smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
-0.4728209972381592,
-0.16747500002384186,
0.014837999828159809,
0.9527919888496399,
-0.10864599794149399,
0.10376899689435959,
2.1650021076202393,
0.009952999651432037,
-0.050161998718976974,
-0.5193380117416382,
1.9402769804000854,
0.10708899796009064,
-2.0611391067504883,
1.217674016952... | [
-154398.25
] | [
-45.99616622924805,
20.43193817138672,
3.976440906524658,
92.389892578125,
4.752114772796631,
-17.99310874938965,
-33.231849670410156,
7.182816982269287,
14.707367897033691,
-3.420243501663208,
-21.506309509277344,
-3.7540972232818604,
10.201126098632812,
-15.16124153137207,
-2.709337711... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.5503349900245667,
0.11849799752235413,
0.1425890028476715,
-1.0354650020599365,
-0.32376500964164734,
0.11678899824619293,
-2.278140068054199,
-0.06668800115585327,
-0.12363000214099884,
0.966143012046814,
-1.8081669807434082,
0.041092999279499054,
2.3308329582214355,
-0.7722600102424622... | [
-154367.671875
] | [
-25.443313598632812,
68.4313735961914,
-66.8255615234375,
-77.80420684814453,
59.72270965576172,
-21.431987762451172,
86.21929931640625,
-40.78394317626953,
52.66460037231445,
23.14143943786621,
7.328333854675293,
-4.663473606109619,
91.50997924804688,
15.062960624694824,
-15.88955593109... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1200449466705322,
-0.2245599925518036,
0.23089200258255005,
0.27810999751091003,
-0.43091899156570435,
0.3134849965572357,
1.1627110242843628,
0.6482340097427368,
0.311039000749588,
0.4485589861869812,
-1.0743809938430786,
1.2723679542541504,
1.9827970266342163,
0.5299180150032043,
0.... | [
-154352.015625
] | [
-151.69859313964844,
86.77162170410156,
-110.38238525390625,
-38.11286163330078,
-65.60728454589844,
116.69696044921875,
36.75480651855469,
119.54822540283203,
-88.58344268798828,
6.023721694946289,
7.720146656036377,
-47.059295654296875,
14.615549087524414,
21.021625518798828,
12.887846... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
1.09853994846344,
-0.4712640047073364,
0.015150000341236591,
0.7746890187263489,
0.7954949736595154,
0.06764300167560577,
-1.0547829866409302,
-0.17751599848270416,
-0.0448249988257885,
1.997683048248291,
-1.0561039447784424,
-0.08956500142812729,
1.136191964149475,
1.7066919803619385,
0... | [
-154380.390625
] | [
-54.433799743652344,
-66.8907241821289,
-10.935563087463379,
-26.45165252685547,
-31.632190704345703,
-19.408174514770508,
-103.35648345947266,
-291.42242431640625,
50.08927917480469,
1.5460177659988403,
8.733682632446289,
7.848611354827881,
59.39310836791992,
91.08557891845703,
-0.12260... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1521320343017578,
-0.04221099987626076,
0.10440800338983536,
0.3011220097541809,
-0.1592250019311905,
0.5154790282249451,
1.323091983795166,
0.6839309930801392,
-0.04763299971818924,
0.4003010094165802,
-0.5762180089950562,
1.4817850589752197,
2.1944661140441895,
0.9777640104293823,
0... | [
-154390.453125
] | [
-29.764928817749023,
17.080461502075195,
-11.859415054321289,
-54.179901123046875,
-8.845842361450195,
-2.9231009483337402,
12.86048412322998,
-17.086732864379883,
14.240866661071777,
0.7995232343673706,
-3.6037278175354004,
24.587631225585938,
5.712943077087402,
-7.676201343536377,
8.54... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.1837410032749176,
1.1777700185775757,
-0.0017089999746531248,
-1.123553991317749,
0.13742999732494354,
0.007209999952465296,
1.0100270509719849,
0.4807569980621338,
-0.02137400023639202,
-0.3031579852104187,
2.232203960418701,
-0.0015219999477267265,
-2.1855950355529785,
0.3013710081577... | [
-154399.046875
] | [
47.875770568847656,
-28.032888412475586,
-2.8581535816192627,
-3.719816207885742,
-5.6490607261657715,
-2.5362091064453125,
-19.29119300842285,
14.341487884521484,
13.022475242614746,
-4.701958179473877,
11.064471244812012,
0.32102546095848083,
-5.132222652435303,
-11.299843788146973,
-1... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.141461968421936,
-0.12190400063991547,
0.1125819981098175,
0.3021799921989441,
-0.30331701040267944,
0.534296989440918,
1.1697670221328735,
0.7418709993362427,
0.08801499754190445,
0.625124990940094,
-0.925387978553772,
1.4576690196990967,
2.099045991897583,
0.9351279735565186,
0.6346... | [
-154384.140625
] | [
-7.65323543548584,
-1.8039610385894775,
4.568973064422607,
-0.18695180118083954,
-49.01026153564453,
7.936639785766602,
32.58584213256836,
-0.3029073178768158,
-24.265405654907227,
-30.981733322143555,
27.949291229248047,
-36.989566802978516,
-14.783181190490723,
14.454568862915039,
-2.1... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.007155000232160091,
0.5522329807281494,
-0.07403499633073807,
-1.3015060424804688,
0.09602700173854828,
-0.04389899969100952,
-2.4628219604492188,
-0.19748200476169586,
0.09441299736499786,
2.7547099590301514,
-0.7435299754142761,
0.1926410049200058,
0.1528960019350052,
1.58898198604583... | [
-154342.46875
] | [
58.13066864013672,
-48.92436599731445,
4.351111888885498,
-76.87029266357422,
-8.245731353759766,
-0.05363231524825096,
-36.58562469482422,
-20.190404891967773,
-11.899571418762207,
-12.05996322631836,
-12.653390884399414,
-4.845385551452637,
18.7374267578125,
15.321454048156738,
0.29325... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
-0.4844450056552887,
0.13968899846076965,
-0.006845000199973583,
0.9731209874153137,
-0.06192300096154213,
-0.027643999084830284,
2.190150022506714,
-0.11071000248193741,
-0.002369999885559082,
-0.8135700225830078,
-1.9118800163269043,
0.11828800290822983,
-2.2076520919799805,
-0.838777005... | [
-154401.859375
] | [
10.978933334350586,
-8.62961196899414,
-0.8276947736740112,
46.50604248046875,
-0.015215269289910793,
1.5323594808578491,
-46.144283294677734,
7.386662006378174,
3.414602518081665,
-3.6625256538391113,
7.520473480224609,
-1.6173863410949707,
-5.742883682250977,
-7.029628753662109,
1.1430... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.3243370056152344,
0.1884710043668747,
-0.031304001808166504,
-0.02304000034928322,
0.9290819764137268,
0.0286640003323555,
1.1787070035934448,
0.14321400225162506,
-0.0444520004093647,
-2.2341859340667725,
0.9172000288963318,
-0.2756499946117401,
0.008875999599695206,
1.792930006980896,... | [
-154410.640625
] | [
-30.877941131591797,
71.00260162353516,
-31.99994659423828,
4.588723182678223,
53.465118408203125,
36.50836944580078,
71.77921295166016,
-65.58316802978516,
8.732943534851074,
30.18077850341797,
-27.225460052490234,
15.677364349365234,
-3.708195209503174,
-10.440478324890137,
-11.6480026... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.059762001037597656,
0.5618929862976074,
-0.07927300035953522,
1.3282430171966553,
0.20028799772262573,
-0.003585000056773424,
2.4791340827941895,
-0.2576479911804199,
0.03345099836587906,
-2.6655449867248535,
-0.805217981338501,
-0.053605999797582626,
-0.21080799400806427,
1.63432896137... | [
-154345.40625
] | [
45.957454681396484,
13.142441749572754,
14.944554328918457,
85.75894927978516,
-43.124732971191406,
-10.950196266174316,
-76.99854278564453,
31.387081146240234,
2.85969877243042,
-3.7457287311553955,
-11.428717613220215,
-1.4455324411392212,
-22.31304168701172,
-7.615133762359619,
-2.153... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.21205000579357147,
1.1068739891052246,
-0.001756999990902841,
1.1582399606704712,
0.04878599941730499,
-0.12470000237226486,
-0.9390169978141785,
-0.60555100440979,
0.10546199977397919,
0.5895479917526245,
2.168734073638916,
0.4733099937438965,
2.3229939937591553,
-0.012393999844789505,
... | [
-154381.953125
] | [
152.5772247314453,
57.718421936035156,
20.035022735595703,
-6.817790508270264,
19.28765106201172,
51.969539642333984,
-13.685898780822754,
-46.40328598022461,
-65.41036987304688,
-31.1291561126709,
-56.742401123046875,
-49.998451232910156,
-63.413177490234375,
3.5408260822296143,
-8.2653... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.2616050243377686,
0.2285030037164688,
-0.14117400348186493,
-0.0325080007314682,
0.8831549882888794,
0.09068100154399872,
1.1545939445495605,
0.021554000675678253,
0.025797000154852867,
-2.0892820358276367,
0.9167630076408386,
-0.34883299469947815,
0.024493999779224396,
1.60864400863647... | [
-154407.28125
] | [
-88.51863098144531,
-42.73454666137695,
32.13927459716797,
63.8934211730957,
65.43832397460938,
4.41952657699585,
39.33890914916992,
-2.5249593257904053,
7.172834396362305,
-4.104787349700928,
6.440125465393066,
-11.307595252990723,
9.22850513458252,
-7.317905426025391,
13.63041496276855... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.956371009349823,
-0.6552860140800476,
-0.01857900060713291,
0.9106130003929138,
0.6560099720954895,
-0.030427999794483185,
-1.0936319828033447,
-0.09484100341796875,
-0.05142199993133545,
1.8171709775924683,
-1.2958970069885254,
0.11062599718570709,
1.6557550430297852,
1.4755699634552002... | [
-154419.484375
] | [
-5.4682464599609375,
-34.262306213378906,
15.033519744873047,
3.0435829162597656,
70.09207916259766,
9.290620803833008,
-27.4838809967041,
-12.809822082519531,
29.021570205688477,
-3.874458074569702,
0.20560713112354279,
-8.37399673461914,
-18.034448623657227,
-19.649492263793945,
3.4189... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.6342549920082092,
0.9516739845275879,
-0.07191599905490875,
-0.8013200163841248,
0.8025000095367432,
0.040341999381780624,
1.162343978881836,
-0.21836400032043457,
0.013226999901235104,
1.2342309951782227,
1.9419670104980469,
0.1658640056848526,
-1.5447009801864624,
1.548882007598877,
... | [
-154381.265625
] | [
12.25661849975586,
148.44422912597656,
46.83358383178711,
16.3885498046875,
-3.270705461502075,
-27.398330688476562,
-31.729331970214844,
-118.8636245727539,
-9.738285064697266,
-34.883270263671875,
-48.82982635498047,
-25.08860206604004,
-13.275372505187988,
16.124061584472656,
2.244532... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.011629999615252018,
0.5225250124931335,
-0.1610579937696457,
-1.2982380390167236,
0.25326499342918396,
-0.025443999096751213,
-2.3529670238494873,
-0.26579299569129944,
0.1460539996623993,
2.7299859523773193,
-0.5754380226135254,
0.16158999502658844,
0.3810720145702362,
1.51921296119689... | [
-154324.59375
] | [
143.8563690185547,
-1.5865182876586914,
44.0473747253418,
-73.3868637084961,
-23.45401954650879,
-5.681288719177246,
-99.51411437988281,
-13.683542251586914,
-21.487319946289062,
76.14348602294922,
-104.16755676269531,
2.0218961238861084,
-4.7197418212890625,
-24.86104965209961,
-25.6104... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.5743200182914734,
1.0656189918518066,
-0.02709300071001053,
-1.1059809923171997,
-0.2622950077056885,
-0.022362999618053436,
0.7558619976043701,
0.7879379987716675,
0.026492999866604805,
-1.1367969512939453,
2.0007851123809814,
0.05093900114297867,
-2.1506381034851074,
-0.49095198512077... | [
-154395.9375
] | [
3.635331153869629,
-24.087106704711914,
11.281510353088379,
20.158716201782227,
-14.10748291015625,
13.2537260055542,
34.14837646484375,
48.7108268737793,
-16.77762794494629,
13.271868705749512,
-11.567244529724121,
-4.623693943023682,
3.3464438915252686,
-9.963712692260742,
-10.58025360... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1550430059432983,
-0.17037199437618256,
-0.04731399938464165,
0.24635100364685059,
-0.2745110094547272,
0.4844210147857666,
1.2727420330047607,
0.673812985420227,
0.07341799885034561,
0.1702360063791275,
-0.6727690100669861,
1.4993679523468018,
2.1184980869293213,
0.9413579702377319,
... | [
-154382.71875
] | [
-40.5925407409668,
46.41960525512695,
13.469171524047852,
-37.90859603881836,
5.054715156555176,
-14.539358139038086,
2.8565943241119385,
67.41702270507812,
-42.92710494995117,
18.269847869873047,
-6.420562744140625,
-8.367188453674316,
17.467609405517578,
-3.4647068977355957,
33.7735710... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.391090989112854,
0.3235490024089813,
-0.12403099983930588,
-0.22307799756526947,
0.8234670162200928,
-0.018512999638915062,
-1.2963049411773682,
-0.06336099654436111,
0.1576559990644455,
2.0478150844573975,
1.3220289945602417,
0.05803700163960457,
0.1411440074443817,
1.5693769454956055,
... | [
-154367.75
] | [
52.672908782958984,
-95.4644775390625,
47.09553909301758,
142.03466796875,
-4.777675151824951,
90.72116088867188,
-123.54345703125,
-60.72056198120117,
-24.114702224731445,
-25.304176330566406,
-51.66608810424805,
-21.766761779785156,
-41.42707824707031,
-39.592437744140625,
-25.85670852... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
-1.5818029642105103,
-0.8426259756088257,
0.06045300140976906,
-0.41393399238586426,
0.08863300085067749,
-0.2293650060892105,
1.07088303565979,
-0.07099500298500061,
-0.08178599923849106,
-1.7771810293197632,
-0.6554120182991028,
1.2524009943008423,
-2.252717971801758,
-0.5933799743652344... | [
-154373.703125
] | [
78.84835815429688,
-62.793582916259766,
25.70221710205078,
8.462010383605957,
134.5712432861328,
100.12114715576172,
145.6632537841797,
-79.53520202636719,
-0.6087056398391724,
-3.0025901794433594,
-11.913054466247559,
-78.85238647460938,
-28.078357696533203,
0.013199374079704285,
9.4508... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.2896490097045898,
0.13434599339962006,
-0.1147100031375885,
0.077224001288414,
1.0312119722366333,
0.0772790014743805,
-1.075273036956787,
0.18984700739383698,
0.01322299987077713,
2.2857000827789307,
0.6608719825744629,
-0.4003010094165802,
0.15625199675559998,
1.617967963218689,
1.04... | [
-154412.96875
] | [
19.142333984375,
-1.8355892896652222,
13.341056823730469,
28.27964973449707,
41.3278923034668,
-4.612727642059326,
-40.63719940185547,
-18.39599609375,
-0.2811475098133087,
-29.466259002685547,
-18.987274169921875,
7.463996410369873,
-1.8164335489273071,
-17.18138313293457,
-20.773277282... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.04836700111627579,
1.1405349969863892,
-0.026023000478744507,
1.057981014251709,
0.32610300183296204,
-0.0012379999971017241,
-1.068037986755371,
0.2946310043334961,
0.06272800266742706,
-0.08577600121498108,
2.2668230533599854,
-0.16858099400997162,
2.065006971359253,
0.594331026077270... | [
-154389.640625
] | [
-25.810556411743164,
101.6157455444336,
-1.542361855506897,
48.56324005126953,
61.35810470581055,
7.861016273498535,
-19.444053649902344,
-16.2929630279541,
-24.25426483154297,
1.1249788999557495,
-41.76151657104492,
13.599263191223145,
20.669307708740234,
9.313862800598145,
-8.840333938... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.1440490037202835,
1.109194040298462,
0.016238000243902206,
-1.042227029800415,
0.43263500928878784,
-0.008330999873578548,
1.1571520566940308,
0.21245400607585907,
-0.008919999934732914,
0.0938350036740303,
2.238603115081787,
-0.05911000072956085,
-1.9333419799804688,
0.9302380084991455,... | [
-154382.515625
] | [
34.12872314453125,
81.92711639404297,
-13.831527709960938,
26.19302749633789,
-26.65052032470703,
5.166807174682617,
-82.12149047851562,
-3.2999584674835205,
6.256992816925049,
19.66823387145996,
-37.268653869628906,
6.898157119750977,
-57.33575439453125,
7.038273334503174,
-1.9155883789... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
0.0052720000967383385,
0.43762800097465515,
-0.0702190026640892,
-1.3951760530471802,
0.16238699853420258,
-0.03488700091838837,
-2.515397071838379,
-0.20890900492668152,
0.05708799883723259,
2.788925886154175,
-0.7353349924087524,
0.2519040107727051,
0.32370200753211975,
1.429239988327026... | [
-154344.53125
] | [
2.9747304916381836,
31.199115753173828,
26.23374366760254,
43.85592269897461,
-9.3638277053833,
-7.7658257484436035,
-92.18246459960938,
-9.299173355102539,
0.4146496057510376,
-33.67113494873047,
31.026958465576172,
-13.008747100830078,
0.26928454637527466,
18.772214889526367,
-8.543032... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.8957710266113281,
0.6947410106658936,
0.02907700091600418,
0.9311869740486145,
-0.6630719900131226,
-0.044902998954057693,
-1.0799130201339722,
0.04323900118470192,
0.004579999949783087,
1.7980899810791016,
1.3510669469833374,
0.06844600290060043,
1.7624189853668213,
-1.3790479898452759,... | [
-154419.796875
] | [
50.52210235595703,
-0.3015744388103485,
-16.582691192626953,
2.895256757736206,
9.662193298339844,
22.895109176635742,
-14.378121376037598,
55.29508972167969,
-1.4259486198425293,
-26.082120895385742,
-13.059714317321777,
-2.625596284866333,
-23.630495071411133,
7.177407264709473,
-5.524... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
-0.06945399940013885,
0.8583449721336365,
-0.08368299901485443,
1.1849110126495361,
0.1949629932641983,
-0.14030900597572327,
2.1999828815460205,
-0.4570449888706207,
0.04640299826860428,
-2.318774938583374,
-1.095777988433838,
0.24601499736309052,
0.09088599681854248,
1.9367990493774414,
... | [
-154340.390625
] | [
51.20977783203125,
64.75316619873047,
26.10008430480957,
35.3036003112793,
-57.27660369873047,
-0.48492729663848877,
-60.0907096862793,
32.40617370605469,
-6.1049885749816895,
-36.570220947265625,
7.748333930969238,
16.678783416748047,
-10.076257705688477,
-14.301079750061035,
-11.153417... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.9394829869270325,
-0.6247119903564453,
0.011145999655127525,
0.8717600107192993,
0.7103649973869324,
-0.01707799918949604,
-1.0968739986419678,
-0.14331699907779694,
0.05209200084209442,
1.9427059888839722,
-1.1593780517578125,
0.10850699990987778,
1.6967849731445312,
1.4396610260009766,... | [
-154415.96875
] | [
80.73696899414062,
-6.268252372741699,
-1.7882524728775024,
0.4983377456665039,
24.75580406188965,
5.494487762451172,
36.083187103271484,
-29.006189346313477,
-30.683879852294922,
-42.586727142333984,
10.34719467163086,
-8.842155456542969,
-25.962692260742188,
-3.673203945159912,
-1.3196... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.03591100126504898,
0.5752289891242981,
-0.07614599913358688,
-1.3459140062332153,
0.11062300205230713,
-0.07186300307512283,
-2.526531934738159,
-0.2380249947309494,
0.09855800122022629,
2.6690399646759033,
-0.9934660196304321,
0.2819820046424866,
0.26741400361061096,
1.6159659624099731... | [
-154334.8125
] | [
93.36767578125,
17.457317352294922,
30.14568328857422,
-127.56171417236328,
-26.1324520111084,
11.369057655334473,
99.46297454833984,
25.898591995239258,
-19.149559020996094,
-40.46146774291992,
78.85816192626953,
-20.4826602935791,
-15.167147636413574,
-27.42085838317871,
-16.8592929840... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.3782709836959839,
0.24043400585651398,
-0.09110900014638901,
-0.008190000429749489,
0.9200569987297058,
0.08389099687337875,
-1.2045340538024902,
0.11049000173807144,
-0.021324999630451202,
2.2434780597686768,
0.8714100122451782,
-0.31683701276779175,
0.001762000028975308,
1.492290973663... | [
-154413.890625
] | [
-33.42324447631836,
-72.14403533935547,
23.77780532836914,
31.394309997558594,
13.243664741516113,
-35.497215270996094,
-30.57710075378418,
-37.48707962036133,
6.764566898345947,
-0.26252061128616333,
6.190047264099121,
-0.9958418607711792,
-0.8203604817390442,
7.523316860198975,
20.4673... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-1.1409989595413208,
0.35611799359321594,
-0.08541499823331833,
-0.5471479892730713,
-0.9116820096969604,
0.10611700266599655,
-0.04336300119757652,
1.046334981918335,
-0.10874400287866592,
-2.2904000282287598,
0.46810099482536316,
0.3350360095500946,
-1.141842007637024,
-1.865702033042907... | [
-154359.6875
] | [
-114.78099060058594,
-47.05583572387695,
64.75431823730469,
-54.38836669921875,
-99.38165283203125,
-78.32933807373047,
44.915985107421875,
138.97146606445312,
55.73662185668945,
77.0274429321289,
10.912490844726562,
-44.926998138427734,
29.80176544189453,
30.971078872680664,
25.76304435... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-1.1999529600143433,
-0.21641799807548523,
0.032168999314308167,
-0.5221109986305237,
0.9944459795951843,
-0.03434000164270401,
-0.1455959975719452,
-1.0765349864959717,
0.026673000305891037,
-2.1976070404052734,
-0.537090003490448,
-0.3279600143432617,
-0.6512519717216492,
2.0206890106201... | [
-154376.171875
] | [
-14.597053527832031,
-39.289939880371094,
-33.94119644165039,
64.17811584472656,
45.841617584228516,
32.36106491088867,
43.0303840637207,
-54.524662017822266,
11.679561614990234,
12.818700790405273,
14.092039108276367,
26.96443748474121,
-36.76412582397461,
12.104706764221191,
-11.974545... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.019589999690651894,
0.5153610110282898,
0.07386600226163864,
-1.3717050552368164,
0.15202300250530243,
-0.030400000512599945,
-2.5622599124908447,
-0.22034500539302826,
-0.013288999907672405,
2.505842924118042,
-1.0939780473709106,
0.19081999361515045,
0.35385599732398987,
1.61131894588... | [
-154316.78125
] | [
99.46324920654297,
44.591583251953125,
-9.388833045959473,
-105.99329376220703,
-40.9845085144043,
15.727785110473633,
87.97062683105469,
18.477001190185547,
-8.495946884155273,
0.9968260526657104,
120.5735855102539,
-36.82377243041992,
-25.98639678955078,
-33.43858337402344,
-3.66087985... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-1.145455002784729,
-0.32963499426841736,
-0.050317998975515366,
-0.6156880259513855,
0.8897870182991028,
0.04839399829506874,
0.9838449954986572,
-0.46053600311279297,
0.03894999995827675,
-2.252640962600708,
-0.5514649748802185,
-0.3095790147781372,
-0.7150490283966064,
2.070851087570190... | [
-154375.828125
] | [
-28.491004943847656,
-5.335019588470459,
9.3778076171875,
4.3077168464660645,
138.9081573486328,
9.409019470214844,
-129.73468017578125,
71.73965454101562,
-1.2460441589355469,
54.69701385498047,
-3.931757926940918,
25.99417495727539,
-30.226430892944336,
-78.9220962524414,
-36.628974914... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.009482000023126602,
0.49057599902153015,
0.08743300288915634,
-1.3002090454101562,
0.17663699388504028,
0.10590499639511108,
-2.462462902069092,
-0.22626200318336487,
-0.08074799925088882,
2.913503885269165,
-0.6321300268173218,
0.26623600721359253,
0.4414390027523041,
1.558171033859253... | [
-154315.65625
] | [
153.12916564941406,
8.93149185180664,
-63.46310043334961,
-183.41342163085938,
-49.67952346801758,
-24.189218521118164,
138.9038848876953,
50.01451110839844,
23.918956756591797,
-88.6480484008789,
53.02385711669922,
-32.87846755981445,
-29.300870895385742,
-54.96044921875,
39.90764617919... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
1.501781940460205,
-0.9367240071296692,
-0.011123999953269958,
0.40393900871276855,
0.20868299901485443,
-0.03874099999666214,
-0.9437749981880188,
-0.2237749993801117,
0.1259620040655136,
2.443380117416382,
-0.44725701212882996,
-0.6021429896354675,
1.9868309497833252,
-1.0320980548858643... | [
-154376.1875
] | [
27.001779556274414,
50.07695770263672,
-9.177433013916016,
32.642608642578125,
91.49079132080078,
42.01256561279297,
-127.61414337158203,
-29.380657196044922,
-31.99840545654297,
-52.81328201293945,
-36.6110725402832,
26.400304794311523,
-46.954383850097656,
-6.625064849853516,
-82.70630... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.33847498893737793,
1.1343790292739868,
-0.015350000001490116,
-0.9920920133590698,
0.5710390210151672,
0.017757000401616096,
1.1420669555664062,
0.05980300158262253,
0.014522000215947628,
0.6159669756889343,
2.174593925476074,
-0.04681999981403351,
-1.9696470499038696,
1.07089102268219,
... | [
-154399.078125
] | [
-15.204414367675781,
6.6093621253967285,
5.1251444816589355,
0.7423144578933716,
0.849333643913269,
-8.7271728515625,
-23.04881477355957,
-27.339418411254883,
-5.271869659423828,
-0.7850301265716553,
-1.4690768718719482,
2.5231189727783203,
15.455431938171387,
-5.10560941696167,
3.170507... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.0579049587249756,
0.1131720021367073,
-0.08967699855566025,
0.25820299983024597,
0.6406670212745667,
-0.25018998980522156,
1.3141690492630005,
-0.5140010118484497,
-0.43796899914741516,
0.46250399947166443,
1.6272339820861816,
-0.7688919901847839,
2.4233930110931396,
-0.2195020020008087... | [
-154362.75
] | [
-140.37283325195312,
-22.990785598754883,
6.9691853523254395,
51.203372955322266,
-17.820642471313477,
-31.303049087524414,
12.624797821044922,
30.79041862487793,
-18.23125457763672,
-6.6094818115234375,
-27.542808532714844,
30.585830688476562,
-44.694881439208984,
-32.39502716064453,
-3... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-0.7575889825820923,
0.8417230248451233,
0.002724000019952655,
-1.0363579988479614,
-0.48220399022102356,
-0.007751999888569117,
1.0816470384597778,
-0.1267309933900833,
0.012796999886631966,
-1.4380489587783813,
1.6676770448684692,
0.033282000571489334,
-1.9096360206604004,
-1.13838899135... | [
-154423.3125
] | [
-32.459381103515625,
1.1872997283935547,
-1.050146460533142,
1.1032048463821411,
-0.06628858298063278,
2.4934544563293457,
11.016252517700195,
-10.940964698791504,
-7.57848596572876,
-5.164224624633789,
3.025463581085205,
-1.840413212776184,
9.905667304992676,
13.098243713378906,
0.66119... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
-1.666720986366272,
-0.7187399864196777,
0.045187000185251236,
-0.404448002576828,
0.2512809932231903,
-0.09740299731492996,
0.9400110244750977,
-0.5454890131950378,
-0.262006014585495,
-2.431648015975952,
-0.5534020066261292,
0.8296219706535339,
-2.3651340007781982,
-0.9776189923286438,
... | [
-154352.921875
] | [
2.305640459060669,
16.734485626220703,
28.429113388061523,
-29.010942459106445,
7.364941120147705,
5.827261924743652,
262.84027099609375,
82.42170715332031,
104.25704956054688,
19.076831817626953,
29.4716854095459,
0.6390389800071716,
17.46798324584961,
8.385260581970215,
-26.80350875854... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1145639419555664,
0.04484599828720093,
0.06550999730825424,
0.2578189969062805,
-0.09963399916887283,
0.5352280139923096,
1.3524539470672607,
0.6509630084037781,
-0.1072549968957901,
0.40603500604629517,
-0.3225589990615845,
1.592376947402954,
2.218358039855957,
0.8932859897613525,
0.... | [
-154393.8125
] | [
-25.8907413482666,
-2.997465133666992,
8.759428024291992,
-1.1716196537017822,
13.839424133300781,
-0.8335325717926025,
2.677152156829834,
-15.39086627960205,
4.014654159545898,
-9.503450393676758,
-2.864299774169922,
-4.311690330505371,
-7.765019416809082,
-4.22285795211792,
-9.86037826... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.02912200056016445,
0.8239200115203857,
-0.053877998143434525,
-1.1768100261688232,
0.24411900341510773,
-0.31064799427986145,
-2.171776056289673,
-0.5015630125999451,
0.1544560045003891,
2.5331931114196777,
-1.0119999647140503,
-0.20749600231647491,
0.09015200287103653,
1.949496030807495... | [
-154307.796875
] | [
54.437801361083984,
106.24803924560547,
8.912464141845703,
-186.4671173095703,
-165.29344177246094,
75.58392333984375,
167.7506103515625,
127.8026123046875,
-85.93692016601562,
-89.09009552001953,
26.204051971435547,
19.89984893798828,
-21.23654556274414,
-19.633312225341797,
13.82285594... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.06092799827456474,
0.45733699202537537,
-0.03551099821925163,
-1.338129997253418,
0.15212999284267426,
-0.13964499533176422,
-2.5110819339752197,
-0.19145700335502625,
0.11552000045776367,
2.8555800914764404,
-0.542930006980896,
0.23770099878311157,
0.40403398871421814,
1.524284958839416... | [
-154341.640625
] | [
-15.666895866394043,
6.528223514556885,
-12.56212043762207,
-89.20953369140625,
-29.853700637817383,
36.14812088012695,
88.0726318359375,
34.66417694091797,
-30.12921905517578,
-32.439449310302734,
-6.963866710662842,
-8.73497200012207,
-8.821044921875,
-29.522785186767578,
-1.3041992187... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.32304099202156067,
0.8952800035476685,
-0.14934399724006653,
1.0102969408035278,
0.11490900069475174,
-0.0712750032544136,
2.169965982437134,
-0.29590898752212524,
-0.0018970000091940165,
-1.8539780378341675,
-1.4006760120391846,
0.35841500759124756,
-0.06355199962854385,
2.077228069305... | [
-154295.046875
] | [
95.97053527832031,
127.05364227294922,
90.42240142822266,
10.82677936553955,
18.026885986328125,
-17.729026794433594,
3.23791766166687,
26.591920852661133,
35.56401443481445,
57.53947448730469,
16.478635787963867,
-35.704925537109375,
-29.399805068969727,
-76.60010528564453,
-55.00161743... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
1.0964490175247192,
-0.4360960125923157,
0.011215999722480774,
0.740776002407074,
0.8539389967918396,
-0.04030200093984604,
-1.0549780130386353,
-0.33539101481437683,
0.035381000488996506,
2.009129047393799,
-1.0594019889831543,
0.14657700061798096,
1.2034649848937988,
1.7773940563201904,
... | [
-154418.734375
] | [
-13.166521072387695,
-40.28055953979492,
-2.6502530574798584,
-22.87277603149414,
-16.412311553955078,
15.152255058288574,
17.12491798400879,
6.67486572265625,
-19.698965072631836,
-13.795292854309082,
30.913284301757812,
-10.450313568115234,
24.42118263244629,
31.617551803588867,
-0.372... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1083070039749146,
-0.08283200114965439,
0.1836480051279068,
0.2790209949016571,
-0.22891999781131744,
0.5270799994468689,
1.3134139776229858,
0.6953340172767639,
-0.0326710008084774,
0.5116109848022461,
-0.5184130072593689,
1.5167620182037354,
2.251246929168701,
0.7682309746742249,
0.... | [
-154384.265625
] | [
-91.66179656982422,
40.34196472167969,
-34.45714569091797,
-6.228335380554199,
41.044532775878906,
6.581103801727295,
22.23475456237793,
-21.477279663085938,
9.704672813415527,
-1.817798376083374,
-18.619203567504883,
22.93983268737793,
-25.854156494140625,
-5.943775177001953,
-16.227403... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.0937349796295166,
0.0012390000047162175,
0.19597700238227844,
0.286422997713089,
-0.2234410047531128,
0.5961520075798035,
1.3118139505386353,
0.6509789824485779,
-0.00016399999731220305,
0.43601199984550476,
-0.8089979887008667,
1.5234160423278809,
2.315174102783203,
0.7362229824066162,... | [
-154391.625
] | [
-64.90322875976562,
9.70979118347168,
-24.146291732788086,
5.21833610534668,
-15.611201286315918,
-4.510089874267578,
9.12103271484375,
13.635710716247559,
-1.5062286853790283,
0.08350314944982529,
12.331470489501953,
-15.061593055725098,
-17.047367095947266,
-0.08792269974946976,
-0.719... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-1.0066920518875122,
-0.6078969836235046,
-0.002403999911621213,
-0.8863289952278137,
0.7368119955062866,
-0.03678400069475174,
1.1151700019836426,
-0.15995100140571594,
0.07960999757051468,
-1.9360289573669434,
-1.1256259679794312,
0.10758499801158905,
-1.6078380346298218,
1.4840589761734... | [
-154414.921875
] | [
30.53765296936035,
25.662250518798828,
-3.9227161407470703,
53.18587875366211,
-23.19499969482422,
9.786611557006836,
-62.26426315307617,
-41.97940444946289,
-45.882686614990234,
-1.2943272590637207,
-11.507681846618652,
-5.215129375457764,
-5.112020969390869,
23.75754737854004,
-3.66661... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.3200900554656982,
0.20423099398612976,
-0.04097900167107582,
-0.019874999299645424,
0.9888629913330078,
0.019029000774025917,
1.1410109996795654,
0.11801700294017792,
0.0438850000500679,
-2.244770050048828,
0.8098800182342529,
-0.11244499683380127,
0.06148099899291992,
1.670521974563598... | [
-154417.46875
] | [
-3.478391408920288,
-20.091819763183594,
0.7068703174591064,
-5.965602397918701,
13.693814277648926,
-12.030022621154785,
16.51223373413086,
-10.629383087158203,
-5.1375813484191895,
3.869516611099243,
1.1841810941696167,
-0.626606822013855,
-4.019379615783691,
-11.422280311584473,
20.05... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1390689611434937,
-0.04401899874210358,
0.04051399976015091,
0.23905900120735168,
-0.285506010055542,
0.4640370011329651,
1.2644740343093872,
0.654371976852417,
0.07599599659442902,
0.2731350064277649,
-0.8966900110244751,
1.3992170095443726,
2.0786449909210205,
0.7937549948692322,
0.... | [
-154384.875
] | [
-87.05408477783203,
5.13013219833374,
-22.88692855834961,
-10.938895225524902,
-21.32615852355957,
14.67170238494873,
23.01695442199707,
98.37911224365234,
20.75331687927246,
6.165192604064941,
17.129039764404297,
-20.740896224975586,
3.608689308166504,
10.791105270385742,
9.025348663330... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
0.05058800056576729,
0.439175009727478,
-0.02815300039947033,
-1.3843740224838257,
0.13116100430488586,
0.05624299868941307,
-2.521836996078491,
-0.19709700345993042,
-0.0348379984498024,
2.7086451053619385,
-0.6773639917373657,
-0.008449000306427479,
0.25926101207733154,
1.539615988731384... | [
-154346.296875
] | [
-52.59381103515625,
42.32041549682617,
30.423614501953125,
61.41551971435547,
-4.1203083992004395,
-11.403840065002441,
-66.43156433105469,
-3.172226667404175,
1.4610868692398071,
39.424354553222656,
-48.009212493896484,
2.2055678367614746,
6.873857021331787,
-26.141292572021484,
-13.574... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.027267999947071075,
0.7228440046310425,
0.039535000920295715,
1.375182032585144,
0.31104201078414917,
0.07269100099802017,
2.4244608879089355,
-0.5151379704475403,
-0.0899839997291565,
-2.46323299407959,
-1.1041849851608276,
0.3243660032749176,
-0.22878700494766235,
1.8788950443267822,
... | [
-154310.484375
] | [
7.065495491027832,
65.78778076171875,
-25.23006820678711,
139.7922821044922,
-131.88705444335938,
-30.953458786010742,
-182.2440643310547,
152.84017944335938,
30.84951400756836,
15.544191360473633,
53.12736892700195,
-27.38639259338379,
0.10093708336353302,
-56.329071044921875,
13.393296... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.3648359775543213,
0.2320609986782074,
-0.1819169968366623,
0.08018200099468231,
0.8979799747467041,
0.10586799681186676,
-1.1952099800109863,
0.078186996281147,
-0.05471799895167351,
2.268709897994995,
0.9725040197372437,
-0.5478000044822693,
0.09869100153446198,
1.2476359605789185,
1.... | [
-154388.34375
] | [
44.68807601928711,
-73.1815414428711,
15.953274726867676,
-76.39973449707031,
98.99553680419922,
36.14118576049805,
6.749322414398193,
0.08848952502012253,
10.659743309020996,
-43.15768814086914,
-47.37776565551758,
18.149580001831055,
2.818310022354126,
-26.290576934814453,
-56.46950149... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.034373000264167786,
0.4270550012588501,
-0.046177998185157776,
-1.3877819776535034,
0.1292240023612976,
-0.1484230011701584,
-2.5670430660247803,
-0.16720299422740936,
0.11345800012350082,
2.7509350776672363,
-0.6593220233917236,
0.14910799264907837,
0.33032798767089844,
1.49716496467590... | [
-154346.9375
] | [
6.609716892242432,
-2.3954949378967285,
-13.010364532470703,
-63.00330352783203,
-28.71354103088379,
35.09738540649414,
87.49507141113281,
24.66338348388672,
-26.797948837280273,
19.046125411987305,
-20.487123489379883,
-0.03146694600582123,
-4.802609443664551,
-20.707080841064453,
1.144... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.8202840089797974,
0.7959359884262085,
-0.002526999916881323,
1.029407024383545,
-0.5274119973182678,
0.017255999147892,
-1.1016600131988525,
-0.05820700153708458,
0.022619999945163727,
1.586122989654541,
1.5852739810943604,
-0.09843699634075165,
1.8896100521087646,
-1.210165023803711,
... | [
-154420.875
] | [
17.872150421142578,
24.427410125732422,
-4.675162315368652,
-20.613048553466797,
-16.307209014892578,
-3.954596996307373,
11.72142505645752,
-40.180702209472656,
-11.925355911254883,
-17.42299461364746,
-12.280492782592773,
7.667692184448242,
-18.037429809570312,
14.467621803283691,
-6.7... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.2910360097885132,
0.2220889925956726,
-0.12285099923610687,
0.004767000209540129,
1.0406240224838257,
0.10459300130605698,
1.1995760202407837,
0.1717199981212616,
-0.09229300171136856,
-2.157301902770996,
0.9447469711303711,
-0.4790689945220947,
0.07001800090074539,
1.8797279596328735,
... | [
-154398.71875
] | [
-43.73686981201172,
-71.58773040771484,
12.435635566711426,
14.702216148376465,
-5.970425128936768,
28.73619270324707,
71.58876037597656,
-86.8704605102539,
30.956811904907227,
28.02817726135254,
-36.86465835571289,
13.984376907348633,
-7.439842224121094,
-6.998979091644287,
12.884616851... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.2457720041275024,
0.13151399791240692,
0.011772999539971352,
0.011859999969601631,
1.0548880100250244,
-0.10434500128030777,
-1.1716840267181396,
0.2496809959411621,
-0.027223000302910805,
2.1041979789733887,
0.9451040029525757,
0.38000398874282837,
0.34877899289131165,
1.368994951248169... | [
-154383.875
] | [
29.827686309814453,
64.87277221679688,
10.06265640258789,
45.28970718383789,
-57.64036178588867,
139.44114685058594,
-56.091896057128906,
-53.080108642578125,
-12.385409355163574,
-19.224018096923828,
-53.783023834228516,
-24.567045211791992,
-42.73074722290039,
2.633518695831299,
-70.66... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
0.015394999645650387,
0.8157140016555786,
-0.18286700546741486,
-1.0940840244293213,
-0.1067970022559166,
0.2484399974346161,
-2.422494888305664,
-0.3057810068130493,
-0.040481001138687134,
2.7085039615631104,
-0.6929839849472046,
0.135112002491951,
-0.3531480133533478,
1.727213978767395,
... | [
-154287.375
] | [
30.03023338317871,
-133.5249786376953,
78.78129577636719,
-208.44271850585938,
-21.153160095214844,
-101.75191497802734,
242.32640075683594,
36.289241790771484,
52.620758056640625,
-97.99583435058594,
-12.002511978149414,
-19.9600772857666,
-6.444587707519531,
88.89990234375,
3.534695386... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
1.2441710233688354,
-1.0609509944915771,
-0.013628000393509865,
0.426501989364624,
0.20533399283885956,
-0.009080000221729279,
-1.052817940711975,
0.03317200019955635,
0.03809799998998642,
2.132668972015381,
-0.9530529975891113,
-0.7335079908370972,
1.671030044555664,
-1.1457289457321167,
... | [
-154416.6875
] | [
26.483135223388672,
-2.055339813232422,
-0.28536665439605713,
5.677698135375977,
15.170523643493652,
2.153689384460449,
-26.332529067993164,
-14.364471435546875,
-6.545409679412842,
-33.622314453125,
-4.818482875823975,
23.392757415771484,
-5.603550910949707,
0.8382070660591125,
-17.2161... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.7362890243530273,
0.9877139925956726,
-0.07113400101661682,
-0.7493929862976074,
0.8360859751701355,
0.04513299837708473,
1.072698950767517,
-0.32840999960899353,
0.0021470000501722097,
1.2473560571670532,
1.8530889749526978,
0.048204999417066574,
-1.5575430393218994,
1.577543020248413,
... | [
-154390.640625
] | [
-99.60538482666016,
-83.44198608398438,
22.0419864654541,
14.950782775878906,
44.21185302734375,
-22.947052001953125,
26.011960983276367,
18.52794647216797,
5.197299480438232,
38.57481384277344,
50.304996490478516,
2.5575146675109863,
16.633907318115234,
-2.242809772491455,
-2.7907633781... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.9039769768714905,
0.8139960169792175,
-0.08127900213003159,
0.5664160251617432,
0.9104130268096924,
0.09371200203895569,
-1.00211501121521,
-0.49658700823783875,
-0.018394000828266144,
-1.774703025817871,
1.4460959434509277,
0.05475800111889839,
1.2423579692840576,
1.6206599473953247,
... | [
-154366.671875
] | [
21.57267951965332,
16.451444625854492,
30.628555297851562,
-108.28762817382812,
137.10862731933594,
-27.409780502319336,
38.92781066894531,
-34.819549560546875,
8.212814331054688,
16.402578353881836,
9.712109565734863,
-3.45900559425354,
37.479007720947266,
97.37268829345703,
0.624414205... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
0.0846799984574318,
0.15382300317287445,
0.2429870069026947,
1.4134210348129272,
-0.12279299646615982,
0.01840200088918209,
2.6665210723876953,
0.10697200149297714,
-0.13457800447940826,
-2.976377010345459,
-0.2506929934024811,
-0.18400000035762787,
-0.15307000279426575,
1.0700479745864868... | [
-154308.40625
] | [
-133.1522674560547,
-98.16789245605469,
-30.386552810668945,
173.73684692382812,
11.889413833618164,
-11.498906135559082,
-191.63253784179688,
-36.961124420166016,
23.850862503051758,
-69.85213470458984,
-78.98992156982422,
3.8043925762176514,
-14.800882339477539,
129.91053771972656,
21.... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.756521999835968,
0.8306940197944641,
0.02824000082910061,
0.9912199974060059,
-0.44350698590278625,
0.0931520015001297,
-1.0885709524154663,
-0.13306500017642975,
0.002939000027254224,
1.6596920490264893,
1.5135600566864014,
-0.16801799833774567,
1.6934000253677368,
-1.0899020433425903,
... | [
-154385.796875
] | [
70.77599334716797,
81.6170425415039,
-16.812671661376953,
-34.704627990722656,
40.564453125,
-22.664615631103516,
-75.99868774414062,
-66.16752624511719,
8.962916374206543,
-52.43737030029297,
-6.133283615112305,
17.162508010864258,
131.69427490234375,
-77.90864562988281,
0.8725200295448... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.05551299825310707,
0.5288040041923523,
0.003639000002294779,
1.4360589981079102,
0.16418899595737457,
0.03262599930167198,
2.578339099884033,
-0.22246800363063812,
-0.03805699944496155,
-2.847886085510254,
-0.7756270170211792,
0.0580889992415905,
-0.40453600883483887,
1.5500659942626953... | [
-154339.765625
] | [
23.6588191986084,
-68.476806640625,
-15.460600852966309,
-51.356597900390625,
7.6140570640563965,
-12.023122787475586,
23.02478790283203,
4.301901340484619,
24.16630744934082,
36.258575439453125,
32.1568717956543,
-3.265664577484131,
3.632373809814453,
1.123813271522522,
9.08969020843505... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.4834100008010864,
0.11161299794912338,
-0.10391099750995636,
-0.9845219850540161,
-0.16230200231075287,
-0.2169319987297058,
-2.225752115249634,
-0.06839299947023392,
0.07245399802923203,
0.8983799815177917,
-1.851246953010559,
0.49332401156425476,
2.3772759437561035,
-0.7947689890861511... | [
-154369.078125
] | [
1.7380496263504028,
73.50180053710938,
32.26122283935547,
-120.10209655761719,
18.64533233642578,
38.95342254638672,
74.5972671508789,
-33.2436408996582,
-12.19768238067627,
29.759519577026367,
72.0506820678711,
-52.94114685058594,
-81.57039642333984,
6.752883434295654,
-27.7303962707519... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
1.1993110179901123,
-0.09274499863386154,
0.08018799871206284,
0.4496159851551056,
1.0180690288543701,
-0.08830100297927856,
-0.9024400115013123,
-0.5932930111885071,
0.055309001356363297,
2.3155219554901123,
-0.31363800168037415,
0.005415000021457672,
0.3927780091762543,
2.058545112609863... | [
-154397.28125
] | [
3.054765224456787,
-14.861175537109375,
-49.173160552978516,
-33.172889709472656,
44.862648010253906,
44.066627502441406,
89.05948638916016,
-74.26115417480469,
-27.775712966918945,
-44.015743255615234,
15.900254249572754,
7.807273864746094,
28.237533569335938,
1.1158599853515625,
-13.96... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.7990249991416931,
0.7956510186195374,
-0.0001320000010309741,
1.0265029668807983,
-0.5853170156478882,
0.009220000356435776,
-1.1021519899368286,
-0.08135099709033966,
0.00006399999983841553,
1.5398279428482056,
1.6072180271148682,
0.1815679967403412,
1.8610529899597168,
-1.1955759525299... | [
-154413.5625
] | [
59.3262939453125,
-4.496273040771484,
12.02873706817627,
-47.841712951660156,
90.6155776977539,
-2.0040552616119385,
-23.928150177001953,
26.901926040649414,
-0.5582987666130066,
-13.94254207611084,
-20.124174118041992,
-14.93809986114502,
12.641133308410645,
-18.554597854614258,
4.60080... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.017549000680446625,
1.0542900562286377,
-0.07435400038957596,
1.1132609844207764,
0.30230098962783813,
-0.06694599986076355,
-0.7019100189208984,
-0.7658349871635437,
-0.03376999869942665,
-0.15072299540042877,
2.128516912460327,
0.2345300018787384,
2.2588601112365723,
0.2168910056352615... | [
-154386.53125
] | [
72.46019744873047,
203.9417266845703,
47.71419143676758,
68.90497589111328,
-44.37693405151367,
29.140514373779297,
-51.38084030151367,
25.03251075744629,
28.526384353637695,
33.7128791809082,
-16.847564697265625,
-29.340290069580078,
-59.261566162109375,
23.015750885009766,
-15.43454265... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.3019119501113892,
0.2153639942407608,
-0.1138869971036911,
-0.10789600014686584,
0.9909060001373291,
0.06787300109863281,
-1.241232991218567,
0.22159400582313538,
-0.15114299952983856,
2.147892951965332,
0.8923259973526001,
-0.20893999934196472,
0.12270800024271011,
1.3884090185165405,
... | [
-154382.890625
] | [
-19.34305763244629,
28.339069366455078,
5.629451751708984,
70.23894500732422,
92.29117584228516,
29.82241439819336,
-137.9129638671875,
-206.2139129638672,
64.09741973876953,
4.668661594390869,
14.646878242492676,
-6.478027820587158,
-29.257217407226562,
-27.89893341064453,
-64.885925292... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
-0.10726200044155121,
0.9635549783706665,
0.011234999634325504,
1.125540018081665,
0.38913899660110474,
-0.20134900510311127,
2.000797986984253,
-0.5198779702186584,
0.019346000626683235,
-2.2858800888061523,
-0.9767469763755798,
-0.06993900239467621,
-0.0880260020494461,
2.049741983413696... | [
-154319.8125
] | [
10.075363159179688,
73.90867614746094,
2.7054519653320312,
143.44358825683594,
-154.72828674316406,
31.90875816345215,
-62.01345443725586,
44.21199035644531,
14.137721061706543,
74.0124282836914,
-19.980663299560547,
1.0854982137680054,
-11.515871047973633,
-14.688085556030273,
-6.187846... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
0.11409799754619598,
0.9830999970436096,
-0.12639300525188446,
-1.1917459964752197,
0.3075990080833435,
0.18157300353050232,
-2.0771400928497314,
-0.5566830039024353,
-0.08196800202131271,
2.2242939472198486,
-1.1041150093078613,
0.3171530067920685,
0.22046299278736115,
1.9837850332260132,... | [
-154326.265625
] | [
-47.091705322265625,
-87.77527618408203,
53.66083526611328,
-31.51346206665039,
-68.92440032958984,
-77.0127182006836,
102.37187957763672,
108.13801574707031,
39.52393341064453,
0.32116183638572693,
3.69036865234375,
-4.948063373565674,
-5.648106098175049,
73.346923828125,
0.957373797893... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-0.9748179912567139,
-0.643887996673584,
-0.040922001004219055,
-0.8859739899635315,
0.7253329753875732,
-0.007170000113546848,
1.1142929792404175,
-0.13736900687217712,
0.003407000098377466,
-1.8519760370254517,
-1.3340400457382202,
0.20584799349308014,
-1.5020229816436768,
1.618353962898... | [
-154416.375
] | [
-37.32710647583008,
3.848365068435669,
31.2509822845459,
10.688264846801758,
-5.441804885864258,
0.11520370095968246,
-13.632850646972656,
-26.85930061340332,
3.0804429054260254,
29.610063552856445,
31.65888786315918,
-21.932058334350586,
-4.136186599731445,
-15.882107734680176,
-3.80497... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.9225710034370422,
0.7471510171890259,
-0.06432899832725525,
0.4167279899120331,
0.9175029993057251,
0.07391099631786346,
-0.906902015209198,
-0.5613890290260315,
0.06917600333690643,
-1.991441011428833,
1.3087509870529175,
0.0016550000291317701,
0.9876449704170227,
1.9422399997711182,
... | [
-154364.90625
] | [
-118.23611450195312,
28.654582977294922,
36.730533599853516,
96.69839477539062,
235.58262634277344,
-41.32905197143555,
-45.709442138671875,
-88.3572006225586,
-45.354705810546875,
80.54945373535156,
-18.688486099243164,
-5.94117546081543,
-33.846317291259766,
-40.419334411621094,
19.806... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.0991339683532715,
-0.2318519949913025,
0.15670500695705414,
0.32218098640441895,
-0.20443299412727356,
0.5151510238647461,
1.055006980895996,
0.7505900263786316,
0.024460000917315483,
0.5817340016365051,
-0.7828649878501892,
1.4545799493789673,
1.9025139808654785,
1.146239995956421,
0... | [
-154359.765625
] | [
-180.58998107910156,
72.3615493774414,
-73.51656341552734,
-81.07785034179688,
-188.18931579589844,
81.5881576538086,
166.9163055419922,
99.97188568115234,
-22.01862907409668,
-13.92232608795166,
27.917293548583984,
-20.79682159423828,
-20.753917694091797,
-1.8317662477493286,
-16.495870... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
0.008719000034034252,
1.0029480457305908,
-0.0484590008854866,
-1.1128820180892944,
0.3147050142288208,
0.2718290090560913,
-1.9820029735565186,
-0.6115800142288208,
-0.06686100363731384,
2.286853075027466,
-0.9763690233230591,
0.3479369878768921,
0.0324850007891655,
2.146311044692993,
0... | [
-154316.015625
] | [
49.788047790527344,
54.47706985473633,
24.467281341552734,
-194.04415893554688,
-179.5093536376953,
-58.025367736816406,
68.20474243164062,
106.68753814697266,
31.413976669311523,
-4.080984115600586,
7.239313125610352,
-7.56978702545166,
-2.1913843154907227,
-39.02428436279297,
-13.19829... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.302137017250061,
0.22227799892425537,
-0.08616600185632706,
-0.016541000455617905,
0.936244010925293,
0.0816970020532608,
-1.213181972503662,
0.04635600000619888,
-0.0050860000774264336,
2.1364989280700684,
0.9709200263023376,
-0.37963899970054626,
-0.02856599912047386,
1.411280035972595... | [
-154411.09375
] | [
58.45548629760742,
40.593475341796875,
-19.81000518798828,
-42.01744842529297,
-24.814403533935547,
-43.121070861816406,
-62.095985412597656,
-36.53737258911133,
6.224628448486328,
-23.151199340820312,
-12.344310760498047,
7.868216514587402,
2.316476583480835,
14.222341537475586,
24.5190... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
-1.1999030113220215,
-1.0830949544906616,
0.0031880000606179237,
-0.4578459858894348,
0.21280400454998016,
-0.03757600113749504,
1.0612410306930542,
-0.05324700102210045,
-0.028730999678373337,
-1.557347059249878,
-1.4373610019683838,
1.0181390047073364,
-2.2423930168151855,
-0.82469797134... | [
-154408.703125
] | [
-77.9229507446289,
1.9315755367279053,
-18.07410430908203,
10.324318885803223,
22.063013076782227,
27.799877166748047,
-28.855979919433594,
29.605655670166016,
-2.845883846282959,
17.529563903808594,
19.418624877929688,
-19.25371742248535,
57.19677734375,
-24.280176162719727,
23.94691085... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
-0.4305419921875,
0.14232799410820007,
0.06952100247144699,
0.947862982749939,
-0.015043999999761581,
0.0036279999185353518,
2.113964080810547,
-0.10784599930047989,
-0.009847999550402164,
-0.7549390196800232,
-1.9317400455474854,
0.38666099309921265,
-2.244234085083008,
-1.099313020706176... | [
-154383.65625
] | [
-102.55412292480469,
43.99723815917969,
-32.2831916809082,
-18.195175170898438,
-9.019485473632812,
14.020378112792969,
63.99034881591797,
-14.389124870300293,
-5.589266777038574,
-34.044464111328125,
77.67383575439453,
-44.723331451416016,
24.589351654052734,
29.48857879638672,
2.058734... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
1.0700199604034424,
-0.14397700130939484,
-0.027223000302910805,
-0.314054012298584,
-0.14887599647045135,
0.5429239869117737,
-1.3269150257110596,
-0.5267410278320312,
-0.28597399592399597,
-0.30724799633026123,
-0.6816290020942688,
1.513211965560913,
-2.003325939178467,
-1.06398296356201... | [
-154357.953125
] | [
-31.118146896362305,
3.1102378368377686,
38.951114654541016,
132.18887329101562,
-19.41742706298828,
-5.948147296905518,
39.14351272583008,
53.73955154418945,
-177.7360076904297,
-8.080571174621582,
38.990787506103516,
6.701693534851074,
-134.29989624023438,
-59.11390686035156,
77.638427... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.27045100927352905,
1.125525951385498,
-0.015420000068843365,
-0.9358149766921997,
0.5685999989509583,
-0.07826399803161621,
1.1341990232467651,
0.08500000089406967,
-0.07909300178289413,
0.4939430058002472,
2.2241361141204834,
0.23997800052165985,
-2.004410982131958,
1.0650759935379028,
... | [
-154359.671875
] | [
78.98513793945312,
97.36367797851562,
5.489050388336182,
-186.45822143554688,
-50.753273010253906,
64.55746459960938,
39.517948150634766,
-39.341670989990234,
41.24486541748047,
-6.925766468048096,
-46.500732421875,
-22.995071411132812,
71.08061218261719,
-26.709835052490234,
-56.0387763... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.02920299954712391,
0.5939909815788269,
0.0608149990439415,
1.3084629774093628,
0.2989780008792877,
-0.0727510005235672,
2.40575909614563,
-0.3858180046081543,
-0.12918399274349213,
-2.629085063934326,
-0.8473219871520996,
-0.037144001573324203,
-0.4920539855957031,
1.4786089658737183,
... | [
-154305.921875
] | [
-151.74925231933594,
-34.71717071533203,
20.67791175842285,
219.45680236816406,
-109.4969253540039,
4.068958759307861,
-35.774757385253906,
81.34454345703125,
47.484310150146484,
-6.186124801635742,
-24.166667938232422,
8.7014799118042,
-1.2444053888320923,
65.90909576416016,
-18.8134346... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.6148170232772827,
0.9954800009727478,
-0.025698000565171242,
-0.7435399889945984,
0.804902970790863,
-0.006118999794125557,
1.1048500537872314,
-0.29170098900794983,
-0.024629000574350357,
1.2626080513000488,
1.889294981956482,
-0.07076600193977356,
-1.4237149953842163,
1.551203012466430... | [
-154385.6875
] | [
71.62649536132812,
-7.79424524307251,
-8.86424732208252,
-29.926586151123047,
1.1214511394500732,
8.570290565490723,
10.760498046875,
14.084670066833496,
33.927467346191406,
-21.852420806884766,
-12.692370414733887,
5.4882001876831055,
-39.90966796875,
38.46120071411133,
-2.5440795421600... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.4388769865036011,
1.110219955444336,
-0.009978000074625015,
-0.9311339855194092,
0.6428430080413818,
0.02902200073003769,
1.1155149936676025,
-0.04809200018644333,
0.0008950000046752393,
0.7902759909629822,
2.135885000228882,
-0.05414000153541565,
-1.8425580263137817,
1.2155359983444214,... | [
-154399.71875
] | [
-25.04841423034668,
2.733261823654175,
3.5828325748443604,
10.202422142028809,
17.33991050720215,
-14.28451156616211,
19.880409240722656,
-7.365211486816406,
2.632715940475464,
-0.6346027851104736,
-9.581399917602539,
3.1756632328033447,
-0.4646734595298767,
1.8334749937057495,
2.7978060... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.3304049968719482,
0.22457100450992584,
-0.09349799901247025,
0.019735999405384064,
0.9433770179748535,
0.05217500030994415,
1.1853690147399902,
0.08147399872541428,
0.0005499999970197678,
-2.205388069152832,
0.934723973274231,
-0.21531499922275543,
0.10355699807405472,
1.721951961517334... | [
-154417.296875
] | [
-11.107494354248047,
9.699825286865234,
17.78792381286621,
-5.246199131011963,
-0.03221401572227478,
-1.6505881547927856,
-4.8181867599487305,
-0.5771794319152832,
-1.719888687133789,
14.802183151245117,
-10.574881553649902,
-3.1609625816345215,
-0.47620201110839844,
1.1062440872192383,
... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.8121479749679565,
0.7850009799003601,
-0.023392999544739723,
1.0104550123214722,
-0.5374389886856079,
-0.00007599999662488699,
-1.0389100313186646,
-0.0982230007648468,
0.04765599966049194,
1.5155949592590332,
1.618306040763855,
0.13682299852371216,
1.8021899461746216,
-1.228358030319213... | [
-154415.53125
] | [
14.948590278625488,
54.16151428222656,
16.274105072021484,
-20.748580932617188,
2.022308588027954,
-6.065700054168701,
-81.9135513305664,
66.8921890258789,
-27.405309677124023,
-3.051877737045288,
-20.075759887695312,
-12.106863021850586,
20.02379035949707,
-7.5591583251953125,
0.1022592... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.47402599453926086,
0.12167900055646896,
-0.07549600303173065,
-0.9656239748001099,
-0.09046699851751328,
-0.10600800067186356,
-2.1312310695648193,
-0.08134099841117859,
0.006269000004976988,
0.7637270092964172,
-1.92399001121521,
-0.21227200329303741,
2.1620590686798096,
-0.831296980381... | [
-154386.984375
] | [
6.974698066711426,
65.45942687988281,
34.128074645996094,
66.76107788085938,
18.013277053833008,
-12.736906051635742,
-132.45713806152344,
20.46030044555664,
32.53755187988281,
2.925889015197754,
20.975616455078125,
6.063204765319824,
-48.36228942871094,
-22.41411590576172,
27.6769542694... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.9705420136451721,
0.7273899912834167,
0.017402000725269318,
-0.896685004234314,
-0.6870409846305847,
-0.010107999667525291,
0.3590430021286011,
0.9974740147590637,
-0.0738229975104332,
-1.9150489568710327,
1.3052680492401123,
0.08014199882745743,
-1.7082860469818115,
-1.3180270195007324... | [
-154388.140625
] | [
-2.2819738388061523,
-25.709699630737305,
-14.240935325622559,
70.36976623535156,
5.477728366851807,
7.529527187347412,
-1.7381752729415894,
124.32967376708984,
46.92131423950195,
30.326528549194336,
-4.661750793457031,
-4.781157970428467,
-31.894306182861328,
-37.598793029785156,
1.5977... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
-1.3375029563903809,
-0.869979977607727,
-0.008697999641299248,
-0.4514159858226776,
0.1175990030169487,
-0.021632999181747437,
1.0500060319900513,
-0.2822139859199524,
0.22043700516223907,
-1.9906840324401855,
-0.8810020089149475,
0.8500999808311462,
-2.169250965118408,
-0.670881986618042... | [
-154376.75
] | [
-66.84170532226562,
-188.00021362304688,
-47.03684616088867,
97.94200134277344,
160.6471710205078,
42.89421844482422,
115.2574462890625,
56.2212028503418,
-68.68206024169922,
16.865633010864258,
-15.528066635131836,
29.243083953857422,
-14.046737670898438,
10.376701354980469,
-38.4200897... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.162824034690857,
0.052400000393390656,
0.08164899796247482,
0.27226701378822327,
-0.0654119998216629,
0.4273180067539215,
1.3708239793777466,
0.6318389773368835,
-0.10395599901676178,
0.31966298818588257,
-0.2669920027256012,
1.412889003753662,
2.0617289543151855,
1.0408400297164917,
... | [
-154383.234375
] | [
-61.33431625366211,
-8.209107398986816,
-39.40292739868164,
-80.05036926269531,
7.66200590133667,
-4.707178115844727,
4.805801868438721,
47.84661865234375,
-53.51255798339844,
2.179919719696045,
-12.840356826782227,
80.92073059082031,
22.14291763305664,
-2.332226514816284,
8.424289703369... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.0742579996585846,
0.9307000041007996,
0.00024199999461416155,
-1.141845941543579,
0.140066996216774,
-0.04622099921107292,
-2.1663761138916016,
-0.49128401279449463,
-0.034170001745224,
1.7885589599609375,
-1.2886229753494263,
0.7085070013999939,
-0.09165599942207336,
1.9986870288848877,... | [
-154339.78125
] | [
-3.675081253051758,
-29.398109436035156,
-5.221532821655273,
14.916223526000977,
-5.07568883895874,
-6.9995293617248535,
5.338709831237793,
19.473852157592773,
18.90500259399414,
0.9693577289581299,
17.987985610961914,
-3.909233331680298,
7.949594974517822,
3.4760518074035645,
1.73890221... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1375479698181152,
0.0576229989528656,
0.0534840002655983,
0.2824859917163849,
-0.1820250004529953,
0.5487790107727051,
1.291769027709961,
0.6956070065498352,
-0.07730799913406372,
0.4281190037727356,
-0.3416390120983124,
1.5995819568634033,
2.1701340675354004,
1.1363600492477417,
0.41... | [
-154388.03125
] | [
31.454557418823242,
-31.310157775878906,
27.088071823120117,
-12.237422943115234,
40.01161575317383,
-31.186235427856445,
-4.162574768066406,
-14.41663932800293,
-17.89097023010254,
-8.345904350280762,
-15.464032173156738,
6.326370716094971,
-10.482621192932129,
-17.693172454833984,
-0.4... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
0.016474999487400055,
0.40077900886535645,
-0.03284600004553795,
1.3526489734649658,
-0.03173299878835678,
-0.09464800357818604,
2.532891035079956,
-0.09771700203418732,
0.04263399913907051,
-2.779388904571533,
-0.6311280131340027,
0.2990669906139374,
-0.2815040051937103,
1.345891952514648... | [
-154342.71875
] | [
-31.954212188720703,
-112.68411254882812,
-14.5628662109375,
-2.5072762966156006,
15.385170936584473,
4.842194557189941,
48.73090744018555,
-1.3559389114379883,
12.938084602355957,
27.526384353637695,
37.62212371826172,
-16.317302703857422,
-13.387746810913086,
94.97012329101562,
7.52497... |
[H+:4].[H:5][C:1](=[C:2]([C:3]#[N:7])[O-:8])[H:6] | [
1.0963120460510254,
1.186629056930542,
-0.014305000193417072,
0.490011990070343,
-0.2116129994392395,
-0.09440299868583679,
-1.0311839580535889,
-0.14303399622440338,
-0.08902399986982346,
1.1124930381774902,
1.4190200567245483,
1.3303769826889038,
2.3294990062713623,
1.220234990119934,
... | [
-154366.9375
] | [
-1.609035849571228,
25.174713134765625,
27.264358520507812,
6.903347492218018,
-41.14814376831055,
30.144577026367188,
-3.3260536193847656,
15.07108211517334,
3.0562450885772705,
-2.766695976257324,
-12.406034469604492,
-101.4892578125,
-96.7237548828125,
3.3763017654418945,
25.965240478... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
1.0177019834518433,
1.217358946800232,
-0.015615999698638916,
0.45179200172424316,
-0.23692600429058075,
-0.09243199974298477,
-1.0059560537338257,
-0.18051199615001678,
-0.08909399807453156,
1.7143720388412476,
1.2807689905166626,
0.9468730092048645,
1.609125018119812,
1.6321419477462769,... | [
-154400.90625
] | [
-9.040804862976074,
22.72990608215332,
55.80763626098633,
59.775447845458984,
-28.400537490844727,
19.101842880249023,
-38.631168365478516,
5.342807769775391,
2.3678629398345947,
-27.369766235351562,
-9.541169166564941,
-50.252586364746094,
-29.486202239990234,
-17.79965591430664,
29.229... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-0.9766119718551636,
0.19768600165843964,
0.15541599690914154,
0.37254598736763,
-0.05996299907565117,
0.5767949819564819,
1.198591947555542,
0.6279439926147461,
-0.1494079977273941,
0.3291490077972412,
-0.4542520046234131,
1.7136019468307495,
2.3225948810577393,
0.7147200107574463,
0.17... | [
-154355.21875
] | [
-97.54084777832031,
-26.412822723388672,
-1.6046613454818726,
-171.2428436279297,
-79.0556869506836,
209.94252014160156,
223.68905639648438,
61.86598587036133,
-54.6239013671875,
19.4315128326416,
26.75699234008789,
-57.314456939697266,
-55.14298629760742,
8.643013954162598,
-16.04143142... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.03510500118136406,
0.511667013168335,
-0.08894799649715424,
-1.3855689764022827,
0.17260099947452545,
-0.2660140097141266,
-2.538116931915283,
-0.2909260094165802,
0.2011529952287674,
2.677021026611328,
-0.9224370121955872,
0.1384889930486679,
0.48191601037979126,
1.5402899980545044,
... | [
-154305.25
] | [
142.16139221191406,
53.49443054199219,
62.178836822509766,
-176.58656311035156,
-77.29158782958984,
89.56417083740234,
182.34097290039062,
81.90750122070312,
-82.78565216064453,
-28.19879913330078,
52.017147064208984,
-3.066434860229492,
-56.508270263671875,
-50.199214935302734,
-46.0407... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1672580242156982,
0.05526399984955788,
0.011990999802947044,
0.21093399822711945,
-0.3281930088996887,
0.47009000182151794,
1.3892459869384766,
0.6100080013275146,
0.08838900178670883,
0.4138849973678589,
-0.9854419827461243,
1.2526129484176636,
2.1706020832061768,
0.6585699915885925,
... | [
-154353.359375
] | [
-160.53500366210938,
-24.341867446899414,
-6.629677772521973,
30.330923080444336,
65.84234619140625,
-52.85211944580078,
-100.56265258789062,
89.15787506103516,
12.381333351135254,
-14.975210189819336,
-17.6724853515625,
32.16633605957031,
112.5333480834961,
9.616631507873535,
104.646324... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-0.6982340216636658,
0.8257380127906799,
0.047568000853061676,
-1.1009479761123657,
-0.38537299633026123,
-0.07961899787187576,
1.1175789833068848,
-0.18247400224208832,
-0.04836700111627579,
-1.398555040359497,
1.6138869524002075,
0.10970500111579895,
-2.1413910388946533,
-0.7130939960479... | [
-154407.65625
] | [
5.813957214355469,
98.87471008300781,
-15.831873893737793,
25.383501052856445,
-68.1722412109375,
30.45329475402832,
-49.70198059082031,
-8.082932472229004,
27.069847106933594,
-5.313671112060547,
25.45055389404297,
-1.8845518827438354,
20.326452255249023,
-18.247758865356445,
1.53858268... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.3036930561065674,
0.1901099979877472,
-0.13636499643325806,
-0.013958999887108803,
1.0685549974441528,
0.05545800179243088,
1.0250730514526367,
0.11087799817323685,
0.12222500145435333,
-2.265350103378296,
0.7200729846954346,
-0.4374440014362335,
0.0688140019774437,
1.8146699666976929,
... | [
-154400.65625
] | [
4.169923305511475,
-54.08612060546875,
15.138062477111816,
-55.38829803466797,
-23.59170913696289,
44.78999710083008,
138.01820373535156,
-71.2910385131836,
-62.23476791381836,
21.18810272216797,
-14.47627067565918,
6.567002296447754,
6.599506855010986,
5.885023593902588,
11.797956466674... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.9155480265617371,
0.7412520051002502,
0.03579900041222572,
0.9453579783439636,
-0.5958319902420044,
0.048601001501083374,
-1.1104509830474854,
-0.019447000697255135,
-0.0034650000743567944,
1.6553709506988525,
1.46834397315979,
-0.023756999522447586,
1.739480972290039,
-1.311339020729065... | [
-154417.28125
] | [
-75.16778564453125,
-7.665577411651611,
-13.468374252319336,
38.01063537597656,
4.639942169189453,
-19.744312286376953,
6.640649795532227,
34.44459915161133,
3.1209850311279297,
25.58608627319336,
21.095447540283203,
1.6355305910110474,
-1.591616153717041,
1.1005011796951294,
8.065493583... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.3399069905281067,
1.1039979457855225,
-0.039225999265909195,
1.0377089977264404,
0.5616440176963806,
0.06255500018596649,
-1.1720000505447388,
0.06924500316381454,
-0.050144001841545105,
-0.7382919788360596,
2.165976047515869,
-0.15260599553585052,
1.9727920293807983,
1.0885339975357056... | [
-154375.109375
] | [
4.587623596191406,
68.69773864746094,
-2.198601245880127,
-52.69580078125,
51.43495178222656,
-20.337759017944336,
-30.162841796875,
-62.495113372802734,
63.44648361206055,
25.640111923217773,
-35.43391799926758,
12.484986305236816,
-0.4382604956626892,
0.3619576394557953,
-5.51439285278... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.