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] | [
0.4900430142879486,
0.17716600000858307,
-0.046817000955343246,
-0.9937580227851868,
-0.14148500561714172,
0.044426001608371735,
-2.1802759170532227,
-0.09664399921894073,
-0.01596600003540516,
0.7527220249176025,
-1.9330400228500366,
0.16368399560451508,
2.236560106277466,
-0.894447028636... | [
-154393.3125
] | [
-2.379371166229248,
-48.308448791503906,
29.39238929748535,
52.5989875793457,
29.571775436401367,
-14.872138977050781,
-75.44597625732422,
18.260845184326172,
4.864819049835205,
13.118634223937988,
28.909135818481445,
-5.4909892082214355,
-38.01445007324219,
-12.358681678771973,
-9.31443... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.328179955482483,
0.14211300015449524,
-0.043942999094724655,
0.13430699706077576,
1.009714961051941,
-0.0003110000106971711,
-0.9983180165290833,
0.12590299546718597,
0.021919000893831253,
2.338850975036621,
0.5369600057601929,
-0.13103599846363068,
0.20311400294303894,
1.445899009704589... | [
-154402.90625
] | [
-20.793663024902344,
-92.97770690917969,
-4.9062395095825195,
36.25141143798828,
42.79402542114258,
9.707383155822754,
-117.47386169433594,
-23.676050186157227,
-28.3200740814209,
5.191300392150879,
3.75907039642334,
1.4112622737884521,
-2.318077325820923,
7.681219577789307,
12.549774169... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.02627900056540966,
0.4168590009212494,
-0.016398999840021133,
1.3619680404663086,
0.090829998254776,
-0.02032800018787384,
2.5389320850372314,
-0.13509799540042877,
0.010905999690294266,
-2.7464489936828613,
-0.6780670285224915,
-0.07026100158691406,
-0.3441680073738098,
1.4788960218429... | [
-154352.15625
] | [
6.142503261566162,
32.91229248046875,
-6.9892706871032715,
2.9491047859191895,
-1.4667099714279175,
-0.047828905284404755,
-5.056308746337891,
-1.7650721073150635,
3.242025136947632,
0.046472325921058655,
5.073184490203857,
1.8383641242980957,
7.735988140106201,
-12.964061737060547,
4.53... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.2793769836425781,
0.16646499931812286,
-0.030476000159978867,
0.09503699839115143,
1.0200170278549194,
0.04157299920916557,
-1.1441270112991333,
0.20913299918174744,
-0.12925000488758087,
2.2177679538726807,
0.643680989742279,
-0.03212200105190277,
0.25808799266815186,
1.5061910152435303... | [
-154406.578125
] | [
-5.559248924255371,
-82.47313690185547,
7.820858478546143,
-12.290131568908691,
28.79135513305664,
-0.2280772626399994,
-12.84041976928711,
-18.065763473510742,
39.93001937866211,
34.52476119995117,
25.15433120727539,
-2.8122031688690186,
-24.15607261657715,
-9.574692726135254,
-45.30310... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
-0.4878450036048889,
-0.15020200610160828,
-0.010720999911427498,
0.9648680090904236,
0.02088399976491928,
-0.00838600005954504,
2.1644809246063232,
0.07626999914646149,
-0.00203000009059906,
-0.6635779738426208,
1.9172639846801758,
0.08325999975204468,
-2.1681599617004395,
1.0107330083847... | [
-154403
] | [
-0.48815271258354187,
8.228069305419922,
5.108233451843262,
13.86646842956543,
-4.1140923500061035,
-1.3043912649154663,
-6.182800769805908,
-1.8073798418045044,
1.8817212581634521,
-9.417900085449219,
-16.32895851135254,
-2.9025495052337646,
2.8715734481811523,
0.01045538391917944,
0.88... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
-1.14785897731781,
1.142279028892517,
0.03174800053238869,
-0.5120490193367004,
-0.2259030044078827,
-0.13007499277591705,
1.026190996170044,
-0.015634000301361084,
-0.09787999838590622,
-2.0942540168762207,
1.0822550058364868,
-0.6443229913711548,
-1.4012010097503662,
1.386551022529602,
... | [
-154391.359375
] | [
9.039810180664062,
15.967893600463867,
-17.056507110595703,
34.757694244384766,
16.27518653869629,
60.6024284362793,
41.09054946899414,
-15.637187004089355,
-0.38466256856918335,
34.20925521850586,
18.17012596130371,
32.34663009643555,
18.772724151611328,
-15.284201622009277,
-79.6689071... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.7745910286903381,
0.855059027671814,
-0.04392100125551224,
0.5473970174789429,
0.9170680046081543,
-0.03204900026321411,
-1.0210230350494385,
-0.4347909986972809,
0.014682999812066555,
-1.5358730554580688,
1.5466070175170898,
0.05733799934387207,
1.2460399866104126,
1.7492879629135132,
... | [
-154377.625
] | [
-62.793190002441406,
13.53906536102295,
6.931049346923828,
187.02774047851562,
56.83141326904297,
32.677005767822266,
-17.274662017822266,
-64.91046905517578,
-6.093888282775879,
-19.97519302368164,
38.816680908203125,
-1.515287160873413,
-30.792346954345703,
-15.77023983001709,
-33.1469... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1376370191574097,
0.05734900012612343,
-0.095100998878479,
0.28460898995399475,
-0.16060000658035278,
0.5034809708595276,
1.3798439502716064,
0.6733739972114563,
-0.012319999746978283,
0.06024700030684471,
-0.5337989926338196,
1.519711971282959,
2.2883460521698,
0.9410160183906555,
0.... | [
-154382.15625
] | [
-77.73112487792969,
-4.8105854988098145,
32.349220275878906,
-61.70613479614258,
17.337604522705078,
-20.28915023803711,
8.83622932434082,
1.0887176990509033,
-15.565449714660645,
23.39466094970703,
3.9570538997650146,
-10.73122501373291,
-14.330245018005371,
-12.788839340209961,
2.48758... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.33685600757598877,
1.155066967010498,
-0.1357479989528656,
-1.1695690155029297,
-0.1198820024728775,
0.06381499767303467,
0.8905100226402283,
0.6528940200805664,
0.03270899876952171,
-0.9775230288505554,
2.054318904876709,
0.2692059874534607,
-2.2222259044647217,
-0.15247799456119537,
... | [
-154371.765625
] | [
-110.8095932006836,
-3.4858109951019287,
80.75519561767578,
101.6434097290039,
38.98488235473633,
-50.46003341674805,
-10.783772468566895,
35.31194305419922,
-14.520730972290039,
54.41478729248047,
-26.714096069335938,
-34.875240325927734,
-19.378915786743164,
-13.250650405883789,
2.3560... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
1.1359410285949707,
-0.33423998951911926,
-0.20124199986457825,
-0.2991720139980316,
-0.6126239895820618,
-0.3364959955215454,
-1.1407300233840942,
0.6755970120429993,
-0.2788420021533966,
-0.21081599593162537,
-1.5619029998779297,
-0.8446829915046692,
-2.207974910736084,
0.862627029418945... | [
-154340.65625
] | [
178.84207153320312,
182.409912109375,
121.4207763671875,
26.294464111328125,
26.577966690063477,
-25.421897888183594,
-77.1400375366211,
24.655303955078125,
-99.54083251953125,
-52.37853240966797,
-4.279184818267822,
-13.105621337890625,
68.45609283447266,
-23.35169219970703,
28.42295455... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.5964540243148804,
0.9609289765357971,
-0.03357800096273422,
1.1397570371627808,
-0.32742801308631897,
-0.01949400082230568,
-1.0283960103988647,
-0.307453989982605,
0.006178999785333872,
1.0653220415115356,
1.983572006225586,
-0.0004450000124052167,
2.0739240646362305,
-0.770303010940551... | [
-154414.265625
] | [
50.59944152832031,
14.351457595825195,
16.125438690185547,
-79.3716812133789,
73.40103912353516,
1.7002053260803223,
-17.300832748413086,
-30.782028198242188,
-1.2168409824371338,
-5.011758804321289,
-36.57825469970703,
-3.0650224685668945,
23.595138549804688,
-13.227590560913086,
-2.453... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1658940315246582,
0.013206000439822674,
-0.07423900067806244,
0.21243399381637573,
-0.23296800255775452,
0.3679490089416504,
1.2748759984970093,
0.655003011226654,
0.10792700201272964,
-0.0032190000638365746,
-0.8475049734115601,
1.1994400024414062,
2.1272668838500977,
1.011785984039306... | [
-154356.671875
] | [
-188.91847229003906,
1.1312435865402222,
-25.826982498168945,
-22.416156768798828,
-21.014543533325195,
2.0418522357940674,
46.08193588256836,
123.87972259521484,
-58.716495513916016,
23.108633041381836,
-8.409666061401367,
33.20875549316406,
-18.993314743041992,
3.6876306533813477,
16.9... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.28716200590133667,
1.0114870071411133,
-0.00835500005632639,
0.8821730017662048,
0.2697890102863312,
0.2629930078983307,
1.933771014213562,
-0.2768310010433197,
-0.19392499327659607,
-1.8481240272521973,
-1.310829997062683,
0.17572100460529327,
-0.043800000101327896,
2.164254903793335,
... | [
-154307.84375
] | [
60.99838638305664,
83.42411804199219,
26.792959213256836,
135.31448364257812,
-31.890104293823242,
-71.15853118896484,
-48.32094192504883,
6.705784797668457,
88.39283752441406,
75.83380889892578,
-11.149558067321777,
-11.178038597106934,
-40.91194534301758,
-52.60749816894531,
-7.5212855... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.0997660160064697,
0.03960699960589409,
0.06787300109863281,
0.23336300253868103,
-0.17189200222492218,
0.5140290260314941,
1.327247977256775,
0.6405879855155945,
-0.02408199943602085,
0.3880229890346527,
-0.6152049899101257,
1.4812829494476318,
2.2694339752197266,
0.7631750106811523,
... | [
-154389.609375
] | [
-94.63746643066406,
-0.6365914344787598,
-10.380434036254883,
17.889333724975586,
9.344820022583008,
7.4823455810546875,
58.49646759033203,
28.764257431030273,
12.286087036132812,
-10.237378120422363,
1.8697148561477661,
10.593057632446289,
-32.72585678100586,
-2.9018261432647705,
-12.76... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.7257530093193054,
0.8627880215644836,
-0.002966000000014901,
1.0367850065231323,
-0.4551819860935211,
-0.022021999582648277,
-1.0430320501327515,
-0.17320099472999573,
-0.010672999545931816,
1.3995929956436157,
1.6850680112838745,
0.13401499390602112,
1.978309988975525,
-1.02590203285217... | [
-154418.171875
] | [
18.611656188964844,
7.020914554595947,
2.44901442527771,
35.339359283447266,
25.369291305541992,
8.395246505737305,
-69.18785095214844,
-7.874576091766357,
8.942795753479004,
1.454363226890564,
5.584140300750732,
-7.497525691986084,
-21.317886352539062,
8.790743827819824,
-1.538085818290... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.9928140044212341,
-0.636139988899231,
0.0033390000462532043,
0.9335659742355347,
0.6628350019454956,
0.04256400093436241,
-1.0669339895248413,
-0.0807730033993721,
-0.05591300129890442,
1.6791549921035767,
-1.466223955154419,
0.17548500001430511,
1.68087899684906,
1.6357769966125488,
-... | [
-154391.90625
] | [
-39.242244720458984,
-78.72012329101562,
7.771169185638428,
23.570783615112305,
137.41983032226562,
-33.29056167602539,
-101.8457260131836,
-68.67401123046875,
37.18883514404297,
10.984086990356445,
23.784074783325195,
-11.228456497192383,
-55.02070236206055,
-74.22754669189453,
31.14201... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.6331620216369629,
1.0075039863586426,
-0.07909899950027466,
0.7607920169830322,
0.7777310013771057,
0.010905000381171703,
-1.0699139833450317,
-0.2425670027732849,
0.03294200077652931,
-1.1825549602508545,
1.9452999830245972,
0.1749430000782013,
1.5462640523910522,
1.6041580438613892,
... | [
-154392.359375
] | [
-5.103255748748779,
32.49165344238281,
38.59332275390625,
55.166297912597656,
86.49887084960938,
-13.072842597961426,
-43.94829559326172,
-37.64054489135742,
-17.73509407043457,
14.60802173614502,
-24.18650245666504,
-17.620817184448242,
-24.755754470825195,
-32.46223831176758,
6.3685407... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.00546000013127923,
1.202638030052185,
-0.06398099660873413,
1.0911730527877808,
0.21856999397277832,
0.08574499934911728,
-1.0943540334701538,
0.35942399501800537,
0.053314000368118286,
0.2753170132637024,
2.3703761100769043,
-0.10508500039577484,
2.1030631065368652,
0.6813539862632751,
... | [
-154379.5625
] | [
13.87390422821045,
16.057445526123047,
33.4085578918457,
16.981372833251953,
87.14524841308594,
-45.00258255004883,
36.92002487182617,
30.565500259399414,
-23.523029327392578,
-31.575103759765625,
-70.79084014892578,
6.3255228996276855,
-12.556461334228516,
-34.636165618896484,
10.758301... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.03092700056731701,
0.33068299293518066,
-0.02079400047659874,
-1.4021650552749634,
0.04914800077676773,
0.001487000030465424,
-2.599982976913452,
-0.07377900183200836,
-0.0013749999925494194,
2.8456308841705322,
-0.564316987991333,
-0.051601000130176544,
0.2655009925365448,
1.39035701751... | [
-154349.234375
] | [
-16.01719093322754,
-6.629446506500244,
-7.255843162536621,
15.925945281982422,
-7.462920665740967,
-4.508285045623779,
27.98603057861328,
-1.1414048671722412,
5.485592842102051,
-16.841943740844727,
26.46609115600586,
3.8112051486968994,
4.943526744842529,
-0.1688004434108734,
5.2728552... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.27314600348472595,
0.9639300107955933,
0.07243900001049042,
1.0421409606933594,
0.31442898511886597,
0.03713100031018257,
2.101454019546509,
-0.3058890104293823,
-0.03187299892306328,
-1.9192960262298584,
-1.6216609477996826,
0.3627539873123169,
-0.6813480257987976,
2.024188995361328,
... | [
-154309.734375
] | [
81.79934692382812,
116.30045318603516,
-29.736173629760742,
44.626564025878906,
-9.465027809143066,
-0.569871187210083,
-41.52654266357422,
6.858160495758057,
12.149567604064941,
81.28241729736328,
85.31642150878906,
-47.81040573120117,
57.00080490112305,
-20.40267562866211,
18.318708419... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.09334500133991241,
0.8904079794883728,
-0.09285300225019455,
0.9945690035820007,
0.06745400279760361,
-0.24216799437999725,
2.1232550144195557,
-0.34442299604415894,
0.18357999622821808,
-2.167710065841675,
-1.0035769939422607,
0.334540992975235,
0.19042900204658508,
1.9237229824066162,... | [
-154325.40625
] | [
-24.11065101623535,
38.19384002685547,
6.016054153442383,
163.6613006591797,
-70.80596160888672,
49.88300323486328,
-72.38221740722656,
3.2146542072296143,
-65.53523254394531,
20.599254608154297,
-25.016361236572266,
-19.878637313842773,
-14.01878547668457,
13.571820259094238,
13.4249076... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
-0.38075700402259827,
0.13471800088882446,
0.10922300070524216,
0.9312729835510254,
-0.3207330107688904,
0.17857900261878967,
2.0948359966278076,
-0.12485799938440323,
-0.09518200159072876,
-0.9920840263366699,
-1.859241008758545,
0.12684600055217743,
-2.322890043258667,
-0.601814985275268... | [
-154384.328125
] | [
-122.06498718261719,
-14.596341133117676,
-38.51248550415039,
87.80477142333984,
18.989418029785156,
-7.978848934173584,
-21.8800106048584,
-7.355930328369141,
15.491106033325195,
-34.04909133911133,
60.63471603393555,
-15.024789810180664,
15.109986305236816,
-3.466148853302002,
-0.44054... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
1.100862979888916,
0.46836400032043457,
-0.11857900023460388,
-0.38058099150657654,
0.4759739935398102,
-0.3748129904270172,
-1.2873320579528809,
0.09910299628973007,
0.6789100170135498,
-0.7890290021896362,
1.3928730487823486,
-0.8209199905395508,
-2.2229440212249756,
0.5934569835662842,
... | [
-154346.34375
] | [
179.13844299316406,
-184.46458435058594,
72.79285430908203,
58.23040771484375,
95.53726959228516,
9.350825309753418,
48.63346481323242,
-62.459716796875,
39.36736297607422,
12.087729454040527,
-13.373387336730957,
-24.661598205566406,
-19.380298614501953,
-2.745285987854004,
14.662329673... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.012644000351428986,
0.8374320268630981,
-0.04429500177502632,
-1.2029809951782227,
0.11755000054836273,
0.15504099428653717,
-2.4375860691070557,
-0.3718459904193878,
-0.040810998529195786,
2.643692970275879,
-0.9765080213546753,
0.4149790108203888,
-0.04862700030207634,
1.9927589893341... | [
-154283.34375
] | [
135.69308471679688,
63.45287322998047,
10.483070373535156,
-176.05172729492188,
-85.95314025878906,
-48.28327941894531,
169.99549865722656,
15.214653968811035,
30.57433319091797,
-110.65974426269531,
4.730770111083984,
-54.602142333984375,
-12.322600364685059,
-48.6904411315918,
12.39508... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1123590469360352,
-0.2155669927597046,
-0.05061500146985054,
0.26787900924682617,
-0.1958490014076233,
0.4322130084037781,
1.2067739963531494,
0.7632849812507629,
-0.06266800314188004,
0.42963600158691406,
-0.4055500030517578,
1.4582350254058838,
1.76991605758667,
0.9025800228118896,
... | [
-154364.828125
] | [
-190.0827178955078,
69.0248031616211,
5.154301643371582,
-19.753814697265625,
-34.093833923339844,
-6.426982879638672,
6.297975063323975,
-23.16281509399414,
32.78925323486328,
-16.570362091064453,
-13.698410987854004,
21.515384674072266,
29.91162872314453,
43.64469909667969,
-1.90606498... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-0.52469402551651,
0.9998930096626282,
-0.14238199591636658,
-1.1838489770889282,
-0.19116799533367157,
0.012258999980986118,
1.0399709939956665,
-0.3699229955673218,
-0.041804999113082886,
-0.9242370128631592,
2.012468099594116,
0.13462300598621368,
-2.0792250633239746,
-0.552739977836608... | [
-154397.296875
] | [
-17.85051918029785,
41.106605529785156,
77.02701568603516,
138.45103454589844,
48.6756477355957,
-29.835290908813477,
29.61244773864746,
-145.29046630859375,
21.99370002746582,
6.24416971206665,
-27.560665130615234,
-21.162614822387695,
-75.20979309082031,
-20.278785705566406,
6.81714296... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.3404890298843384,
0.18968799710273743,
-0.0738999992609024,
0.0476670004427433,
0.9819599986076355,
0.060242000967264175,
-1.1538759469985962,
0.1144689992070198,
0.03817800059914589,
2.2367589473724365,
0.8777830004692078,
-0.27710598707199097,
0.06786800175905228,
1.5351999998092651,
... | [
-154415.65625
] | [
4.412710666656494,
3.9480464458465576,
5.757228851318359,
-11.040006637573242,
-25.048978805541992,
-38.55337905883789,
-22.492996215820312,
-13.573872566223145,
-7.483072757720947,
-14.917573928833008,
-22.96260643005371,
4.4271559715271,
2.215724468231201,
20.619123458862305,
23.861738... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1288690567016602,
-0.2849879860877991,
0.12931300699710846,
0.2553600072860718,
-0.329118013381958,
0.5171949863433838,
1.155627965927124,
0.8329439759254456,
0.11386299878358841,
0.4855319857597351,
-1.11742103099823,
1.2516239881515503,
1.9785720109939575,
1.0194560289382935,
0.6921... | [
-154374.375
] | [
-66.51632690429688,
73.41108703613281,
-32.01112747192383,
55.25279235839844,
-31.661760330200195,
-26.06999969482422,
-50.61073303222656,
-102.5535888671875,
-31.972698211669922,
-3.5172970294952393,
28.987825393676758,
12.612601280212402,
44.3271598815918,
10.078530311584473,
30.766054... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
0.1562969982624054,
1.0423020124435425,
-0.15892300009727478,
-1.1253520250320435,
0.4538179934024811,
0.37261900305747986,
-2.032888889312744,
-0.5959519743919373,
-0.0994969978928566,
2.036947011947632,
-1.2045890092849731,
0.33403000235557556,
0.22125600278377533,
2.05480694770813,
-0... | [
-154265.484375
] | [
55.89358901977539,
-136.37034606933594,
67.37809753417969,
-127.71369934082031,
-172.46090698242188,
-128.16026306152344,
73.47505950927734,
163.79454040527344,
56.50905227661133,
28.40706443786621,
-23.06388282775879,
5.75306510925293,
9.825468063354492,
63.655967712402344,
-6.519182682... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.00788700021803379,
1.1499639749526978,
-0.022052999585866928,
1.127498984336853,
0.3435699939727783,
-0.03711999952793121,
-1.0952860116958618,
0.30862998962402344,
0.03246000036597252,
0.04218599945306778,
2.2890119552612305,
0.03895999863743782,
2.266148090362549,
0.16804200410842896,... | [
-154380.28125
] | [
-12.159627914428711,
78.86163330078125,
10.417500495910645,
30.589824676513672,
-79.36917877197266,
24.656909942626953,
31.548391342163086,
37.49052429199219,
-16.71257209777832,
-12.770462036132812,
-44.41940689086914,
-4.80292272567749,
-44.821739196777344,
45.625282287597656,
-11.8617... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.0864299535751343,
-0.04696600139141083,
0.0836080014705658,
0.30020201206207275,
-0.1982090026140213,
0.5618550181388855,
1.1690280437469482,
0.7104099988937378,
-0.0006249999860301614,
0.3340100049972534,
-0.6949489712715149,
1.5492559671401978,
2.0779080390930176,
1.0838760137557983,
... | [
-154384.078125
] | [
45.635955810546875,
-14.954741477966309,
23.87933921813965,
-69.28263854980469,
-62.53627014160156,
7.075491905212402,
83.70590209960938,
78.9854507446289,
-57.581722259521484,
10.04636001586914,
13.626309394836426,
-13.364217758178711,
-25.3527774810791,
-16.096158981323242,
-16.5870342... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.5278339982032776,
-0.08495400100946426,
-0.049942001700401306,
-0.9020630121231079,
-0.49714401364326477,
-0.026149999350309372,
-2.158021926879883,
0.019308999180793762,
0.04307200014591217,
0.22317999601364136,
1.8096539974212646,
0.009611000306904316,
1.8565540313720703,
1.52374899387... | [
-154337.078125
] | [
0.7088612914085388,
-197.07154846191406,
19.237468719482422,
-210.84580993652344,
122.73017883300781,
5.177568435668945,
159.26487731933594,
-83.10513305664062,
-16.567066192626953,
-145.47898864746094,
144.7867889404297,
9.081133842468262,
-91.24193572998047,
-49.11125564575195,
-37.766... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.5470110177993774,
1.1136080026626587,
-0.09958600252866745,
0.8254110217094421,
0.7554669976234436,
-0.0009820000268518925,
-1.0661330223083496,
-0.21701599657535553,
0.2047870010137558,
-1.3808560371398926,
1.8582969903945923,
-0.27813199162483215,
1.5375269651412964,
1.557790994644165... | [
-154359.03125
] | [
-79.98113250732422,
-97.49678039550781,
48.63066101074219,
37.87957763671875,
61.797218322753906,
24.438068389892578,
33.973472595214844,
75.94863891601562,
-95.11941528320312,
51.339595794677734,
-2.329148292541504,
13.159394264221191,
-7.433102130889893,
-36.88920974731445,
-34.9601211... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.00406799977645278,
0.38919898867607117,
-0.03583399951457977,
-1.4376319646835327,
0.04118400067090988,
0.1581690013408661,
-2.5860350131988525,
-0.13575999438762665,
-0.07789000123739243,
2.921839952468872,
-0.6421359777450562,
0.24669800698757172,
0.1791509985923767,
1.424981951713562... | [
-154334.203125
] | [
0.9098069667816162,
-3.2409567832946777,
31.55392074584961,
88.00483703613281,
-0.002729760017246008,
-29.732738494873047,
-66.03923034667969,
-14.322731018066406,
8.467369079589844,
-65.23353576660156,
40.31869125366211,
-24.423809051513672,
5.007771968841553,
31.551084518432617,
-7.639... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.02310599945485592,
0.4719190001487732,
-0.02986999973654747,
1.3269000053405762,
0.09501399844884872,
-0.02934800088405609,
2.5200579166412354,
-0.13728100061416626,
0.02901500090956688,
-2.726912021636963,
-0.6902409791946411,
0.10453400015830994,
-0.35157299041748047,
1.46824598312377... | [
-154350.046875
] | [
-18.67827796936035,
-49.86320495605469,
-7.037156581878662,
68.1031723022461,
-1.750410556793213,
0.9584884643554688,
-33.27650451660156,
-3.653059244155884,
1.8324646949768066,
-7.720099449157715,
-11.258060455322266,
-1.087369441986084,
-5.497838497161865,
31.402542114257812,
4.0632467... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.212501049041748,
0.1337449997663498,
-0.21542100608348846,
-0.20868800580501556,
1.0686190128326416,
0.050471000373363495,
0.9977629780769348,
0.1801079958677292,
0.16721700131893158,
-2.278130054473877,
0.4194369912147522,
-0.29972100257873535,
-0.012749999761581421,
1.7128239870071411... | [
-154380.53125
] | [
-88.19932556152344,
-173.5171356201172,
66.03958129882812,
69.1732177734375,
53.93246078491211,
38.71728515625,
100.73117065429688,
-33.18937683105469,
-37.44000244140625,
10.52731704711914,
7.381444454193115,
-18.75005340576172,
-7.837069988250732,
-0.4337092936038971,
34.54977416992187... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-1.1237839460372925,
-0.3561910092830658,
0.049612000584602356,
-0.6681119799613953,
0.9579060077667236,
-0.05269100144505501,
0.971032977104187,
-0.44067299365997314,
-0.04627300053834915,
-2.104142904281616,
-0.7207739949226379,
0.08099599927663803,
-1.2176239490509033,
1.858625054359436... | [
-154406.71875
] | [
46.40951156616211,
74.17581176757812,
-29.694623947143555,
25.37378692626953,
-60.91703796386719,
29.387990951538086,
85.49615478515625,
-16.46339225769043,
45.24723434448242,
-27.719711303710938,
-5.597846031188965,
0.4568091034889221,
9.956856727600098,
17.133920669555664,
-3.746926546... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.3083359897136688,
1.2036629915237427,
-0.04768599942326546,
1.154047966003418,
-0.014964999631047249,
-0.025623999536037445,
-1.0213580131530762,
0.5118619799613953,
-0.010595999658107758,
0.5730289816856384,
2.25062894821167,
0.29787200689315796,
2.225161075592041,
-0.08989500254392624,... | [
-154375.421875
] | [
-59.13695526123047,
-55.617305755615234,
29.25457191467285,
-2.5586211681365967,
111.0176010131836,
4.134331703186035,
134.31539916992188,
116.48715209960938,
-1.8021942377090454,
-11.683731079101562,
-35.38164520263672,
-25.634220123291016,
2.8190393447875977,
-0.5128557682037354,
0.521... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
0.03345499932765961,
0.8457139730453491,
-0.16218000650405884,
1.1264259815216064,
-0.005652999971061945,
-0.18978899717330933,
2.353559970855713,
-0.37064000964164734,
0.11624599993228912,
-2.569005012512207,
-0.7225000262260437,
0.3331640064716339,
0.08987600356340408,
1.8983919620513916... | [
-154310.9375
] | [
-141.08154296875,
-8.853612899780273,
72.09228515625,
207.27955627441406,
-56.84568786621094,
38.00782775878906,
-120.65348815917969,
10.755489349365234,
-39.125736236572266,
47.37544250488281,
-20.099498748779297,
-29.799213409423828,
13.455406188964844,
-15.452554702758789,
-15.1210517... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
0.906944990158081,
1.1064579486846924,
-0.01394800003618002,
0.4660849869251251,
-0.20385999977588654,
-0.06081800162792206,
-1.007343053817749,
-0.20520299673080444,
-0.13032600283622742,
1.1656030416488647,
1.3835610151290894,
1.0875639915466309,
1.933616042137146,
1.3258719444274902,
... | [
-154386.484375
] | [
65.12862396240234,
196.39434814453125,
14.547225952148438,
-4.8806281089782715,
-56.1981086730957,
-0.331327885389328,
-169.43341064453125,
4.357637405395508,
34.79396057128906,
-0.4482083320617676,
-20.64212989807129,
-37.13214111328125,
-62.786766052246094,
-16.199892044067383,
37.0643... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-1.0254030227661133,
-0.5343210101127625,
0.017420999705791473,
-0.794173002243042,
0.7937769889831543,
-0.026352999731898308,
1.0734390020370483,
-0.23601900041103363,
-0.0045819999650120735,
-1.9591120481491089,
-1.0558160543441772,
0.0017890000017359853,
-1.4253660440444946,
1.692535042... | [
-154421.578125
] | [
-6.659812927246094,
17.32847785949707,
-11.551125526428223,
-14.290160179138184,
22.81940269470215,
15.831424713134766,
11.943142890930176,
-38.60533142089844,
5.3133463859558105,
-5.28334379196167,
-2.3668429851531982,
1.4180924892425537,
14.299787521362305,
-17.19136619567871,
-6.40203... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
0.0007820000173524022,
0.4089069962501526,
0.002426000079140067,
-1.3400620222091675,
-0.10654500126838684,
0.03725200146436691,
-2.585257053375244,
-0.08949799835681915,
-0.081495001912117,
2.7995688915252686,
-0.6831390261650085,
0.1924320012331009,
0.02292099967598915,
1.460659980773925... | [
-154336.09375
] | [
-38.48598861694336,
25.88575553894043,
23.283653259277344,
-102.66859436035156,
13.387104034423828,
-17.803823471069336,
57.69119644165039,
-10.713654518127441,
30.502670288085938,
-29.418621063232422,
29.695629119873047,
-14.248788833618164,
12.51173210144043,
19.737356185913086,
-14.21... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
-0.5334939956665039,
-0.143203005194664,
0.016489999368786812,
0.995576024055481,
-0.13007299602031708,
0.1285569965839386,
2.187835931777954,
-0.03434799984097481,
-0.03640500083565712,
-0.3171919882297516,
1.8267079591751099,
0.38895300030708313,
-2.0418269634246826,
1.2203559875488281,
... | [
-154387.234375
] | [
33.881351470947266,
-29.06556510925293,
5.170563697814941,
-13.442584991455078,
-2.692323684692383,
-14.083526611328125,
31.255971908569336,
17.372426986694336,
-6.886125564575195,
-59.116111755371094,
-47.59912109375,
-43.39830017089844,
47.499839782714844,
-8.531352996826172,
-16.94158... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1561349630355835,
-0.1916709989309311,
0.04979399964213371,
0.2502810060977936,
-0.34693899750709534,
0.4241659939289093,
1.2277419567108154,
0.7476130127906799,
0.06546399742364883,
0.5360910296440125,
-0.7525460124015808,
1.4145430326461792,
1.9510300159454346,
1.0559760332107544,
0... | [
-154383.328125
] | [
-52.82685470581055,
34.58491516113281,
-9.785388946533203,
10.847264289855957,
29.287397384643555,
33.307044982910156,
3.939397096633911,
-4.9592671394348145,
6.653939247131348,
-26.418804168701172,
-0.30182820558547974,
-10.726605415344238,
-17.154682159423828,
-12.686773300170898,
-32.... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
0.11723600327968597,
0.9175980091094971,
-0.08418100327253342,
-1.200806975364685,
0.20128899812698364,
0.26375800371170044,
-2.3398730754852295,
-0.4278149902820587,
-0.09101100265979767,
2.4006800651550293,
-0.9338269829750061,
0.07627300173044205,
0.11033099889755249,
1.9440929889678955... | [
-154314.03125
] | [
-9.69398307800293,
-73.64244842529297,
49.84121322631836,
-137.6362762451172,
-90.14545440673828,
-99.4334716796875,
231.46563720703125,
129.71893310546875,
66.62081909179688,
46.17901611328125,
-15.220629692077637,
3.3697333335876465,
-11.532791137695312,
53.09370803833008,
-4.034588813... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.5416970252990723,
-0.17626400291919708,
-0.0008350000134669244,
-0.9212300181388855,
-0.16699500381946564,
0.04433000087738037,
-2.093369960784912,
0.03529899939894676,
-0.059470001608133316,
0.2508000135421753,
1.917145013809204,
0.10193300247192383,
1.9646580219268799,
1.55441498756408... | [
-154377.109375
] | [
-42.1095085144043,
35.16388702392578,
6.45524787902832,
6.383727550506592,
7.810410499572754,
-13.978303909301758,
-76.49237060546875,
-1.0757911205291748,
34.37587356567383,
34.245941162109375,
-56.982154846191406,
-14.408833503723145,
-78.12220001220703,
-56.67840576171875,
-47.1898689... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.0008859999943524599,
1.168355941772461,
-0.043845999985933304,
-1.1056530475616455,
0.30664798617362976,
0.007919000461697578,
1.1018760204315186,
0.33468499779701233,
0.018821999430656433,
-0.2544650137424469,
2.1926839351654053,
-0.09194400161504745,
-2.122558116912842,
0.4610329866409... | [
-154390.234375
] | [
-4.087575912475586,
-19.08814811706543,
8.414824485778809,
38.218666076660156,
-60.49311447143555,
-0.08660999685525894,
-34.21345520019531,
44.158016204833984,
-2.9932007789611816,
23.790706634521484,
25.123777389526367,
3.6011557579040527,
-28.059518814086914,
13.4771146774292,
-6.7312... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-1.2113369703292847,
0.10402200371026993,
-0.04399099946022034,
-0.20062099397182465,
1.1163439750671387,
0.02686999924480915,
0.7321770191192627,
-0.7987070083618164,
-0.05508999899029732,
-2.355017900466919,
0.23165200650691986,
0.03319999948143959,
-0.22195899486541748,
2.15932488441467... | [
-154403.8125
] | [
34.95072555541992,
79.83898162841797,
24.493467330932617,
-14.156943321228027,
-60.323020935058594,
-15.134079933166504,
-8.323333740234375,
-7.797296047210693,
38.438682556152344,
52.854740142822266,
-6.144848823547363,
-6.181521415710449,
1.336371660232544,
21.93087387084961,
-4.465573... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.5058680176734924,
-0.1464270055294037,
0.018830999732017517,
-0.9635239839553833,
-0.03734700009226799,
0.010053000412881374,
-2.1754910945892334,
0.046411000192165375,
-0.0080960001796484,
0.5729470252990723,
1.9259860515594482,
0.2753559947013855,
2.1374471187591553,
1.0860949754714966... | [
-154399.5
] | [
-9.440881729125977,
-10.635248184204102,
-7.944607257843018,
-39.203739166259766,
3.3566408157348633,
2.0587704181671143,
39.0180549621582,
1.6792649030685425,
0.8205170035362244,
32.65036392211914,
-50.241058349609375,
-22.344257354736328,
-13.670984268188477,
-2.4225375652313232,
-1.36... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
0.796737015247345,
1.3102699518203735,
0.05022300034761429,
0.5201669931411743,
-0.2258719950914383,
-0.20691099762916565,
-0.9244160056114197,
-0.30320000648498535,
-0.20962099730968475,
1.1834830045700073,
1.49235200881958,
1.064950942993164,
1.2858059406280518,
1.6883080005645752,
-0.... | [
-154392.015625
] | [
-71.29993438720703,
-6.285843849182129,
8.934232711791992,
13.357830047607422,
4.548074245452881,
74.7275161743164,
-116.05204010009766,
13.520074844360352,
18.90393829345703,
6.021297931671143,
-4.203305244445801,
-16.937593460083008,
56.10465621948242,
22.528213500976562,
-36.520503997... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.3332360088825226,
1.0394200086593628,
-0.003994000144302845,
1.052286982536316,
0.5696520209312439,
-0.011257999576628208,
-1.1433240175247192,
0.11686799675226212,
-0.032690998166799545,
-0.7525290250778198,
2.145164966583252,
0.2670220136642456,
1.9007179737091064,
1.167626976966858,
... | [
-154363.40625
] | [
82.12915802001953,
269.7119445800781,
31.4357852935791,
-87.2125473022461,
-39.08267593383789,
0.5970016121864319,
-133.22129821777344,
-210.716064453125,
-8.854008674621582,
36.28337860107422,
-58.30290985107422,
-30.83930015563965,
28.93794822692871,
5.144200801849365,
3.42595314979553... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
1.1576449871063232,
-0.15109999477863312,
-0.0925389975309372,
0.42660099267959595,
0.9365100264549255,
0.023384999483823776,
-0.8594570159912109,
-0.6150109767913818,
-0.021466000005602837,
2.3184421062469482,
-0.08177100121974945,
0.11506199836730957,
0.6804699897766113,
1.85702705383300... | [
-154393.609375
] | [
80.6629638671875,
41.35205078125,
47.59569549560547,
-16.059497833251953,
-2.9081039428710938,
-28.484167098999023,
-138.86569213867188,
10.505818367004395,
13.814919471740723,
-61.82826232910156,
-22.66437530517578,
-18.391048431396484,
42.00070571899414,
132.3135528564453,
9.8691606521... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.257025957107544,
0.22569799423217773,
-0.0695440024137497,
-0.06939700245857239,
0.9460809826850891,
0.07622499763965607,
-1.249343991279602,
0.0543689988553524,
-0.08301600068807602,
1.8773939609527588,
1.172508955001831,
-0.270363986492157,
-0.0901150032877922,
1.6664379835128784,
0.... | [
-154399.265625
] | [
61.8825569152832,
7.061653137207031,
10.063286781311035,
-37.964359283447266,
-49.61632537841797,
1.880898356437683,
-6.409967422485352,
5.102151393890381,
35.50004959106445,
18.074867248535156,
-35.71527099609375,
0.40699276328086853,
0.1425095945596695,
-25.902202606201172,
14.05221557... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.023341000080108643,
0.4600540101528168,
0.023798000067472458,
1.360908031463623,
0.10813800245523453,
0.016390999779105186,
2.5281341075897217,
-0.1772339940071106,
-0.0238489992916584,
-2.7568531036376953,
-0.7134100198745728,
0.06064099818468094,
-0.31088000535964966,
1.52614200115203... | [
-154352.4375
] | [
-10.3236083984375,
3.387582302093506,
-4.926102161407471,
8.00224781036377,
-4.821515083312988,
-1.295777440071106,
-0.31806448101997375,
2.9843404293060303,
3.858146905899048,
11.667655944824219,
12.922019004821777,
-2.806175470352173,
2.5740559101104736,
-12.625382423400879,
1.61362850... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.02157999947667122,
0.3466219902038574,
-0.061197999864816666,
-1.4112459421157837,
0.05686900019645691,
-0.09171800315380096,
-2.5783700942993164,
-0.11006700247526169,
0.08392199873924255,
2.8288519382476807,
-0.6285510063171387,
0.08497299998998642,
0.2965950071811676,
1.38555395603179... | [
-154348.65625
] | [
-15.839668273925781,
1.9962586164474487,
-9.32922077178955,
48.36387634277344,
-4.546715259552002,
5.716085433959961,
-44.292964935302734,
-1.5882543325424194,
0.062339797616004944,
-23.371944427490234,
34.861412048339844,
-0.180860236287117,
-0.48843255639076233,
12.755826950073242,
4.7... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.4913789927959442,
0.14147800207138062,
-0.04719199985265732,
-0.9743989706039429,
-0.1351819932460785,
-0.028046999126672745,
-2.1757020950317383,
-0.0842989981174469,
-0.007468999829143286,
0.8916910290718079,
-1.9103020429611206,
0.1056089997291565,
2.239694118499756,
-0.79858100414276... | [
-154400.015625
] | [
-21.64813995361328,
-3.2136592864990234,
23.865842819213867,
3.1510536670684814,
18.202123641967773,
-7.197479724884033,
-4.928131103515625,
-8.702280044555664,
9.111088752746582,
-10.00189208984375,
-14.176497459411621,
-1.1561553478240967,
-7.3245768547058105,
-11.605757713317871,
3.34... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.037755001336336136,
0.44296398758888245,
-0.016804000362753868,
-1.3673670291900635,
0.03856600075960159,
0.003913000226020813,
-2.5584828853607178,
-0.1262959986925125,
0.025226999074220657,
2.784574031829834,
-0.684211015701294,
0.1446080058813095,
0.250777006149292,
1.5047800540924072... | [
-154351.21875
] | [
-30.01946449279785,
-21.701786041259766,
3.725738286972046,
11.857321739196777,
12.837278366088867,
-2.0784242153167725,
9.581275939941406,
-4.351677417755127,
-5.040423393249512,
-20.52547264099121,
24.411773681640625,
-7.016486644744873,
5.757571220397949,
0.36837056279182434,
-0.92817... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.2753859758377075,
0.1441890001296997,
-0.0775429978966713,
0.05653100088238716,
1.045143961906433,
0.08157200366258621,
-1.1365419626235962,
0.19657999277114868,
0.04965300112962723,
2.199052095413208,
0.8246470093727112,
-0.49268901348114014,
0.010116999968886375,
1.6678099632263184,
... | [
-154409.53125
] | [
36.84619903564453,
39.20302963256836,
-13.200854301452637,
-11.030590057373047,
5.200154781341553,
-30.090368270874023,
-22.615070343017578,
-24.518077850341797,
-16.136520385742188,
-32.693603515625,
-41.176300048828125,
22.354787826538086,
12.484127044677734,
2.340402841567993,
6.72915... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.2927649915218353,
1.1538970470428467,
0.027062000706791878,
-1.094154953956604,
0.5218290090560913,
-0.010033000260591507,
1.0722700357437134,
0.05903099849820137,
-0.10755199939012527,
0.8410429954528809,
2.027095079421997,
-0.007158999796956778,
-2.0675270557403564,
1.128121018409729,
... | [
-154364.09375
] | [
-58.648929595947266,
-71.4295883178711,
-30.817310333251953,
63.9422492980957,
36.5595703125,
15.721821784973145,
79.1480484008789,
84.21241760253906,
61.55902862548828,
-3.9985837936401367,
55.43162155151367,
1.6244609355926514,
38.281761169433594,
-46.693084716796875,
-20.5653457641601... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.3321540355682373,
0.16566500067710876,
-0.05083300173282623,
0.08388800173997879,
1.0008219480514526,
0.04693499952554703,
-1.101356029510498,
0.19682200253009796,
-0.02396100014448166,
2.3520569801330566,
0.7234010100364685,
-0.22707499563694,
0.19856500625610352,
1.6401170492172241,
... | [
-154409.03125
] | [
3.9147651195526123,
-85.3678970336914,
1.6286065578460693,
32.76023483276367,
34.525794982910156,
-5.014148235321045,
-63.604244232177734,
-46.36566162109375,
9.997834205627441,
-37.82978820800781,
-25.14739418029785,
8.896531105041504,
-10.750188827514648,
-9.709615707397461,
5.65916490... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
-1.549983024597168,
-0.7434210181236267,
-0.05493500083684921,
-0.350818008184433,
0.16185800731182098,
-0.022290000692009926,
0.9146329760551453,
-0.17333799600601196,
0.155131995677948,
-2.2253079414367676,
-1.001803994178772,
0.9506530165672302,
-2.385801076889038,
-0.23061500489711761,... | [
-154370.375
] | [
-86.95655822753906,
11.980966567993164,
30.508302688598633,
-116.44963836669922,
17.548145294189453,
35.7896842956543,
318.9081726074219,
-135.84567260742188,
-43.506927490234375,
51.36109161376953,
39.58176040649414,
-39.967079162597656,
42.86951446533203,
-32.412166595458984,
18.708364... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.0064680576324463,
0.2384510040283203,
-0.1298840045928955,
0.16795800626277924,
-0.0816819965839386,
0.4900279939174652,
1.5216799974441528,
0.5033619999885559,
-0.02625799924135208,
0.08747100085020065,
-0.6732339859008789,
1.3677949905395508,
2.4914450645446777,
0.592851996421814,
0... | [
-154341.4375
] | [
-352.5775146484375,
-27.269634246826172,
14.631803512573242,
76.82565307617188,
20.802513122558594,
40.63376235961914,
6.051389217376709,
35.381229400634766,
65.88116455078125,
-5.525304794311523,
7.932226181030273,
29.522228240966797,
-44.172115325927734,
-13.681573867797852,
-18.067394... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.6993100047111511,
0.9135890007019043,
-0.06033400073647499,
-1.0284769535064697,
-0.43143200874328613,
0.015835000202059746,
0.5908529758453369,
0.9040409922599792,
0.032749999314546585,
-1.504868984222412,
1.6304949522018433,
-0.04628099873661995,
-2.010788917541504,
-0.806468009948730... | [
-154388.34375
] | [
-90.00897979736328,
10.93735122680664,
15.212328910827637,
6.916216850280762,
-37.829063415527344,
-3.9494552612304688,
43.617698669433594,
6.846657752990723,
-10.307352066040039,
15.674530982971191,
13.828760147094727,
0.16997084021568298,
3.4481067657470703,
-11.493408203125,
-15.95093... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1307920217514038,
-0.07179299741983414,
0.12775200605392456,
0.2699599862098694,
-0.23638099431991577,
0.5147889852523804,
1.2804980278015137,
0.6952999830245972,
0.015029000118374825,
0.41944101452827454,
-0.7566090226173401,
1.4487429857254028,
2.177079916000366,
0.8593270182609558,
... | [
-154394.390625
] | [
-32.98543167114258,
14.42340087890625,
-16.654903411865234,
-6.378131866455078,
-9.403327941894531,
4.578590393066406,
12.702502250671387,
-6.4775071144104,
11.939475059509277,
-1.626004934310913,
2.398098945617676,
5.457248210906982,
-6.122894287109375,
3.199402093887329,
-1.19587087631... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1429760456085205,
-0.08959999680519104,
0.1153390035033226,
0.2662320137023926,
-0.25769299268722534,
0.47850900888442993,
1.2838820219039917,
0.6914820075035095,
0.041179999709129333,
0.40505701303482056,
-0.8293060064315796,
1.426874041557312,
2.1781740188598633,
1.0260440111160278,
... | [
-154390.15625
] | [
-61.95061492919922,
24.532814025878906,
-30.84421730041504,
1.2100058794021606,
-27.891258239746094,
50.77338790893555,
-6.261686325073242,
28.696870803833008,
-11.356372833251953,
-5.954807758331299,
16.202503204345703,
-15.533049583435059,
-2.2850630283355713,
-13.364107131958008,
12.5... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.5127080082893372,
-0.17458200454711914,
0.04131599888205528,
-0.9785040020942688,
-0.14846399426460266,
0.10022299736738205,
-2.1848909854888916,
0.018908999860286713,
-0.04966200143098831,
0.4252919852733612,
1.9459669589996338,
0.16414399445056915,
1.987637996673584,
1.2641279697418213... | [
-154397.21875
] | [
-2.168903350830078,
19.44306755065918,
-13.528337478637695,
-45.8276481628418,
4.554483890533447,
-15.065337181091309,
71.54045104980469,
-16.734155654907227,
16.416887283325195,
5.253913879394531,
-28.796979904174805,
-7.091367721557617,
-30.015785217285156,
-11.463679313659668,
-17.905... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.058364998549222946,
0.4543130099773407,
-0.13027800619602203,
1.347033977508545,
0.2585279941558838,
-0.03957299888134003,
2.5353000164031982,
-0.2244579941034317,
0.05713599920272827,
-2.9681859016418457,
-0.6709349751472473,
0.4310300052165985,
-0.5373619794845581,
1.5228049755096436,... | [
-154311.265625
] | [
-8.984621047973633,
75.9900894165039,
49.38236999511719,
155.11428833007812,
-73.33934783935547,
-1.0205401182174683,
-112.50848388671875,
60.09930419921875,
7.732497215270996,
99.08211517333984,
59.162906646728516,
-40.311641693115234,
30.910249710083008,
-59.146244049072266,
-31.217912... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.05390600115060806,
0.8878200054168701,
-0.19951200485229492,
1.0058269500732422,
0.13079600036144257,
-0.05282900109887123,
2.0872719287872314,
-0.33351001143455505,
0.06291700154542923,
-2.218748092651367,
-1.1597529649734497,
0.2779630124568939,
-0.12144999951124191,
1.910300016403198... | [
-154310.546875
] | [
-185.64353942871094,
93.78010559082031,
89.78337097167969,
67.09761047363281,
-27.335500717163086,
-24.978713989257812,
48.639930725097656,
-55.183475494384766,
12.757620811462402,
94.14869689941406,
10.815107345581055,
-40.63070297241211,
28.454378128051758,
10.477653503417969,
-21.3838... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.04184800013899803,
0.48965299129486084,
-0.011469000019133091,
1.3388890027999878,
0.10777699947357178,
-0.04310600087046623,
2.502861976623535,
-0.20293200016021729,
0.040049001574516296,
-2.660304069519043,
-0.7742019891738892,
0.02728099934756756,
-0.28470098972320557,
1.517573952674... | [
-154349.6875
] | [
38.5237922668457,
-1.6391994953155518,
9.389765739440918,
20.447860717773438,
-4.7741379737854,
10.499248504638672,
-18.65933609008789,
11.390009880065918,
-12.785054206848145,
-7.428152561187744,
1.1680277585983276,
0.0684562623500824,
-8.627449989318848,
20.179595947265625,
-6.13661813... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.4962489902973175,
0.0965849980711937,
-0.027713999152183533,
-0.9558060169219971,
-0.14034399390220642,
0.058341000229120255,
-2.1408920288085938,
-0.019961999729275703,
-0.04644099995493889,
0.7457069754600525,
-1.5830849409103394,
0.5021740198135376,
2.2041759490966797,
-0.805603981018... | [
-154388.390625
] | [
-27.720436096191406,
102.8493881225586,
9.546259880065918,
21.120710372924805,
17.758907318115234,
-11.037066459655762,
-22.479143142700195,
-27.09770965576172,
10.599516868591309,
-8.005531311035156,
-68.886962890625,
33.92832946777344,
5.969692230224609,
-9.443962097167969,
6.617482662... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
0.056154001504182816,
0.8558369874954224,
0.0019910000264644623,
-1.212838053703308,
0.2854590117931366,
0.20106999576091766,
-2.09824800491333,
-0.544579029083252,
-0.13276399672031403,
2.385646104812622,
-0.801626980304718,
0.513493001461029,
-0.038242001086473465,
1.979341983795166,
-... | [
-154309.140625
] | [
-133.03158569335938,
135.82504272460938,
-16.830150604248047,
-68.01216888427734,
-111.78327178955078,
-55.092254638671875,
133.00364685058594,
129.38978576660156,
36.04311752319336,
-77.0771255493164,
-22.60457420349121,
-58.637474060058594,
7.67169189453125,
-38.27693557739258,
26.9155... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1902910470962524,
-0.0785830020904541,
0.034255001693964005,
0.22857199609279633,
-0.1873999983072281,
0.35909199714660645,
1.2730900049209595,
0.7436090111732483,
-0.03552300110459328,
0.24165399372577667,
-0.4388520121574402,
1.376220941543579,
1.8789680004119873,
1.1106539964675903,
... | [
-154382.703125
] | [
13.361227989196777,
-6.027448654174805,
-33.60691833496094,
-3.2197601795196533,
4.274126052856445,
17.793161392211914,
0.22371700406074524,
-5.467374801635742,
-3.521829128265381,
4.841634750366211,
-10.018462181091309,
35.323123931884766,
-7.648787498474121,
-0.2266886681318283,
-35.02... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.0019630000460892916,
0.362186998128891,
0.05660400167107582,
-1.3457189798355103,
-0.031099999323487282,
-0.022499000653624535,
-2.579737901687622,
-0.05322499945759773,
0.019361000508069992,
2.7818679809570312,
-0.5739139914512634,
0.15953899919986725,
0.16846400499343872,
1.4081130027... | [
-154347.140625
] | [
40.430213928222656,
-37.5708122253418,
-19.542098999023438,
-93.8846435546875,
-0.997748613357544,
13.369759559631348,
87.59529113769531,
-8.117500305175781,
-10.003026962280273,
1.7925783395767212,
9.197060585021973,
-5.318401336669922,
10.347734451293945,
21.200950622558594,
4.89625978... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.35550200939178467,
1.0846660137176514,
0.04029899835586548,
-1.2191649675369263,
0.022698000073432922,
-0.08360400050878525,
0.9495009779930115,
0.6064559817314148,
-0.08680099993944168,
-0.7240030169487,
2.0216920375823975,
0.09535399824380875,
-2.3043999671936035,
-0.3965040147304535,... | [
-154355.421875
] | [
31.80661964416504,
9.086718559265137,
-32.127803802490234,
36.92311096191406,
-127.19737243652344,
56.38349151611328,
53.2022819519043,
70.42462158203125,
65.70718383789062,
-8.335138320922852,
74.17591857910156,
2.376404285430908,
49.13289260864258,
45.02261734008789,
-12.45917415618896... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.4861319959163666,
-0.1524440050125122,
0.03518899902701378,
-0.8961049914360046,
-0.044690001755952835,
0.07824499905109406,
-2.1153600215911865,
0.011634999886155128,
-0.07206299901008606,
0.4000779986381531,
1.8845959901809692,
0.6011520028114319,
2.0503039360046387,
1.38373601436615,
... | [
-154327.90625
] | [
50.6319580078125,
-60.96331024169922,
-7.647897243499756,
-139.73440551757812,
-13.058357238769531,
-13.798818588256836,
90.00985717773438,
-3.945045232772827,
26.512760162353516,
35.56626510620117,
-70.97173309326172,
-88.58072662353516,
-76.35133361816406,
-49.21469497680664,
-82.05391... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.1254339963197708,
0.9494370222091675,
0.06675700098276138,
1.0015599727630615,
0.13867400586605072,
-0.028831999748945236,
1.9804400205612183,
-0.4635320007801056,
-0.018605999648571014,
-2.043036937713623,
-1.2402199506759644,
0.339013010263443,
0.4123159945011139,
1.919998049736023,
... | [
-154320.890625
] | [
79.6517105102539,
27.884159088134766,
-32.947940826416016,
-88.88483428955078,
26.475507736206055,
11.436573028564453,
214.03759765625,
-78.92324829101562,
19.431777954101562,
8.555892944335938,
17.389144897460938,
-10.947954177856445,
-59.25905990600586,
11.205830574035645,
10.733876228... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-0.5485649704933167,
0.978173017501831,
-0.15877799689769745,
-1.1790679693222046,
-0.1947219967842102,
0.00037399999564513564,
0.9703750014305115,
-0.4254069924354553,
-0.032503001391887665,
-0.7596240043640137,
2.088361978530884,
0.41516000032424927,
-2.0665109157562256,
-0.6921309828758... | [
-154377.421875
] | [
24.54859733581543,
135.3542938232422,
115.28157043457031,
85.8451919555664,
11.377923965454102,
-11.890933990478516,
52.9272575378418,
74.4911117553711,
22.497709274291992,
-12.744510650634766,
-71.89720153808594,
-62.93765640258789,
-48.29412078857422,
-8.03878402709961,
0.7730485796928... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1489980220794678,
-0.016905000433325768,
0.0886240005493164,
0.2665260136127472,
-0.1878730058670044,
0.5064250230789185,
1.3255319595336914,
0.6866239905357361,
-0.0228240005671978,
0.3444969952106476,
-0.6112859845161438,
1.5190540552139282,
2.1952478885650635,
0.8961780071258545,
0... | [
-154394.203125
] | [
-11.455100059509277,
2.5123860836029053,
-7.138725757598877,
-17.312288284301758,
1.002951979637146,
10.85677719116211,
7.2958269119262695,
-19.730634689331055,
12.820181846618652,
0.7000885605812073,
6.653710842132568,
-10.41213607788086,
-3.8411495685577393,
-1.7912940979003906,
0.2705... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.0162189994007349,
0.3850809931755066,
0.003154000034555793,
-1.3785459995269775,
0.07983899861574173,
0.04619000107049942,
-2.5594820976257324,
-0.10934299975633621,
-0.03441900014877319,
2.759773015975952,
-0.67118901014328,
-0.05393499881029129,
0.31428399682044983,
1.450063943862915,
... | [
-154351.25
] | [
16.291139602661133,
10.6931734085083,
5.6379313468933105,
5.618885040283203,
-4.696976661682129,
-8.016382217407227,
-12.576303482055664,
-9.45872688293457,
5.471860885620117,
-5.125879764556885,
23.571664810180664,
1.3442515134811401,
-5.120034694671631,
-11.818705558776855,
-0.76836818... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
-1.2763320207595825,
-1.0360020399093628,
-0.022213000804185867,
-0.4186739921569824,
0.20212699472904205,
0.01834000088274479,
1.0364400148391724,
-0.029016999527812004,
0.02632099948823452,
-1.7773230075836182,
-1.1460570096969604,
0.9994829893112183,
-2.065093994140625,
-0.8933439850807... | [
-154417.25
] | [
-11.120257377624512,
-5.569896221160889,
26.205726623535156,
-17.177642822265625,
19.087024688720703,
-5.881283283233643,
19.670183181762695,
-0.5937263369560242,
0.2535463273525238,
12.73763656616211,
5.015137195587158,
-30.763870239257812,
12.061924934387207,
-6.16796875,
10.9643707275... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1503180265426636,
-0.027383999899029732,
0.08639899641275406,
0.24417899549007416,
-0.11857599765062332,
0.5127469897270203,
1.31864595413208,
0.6630409955978394,
-0.06841699779033661,
0.3981809914112091,
-0.4383170008659363,
1.5104000568389893,
2.2449309825897217,
0.976580023765564,
... | [
-154392.703125
] | [
13.426796913146973,
5.4708967208862305,
0.6580619215965271,
4.2558274269104,
-13.909551620483398,
-1.4151220321655273,
27.932600021362305,
16.14771842956543,
1.2213221788406372,
-6.611746788024902,
-6.391206741333008,
21.732133865356445,
-29.0965576171875,
-10.870265007019043,
-8.0154657... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
-0.01596900075674057,
0.7845789790153503,
0.04357500001788139,
-1.2274730205535889,
0.22623300552368164,
0.22336499392986298,
-2.1920459270477295,
-0.4139299988746643,
-0.16046400368213654,
2.396672010421753,
-0.8958399891853333,
0.017162999138236046,
0.2114199995994568,
1.9216970205307007... | [
-154315.171875
] | [
178.0785675048828,
132.7786865234375,
-32.6641731262207,
-55.14548873901367,
-57.5068359375,
-29.15822982788086,
-36.37150955200195,
-49.84299850463867,
43.503692626953125,
91.18614196777344,
-14.123841285705566,
-3.4424266815185547,
-48.642574310302734,
-36.67283248901367,
14.1445245742... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-0.19086100161075592,
1.1308079957962036,
0.026141000911593437,
1.1139400005340576,
0.4930970072746277,
-0.0372529998421669,
-0.647229015827179,
-0.8815850019454956,
0.0004349999944679439,
-0.3827590048313141,
2.0430500507354736,
0.1132500022649765,
2.1022379398345947,
0.814864993095398,
... | [
-154391.390625
] | [
116.79814147949219,
-175.6322479248047,
-31.386201858520508,
-139.0631561279297,
-19.147855758666992,
17.503124237060547,
44.6059684753418,
-5.100974082946777,
1.623563289642334,
-27.768190383911133,
179.21812438964844,
11.38330364227295,
16.83409309387207,
3.1582813262939453,
-4.3614320... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1548479795455933,
-0.30941200256347656,
0.10087499767541885,
0.3361530005931854,
-0.34404900670051575,
0.5442360043525696,
1.2367689609527588,
0.6879299879074097,
0.12022600322961807,
0.3755649924278259,
-1.0601149797439575,
1.4753700494766235,
2.1238930225372314,
1.1332050561904907,
... | [
-154359.046875
] | [
-63.352046966552734,
112.87236022949219,
-14.965591430664062,
-62.32382583618164,
-77.99774169921875,
5.823738098144531,
-18.19855499267578,
109.92311096191406,
-12.633167266845703,
18.971864700317383,
34.57447814941406,
-46.75054168701172,
-39.33850860595703,
-41.328189849853516,
-42.65... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
1.275810956954956,
-1.0203659534454346,
0.005067999940365553,
0.41411998867988586,
0.20367899537086487,
-0.018742000684142113,
-1.049118995666504,
-0.015811000019311905,
-0.011874999850988388,
2.056112051010132,
-0.9440360069274902,
-0.801596999168396,
1.727632999420166,
-1.056393027305603... | [
-154416.8125
] | [
2.487668752670288,
-25.970354080200195,
-7.014504909515381,
7.829202175140381,
-16.41609001159668,
0.8383920788764954,
-44.924625396728516,
-3.185412883758545,
0.5298094153404236,
-14.342850685119629,
0.7921924591064453,
23.43162727355957,
-2.5173261165618896,
-2.1322686672210693,
-20.83... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.1396239995956421,
1.1782859563827515,
0.011018999852240086,
-1.0636359453201294,
0.42365598678588867,
-0.02171199955046177,
1.086097002029419,
0.2181279957294464,
-0.007286000065505505,
0.25988098978996277,
2.2545559406280518,
0.0149940000846982,
-2.0979979038238525,
0.7013049721717834,
... | [
-154399.75
] | [
-8.179006576538086,
6.064103603363037,
-6.402316570281982,
7.964709281921387,
-33.14820861816406,
12.375825881958008,
33.1885986328125,
4.559376239776611,
3.584333896636963,
0.5493742823600769,
-7.3492255210876465,
-0.39200398325920105,
-3.157438278198242,
8.075055122375488,
-3.707324743... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.3092609941959381,
1.101770043373108,
-0.020602000877261162,
-1.1349550485610962,
0.0015559999737888575,
0.025364000350236893,
0.911575973033905,
0.6058700084686279,
-0.004236999899148941,
-0.6432920098304749,
2.120074987411499,
0.021199999377131462,
-2.2277729511260986,
-0.1466580033302... | [
-154394.03125
] | [
-25.433629989624023,
61.41017532348633,
7.597595691680908,
-35.705116271972656,
-29.609394073486328,
-16.031137466430664,
29.71300506591797,
-8.67735481262207,
-0.4703156054019928,
6.535104751586914,
5.464670181274414,
-1.8736790418624878,
21.657503128051758,
9.434191703796387,
8.9082441... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
1.2309550046920776,
0.10287600010633469,
-0.1054299995303154,
-0.3087669909000397,
-0.07707999646663666,
0.39757201075553894,
-1.4376909732818604,
-0.5867769718170166,
-0.24118900299072266,
-0.02975500002503395,
-0.2937319874763489,
1.5568369626998901,
-2.128242015838623,
-1.13097596168518... | [
-154348.34375
] | [
79.14315032958984,
-48.442447662353516,
14.604249000549316,
139.57254028320312,
33.61284255981445,
60.800437927246094,
-69.36968994140625,
-39.27509689331055,
123.10897064208984,
-35.92336654663086,
22.674829483032227,
-59.501827239990234,
32.854488372802734,
37.48918914794922,
-71.89723... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
0.9346100091934204,
1.1736849546432495,
0.0009970000246539712,
0.4246790111064911,
-0.2280379980802536,
0.0948989987373352,
-1.0341049432754517,
-0.13766400516033173,
0.0167239997535944,
0.69303297996521,
1.6658040285110474,
0.9261170029640198,
1.9469109773635864,
0.9867140054702759,
-0.... | [
-154404.140625
] | [
6.196892261505127,
-13.518692016601562,
-5.4752726554870605,
58.231712341308594,
12.573899269104004,
-43.224952697753906,
30.304210662841797,
-51.403350830078125,
14.133131980895996,
14.864338874816895,
12.76347541809082,
11.455404281616211,
12.802897453308105,
19.190662384033203,
17.716... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.041165001690387726,
0.5512400269508362,
0.09426899999380112,
-1.3204100131988525,
0.18854300677776337,
-0.00813599955290556,
-2.485387086868286,
-0.2474830001592636,
-0.02460700087249279,
2.6967990398406982,
-0.7403460144996643,
0.29370999336242676,
0.6230490207672119,
1.5826669931411743... | [
-154335.25
] | [
66.5366439819336,
-3.6930391788482666,
-27.940196990966797,
-104.19149780273438,
-24.803298950195312,
8.53522777557373,
118.48456573486328,
50.80692672729492,
0.3075035512447357,
-34.20880889892578,
41.46337890625,
-29.28299331665039,
-48.19850540161133,
-42.18061828613281,
9.54786586761... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.3235050439834595,
0.2739740014076233,
-0.11825499683618546,
-0.035030998289585114,
0.9573739767074585,
0.08764900267124176,
-1.1407229900360107,
0.02968199923634529,
0.05574600026011467,
2.208221912384033,
0.879692018032074,
-0.5680050253868103,
-0.12846499681472778,
1.4258949756622314,
... | [
-154407.40625
] | [
44.692527770996094,
-77.67415618896484,
-3.5050320625305176,
12.537362098693848,
-19.765653610229492,
46.944007873535156,
-84.28335571289062,
-52.02482223510742,
-20.522441864013672,
-34.649391174316406,
-10.414555549621582,
18.683582305908203,
14.343145370483398,
-0.7407622337341309,
-3... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.028060000389814377,
1.173454999923706,
-0.07464700192213058,
-1.1429710388183594,
0.2751779854297638,
0.017260000109672546,
1.0388269424438477,
0.364529013633728,
0.03204499930143356,
0.03148600086569786,
2.206968069076538,
0.17279499769210815,
-2.2127530574798584,
0.562175989151001,
... | [
-154393.234375
] | [
-17.02431869506836,
-7.251353740692139,
35.47288131713867,
28.867481231689453,
-35.06442642211914,
-14.168274879455566,
21.855009078979492,
15.08194637298584,
-23.512083053588867,
-7.057238578796387,
14.672733306884766,
-10.512667655944824,
20.597835540771484,
-16.454166412353516,
-0.727... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.23054200410842896,
1.1920419931411743,
-0.05668099969625473,
-1.0488029718399048,
0.4131090044975281,
-0.016109999269247055,
1.1104379892349243,
0.15410399436950684,
0.015296000055968761,
0.2134999930858612,
2.2802670001983643,
0.09006699919700623,
-2.0673859119415283,
0.7833979725837708... | [
-154390.796875
] | [
-45.06454086303711,
-25.1303768157959,
18.7935848236084,
5.173802375793457,
121.8901138305664,
8.011826515197754,
22.36841583251953,
41.196651458740234,
-0.7482827305793762,
16.68463897705078,
-18.83493423461914,
-7.293740749359131,
11.504212379455566,
0.28691887855529785,
-10.5213642120... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.9600459933280945,
0.6036499738693237,
-0.023442000150680542,
0.851356029510498,
-0.7503430247306824,
-0.03508799895644188,
-1.0986909866333008,
0.17393000423908234,
0.02852500043809414,
1.9267489910125732,
1.1888400316238403,
-0.02787099964916706,
1.6060370206832886,
-1.5903780460357666,... | [
-154409.03125
] | [
48.53681564331055,
16.57929801940918,
1.796655297279358,
33.35637664794922,
-34.96726608276367,
31.942298889160156,
72.85602569580078,
19.74051856994629,
-10.846162796020508,
-32.45570373535156,
-19.14997673034668,
1.5364552736282349,
-41.835853576660156,
45.08496856689453,
-33.102539062... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.321023941040039,
0.24538299441337585,
-0.06038999930024147,
0.0005109999910928309,
0.9127870202064514,
0.05779999867081642,
1.1797000169754028,
0.0987199991941452,
-0.027187999337911606,
-2.1385650634765625,
0.9430339932441711,
-0.08435700088739395,
0.023926999419927597,
1.6444900035858... | [
-154413.6875
] | [
-1.297839641571045,
-76.54552459716797,
31.953962326049805,
5.08134651184082,
41.70206832885742,
-54.84457778930664,
32.633148193359375,
-33.04838562011719,
10.906434059143066,
-19.17964744567871,
10.105229377746582,
-7.357014179229736,
1.6054202318191528,
-18.40414810180664,
23.10532379... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.8040819764137268,
0.7819809913635254,
-0.011323999613523483,
1.0255579948425293,
-0.5176010131835938,
0.02157299965620041,
-1.0987980365753174,
-0.08449900150299072,
0.008469999767839909,
1.5349489450454712,
1.5448590517044067,
0.009453999809920788,
1.9058140516281128,
-1.169772982597351... | [
-154421.59375
] | [
4.037430286407471,
37.231971740722656,
7.0873308181762695,
-8.875102043151855,
-34.42155075073242,
-11.603775978088379,
1.7843108177185059,
12.645852088928223,
-5.343559741973877,
11.400918960571289,
15.225091934204102,
-1.4153592586517334,
-17.535600662231445,
9.46854019165039,
3.441742... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.03531400114297867,
0.46719199419021606,
-0.05342400074005127,
-1.3511450290679932,
0.1027889996767044,
-0.03259100019931793,
-2.5237410068511963,
-0.15283800661563873,
0.08200100064277649,
2.7014400959014893,
-0.7668280005455017,
0.22838599979877472,
0.34657999873161316,
1.52871799468994... | [
-154348.25
] | [
0.7282055616378784,
-4.305700778961182,
10.836770057678223,
-10.958841323852539,
4.1544599533081055,
2.6683855056762695,
-10.588682174682617,
-8.780217170715332,
-17.589630126953125,
-20.392871856689453,
48.65566635131836,
-12.74697494506836,
-5.870502948760986,
-19.76729393005371,
-5.87... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1296360492706299,
0.03548699989914894,
0.2510719895362854,
0.27753400802612305,
-0.17825500667095184,
0.5592949986457825,
1.3941049575805664,
0.6220430135726929,
-0.03303899988532066,
0.4332450032234192,
-0.690850019454956,
1.4577059745788574,
2.362370014190674,
0.9166859984397888,
0.... | [
-154382.328125
] | [
-127.15997314453125,
19.868328094482422,
-82.18992614746094,
0.7087545394897461,
19.29620361328125,
-9.575614929199219,
-15.993124008178711,
33.033302307128906,
-25.541091918945312,
5.697741985321045,
-10.294251441955566,
34.07233810424805,
-28.153392791748047,
-27.498085021972656,
-9.39... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-0.8447129726409912,
0.782863974571228,
-0.010823000222444534,
-0.9815899729728699,
-0.5569279789924622,
0.0006370000191964209,
1.0906840562820435,
-0.04071899875998497,
0.010835000313818455,
-1.6294629573822021,
1.5408940315246582,
0.031272001564502716,
-1.808877944946289,
-1.256885051727... | [
-154424.140625
] | [
-6.683701038360596,
9.24322509765625,
5.664414405822754,
-10.311604499816895,
-0.983524739742279,
-1.2913602590560913,
8.969578742980957,
-9.878479957580566,
-5.484097480773926,
10.81051254272461,
-7.632010459899902,
-2.7381982803344727,
4.079302787780762,
7.692055702209473,
-1.299704909... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.3177729845046997,
0.12185200303792953,
-0.11158499866724014,
0.15130199491977692,
1.021136999130249,
0.10675500333309174,
-1.08583402633667,
0.16940300166606903,
0.06771700084209442,
2.353221893310547,
0.5940889716148376,
-0.614251971244812,
0.20407399535179138,
1.6117969751358032,
0.9... | [
-154404.28125
] | [
39.53638458251953,
-28.958505630493164,
-11.465418815612793,
-21.510887145996094,
-14.595749855041504,
-66.0158462524414,
-23.9583797454834,
-2.508657693862915,
-14.789870262145996,
-54.94429016113281,
-25.343507766723633,
31.986419677734375,
5.169363975524902,
26.446834564208984,
49.270... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.