smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H+:38].[H:43][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[H:42])[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:18])([H:19])[C:20]([H:21])([H:41])[C:22]([H:39])([H:40])[C:23](=[O:24])[N:25]3[C-:26]([C:28]([O:29][C:30]([C:32]3([H:33])[H:34])([H:31])[H:35])([H:36])[H:37])[H:27])[O:5][C:1]([H:2])([H:3])[H:4])[H:45])[H:44] | [
4.210206031799316,
0.8461199998855591,
1.7718329429626465,
5.056283950805664,
0.9296939969062805,
2.4751760959625244,
4.372316837310791,
1.8031480312347412,
0.9948149919509888,
3.2156050205230713,
0.7600439786911011,
2.1044909954071045,
4.507596969604492,
-0.5215640068054199,
0.857504010... | [
-705972.8125
] | [
72.65489196777344,
16.719297409057617,
-108.64775085449219,
-18.960498809814453,
-16.657320022583008,
-3.0382773876190186,
-17.233165740966797,
-65.6059341430664,
48.614707946777344,
-22.246915817260742,
-3.581759452819824,
14.99065113067627,
64.22998809814453,
131.03836059570312,
115.95... |
[H:33][c:19]1[c:20]([c:21]([c:22]([c:23]2[c:18]1[C:17](=[C:16]([N:24]2[H:25])[C:14](=[O:15])[N:13]3[C:35]([C:37]([N:8]([C:9]([C:12]3([H:41])[H:42])([H:10])[H:11])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])([H:38])[H:39])([H:36])[H:40])[H:34])[H:26])[O:27][C:28]([H:29])([H:30])[H:31])[H:32] | [
5.26304817199707,
3.0405120849609375,
-0.8722829818725586,
4.208147048950195,
2.1355860233306885,
-1.492087960243225,
4.45884895324707,
1.8850460052490234,
-2.5250229835510254,
3.2264978885650635,
2.6183009147644043,
-1.4533300399780273,
4.13255500793457,
0.8785859942436218,
-0.821586012... | [
-706369.25
] | [
-5.616743087768555,
-8.17782974243164,
-0.3435726761817932,
-0.7707409858703613,
13.041017532348633,
-3.187804698944092,
-1.6927381753921509,
0.5533017516136169,
2.7330031394958496,
3.400437831878662,
-2.637057304382324,
-2.136336088180542,
-0.13885727524757385,
-7.602795600891113,
2.763... |
[H+:7].[H:40][c:33]1[c:34]([c:35]([c:36]2[c:31]([c:32]1[H:41])[N:30]([C:28](=[O:29])[C@@:27]([O:37]2)([H:43])[C:26]([H:44])([H:45])[C:2](=[O:1])[N:3]([H:4])[C-:5]([H:6])[C:8]([H:9])([H:10])[C:11]([H:24])([H:25])[N:12]3[C:13](=[O:14])[C:15]([C:17]([C:20]3([H:21])[H:22])([H:18])[H:19])([H:16])[H:23])[H:42])[H:38])[H:39] | [
-0.27003800868988037,
-4.107898235321045,
-0.13929399847984314,
-0.7518600225448608,
-3.0767440795898438,
-0.028653999790549278,
-0.40015101432800293,
-2.1189069747924805,
0.9382330179214478,
-1.037361979484558,
-1.3994879722595215,
1.0777950286865234,
0.7167980074882507,
-2.54574608802795... | [
-706002
] | [
67.60859680175781,
-123.3078384399414,
-19.221576690673828,
-128.4203338623047,
145.59254455566406,
-4.436366558074951,
-85.55498504638672,
-90.2009048461914,
-97.11842346191406,
-16.80855369567871,
34.64921569824219,
19.91869354248047,
69.40287017822266,
171.87445068359375,
152.46452331... |
[H:33][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[N:19]2[C:25](=[O:26])[C:24]([C:23]([C:22]([C:20]2=[O:21])([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])[H:18])[N+:15](=[O:16])[O-:17])[N:8]([C:7]([H:42])([H:43])[C:2](=[C:1]([H:44])[H:45])[C:3]([H:4])([H:5])[H:6])[C:35]([H:40])([H:41])[C:36]([H:37])([H:38])[H:39])[H:34] | [
-5.750380039215088,
-0.546567976474762,
1.477159023284912,
-4.782980918884277,
0.06502799689769745,
0.8105940222740173,
-5.0427961349487305,
1.123608946800232,
-0.2092989981174469,
-4.717483043670654,
2.090981960296631,
0.16973300278186798,
-4.4649739265441895,
0.9334499835968018,
-1.109... | [
-706289.1875
] | [
0.16589874029159546,
-0.6797410845756531,
1.6990289688110352,
3.134359836578369,
1.4635556936264038,
0.3553253412246704,
-2.7950477600097656,
0.4452580213546753,
0.01184042263776064,
0.7261719107627869,
2.3036458492279053,
-0.7398301959037781,
0.4065990746021271,
0.35332250595092773,
-2.... |
[H:32][c:19]1[c:20]([c:21]([c:22]2[c:17]([c:18]1[H:33])[C@:12]3([C:10](=[O:11])[N:9]([C:14](=[O:15])[N:13]3[H:16])[C:8]([H:34])([H:35])[C:6](=[O:7])[N:5]([H:36])[C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[C:25]([C:24]([O:23]2)([H:28])[H:29])([H:26])[H:27])[H:30])[H:31] | [
7.93353796005249,
-0.5244370102882385,
1.265213966369629,
6.832433223724365,
-0.8996610045433044,
0.2811239957809448,
5.532104969024658,
-0.1588830053806305,
0.5814020037651062,
4.425620079040527,
-0.5410419702529907,
-0.40059301257133484,
3.196645975112915,
0.1580210030078888,
-0.102223... | [
-706400
] | [
-1.9769545793533325,
-3.1901419162750244,
-4.768632411956787,
-1.9360888004302979,
4.526966571807861,
5.87158203125,
0.6672330498695374,
-6.541339874267578,
-8.322715759277344,
4.823568820953369,
1.789425253868103,
0.08649971336126328,
4.702871322631836,
-7.374331474304199,
7.89316749572... |
[H:11][c:8]1[c:7]([c:6]([c:5]([c:4]([c:9]1[H:10])[O:3][C:1]([H:2])([H:44])[H:45])[H:43])[C:13]2=[N:14][O:15][C:16](=[N:17]2)[C:18]([H:41])([H:42])[C:19]([H:39])([H:40])[C:20](=[O:21])[N:22]([H:23])[C:24]([H:25])([H:26])[C@@:27]3([C:28]([C:30]([C:32]([O:34]3)([H:33])[H:35])([H:31])[H:36])([H:29])[H:37])[H:38])[H:12] | [
7.5658111572265625,
1.2475529909133911,
0.5530710220336914,
7.256239891052246,
1.7869019508361816,
-0.3474529981613159,
7.342469215393066,
-0.13711099326610565,
0.4276370108127594,
6.067790985107422,
-0.5723009705543518,
0.2413090020418167,
4.953155994415283,
0.2498999983072281,
0.166664... | [
-706334.9375
] | [
0.7923644185066223,
5.065451622009277,
0.4595862925052643,
-0.03454652428627014,
-0.3412804901599884,
0.844659149646759,
-2.304720163345337,
-7.215210914611816,
-0.794543981552124,
-3.0376405715942383,
-2.7170398235321045,
-0.5547531843185425,
3.3634984493255615,
0.3583337664604187,
0.43... |
[H:28][c:27]1[c:26]([c:25]([n:24][c:23]([c:22]1[O:21][C:18]([H:19])([H:20])[C:16](=[O:17])[C:8]2=[C:7]([N:6]([C:10](=[C:9]2[H:15])[C:11]([H:12])([H:13])[H:14])[C:5]([H:41])([H:42])[C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[C:37]([H:38])([H:39])[H:40])[N+:34](=[O:36])[O-:35])[C:30]([H:31])([H:32])[H:33])[H:29] | [
-4.5441060066223145,
-2.063977003097534,
1.5252480506896973,
-4.654447078704834,
-1.5521090030670166,
0.09481500089168549,
-5.086597919464111,
-0.5510799884796143,
0.10628800094127655,
-5.324798107147217,
-2.1977601051330566,
-0.47543901205062866,
-3.3027091026306152,
-1.5146299600601196,
... | [
-706278.5
] | [
-2.159237861633301,
2.0139260292053223,
-4.264320373535156,
5.75423002243042,
-2.2324740886688232,
2.259725570678711,
-1.0481128692626953,
0.2438913732767105,
-2.339707851409912,
-0.896963357925415,
1.2023513317108154,
-1.509124517440796,
-14.1152982711792,
-3.4951066970825195,
-4.834392... |
[H:39][c:33]1[c:32]([c:31]([c:30]2[c:35]([c:34]1[H:38])[C:36](=[O:37])[N:27]([C:28]2=[O:29])[C:26]([H:42])([H:43])[C:25]([H:44])([H:45])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:24])[C:7]([H:22])([H:23])[N:8]3[C:14]([C:13]([O:12][C:10]([C:9]3([H:20])[H:21])([H:11])[H:19])([H:17])[H:18])([H:15])[H:16])[H:41])[H:40] | [
-1.5611250400543213,
-3.03769588470459,
0.49624601006507874,
-0.7829880118370056,
-2.148530960083008,
0.22084000706672668,
-1.0922240018844604,
-1.0872900485992432,
-0.547406017780304,
-0.41921499371528625,
-0.3362889885902405,
-0.6580219864845276,
-2.4258859157562256,
-0.8582069873809814,... | [
-706371.4375
] | [
-6.330489158630371,
-7.807649612426758,
3.3826801776885986,
12.885184288024902,
1.9934624433517456,
4.01059627532959,
-3.4940834045410156,
9.25059986114502,
-4.397664546966553,
1.331428050994873,
-4.567314147949219,
1.221292495727539,
-5.141025066375732,
1.6554263830184937,
2.49815726280... |
[H:32][c:19]1[c:20]([c:21]([c:22]([c:17]([c:18]1[H:33])[C:12](=[C:25]([H:26])[H:27])[N:13]([H:16])[C:14](=[O:15])[N+:9](=[C:10]=[O:11])[C:8]([H:34])([H:35])[C:6](=[O:7])[N:5]([H:36])[C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[O:23][C-:24]([H:28])[H:29])[H:30])[H:31] | [
-0.04765700176358223,
-2.838995933532715,
1.4793879985809326,
0.8085790276527405,
-3.7128169536590576,
0.3887709975242615,
1.8209340572357178,
-2.838418960571289,
-0.48592498898506165,
2.8555500507354736,
-2.313606023788452,
0.3153659999370575,
2.5352909564971924,
-1.0943059921264648,
0.... | [
-705980.375
] | [
-166.16110229492188,
-146.55850219726562,
-180.54327392578125,
-62.80689239501953,
43.46893310546875,
61.946903228759766,
-190.55470275878906,
53.05328369140625,
138.1509552001953,
107.56291198730469,
-108.17848205566406,
32.13827896118164,
-181.87289428710938,
259.07183837890625,
201.94... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:40])([H:41])[C:18]([H:38])([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:25])[C@:26]3([C:27]([C:29]([C:31]([O:33]3)([H:32])[H:34])([H:30])[H:35])([H:28])[H:36])[H:37])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-5.91806697845459,
-0.25409701466560364,
-1.0783900022506714,
-5.957743167877197,
0.5832120180130005,
-1.782088041305542,
-5.258790016174316,
0.10347100347280502,
0.11347000300884247,
-3.961775064468384,
0.492467999458313,
0.05359499901533127,
-3.2049269676208496,
0.5729550123214722,
-1.... | [
-706338.5
] | [
-2.604583501815796,
-1.4864978790283203,
-5.078305721282959,
0.4168267548084259,
-0.8565268516540527,
0.5674604177474976,
4.679627895355225,
2.430122137069702,
6.295742034912109,
4.535001754760742,
1.3644957542419434,
1.3061949014663696,
-9.9988374710083,
-2.89107084274292,
-0.6890829801... |
[H+:40].[H:31][c:19]1[c:20]([c:21]2[c:22]([c:23]([c:18]1[C:15]3=[N:16][O:17][C:13](=[N:14]3)[C:12]([H:32])([H:33])[N:8]4[C:9]([C-:4]([C:5]([C:6]([C:7]4([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[C:3]([H:41])([H:42])[O:2][C:1]([H:43])([H:44])[H:45])([H:10])[H:11])[H:24])[O:25][C:26]([O:27]2)([H:28])[H:29])[H:30] | [
-4.0820770263671875,
-3.8027849197387695,
1.822087049484253,
-4.06861686706543,
-2.494518995285034,
1.2633169889450073,
-3.676858901977539,
-2.263400077819824,
-0.1091110035777092,
-3.8774349689483643,
-0.9183329939842224,
-0.5177559852600098,
-3.672827959060669,
-0.8798549771308899,
-2.... | [
-705884.875
] | [
-172.36134338378906,
23.015642166137695,
-70.84992980957031,
-22.46499252319336,
44.054405212402344,
70.91036224365234,
-102.20552825927734,
-141.9552764892578,
57.464778900146484,
-92.73563385009766,
66.52188110351562,
-20.011615753173828,
-0.01708175241947174,
183.9765625,
155.81272888... |
[H:42][c:5]1[c:6]([c:7]([c:8]([c:9]([c:4]1[C:2](=[O:3])[C:1]([H:43])([H:44])[H:45])[H:10])[C:11]([H:25])([H:26])[C:12]2=[C:13]([N:14]=[C:15]([N:16]([C:17]2=[O:18])[H:19])[N:20]([H:21])[H:22])[O:23][H:24])[O:27][C:28]([H:39])([H:40])[C:29]([H:38])([C:30]([H:31])([H:32])[H:33])[C:34]([H:35])([H:36])[H:37])[H:41] | [
-0.6677060127258301,
-4.546703815460205,
-0.49799999594688416,
0.45686501264572144,
-4.042399883270264,
0.3741610050201416,
1.0479259490966797,
-4.782135963439941,
1.135045051574707,
0.8047999739646912,
-2.6117351055145264,
0.2559950053691864,
1.8946470022201538,
-2.129193067550659,
0.97... | [
-706384.5625
] | [
1.9274975061416626,
-6.2021074295043945,
3.723104476928711,
-4.495954990386963,
-6.292074203491211,
-1.7755001783370972,
-0.7016752362251282,
0.8711907267570496,
-1.279634952545166,
8.479243278503418,
11.204833984375,
4.574548721313477,
-4.804108619689941,
-4.074824810028076,
-2.67384386... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:21]([H:33])([H:34])[N:14]2[C:12](=[O:13])[C:11](=[C:10]([H:35])[N:9]([H:36])[C:8]([H:37])([H:38])[C:5]([H:6])([H:7])[C:4]([H:39])([H:40])[O:3][C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[C:18](=[O:19])[N:17]([C:15]2=[O:16])[H:20])[H:28])[H:29] | [
-7.276800155639648,
-1.0120010375976562,
-1.711145043373108,
-6.1240010261535645,
-1.7727160453796387,
-1.0585850477218628,
-5.989367961883545,
-1.5178179740905762,
0.32688599824905396,
-5.429615020751953,
-0.2777140140533447,
0.6832420229911804,
-3.899972915649414,
-0.24906499683856964,
... | [
-706390.5625
] | [
7.088043689727783,
-2.5385546684265137,
7.1833600997924805,
-3.4982147216796875,
-0.6375436186790466,
-4.589702606201172,
-1.391178011894226,
-1.89772629737854,
2.566540002822876,
6.861689567565918,
0.8581253290176392,
1.69217848777771,
-9.085723876953125,
3.056274652481079,
0.9450969696... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[N:23]2[C:24](=[O:25])[C@:19]([C:20]([C:21]2=[O:22])([H:37])[H:38])([H:39])[N:12]3[C:13]([C:14]([N:8]([C:9]([C:11]3([H:40])[H:41])([H:10])[H:42])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])([H:15])[H:16])([H:17])[H:18])[H:32])[H:33] | [
-0.3236429989337921,
-3.689023017883301,
0.9176949858665466,
-1.1206690073013306,
-3.5778820514678955,
-0.39193201065063477,
-2.0820260047912598,
-3.9498510360717773,
-0.21077099442481995,
-0.7621849775314331,
-4.062119007110596,
-1.2945200204849243,
-1.4765570163726807,
-2.390681028366089... | [
-705837.25
] | [
-147.39517211914062,
-59.94662094116211,
-18.61707305908203,
-9.611555099487305,
-58.21235275268555,
0.557353675365448,
-29.422487258911133,
-46.498085021972656,
14.759880065917969,
18.30160903930664,
-18.77893829345703,
7.561349868774414,
-55.70589065551758,
144.64297485351562,
64.28437... |
[H:17][c:5]1[c:6]([c:7]2[c:8]([c:9]([c:4]1[N:3]([H:18])[C:2](=[O:1])[C:19]([H:20])([H:21])[C@@:22]3([C:32](=[O:33])[N:31]([C@@:30]4([C@@:25]([N:23]3[H:24])([C:26]([C:27]([C:28]([C:29]4([H:36])[H:37])([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])[H:44])[H:35])[H:34])[H:45])[H:10])[O:11][C:12]([O:13]2)([H:14])[H:15])[H:16... | [
0.9084929823875427,
3.0043699741363525,
-0.0367249995470047,
0.6195709705352783,
1.9244099855422974,
-0.5413299798965454,
1.346740961074829,
0.8819789886474609,
-0.6312580108642578,
2.564239978790283,
0.5294100046157837,
-0.24771499633789062,
3.364224910736084,
1.387166976928711,
0.11521... | [
-705964.1875
] | [
12.08299732208252,
2.525118112564087,
4.334610939025879,
-89.88965606689453,
105.85836029052734,
-0.04693479835987091,
-121.57420349121094,
-161.6280059814453,
-55.49998092651367,
-110.46281433105469,
-87.91121673583984,
-68.21977996826172,
131.51052856445312,
252.80226135253906,
134.583... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:18])([H:19])[C:20]([H:40])([H:41])[C:21]([H:38])([H:39])[C:22](=[O:23])[N:24]3[C:31]([C:29]([O:28][C:27]([C:25]3([H:26])[H:37])([H:35])[H:36])([H:30])[H:34])([H:32])[H:33])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
8.757368087768555,
-0.9990260004997253,
0.5405660271644592,
8.507854461669922,
-1.2720849514007568,
1.5707629919052124,
7.718231201171875,
-1.3321739435195923,
-0.34848201274871826,
6.5009541511535645,
-0.754256010055542,
-0.17875699698925018,
5.515060901641846,
-1.1358519792556763,
-1.0... | [
-706328
] | [
3.89117693901062,
1.4374653100967407,
3.539755344390869,
0.08111964911222458,
0.5542349815368652,
-0.8971613645553589,
-6.2579345703125,
-1.0839958190917969,
-4.177940368652344,
-5.271942138671875,
0.42542991042137146,
-1.8692429065704346,
6.617599964141846,
-0.7444975972175598,
2.064329... |
[H:18][c:17]1[c:16]2[c:15]3[c:14]([c:13]([c:12]1[N:11]([H:38])[C:9](=[O:10])[C:7](=[O:8])[N:6]([H:39])[C:5]([H:40])([H:41])[C:4]([H:42])([H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:37])[C:26]([C:25]([C:24]([N:23]3[C:21](=[O:22])[C:20]([C:19]2([H:35])[H:36])([H:33])[H:34])([H:31])[H:32])([H:29])[H:30])([H:27])[H:28] | [
8.757204055786133,
0.37643399834632874,
0.18947799503803253,
8.838372230529785,
1.455744981765747,
0.22995899617671967,
7.919241905212402,
-0.1612910032272339,
0.9087899923324585,
6.512258052825928,
0.22514699399471283,
0.814740002155304,
5.760375022888184,
-0.3047260046005249,
-0.616882... | [
-705905.9375
] | [
-130.2255859375,
147.6000213623047,
-236.8147735595703,
-7.201099872589111,
19.15366554260254,
-4.7507429122924805,
-208.49386596679688,
-89.3779525756836,
169.02850341796875,
-40.899940490722656,
23.930879592895508,
51.29254913330078,
-57.62961196899414,
145.67019653320312,
132.10331726... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[H:29])[O:30][C:31]([H:32])([H:33])[H:34])[H:35])[C:14]2=[N:13][N:12]([C:17](=[O:18])[C:16](=[C:15]2[H:20])[H:19])[C:11]([H:36])([H:37])[C:9](=[O:10])[N:8]([H:38])[C:7]([H:39])([H:40])[C:4]([H:5])([H:6])[C:3]([H:41])([H:42])[O:2][C:1]([H:43])([H:44])[H:45])[H:27] | [
-7.611422061920166,
-2.3723859786987305,
-0.9687179923057556,
-6.504980087280273,
-1.624838948249817,
-0.4375529885292053,
-6.30509090423584,
-0.2656460106372833,
-1.060621976852417,
-5.2918291091918945,
0.3440069854259491,
-0.3268919885158539,
-5.239086151123047,
1.2112410068511963,
-0.... | [
-705754.75
] | [
-23.09140968322754,
100.848876953125,
-103.64596557617188,
-27.86924934387207,
-16.594839096069336,
-13.396387100219727,
-139.0723419189453,
-17.683866500854492,
495.8104553222656,
-19.10025405883789,
-20.53127098083496,
116.92378997802734,
27.160858154296875,
78.92961120605469,
-10.1183... |
[H:42][c:6]1[c:7]([c:8]([c:9]([c:4]([c:5]1[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10])[C:11]2=[C:12]([C:13](=[N:14][O:15]2)[C:16](=[O:17])[N:18]([H:19])[C:20]([H:21])([H:39])[C:22]([H:37])([H:38])[N:23]3[C:29]([C:28]([O:27][C:25]([C:24]3([H:35])[H:36])([H:26])[H:34])([H:32])[H:33])([H:30])[H:31])[H:40])[H:41] | [
8.306095123291016,
1.7754240036010742,
0.05238699913024902,
8.59544563293457,
1.5187100172042847,
1.0764700174331665,
6.907378196716309,
1.778198003768921,
-0.10485599935054779,
6.2244110107421875,
0.6228209733963013,
0.10416500270366669,
6.79974889755249,
-0.5898280143737793,
0.47307199... | [
-706311.4375
] | [
5.561829090118408,
-0.13216568529605865,
0.6644748449325562,
-0.32884594798088074,
-0.11560213565826416,
-1.0349395275115967,
-7.89538049697876,
-1.0033457279205322,
-0.6323224902153015,
-2.3755600452423096,
-3.5035769939422607,
0.6196638345718384,
4.715570449829102,
6.595725059509277,
-... |
[H:25][c:22]1[c:21]([c:20]([c:19]2[c:18]([c:23]1[H:24])[C@:13]3([C:11](=[O:12])[N:10]([C:15](=[O:16])[N:14]3[H:17])[C:9]([H:37])([H:38])[C:7](=[O:8])[N:6]([H:39])[C:5]([H:40])([H:41])[C:4]([H:42])([H:43])[O:3][C:1]([H:2])([H:44])[H:45])[C:30]([C:29]([C:28]2([H:35])[H:36])([H:33])[H:34])([H:31])[H:32])[H:27])[H:26] | [
-5.7233710289001465,
-1.5759199857711792,
-1.75348699092865,
-6.389594078063965,
-0.7907660007476807,
-2.1039719581604004,
-4.920088768005371,
-1.00416100025177,
-0.7561420202255249,
-4.000510215759277,
-1.9108010530471802,
-0.19873300194740295,
-3.1745359897613525,
-1.1875859498977661,
... | [
-706394.875
] | [
-0.4959506690502167,
-1.5297174453735352,
-1.4085265398025513,
-0.8612855076789856,
-1.5953799486160278,
-1.465566873550415,
3.654798746109009,
2.8113930225372314,
5.066109657287598,
2.580146074295044,
1.014600396156311,
3.8410236835479736,
-6.884018421173096,
-3.2241251468658447,
-1.373... |
[H+:19].[H+:41].[H:18][C-:17]1[C:15]([C:13](=[O:14])[N:12]([C:20]1([H:21])[H:22])[C:11]([H:24])([H:25])[C:8]([H:9])([H:10])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:26]([H:44])([H:45])[C@@:27]2([C:28](=[O:29])[N:30]([C:31]3=[C:36]([O:37]2)[C:35](=[C:34]([C:33](=[C-:32]3)[H:40])[H:39])[H:38])[H:42])[H:43])([H:16])[... | [
-0.36506301164627075,
-2.746835947036743,
0.34517499804496765,
0.22561199963092804,
-2.0122759342193604,
-0.5735419988632202,
1.541113018989563,
-1.85629403591156,
-0.8851510286331177,
1.7860980033874512,
-1.2129299640655518,
-1.457995057106018,
2.3783609867095947,
-2.842629909515381,
-0... | [
-705941.0625
] | [
77.81399536132812,
65.80677032470703,
-94.06385803222656,
-74.44792175292969,
-18.748565673828125,
34.780982971191406,
-127.98388671875,
-203.0406494140625,
113.86997985839844,
54.44254684448242,
115.7398910522461,
-112.96759033203125,
-196.4564666748047,
217.0020751953125,
279.157836914... |
[H:41][c:38]1[c:39]([c:34]([c:35]([c:36]([c:37]1[H:42])[O:43][H:44])[H:45])[C:31]2=[C:32]([C:28](=[N:29][O:30]2)[C:2](=[O:1])[N:3]([H:4])[C:5]([H:26])([H:27])[C:6]([H:24])([H:25])[C:7]([H:22])([H:23])[N:8]3[C:14]([C:13]([O:12][C:10]([C:9]3([H:20])[H:21])([H:11])[H:19])([H:17])[H:18])([H:15])[H:16])[H:33])[H:40] | [
-1.7378950119018555,
-2.3186540603637695,
-1.4419360160827637,
-1.4863929748535156,
-1.8590790033340454,
-0.3443180024623871,
-2.3783349990844727,
-1.7367440462112427,
0.6581509709358215,
-2.034674882888794,
-1.398864984512329,
1.5455269813537598,
-3.77822208404541,
-2.060831069946289,
0... | [
-706318.625
] | [
4.537534713745117,
1.1362158060073853,
-4.047737121582031,
-8.960060119628906,
-3.2824440002441406,
10.52026081085205,
1.195094108581543,
1.824469804763794,
2.774925470352173,
0.6607382893562317,
0.7325279116630554,
-1.7803276777267456,
-5.728593349456787,
-3.394026041030884,
1.027926564... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[H:29])[O:30][C:31]([H:32])([H:33])[H:34])[H:35])[C:14]2=[N:13][N:12]([C:17](=[O:18])[C:16](=[C:15]2[H:20])[H:19])[C:11]([H:36])([H:37])[C:9](=[O:10])[N:8]([H:38])[C:7]([H:39])([H:40])[C:4]([H:5])([H:6])[C:3]([H:41])([H:42])[O:2][C:1]([H:43])([H:44])[H:45])[H:27] | [
-7.156674861907959,
-2.0680899620056152,
0.3536910116672516,
-6.128396987915039,
-1.5443240404129028,
-0.44719699025154114,
-5.907488822937012,
-0.1628659963607788,
-0.30022600293159485,
-5.243381977081299,
0.2334350049495697,
1.0243899822235107,
-5.1277642250061035,
1.3188999891281128,
... | [
-706331.1875
] | [
-0.18855266273021698,
-0.08239559084177017,
0.5422783493995667,
3.302180767059326,
-2.730454921722412,
-1.5935620069503784,
0.4974792003631592,
7.537772178649902,
2.801509380340576,
1.3617920875549316,
-9.486213684082031,
-8.099730491638184,
-1.8501132726669312,
1.8855823278427124,
1.440... |
[H:33][c:22]1[c:23]([c:24]([c:25]([c:20]([c:21]1[H:34])[C:13]2=[N:12][N:11]([C:16](=[O:17])[C:15](=[C:14]2[H:19])[H:18])[C:10]([H:35])([H:36])[C:8](=[O:9])[N+:7](=[C:6]([H:38])[H:39])[H:37])[O:26][C:27]([H:28])([H:29])[H:30])[H:31])[H:32].[H:40][C-:5]([H:41])[C:4]([H:42])([H:43])[O:3][C:1]([H:2])([H:44])[H:45] | [
-2.5290329456329346,
-2.3943440914154053,
-2.0706069469451904,
-1.7430429458618164,
-1.6431729793548584,
-2.5538580417633057,
-3.7439589500427246,
-1.842013955116272,
-2.1001551151275635,
-4.0574870109558105,
-0.961463987827301,
-1.130242943763733,
-3.60542893409729,
0.2801389992237091,
... | [
-705790.5
] | [
56.138431549072266,
-23.40018653869629,
-105.5055160522461,
-21.55821990966797,
-33.903438568115234,
34.84016799926758,
-68.10095977783203,
-38.746543884277344,
3.501424789428711,
-82.17192840576172,
2.123762845993042,
94.77970886230469,
62.78593444824219,
-33.09271240234375,
362.7995910... |
[H+:19].[H+:36].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14]/[C:15](=[C:17](\[H:18])/[C:20]([H:40])([H:41])[C:21]([H:38])([H:39])[C:22](=[O:23])[N:24]3[C:25]([C-:27]([O:28][C:29]([C:31]3([H:32])[H:33])([H:30])[H:34])[H:35])([H:26])[H:37])/[N-:16]2)[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-8.202943801879883,
-0.08469799906015396,
-1.1390949487686157,
-9.03778076171875,
-0.6167920231819153,
-1.4108829498291016,
-7.198078155517578,
-0.974386990070343,
-0.7849709987640381,
-6.035114765167236,
-0.7274580001831055,
-0.46609601378440857,
-5.562051773071289,
0.4221929907798767,
... | [
-705900.8125
] | [
25.6207218170166,
22.7615966796875,
-38.618289947509766,
-48.72346115112305,
-42.717262268066406,
7.407784938812256,
-189.59518432617188,
-74.78926086425781,
-8.492197036743164,
-33.90616989135742,
-21.391481399536133,
-21.240705490112305,
64.32231140136719,
279.6067810058594,
15.8271617... |
[H+:40].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14]/[C:15](=[C:17](\[H:41])/[C:18]([H:38])([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:25])[C@:26]3([C:27]([C:29]([C:31]([O:33]3)([H:32])[H:34])([H:30])[H:35])([H:28])[H:36])[H:37])/[N-:16]2)[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-5.686408042907715,
-0.31301501393318176,
1.844120979309082,
-5.497984886169434,
0.55206698179245,
2.408363103866577,
-5.1370530128479,
0.06174600124359131,
0.4264099895954132,
-3.9509530067443848,
0.3228119909763336,
0.24055999517440796,
-3.0316219329833984,
0.3049969971179962,
1.124991... | [
-705997.3125
] | [
-47.000301361083984,
-50.660030364990234,
-88.87037658691406,
-1.7628095149993896,
18.13492202758789,
26.760595321655273,
-197.64735412597656,
-63.63246154785156,
79.72840881347656,
36.71188735961914,
21.2880916595459,
-141.49647521972656,
-52.91156768798828,
-26.56827163696289,
233.6177... |
[H:33][c:22]1[c:23]([c:24]([c:25]([c:20]([c:21]1[H:34])[C:13]2=[N:12][N:11]([C:16](=[O:17])[C:15](=[C:14]2[H:19])[H:18])[C:10]([H:35])([H:36])[C:8](=[O:9])[N:7]([H:37])[C:6]([H:38])([H:39])[C:5]([H:40])([H:41])[C:4]([H:42])([H:43])[O:3][C:1]([H:2])([H:44])[H:45])[O:26][C:27]([H:28])([H:29])[H:30])[H:31])[H:32] | [
3.241913080215454,
-3.161020040512085,
-1.9412569999694824,
4.219522953033447,
-3.2396159172058105,
-1.4529370069503784,
2.4647929668426514,
-2.1166319847106934,
-1.4127739667892456,
2.930246114730835,
-0.8242189884185791,
-1.7131110429763794,
4.214395999908447,
-0.42130500078201294,
-0.... | [
-706329.0625
] | [
0.30168116092681885,
-0.06041758134961128,
0.09975364059209824,
-0.08418498933315277,
-0.5034604668617249,
-0.5719523429870605,
-2.699728012084961,
-1.259244680404663,
3.769827127456665,
4.541204929351807,
6.887026786804199,
-2.0550622940063477,
-10.182549476623535,
-6.2287468910217285,
... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[C:10]2=[C:11]([C:12](=[N:13][O:14]2)[C:15](=[O:16])[N:17]([H:18])[C:19]([H:20])([H:38])[C:21]([H:36])([H:37])[N:22]3[C:28]([C:27]([O:26][C:24]([C:23]3([H:34])[H:35])([H:25])[H:33])([H:31])[H:32])([H:29])[H:30])[H:39])[O:3][C:1]([H:2])([H:44])[H:45])[H:43])[H:42] | [
-3.5649399757385254,
-2.505289077758789,
1.8575739860534668,
-2.744976043701172,
-2.882935047149658,
2.466434955596924,
-3.053628921508789,
-1.367218017578125,
1.2029050588607788,
-3.846679925918579,
-0.6933649778366089,
0.33435699343681335,
-5.170555114746094,
-1.0266530513763428,
0.068... | [
-706313.3125
] | [
-2.227076292037964,
-5.120425224304199,
3.1902475357055664,
-2.1272361278533936,
-0.1734856218099594,
-0.6514307856559753,
0.7223523855209351,
7.075930595397949,
-4.585040092468262,
-0.19302794337272644,
4.974518299102783,
-5.121467590332031,
1.9665335416793823,
-4.343778610229492,
4.582... |
[H+:31].[H:33][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[N:19]2[C:20](=[C:22]([C:23]([C:24]([C:25]2=[O:26])([H:27])[H:28])([H:29])[H:30])[H:32])[O-:21])[H:18])[N+:15](=[O:16])[O-:17])[N:8]([C:7]([H:42])([H:43])[C:2](=[C:1]([H:44])[H:45])[C:3]([H:4])([H:5])[H:6])[C:35]([H:40])([H:41])[C:36]([H:37])([H:38])[H:39])[H:34] | [
-3.3683929443359375,
-3.2675669193267822,
1.0498679876327515,
-3.241853952407837,
-1.9554359912872314,
0.895084023475647,
-2.9575939178466797,
-0.9906070232391357,
2.0632760524749756,
-3.5049190521240234,
-0.1280899941921234,
1.9488459825515747,
-3.4717230796813965,
-1.7221299409866333,
... | [
-705771.3125
] | [
-23.55180549621582,
-45.14360809326172,
-78.98258972167969,
-4.094207286834717,
-5.110361099243164,
94.72332763671875,
-290.7570495605469,
-131.57562255859375,
-30.38170623779297,
-12.48302936553955,
49.35847091674805,
0.5812135934829712,
21.656770706176758,
51.72819900512695,
-13.486585... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:40])([H:41])[C:18]([H:38])([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:25])[C@:26]3([C:27]([C:29]([C:31]([O:33]3)([H:32])[H:34])([H:30])[H:35])([H:28])[H:36])[H:37])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-8.219813346862793,
-1.4101430177688599,
0.3154839873313904,
-8.919833183288574,
-2.175071954727173,
0.6478019952774048,
-6.93906307220459,
-1.9095460176467896,
0.6189680099487305,
-5.852582931518555,
-1.1559679508209229,
0.31101199984550476,
-5.896694183349609,
0.09874100238084793,
-0.2... | [
-706334.3125
] | [
-4.918165683746338,
2.126683473587036,
-1.260737657546997,
0.3490796387195587,
2.0404458045959473,
-0.9603264927864075,
7.31011962890625,
-1.7434842586517334,
1.2067590951919556,
5.650352954864502,
0.48277977108955383,
0.055471520870923996,
-8.166290283203125,
-3.454432964324951,
1.22766... |
[H+:12].[H:11][C:8]1=[C-:7][C:6](=[C:5]([C:4](=[C:9]1[H:10])[O:3][C:1]([H:2])([H:44])[H:45])[H:43])[C:13]2=[N:14][O:15][C:16](=[N:17]2)[C:18]([H:41])([H:42])[C:19]([H:39])([H:40])[C:20](=[O:21])[N:22]([H:23])[C:24]([H:25])([H:26])/[C:27](=[O+:34]/[C:32]([H:33])([H:35])[C:30]([H:31])([H:36])[C-:28]([H:29])[H:37])/[H:38] | [
-4.240542888641357,
-3.502441883087158,
0.43458399176597595,
-4.534073829650879,
-4.523563861846924,
0.42069700360298157,
-5.21443510055542,
-2.6085801124572754,
-0.08282600343227386,
-5.108251094818115,
-1.3974250555038452,
-0.24688400328159332,
-3.922126054763794,
-0.9023360013961792,
... | [
-705909.5625
] | [
-13.102132797241211,
2.2014150619506836,
-159.48716735839844,
-30.95322608947754,
-15.087516784667969,
-5.64489221572876,
-111.10401153564453,
-186.84237670898438,
42.35323715209961,
-97.57120513916016,
102.07829284667969,
-59.13554000854492,
12.10951042175293,
187.10874938964844,
1.7099... |
[H:31][c:26]1[c:27]([c:28]([c:23]([c:24]([c:25]1[H:32])[H:33])[O:22][C:21]([H:34])([H:35])[C:19](=[O:20])[N:18]([H:36])[C:11]2=[C:10]([N:9]([N:13]=[C:12]2[C:14]([H:15])([H:16])[H:17])[C:8]([H:41])([H:42])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[C:37]([H:38])([H:39])[H:40])[H:29])[H:30] | [
-7.695469856262207,
-1.9021199941635132,
-0.6901829838752747,
-6.20024299621582,
-2.1235499382019043,
-0.5674139857292175,
-5.978763103485107,
-3.048823118209839,
-0.023917999118566513,
-5.718175888061523,
-2.177757978439331,
-1.5491060018539429,
-5.638185977935791,
-1.0233370065689087,
... | [
-706356.3125
] | [
9.83268928527832,
2.4659907817840576,
3.7451560497283936,
-2.48757266998291,
-9.234848022460938,
-7.4531755447387695,
0.6787983775138855,
2.856611967086792,
-2.2882752418518066,
-1.3594762086868286,
-0.4425472319126129,
4.296535491943359,
-8.379100799560547,
5.4075727462768555,
4.3364205... |
[H:18][c:10]1[c:11]([c:12]([c:13]2[c:8]([c:9]1[H:19])[C:7](=[N:6][N:5]([C:14]2=[O:15])[C:4]([H:43])([H:44])[C:1]([H:2])([H:3])[H:45])[C:20](=[O:21])[O:22][C:23]([H:24])([H:25])[C:26](=[O:27])[N:28]([H:29])[C:30]([H:31])([H:32])[C:33]([H:42])([C:34]([H:35])([H:36])[H:37])[C:38]([H:39])([H:40])[H:41])[H:16])[H:17] | [
-2.391551971435547,
-3.170103073120117,
-1.9457329511642456,
-2.8805370330810547,
-2.5251080989837646,
-2.669050931930542,
-1.2269970178604126,
-2.8919789791107178,
-2.2358009815216064,
-2.725888967514038,
-2.9560348987579346,
-0.5916020274162292,
-2.4448540210723877,
-1.7332350015640259,
... | [
-705920
] | [
58.2264404296875,
-38.74928283691406,
-137.57745361328125,
-11.587174415588379,
17.051544189453125,
11.259296417236328,
-61.32712936401367,
-31.348302841186523,
24.912771224975586,
-131.02313232421875,
-148.0381317138672,
18.954017639160156,
53.341732025146484,
312.67987060546875,
135.85... |
[H+:44].[H:39][c:33]1[c:32]([c:31]([c:30]2[c:35]([c:34]1[H:38])[C:36](=[O:37])[N:27]([C:28]2=[O:29])[C:26]([H:42])([H:43])[C-:25]([H:45])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:24])[C:7]([H:22])([H:23])[N:8]3[C:14]([C:13]([O:12][C:10]([C:9]3([H:20])[H:21])([H:11])[H:19])([H:17])[H:18])([H:15])[H:16])[H:41])[H:40] | [
-0.6520310044288635,
-3.6932430267333984,
-1.3215190172195435,
-0.3283199965953827,
-3.058089017868042,
-0.40389999747276306,
0.8247590065002441,
-2.2715799808502197,
-0.24817399680614471,
0.8746500015258789,
-1.7753020524978638,
0.5326529741287231,
1.7168140411376953,
-2.5278120040893555,... | [
-705880.75
] | [
17.45977210998535,
-79.29572296142578,
-121.29512786865234,
-22.314207077026367,
102.59849548339844,
87.26122283935547,
-116.73365783691406,
-161.57186889648438,
-71.72158813476562,
26.943252563476562,
65.35183715820312,
84.35124206542969,
356.8304138183594,
367.33221435546875,
532.81982... |
[H:35][c:29]1[c:28]([c:27]([c:26]2[c:31]([c:30]1[H:34])[C:32](=[O:33])[N:23]([C:24](=[N:25]2)[H:38])[C:22]([H:39])([H:40])[C:19]([H:20])([H:21])[C:17](=[O:18])[N:16]([H:41])[C:15]([H:42])([H:43])[C:12]([H:13])([H:14])[C:11]([H:44])([H:45])[C:8]([H:9])([H:10])[C:5]([H:6])([H:7])[C:2](=[O:1])[O:3][H:4])[H:37])[H:36] | [
-0.1235169991850853,
-0.9781100153923035,
1.0582870244979858,
-0.3118070065975189,
-2.169286012649536,
0.9825140237808228,
-1.507930040359497,
-2.6833860874176025,
0.7185999751091003,
-2.184083938598633,
-1.9850449562072754,
0.614791989326477,
0.7286900281906128,
-3.233285903930664,
1.20... | [
-706408.8125
] | [
3.399848461151123,
3.3470380306243896,
2.9395174980163574,
-0.8534294962882996,
-1.9374394416809082,
0.5791502594947815,
-6.696842670440674,
-8.19725513458252,
-1.1431195735931396,
5.727365016937256,
2.3071725368499756,
0.5894740223884583,
4.089835166931152,
3.2330069541931152,
0.2291551... |
[H:40][c:39]1[c:38]([c:37]([c:36]([c:35]([c:34]1[C:31]2=[C:32]([C:28](=[N:29][O:30]2)[C:2](=[O:1])[N:3]([H:4])[C:5]([H:26])([H:27])[C:6]([H:24])([H:25])[C:7]([H:22])([H:23])[N:8]3[C:14]([C:13]([O:12][C:10]([C:9]3([H:20])[H:21])([H:11])[H:19])([H:17])[H:18])([H:15])[H:16])[H:33])[H:45])[H:44])[O:42][H:43])[H:41] | [
-0.1779080033302307,
-2.8080310821533203,
0.09093599766492844,
-0.1993740051984787,
-1.5986939668655396,
0.20916199684143066,
-1.3151700496673584,
-0.865572988986969,
0.3944090008735657,
-1.206557035446167,
0.1366560012102127,
0.43453899025917053,
-2.6403040885925293,
-1.4351309537887573,
... | [
-706318.9375
] | [
5.950943470001221,
-2.730569839477539,
-1.5025016069412231,
-10.858601570129395,
4.977386474609375,
2.8117430210113525,
-2.3021113872528076,
6.151398181915283,
0.5597407221794128,
1.7781089544296265,
-0.9244163036346436,
0.8200616240501404,
-4.713317394256592,
-6.525893211364746,
-4.3933... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:21]([H:33])([H:34])[N:14]2[C:12](=[O:13])[C:11](=[C:10]([H:35])[N:9]([H:36])[C:8]([H:37])([H:38])[C:5]([H:6])([H:7])[C:4]([H:39])([H:40])[O:3][C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[C:18](=[O:19])[N:17]([C:15]2=[O:16])[H:20])[H:28])[H:29] | [
4.246682167053223,
3.005721092224121,
-0.07667099684476852,
5.46254301071167,
2.082592010498047,
-0.13017000257968903,
5.550229072570801,
1.1609770059585571,
0.9374250173568726,
4.527898788452148,
0.1973229944705963,
1.0552040338516235,
4.566235065460205,
-0.9063760042190552,
-0.01835200... | [
-706389.125
] | [
6.655134677886963,
-7.997575283050537,
1.901526927947998,
0.1366385966539383,
4.8096923828125,
-1.6103936433792114,
1.1625185012817383,
1.4874192476272583,
1.2529207468032837,
1.9054697751998901,
-6.99913215637207,
0.5225166082382202,
-2.9829280376434326,
8.63436508178711,
-0.86086696386... |
[H+:42].[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:21]([H:33])([H:34])[N:14]2[C:12](=[O:13])/[C:11](=[C:10](/[H:35])\[N:9]([H:36])[C:8]([H:37])([H:38])[C:5]([H:6])([H:7])[C:4]([H:39])([H:40])[O:3][C-:2]([H:41])[C:1]([H:43])([H:44])[H:45])/[C:18](=[O:19])[N:17]([C:15]2=[O:16])[H:20])[H:28])[H:29] | [
-7.388451099395752,
-1.13544499874115,
0.1933159977197647,
-6.3190531730651855,
-1.5904239416122437,
1.2007319927215576,
-5.125771999359131,
-0.7353879809379578,
1.265586018562317,
-4.291565895080566,
-1.0285990238189697,
0.22639299929141998,
-4.368262767791748,
-0.02806200087070465,
-0.... | [
-705926.9375
] | [
-17.837535858154297,
-162.43389892578125,
-68.4767837524414,
-70.37909698486328,
23.801841735839844,
93.54905700683594,
-96.31123352050781,
-19.82406997680664,
31.640214920043945,
46.34262466430664,
118.24067687988281,
14.035279273986816,
-38.181034088134766,
90.09416198730469,
130.10034... |
[H+:19].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[H:29])[O:30][C:31]([H:32])([H:33])[H:34])[H:35])[C:14]2=[N:13][N:12]([C:17](=[O:18])[C-:16]=[C:15]2[H:20])[C:11]([H:36])([H:37])[C:9](=[O:10])[N:8]([H:38])[C:7]([H:39])([H:40])[C:4]([H:5])([H:6])[C:3]([H:41])([H:42])[O:2][C:1]([H:43])([H:44])[H:45])[H:27] | [
3.442655086517334,
1.1457949876785278,
-2.1235270500183105,
2.573518991470337,
0.2377849966287613,
-1.7374099493026733,
2.049154043197632,
-0.5031149983406067,
-2.7668979167938232,
0.9939339756965637,
-1.644703984260559,
-2.1429009437561035,
0.18694999814033508,
-1.256309986114502,
-1.71... | [
-705972.1875
] | [
-70.95438385009766,
10.95380687713623,
-189.5313262939453,
-66.7620849609375,
-66.97101593017578,
58.133026123046875,
-111.16413879394531,
-64.01536560058594,
57.704315185546875,
57.91433334350586,
-63.2933349609375,
-28.3738956451416,
-73.60332489013672,
64.27548217773438,
54.4552574157... |
[H:40][c:39]1[c:38]([c:37]([c:36]([c:35]([c:34]1[C:31]2=[C:32]([C:28](=[N:29][O:30]2)[C:2](=[O:1])[N:3]([H:4])[C:5]([H:26])([H:27])[C:6]([H:24])([H:25])[C:7]([H:22])([H:23])[N:8]3[C:14]([C:13]([O:12][C:10]([C:9]3([H:20])[H:21])([H:11])[H:19])([H:17])[H:18])([H:15])[H:16])[H:33])[H:45])[H:44])[O:42][H:43])[H:41] | [
-0.1474989950656891,
-3.020944118499756,
-0.8351730108261108,
-0.07119400054216385,
-2.1364870071411133,
-0.10117699950933456,
-1.1217570304870605,
-1.7479480504989624,
0.6623589992523193,
-1.1363569498062134,
-1.0802220106124878,
1.282148003578186,
-2.5272209644317627,
-2.6841061115264893... | [
-705935.0625
] | [
26.914627075195312,
-103.3836669921875,
-92.70604705810547,
-52.530540466308594,
140.29446411132812,
101.77424621582031,
-99.16635131835938,
-182.73483276367188,
-122.32198333740234,
-1.6742784976959229,
97.64106750488281,
91.46540832519531,
-7.332198143005371,
130.47987365722656,
136.45... |
[H:39][c:35]1[c:36]([n:37][c:32]([n:33][c:34]1[H:40])[N:31]([H:41])[C:29](=[O:30])[c:8]2[c:9]([c:10]([c:11]([c:6]([c:7]2[H:42])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[O:12][C:13]([H:18])([H:19])[C:14]([H:15])([H:16])[H:17])[O:20][C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])[H:28])[H:38] | [
0.8934710025787354,
3.376028060913086,
0.5649240016937256,
-0.20187099277973175,
3.381118059158325,
-0.4977389872074127,
-0.7253890037536621,
4.3412089347839355,
-0.4857490062713623,
0.22409799695014954,
3.235161066055298,
-1.4985380172729492,
-1.2148150205612183,
2.43259596824646,
-0.23... | [
-706337.75
] | [
-7.52761697769165,
-2.950314521789551,
-4.86518669128418,
9.084250450134277,
6.004650115966797,
0.43965619802474976,
2.214076042175293,
-2.9139463901519775,
-2.066880226135254,
-2.122659921646118,
0.642745852470398,
1.3276309967041016,
-5.6893463134765625,
-5.253241539001465,
1.847180724... |
[H:33][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[N:19]2[C:25](=[O:26])[C:24]([C:23]([C:22]([C:20]2=[O:21])([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])[H:18])[N+:15](=[O:17])[O-:16])[N:8]([C:7]([H:42])([H:43])[C:2](=[C:1]([H:44])[H:45])[C:3]([H:4])([H:5])[H:6])[C:35]([H:40])([H:41])[C:36]([H:37])([H:38])[H:39])[H:34] | [
-2.227720022201538,
-0.6504909992218018,
2.3717920780181885,
-3.1586220264434814,
-0.971468985080719,
1.4877389669418335,
-3.8139820098876953,
-2.3182849884033203,
1.4601969718933105,
-4.8979268074035645,
-2.213670015335083,
1.492598056793213,
-3.560451030731201,
-2.845781087875366,
0.54... | [
-706287.3125
] | [
-0.4809298813343048,
0.8399680256843567,
1.0241177082061768,
-5.0108537673950195,
-0.21396124362945557,
1.5569071769714355,
2.701908588409424,
0.6278685331344604,
0.2674761712551117,
-2.960322856903076,
-0.995792031288147,
0.1060195192694664,
-0.7247963547706604,
-1.4305306673049927,
-2.... |
[H:33][C:18]1=[C:19]([C:20](=[C:21]([C:22](=[C-:17]1)[O:23][C:24]([H:28])([H:29])[C:25]([H:26])([H:27])[C:12]2=[N+:13]([C:14](=[O:15])[N:9]([C:10]2=[O:11])[C:8]([H:34])([H:35])[C:6](=[O:7])[N:5]([H:36])[C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[H:16])[H:30])[H:31])[H:32] | [
-5.023093223571777,
-3.643882989883423,
0.771731972694397,
-4.090287208557129,
-2.601907968521118,
-0.04263399913907051,
-4.835256099700928,
-1.175165057182312,
-0.17509600520133972,
-4.145427227020264,
-0.22903500497341156,
-0.926531970500946,
-3.0198628902435303,
0.06227000057697296,
-... | [
-705840.3125
] | [
-52.399967193603516,
-35.73832321166992,
-98.6607894897461,
-140.40890502929688,
71.88804626464844,
162.73529052734375,
-184.46084594726562,
-110.49970245361328,
67.48002624511719,
-221.9124298095703,
240.32745361328125,
324.9012756347656,
3.514362096786499,
273.9261779785156,
43.9633903... |
[H+:25].[H+:41].[H:42][C:7]1=[C:6]([C:11](=[C:10]([C:9](=[C-:8]1)[C:14](=[O:15])[C:16]([H:39])([H:40])[C:17]([H:37])([H:38])[N:18]([H:19])[C@:20]([H:21])([C:22](=[O:24])[O-:23])[C:26]([H:35])([H:36])[C:27]2=[C:28]([N:29]=[C:30]([N:31]2[H:32])[H:33])[H:34])[H:13])[H:12])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45... | [
-5.482244968414307,
-0.2903920114040375,
0.8118199706077576,
-4.212441921234131,
0.474155992269516,
0.1332480013370514,
-4.482039928436279,
1.6291429996490479,
-0.02265699952840805,
-4.012136936187744,
0.02409599907696247,
-0.8556529879570007,
-3.2537729740142822,
0.20624099671840668,
0.... | [
-706021.875
] | [
-45.872352600097656,
-33.219600677490234,
-105.64724731445312,
-208.5147247314453,
28.137413024902344,
-91.05635070800781,
13.644107818603516,
-51.23988723754883,
14.26859188079834,
-11.848152160644531,
9.00198745727539,
0.2529617249965668,
99.59243774414062,
-30.026641845703125,
121.317... |
[H:11][c:8]1[c:7]([c:6]([c:5]([c:4]([c:9]1[H:10])[O:3][C:1]([H:2])([H:44])[H:45])[H:43])[C:13]2=[N:14][O:15][C:16](=[N:17]2)[C:18]([H:41])([H:42])[C:19]([H:39])([H:40])[C:20](=[O:21])[N:22]([H:23])[C:24]([H:25])([H:26])[C@@:27]3([C:28]([C:30]([C:32]([O:34]3)([H:33])[H:35])([H:31])[H:36])([H:29])[H:37])[H:38])[H:12] | [
5.959824085235596,
0.036649998277425766,
-0.0023620000574737787,
6.263780117034912,
0.6036409735679626,
-0.8881970047950745,
4.743481159210205,
0.5095670223236084,
0.5229830145835876,
3.6322178840637207,
0.4676690101623535,
-0.2623949944972992,
2.465780019760132,
0.9689620137214661,
0.31... | [
-706338.75
] | [
4.648290634155273,
-1.9975558519363403,
-2.1193716526031494,
-0.4936193525791168,
-0.7461055517196655,
0.610012412071228,
-7.969059944152832,
2.602572441101074,
1.5515044927597046,
-3.271928071975708,
0.7043848037719727,
0.009302766062319279,
1.2234352827072144,
-1.2440969944000244,
-2.8... |
[H:36][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:35])[C:26](=[C:27]([N:28]2[H:39])[H:40])[C:25]([H:41])([H:42])[C@@:8]([H:24])([C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[N:9]([H:23])[C:10](=[O:11])[C:12]([H:21])([H:22])[N:13]([H:20])[C:14](=[O:15])[C:16]([H:17])([H:18])[H:19])[H:38])[H:37] | [
-4.167601108551025,
-2.1734259128570557,
-1.9771840572357178,
-3.5919299125671387,
-0.9211040139198303,
-1.3342150449752808,
-4.2425971031188965,
-0.575892984867096,
-0.5255669951438904,
-3.4532759189605713,
-0.12190599739551544,
-2.0650479793548584,
-2.2860419750213623,
-1.165102005004882... | [
-706397.8125
] | [
6.82496452331543,
4.572691917419434,
5.432777404785156,
-13.06602954864502,
0.6570326089859009,
-3.309007406234741,
3.014683246612549,
0.8629978895187378,
-3.2537872791290283,
-0.15166650712490082,
-1.4715754985809326,
3.1444690227508545,
5.672770977020264,
-1.160618782043457,
-3.1770646... |
[H:11][c:8]1[c:7]([c:6]([c:5]([c:4]([c:9]1[H:10])[O:3][C:1]([H:2])([H:44])[H:45])[H:43])[C:13]2=[N:14][O:15][C:16](=[N:17]2)[C:18]([H:19])([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[C:25](=[O:26])[N:27]3[C:33]([C:32]([O:31][C:30]([C:28]3([H:29])[H:40])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:12] | [
-5.495326042175293,
-3.2496449947357178,
-0.37293198704719543,
-4.56960391998291,
-3.561392068862915,
0.12077999860048294,
-6.099460124969482,
-2.1693320274353027,
0.2978909909725189,
-5.409109115600586,
-1.0020829439163208,
0.398811012506485,
-4.137883186340332,
-0.7867689728736877,
-0.... | [
-706328.5
] | [
2.240286350250244,
-3.891045331954956,
-2.4574942588806152,
-0.5526542663574219,
0.4139001667499542,
-0.5919820070266724,
-2.34800386428833,
6.383784770965576,
3.416445255279541,
0.7555091381072998,
3.9019618034362793,
1.1426938772201538,
-2.1540191173553467,
-2.5322353839874268,
0.12796... |
[H:44][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:45])[C:9](=[C:8]([N:40]2[H:41])[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[N:10]([H:33])[C:11](=[O:12])[C@@:13]([H:32])([C:28]([H:29])([H:30])[H:31])[N:14]3[C:21]([C:20]([O:19][C:17]([C:15]3([H:16])[H:27])([H:18])[H:26])([H:24])[H:25])([H:22])[H:23])[H:42])[H:43] | [
1.8474459648132324,
4.651177883148193,
-0.1472100019454956,
2.738924980163574,
5.226984977722168,
0.08773099631071091,
1.046090006828308,
4.881755828857422,
0.5581409931182861,
1.500249981880188,
4.875924110412598,
-1.1579400300979614,
2.2186760902404785,
3.2865378856658936,
-0.044289000... | [
-706357.0625
] | [
-6.225844860076904,
9.126235961914062,
-2.147315502166748,
-0.9975695610046387,
-0.8947031497955322,
-0.14249181747436523,
1.9135463237762451,
0.2593841254711151,
-1.3922120332717896,
1.1013906002044678,
0.4074801206588745,
2.372565746307373,
0.9332447052001953,
-13.696646690368652,
0.24... |
[H+:19].[H+:42].[H:43][C:9]1=[C:10]=[C:11](/[C:6](=[O+:5]/[C:1]([H:2])([H:3])[H:4])/[C:7](=[C:8]1[H:44])[H:45])[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C-:17]([H:18])[C:20]([H:21])([H:41])[C:22]([H:39])([H:40])[C-:23]([N:25]3[C:32]([C:30]([O:29][C:28]([C:26]3([H:27])[H:38])([H:36])[H:37])([H:31])[H:35])([H:33])[H:34])[O-:2... | [
-1.4625380039215088,
-1.3005729913711548,
-2.687670946121216,
-2.2932419776916504,
-1.1980420351028442,
-3.33658504486084,
-0.5219749808311462,
-0.899278998374939,
-3.429586887359619,
-1.3252099752426147,
-2.3833110332489014,
-2.5190370082855225,
-1.4541410207748413,
-0.6301900148391724,
... | [
-705852.75
] | [
61.42448425292969,
-286.1808166503906,
-440.2936096191406,
-36.91338348388672,
-5.0305328369140625,
-34.43973922729492,
-43.508853912353516,
-34.47231674194336,
28.49013900756836,
6.5198469161987305,
-13.014978408813477,
-5.037723541259766,
-52.03169250488281,
343.4292297363281,
525.2176... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:40])([H:41])[C:18]([H:38])([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:25])[C@:26]3([C:27]([C:29]([C:31]([O:33]3)([H:32])[H:34])([H:30])[H:35])([H:28])[H:36])[H:37])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-6.3630218505859375,
-2.3522350788116455,
-0.2403479963541031,
-6.773698806762695,
-3.3593850135803223,
-0.19239400327205658,
-4.980910778045654,
-2.494616985321045,
-0.010294999927282333,
-4.198451042175293,
-1.3889089822769165,
-0.010440000332891941,
-4.653037071228027,
-0.08825600147247... | [
-706335.25
] | [
-5.777677059173584,
0.7917264699935913,
-0.9985929131507874,
-0.2902297079563141,
2.271684408187866,
-0.2961481213569641,
7.604709625244141,
-0.01863754913210869,
1.1937601566314697,
5.472955226898193,
2.8917160034179688,
0.510004997253418,
-6.530803680419922,
-6.132395267486572,
-0.2426... |
[H:11][c:8]1[c:7]([c:6]([c:5]([c:4]([c:9]1[H:10])[O:3][C:1]([H:2])([H:44])[H:45])[H:43])[C:13]2=[N:14][O:15][C:16](=[N:17]2)[C:18]([H:41])([H:42])[C:19]([H:39])([H:40])[C:20](=[O:21])[N:22]([H:23])[C:24]([H:25])([H:26])[C@@:27]3([C:28]([C:30]([C:32]([O:34]3)([H:33])[H:35])([H:31])[H:36])([H:29])[H:37])[H:38])[H:12] | [
-5.191543102264404,
-3.223444938659668,
-0.9922159910202026,
-4.357776165008545,
-3.4899160861968994,
-0.33503299951553345,
-6.080239772796631,
-2.331454038619995,
-0.3626540005207062,
-5.610099792480469,
-1.1148649454116821,
0.023855000734329224,
-4.3044209480285645,
-0.678542971611023,
... | [
-706336.25
] | [
3.2161221504211426,
-3.234510660171509,
-2.271555185317993,
-0.4512689411640167,
0.44530901312828064,
-0.7199487090110779,
-3.7382688522338867,
5.399938583374023,
3.315688371658325,
-2.023291826248169,
4.670773506164551,
2.627556562423706,
0.17290575802326202,
-2.3936307430267334,
-1.087... |
[H+:36].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:40])([H:41])[C:18]([H:38])([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:25])[C@:26]3([C-:27]([C:29]([C:31]([O:33]3)([H:32])[H:34])([H:30])[H:35])[H:28])[H:37])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-7.989587783813477,
-2.24092698097229,
0.03782299906015396,
-8.43170166015625,
-3.1875410079956055,
0.05388899892568588,
-6.523819923400879,
-2.478458881378174,
0.10174400359392166,
-5.699696063995361,
-1.6127029657363892,
0.023726999759674072,
-4.401913166046143,
-2.155428886413574,
0.0... | [
-705973.625
] | [
20.63921356201172,
25.450008392333984,
-60.88358688354492,
-10.769737243652344,
-34.0882568359375,
24.043479919433594,
-225.1835174560547,
-152.94911193847656,
32.797569274902344,
104.90825653076172,
158.2525634765625,
-57.60432052612305,
-16.44611930847168,
157.2612762451172,
-3.7488973... |
[H:25][c:22]1[c:21]([c:20]([c:19]2[c:18]([c:23]1[H:24])[C@:13]3([C:11](=[O:12])[N:10]([C:15](=[O:16])[N:14]3[H:17])[C:9]([H:37])([H:38])[C:7](=[O:8])[N:6]([H:39])[C:5]([H:40])([H:41])[C:4]([H:42])([H:43])[O:3][C:1]([H:2])([H:44])[H:45])[C:30]([C:29]([C:28]2([H:35])[H:36])([H:33])[H:34])([H:31])[H:32])[H:27])[H:26] | [
-3.899616003036499,
-3.4406039714813232,
0.5430769920349121,
-4.765852928161621,
-4.080606937408447,
0.6956779956817627,
-4.375121116638184,
-2.120371103286743,
0.5201889872550964,
-3.35294508934021,
-1.1723209619522095,
0.34061598777770996,
-3.9879629611968994,
0.21749499440193176,
0.22... | [
-706396.1875
] | [
0.6931787729263306,
-1.0153592824935913,
0.2744096517562866,
1.571210503578186,
-1.895390272140503,
-0.052400246262550354,
-2.7234597206115723,
5.609841823577881,
-1.055878758430481,
0.9559081196784973,
4.365551471710205,
0.9201188683509827,
-1.638446569442749,
-9.941518783569336,
-3.685... |
[H:31][c:26]1[c:27]([c:28]([c:23]([c:24]([c:25]1[H:32])[H:33])[O:22][C:21]([H:34])([H:35])[C:19](=[O:20])[N:18]([H:36])[C:11]2=[C:10]([N:9]([N:13]=[C:12]2[C:14]([H:15])([H:16])[H:17])[C:8]([H:41])([H:42])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[C:37]([H:38])([H:39])[H:40])[H:29])[H:30] | [
-4.5201191902160645,
-2.0267279148101807,
-2.2859671115875244,
-4.57846212387085,
-0.523455023765564,
-2.3969929218292236,
-4.018342971801758,
0.020589999854564667,
-3.2493820190429688,
-5.735415935516357,
-0.27785900235176086,
-2.489409923553467,
-4.1544671058654785,
-0.09329599887132645,... | [
-705915.3125
] | [
-201.8176727294922,
-20.266374588012695,
-103.78347778320312,
-166.736328125,
-90.59978485107422,
-225.5491180419922,
-19.986286163330078,
-34.22399139404297,
13.449188232421875,
39.25862121582031,
-4.505038261413574,
-13.242644309997559,
81.09745788574219,
164.40310668945312,
364.324981... |
[H:43][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[H:42])[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:18])([H:19])[C:20]([H:21])([H:41])[C:22]([H:39])([H:40])[C:23](=[O:24])[N:25]3[C:32]([C:30]([O:29][C:28]([C:26]3([H:27])[H:38])([H:36])[H:37])([H:31])[H:35])([H:33])[H:34])[O:5][C:1]([H:2])([H:3])[H:4])[H:45])[H:44] | [
-4.2733988761901855,
-0.9135310053825378,
2.884287118911743,
-4.159235000610352,
-0.033799998462200165,
3.4348740577697754,
-5.200136184692383,
-1.1460469961166382,
2.6170120239257812,
-3.7121388912200928,
-1.7447359561920166,
3.260288953781128,
-3.635915994644165,
-0.8644220232963562,
1... | [
-705916.4375
] | [
104.95535278320312,
-28.362468719482422,
-72.70903015136719,
8.357683181762695,
34.47806930541992,
10.981563568115234,
-96.63965606689453,
-23.223413467407227,
-5.685921669006348,
-0.24123868346214294,
-7.155703067779541,
13.906747817993164,
-39.25751876831055,
32.81856155395508,
72.7236... |
[H:42][c:5]1[c:6]([c:7]([c:8]([c:9]([c:4]1[C:2](=[O:3])[C:1]([H:43])([H:44])[H:45])[H:10])[C:11]([H:25])([H:26])[C:12]2=[C:13]([N:14]=[C:15]([N:16]([C:17]2=[O:18])[H:19])[N:20]([H:21])[H:22])[O:23][H:24])[O:27][C:28]([H:39])([H:40])[C:29]([H:38])([C:30]([H:31])([H:32])[H:33])[C:34]([H:35])([H:36])[H:37])[H:41] | [
-5.3937668800354,
-1.4341579675674438,
-0.5908849835395813,
-4.961015224456787,
-0.18563100695610046,
0.14311900734901428,
-5.751986980438232,
0.4666680097579956,
0.7930960059165955,
-3.538907051086426,
0.19968700408935547,
0.036267999559640884,
-3.116034984588623,
1.3441710472106934,
0.... | [
-706387.0625
] | [
-6.281374454498291,
2.808842420578003,
3.5040714740753174,
-6.2457098960876465,
-5.306765079498291,
-1.9135427474975586,
0.8337116241455078,
-0.9748848080635071,
-0.9004010558128357,
9.67242431640625,
10.106282234191895,
4.18524169921875,
-4.072912216186523,
-5.608835220336914,
-2.541399... |
[H:11][c:8]1[c:7]([c:6]([c:5]([c:4]([c:9]1[H:10])[O:3][C:1]([H:2])([H:44])[H:45])[H:43])[C:13]2=[N:14][O:15][C:16](=[N:17]2)[C:18]([H:19])([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[C:25](=[O:26])[N:27]3[C:33]([C:32]([O:31][C:30]([C:28]3([H:29])[H:40])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:12] | [
-2.0489020347595215,
-3.5504860877990723,
-0.1673779934644699,
-1.5331979990005493,
-3.1521871089935303,
-1.1824560165405273,
-3.316232919692993,
-3.171928882598877,
-0.15443800389766693,
-3.803208112716675,
-1.993582010269165,
-0.10077100247144699,
-2.9630379676818848,
-1.0585659742355347... | [
-705980.4375
] | [
6.472292900085449,
-8.376991271972656,
-192.9389190673828,
-13.20471477508545,
-11.642220497131348,
53.025455474853516,
-118.0158920288086,
-90.25311279296875,
14.58106803894043,
-130.3108367919922,
-17.414209365844727,
-10.342867851257324,
-117.39968872070312,
232.34823608398438,
29.538... |
[H+:28].[H:29][C:26]1=[C-:27][C:22](=[C:23]([N+:24]#[C:25]1)[N+:34](=[O:36])[O-:35])[O:21][C:18]([H:19])([H:20])[C:16](=[O:17])[C:8]2=[C:7]=[N+:6]([C:10](=[C:9]2[H:15])[C:11]([H:12])([H:13])[H:14])[C:5]([H:41])([H:42])[C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45].[H:31][C-:30]([H:32])[H:33].[H:38][C-:37]([H:39])[H:40] | [
-5.307775974273682,
-0.9631239771842957,
0.04027999937534332,
-4.044334888458252,
-0.19251300394535065,
0.5534060001373291,
-4.011294841766357,
-0.2447029948234558,
1.6104439496994019,
-4.285037040710449,
0.8532660007476807,
0.3557409942150116,
-2.83965802192688,
-0.8033679723739624,
-0.... | [
-705769.75
] | [
-46.18556594848633,
71.2554702758789,
-47.1360969543457,
-87.50777435302734,
-40.39329528808594,
-21.122900009155273,
9.383240699768066,
-9.4430570602417,
25.130531311035156,
19.155155181884766,
1.8484139442443848,
-10.10238265991211,
91.92737579345703,
-137.85333251953125,
530.188049316... |
[H:36][c:15]1[c:16]2[c:17]3[c:18]([c:19]([c:14]1[N:13]([H:37])[C:11](=[O:12])[C:9](=[O:10])[N:8]([H:38])[C:7]([H:39])([H:40])[C:4]([H:5])([H:6])[C:3]([H:41])([H:42])[O:2][C:1]([H:43])([H:44])[H:45])[H:20])[C:21]([C:24]([N:25]3[C:26](=[O:27])[C:28]([C:30]2([H:31])[H:32])([H:29])[H:33])([H:34])[H:35])([H:22])[H:23] | [
-6.858057975769043,
-1.6979470252990723,
-2.084057092666626,
-7.121502876281738,
-1.629729986190796,
-0.8165180087089539,
-6.121216773986816,
-1.0087109804153442,
0.008601999841630459,
-6.00947904586792,
0.37938499450683594,
-0.15004299581050873,
-5.552168846130371,
0.4466330111026764,
-... | [
-705950.125
] | [
-104.4686279296875,
-71.85759735107422,
-87.60775756835938,
-32.284610748291016,
13.012097358703613,
109.57305145263672,
-342.31658935546875,
71.85047149658203,
66.73384857177734,
-47.82115936279297,
64.08797454833984,
12.608488082885742,
-8.081368446350098,
30.827478408813477,
53.433372... |
[H+:22].[H:11][c:8]1[c:7]([c:6]([c:5]([c:4]([c:9]1[H:10])[O:3][C:1]([H:2])([H:44])[H:45])[H:43])[C:13]2=[N:14][O:15][C:16](=[N:17]2)[C:18]([H:19])([H:20])[C-:21]([H:23])[C:24]([H:41])([H:42])[C:25](=[O:26])[N:27]3[C:33]([C:32]([O:31][C:30]([C:28]3([H:29])[H:40])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:12] | [
-6.186832904815674,
-0.44287198781967163,
1.3342909812927246,
-5.52992582321167,
-0.14083699882030487,
2.136708974838257,
-5.4207940101623535,
-1.3971960544586182,
0.5448269844055176,
-4.2780327796936035,
-1.2910109758377075,
0.05630499869585037,
-3.620985984802246,
-0.23602400720119476,
... | [
-705907.375
] | [
-18.15445327758789,
-37.075740814208984,
-33.02048873901367,
-17.369741439819336,
8.12086296081543,
14.326313972473145,
-164.51573181152344,
-52.19694137573242,
72.1533203125,
-34.31798553466797,
-122.0802230834961,
-44.65603256225586,
-83.23088836669922,
297.1408386230469,
148.545913696... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:18])([H:19])[C:20]([H:40])([H:41])[C:21]([H:38])([H:39])[C:22](=[O:23])[N:24]3[C:31]([C:29]([O:28][C:27]([C:25]3([H:26])[H:37])([H:35])[H:36])([H:30])[H:34])([H:32])[H:33])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-6.475162029266357,
-1.58406400680542,
0.23403799533843994,
-5.960799217224121,
-2.399777889251709,
0.7519339919090271,
-5.910191059112549,
-0.33400601148605347,
0.5486310124397278,
-4.612361907958984,
-0.10074800252914429,
0.22338399291038513,
-4.120796203613281,
1.1648650169372559,
0.5... | [
-706326.9375
] | [
-2.0130913257598877,
-5.003477096557617,
-1.3480271100997925,
-0.23407870531082153,
0.7242473363876343,
-0.7123227119445801,
4.36386775970459,
6.418367862701416,
1.2771790027618408,
4.027714729309082,
3.684040069580078,
0.026090433821082115,
-5.341240406036377,
-4.268285751342773,
0.0231... |
[H:43][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[H:42])[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:18])([H:19])[C:20]([H:21])([H:41])[C:22]([H:39])([H:40])[C:23](=[O:24])[N:25]3[C:32]([C:30]([O:29][C:28]([C:26]3([H:27])[H:38])([H:36])[H:37])([H:31])[H:35])([H:33])[H:34])[O:5][C:1]([H:2])([H:3])[H:4])[H:45])[H:44] | [
-0.5233880281448364,
-0.8258050084114075,
-1.9027739763259888,
0.11259700357913971,
-0.059741001576185226,
-1.4516609907150269,
0.052602000534534454,
-1.3943400382995605,
-2.634998083114624,
-1.3671120405197144,
-0.3462490141391754,
-2.4054958820343018,
-0.9602630138397217,
-1.761286020278... | [
-706323.9375
] | [
7.971848011016846,
4.685374736785889,
-9.60584545135498,
-2.080768585205078,
-4.490743637084961,
-3.1331846714019775,
-1.8289036750793457,
0.823261022567749,
0.18073691427707672,
0.131282240152359,
-0.5878944993019104,
0.013403335586190224,
-2.8672001361846924,
-1.4619454145431519,
10.74... |
[H:39][c:35]1[c:36]([n:37][c:32]([n:33][c:34]1[H:40])[N:31]([H:41])[C:29](=[O:30])[c:8]2[c:9]([c:10]([c:11]([c:6]([c:7]2[H:42])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[O:12][C:13]([H:18])([H:19])[C:14]([H:15])([H:16])[H:17])[O:20][C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])[H:28])[H:38] | [
-0.4120430052280426,
-3.3235208988189697,
0.5352180004119873,
0.9095110297203064,
-3.214700937271118,
-0.2168699949979782,
1.719789981842041,
-2.9772069454193115,
0.4816339910030365,
1.1413789987564087,
-4.15415620803833,
-0.7252860069274902,
0.8444089889526367,
-2.250070095062256,
-1.25... | [
-706336
] | [
6.428499698638916,
2.2942209243774414,
-6.850815296173096,
-3.1962382793426514,
-8.127745628356934,
9.694154739379883,
-0.8435966372489929,
-0.7021436095237732,
-3.6373767852783203,
0.45302632451057434,
2.0880625247955322,
2.2197513580322266,
2.656632900238037,
10.49045467376709,
-3.5579... |
[H:17][c:5]1[c:6]([c:7]2[c:8]([c:9]([c:4]1[N:3]([H:18])[C:2](=[O:1])[C:19]([H:20])([H:21])[C@@:22]3([C:32](=[O:33])[N:31]([C@@:30]4([C@@:25]([N:23]3[H:24])([C:26]([C:27]([C:28]([C:29]4([H:36])[H:37])([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])[H:44])[H:35])[H:34])[H:45])[H:10])[O:11][C:12]([O:13]2)([H:14])[H:15])[H:16... | [
-1.1212090253829956,
-2.5046470165252686,
-0.5838900208473206,
-0.589257001876831,
-1.4467129707336426,
-0.8471159934997559,
-1.1625280380249023,
-0.22320200502872467,
-0.7697650194168091,
-2.455307960510254,
0.1198040023446083,
-0.3759010136127472,
-2.770068883895874,
1.476822018623352,
... | [
-706375.6875
] | [
-4.2477569580078125,
-7.992568016052246,
2.4781856536865234,
10.670540809631348,
6.333413124084473,
-6.296004295349121,
5.102153778076172,
7.459308624267578,
-3.2848262786865234,
-10.602607727050781,
2.2121076583862305,
3.8614115715026855,
3.739856719970703,
-4.202160835266113,
-0.971518... |
[H:39][c:35]1[c:36]([n:37][c:32]([n:33][c:34]1[H:40])[N:31]([H:41])[C:29](=[O:30])[c:8]2[c:9]([c:10]([c:11]([c:6]([c:7]2[H:42])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[O:12][C:13]([H:18])([H:19])[C:14]([H:15])([H:16])[H:17])[O:20][C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])[H:28])[H:38] | [
3.1272408962249756,
3.3462109565734863,
-1.3033499717712402,
3.027053117752075,
3.3267159461975098,
0.11944399774074554,
3.8925681114196777,
2.9777610301971436,
0.5995879769325256,
2.795419931411743,
4.325415134429932,
0.4636009931564331,
1.6944019794464111,
2.5133869647979736,
0.3512710... | [
-705992.125
] | [
-175.66567993164062,
-59.29536437988281,
-61.48161697387695,
-82.1253890991211,
-28.337562561035156,
15.253947257995605,
15.951318740844727,
-21.110591888427734,
20.21736717224121,
-10.653676986694336,
-0.8255757093429565,
11.524388313293457,
26.89179229736328,
207.52810668945312,
45.598... |
[H:39][c:33]1[c:32]([c:31]([c:30]2[c:35]([c:34]1[H:38])[C:36](=[O:37])[N:27]([C:28]2=[O:29])[C:26]([H:42])([H:43])[C:25]([H:44])([H:45])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:24])[C:7]([H:22])([H:23])[N:8]3[C:14]([C:13]([O:12][C:10]([C:9]3([H:20])[H:21])([H:11])[H:19])([H:17])[H:18])([H:15])[H:16])[H:41])[H:40] | [
4.394182205200195,
1.0834649801254272,
-0.40887799859046936,
3.193434953689575,
1.1541939973831177,
-0.24745100736618042,
2.3436150550842285,
0.19203899800777435,
-0.6664170026779175,
1.3716779947280884,
0.20324400067329407,
-0.40430501103401184,
2.8131260871887207,
-1.0422250032424927,
... | [
-706377.625
] | [
9.683180809020996,
0.7466973066329956,
0.061961520463228226,
-6.600884437561035,
10.155413627624512,
2.719757556915283,
-6.85656213760376,
-8.522856712341309,
-2.0303213596343994,
0.8018332123756409,
3.04195237159729,
1.6150028705596924,
3.1544559001922607,
-6.060635089874268,
1.10513305... |
[H:28][c:27]1[c:26]([c:25]([n:24][c:23]([c:22]1[O:21][C:18]([H:19])([H:20])[C:16](=[O:17])[C:8]2=[C:7]([N:6]([C:10](=[C:9]2[H:15])[C:11]([H:12])([H:13])[H:14])[C:5]([H:41])([H:42])[C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[C:37]([H:38])([H:39])[H:40])[N+:34](=[O:36])[O-:35])[C:30]([H:31])([H:32])[H:33])[H:29] | [
2.0077319145202637,
2.9631168842315674,
0.20380599796772003,
3.3942620754241943,
2.1473960876464844,
0.2588930130004883,
3.3935279846191406,
1.764354944229126,
1.2116119861602783,
4.157844066619873,
2.7944979667663574,
0.1898850053548813,
3.4458720684051514,
0.9146680235862732,
-0.981216... | [
-705727.8125
] | [
-41.25187683105469,
-76.86759185791016,
-54.90807342529297,
-144.26641845703125,
-16.873849868774414,
-46.95242691040039,
7.809498310089111,
-36.34062576293945,
48.05298614501953,
68.8062515258789,
50.63716506958008,
-18.949100494384766,
-82.07369232177734,
-100.79562377929688,
311.34289... |
[H+:20].[H+:41].[H:36][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:35])[C:26](=[C:27]([N:28]2[H:39])[H:40])[C-:25]([H:42])[C@@:8]([H:24])([C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[N:9]([H:23])[C:10](=[O:11])[C:12]([H:21])([H:22])[N-:13][C:14](=[O:15])[C:16]([H:17])([H:18])[H:19])[H:38])[H:37] | [
4.129730224609375,
3.914494037628174,
-0.8995339870452881,
4.424488067626953,
2.5336320400238037,
-0.3582110106945038,
5.276548862457275,
2.630650043487549,
0.307763010263443,
4.470492839813232,
1.753316044807434,
-1.158607006072998,
3.1665759086608887,
1.9975500106811523,
0.291938006877... | [
-705942.6875
] | [
-138.18646240234375,
-59.309539794921875,
-22.08115577697754,
-70.44501495361328,
-21.15040397644043,
-28.859920501708984,
-9.646049499511719,
-23.94475746154785,
14.294682502746582,
25.569839477539062,
25.245508193969727,
7.074783802032471,
89.95050048828125,
58.86114501953125,
129.2191... |
[H:42][c:5]1[c:6]([c:7]([c:8]([c:9]([c:4]1[C:2](=[O:3])[C:1]([H:43])([H:44])[H:45])[H:10])[C:11]([H:25])([H:26])[C:12]2=[C:13]([N:14]=[C:15]([N:16]([C:17]2=[O:18])[H:19])[N:20]([H:21])[H:22])[O:23][H:24])[O:27][C:28]([H:39])([H:40])[C:29]([H:38])([C:30]([H:31])([H:32])[H:33])[C:34]([H:35])([H:36])[H:37])[H:41] | [
0.568801999092102,
5.159924030303955,
0.2594670057296753,
0.9896150231361389,
3.7339799404144287,
-0.018912000581622124,
2.1549179553985596,
3.4524149894714355,
-0.2146269977092743,
-0.07222999632358551,
2.7096381187438965,
-0.037071000784635544,
-1.4108259677886963,
2.9725210666656494,
... | [
-706386.9375
] | [
7.364963531494141,
-0.06947962939739227,
-1.2334625720977783,
2.2480380535125732,
9.116437911987305,
1.3323707580566406,
-1.6712143421173096,
0.5315597057342529,
0.1035221740603447,
-6.062689304351807,
-11.903326034545898,
-1.3227347135543823,
9.993781089782715,
0.8310103416442871,
-1.60... |
[H:23][c:22]1[c:21]([c:20]([c:19]([c:18]2[c:17]1[C@:12]3([C:10](=[O:11])[N:9]([C:14](=[O:15])[N:13]3[H:16])[C:8]([H:40])([H:41])[C:6](=[O:7])[N:5]([H:42])[C:4]([H:43])([H:44])[C:1]([H:2])([H:3])[H:45])[C:33]([C:32]([C:31]2([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:30])[O:25][C:26]([H:27])([H:28])[H:29])[H:24] | [
6.334770202636719,
-0.32416099309921265,
-2.257957935333252,
7.126501083374023,
-1.0460549592971802,
-2.4369800090789795,
6.6564531326293945,
0.6438649892807007,
-2.6374518871307373,
6.031096935272217,
-0.244160994887352,
-0.7663059830665588,
4.957489967346191,
0.6871410012245178,
-0.493... | [
-706401
] | [
-1.4112052917480469,
-0.6467005610466003,
6.0849199295043945,
2.6532366275787354,
-1.2757145166397095,
-1.80787193775177,
1.0516655445098877,
1.641772747039795,
-2.1166467666625977,
3.1155645847320557,
-3.7789909839630127,
-2.5851242542266846,
6.841695308685303,
3.9247689247131348,
-2.42... |
[H+:38].[H:42][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[O:12][C:13]([H:18])([H:19])[C:14]([H:15])([H:16])[H:17])[O+:20]=[C:21]([H:26])[H:27])[H:28])[C:29](=[O:30])[N:31]([H:41])[C:32]2=[N:33][C:34](=[C:35]([C-:36]=[N:37]2)[H:39])[H:40].[H:23][C-:22]([H:24])[H:25] | [
2.126948118209839,
3.715812921524048,
1.7572189569473267,
2.7219760417938232,
3.3614261150360107,
0.26711899042129517,
1.9822520017623901,
3.7311160564422607,
-0.5128120183944702,
3.5455501079559326,
3.888946056365967,
0.03153099864721298,
2.970525026321411,
1.8347790241241455,
-0.012516... | [
-705956.625
] | [
-100.06739807128906,
1.2772822380065918,
-103.23348236083984,
-128.0760040283203,
-68.91211700439453,
18.86863899230957,
11.580894470214844,
-17.807655334472656,
21.462053298950195,
79.41743469238281,
24.217525482177734,
-7.411724090576172,
4.358658313751221,
144.94082641601562,
34.40766... |
[H+:36].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:40])([H:41])[C:18]([H:38])([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:25])[C@:26]3([C-:27]([C:29]([C:31]([O:33]3)([H:32])[H:34])([H:30])[H:35])[H:28])[H:37])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-8.206584930419922,
0.25842300057411194,
0.9791479706764221,
-9.04967975616455,
0.7880210280418396,
0.8681269884109497,
-7.163528919219971,
1.1945420503616333,
0.24105100333690643,
-5.980210781097412,
0.6529629826545715,
0.12644100189208984,
-5.5235819816589355,
-0.7133920192718506,
0.45... | [
-705914.4375
] | [
51.849708557128906,
-28.696563720703125,
-99.35664367675781,
-67.66716766357422,
55.55716323852539,
6.915040493011475,
-103.28817749023438,
-69.1745834350586,
76.27372741699219,
34.23417282104492,
-33.15232467651367,
-40.1015625,
-235.68170166015625,
95.79517364501953,
50.18388366699219,... |
[H+:36].[H:32][c:19]1[c:20]([c:21]([c:22]2[c:17]([c:18]1[H:33])[C@:12]3([C:10](=[O:11])[N:9]([C:14](=[O:15])[N:13]3[H:16])[C:8]([H:34])([H:35])/[C:6](=[N:5]/[C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])/[O-:7])[C:25]([C:24]([O:23]2)([H:28])[H:29])([H:26])[H:27])[H:30])[H:31... | [
2.51229190826416,
3.72025990486145,
-0.7028840184211731,
2.9593958854675293,
2.6753010749816895,
0.273034006357193,
4.012876987457275,
1.7824350595474243,
-0.2509880065917969,
4.266143798828125,
0.5975019931793213,
0.7932519912719727,
3.130565881729126,
-0.4401960074901581,
0.93462502956... | [
-705963.125
] | [
-99.14398956298828,
-32.5495719909668,
-54.19145965576172,
-87.03775024414062,
41.01875686645508,
137.82821655273438,
-218.3933868408203,
-184.0495147705078,
78.54443359375,
-122.476318359375,
3.161792516708374,
-92.52094268798828,
-41.87662124633789,
429.1826171875,
174.44937133789062,
... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[H:29])[O:30][C:31]([H:32])([H:33])[H:34])[H:35])[C:14]2=[N:13][N:12]([C:17](=[O:18])[C:16](=[C:15]2[H:20])[H:19])[C:11]([H:36])([H:37])[C:9](=[O:10])[N:8]([H:38])[C:7]([H:39])([H:40])[C:4]([H:5])([H:6])[C:3]([H:41])([H:42])[O:2][C:1]([H:43])([H:44])[H:45])[H:27] | [
-7.530713081359863,
-2.2752768993377686,
0.5004680156707764,
-6.381856918334961,
-1.5842959880828857,
0.08998700231313705,
-5.216705799102783,
-1.9946320056915283,
0.769457995891571,
-4.040156841278076,
-1.1589900255203247,
0.2803260087966919,
-3.1191248893737793,
-1.544124960899353,
0.7... | [
-706332.5
] | [
-1.2278927564620972,
-1.1826821565628052,
0.9892451167106628,
3.919450283050537,
4.0913872718811035,
-2.6003811359405518,
6.396610260009766,
-2.1567535400390625,
-1.0176739692687988,
-10.346317291259766,
2.0394225120544434,
5.10380220413208,
1.0378684997558594,
-0.14277641475200653,
-0.5... |
[H:36][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:35])[C:26](=[C:27]([N:28]2[H:39])[H:40])[C:25]([H:41])([H:42])[C@@:8]([H:24])([C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[N:9]([H:23])[C:10](=[O:11])[C:12]([H:21])([H:22])[N:13]([H:20])[C:14](=[O:15])[C:16]([H:17])([H:18])[H:19])[H:38])[H:37] | [
-3.1359670162200928,
-0.9091240167617798,
2.428231954574585,
-3.9847960472106934,
-0.2772890031337738,
1.3342939615249634,
-4.579644203186035,
0.5496529936790466,
1.726533055305481,
-4.636240005493164,
-1.0178699493408203,
0.8595070242881775,
-3.1344869136810303,
0.3046970069408417,
0.34... | [
-706400.5
] | [
-1.8878804445266724,
5.165715217590332,
-7.627847194671631,
-6.725365161895752,
-9.113849639892578,
8.082653045654297,
1.224830985069275,
-2.0760014057159424,
-2.2088348865509033,
1.1307634115219116,
4.578483581542969,
1.8088561296463013,
1.6483149528503418,
6.507406234741211,
1.45588469... |
[H:39][c:35]1[c:36]([n:37][c:32]([n:33][c:34]1[H:40])[N:31]([H:41])[C:29](=[O:30])[c:8]2[c:9]([c:10]([c:11]([c:6]([c:7]2[H:42])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[O:12][C:13]([H:18])([H:19])[C:14]([H:15])([H:16])[H:17])[O:20][C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])[H:28])[H:38] | [
-0.6226189732551575,
-3.084199905395508,
-2.6315619945526123,
-0.4725239872932434,
-3.126579999923706,
-1.113306999206543,
-1.3728569746017456,
-2.7454259395599365,
-0.6155490279197693,
-0.3161270022392273,
-4.160440921783447,
-0.789713978767395,
0.6787170171737671,
-2.4476799964904785,
... | [
-706336.6875
] | [
3.2606911659240723,
2.297147512435913,
8.854304313659668,
-6.380369186401367,
-4.7567243576049805,
-5.962106704711914,
2.1236062049865723,
-1.0865429639816284,
0.33524107933044434,
-2.506141424179077,
3.387467384338379,
-0.04200533777475357,
6.638096809387207,
7.9928059577941895,
0.86520... |
[H:25][c:22]1[c:21]([c:20]([c:19]2[c:18]([c:23]1[H:24])[C@:13]3([C:11](=[O:12])[N:10]([C:15](=[O:16])[N:14]3[H:17])[C:9]([H:37])([H:38])[C:7](=[O:8])[N:6]([H:39])[C:5]([H:40])([H:41])[C:4]([H:42])([H:43])[O:3][C:1]([H:2])([H:44])[H:45])[C:30]([C:29]([C:28]2([H:35])[H:36])([H:33])[H:34])([H:31])[H:32])[H:27])[H:26] | [
5.383656024932861,
2.621151924133301,
0.0965299978852272,
4.461794853210449,
3.134706974029541,
-0.19879500567913055,
5.68201208114624,
1.5671050548553467,
-0.7893249988555908,
4.625767230987549,
0.6690369844436646,
-1.0071649551391602,
4.358913898468018,
-0.265625,
0.18865199387073517,
... | [
-706395.1875
] | [
-0.05327656865119934,
0.36979711055755615,
0.5699625015258789,
0.14338237047195435,
0.3000696301460266,
0.3094969093799591,
3.3272905349731445,
-2.24798583984375,
-0.7354806065559387,
-2.863673686981201,
-5.073596000671387,
2.1685168743133545,
5.1771240234375,
8.955479621887207,
-0.71035... |
[H+:36].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:40])([H:41])[C:18]([H:38])([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:25])[C@@:26]([H:37])([C:27](=[C:29]([H:30])[H:35])[H:28])[O:33][C-:31]([H:32])[H:34])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-5.7915730476379395,
-0.31012099981307983,
-1.5162080526351929,
-6.728168964385986,
-0.031053999438881874,
-1.455888032913208,
-5.100934028625488,
-0.21473999321460724,
-0.3454340100288391,
-3.8941779136657715,
-0.6620259881019592,
-0.22053100168704987,
-3.082303047180176,
-1.1516649723052... | [
-705853.25
] | [
88.19525909423828,
-54.14732360839844,
-116.0111083984375,
-112.50623321533203,
27.074602127075195,
32.8501091003418,
-83.88164520263672,
21.509841918945312,
-7.300720691680908,
8.11130142211914,
-31.253822326660156,
-91.22274780273438,
-0.3893987238407135,
37.89673614501953,
214.8620147... |
[H:33][c:22]1[c:23]([c:24]([c:25]([c:20]([c:21]1[H:34])[C:13]2=[N:12][N:11]([C:16](=[O:17])[C:15](=[C:14]2[H:19])[H:18])[C:10]([H:35])([H:36])[C:8](=[O:9])[N:7]([H:37])[C:6]([H:38])([H:39])[C:5]([H:40])([H:41])[C:4]([H:42])([H:43])[O:3][C:1]([H:2])([H:44])[H:45])[O:26][C:27]([H:28])([H:29])[H:30])[H:31])[H:32] | [
-5.402822017669678,
-2.626336097717285,
-0.05115000158548355,
-4.624975204467773,
-2.5971529483795166,
-0.8246020078659058,
-5.341993808746338,
-1.4900250434875488,
0.7690079808235168,
-5.528600215911865,
-0.28720998764038086,
0.05517299845814705,
-5.215967178344727,
0.8921279907226562,
... | [
-706333.0625
] | [
-0.2839721143245697,
-1.9608227014541626,
-2.115769147872925,
-0.5623886585235596,
-0.5472255945205688,
0.4161425530910492,
1.830001711845398,
5.396472454071045,
4.513704299926758,
-3.416696786880493,
6.108354091644287,
0.5895143151283264,
5.042086124420166,
-9.970257759094238,
-1.943452... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:18])([H:19])[C:20]([H:40])([H:41])[C:21]([H:38])([H:39])[C:22](=[O:23])[N:24]3[C:31]([C:29]([O:28][C:27]([C:25]3([H:26])[H:37])([H:35])[H:36])([H:30])[H:34])([H:32])[H:33])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-7.398975849151611,
-1.6553540229797363,
-0.27184900641441345,
-7.208089828491211,
-2.1933929920196533,
0.662011981010437,
-6.833882808685303,
-0.3662239909172058,
-0.2503589987754822,
-5.489771842956543,
-0.2416830062866211,
-0.10809600353240967,
-5.000990867614746,
1.0685299634933472,
... | [
-706330.875
] | [
-2.010763645172119,
-5.2169365882873535,
-0.07712342590093613,
0.12812796235084534,
0.3993050754070282,
-0.9758797287940979,
4.0893988609313965,
6.479621410369873,
0.24405738711357117,
4.403432369232178,
3.610414743423462,
0.34701985120773315,
-5.623265266418457,
-4.1572370529174805,
-0.... |
[H:39][c:33]1[c:32]([c:31]([c:30]2[c:35]([c:34]1[H:38])[C:36](=[O:37])[N:27]([C:28]2=[O:29])[C:26]([H:42])([H:43])[C:25]([H:44])([H:45])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:24])[C:7]([H:22])([H:23])[N:8]3[C:14]([C:13]([O:12][C:10]([C:9]3([H:20])[H:21])([H:11])[H:19])([H:17])[H:18])([H:15])[H:16])[H:41])[H:40] | [
-0.9334250092506409,
-1.847424030303955,
-1.773911952972412,
-1.068127989768982,
-2.3778181076049805,
-0.6914439797401428,
-0.0263420008122921,
-2.6620469093322754,
0.1213029995560646,
-0.19900499284267426,
-2.916317939758301,
1.0808550119400024,
1.3202420473098755,
-2.2617299556732178,
... | [
-706376.25
] | [
0.3701658844947815,
5.691096782684326,
-8.191181182861328,
-9.951922416687012,
-11.364778518676758,
6.823549747467041,
5.66090202331543,
-1.3263953924179077,
4.412646293640137,
-2.6401736736297607,
-0.20128244161605835,
-2.0468077659606934,
2.917374610900879,
7.074565410614014,
-2.323931... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:18])([H:19])[C:20]([H:40])([H:41])[C:21]([H:38])([H:39])[C:22](=[O:23])[N:24]3[C:31]([C:29]([O:28][C:27]([C:25]3([H:26])[H:37])([H:35])[H:36])([H:30])[H:34])([H:32])[H:33])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-8.191344261169434,
-2.2229700088500977,
-0.0887570008635521,
-7.907544136047363,
-2.573802947998047,
-1.0861619710922241,
-7.810722827911377,
-0.8837350010871887,
0.11611299961805344,
-6.490723133087158,
-0.5644320249557495,
0.06690999865531921,
-6.183495998382568,
0.7821760177612305,
0... | [
-706328.3125
] | [
-1.222996473312378,
-5.187223434448242,
-0.8406581878662109,
0.06159035861492157,
0.24654997885227203,
1.064630150794983,
3.376312255859375,
7.136070728302002,
0.9813036918640137,
3.864542245864868,
2.493717670440674,
0.13713546097278595,
-4.064049243927002,
-3.0573277473449707,
-0.22476... |
[H:28][c:27]1[c:26]([c:25]([n:24][c:23]([c:22]1[O:21][C:18]([H:19])([H:20])[C:16](=[O:17])[C:8]2=[C:7]([N:6]([C:10](=[C:9]2[H:15])[C:11]([H:12])([H:13])[H:14])[C:5]([H:41])([H:42])[C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[C:37]([H:38])([H:39])[H:40])[N+:34](=[O:36])[O-:35])[C:30]([H:31])([H:32])[H:33])[H:29] | [
-7.000377178192139,
-2.0375499725341797,
0.42426300048828125,
-5.67062520980835,
-1.4881149530410767,
-0.07364299893379211,
-5.748396873474121,
-1.236348032951355,
-1.1329560279846191,
-4.895638942718506,
-2.250096082687378,
0.02617800049483776,
-5.258353233337402,
-0.24041399359703064,
... | [
-706279.5
] | [
4.608725547790527,
0.8815986514091492,
-2.67630672454834,
-3.0784850120544434,
2.91544771194458,
4.631783962249756,
2.0713424682617188,
0.27924543619155884,
-0.6368961930274963,
1.6733689308166504,
0.810964047908783,
-1.1581308841705322,
-7.483902931213379,
-10.520423889160156,
-2.664008... |
[H:42][c:6]1[c:7]([c:8]([c:9]([c:4]([c:5]1[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10])[C:11]2=[C:12]([C:13](=[N:14][O:15]2)[C:16](=[O:17])[N:18]([H:19])[C:20]([H:21])([H:39])[C:22]([H:37])([H:38])[N:23]3[C:29]([C:28]([O:27][C:25]([C:24]3([H:35])[H:36])([H:26])[H:34])([H:32])[H:33])([H:30])[H:31])[H:40])[H:41] | [
7.897027015686035,
0.45287901163101196,
0.6047620177268982,
8.274338722229004,
0.059578001499176025,
-0.3445979952812195,
6.54783296585083,
0.8412299752235413,
0.5044119954109192,
5.618351936340332,
-0.10111699998378754,
0.19596800208091736,
5.89251708984375,
-1.4452199935913086,
-0.0410... | [
-706313.25
] | [
5.270078182220459,
-1.6231601238250732,
0.37027260661125183,
-0.49554750323295593,
0.0536370575428009,
0.9701130986213684,
-7.730433940887451,
1.2781822681427002,
-0.7887097597122192,
-3.9930803775787354,
-1.6096595525741577,
-0.9292449355125427,
5.619296550750732,
4.047975540161133,
1.5... |
[H:18][c:10]1[c:11]([c:12]([c:13]2[c:8]([c:9]1[H:19])[C:7](=[N:6][N:5]([C:14]2=[O:15])[C:4]([H:43])([H:44])[C:1]([H:2])([H:3])[H:45])[C:20](=[O:21])[O:22][C:23]([H:24])([H:25])[C:26](=[O:27])[N:28]([H:29])[C:30]([H:31])([H:32])[C:33]([H:42])([C:34]([H:35])([H:36])[H:37])[C:38]([H:39])([H:40])[H:41])[H:16])[H:17] | [
0.3601750135421753,
3.4627819061279297,
1.1656899452209473,
-0.1362130045890808,
4.35538911819458,
0.9951059818267822,
-0.028533000499010086,
2.861768960952759,
1.7307909727096558,
0.5397019982337952,
2.7990341186523438,
-0.32218798995018005,
1.2554680109024048,
1.411025047302246,
-0.359... | [
-706025.25
] | [
-54.67887878417969,
19.538362503051758,
-257.8315124511719,
-44.060218811035156,
33.62737274169922,
-5.7878737449646,
-103.26782989501953,
-144.74057006835938,
146.22901916503906,
-131.51034545898438,
-116.78339385986328,
83.46096801757812,
-21.746797561645508,
140.5787353515625,
23.2242... |
[H+:42].[H:33][C:18]1=[C:19]([C:20](=[C:21]([C:22](=[C-:17]1)[O:23][C:24]([H:28])([H:29])[C:25]([H:26])([H:27])[C:12]2=[N+:13]([C:14](=[O:15])[N:9]([C:10]2=[O:11])[C:8]([H:34])([H:35])[C:6](=[O:7])[N:5]([H:36])[C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C-:2]([H:41])[C:1]([H:43])([H:44])[H:45])[H:16])[H:30])[H:31])[H:32... | [
-7.019670009613037,
-2.420048952102661,
0.5099809765815735,
-6.1976847648620605,
-1.0869959592819214,
0.4680910110473633,
-5.33335018157959,
-0.7701500058174133,
-0.8004810214042664,
-4.775742053985596,
0.48575499653816223,
-0.8374959826469421,
-3.8082730770111084,
0.5025680065155029,
0.... | [
-705804.5
] | [
-49.781227111816406,
-22.704395294189453,
-79.08563995361328,
-82.26642608642578,
39.08903503417969,
101.81919860839844,
-317.8241882324219,
86.6642837524414,
-25.657272338867188,
-247.35919189453125,
5.687323570251465,
261.9697570800781,
-126.43192291259766,
75.99952697753906,
336.33673... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:21]([H:33])([H:34])[N:14]2[C:12](=[O:13])[C:11](=[C:10]([H:35])[N:9]([H:36])[C:8]([H:37])([H:38])[C:5]([H:6])([H:7])[C:4]([H:39])([H:40])[O:3][C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[C:18](=[O:19])[N:17]([C:15]2=[O:16])[H:20])[H:28])[H:29] | [
-3.1961989402770996,
-1.1961770057678223,
-2.3109021186828613,
-3.14188289642334,
-2.364928960800171,
-1.3319849967956543,
-3.399250030517578,
-2.0226809978485107,
0.013950999826192856,
-4.7188568115234375,
-1.6398119926452637,
0.3339270055294037,
-4.886192798614502,
-0.12407799810171127,
... | [
-706394.375
] | [
-0.7509674429893494,
-4.482793807983398,
8.233678817749023,
3.537541389465332,
-1.0627636909484863,
-9.190709114074707,
1.7116568088531494,
3.535792350769043,
6.075366497039795,
-7.364484786987305,
4.155057430267334,
1.1308298110961914,
6.702383995056152,
-7.190401554107666,
2.2784874439... |
[H:42][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[O:12][C:13]([H:18])([H:19])[C:14]([H:15])([H:16])[H:17])[O+:20]=[C:21]([H:26])[H:27])[H:28])[C:29](=[O:30])[N:31]([H:41])[c:32]2[c:37]([n:36][c:35]([c:34]([n:33]2)[H:40])[H:39])[H:38].[H:23][C-:22]([H:24])[H:25] | [
-2.0720229148864746,
-4.810227870941162,
0.4829230010509491,
-1.0952379703521729,
-3.5766990184783936,
0.337458997964859,
-0.5416160225868225,
-3.3560009002685547,
1.2595850229263306,
-0.4659860134124756,
-3.6862831115722656,
-0.5057259798049927,
-2.0750319957733154,
-2.6386940479278564,
... | [
-705934.4375
] | [
-42.36207962036133,
13.077740669250488,
-63.9053840637207,
-68.12043762207031,
-53.81663131713867,
9.842194557189941,
-8.014948844909668,
-0.23285849392414093,
-3.819063425064087,
26.98261260986328,
-8.059253692626953,
-15.583183288574219,
-5.207050323486328,
105.4934310913086,
19.450229... |
[H:28][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[O:20][C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])[O:12][C:13]([H:18])([H:19])[C:14]([H:15])([H:16])[H:17])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[H:42])[C:29](=[O:30])[N:31]([H:41])[c:32]2[c:37]([n:36][c:35]([c:34]([n:33]2)[H:40])[H:39])[H:38] | [
-4.139975070953369,
-4.027141094207764,
-0.057721998542547226,
-2.829763889312744,
-3.2576639652252197,
-0.12717600166797638,
-2.2170960903167725,
-3.4690840244293213,
0.7594900131225586,
-2.2660739421844482,
-3.5473148822784424,
-1.0233529806137085,
-3.1527609825134277,
-1.880216002464294... | [
-706336.8125
] | [
7.398475170135498,
7.59195613861084,
-0.6672793030738831,
-0.4724690616130829,
-9.739994049072266,
0.4081038534641266,
-0.12667295336723328,
1.410647988319397,
-2.9977829456329346,
0.21253588795661926,
1.441683292388916,
2.870084047317505,
-0.18567585945129395,
8.80487060546875,
-0.82346... |
[H+:24].[H+:42].[H:43]/[C-:26]=[N+:27]\1/[C:28](=[O:29])[C-:30]2[C:31](=[C:32]([C:33](=[C:34]([C:35]2=[C:36]1[O-:37])[H:38])[H:39])[H:40])[H:41].[H:44][C:25](=[C:2](/[N+:3](=[C:5](/[H:6])\[C:7]([H:22])([H:23])[N:8]1[C:14]([C:13]([O:12][C:10]([C:9]1([H:20])[H:21])([H:11])[H:19])([H:17])[H:18])([H:15])[H:16])/[H:4])[O-:1... | [
2.047581911087036,
2.077807903289795,
0.9112319946289062,
1.7557990550994873,
1.7707710266113281,
-0.284153014421463,
2.577353000640869,
1.8029069900512695,
-1.3835289478302002,
2.1085550785064697,
1.3680360317230225,
-2.268990993499756,
3.8752050399780273,
1.6896450519561768,
-1.4009109... | [
-705867.6875
] | [
-18.640005111694336,
-35.91792297363281,
-94.3731689453125,
-49.79979705810547,
61.608219146728516,
20.797632217407227,
-199.70037841796875,
-59.74109649658203,
-40.60972213745117,
12.344311714172363,
25.818750381469727,
47.91488265991211,
55.654666900634766,
104.58866882324219,
219.9033... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:40])([H:41])[C:18]([H:38])([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:25])[C@:26]3([C:27]([C:29]([C:31]([O:33]3)([H:32])[H:34])([H:30])[H:35])([H:28])[H:36])[H:37])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-7.837753772735596,
-0.3892059922218323,
-1.2609690427780151,
-7.42304801940918,
-0.4302639961242676,
-2.2731399536132812,
-7.0195231437683105,
-1.068640947341919,
-0.3391900062561035,
-5.745266914367676,
-0.6367809772491455,
-0.1533849984407425,
-4.987924098968506,
-1.361907958984375,
0... | [
-706333.75
] | [
-2.9952688217163086,
2.808497428894043,
-3.5863213539123535,
-0.16942299902439117,
0.3089241683483124,
0.997864842414856,
5.352109432220459,
-3.117511749267578,
4.774177074432373,
4.659250736236572,
0.4747956395149231,
1.7847851514816284,
-4.721918106079102,
0.031010406091809273,
-2.1167... |
[H+:40].[H:33][c:22]1[c:23]([c:24]([c:25]([c:20]([c:21]1[H:34])[C:13]2=[N:12][N:11]([C:16](=[O:17])[C:15](=[C:14]2[H:19])[H:18])[C:10]([H:35])([H:36])[C:8](=[O:9])[N:7]([H:37])[C:6]([H:38])([H:39])[C-:5]([H:41])[C:4]([H:42])([H:43])[O:3][C:1]([H:2])([H:44])[H:45])[O:26][C:27]([H:28])([H:29])[H:30])[H:31])[H:32] | [
3.2096099853515625,
1.7186540365219116,
-1.681391954421997,
3.5114200115203857,
1.8279789686203003,
-2.83243989944458,
2.2785110473632812,
2.695349931716919,
-1.4781099557876587,
1.8145439624786377,
2.5451319217681885,
-0.11523400247097015,
0.6105920076370239,
3.3521130084991455,
-0.0238... | [
-705941
] | [
-69.47880554199219,
-24.98631477355957,
-177.6344451904297,
-8.545103073120117,
-6.429141998291016,
52.947566986083984,
-26.81496810913086,
6.0609211921691895,
65.10783386230469,
-14.315140724182129,
-16.62752914428711,
46.2293701171875,
-33.295440673828125,
123.74742889404297,
145.42279... |
[H:31][c:26]1[c:27]([c:28]([c:23]([c:24]([c:25]1[H:32])[H:33])[O:22][C:21]([H:34])([H:35])[C:19](=[O:20])[N:18]([H:36])[C:11]2=[C:10]([N:9]([N:13]=[C:12]2[C:14]([H:15])([H:16])[H:17])[C:8]([H:41])([H:42])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[C:37]([H:38])([H:39])[H:40])[H:29])[H:30] | [
-3.3240458965301514,
-1.0514580011367798,
-2.53951096534729,
-4.3372650146484375,
-1.3910419940948486,
-1.6475830078125,
-5.290928840637207,
-0.902974009513855,
-2.0177319049835205,
-4.501890182495117,
-2.495033025741577,
-1.5105630159378052,
-4.239692211151123,
-0.9156699776649475,
-0.5... | [
-705973.25
] | [
-77.84228515625,
68.09105682373047,
-181.20774841308594,
-149.79306030273438,
-128.77560424804688,
-167.5609130859375,
8.350050926208496,
-26.854169845581055,
-6.407811641693115,
1.7045975923538208,
7.1759748458862305,
-23.472980499267578,
50.193294525146484,
140.180419921875,
320.018768... |
[H:11][c:8]1[c:7]([c:6]([c:5]([c:4]([c:9]1[H:10])[O:3][C:1]([H:2])([H:44])[H:45])[H:43])[C:13]2=[N:14][O:15][C:16](=[N:17]2)[C:18]([H:19])([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[C:25](=[O:26])[N:27]3[C:33]([C:32]([O:31][C:30]([C:28]3([H:29])[H:40])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:12] | [
-6.799519062042236,
-1.1909420490264893,
-0.21365199983119965,
-6.578319072723389,
-2.1167149543762207,
-0.7546899914741516,
-5.804941177368164,
-0.21799099445343018,
-0.4237369894981384,
-4.53247594833374,
-0.487762987613678,
-0.02921999990940094,
-3.597978115081787,
0.5178629755973816,
... | [
-706329.5625
] | [
-3.6798031330108643,
-3.8061013221740723,
0.8572525382041931,
0.008218925446271896,
0.7852910161018372,
0.7805951833724976,
6.034592151641846,
4.761289596557617,
-0.810401976108551,
4.160991668701172,
0.8018012046813965,
0.7549328207969666,
-0.12704412639141083,
-3.253345012664795,
1.292... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:18])([H:19])[C:20]([H:40])([H:41])[C:21]([H:38])([H:39])[C:22](=[O:23])[N:24]3[C:31]([C:29]([O:28][C:27]([C:25]3([H:26])[H:37])([H:35])[H:36])([H:30])[H:34])([H:32])[H:33])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-6.334424018859863,
-3.4035089015960693,
-0.484250009059906,
-7.296288013458252,
-3.8777658939361572,
-0.2959670126438141,
-6.422581195831299,
-2.1228039264678955,
0.09319400042295456,
-5.34821081161499,
-1.2961089611053467,
0.019065000116825104,
-5.503702163696289,
-0.043880000710487366,
... | [
-706326.875
] | [
0.5642836093902588,
-4.951867580413818,
-2.362844467163086,
2.0677030086517334,
-0.10817059874534607,
-0.8916900157928467,
0.6264692544937134,
7.294497489929199,
2.910358190536499,
2.8866512775421143,
4.015076160430908,
0.4642714560031891,
-2.5849688053131104,
-4.378509044647217,
-0.7929... |
[H:13][c:10]1[c:11]([c:6]([c:7]([c:8]([c:9]1[C:14](=[O:15])[C:16]([H:39])([H:40])[C:17]([H:37])([H:38])[N:18]([H:19])[C@:20]([H:21])([C:22](=[O:23])[O:24][H:25])[C:26]([H:35])([H:36])[C:27]2=[C:28]([N:29]=[C:30]([N:31]2[H:32])[H:33])[H:34])[H:41])[H:42])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[H:12] | [
-4.445969104766846,
-3.1169910430908203,
1.5265309810638428,
-3.5564401149749756,
-3.0838260650634766,
0.13190899789333344,
-3.932252883911133,
-3.7448930740356445,
-0.5776219964027405,
-2.5894579887390137,
-3.2999420166015625,
0.28047001361846924,
-3.862075090408325,
-2.032283067703247,
... | [
-705921.125
] | [
-104.01881408691406,
-19.873716354370117,
-253.3337860107422,
-133.53005981445312,
-10.766073226928711,
35.00581359863281,
-14.647780418395996,
-68.42850494384766,
-2.052401304244995,
88.6930923461914,
-2.786069869995117,
15.272147178649902,
48.7559814453125,
132.49696350097656,
47.89120... |
[H+:42].[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[N:23]2[C:24](=[O:25])[C@:19]([C:20]([C:21]2=[O:22])([H:37])[H:38])([H:39])[N:12]3[C:11]([C-:9]([N:8]([C:14]([C:13]3([H:17])[H:18])([H:15])[H:16])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[H:10])([H:40])[H:41])[H:32])[H:33] | [
-7.4876179695129395,
-1.1633650064468384,
-0.34810900688171387,
-6.54708194732666,
0.0912109985947609,
-0.4788540005683899,
-6.983148097991943,
0.9837960004806519,
0.11174900084733963,
-6.549149990081787,
0.4482960104942322,
-1.525527000427246,
-5.37640380859375,
-0.38495999574661255,
-0... | [
-705956.25
] | [
-63.842769622802734,
20.022266387939453,
-65.77821350097656,
-168.59280395507812,
4.3212432861328125,
-23.68339729309082,
22.945905685424805,
-35.47834014892578,
-12.285867691040039,
-1.8395582437515259,
-4.145104885101318,
6.009208679199219,
98.94401550292969,
26.031164169311523,
49.442... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][O:14][C:15](=[N:16]2)[C:17]([H:18])([H:19])[C:20]([H:40])([H:41])[C:21]([H:38])([H:39])[C:22](=[O:23])[N:24]3[C:31]([C:29]([O:28][C:27]([C:25]3([H:26])[H:37])([H:35])[H:36])([H:30])[H:34])([H:32])[H:33])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-7.944934844970703,
-0.012912999838590622,
-0.9814180135726929,
-8.870956420898438,
-0.5496169924736023,
-1.1809649467468262,
-6.991454124450684,
-1.0019819736480713,
-0.6730549931526184,
-5.7249979972839355,
-0.619841992855072,
-0.3730289936065674,
-5.273518085479736,
0.6976119875907898,
... | [
-706329.625
] | [
-3.6557130813598633,
4.104833126068115,
-1.2187086343765259,
1.1198608875274658,
1.9606661796569824,
0.14440098404884338,
5.980212688446045,
-4.778169631958008,
1.8556272983551025,
5.041245460510254,
0.015346895903348923,
1.2750232219696045,
-9.862811088562012,
-2.001509428024292,
-2.407... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:21]([H:33])([H:34])[N:14]2[C:12](=[O:13])[C:11](=[C:10]([H:35])[N:9]([H:36])[C:8]([H:37])([H:38])[C:5]([H:6])([H:7])[C:4]([H:39])([H:40])[O:3][C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[C:18](=[O:19])[N:17]([C:15]2=[O:16])[H:20])[H:28])[H:29] | [
-7.0660400390625,
-2.5205368995666504,
1.2581379413604736,
-6.10784912109375,
-1.3509559631347656,
1.0990819931030273,
-6.1041131019592285,
-0.9639999866485596,
-0.2615399956703186,
-5.452201843261719,
0.24532300233840942,
-0.5388659834861755,
-3.921971082687378,
0.15725700557231903,
-0.... | [
-706391.9375
] | [
5.983387470245361,
8.09886360168457,
-2.9846818447113037,
-1.0350924730300903,
-2.864471673965454,
3.4889285564422607,
-3.354480266571045,
-5.024371147155762,
-0.2107607126235962,
7.35444450378418,
2.569758415222168,
-1.9360580444335938,
-8.803560256958008,
3.9225051403045654,
-0.6422667... |
[H+:16].[H+:19].[H:44][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[C:22]([H:42])([H:43])[N:23]([C:24](=[O:25])[c:26]2[c:31]([n:30][c:29]([c:28]([n:27]2)[H:37])[C:33]([H:34])([H:35])[H:36])[H:32])[C:38]([H:39])([H:40])[H:41])[O:17][C-:18]([H:20])[H:21])[O:12][C-:13]([H:14])[H:15])[O:5][C:1]([H:2])([H:3])[H:4])[H:45] | [
-5.7112321853637695,
-1.2466570138931274,
-0.4383940100669861,
-5.788425922393799,
-0.6692559719085693,
-1.433374047279358,
-4.924454212188721,
-1.9773759841918945,
-0.7871840000152588,
-6.650872230529785,
-1.676481008529663,
-0.1814890056848526,
-5.240784168243408,
-0.5936629772186279,
... | [
-705887.875
] | [
-110.06730651855469,
-251.1899871826172,
-392.43280029296875,
-22.217344284057617,
-10.706259727478027,
7.119594573974609,
-35.131351470947266,
-21.188941955566406,
-2.9524667263031006,
-19.469953536987305,
-12.138498306274414,
2.170348882675171,
161.50143432617188,
284.249755859375,
398... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.