smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
1.3839609622955322,
-0.9218199849128723,
0.011345000006258488,
0.39245399832725525,
0.13052399456501007,
-0.10101199895143509,
-1.0331189632415771,
-0.02327200025320053,
-0.1552869975566864,
2.2393460273742676,
-1.1066190004348755,
-0.6417419910430908,
2.0732789039611816,
-0.29594001173973... | [
-154378.296875
] | [
32.61496353149414,
-59.12926483154297,
74.99479675292969,
14.55878734588623,
74.84060668945312,
-12.67110824584961,
-185.99781799316406,
-75.36583709716797,
40.11878204345703,
-20.315519332885742,
9.432463645935059,
-25.350027084350586,
-40.34560775756836,
-58.04621887207031,
-24.3147354... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.6049370169639587,
0.9110469818115234,
-0.07015100121498108,
1.0538380146026611,
-0.2630850076675415,
0.08299700170755386,
-1.0938700437545776,
-0.2593750059604645,
-0.07048100233078003,
1.1189969778060913,
1.8545960187911987,
-0.07496300339698792,
2.148775100708008,
-0.7160519957542419,
... | [
-154397.78125
] | [
8.944339752197266,
142.1187744140625,
27.116168975830078,
124.01251220703125,
-146.4815673828125,
-34.871788024902344,
3.595480442047119,
-63.69608688354492,
45.02436828613281,
10.638754844665527,
-1.39394211769104,
-1.2435195446014404,
-61.7811393737793,
29.247507095336914,
10.996270179... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.3517000079154968,
1.100625991821289,
0.01386599987745285,
-0.9412040114402771,
0.606548011302948,
-0.05129700154066086,
1.1277979612350464,
0.008390000090003014,
-0.019545000046491623,
0.7226459980010986,
2.156672954559326,
0.1980780065059662,
-1.8750890493392944,
1.0834959745407104,
-... | [
-154393.0625
] | [
40.2538948059082,
74.48540496826172,
4.865428447723389,
-24.96306800842285,
-22.634733200073242,
20.14690589904785,
30.0733642578125,
-19.957962036132812,
-1.6828851699829102,
-17.834875106811523,
-35.835201263427734,
-16.959341049194336,
-20.944257736206055,
22.387304306030273,
-1.04538... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
0.0964760035276413,
1.0504200458526611,
-0.05298500135540962,
-1.0951160192489624,
0.35222598910331726,
0.2635520100593567,
-2.032057046890259,
-0.49694401025772095,
-0.11985199898481369,
2.2151501178741455,
-1.0821460485458374,
0.09920399636030197,
0.22002500295639038,
2.1205739974975586,... | [
-154316.046875
] | [
101.37329864501953,
-43.17427062988281,
20.67357635498047,
-141.6114959716797,
-124.49227142333984,
-86.35655212402344,
82.3276138305664,
86.7296371459961,
64.92660522460938,
-56.907752990722656,
-21.94719696044922,
-5.625416278839111,
-10.920647621154785,
-5.8243794441223145,
6.40309810... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.2295479774475098,
-0.2628610134124756,
-0.014390000142157078,
0.2584350109100342,
-0.21078099310398102,
0.2976300120353699,
1.2712310552597046,
0.7272549867630005,
-0.02778499945998192,
0.5810239911079407,
-0.5020899772644043,
1.2594799995422363,
1.8280450105667114,
1.3356930017471313,
... | [
-154345.046875
] | [
-113.60433959960938,
88.33760070800781,
-15.601775169372559,
-52.07844543457031,
-21.74028205871582,
67.82621765136719,
10.13233470916748,
123.26068115234375,
-19.24849510192871,
-52.68647766113281,
-8.346272468566895,
51.102020263671875,
-22.826648712158203,
-48.03724670410156,
-50.8498... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.6976220011711121,
0.9090510010719299,
-0.015155999921262264,
1.1313179731369019,
-0.36980199813842773,
-0.04839299991726875,
-1.0875530242919922,
-0.2588599920272827,
0.00496299983933568,
1.3608200550079346,
1.7730909585952759,
0.20282399654388428,
1.9419599771499634,
-1.0890289545059204... | [
-154412.46875
] | [
17.90620231628418,
27.232038497924805,
14.705297470092773,
-63.637062072753906,
-30.382448196411133,
18.700193405151367,
77.5106201171875,
82.93804168701172,
-2.3203670978546143,
-18.223087310791016,
-13.627317428588867,
-16.427492141723633,
3.272428512573242,
26.275880813598633,
-6.4091... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.4236760139465332,
1.0004509687423706,
0.04014600068330765,
-0.9661239981651306,
0.6031659841537476,
-0.061089999973773956,
0.42638900876045227,
-0.9573720097541809,
0.09020300209522247,
0.8293600082397461,
2.0911149978637695,
0.0018220000201836228,
-1.9027329683303833,
1.293815016746521,... | [
-154388.765625
] | [
-68.3188705444336,
149.4588623046875,
-33.28052520751953,
38.4771728515625,
162.77268981933594,
38.6644172668457,
-32.93830490112305,
-76.5028076171875,
-42.54158401489258,
-24.330659866333008,
-48.31834030151367,
3.1905357837677,
47.695106506347656,
-47.22405242919922,
-21.8102607727050... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.6182950139045715,
1.055398941040039,
-0.027952000498771667,
0.8012880086898804,
0.8102779984474182,
-0.004621000029146671,
-1.0967930555343628,
-0.24837400019168854,
0.007317999843508005,
-1.0902609825134277,
2.0375559329986572,
0.04822799935936928,
1.6788009405136108,
1.425387024879455... | [
-154388.34375
] | [
31.06497573852539,
-32.18071365356445,
14.623095512390137,
27.615583419799805,
-42.62995910644531,
6.286700248718262,
46.3195686340332,
65.7220458984375,
-1.6178690195083618,
-0.9555808305740356,
-17.192882537841797,
-4.797001838684082,
-18.263439178466797,
3.3913698196411133,
-19.846183... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.014964000321924686,
1.1854579448699951,
-0.010540000163018703,
1.091215968132019,
0.3012869954109192,
0.011532999575138092,
-1.0720750093460083,
0.3341740071773529,
0.010444999672472477,
-0.015514000318944454,
2.273369073867798,
-0.006810000166296959,
2.1572558879852295,
0.5547209978103... | [
-154400.1875
] | [
-13.368239402770996,
3.334787368774414,
6.0278544425964355,
18.31877326965332,
10.750142097473145,
-6.529412746429443,
2.2032876014709473,
-8.353553771972656,
-5.796593189239502,
-0.9840559363365173,
-11.133066177368164,
-0.1422155201435089,
-13.201611518859863,
-5.219625949859619,
1.514... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
0.18992400169372559,
0.9486070275306702,
0.012381000444293022,
-1.0467660427093506,
0.1598840057849884,
-0.033771999180316925,
-2.1264150142669678,
-0.33432701230049133,
0.032430000603199005,
1.715749979019165,
-1.2907170057296753,
0.6506040096282959,
0.07593800127506256,
2.032012939453125... | [
-154342.078125
] | [
-63.49552536010742,
4.983002662658691,
-12.4979248046875,
35.618011474609375,
30.964967727661133,
3.662445068359375,
-80.23563385009766,
-53.96059036254883,
-4.248381614685059,
8.354323387145996,
-0.6343324184417725,
-1.8455110788345337,
6.230778217315674,
-4.945685863494873,
4.621333122... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.0944939851760864,
0.06054399907588959,
0.25447601079940796,
0.29872000217437744,
-0.19670699536800385,
0.6050570011138916,
1.2875629663467407,
0.6998460292816162,
-0.110725998878479,
0.5814589858055115,
-0.4736100137233734,
1.653028964996338,
2.164546012878418,
0.8697779774665833,
0.3... | [
-154380.8125
] | [
-112.72750854492188,
-18.699134826660156,
-64.73161315917969,
34.70928192138672,
24.908401489257812,
5.27813196182251,
-88.52973175048828,
-61.92239761352539,
-12.200033187866211,
-14.628715515136719,
-2.7847394943237305,
-26.939043045043945,
71.64825439453125,
12.756342887878418,
35.484... |
[H+:5].[H:4][C:1](=[C:2]([C:3]#[N:7])[O-:8])[H:6] | [
1.15700101852417,
1.0682549476623535,
-0.01424300018697977,
0.4307419955730438,
-0.15987800061702728,
-0.06775499880313873,
-1.0283299684524536,
-0.10843399912118912,
-0.1102529987692833,
1.4562089443206787,
1.4013910293579102,
1.1676559448242188,
2.3605189323425293,
0.6408600211143494,
... | [
-154377.75
] | [
93.93223571777344,
57.912567138671875,
23.49015235900879,
0.067635677754879,
-69.16765594482422,
23.637428283691406,
-167.18899536132812,
53.75130844116211,
27.771574020385742,
-27.594812393188477,
-23.968273162841797,
-75.63195037841797,
-87.7354507446289,
48.15085983276367,
21.59783172... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
0.044077999889850616,
0.452675998210907,
-0.04194299876689911,
-1.421226978302002,
0.24954800307750702,
0.06043900176882744,
-2.5134949684143066,
-0.2764039933681488,
-0.008589000441133976,
2.702038049697876,
-0.7872120141983032,
-0.032340001314878464,
0.3467560112476349,
1.482187032699585... | [
-154342.765625
] | [
-41.25575637817383,
23.330894470214844,
9.318655014038086,
28.05396270751953,
-41.9683952331543,
-16.89545249938965,
-47.82536697387695,
24.939504623413086,
4.434971809387207,
-1.4987627267837524,
19.698604583740234,
1.9114000797271729,
7.466333389282227,
11.44043254852295,
1.04352128505... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
1.139032006263733,
-0.4583759903907776,
-0.06561599671840668,
0.7354599833488464,
0.7544209957122803,
-0.08031199872493744,
-1.1101549863815308,
-0.2995530068874359,
-0.06053299829363823,
2.1296939849853516,
-0.9185590147972107,
0.36757999658584595,
1.3776949644088745,
1.676934003829956,
... | [
-154396.6875
] | [
-23.500221252441406,
-118.44998931884766,
52.27556228637695,
37.72317886352539,
150.6408233642578,
27.427074432373047,
73.93673706054688,
10.086816787719727,
40.84524154663086,
-51.4882698059082,
20.8375244140625,
-40.76411056518555,
-22.37632179260254,
-23.72917366027832,
-3.17552208900... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
-0.4954740107059479,
0.11406300216913223,
0.10616499930620193,
0.9493579864501953,
-0.1157969981431961,
0.02096799947321415,
2.1756529808044434,
-0.029624000191688538,
-0.0010300000431016088,
-0.7065250277519226,
-1.858901023864746,
0.5962309837341309,
-2.167978048324585,
-0.92972099781036... | [
-154369.09375
] | [
3.8382015228271484,
88.19129180908203,
-58.940120697021484,
68.6532974243164,
22.17436981201172,
19.28959846496582,
-39.568336486816406,
-22.342262268066406,
-11.684167861938477,
-45.59225845336914,
69.70378875732422,
-79.73499298095703,
0.12307517975568771,
6.597614288330078,
-11.346405... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.3699029684066772,
0.27175700664520264,
-0.18486399948596954,
-0.01100200042128563,
0.8705559968948364,
0.0734890028834343,
1.3967219591140747,
0.19325600564479828,
0.12998099625110626,
-2.03079891204834,
1.1597919464111328,
-0.16097499430179596,
0.15847299993038177,
1.5183990001678467,
... | [
-154384.953125
] | [
-4.9775848388671875,
-137.12161254882812,
82.0403823852539,
77.48807525634766,
-9.518218994140625,
-67.63101196289062,
-29.270450592041016,
-71.87123107910156,
-28.5035457611084,
-16.790990829467773,
-16.38715171813965,
-18.27212142944336,
-8.222485542297363,
8.589875221252441,
32.364753... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.2427929639816284,
0.07397700101137161,
0.018156999722123146,
0.22383500635623932,
0.0030320000369101763,
0.44513198733329773,
1.5474050045013428,
0.4884760081768036,
-0.10550999641418457,
0.04023800045251846,
-0.1686590015888214,
1.4492969512939453,
2.2959699630737305,
0.726949989795684... | [
-154358.34375
] | [
37.007511138916016,
1.7787896394729614,
-25.252601623535156,
-45.59562301635742,
23.40607452392578,
-28.780628204345703,
0.09560800343751907,
242.65785217285156,
-0.5100382566452026,
26.33103370666504,
-16.338897705078125,
50.19832992553711,
-3.360846757888794,
4.854233264923096,
-18.566... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.0970669984817505,
-0.026278000324964523,
0.16355200111865997,
0.28513601422309875,
-0.2737079858779907,
0.5533580183982849,
1.2899739742279053,
0.6676340103149414,
0.040320999920368195,
0.47529301047325134,
-0.8820319771766663,
1.450147032737732,
2.2925539016723633,
0.7304850220680237,
... | [
-154393.171875
] | [
-15.923791885375977,
0.9328866004943848,
2.7179207801818848,
-3.3788204193115234,
-5.03485631942749,
5.985405445098877,
28.999513626098633,
9.823814392089844,
6.092851638793945,
-6.497798919677734,
10.115043640136719,
-8.80154800415039,
-27.992542266845703,
1.8766803741455078,
-8.0714616... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.4190570116043091,
1.023103952407837,
0.047185998409986496,
1.1358970403671265,
-0.15709100663661957,
-0.006002000067383051,
-1.0165610313415527,
-0.4946889877319336,
0.08011999726295471,
0.7149649858474731,
2.041675090789795,
-0.24790899455547333,
2.125016927719116,
-0.5046989917755127,
... | [
-154398.328125
] | [
83.6958999633789,
62.318119049072266,
-38.23280715942383,
33.67695617675781,
51.757911682128906,
21.045740127563477,
30.514850616455078,
30.019229888916016,
-46.12143325805664,
14.876289367675781,
-12.712578773498535,
23.004667282104492,
-14.947879791259766,
14.46165943145752,
-24.510845... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
1.177001953125,
-0.30682799220085144,
0.08000700175762177,
0.5124589800834656,
0.94588702917099,
-0.01734600029885769,
-0.9992589950561523,
-0.48474499583244324,
-0.03856800124049187,
2.258023977279663,
-0.20781199634075165,
0.0720679983496666,
0.9810460209846497,
1.8527580499649048,
-0.... | [
-154394.8125
] | [
-45.0908088684082,
146.6156463623047,
-33.37199401855469,
36.569034576416016,
-48.00515365600586,
27.259626388549805,
25.117847442626953,
-90.592529296875,
23.66091537475586,
-2.6756319999694824,
-36.142051696777344,
-1.0054351091384888,
3.5018362998962402,
49.80204772949219,
-0.03269427... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.2519450187683105,
0.017224999144673347,
-0.10262999683618546,
0.2896580100059509,
1.1932590007781982,
0.07952599972486496,
-0.996051013469696,
0.2458769977092743,
-0.16021199524402618,
2.2793729305267334,
0.3619129955768585,
-0.2689230144023895,
0.3318440020084381,
1.5664180517196655,
... | [
-154383.625
] | [
-18.17871856689453,
-87.62462615966797,
34.105430603027344,
-67.26826477050781,
-137.49322509765625,
45.72758865356445,
73.5739517211914,
108.48820495605469,
31.064250946044922,
7.356626033782959,
-19.1096134185791,
-4.180179119110107,
-6.036477565765381,
-8.9320650100708,
-25.7012901306... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
0.029270000755786896,
0.8315079808235168,
0.07317700237035751,
1.0978490114212036,
0.03144700080156326,
-0.19742099940776825,
2.3900489807128906,
-0.34695500135421753,
0.013620000332593918,
-2.6540300846099854,
-0.849593997001648,
0.1101439967751503,
0.07454200088977814,
1.8683710098266602... | [
-154295.359375
] | [
-146.12156677246094,
-11.288949966430664,
-31.55084800720215,
262.17730712890625,
-97.15894317626953,
50.59273147583008,
-155.8223876953125,
-0.28503578901290894,
2.6036670207977295,
91.14387512207031,
-0.2865346670150757,
-12.630831718444824,
16.840911865234375,
38.04548263549805,
7.785... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-0.6951580047607422,
0.9917569756507874,
-0.026466000825166702,
-1.0801399946212769,
-0.4052389860153198,
0.0631449967622757,
1.0548460483551025,
-0.3006660044193268,
0.02586599998176098,
-1.2849420309066772,
2.0410690307617188,
0.16719099879264832,
-2.058000087738037,
-1.0013580322265625,... | [
-154394.25
] | [
13.815653800964355,
-13.862955093383789,
28.0091609954834,
-74.28507232666016,
103.5315933227539,
-38.568233489990234,
-1.4651756286621094,
44.58468246459961,
-14.143159866333008,
37.229393005371094,
-74.06024932861328,
-18.956226348876953,
42.354671478271484,
34.993465423583984,
15.7163... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.23034299910068512,
1.1922459602355957,
-0.014638000167906284,
1.1566840410232544,
0.10611200332641602,
0.0064570000395178795,
-0.9836699962615967,
0.5044350028038025,
-0.06599400192499161,
0.24317599833011627,
2.238039016723633,
0.11924000084400177,
2.2485599517822266,
0.1713989973068237... | [
-154392.921875
] | [
-53.87651824951172,
-57.97193908691406,
-3.691722869873047,
-14.2372465133667,
-12.584847450256348,
-0.9400869011878967,
3.8808743953704834,
22.055988311767578,
35.913394927978516,
15.552919387817383,
18.79511833190918,
-3.514519691467285,
-14.761844635009766,
-6.934094429016113,
-6.8960... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.48599499464035034,
-0.14840899407863617,
-0.037264999002218246,
-0.9496999979019165,
-0.1199129968881607,
-0.09849900007247925,
-2.1415200233459473,
0.022140000015497208,
0.032930999994277954,
0.4782010018825531,
1.952638030052185,
0.20984500646591187,
2.0217199325561523,
1.1760159730911... | [
-154394.25
] | [
26.05160903930664,
-29.36369514465332,
3.085545539855957,
-43.252227783203125,
4.132187843322754,
3.952481508255005,
10.446011543273926,
-2.267446279525757,
3.4442338943481445,
10.544215202331543,
-41.08308410644531,
-16.24878692626953,
-61.2578125,
-12.424612045288086,
-40.3326950073242... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.2783840000629425,
1.1071380376815796,
0.010311000049114227,
-1.0107649564743042,
0.5079399943351746,
-0.011203000321984291,
1.0995899438858032,
0.08564600348472595,
-0.04158199951052666,
0.500652015209198,
2.213879108428955,
0.17625999450683594,
-2.02496600151062,
0.9547560214996338,
-... | [
-154388.75
] | [
-26.290714263916016,
104.08899688720703,
6.348862171173096,
-25.1745548248291,
47.50650405883789,
-4.459957122802734,
61.41848373413086,
9.184584617614746,
11.876017570495605,
-5.170328140258789,
-44.193763732910156,
-15.842931747436523,
27.489158630371094,
-10.944506645202637,
12.410247... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.3264080286026,
0.23689700663089752,
-0.0469839982688427,
0.012443999759852886,
0.9201110005378723,
0.037032999098300934,
1.1831430196762085,
0.08675999939441681,
0.027747999876737595,
-2.2203750610351562,
0.9089990258216858,
-0.23571600019931793,
0.030153999105095863,
1.692167043685913,... | [
-154415.84375
] | [
-20.331026077270508,
-43.032745361328125,
-13.476130485534668,
-24.434614181518555,
38.784751892089844,
-5.387446880340576,
-11.56373405456543,
4.609463214874268,
-3.3600618839263916,
18.52591896057129,
-7.057387828826904,
7.163748741149902,
5.4846272468566895,
-16.39714241027832,
17.525... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
-0.5355830192565918,
-0.16448600590229034,
-0.1462170034646988,
0.9914939999580383,
-0.06577499955892563,
-0.2080029994249344,
2.183077096939087,
-0.08543899655342102,
0.09729699790477753,
-0.3614569902420044,
1.9459739923477173,
0.20178300142288208,
-1.992622971534729,
1.3000940084457397,... | [
-154363.96875
] | [
6.661235809326172,
-27.85845184326172,
52.631343841552734,
31.61139488220215,
-32.44520568847656,
13.3355073928833,
-9.243261337280273,
22.65537452697754,
-1.0590651035308838,
-13.551477432250977,
-50.632972717285156,
-22.365713119506836,
90.64476013183594,
-29.933815002441406,
-77.74407... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.10515300184488297,
0.9601060152053833,
-0.016493000090122223,
-1.210716962814331,
0.38576701283454895,
-0.23093099892139435,
-2.0730059146881104,
-0.5569440126419067,
0.056042999029159546,
2.2446510791778564,
-1.2561010122299194,
-0.07509700208902359,
0.3576529920101166,
2.00201010704040... | [
-154317.421875
] | [
77.7596664428711,
8.524218559265137,
12.44723892211914,
-73.91178131103516,
-131.77442932128906,
54.318603515625,
70.1665267944336,
122.73003387451172,
-14.72549819946289,
-47.45207595825195,
16.129467010498047,
2.9995994567871094,
-35.82330322265625,
10.136651992797852,
-7.3206248283386... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.02596299909055233,
0.88155198097229,
-0.08246999979019165,
-1.204164981842041,
0.19795699417591095,
-0.21055899560451508,
-2.21197509765625,
-0.4078249931335449,
0.13765400648117065,
2.260317087173462,
-1.200814962387085,
0.33571600914001465,
0.08011700212955475,
1.9585520029067993,
0.... | [
-154323.609375
] | [
132.67445373535156,
22.153427124023438,
45.08009338378906,
-25.16832160949707,
-33.318359375,
27.158044815063477,
-19.554306030273438,
-52.03035354614258,
-23.341720581054688,
-14.715590476989746,
16.95583724975586,
-10.893040657043457,
-18.42340850830078,
-10.992998123168945,
-10.872795... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
-0.4697149991989136,
-0.15997999906539917,
-0.02635199949145317,
0.9306079745292664,
0.02767699956893921,
0.011634999886155128,
2.142465114593506,
0.07910100370645523,
-0.00509499991312623,
-0.7511600255966187,
1.9308619499206543,
0.47158899903297424,
-2.182842969894409,
1.0152469873428345... | [
-154379.4375
] | [
-9.431118965148926,
25.753999710083008,
14.574639320373535,
82.372802734375,
2.7930045127868652,
-7.126327991485596,
3.049797773361206,
12.895718574523926,
5.354676723480225,
-19.19756317138672,
-83.1508560180664,
-61.947105407714844,
54.74414825439453,
-21.939111709594727,
-37.978897094... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.346290946006775,
0.2777029871940613,
-0.13331900537014008,
0.0645970031619072,
0.9285920262336731,
0.09342300146818161,
1.1959120035171509,
0.04120099917054176,
-0.08469700068235397,
-2.1268320083618164,
1.019497036933899,
-0.5088449716567993,
0.34025898575782776,
2.010993003845215,
-... | [
-154397.359375
] | [
-8.855196952819824,
-66.47013854980469,
5.170691013336182,
3.764720916748047,
68.21387481689453,
39.25307083129883,
-20.633312225341797,
12.105189323425293,
11.097626686096191,
13.832252502441406,
-22.59105110168457,
11.848289489746094,
-29.441204071044922,
-68.68385314941406,
22.5069847... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.002804999938234687,
0.44090399146080017,
-0.06108099967241287,
-1.4268369674682617,
-0.07184299826622009,
-0.10736200213432312,
-2.625775098800659,
-0.011250999756157398,
0.147817000746727,
2.843755006790161,
-0.802154004573822,
0.13854999840259552,
0.2556909918785095,
1.431031942367553... | [
-154324.359375
] | [
-21.67142677307129,
-84.75528717041016,
-15.221675872802734,
20.041305541992188,
53.3526725769043,
22.224071502685547,
-28.571027755737305,
-64.40328216552734,
-33.601131439208984,
-42.244686126708984,
66.9193115234375,
-4.926969051361084,
1.3079724311828613,
61.81011199951172,
6.6871709... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
0.9008489847183228,
1.2400469779968262,
0.0479779988527298,
0.3619000017642975,
-0.1979849934577942,
-0.040373001247644424,
-0.9718160033226013,
-0.42415401339530945,
-0.19176900386810303,
1.5512189865112305,
1.396517038345337,
0.9703850150108337,
1.6430150270462036,
1.1677050590515137,
... | [
-154358.109375
] | [
13.112235069274902,
-14.584073066711426,
-85.85437774658203,
193.66041564941406,
-56.91926574707031,
29.889205932617188,
-319.6262512207031,
127.69731140136719,
68.2542495727539,
-31.647775650024414,
2.8427414894104004,
-29.568443298339844,
-35.58006286621094,
12.11704158782959,
62.85337... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
-1.4335130453109741,
-0.9161620140075684,
-0.001183000043965876,
-0.364329993724823,
0.190201997756958,
-0.009813999757170677,
1.066470980644226,
-0.07813099771738052,
-0.053578998893499374,
-2.032485008239746,
-0.8965700268745422,
0.9205350279808044,
-2.1852190494537354,
-0.65610897541046... | [
-154414.203125
] | [
17.94220542907715,
-28.087228775024414,
12.681245803833008,
-29.23900032043457,
-28.075590133666992,
-1.2979369163513184,
3.9460437297821045,
-18.84764862060547,
5.570363521575928,
14.867951393127441,
3.9939401149749756,
3.3819189071655273,
-2.205456256866455,
2.576214075088501,
-19.2147... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1077159643173218,
-0.18381699919700623,
0.12509199976921082,
0.24176999926567078,
-0.3521929979324341,
0.48809099197387695,
1.2208900451660156,
0.7086910009384155,
0.07348299771547318,
0.5183789730072021,
-0.8436009883880615,
1.4580570459365845,
2.10369610786438,
0.8606899976730347,
0... | [
-154387.625
] | [
-107.09070587158203,
48.76337432861328,
-33.6374626159668,
62.90937423706055,
0.9076511263847351,
28.517513275146484,
15.245845794677734,
10.972131729125977,
33.87885284423828,
-15.537395477294922,
4.198672294616699,
-26.432437896728516,
-28.953371047973633,
-3.7366738319396973,
-25.7837... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.08101300150156021,
0.9684550166130066,
-0.03266799822449684,
1.1770600080490112,
0.3913570046424866,
0.17524099349975586,
2.08148193359375,
-0.5390499830245972,
-0.176146999001503,
-2.2186059951782227,
-1.3492460250854492,
0.35909101366996765,
-0.3263919949531555,
2.090092897415161,
0... | [
-154289.78125
] | [
-148.4207000732422,
53.46986770629883,
26.039459228515625,
115.55388641357422,
-153.18626403808594,
-72.97212982177734,
-46.02314758300781,
103.0953140258789,
105.89315795898438,
83.04766082763672,
42.42085647583008,
-37.078155517578125,
30.643856048583984,
-41.87241744995117,
-23.443294... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
0.014507999643683434,
0.5384610295295715,
-0.015850000083446503,
1.4082560539245605,
0.1998240053653717,
0.030882999300956726,
2.4646530151367188,
-0.3176270127296448,
-0.027022000402212143,
-2.798724889755249,
-0.7798709869384766,
-0.03328000009059906,
-0.17038899660110474,
1.644484043121... | [
-154342.359375
] | [
-44.46030044555664,
-6.038393974304199,
24.56898307800293,
-77.45036315917969,
-2.260317087173462,
-2.469226837158203,
64.03498840332031,
-1.2758378982543945,
-1.1317085027694702,
26.297588348388672,
6.745521545410156,
2.286985158920288,
-11.695378303527832,
-26.883787155151367,
-10.7958... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
1.1594250202178955,
-0.04585300013422966,
0.07731600105762482,
-0.24313800036907196,
-0.04057300090789795,
0.4993630051612854,
-1.4497699737548828,
-0.5736939907073975,
-0.1567929983139038,
-0.3257969915866852,
0.2756730020046234,
1.5359569787979126,
-2.27532696723938,
-0.7586690187454224,... | [
-154388.15625
] | [
-102.39527130126953,
-17.603717803955078,
18.67180633544922,
17.577577590942383,
31.315710067749023,
21.005460739135742,
6.829740047454834,
-15.308135986328125,
22.754985809326172,
2.6037652492523193,
-13.11361312866211,
4.447900772094727,
13.1417818069458,
-2.686662435531616,
-27.950050... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
1.135699987411499,
-0.07813800126314163,
0.08323399722576141,
-0.22380399703979492,
-0.3420499861240387,
0.4295960068702698,
-1.489827036857605,
-0.37127500772476196,
-0.298348993062973,
-0.4097610116004944,
-0.5555620193481445,
1.5468920469284058,
-2.3279690742492676,
-0.9154629707336426,... | [
-154366.25
] | [
-133.77142333984375,
-53.25354766845703,
21.431032180786133,
-17.45789337158203,
31.649133682250977,
76.84866333007812,
37.2775764465332,
-40.02839660644531,
-148.39251708984375,
17.58646583557129,
4.284500598907471,
-38.772796630859375,
-17.617002487182617,
11.297076225280762,
25.948022... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.3896380066871643,
1.0039520263671875,
-0.007675999775528908,
1.1756089925765991,
-0.12634499371051788,
0.015138000249862671,
-0.9885169863700867,
-0.5264250040054321,
0.011586000211536884,
0.739732027053833,
2.1123809814453125,
0.07893099635839462,
2.360975980758667,
-0.4009320139884949,... | [
-154395.71875
] | [
84.42247009277344,
113.9758529663086,
10.499506950378418,
31.11311149597168,
31.253267288208008,
-0.04606914892792702,
-30.49825668334961,
37.620521545410156,
3.147451162338257,
-6.745650768280029,
-53.65192794799805,
-7.940164089202881,
-85.93798065185547,
17.136808395385742,
-12.717832... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.3162870407104492,
0.019341999664902687,
-0.07261999696493149,
0.36898401379585266,
1.005929946899414,
0.07760600000619888,
-1.0059250593185425,
0.2609510123729706,
-0.20841500163078308,
2.336962938308716,
0.4364359974861145,
-0.49254199862480164,
0.2147819995880127,
1.287418007850647,
... | [
-154376.125
] | [
51.23270797729492,
-86.1495361328125,
-34.210838317871094,
-163.19728088378906,
70.65602111816406,
78.90733337402344,
-10.131182670593262,
7.120013236999512,
46.8553352355957,
-24.64860725402832,
-39.0594596862793,
24.672517776489258,
14.70712661743164,
-16.573802947998047,
-70.181846618... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.5465139746665955,
1.0864800214767456,
-0.09340599924325943,
-0.8835870027542114,
0.7336009740829468,
-0.0330049991607666,
1.2009049654006958,
-0.1962900012731552,
-0.006010000128298998,
1.1203529834747314,
1.864804983139038,
0.267316997051239,
-1.7570300102233887,
1.3835159540176392,
0... | [
-154369.328125
] | [
-1.2578561305999756,
-114.33293151855469,
23.661882400512695,
-5.86412239074707,
37.21842956542969,
28.831859588623047,
-98.81871032714844,
52.57755661010742,
-2.0714123249053955,
8.328398704528809,
53.76335525512695,
-1.754907250404358,
27.69893455505371,
-12.330934524536133,
-22.719800... |
[H+:5].[H:4][C:1](=[C:2]([C:3]#[N:7])[O-:8])[H:6] | [
1.3921829462051392,
-0.8996779918670654,
0.021877000108361244,
0.44541099667549133,
0.12577800452709198,
-0.1017260029911995,
-0.9610369801521301,
-0.090939000248909,
-0.05760199949145317,
2.308216094970703,
-0.6708329916000366,
-0.6286759972572327,
1.4821560382843018,
-0.9483339786529541,... | [
-154373.59375
] | [
32.924903869628906,
-65.93354034423828,
25.981184005737305,
-29.516681671142578,
114.72152709960938,
30.69008445739746,
-155.42369079589844,
-58.852176666259766,
2.1191534996032715,
-20.544851303100586,
-5.9502177238464355,
40.84375,
3.604738235473633,
-8.74841022491455,
-109.26599121093... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.04933299869298935,
0.49226900935173035,
-0.02206600084900856,
-1.3507790565490723,
0.19400300085544586,
0.01737000048160553,
-2.5309250354766846,
-0.21235400438308716,
0.03970799967646599,
2.5423009395599365,
-0.7975280284881592,
0.26659101247787476,
0.5777890086174011,
1.432044029235839... | [
-154341.390625
] | [
1.1220238208770752,
-12.146552085876465,
-7.907914161682129,
-96.76256561279297,
-31.032268524169922,
-3.6394269466400146,
150.47012329101562,
54.3143196105957,
-2.2487375736236572,
32.15374755859375,
-12.683509826660156,
3.607431173324585,
-20.436222076416016,
20.594385147094727,
7.5323... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.03820199891924858,
0.40049800276756287,
-0.0830639973282814,
-1.4322969913482666,
0.11421900242567062,
-0.028230000287294388,
-2.5968990325927734,
-0.15556000173091888,
0.031817998737096786,
2.7878170013427734,
-0.6828100085258484,
0.17098300158977509,
0.46389201283454895,
1.478039026260... | [
-154341.546875
] | [
13.7518892288208,
-2.0757346153259277,
25.464067459106445,
61.98957824707031,
2.1291821002960205,
-9.759618759155273,
7.191213607788086,
11.3248929977417,
5.433370113372803,
-16.052783966064453,
41.617034912109375,
-5.931635856628418,
-29.711750030517578,
-43.70115280151367,
-13.24531269... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-1.150496006011963,
-0.3621009886264801,
-0.08670499920845032,
-0.5606970191001892,
0.8741250038146973,
0.03349100053310394,
1.0050649642944336,
-0.4729059934616089,
0.005609000101685524,
-2.2630650997161865,
-0.27293699979782104,
0.10740400105714798,
-1.0994280576705933,
1.706998944282531... | [
-154391.359375
] | [
-0.23686063289642334,
119.17774200439453,
34.72352600097656,
-49.16666030883789,
5.396268367767334,
-28.600534439086914,
-34.77909469604492,
27.88046646118164,
-11.284233093261719,
33.89374923706055,
-43.96961975097656,
-11.02171516418457,
-3.362234354019165,
43.53590774536133,
-6.242489... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
1.1005339622497559,
-0.11512800306081772,
-0.007980999536812305,
-0.3082300126552582,
-0.02454400062561035,
0.5677419900894165,
-1.3717340230941772,
-0.6055449843406677,
-0.2034910023212433,
-0.24530300498008728,
0.0907529965043068,
1.638461947441101,
-2.168020009994507,
-0.932242989540100... | [
-154383.25
] | [
61.19562530517578,
17.85549545288086,
22.619731903076172,
67.06939697265625,
20.26434326171875,
-39.5903434753418,
12.385942459106445,
-19.6658878326416,
-4.100491046905518,
-12.060761451721191,
4.182478427886963,
2.9504127502441406,
-9.624232292175293,
2.117542028427124,
-20.09802436828... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.012656000442802906,
0.5102409720420837,
-0.028883999213576317,
1.3634799718856812,
0.17430800199508667,
-0.05704899877309799,
2.5106310844421387,
-0.25260600447654724,
0.027194999158382416,
-2.713742971420288,
-0.8186600208282471,
0.26728400588035583,
-0.29122498631477356,
1.57678794860... | [
-154344.390625
] | [
-36.170475006103516,
9.392729759216309,
-5.646424293518066,
61.26755905151367,
-35.151573181152344,
1.2794535160064697,
-0.1378137469291687,
18.157066345214844,
19.988086700439453,
27.311426162719727,
32.55671691894531,
-13.71639347076416,
0.8101339340209961,
-17.217548370361328,
0.99646... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.9299240112304688,
0.7078559994697571,
-0.008409000001847744,
0.45070400834083557,
0.9655560255050659,
-0.01832599937915802,
-0.9565640091896057,
-0.568763017654419,
-0.020860999822616577,
-1.5250149965286255,
1.610306978225708,
0.02270600013434887,
0.8183659911155701,
1.9327900409698486... | [
-154381.9375
] | [
24.581050872802734,
116.99674987792969,
-9.379344940185547,
26.999900817871094,
12.7045259475708,
9.299629211425781,
27.479148864746094,
-59.05055618286133,
6.4947381019592285,
-21.024831771850586,
-20.097736358642578,
0.7223405241966248,
25.005207061767578,
38.1333122253418,
1.725229740... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.2263089418411255,
0.02829200029373169,
-0.12612399458885193,
-0.21689699590206146,
1.2145969867706299,
0.005239999853074551,
1.0763649940490723,
0.32488399744033813,
0.04652100056409836,
-2.208050012588501,
0.5833510160446167,
-0.10586699843406677,
-0.2714569866657257,
1.964254975318908... | [
-154384.359375
] | [
-10.586007118225098,
-45.61737823486328,
45.96908187866211,
50.6756477355957,
-88.43399047851562,
80.46798706054688,
72.4299545288086,
-60.083370208740234,
-22.734209060668945,
-4.023266792297363,
-35.80139923095703,
-12.063087463378906,
2.354567527770996,
10.66574764251709,
-12.95179462... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.05750500038266182,
0.21174700558185577,
0.20550599694252014,
1.3899500370025635,
0.021534999832510948,
0.0278290007263422,
2.5917320251464844,
-0.018993999809026718,
-0.10754700005054474,
-2.8321340084075928,
-0.6241639852523804,
0.3428199887275696,
0.10594099760055542,
1.46806800365448... | [
-154292.375
] | [
106.3198471069336,
111.73314666748047,
-37.78529739379883,
-13.226490020751953,
-42.905784606933594,
11.022871971130371,
12.548319816589355,
-25.024362564086914,
15.26351261138916,
49.389984130859375,
105.48859405517578,
-59.402122497558594,
-53.88887405395508,
-67.4408950805664,
12.6596... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
-0.9254540205001831,
1.163364052772522,
-0.004873999860137701,
-0.4906669855117798,
-0.16859300434589386,
0.05224800109863281,
1.052412986755371,
-0.26441699266433716,
0.1166049987077713,
-1.855512022972107,
1.0795589685440063,
-0.6125860214233398,
-1.2058629989624023,
1.5981019735336304,
... | [
-154391.40625
] | [
-32.778709411621094,
135.43499755859375,
-7.278996467590332,
12.31043529510498,
-125.5421371459961,
-6.017191410064697,
92.93423461914062,
33.63180923461914,
-24.64105224609375,
6.619110584259033,
11.72489070892334,
16.801259994506836,
18.693103790283203,
-23.334060668945312,
-62.4639778... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.35060998797416687,
1.1245650053024292,
-0.12530000507831573,
0.9727429747581482,
0.5051419734954834,
0.00787500012665987,
-1.1073410511016846,
-0.0031580000650137663,
0.033580001443624496,
-0.534197986125946,
2.239819049835205,
0.3247219920158386,
1.962839961051941,
1.112318992614746,
... | [
-154358.65625
] | [
22.639699935913086,
70.49424743652344,
76.03147888183594,
52.02003479003906,
156.229248046875,
-7.521048545837402,
-139.45135498046875,
117.93119812011719,
-21.797700881958008,
4.004050254821777,
-69.1587905883789,
-43.826908111572266,
-45.202579498291016,
-33.5031852722168,
-12.83765506... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.727882981300354,
0.8164129853248596,
0.00005199999941396527,
-0.5566790103912354,
0.9123250246047974,
0.005338000133633614,
-0.07717899978160858,
-1.0017199516296387,
-0.007801000028848648,
1.6328879594802856,
1.5218110084533691,
-0.032558999955654144,
-1.1192359924316406,
1.912495970726... | [
-154386.390625
] | [
173.54876708984375,
18.029006958007812,
-9.579465866088867,
-63.24820327758789,
187.5665740966797,
17.533390045166016,
78.17272186279297,
-149.96775817871094,
24.786460876464844,
-52.25387954711914,
-11.365113258361816,
5.237127780914307,
15.5283784866333,
-59.23678970336914,
-26.2536029... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-0.5730199813842773,
1.018196940422058,
0.02737100049853325,
-1.1274800300598145,
-0.2286349982023239,
-0.0012829999905079603,
1.0875810384750366,
-0.38686299324035645,
0.080035001039505,
-1.2050989866256714,
1.6892290115356445,
-0.13602900505065918,
-1.9875789880752563,
-0.822170019149780... | [
-154389.859375
] | [
100.45571899414062,
-159.25506591796875,
8.723628997802734,
28.780736923217773,
-3.130537986755371,
14.87778377532959,
-112.15507507324219,
65.27032470703125,
-44.380069732666016,
-92.25308227539062,
163.30120849609375,
-19.72490882873535,
-18.64820098876953,
25.03055191040039,
-13.77640... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.019992999732494354,
0.3938960134983063,
0.05724100023508072,
-1.3631960153579712,
0.09514900296926498,
0.032618001103401184,
-2.5436689853668213,
-0.16798299551010132,
-0.00737700005993247,
2.7362759113311768,
-0.7232530117034912,
0.3964340090751648,
0.21547700464725494,
1.47850501537323... | [
-154337.84375
] | [
0.29963088035583496,
22.359350204467773,
-12.785654067993164,
-34.91018295288086,
-25.12181854248047,
0.5569990873336792,
-20.924884796142578,
14.166399955749512,
-8.035754203796387,
-38.7347526550293,
85.97222900390625,
-49.25376510620117,
10.868232727050781,
-11.097663879394531,
4.5382... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
1.2642220258712769,
-1.0596959590911865,
-0.0021669999696314335,
0.43550899624824524,
0.20597299933433533,
-0.029423000290989876,
-1.0499399900436401,
-0.04300199821591377,
-0.02865999937057495,
1.9855380058288574,
-1.0284630060195923,
-0.8309199810028076,
1.8462979793548584,
-1.0089989900... | [
-154417.234375
] | [
26.026323318481445,
38.892059326171875,
10.342697143554688,
1.744292974472046,
23.068031311035156,
5.442356586456299,
18.41736602783203,
12.432522773742676,
-0.24283954501152039,
-6.54538106918335,
-3.90427303314209,
4.646292209625244,
-4.050470352172852,
-2.3126189708709717,
-10.0947828... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.359449028968811,
0.1721010059118271,
-0.056380998343229294,
-0.050018999725580215,
1.014786958694458,
0.05213499814271927,
1.151216983795166,
0.14588700234889984,
-0.059773001819849014,
-2.341460943222046,
0.7488449811935425,
-0.275052011013031,
0.012155000120401382,
1.783843994140625,
... | [
-154413.78125
] | [
3.4620792865753174,
9.417581558227539,
-14.17646312713623,
-7.900381088256836,
-0.019049029797315598,
14.484502792358398,
6.305297374725342,
-8.604628562927246,
20.533889770507812,
29.392669677734375,
-14.824222564697266,
10.099135398864746,
-5.967096328735352,
-0.9836978316307068,
6.438... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.006649999879300594,
0.1319500058889389,
0.100102998316288,
1.4202699661254883,
0.004062999971210957,
0.19269900023937225,
2.6640329360961914,
0.00292899995110929,
-0.1387290060520172,
-3.079111099243164,
-0.35263800621032715,
0.16015300154685974,
0.0018189999973401427,
1.4000190496444702... | [
-154296.921875
] | [
-58.97821044921875,
63.490806579589844,
10.955925941467285,
142.67530822753906,
-45.78703689575195,
-60.63499450683594,
-158.8035430908203,
-2.8414857387542725,
49.2968635559082,
94.58543395996094,
73.96473693847656,
-33.05756378173828,
-30.07284164428711,
-77.46574401855469,
-9.62051868... |
[H+:6].[H:5][C:2](=[C:3]=[N-:7])[C:1](=[O:8])[H:4] | [
-1.2577580213546753,
0.020785000175237656,
-0.02672800049185753,
-0.21553899347782135,
1.1998050212860107,
-0.0021299999207258224,
0.9724040031433105,
0.17895600199699402,
-0.011358999647200108,
-2.327594041824341,
0.2835080027580261,
-0.3675070106983185,
-0.13282600045204163,
2.0105650424... | [
-154374.765625
] | [
-73.88409423828125,
83.23655700683594,
-74.26807403564453,
15.423738479614258,
-84.13245391845703,
98.15216827392578,
91.72870635986328,
15.146987915039062,
2.7973873615264893,
21.43439483642578,
4.396435260772705,
22.16090965270996,
-10.935239791870117,
-17.242738723754883,
21.173040390... |
[H+:4].[H:6][C:3]#[C:2]/[C:1](=[N:7]/[H:5])/[O-:8] | [
-0.514726996421814,
0.1735049933195114,
0.005642999894917011,
0.988277018070221,
-0.08305999636650085,
-0.07956299930810928,
2.216754913330078,
-0.06590300053358078,
-0.02262900024652481,
-0.6731200218200684,
-1.9334239959716797,
0.7870280146598816,
-2.2518160343170166,
-1.1262589693069458... | [
-154336.359375
] | [
25.724205017089844,
-1.937943458557129,
-12.41132926940918,
38.19916915893555,
22.97761344909668,
8.205820083618164,
-48.19416809082031,
-5.049611568450928,
18.858976364135742,
-30.922197341918945,
76.55611419677734,
-92.39054107666016,
81.26390075683594,
32.43070983886719,
-57.285785675... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
-0.4721969962120056,
0.10822799801826477,
0.03494799882173538,
0.9851130247116089,
-0.04456999897956848,
0.023564999923110008,
2.1727709770202637,
-0.11912199854850769,
-0.0002880000101868063,
-0.8322910070419312,
-1.9106600284576416,
0.2696250081062317,
-2.2467150688171387,
-0.81879502534... | [
-154397.90625
] | [
2.5548834800720215,
69.62711334228516,
-14.397768020629883,
-24.06682014465332,
-8.61633586883545,
6.419208526611328,
7.486854076385498,
4.050384998321533,
-4.771641731262207,
-22.870105743408203,
49.3399772644043,
-21.614723205566406,
26.81455421447754,
-4.2073750495910645,
-4.313290119... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.06017399951815605,
1.2326749563217163,
-0.013764999806880951,
1.0829399824142456,
0.29549500346183777,
0.012063000351190567,
-1.0574450492858887,
0.30079400539398193,
0.020529000088572502,
0.1088239997625351,
2.344611883163452,
-0.15455999970436096,
2.186558961868286,
0.4346820116043091... | [
-154388.484375
] | [
42.90629959106445,
-20.452585220336914,
-5.18231201171875,
28.18105697631836,
57.02183532714844,
3.828458786010742,
-63.63157272338867,
36.51171112060547,
4.227293014526367,
-23.551847457885742,
-40.2085075378418,
12.608415603637695,
-27.498733520507812,
9.99396800994873,
-7.960227012634... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-1.1827030181884766,
-0.06501100212335587,
0.017808999866247177,
-0.3881329894065857,
1.039281964302063,
-0.04052399843931198,
0.7942919731140137,
-0.6360189914703369,
0.09231399744749069,
-2.1634459495544434,
0.15711699426174164,
-0.01116199977695942,
-0.4093579947948456,
2.0572669506073,... | [
-154395.921875
] | [
97.90445709228516,
55.22340393066406,
-17.645544052124023,
36.423004150390625,
10.899449348449707,
15.950819969177246,
37.66646194458008,
-47.21719741821289,
-43.35282897949219,
-81.88047790527344,
-18.655742645263672,
1.0974726676940918,
-17.878456115722656,
10.253551483154297,
-12.8725... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.3964160084724426,
1.1434659957885742,
-0.013935999944806099,
-0.9523530006408691,
0.6072829961776733,
-0.016829000785946846,
1.1256049871444702,
-0.0007510000141337514,
-0.012404999695718288,
0.7848140001296997,
2.1463990211486816,
0.06734199821949005,
-1.8752440214157104,
1.200924038887... | [
-154397
] | [
-4.616436958312988,
-27.74601173400879,
2.4583303928375244,
-8.968402862548828,
28.644405364990234,
12.42977237701416,
-22.785417556762695,
-12.153639793395996,
5.945765972137451,
-7.930028915405273,
-0.8962613344192505,
-4.176883697509766,
13.396689414978027,
-12.23900032043457,
-9.8701... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.0810010433197021,
-0.07044299691915512,
0.10512299835681915,
0.33375999331474304,
-0.26475000381469727,
0.45522499084472656,
1.061365008354187,
0.8053780198097229,
0.027597999200224876,
0.4852130115032196,
-0.7885919809341431,
1.47153902053833,
1.9586390256881714,
1.0260440111160278,
... | [
-154372.171875
] | [
-81.9690933227539,
-21.755435943603516,
-26.62286949157715,
-78.4794921875,
-78.19181823730469,
75.7016372680664,
149.7224578857422,
38.01660919189453,
-4.111955165863037,
-10.515235900878906,
29.01755714416504,
-32.40860366821289,
-42.88412857055664,
9.58555793762207,
-44.79339599609375... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
-0.0024019998963922262,
1.0410280227661133,
-0.08019399642944336,
1.1819839477539062,
0.3272869884967804,
0.24486200511455536,
1.9200739860534668,
-0.6284629702568054,
-0.19688299298286438,
-2.202608108520508,
-1.0966049432754517,
0.4747839868068695,
-0.08964800089597702,
2.169450044631958... | [
-154301.78125
] | [
-105.69486236572266,
-21.115375518798828,
51.09352493286133,
44.80119323730469,
-88.6246337890625,
-88.99618530273438,
35.719356536865234,
50.77642822265625,
106.8479232788086,
41.91280746459961,
15.985313415527344,
-34.906715393066406,
0.7046397924423218,
-44.809303283691406,
-21.297624... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1933540105819702,
-0.05526600033044815,
0.07851199805736542,
0.23076699674129486,
-0.09720800071954727,
0.4934319853782654,
1.3971840143203735,
0.6072900295257568,
-0.061539001762866974,
0.3541960120201111,
-0.46853798627853394,
1.4757540225982666,
2.2657790184020996,
1.1270389556884766... | [
-154381.53125
] | [
33.717742919921875,
18.56370735168457,
-3.659548044204712,
-4.216641902923584,
-19.996774673461914,
5.695176124572754,
-8.855162620544434,
100.91619110107422,
-16.55455780029297,
-4.3287248611450195,
-4.343632698059082,
23.718019485473633,
-35.62520217895508,
-37.983741760253906,
-18.311... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.1517769992351532,
0.7511270046234131,
0.015928000211715698,
-1.1897809505462646,
0.1176149994134903,
-0.08142700046300888,
-2.328205108642578,
-0.36889898777008057,
0.01271700020879507,
2.530240058898926,
-1.0109540224075317,
0.4550740122795105,
-0.3025450110435486,
1.7037489414215088,
... | [
-154306.125
] | [
-177.32205200195312,
68.27983856201172,
4.81782865524292,
-34.47682571411133,
-77.30532836914062,
10.80803394317627,
35.658485412597656,
14.062664985656738,
4.498727321624756,
-108.83551788330078,
21.713668823242188,
-58.94231414794922,
39.42771911621094,
30.425216674804688,
-10.95907306... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.5474159717559814,
-0.1385899931192398,
0.010257000103592873,
-1.051393985748291,
-0.20932699739933014,
-0.11797600239515305,
-2.2601659297943115,
-0.15378400683403015,
-0.012357000261545181,
0.1506190001964569,
1.879776954650879,
0.23952099680900574,
1.8419950008392334,
1.307456016540527... | [
-154364.90625
] | [
42.02031707763672,
-61.764060974121094,
-18.277559280395508,
40.872772216796875,
-11.724782943725586,
17.336971282958984,
-53.238346099853516,
40.38987350463867,
37.76240921020508,
52.6702766418457,
-30.405929565429688,
-18.29448890686035,
100.02447509765625,
28.43509864807129,
9.0590858... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.200145959854126,
0.14854000508785248,
-0.16199900209903717,
0.03923400118947029,
1.0635130405426025,
0.028564000502228737,
1.1679669618606567,
0.21095100045204163,
0.20111900568008423,
-2.1810450553894043,
0.8079959750175476,
-0.34740200638771057,
-0.28262999653816223,
1.978952050209045... | [
-154383.21875
] | [
-63.30946731567383,
20.158432006835938,
15.708685874938965,
-75.60393524169922,
12.069684028625488,
-29.8903751373291,
125.76343536376953,
-113.1625747680664,
-101.59062194824219,
39.65046310424805,
-21.48771858215332,
-1.9628705978393555,
52.5201530456543,
-46.641876220703125,
27.561277... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.1765949726104736,
0.15013200044631958,
0.13246600329875946,
0.06350400298833847,
1.154466986656189,
-0.11162500083446503,
-1.0886189937591553,
0.31267499923706055,
-0.0994110032916069,
2.125509023666382,
0.5464310050010681,
0.3475250005722046,
0.0561710000038147,
1.2797199487686157,
1.... | [
-154365.453125
] | [
24.029409408569336,
-83.47637939453125,
-81.68785095214844,
-4.558206081390381,
-70.52031707763672,
146.8235321044922,
-161.58522033691406,
-201.24330139160156,
14.096200942993164,
31.553878784179688,
25.421836853027344,
21.18972396850586,
-2.1831581592559814,
28.948095321655273,
-71.578... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.0074640000239014626,
0.2631939947605133,
-0.07524999976158142,
1.368919014930725,
-0.09090899676084518,
-0.21219800412654877,
2.6980180740356445,
0.05554899945855141,
0.1473820060491562,
-2.822741985321045,
-0.6403909921646118,
0.328559011220932,
-0.12600600719451904,
1.3567980527877808... | [
-154309.15625
] | [
5.44640588760376,
66.1124038696289,
3.643895149230957,
225.8550567626953,
14.595270156860352,
76.2313232421875,
-242.9486541748047,
-35.08251953125,
-68.67511749267578,
36.84858322143555,
71.13803100585938,
-23.90896987915039,
-1.3918527364730835,
-8.052754402160645,
-5.871952056884766,
... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.731715977191925,
0.8740720152854919,
-0.05472800135612488,
1.0340399742126465,
-0.42583200335502625,
0.07388400286436081,
-1.0474649667739868,
-0.17676399648189545,
-0.021310999989509583,
1.272618055343628,
1.7698110342025757,
0.03826199844479561,
1.9081059694290161,
-1.037045955657959,
... | [
-154416.890625
] | [
1.00641930103302,
7.295988082885742,
32.83835220336914,
28.560367584228516,
-17.768543243408203,
-37.75242233276367,
-65.82460021972656,
-11.136363983154297,
12.816915512084961,
27.685197830200195,
12.235015869140625,
-4.567014217376709,
2.567613124847412,
7.958144664764404,
9.7542676925... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.5095639824867249,
1.075024962425232,
-0.05419600009918213,
-0.8866900205612183,
0.7191529870033264,
0.05497099831700325,
1.1306450366973877,
-0.10974399745464325,
-0.0024470000062137842,
0.9795359969139099,
2.061691999435425,
0.02478799968957901,
-1.743865966796875,
1.335726022720337,
... | [
-154395.921875
] | [
-9.986465454101562,
20.042070388793945,
24.10959815979004,
16.027210235595703,
-31.88280487060547,
-30.088573455810547,
8.47242546081543,
-43.519649505615234,
6.534512996673584,
-9.90514087677002,
-13.286718368530273,
-4.103915691375732,
-13.855670928955078,
14.47516918182373,
3.03277397... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.008832000195980072,
0.37334099411964417,
0.042493999004364014,
1.3418949842453003,
-0.012729999609291553,
-0.10235899686813354,
2.5820538997650146,
-0.07249099761247635,
-0.0054779998026788235,
-2.881261110305786,
-0.5721380114555359,
-0.05089699849486351,
-0.17332300543785095,
1.499336... | [
-154340.8125
] | [
-30.885784149169922,
16.393829345703125,
-18.562301635742188,
104.84841918945312,
-5.489073276519775,
25.035295486450195,
-92.47115325927734,
-7.277247428894043,
-1.8918766975402832,
47.47273254394531,
33.895751953125,
4.636485576629639,
-4.097623348236084,
-34.26393508911133,
3.02097153... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1367199420928955,
0.00585100008174777,
0.08724600076675415,
0.21669800579547882,
-0.19070500135421753,
0.4736909866333008,
1.3279099464416504,
0.6925169825553894,
-0.005483999848365784,
0.2748520076274872,
-0.7846800088882446,
1.417178988456726,
2.1016600131988525,
1.0083529949188232,
... | [
-154389.359375
] | [
-62.11598205566406,
1.1049290895462036,
-32.70155715942383,
41.882625579833984,
-18.125394821166992,
22.433576583862305,
-5.2217817306518555,
-8.340229034423828,
12.416014671325684,
1.3783888816833496,
26.549396514892578,
-9.248488426208496,
-11.160727500915527,
-14.11862564086914,
-18.5... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.43223699927330017,
1.1262199878692627,
-0.0799110010266304,
0.9498230218887329,
0.6377890110015869,
0.021939000114798546,
-1.1156100034713745,
-0.05860200151801109,
0.004133000038564205,
-0.8328160047531128,
2.138901948928833,
0.04116399958729744,
1.834138035774231,
1.2144399881362915,
... | [
-154389.09375
] | [
18.936994552612305,
-21.554607391357422,
27.456178665161133,
-10.897086143493652,
16.074220657348633,
-1.0293068885803223,
-49.85895538330078,
35.25217819213867,
3.8667383193969727,
8.814809799194336,
-14.846385955810547,
-5.726315498352051,
-9.378807067871094,
-6.538051605224609,
-23.14... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.0108859539031982,
-0.42160800099372864,
-0.011257999576628208,
0.2864530086517334,
-0.6270400285720825,
-0.3737879991531372,
1.2038259506225586,
-0.10954499989748001,
0.5641840100288391,
0.7889699935913086,
-1.2588319778442383,
-1.1579710245132446,
2.369828939437866,
-0.5565080046653748... | [
-154352.03125
] | [
-201.66905212402344,
107.51789093017578,
20.540328979492188,
88.43199920654297,
1.1744608879089355,
-63.028289794921875,
108.41865539550781,
6.178986072540283,
71.28319549560547,
-36.212730407714844,
9.781557083129883,
17.356624603271484,
-75.20044708251953,
30.06704330444336,
-40.022747... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.0658550262451172,
0.35649600625038147,
-0.16283999383449554,
0.21680200099945068,
0.7642229795455933,
0.004350000061094761,
1.2261559963226318,
-0.31425800919532776,
-0.6254019737243652,
0.6466060280799866,
1.8397279977798462,
0.22844600677490234,
2.2627310752868652,
0.3770410120487213,... | [
-154343.296875
] | [
-209.75112915039062,
-138.05198669433594,
48.19459915161133,
146.4142608642578,
-20.07754898071289,
7.881198883056641,
66.04549407958984,
134.63986206054688,
83.6164779663086,
-30.29151153564453,
-58.328697204589844,
-13.449138641357422,
-53.40821075439453,
-60.82606887817383,
-36.897102... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
1.0120879411697388,
0.5452820062637329,
0.041958000510931015,
0.8369699716567993,
-0.7418109774589539,
-0.05981900170445442,
-1.0912059545516968,
0.2225780040025711,
0.02703399956226349,
1.9674079418182373,
1.0425299406051636,
0.10963500291109085,
1.3622759580612183,
-1.5387710332870483,
... | [
-154402.0625
] | [
-10.415854454040527,
67.7234115600586,
-22.027524948120117,
-83.8543701171875,
35.127540588378906,
10.749218940734863,
72.343505859375,
-11.148588180541992,
-14.992319107055664,
-5.832493782043457,
6.539535045623779,
-2.5935542583465576,
85.8638687133789,
-97.89241790771484,
9.3154401779... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.9254360198974609,
0.7363430261611938,
0.0018939999863505363,
0.9145529866218567,
-0.681922972202301,
-0.0616770014166832,
-0.39937201142311096,
0.9805319905281067,
0.004251999780535698,
1.88782799243927,
1.3875670433044434,
-0.03835799917578697,
1.896875023841858,
-1.2683900594711304,
... | [
-154375.15625
] | [
38.08526611328125,
10.889835357666016,
-20.201438903808594,
41.179691314697266,
7.546664714813232,
41.98575973510742,
0.2681710422039032,
97.62991333007812,
2.723776340484619,
-56.21725845336914,
-23.338241577148438,
5.085240364074707,
-57.096214294433594,
7.329705715179443,
-14.67979049... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.4229240119457245,
1.140125036239624,
0.0013000000035390258,
-1.1185829639434814,
-0.09055200219154358,
-0.025752000510692596,
0.9037190079689026,
0.6509659886360168,
-0.02830599993467331,
-0.7976599931716919,
2.1623220443725586,
0.09466099739074707,
-2.1860599517822266,
-0.1959529966115... | [
-154395.8125
] | [
54.48427963256836,
-22.80782127380371,
-4.368537425994873,
-6.895448684692383,
-0.5361381769180298,
12.9468412399292,
-49.107730865478516,
48.439109802246094,
13.758500099182129,
6.343943119049072,
-14.495199203491211,
-5.855766773223877,
-4.489596843719482,
-6.5696821212768555,
-1.37976... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
0.05543699860572815,
0.9525690078735352,
-0.07338199764490128,
-1.0694530010223389,
-0.03054800070822239,
-0.18698300421237946,
-2.4324610233306885,
-0.3181990087032318,
0.15473400056362152,
2.4759209156036377,
-1.2566640377044678,
0.21445000171661377,
-0.13931499421596527,
1.9650399684906... | [
-154282.171875
] | [
54.21503829956055,
-94.00525665283203,
23.474353790283203,
-210.3904266357422,
-2.163952589035034,
69.5920639038086,
216.56666564941406,
2.5837464332580566,
-81.8970947265625,
-64.14614868164062,
64.85968017578125,
-15.759681701660156,
4.031015872955322,
-3.948668956756592,
-17.566059112... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.5440369844436646,
0.17206700146198273,
0.0955599993467331,
-1.0079779624938965,
-0.1892399936914444,
-0.0081599997356534,
-2.199847936630249,
-0.009506000205874443,
-0.016540000215172768,
0.6919350028038025,
-1.8819689750671387,
0.23216499388217926,
2.1901159286499023,
-0.893526017665863... | [
-154386.359375
] | [
-54.49835205078125,
-43.365535736083984,
-50.64210510253906,
31.60369873046875,
53.093994140625,
20.06972312927246,
61.199920654296875,
-14.085465431213379,
0.2835606336593628,
0.7407634258270264,
-13.972745895385742,
5.402927875518799,
-20.218547821044922,
-28.357877731323242,
4.0878024... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.19912000000476837,
1.1545950174331665,
-0.008635000325739384,
-1.0619020462036133,
0.4541740119457245,
0.0031620000954717398,
1.111868977546692,
0.18452900648117065,
-0.018709000200033188,
0.32166698575019836,
2.2436559200286865,
0.017187999561429024,
-2.045224905014038,
0.84318399429321... | [
-154399.15625
] | [
-28.82599639892578,
30.84627914428711,
0.32391414046287537,
44.557674407958984,
-11.69805908203125,
-1.4310417175292969,
9.875261306762695,
-17.51032066345215,
11.652632713317871,
2.8983967304229736,
-17.249061584472656,
-1.174700379371643,
-16.52786636352539,
4.463263034820557,
-0.78685... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.0959899425506592,
-0.05275699868798256,
-0.03279799968004227,
0.1836549937725067,
-0.17442800104618073,
0.4265210032463074,
1.329211950302124,
0.655875027179718,
0.010831999592483044,
0.14378899335861206,
-0.28646600246429443,
1.5141830444335938,
2.143573045730591,
0.8235729932785034,
... | [
-154365.765625
] | [
-202.48651123046875,
38.289329528808594,
-37.862525939941406,
55.367523193359375,
32.784236907958984,
49.751625061035156,
7.477494716644287,
47.98414611816406,
-107.25272369384766,
8.701723098754883,
-18.2362117767334,
-1.992874264717102,
28.31052589416504,
5.98350715637207,
46.784156799... |
[H+:4].[H:6][C:3]#[C:2]/[C:1](=[N:7]/[H:5])/[O-:8] | [
0.49125999212265015,
0.11670000106096268,
-0.001446999958716333,
-1.00735604763031,
-0.11128199845552444,
0.05580899864435196,
-2.200584888458252,
-0.12606599926948547,
-0.052990999072790146,
0.9843299984931946,
-1.9984480142593384,
0.7584350109100342,
2.3115921020507812,
-0.73901402950286... | [
-154340.59375
] | [
-35.40807342529297,
75.81917572021484,
10.627067565917969,
40.27105712890625,
3.213535785675049,
-12.768750190734863,
-30.355955123901367,
-2.1225295066833496,
17.87091636657715,
13.36385726928711,
87.56082916259766,
-88.69852447509766,
-74.95068359375,
-6.453846454620361,
-54.6884803771... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.13443100452423096,
1.1856549978256226,
0.006039999891072512,
-1.143442988395691,
0.4000850021839142,
-0.05366300046443939,
1.2209429740905762,
0.20525699853897095,
-0.04048199951648712,
0.38141000270843506,
2.2186009883880615,
0.2578969895839691,
-2.01078200340271,
0.9557939767837524,
... | [
-154368.015625
] | [
66.0006103515625,
-61.98197937011719,
-4.008636951446533,
130.2576446533203,
27.244888305664062,
22.765409469604492,
-285.7787780761719,
26.736318588256836,
24.213422775268555,
-17.62580108642578,
-3.6381428241729736,
-14.406726837158203,
-52.877906799316406,
2.496727228164673,
-1.018170... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
1.1164239645004272,
0.4635399878025055,
-0.03264699876308441,
0.6730610132217407,
-0.9073219895362854,
-0.038408998399972916,
-0.06010200083255768,
1.1238210201263428,
0.03212299942970276,
2.193479061126709,
0.738207995891571,
0.11948300153017044,
1.294376015663147,
-1.770177960395813,
0... | [
-154395
] | [
10.260696411132812,
-20.55962562561035,
17.27335548400879,
-17.78689956665039,
13.382841110229492,
17.159175872802734,
-20.247112274169922,
-10.719529151916504,
-19.0267276763916,
-36.445560455322266,
3.081967830657959,
-11.463723182678223,
1.3736634254455566,
-10.023211479187012,
-4.698... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-1.0921770334243774,
-0.4858120083808899,
-0.1104850023984909,
-0.8117300271987915,
0.8033319711685181,
-0.05232999846339226,
1.1000210046768188,
-0.3345319926738739,
-0.06597500294446945,
-2.098119020462036,
-0.9326580166816711,
0.15911200642585754,
-1.2209910154342651,
1.7230329513549805... | [
-154395.515625
] | [
-9.117635726928711,
-15.988310813903809,
57.124900817871094,
71.77698516845703,
55.678985595703125,
24.746185302734375,
-122.12187194824219,
62.29899597167969,
35.21815872192383,
37.55894088745117,
7.170877933502197,
-20.75436019897461,
-13.973255157470703,
-5.1711225509643555,
-20.68316... |
[H+:4].[H:6][C-:3]=[C:2]=[C:1]([H:5])[N:7]=[O:8] | [
-0.22195999324321747,
0.9505509734153748,
0.02267399989068508,
0.9903200268745422,
0.2822299897670746,
0.18234799802303314,
1.9553380012512207,
-0.3632600009441376,
-0.09482699632644653,
-1.93305504322052,
-1.3408210277557373,
0.7074350118637085,
-0.13041000068187714,
1.9695409536361694,
... | [
-154288.484375
] | [
-74.1890640258789,
-7.242419719696045,
1.3507391214370728,
-3.177020788192749,
-14.333989143371582,
-17.135597229003906,
-45.500022888183594,
30.62457847595215,
17.4512939453125,
108.23605346679688,
20.63637351989746,
-82.89553833007812,
-9.082114219665527,
60.22032165527344,
-5.42015314... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.0608460009098053,
0.23881299793720245,
-0.2765049934387207,
1.2765049934387207,
-0.07395599782466888,
-0.1333950012922287,
2.5369749069213867,
0.026612000539898872,
0.2146259993314743,
-2.735883951187134,
-0.42228400707244873,
0.6228460073471069,
-0.34023699164390564,
1.276095986366272,... | [
-154314.9375
] | [
48.78278732299805,
48.267364501953125,
18.106250762939453,
240.14871215820312,
11.476930618286133,
43.47833251953125,
-245.76376342773438,
-17.311630249023438,
-64.5887680053711,
55.347896575927734,
65.8725814819336,
-47.606285095214844,
7.908300876617432,
4.815230369567871,
-14.04798984... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.3357659578323364,
0.21874600648880005,
-0.010951000265777111,
-0.006897999905049801,
0.9749889969825745,
0.01523400004953146,
1.1539499759674072,
0.08068499714136124,
0.007379000075161457,
-2.182594060897827,
0.9092569947242737,
-0.10194700211286545,
0.05038800090551376,
1.6063430309295... | [
-154417.546875
] | [
9.604467391967773,
-22.25469207763672,
-5.15777587890625,
0.6924257874488831,
-13.93254566192627,
2.121023654937744,
29.742738723754883,
-12.311430931091309,
2.751551866531372,
-9.636736869812012,
-1.825617790222168,
2.081183433532715,
-2.687739372253418,
3.0968308448791504,
0.1095639318... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.9530280232429504,
0.778331995010376,
-0.03494400158524513,
-0.4658850133419037,
1.0087440013885498,
0.044707998633384705,
0.9491900205612183,
-0.5725209712982178,
-0.0011070000473409891,
1.806907057762146,
1.3781230449676514,
-0.020284999161958694,
-1.1206430196762085,
1.8939340114593506... | [
-154393.203125
] | [
-60.42366409301758,
-37.1445426940918,
12.673439025878906,
-53.174957275390625,
13.741570472717285,
-24.099050521850586,
-11.892163276672363,
-6.797224521636963,
1.820202112197876,
17.056188583374023,
23.97574806213379,
0.9823175668716431,
24.285133361816406,
-1.2375015020370483,
3.99448... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.376731038093567,
0.2002509981393814,
-0.14711500704288483,
0.09371700137853622,
0.9635019898414612,
0.12570199370384216,
-1.1515120267868042,
0.14015500247478485,
0.04100099951028824,
2.2732980251312256,
0.7796630263328552,
-0.5354620218276978,
0.1180189996957779,
1.5845459699630737,
1... | [
-154404.328125
] | [
-21.793947219848633,
-100.69395446777344,
48.756614685058594,
-8.46252727508545,
0.4916912019252777,
-34.12434005737305,
-58.71699523925781,
-49.09385681152344,
-4.409401893615723,
-18.027219772338867,
-18.167800903320312,
8.468531608581543,
1.939949870109558,
1.0771760940551758,
-6.4301... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
1.1034079790115356,
-0.17509999871253967,
0.002974000060930848,
-0.22168700397014618,
0.061452001333236694,
0.5291579961776733,
-1.4458470344543457,
-0.6249380111694336,
-0.10566800087690353,
-0.22591200470924377,
0.43667399883270264,
1.5625540018081665,
-2.306180953979492,
-0.767168998718... | [
-154380.78125
] | [
175.74876403808594,
37.62882614135742,
-11.806166648864746,
-44.177433013916016,
-12.098398208618164,
-19.620384216308594,
17.803895950317383,
76.92198181152344,
78.48905944824219,
-0.7929312586784363,
-12.892509460449219,
-8.661309242248535,
9.038359642028809,
-1.1269497871398926,
-10.5... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.0805699825286865,
0.11515700072050095,
-0.13844700157642365,
0.20972000062465668,
-0.18983300030231476,
0.39084601402282715,
1.289551019668579,
0.7600119709968567,
0.07130499929189682,
0.007228999864310026,
-0.9838950037956238,
1.2681469917297363,
1.9480160474777222,
1.0257530212402344,... | [
-154332.296875
] | [
-290.2757873535156,
-47.31114196777344,
7.185464859008789,
39.032691955566406,
-63.95195770263672,
38.21431350708008,
-116.8817367553711,
-61.52960205078125,
-128.2642059326172,
19.534709930419922,
60.88924026489258,
-29.42917251586914,
103.58304595947266,
43.016204833984375,
98.48436737... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.019961999729275703,
0.29085201025009155,
-0.043724000453948975,
1.353219985961914,
-0.0036059999838471413,
-0.1380389928817749,
2.564207077026367,
-0.05266600102186203,
0.11687000095844269,
-2.7689061164855957,
-0.5541589856147766,
0.24696199595928192,
-0.223130002617836,
1.367202997207... | [
-154338.515625
] | [
39.43949508666992,
72.8493881225586,
-15.038593292236328,
100.9059829711914,
-13.949065208435059,
32.73224639892578,
-0.5896554589271545,
0.9911270141601562,
-25.724079132080078,
-10.883903503417969,
-2.1195342540740967,
-0.2136019468307495,
-4.9636759757995605,
-3.161797285079956,
4.973... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.