132909774780273,
1.6431740522384644,
-2.800879955291748,
1.6908409595489502,
1.0919640064239502,
-1.8894469738006592,
0.6799629926681519,
0.9105709791183472,
-0.5770260095596313,
0.8553879857063293,
0.776... | [
-869139.3125
] | [
81.11152648925781,
24.879610061645508,
-93.4028091430664,
-104.37921905517578,
43.40375900268555,
10.451639175415039,
-34.075225830078125,
-93.41613006591797,
-32.80024719238281,
-90.15354919433594,
-10.807363510131836,
-19.79094886779785,
-35.58538055419922,
228.0294189453125,
71.319496... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
7.572629928588867,
-3.5051651000976562,
1.6776549816131592,
8.273667335510254,
-2.2893660068511963,
1.611449956893921,
7.935923099517822,
-1.4765969514846802,
0.5127230286598206,
6.578246116638184,
-0.7796279788017273,
0.6602399945259094,
6.3672661781311035,
0.2108220010995865,
-0.470362... | [
-869669.3125
] | [
-0.5719807744026184,
-0.1177045926451683,
0.4784538745880127,
0.4171670973300934,
1.4089593887329102,
3.323690414428711,
-0.9692071080207825,
6.132901668548584,
-4.185502529144287,
10.718635559082031,
-4.835468769073486,
-2.739987850189209,
-3.1018967628479004,
-2.4667153358459473,
7.164... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
9.15642261505127,
-0.58815997838974,
-1.5282750129699707,
8.10823917388916,
0.12283699959516525,
-0.9238079786300659,
8.419916152954102,
0.5583400130271912,
0.38137900829315186,
7.194572925567627,
1.216405987739563,
1.015300989151001,
6.1592559814453125,
0.1685820072889328,
1.40230202674... | [
-869674.4375
] | [
2.3401882648468018,
-1.0102685689926147,
-0.6359640955924988,
-5.34238338470459,
2.459604024887085,
2.7040395736694336,
2.396962881088257,
3.5859251022338867,
2.908383846282959,
4.036190986633301,
-7.281485557556152,
-1.8560791015625,
6.640072345733643,
6.956096172332764,
-1.105689167976... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.4993896484375,
-3.4349119663238525,
0.13229799270629883,
-8.565961837768555,
-2.8253209590911865,
-0.7264289855957031,
-8.394750595092773,
-1.445104956626892,
-0.5184469819068909,
-7.639512062072754,
-1.1073780059814453,
0.7800459861755371,
-7.225948810577393,
0.35310599207878113,
0.7... | [
-869672.25
] | [
-0.033111680299043655,
-0.39065924286842346,
0.9185025691986084,
2.554414987564087,
-0.7379589676856995,
-2.322800397872925,
3.5774903297424316,
2.0319364070892334,
0.29533466696739197,
-5.596808433532715,
-0.9857587814331055,
-2.454171657562256,
-4.462901592254639,
-8.7130765914917,
1.7... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.124829292297363,
-3.1104419231414795,
-0.594211995601654,
-7.850811958312988,
-2.912882089614868,
-0.03033299930393696,
-7.561621189117432,
-1.5778659582138062,
0.3043670058250427,
-7.319033145904541,
-0.6729559898376465,
-0.9175670146942139,
-6.7447991371154785,
0.6536870002746582,
-... | [
-869667.8125
] | [
-0.42699044942855835,
0.07265999913215637,
-0.8003059029579163,
3.096341133117676,
-1.6088899374008179,
0.2848745286464691,
3.109793186187744,
2.2092437744140625,
-0.590459406375885,
-3.8469090461730957,
-1.5447596311569214,
4.423018932342529,
-5.165256023406982,
-6.524101734161377,
-4.4... |
[H+:52].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C-:36]([H:37])[H:58])[C:32]([H:33])([H:34])[H:35])[H:59])[H:60])[O:20][C:13]2([C:10]([C:8]([N:7]([C:15]([C:14]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:68])[H:69])([H:9])[H:62... | [
-7.128550052642822,
-2.940584897994995,
0.5071499943733215,
-7.536923885345459,
-1.7778929471969604,
1.0071929693222046,
-8.174569129943848,
-0.8001880049705505,
0.08395499736070633,
-7.386764049530029,
0.2419860064983368,
-0.38095900416374207,
-6.195827960968018,
-0.3763180077075958,
-1... | [
-869040.875
] | [
-34.200721740722656,
-66.22284698486328,
-50.21287155151367,
-35.85170364379883,
80.71159362792969,
43.34394836425781,
-135.0092010498047,
-161.49172973632812,
51.72642135620117,
-3.1163768768310547,
66.92169952392578,
-47.29303741455078,
-9.957796096801758,
133.75082397460938,
756.96551... |
[H+:53].[H:61][C-:13]1[C:10]([C:8]([N:7]([C:15]([C:14]1([H:18])[H:19])([H:16])[H:17])[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:68])[H:69])([H:9])[H:62])([H:11])[H:12].[H:28][C:25]1=[C:26]([C:21](=[O:20])[C:22](=[C:23]([C:24]1=[C:29]([N+:31](=[C:36]([H:37])[H:58])[C:32]([H:33])([H:34])... | [
-1.295354962348938,
0.1457500010728836,
2.939702033996582,
-2.4465649127960205,
-0.40759599208831787,
2.5214169025421143,
-3.433706045150757,
0.6723340153694153,
2.254183053970337,
-4.895802021026611,
-0.1465190052986145,
2.080773115158081,
-5.457594871520996,
-0.2407819926738739,
0.5281... | [
-869079.5625
] | [
35.443912506103516,
-26.91255760192871,
83.46399688720703,
-106.5257568359375,
6.843311309814453,
-5.334289073944092,
-86.1507568359375,
-202.01182556152344,
138.56971740722656,
15.842718124389648,
1.1274347305297852,
-5.244548320770264,
-253.79269409179688,
495.59912109375,
456.02761840... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
4.905363082885742,
0.8014810085296631,
0.9972209930419922,
5.875391960144043,
0.8159989714622498,
1.4897630214691162,
4.172472953796387,
0.3921169936656952,
1.6875419616699219,
4.955392837524414,
0.141757994890213,
0.13663199543952942,
4.5080437660217285,
2.2137811183929443,
0.5722919702... | [
-869655.25
] | [
-0.04320183023810387,
4.3797197341918945,
-2.4430131912231445,
2.872343063354492,
0.20367780327796936,
2.045710802078247,
-1.9174998998641968,
-3.0180461406707764,
2.384890079498291,
1.477464199066162,
-2.382206439971924,
-0.8804057240486145,
1.3292152881622314,
2.051715850830078,
1.3280... |
[H+:16].[H+:37].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C-:36]([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[C:32]([H:33])([H:34])[H:35])[H:59])[H:60])[O:20][C@@:13]([H:61])([C:10]... | [
-6.064952850341797,
-4.644291877746582,
-0.7674509882926941,
-5.404822826385498,
-3.441092014312744,
-1.3005670309066772,
-5.0182671546936035,
-2.4590330123901367,
-0.29665398597717285,
-6.316489219665527,
-1.921794056892395,
0.4154680073261261,
-5.879837989807129,
-0.9403330087661743,
1... | [
-869110.0625
] | [
-18.18042755126953,
0.8523622155189514,
-48.51139450073242,
-27.59599494934082,
-12.295418739318848,
2.5632517337799072,
-210.53834533691406,
-299.89764404296875,
157.81179809570312,
-46.205108642578125,
-66.87572479248047,
-127.7203369140625,
23.981422424316406,
126.23990631103516,
328.... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-10.98469352722168,
-2.2394258975982666,
-0.8491880297660828,
-9.87987232208252,
-1.2697340250015259,
-1.0054399967193604,
-8.862093925476074,
-1.3553969860076904,
-0.06409899890422821,
-7.934670925140381,
-0.3678779900074005,
-0.23135000467300415,
-6.845232963562012,
-0.6713100075721741,
... | [
-869136.0625
] | [
-3.967289924621582,
10.664944648742676,
-0.2801964581012726,
-56.486305236816406,
-17.032337188720703,
-30.222150802612305,
-146.8193359375,
-207.77703857421875,
85.06922912597656,
-30.329387664794922,
80.40901184082031,
174.03489685058594,
32.50624084472656,
-16.578981399536133,
194.258... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
-0.5717779994010925,
-3.4107320308685303,
1.4555699825286865,
0.04491699859499931,
-3.880887985229492,
0.6821780204772949,
-1.5008660554885864,
-2.5124640464782715,
0.9048730134963989,
-1.0341440439224243,
-1.451748013496399,
0.18853700160980225,
0.30012500286102295,
-1.1597050428390503,
... | [
-869695.9375
] | [
3.838435173034668,
-3.130983829498291,
2.0512616634368896,
-0.30383461713790894,
0.743563175201416,
0.6250593066215515,
-3.389820098876953,
7.573853015899658,
-5.571897983551025,
-5.189438819885254,
-0.198507621884346,
2.104050874710083,
-1.8390980958938599,
-1.0311793088912964,
1.217197... |
[H+:11].[H+:53].[H:52][C-:42]1[C@@:41]([C:49]([C:46]([C:43]1([H:44])[H:45])([H:47])[H:48])([H:50])[H:51])([H:54])[C:40]([H:55])([H:56])[C:38]([H:39])([H:57])[C:36]([H:37])([H:58])[N:31]([C:29](=[O:30])[C-:24]2[C:25](=[C:26]([C:21](=[O:20])[C:22](=[C:23]2[H:59])[H:60])[H:27])[H:28])[C:32]([H:33])([H:34])[H:35].[H:61][C:... | [
9.364831924438477,
0.41466501355171204,
-2.2535738945007324,
8.630337715148926,
0.2974419891834259,
-1.2205400466918945,
9.057562828063965,
-0.5975149869918823,
-0.33679699897766113,
7.94101095199585,
-0.8503190279006958,
0.8007839918136597,
6.654195785522461,
-1.719735026359558,
0.20951... | [
-869092.875
] | [
-10.563018798828125,
-3.736041784286499,
-161.9801025390625,
-100.33258819580078,
31.13724136352539,
115.81556701660156,
-124.30029296875,
-166.84671020507812,
24.380159378051758,
-9.390040397644043,
-4.972851753234863,
-26.755779266357422,
14.903773307800293,
117.88249969482422,
62.9492... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.403871059417725,
-3.4371440410614014,
1.0977239608764648,
-7.324032783508301,
-2.270689010620117,
0.32092300057411194,
-8.529441833496094,
-1.5349390506744385,
0.30799800157546997,
-8.331920623779297,
-0.2324420064687729,
-0.46643200516700745,
-7.496010780334473,
0.7482119798660278,
0... | [
-869670.4375
] | [
-0.7678890824317932,
-1.917084813117981,
1.4812469482421875,
1.164860486984253,
5.497488975524902,
-2.782717704772949,
-5.009287357330322,
0.7302724719047546,
-1.938072681427002,
1.427864909172058,
-4.324304103851318,
8.191410064697266,
-5.206188201904297,
-3.7771031856536865,
-6.0920119... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.300602912902832,
-2.2051260471343994,
-0.48870500922203064,
-6.9876580238342285,
-0.8410590291023254,
-0.5954480171203613,
-7.769650936126709,
-0.02932099997997284,
0.25216901302337646,
-7.327815055847168,
1.4285730123519897,
0.12704600393772125,
-5.990293025970459,
1.6532809734344482,
... | [
-869675.6875
] | [
-1.1527923345565796,
-2.7852041721343994,
0.7543837428092957,
2.872051477432251,
6.776124000549316,
-1.051373839378357,
-5.285939693450928,
3.3480637073516846,
1.4504690170288086,
1.3646677732467651,
-8.807072639465332,
3.161346673965454,
-9.04814338684082,
3.952562093734741,
-4.64296007... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C-:38]([H:39])[H:57])[H:59])[H:60])[O:20][C:13]2([C:10]([C:8]([N:7]([C:15]([C:14]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:68])[H:69... | [
-5.928764820098877,
3.8889780044555664,
1.5352269411087036,
-5.91719388961792,
2.4867770671844482,
1.3015120029449463,
-7.216358184814453,
2.148979902267456,
0.9691920280456543,
-7.315126895904541,
0.5181440114974976,
0.718513011932373,
-6.75350284576416,
0.046514999121427536,
-0.7736529... | [
-869120.75
] | [
-226.42062377929688,
-35.248565673828125,
-84.04054260253906,
-35.31390380859375,
27.469051361083984,
-16.50466537475586,
-54.68587875366211,
-143.02191162109375,
77.53126525878906,
-10.753098487854004,
23.644811630249023,
15.975576400756836,
5.536745548248291,
79.32217407226562,
319.620... |
[H+:53].[H:28][C:25]1=[C:26]([C+:21]([C:22](=[C:23]([C:24]1=[C:29]([N+:31](=[C:36]([H:37])[H:58])[C:32]([H:33])([H:34])[H:35])[O-:30])[H:59])[H:60])[O:20][C@@:13]([H:61])([C:10]([H:11])([H:12])[C-:8]([H:9])[H:62])[C:14]([H:18])([H:19])[C:15]([H:16])([H:17])[N-:7][C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O... | [
-6.029759883880615,
-4.228409767150879,
-0.9880269765853882,
-5.394283771514893,
-2.9803860187530518,
-1.4138820171356201,
-4.762819766998291,
-2.204051971435547,
-0.3745900094509125,
-5.857580184936523,
-1.7704459428787231,
0.6637189984321594,
-5.183395862579346,
-0.9878320097923279,
1.... | [
-868939.125
] | [
-37.286407470703125,
11.081330299377441,
-56.83794021606445,
-30.506309509277344,
-8.558450698852539,
-7.043044090270996,
-193.4650421142578,
-319.43475341796875,
149.37193298339844,
-78.87648010253906,
-28.521074295043945,
-125.32408142089844,
69.11225891113281,
110.5323715209961,
310.5... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-3.9126930236816406,
-2.6467249393463135,
1.633146047592163,
-4.2170281410217285,
-2.0420660972595215,
0.3987799882888794,
-5.5034308433532715,
-2.3398590087890625,
-0.09450600296258926,
-6.607820987701416,
-1.410647988319397,
0.443668007850647,
-6.5777459144592285,
-0.10705800354480743,
... | [
-869670.4375
] | [
0.12873747944831848,
-0.7104076147079468,
1.0638996362686157,
2.6824162006378174,
4.0315141677856445,
-2.6197941303253174,
-7.07291841506958,
-2.658849000930786,
-2.3679802417755127,
8.090073585510254,
-1.563833475112915,
-4.964107513427734,
-6.0960211753845215,
-3.8147246837615967,
7.01... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-5.464621067047119,
-2.3365631103515625,
2.7375741004943848,
-5.725123882293701,
-2.266103982925415,
1.3602509498596191,
-7.096446990966797,
-2.393049955368042,
1.0540870428085327,
-7.310606956481934,
-2.231456995010376,
-0.4505850076675415,
-7.160810947418213,
-0.7738400101661682,
-0.86... | [
-869673.8125
] | [
-0.05937880277633667,
-0.25194665789604187,
3.1619277000427246,
-0.2358989417552948,
1.1193119287490845,
-7.493377685546875,
-5.126074314117432,
-3.4869067668914795,
-1.1428101062774658,
1.7719510793685913,
3.7766122817993164,
8.476456642150879,
-3.0062923431396484,
-10.605337142944336,
... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
9.516350746154785,
0.7330430150032043,
-0.8889840245246887,
9.451218605041504,
-0.5924220085144043,
-0.4280099868774414,
8.1553373336792,
-1.1336230039596558,
-0.3663159906864166,
7.306530952453613,
-0.5827710032463074,
0.7928439974784851,
5.972819805145264,
-1.3048659563064575,
0.851139... | [
-869672.125
] | [
-0.43350890278816223,
0.9475231766700745,
0.030224205926060677,
1.8130053281784058,
-2.1484646797180176,
2.6178908348083496,
-3.56890869140625,
-0.7629287838935852,
0.765356183052063,
5.5157575607299805,
-3.087615966796875,
-1.5811749696731567,
7.648102283477783,
4.408612251281738,
-0.07... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
-5.499630928039551,
-0.4761100113391876,
1.6083710193634033,
-5.312932014465332,
0.5440430045127869,
1.9336990118026733,
-6.4461669921875,
-0.7963640093803406,
2.0381178855895996,
-4.709446907043457,
-1.1102889776229858,
2.001410961151123,
-5.564291954040527,
-0.5671679973602295,
0.08232... | [
-869653.4375
] | [
0.5050731897354126,
0.021024607121944427,
-5.256263256072998,
0.6733708381652832,
2.7188527584075928,
2.2062816619873047,
-2.544990062713623,
-0.5518953204154968,
1.6173804998397827,
1.5449528694152832,
-1.8348445892333984,
2.9016246795654297,
-2.158053159713745,
-0.5141471028327942,
-1.... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.