smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
0.03326699882745743,
0.5528579950332642,
-0.10955300182104111,
1.2903690338134766,
0.12581899762153625,
-0.0499969981610775,
2.4211010932922363,
-0.2557559907436371,
0.13250300288200378,
-2.518388032913208,
-0.860414981842041,
-0.21056799590587616,
-0.3806770145893097,
1.6792830228805542,
... | [
-154333.09375
] | [
-143.74868774414062,
72.90219116210938,
26.71198272705078,
120.32669067382812,
-20.262216567993164,
7.054051876068115,
17.85851287841797,
8.545280456542969,
-25.099224090576172,
-14.97553539276123,
17.589284896850586,
12.28188419342041,
31.59110450744629,
-60.08425521850586,
-13.29541683... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
-1.2339229583740234,
-1.052409052848816,
-0.00012399999832268804,
-0.41844499111175537,
0.20441299676895142,
0.006777000147849321,
1.0473599433898926,
0.040091000497341156,
-0.03878600150346756,
-1.7625579833984375,
-1.0991660356521606,
0.9752119779586792,
-1.939007043838501,
-0.9920399785... | [
-154417.53125
] | [
14.708154678344727,
-19.57903480529785,
18.6144962310791,
-7.757541656494141,
-2.7169318199157715,
-11.061450004577637,
52.65936279296875,
-13.900716781616211,
9.603171348571777,
4.335362911224365,
-2.2468509674072266,
-14.834867477416992,
-10.990887641906738,
2.5522818565368652,
-5.4178... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
1.4000409841537476,
-0.9600579738616943,
-0.0025279999244958162,
0.44185298681259155,
0.1924789994955063,
-0.038878001272678375,
-1.0064120292663574,
-0.19659100472927094,
-0.0945030003786087,
2.53125,
-0.6847370266914368,
-0.49226099252700806,
1.565595030784607,
-0.9623870253562927,
1.2... | [
-154388.921875
] | [
44.21523666381836,
-10.409285545349121,
35.38868713378906,
-2.3797292709350586,
31.911510467529297,
-16.894607543945312,
-107.04360961914062,
7.749611854553223,
24.488706588745117,
-81.16454315185547,
-20.761287689208984,
30.881633758544922,
-6.462014198303223,
-15.618285179138184,
-81.2... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-1.0371999740600586,
-0.487978994846344,
0.0020260000601410866,
-0.7511119842529297,
0.8176509737968445,
0.00648899981752038,
1.033884048461914,
-0.2767829895019531,
0.02480199933052063,
-1.961601972579956,
-0.995477020740509,
0.021640999242663383,
-1.3653550148010254,
1.7081509828567505,
... | [
-154422.046875
] | [
6.550111293792725,
-3.8156909942626953,
-1.9395537376403809,
-27.932994842529297,
22.86182403564453,
-3.113912582397461,
45.008567810058594,
-22.404712677001953,
-13.036565780639648,
-19.387771606445312,
-4.430708885192871,
-0.6148232817649841,
5.677109718322754,
-3.8032138347625732,
-1.... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.015691999346017838,
1.1898020505905151,
-0.011807999573647976,
1.0842479467391968,
0.2963410019874573,
0.00022699999681208283,
-1.0723659992218018,
0.33480000495910645,
-0.0006019999855197966,
0.015657000243663788,
2.2780330181121826,
0.04569900035858154,
2.1399030685424805,
0.575401008... | [
-154399.78125
] | [
-11.817720413208008,
2.6521787643432617,
5.834815979003906,
21.88811683654785,
12.777997970581055,
-1.9022917747497559,
-0.4357738196849823,
-6.682295799255371,
-0.39362260699272156,
-3.392652988433838,
-12.978557586669922,
-3.3933632373809814,
-8.974897384643555,
-6.147983074188232,
1.9... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1438629627227783,
-0.030087999999523163,
0.07534600049257278,
0.24954600632190704,
-0.2454719990491867,
0.48482900857925415,
1.3091470003128052,
0.6804879903793335,
0.036642998456954956,
0.3450939953327179,
-0.8220840096473694,
1.3932839632034302,
2.1852869987487793,
0.8118820190429688,... | [
-154393.15625
] | [
-8.14587116241455,
0.32364970445632935,
-5.534405708312988,
-3.096949577331543,
1.6282615661621094,
5.815012454986572,
-3.7434189319610596,
4.36522912979126,
6.350051403045654,
-1.8894611597061157,
6.260275363922119,
7.430059432983398,
11.438602447509766,
6.049123287200928,
18.1284866333... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
1.5522350072860718,
-0.8396419882774353,
0.03399299830198288,
0.4082059860229492,
0.2233709990978241,
-0.04427900165319443,
-0.9682360291481018,
-0.385904997587204,
-0.175913006067276,
2.105422019958496,
-1.1011290550231934,
-0.826973021030426,
2.1395039558410645,
-0.7072849869728088,
0.... | [
-154382.171875
] | [
-50.62737274169922,
-37.09621810913086,
31.01401138305664,
14.477099418640137,
93.7348861694336,
-11.143242835998535,
-164.38633728027344,
45.92215347290039,
57.06296157836914,
22.822416305541992,
26.775503158569336,
-29.327241897583008,
13.108222007751465,
11.950604438781738,
-0.6969105... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.4633429944515228,
1.0912929773330688,
-0.006756999995559454,
-0.9295240044593811,
0.6918479800224304,
-0.001964000053703785,
1.1073869466781616,
-0.10700500011444092,
-0.02449199929833412,
1.0145879983901978,
2.103976011276245,
0.18149299919605255,
-1.7894270420074463,
1.3409490585327148... | [
-154392.40625
] | [
13.797393798828125,
23.59463882446289,
15.71744441986084,
25.2844181060791,
-0.909065842628479,
-5.289330005645752,
21.86395263671875,
34.729530334472656,
4.199425220489502,
-35.618385314941406,
-47.91954803466797,
-18.140655517578125,
-0.06194610521197319,
-8.484036445617676,
8.56910705... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
1.0855929851531982,
0.04969700053334236,
-0.04606100171804428,
0.2604919970035553,
1.0398950576782227,
0.05803599953651428,
-0.7747750282287598,
-0.6990669965744019,
0.17577500641345978,
2.1515719890594482,
0.05483900010585785,
0.12010599672794342,
0.1739020049571991,
2.1818699836730957,
... | [
-154381.671875
] | [
147.32391357421875,
11.732773780822754,
24.016416549682617,
-18.28682518005371,
168.4488525390625,
-35.64126968383789,
-19.854642868041992,
-121.60845184326172,
-98.27145385742188,
4.116973876953125,
8.037300109863281,
-12.090496063232422,
25.804882049560547,
-45.8679084777832,
0.6926902... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.42991700768470764,
1.086379051208496,
-0.014166999608278275,
1.1802200078964233,
-0.10820800065994263,
-0.09681600332260132,
-0.8798360228538513,
0.7269619703292847,
0.11658299714326859,
0.7412809729576111,
2.122154951095581,
-0.026545999571681023,
2.1864709854125977,
-0.2816280126571655... | [
-154374.953125
] | [
-29.150737762451172,
39.01531219482422,
3.2769086360931396,
-86.70854187011719,
-16.547256469726562,
47.19750213623047,
60.7981071472168,
-79.48844146728516,
-52.48837661743164,
5.414896488189697,
-5.20247220993042,
0.017770713195204735,
35.980716705322266,
-5.294294834136963,
-3.0140511... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.031192999333143234,
0.7944830060005188,
0.07509700208902359,
-1.0138260126113892,
0.03311700001358986,
0.2882080078125,
-2.22385311126709,
-0.3230290114879608,
-0.2668460011482239,
2.43192195892334,
-0.9474859833717346,
-0.07265400141477585,
0.06621900200843811,
1.8482650518417358,
-0.... | [
-154287.4375
] | [
138.2057342529297,
129.49168395996094,
-35.43348693847656,
-274.2601013183594,
-105.90420532226562,
-98.82056427001953,
131.9903564453125,
16.86297607421875,
145.2998046875,
-90.46356964111328,
-6.786080360412598,
7.233008861541748,
-36.069114685058594,
5.243614196777344,
16.413656234741... |
[H+:4].[H:6][C:3]#[C:2]/[C:1](=[N:7]/[H:5])/[O-:8] | [
-0.46906599402427673,
-0.162991002202034,
0.09046100080013275,
0.9578369855880737,
-0.04509799927473068,
0.13968899846076965,
2.171459913253784,
0.05148699879646301,
-0.060173001140356064,
-0.5342289805412292,
1.9146599769592285,
0.7354869842529297,
-2.0718369483947754,
1.0623799562454224,... | [
-154353.890625
] | [
-37.98562240600586,
13.01030158996582,
-34.883453369140625,
101.49088287353516,
-2.072333812713623,
-10.184297561645508,
-32.21939468383789,
-16.39922523498535,
4.761881351470947,
-47.68947982788086,
-70.34838104248047,
-90.39340209960938,
7.438462257385254,
-9.991949081420898,
-9.479085... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.099181056022644,
-0.06769800186157227,
0.058090001344680786,
0.265421986579895,
-0.23696500062942505,
0.5195950269699097,
1.2394920587539673,
0.6966829895973206,
-0.013724000193178654,
0.3750300109386444,
-0.6123319864273071,
1.5095700025558472,
2.0982019901275635,
0.9312540292739868,
... | [
-154393.765625
] | [
9.480392456054688,
-4.350217819213867,
13.65558910369873,
-14.287373542785645,
6.074829578399658,
-9.056710243225098,
23.184200286865234,
5.5099968910217285,
22.134979248046875,
1.3344388008117676,
-10.03354263305664,
12.82429313659668,
-3.6777327060699463,
1.4308923482894897,
-4.3461918... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-1.0371999740600586,
-0.5127819776535034,
-0.0761450007557869,
-0.8361729979515076,
0.7585499882698059,
-0.03952699899673462,
1.116232991218567,
-0.2989580035209656,
0.03795799985527992,
-1.9748339653015137,
-1.2541630268096924,
0.32672300934791565,
-1.4933359622955322,
1.6860289573669434,... | [
-154375.234375
] | [
-66.07166290283203,
-124.40874481201172,
48.06223678588867,
0.06917842477560043,
150.80555725097656,
53.2772216796875,
-1.7528924942016602,
102.69386291503906,
1.2691154479980469,
59.532535552978516,
62.1277961730957,
-43.04570388793945,
45.954063415527344,
-64.12199401855469,
-59.751010... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
-1.1638849973678589,
1.0797020196914673,
-0.035009000450372696,
-0.45423799753189087,
-0.19698800146579742,
0.049796998500823975,
0.9925339818000793,
-0.015355999581515789,
0.15320900082588196,
-2.2270898818969727,
0.9359009861946106,
-0.6165260076522827,
-1.3605159521102905,
1.33662295341... | [
-154393.28125
] | [
-49.96682357788086,
63.49614715576172,
9.139555931091309,
-6.095473289489746,
-32.43929672241211,
-16.733184814453125,
185.5758056640625,
16.133068084716797,
-38.67599105834961,
63.2387809753418,
10.813858032226562,
37.7582893371582,
6.665773868560791,
-5.284855842590332,
-68.98846435546... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.29467499256134033,
1.1159820556640625,
0.013100000098347664,
-1.0104819536209106,
0.5566710233688354,
-0.07621899992227554,
1.1588250398635864,
0.07848300039768219,
-0.026907000690698624,
0.5146309733390808,
2.153635025024414,
0.19702300429344177,
-2.068718910217285,
0.9529560208320618,
... | [
-154392.40625
] | [
-5.00903844833374,
29.449668884277344,
-6.993409156799316,
-33.954010009765625,
-27.326658248901367,
41.1922492980957,
-16.355119705200195,
2.237427234649658,
9.756348609924316,
2.9188177585601807,
1.4509611129760742,
-10.420616149902344,
41.75969314575195,
-1.0874547958374023,
-10.75757... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
1.0794320106506348,
-0.11465899646282196,
-0.13371999561786652,
-0.29693201184272766,
-0.5650749802589417,
-0.37314000725746155,
-1.2979559898376465,
0.5580009818077087,
-0.31417301297187805,
-0.4369420111179352,
-1.4999910593032837,
-0.9649180173873901,
-2.261681079864502,
0.2484080046415... | [
-154377.375
] | [
93.07696533203125,
18.35501480102539,
17.829879760742188,
6.625296115875244,
18.70762825012207,
6.129861354827881,
14.302294731140137,
37.094356536865234,
-84.81813049316406,
-4.581202507019043,
17.941434860229492,
24.843158721923828,
11.0272216796875,
28.213459014892578,
-6.701184749603... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.0947099924087524,
-0.059783998876810074,
0.10552500188350677,
0.284637987613678,
-0.32019999623298645,
0.519137978553772,
1.2311880588531494,
0.6789199709892273,
0.09211400151252747,
0.3478119969367981,
-0.9365710020065308,
1.3815840482711792,
2.238919973373413,
0.8777660131454468,
0.... | [
-154391.4375
] | [
-8.25831413269043,
-1.5170766115188599,
3.342951536178589,
-32.56971740722656,
4.476568222045898,
-9.321577072143555,
64.7237319946289,
29.093795776367188,
8.793083190917969,
10.096744537353516,
-7.503491401672363,
15.623230934143066,
-36.3638801574707,
-7.851991176605225,
-4.04602146148... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.019656000658869743,
0.3652699887752533,
-0.028627000749111176,
-1.340777039527893,
0.05255899950861931,
-0.051284000277519226,
-2.542102098464966,
-0.08037199825048447,
0.0025859999004751444,
2.7916059494018555,
-0.5616139769554138,
0.0626169964671135,
0.37793201208114624,
1.433326959609... | [
-154348.71875
] | [
23.10150909423828,
50.46039581298828,
12.769686698913574,
-49.22105407714844,
-4.2635626792907715,
2.411498785018921,
20.364362716674805,
-8.5398530960083,
7.429880142211914,
4.256218910217285,
-10.492886543273926,
0.31811901926994324,
-18.75408363342285,
-24.11652183532715,
-10.23111343... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.021487999707460403,
0.4832899868488312,
0.022622000426054,
1.3637659549713135,
0.15401199460029602,
-0.03574699908494949,
2.5180530548095703,
-0.194255992770195,
0.004265000112354755,
-2.6939148902893066,
-0.7693449854850769,
0.09330800175666809,
-0.33663201332092285,
1.5134689807891846... | [
-154351.84375
] | [
-14.075464248657227,
-18.641437530517578,
-12.00809383392334,
19.978912353515625,
-11.83800983428955,
7.172597408294678,
-23.738710403442383,
8.047503471374512,
0.2812352478504181,
-0.7519848346710205,
10.462448120117188,
-2.515839099884033,
-2.0301244258880615,
7.547519683837891,
2.6835... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.06736499816179276,
1.1241339445114136,
-0.03207600116729736,
-1.0414420366287231,
0.3293269872665405,
0.00798999983817339,
0.6416919827461243,
-0.8465369939804077,
-0.007108000107109547,
0.1508910059928894,
2.1772620677948,
0.23625199496746063,
-2.1221630573272705,
0.5260779857635498,
... | [
-154407.703125
] | [
-0.14321279525756836,
34.69144821166992,
23.023950576782227,
-60.86405944824219,
157.85995483398438,
-6.712346076965332,
66.5504150390625,
-36.75294494628906,
10.785901069641113,
-5.05516242980957,
-5.715437889099121,
-16.875598907470703,
17.481182098388672,
5.8435187339782715,
1.2969537... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.03727100044488907,
1.1360679864883423,
-0.010350000113248825,
-1.0821210145950317,
0.3136970102787018,
0.004298999905586243,
0.6990180015563965,
-0.8071039915084839,
-0.005673999898135662,
0.005026000086218119,
2.175416946411133,
0.10305199772119522,
-2.0917599201202393,
0.44917899370193... | [
-154412.109375
] | [
-59.85585403442383,
-14.346997261047363,
4.346012592315674,
62.513954162597656,
51.6151008605957,
-5.686970233917236,
31.188785552978516,
-73.81778717041016,
15.735608100891113,
4.991038799285889,
29.720956802368164,
-3.138057231903076,
-47.97255325317383,
13.048410415649414,
-0.70265233... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.019891999661922455,
0.4191940128803253,
-0.005923000164330006,
-1.3659850358963013,
0.06706900149583817,
-0.03655799850821495,
-2.5601909160614014,
-0.14484800398349762,
0.031043000519275665,
2.756875991821289,
-0.6736940145492554,
0.058754999190568924,
0.3144960105419159,
1.480371952056... | [
-154352.078125
] | [
16.001178741455078,
-4.573370456695557,
-5.414889335632324,
-33.69506072998047,
-6.175888538360596,
7.597384452819824,
31.1256046295166,
9.183430671691895,
-6.079099655151367,
1.9723085165023804,
5.653538227081299,
-0.8885700702667236,
-5.282423496246338,
-9.439275741577148,
1.2903499603... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
1.3477569818496704,
-0.9975249767303467,
-0.017820000648498535,
0.42321598529815674,
0.2239370048046112,
0.04407000169157982,
-1.0149459838867188,
-0.13956700265407562,
0.04405299946665764,
2.084639072418213,
-0.7338420152664185,
-0.8019769787788391,
1.9920040369033813,
-1.1077909469604492... | [
-154414.359375
] | [
21.328432083129883,
20.09916877746582,
-1.9115209579467773,
3.995234966278076,
-18.633281707763672,
-3.255352735519409,
-86.427490234375,
6.838703632354736,
-4.202752590179443,
-11.138066291809082,
-11.951215744018555,
1.4266802072525024,
-10.297016143798828,
6.908724784851074,
2.8392243... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
1.1367239952087402,
0.43779700994491577,
-0.03885599970817566,
0.6720849871635437,
-0.86149001121521,
-0.033100999891757965,
-0.1130720004439354,
1.0911979675292969,
0.020959999412298203,
2.0918960571289062,
0.8986870050430298,
0.11051099747419357,
1.2316639423370361,
-1.7270779609680176,
... | [
-154392.671875
] | [
-73.64877319335938,
53.33185958862305,
12.497044563293457,
20.323575973510742,
-27.390256881713867,
15.27590560913086,
58.92865753173828,
-24.372169494628906,
-14.813864707946777,
4.794592380523682,
-4.38041353225708,
-6.096537113189697,
24.54559326171875,
-33.467437744140625,
-3.2838397... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
1.3008190393447876,
-1.024878978729248,
0.024790000170469284,
0.4511429965496063,
0.22452899813652039,
-0.027003999799489975,
-1.0054270029067993,
-0.11909099668264389,
-0.13396300375461578,
2.084847927093506,
-1.0074000358581543,
-0.7694879770278931,
1.8850749731063843,
-1.010002017021179... | [
-154413.46875
] | [
29.590665817260742,
29.30058479309082,
-16.283763885498047,
-10.547173500061035,
-5.957503318786621,
-9.982527732849121,
-94.7670669555664,
5.793054580688477,
28.28369140625,
-17.526029586791992,
1.4554957151412964,
6.907812118530273,
-1.5712093114852905,
-4.1963300704956055,
11.41966533... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
-0.15154500305652618,
1.0312130451202393,
0.05778999999165535,
0.9416009783744812,
0.11682300269603729,
0.20827800035476685,
2.1363909244537354,
-0.2716880142688751,
-0.1671150028705597,
-1.9765130281448364,
-1.3405040502548218,
0.3690600097179413,
-0.3877190053462982,
2.1531219482421875,
... | [
-154304.578125
] | [
-83.55538940429688,
-33.61541748046875,
-9.17273998260498,
173.81173706054688,
9.114333152770996,
-52.33375549316406,
-98.6836929321289,
-32.01185607910156,
81.86905670166016,
12.641183853149414,
26.17867660522461,
-21.094663619995117,
32.9305534362793,
-45.5732307434082,
-14.75792503356... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.44266700744628906,
1.111981987953186,
0.07559899985790253,
0.934116005897522,
0.6809669733047485,
-0.06537199765443802,
-1.1346720457077026,
-0.0663520023226738,
-0.01606700010597706,
-0.8233299851417542,
2.0888400077819824,
-0.09519899636507034,
1.8582439422607422,
1.1587059497833252,
... | [
-154391.5625
] | [
25.077709197998047,
-25.136669158935547,
-37.98077392578125,
-32.20718765258789,
-74.32642364501953,
41.086639404296875,
12.753785133361816,
24.197980880737305,
13.592241287231445,
-4.621081829071045,
12.432353019714355,
6.735111236572266,
25.462987899780273,
29.427156448364258,
-1.82930... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.25310200452804565,
1.1434179544448853,
-0.020778000354766846,
-1.1539939641952515,
0.08209899812936783,
0.030223999172449112,
1.0149480104446411,
0.48458701372146606,
-0.04687099903821945,
-0.31684499979019165,
2.244946002960205,
0.12896600365638733,
-2.213529109954834,
0.06618499755859... | [
-154386.765625
] | [
81.46826934814453,
44.571224212646484,
11.034385681152344,
1.7786225080490112,
34.0078010559082,
-17.428871154785156,
-38.09432601928711,
82.0174331665039,
19.814218521118164,
-9.706260681152344,
-28.197555541992188,
-10.57319164276123,
-12.76191520690918,
2.296098232269287,
5.1893949508... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.44784998893737793,
1.073773980140686,
-0.0187120009213686,
1.1261969804763794,
-0.13140399754047394,
0.031504999846220016,
-0.8218399882316589,
0.7239570021629333,
0.0009340000106021762,
0.7751709818840027,
2.1124560832977295,
-0.12334500253200531,
2.15263295173645,
-0.3163979947566986,
... | [
-154393.796875
] | [
12.64695930480957,
58.34302520751953,
-1.8602733612060547,
-16.818511962890625,
-23.39584732055664,
-12.56316089630127,
-31.615747451782227,
-44.59658432006836,
3.162144660949707,
3.5576553344726562,
-15.52304744720459,
8.600577354431152,
27.913171768188477,
-7.497170925140381,
-3.399946... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.5448009967803955,
-0.14166800677776337,
-0.03344599902629852,
-0.9156000018119812,
-0.2582640051841736,
-0.17133000493049622,
-2.1347670555114746,
0.004674000199884176,
0.055502999573946,
0.2798619866371155,
1.8977160453796387,
-0.09760499745607376,
1.8873560428619385,
1.3294379711151123... | [
-154389.015625
] | [
-32.266666412353516,
-9.76358413696289,
-10.715181350708008,
-135.2633514404297,
37.76470184326172,
30.20926856994629,
71.90322875976562,
-35.42722702026367,
-9.01701831817627,
-40.56234359741211,
40.782962799072266,
-4.390609264373779,
-26.108205795288086,
4.179961204528809,
-8.93281364... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
0.07130499929189682,
0.832086980342865,
0.10816100239753723,
1.1554019451141357,
0.053741998970508575,
0.27354198694229126,
2.3254590034484863,
-0.4691689908504486,
-0.19370199739933014,
-2.7484090328216553,
-0.8306429982185364,
0.23556800186634064,
0.3262160122394562,
1.885411024093628,
... | [
-154295.609375
] | [
-136.44964599609375,
27.982688903808594,
-45.82341384887695,
251.14678955078125,
-141.9752960205078,
-79.7252197265625,
-225.9457550048828,
102.46913146972656,
95.68990325927734,
91.90428161621094,
19.642223358154297,
-24.617237091064453,
-10.473466873168945,
-0.7251023054122925,
0.02003... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
0.1372070014476776,
1.095484972000122,
0.1151219978928566,
-1.1033920049667358,
0.37283799052238464,
0.22382700443267822,
-1.9980700016021729,
-0.5911679863929749,
-0.12872299551963806,
2.075870990753174,
-1.3656450510025024,
0.36628401279449463,
0.055270999670028687,
2.1885149478912354,
... | [
-154306.015625
] | [
31.070009231567383,
-35.457115173339844,
-67.01411437988281,
-149.62741088867188,
-168.2783203125,
-57.430503845214844,
178.8651580810547,
191.33404541015625,
71.48394775390625,
-11.797212600708008,
34.18674087524414,
-15.960525512695312,
14.730317115783691,
-43.95180892944336,
24.757328... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
1.254634976387024,
-0.02993899956345558,
-0.10190500319004059,
0.3946689963340759,
1.0602970123291016,
0.021316999569535255,
-0.8244760036468506,
-0.6929320096969604,
-0.07531099766492844,
2.255362033843994,
0.07240500301122665,
0.07032199949026108,
0.3397200107574463,
2.0912249088287354,
... | [
-154393.4375
] | [
-156.54385375976562,
39.70390319824219,
44.04033279418945,
-36.54373550415039,
-43.52152633666992,
-16.688167572021484,
-1.4026970863342285,
7.2591633796691895,
47.73952102661133,
57.0937614440918,
-12.08786678314209,
1.957349419593811,
23.10474967956543,
28.332176208496094,
-3.956988811... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.3009309768676758,
0.19356800615787506,
-0.10059499740600586,
-0.009531999938189983,
0.9757949709892273,
0.06075799837708473,
1.1563559770584106,
0.11045300215482712,
0.04960399866104126,
-2.1812970638275146,
0.8772720098495483,
-0.2841709852218628,
0.01743900030851364,
1.725921988487243... | [
-154415.921875
] | [
-14.10008430480957,
2.3374252319335938,
2.2164905071258545,
-19.374103546142578,
-0.843510091304779,
-22.891033172607422,
20.164094924926758,
-2.987271785736084,
-0.6208911538124084,
8.702593803405762,
-12.191288948059082,
0.07758352905511856,
5.683955669403076,
-8.423476219177246,
11.16... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.0701489448547363,
-0.21660299599170685,
0.10630500316619873,
0.342276006937027,
-0.4077180027961731,
0.48705801367759705,
1.2049050331115723,
0.7432979941368103,
0.1620360016822815,
0.5814070105552673,
-1.1079349517822266,
1.3515700101852417,
2.07792592048645,
0.7535470128059387,
0.72... | [
-154380.890625
] | [
-133.73294067382812,
72.45944213867188,
-6.143037796020508,
-39.71662902832031,
-10.537545204162598,
25.694074630737305,
-30.544445037841797,
-27.510631561279297,
-38.44437789916992,
-9.739703178405762,
22.735322952270508,
-26.987308502197266,
37.91938781738281,
10.671097755432129,
17.16... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.04509599879384041,
0.5277929902076721,
-0.04506700113415718,
-1.315896987915039,
0.1715649962425232,
-0.0020409999415278435,
-2.474026918411255,
-0.22806300222873688,
0.017828000709414482,
2.615199089050293,
-0.8409159779548645,
0.04607800021767616,
0.4757330119609833,
1.5688329935073853... | [
-154346.34375
] | [
14.365091323852539,
12.310259819030762,
-9.820905685424805,
-79.10794067382812,
-14.84567928314209,
-7.544772148132324,
46.08610153198242,
25.468172073364258,
10.05512809753418,
-2.818075180053711,
31.01661491394043,
1.9983633756637573,
-19.11498260498047,
-23.76944923400879,
7.455955505... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
-0.49855801463127136,
-0.18366199731826782,
-0.037817999720573425,
1.0084919929504395,
-0.07801800221204758,
-0.08698099851608276,
2.2082860469818115,
0.04001700133085251,
0.00875800009816885,
-0.5028070211410522,
1.9578759670257568,
0.3260200023651123,
-2.0758070945739746,
1.2409800291061... | [
-154391.609375
] | [
-6.979210376739502,
33.70731735229492,
11.182558059692383,
-2.845378875732422,
-5.754673480987549,
3.1614296436309814,
-22.24999237060547,
-8.443595886230469,
7.18400764465332,
-35.33478927612305,
-72.1836166381836,
-35.34078598022461,
12.745342254638672,
-22.51443862915039,
-4.522180557... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.3903839588165283,
0.25735101103782654,
0.08833999931812286,
0.06870999932289124,
0.9341999888420105,
-0.05998700112104416,
1.236968994140625,
0.10879600048065186,
-0.1171249970793724,
-2.1601240634918213,
1.0822110176086426,
0.39286500215530396,
0.022258000448346138,
1.7046140432357788,... | [
-154402.484375
] | [
22.765451431274414,
-62.325740814208984,
-12.988005638122559,
-45.0728759765625,
35.904701232910156,
-4.274275302886963,
76.16699981689453,
-84.32703399658203,
20.826213836669922,
18.010892868041992,
-37.72358703613281,
-12.341543197631836,
1.7910083532333374,
-27.860036849975586,
38.863... |
[H+:5].[H:4][C:1](=[C:2]([C:3]#[N:7])[O-:8])[H:6] | [
1.3755249977111816,
-0.9877750277519226,
-0.022245999425649643,
0.4604569971561432,
0.24832700192928314,
-0.0647749975323677,
-1.06426203250885,
-0.08248099684715271,
0.07954200357198715,
2.4984331130981445,
-0.7376899719238281,
-0.5184130072593689,
1.5136079788208008,
-1.49885094165802,
... | [
-154370.625
] | [
14.35061264038086,
-63.007232666015625,
1.096229910850525,
-33.56481170654297,
-74.91265869140625,
46.20698547363281,
24.44420623779297,
-1.8683297634124756,
-21.49504280090332,
-76.5641860961914,
-19.380048751831055,
35.89182662963867,
-12.5016508102417,
44.942386627197266,
-100.4962615... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
-1.241094946861267,
-1.0629990100860596,
-0.006175999995321035,
-0.42024001479148865,
0.2121579945087433,
-0.023088999092578888,
1.063202977180481,
0.06179000064730644,
-0.021623000502586365,
-1.5873609781265259,
-1.1978219747543335,
1.0704469680786133,
-2.163580894470215,
-1.0656850337982... | [
-154415.328125
] | [
-7.46295166015625,
-27.11637306213379,
10.759759902954102,
-24.45579719543457,
24.97801971435547,
-3.5329983234405518,
20.398784637451172,
-18.414241790771484,
2.476675033569336,
7.708468914031982,
3.946488380432129,
-29.587177276611328,
30.894420623779297,
9.855127334594727,
19.86657714... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.120959997177124,
-0.10574500262737274,
0.009353999979794025,
0.30075201392173767,
-0.1247439980506897,
0.47381100058555603,
1.3282949924468994,
0.6716579794883728,
-0.01547200046479702,
0.4158709943294525,
-0.5718470215797424,
1.3252530097961426,
2.20367693901062,
0.9418740272521973,
... | [
-154365.765625
] | [
-169.48822021484375,
64.18993377685547,
-3.237553596496582,
-97.79378509521484,
-5.806499481201172,
-52.114524841308594,
11.419149398803711,
81.31575775146484,
-84.26934051513672,
-1.9240515232086182,
-44.41847229003906,
127.80220794677734,
2.830739736557007,
2.873323917388916,
8.0205173... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.3234800100326538,
1.1518139839172363,
0.006442000158131123,
-1.1159679889678955,
0.0627250000834465,
-0.04388999938964844,
1.0204050540924072,
0.5949029922485352,
0.023778000846505165,
-0.6710389852523804,
2.306504011154175,
-0.15803299844264984,
-2.1597959995269775,
0.1433500051498413,... | [
-154369.203125
] | [
100.07689666748047,
91.9101333618164,
-22.75297737121582,
-38.54336929321289,
-74.58576202392578,
38.203338623046875,
-17.637771606445312,
-16.334131240844727,
1.1825766563415527,
26.413240432739258,
-76.16839599609375,
18.840282440185547,
-7.357349395751953,
-9.716719627380371,
-16.1486... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
-0.5126950144767761,
-0.1484760046005249,
0.1035500019788742,
0.9947590231895447,
-0.08138799667358398,
-0.0012039999710395932,
2.1682400703430176,
0.0655129998922348,
-0.039753999561071396,
-0.636991024017334,
1.9703619480133057,
0.12144099920988083,
-2.0717520713806152,
0.918676972389221... | [
-154391.0625
] | [
57.607032775878906,
10.773388862609863,
-62.80595397949219,
-65.08129119873047,
-1.930564045906067,
15.795406341552734,
93.23958587646484,
-6.500313758850098,
18.334138870239258,
-2.4341609477996826,
-15.959929466247559,
3.5048458576202393,
18.62655258178711,
26.532102584838867,
-15.6290... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.960794985294342,
-0.6473749876022339,
-0.01144300028681755,
0.8641459941864014,
0.6886529922485352,
-0.01722100004553795,
-1.0885250568389893,
-0.13071399927139282,
-0.01560600008815527,
1.8454229831695557,
-1.2488549947738647,
0.08034899830818176,
1.601762056350708,
1.4653170108795166,
... | [
-154423.328125
] | [
-8.988229751586914,
0.01905377209186554,
6.338597774505615,
27.36296272277832,
8.540007591247559,
6.004733085632324,
8.375336647033691,
13.270983695983887,
10.040973663330078,
-0.3949934244155884,
-3.6513659954071045,
-4.999996662139893,
1.737154245376587,
3.4968948364257812,
-0.64798361... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.05815599858760834,
1.1615920066833496,
-0.055980000644922256,
-1.1102570295333862,
0.2508290112018585,
0.007978999987244606,
1.0615500211715698,
0.37252798676490784,
0.01931699924170971,
-0.07612500339746475,
2.2661330699920654,
0.057590000331401825,
-2.1471970081329346,
0.5158950090408... | [
-154396.796875
] | [
39.43862533569336,
39.71495056152344,
22.949382781982422,
-10.005192756652832,
-2.6875696182250977,
-1.2584846019744873,
-19.052288055419922,
17.89876937866211,
-11.088417053222656,
-2.539140462875366,
-26.18799591064453,
-7.266188144683838,
-2.8724794387817383,
-7.8513922691345215,
-8.0... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.0772119760513306,
0.09932299703359604,
0.12660099565982819,
0.36827799677848816,
-0.283268004655838,
0.5488700270652771,
1.1685179471969604,
0.6991029977798462,
0.04667900130152702,
0.5836420059204102,
-0.8806139826774597,
1.4342679977416992,
2.1926629543304443,
0.9292280077934265,
0.... | [
-154372.8125
] | [
-6.945040702819824,
-59.06330108642578,
25.37187957763672,
-114.73159790039062,
-27.316112518310547,
31.658828735351562,
131.89279174804688,
56.2744140625,
-31.769084930419922,
-15.99426555633545,
10.263324737548828,
2.20493221282959,
-29.572893142700195,
1.6257168054580688,
-3.039109945... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1784050464630127,
-0.024427000433206558,
0.059064000844955444,
0.2797980010509491,
-0.47262099385261536,
-0.44979700446128845,
1.5190750360488892,
-0.3666450083255768,
0.4757489860057831,
0.23194199800491333,
-1.0668760538101196,
-1.3494670391082764,
2.412163019180298,
-0.74071800708770... | [
-154362.625
] | [
58.814842224121094,
-58.86404037475586,
-28.82578468322754,
-20.842683792114258,
91.57806396484375,
87.96294403076172,
-115.60523986816406,
94.25603485107422,
40.47350311279297,
8.778038024902344,
7.653775215148926,
-5.929056644439697,
52.55615234375,
-29.19977569580078,
-18.001962661743... |
[H+:4].[H:6][C-:3]=[C:2]=[C:1]([H:5])[N:7]=[O:8] | [
0.10343900322914124,
0.9652600288391113,
0.03194500133395195,
-1.0020689964294434,
0.02739899978041649,
-0.1671990007162094,
-2.1303040981292725,
-0.42499399185180664,
0.19301700592041016,
2.343722105026245,
-1.0305860042572021,
0.5209429860115051,
-0.2510850131511688,
2.0793468952178955,
... | [
-154289.671875
] | [
-23.812429428100586,
-15.457012176513672,
-35.955997467041016,
-94.88063049316406,
-6.519275188446045,
60.04029083251953,
3.5792300701141357,
20.77643394470215,
-92.2013168334961,
-110.50289916992188,
1.8741806745529175,
-73.53729248046875,
39.903507232666016,
-50.06812286376953,
9.81733... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-0.8682469725608826,
0.7377949953079224,
-0.0913819968700409,
-1.0517959594726562,
-0.5923449993133545,
0.06901399791240692,
1.1035209894180298,
-0.09805600345134735,
0.021164000034332275,
-1.4534720182418823,
1.6779160499572754,
0.22979700565338135,
-2.0851399898529053,
-1.120551943778991... | [
-154388
] | [
23.564353942871094,
77.51368713378906,
62.22307205200195,
2.1258058547973633,
20.589677810668945,
-31.551780700683594,
-0.8334496021270752,
149.78794860839844,
2.2800137996673584,
-1.573637843132019,
-50.119476318359375,
-28.914779663085938,
65.49990844726562,
2.6558609008789062,
-6.0306... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-0.9907540082931519,
-0.6398259997367859,
-0.08991999924182892,
-0.8563899993896484,
0.6829929947853088,
-0.05421900004148483,
1.082131028175354,
-0.19536800682544708,
0.1339160054922104,
-2.0805089473724365,
-1.075958013534546,
0.356689989566803,
-1.6814579963684082,
1.5197869539260864,
... | [
-154381.578125
] | [
-52.36118698120117,
-10.130135536193848,
51.96714401245117,
-46.29753112792969,
92.619384765625,
38.15095520019531,
61.32584762573242,
113.75486755371094,
-54.228023529052734,
83.66499328613281,
10.145711898803711,
-45.01156234741211,
59.76420974731445,
-54.6943359375,
-45.80653381347656... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-0.8225460052490234,
0.7865679860115051,
-0.009053999558091164,
-0.9861239790916443,
-0.5576559901237488,
-0.00020900000527035445,
1.0905189514160156,
-0.06461899727582932,
-0.01734199933707714,
-1.6018719673156738,
1.5136330127716064,
-0.0617620013654232,
-1.8613619804382324,
-1.167770028... | [
-154422.171875
] | [
-5.035913944244385,
-8.035826683044434,
2.3967208862304688,
-7.839095115661621,
34.85488510131836,
1.3955097198486328,
-14.281929969787598,
17.315095901489258,
10.225102424621582,
-2.0888023376464844,
10.049588203430176,
3.1770718097686768,
1.536125659942627,
-9.067215919494629,
-3.50009... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-0.6868339776992798,
0.8980110287666321,
-0.02604999952018261,
-1.0706700086593628,
-0.4061700105667114,
0.0012390000047162175,
1.0522459745407104,
-0.19666199386119843,
0.00025499999173916876,
-1.3142759799957275,
1.7559679746627808,
-0.023612000048160553,
-2.0512049198150635,
-0.90922397... | [
-154421.359375
] | [
-23.589704513549805,
-9.336334228515625,
9.291091918945312,
-7.957895755767822,
9.388228416442871,
2.2121670246124268,
35.304744720458984,
-38.07345962524414,
3.3039143085479736,
-7.852975368499756,
9.822030067443848,
0.4402087926864624,
28.22637367248535,
9.001111030578613,
-10.69614219... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.4425700008869171,
-0.12776899337768555,
-0.036531999707221985,
-0.9762200117111206,
-0.01822800002992153,
-0.11818499863147736,
-2.180479049682617,
0.09525799751281738,
0.026450999081134796,
0.8961619734764099,
2.0274860858917236,
0.3911939859390259,
2.2346351146698,
0.7623839974403381,
... | [
-154387.015625
] | [
48.65118408203125,
-24.017303466796875,
11.74582576751709,
-66.8128433227539,
20.92612075805664,
10.793959617614746,
41.526458740234375,
9.125097274780273,
-2.2834513187408447,
29.120067596435547,
-94.47708129882812,
-41.35649490356445,
-11.596461296081543,
8.415715217590332,
6.208353996... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.9848350286483765,
0.7043650150299072,
-0.08009199798107147,
0.940097987651825,
-0.6423580050468445,
0.09308300167322159,
-0.3611310124397278,
1.0114519596099854,
0.045938000082969666,
1.8297539949417114,
1.2972999811172485,
-0.1183449998497963,
1.7633060216903687,
-1.2568169832229614,
... | [
-154381.6875
] | [
-83.93232727050781,
16.88326644897461,
32.82194900512695,
-98.91230010986328,
-46.49956130981445,
-43.91130065917969,
-26.269119262695312,
41.533470153808594,
-19.844778060913086,
27.283418655395508,
30.530651092529297,
1.8842601776123047,
30.187740325927734,
-40.40354537963867,
3.769219... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.18500399589538574,
0.8775280117988586,
-0.02148599922657013,
-1.0383379459381104,
-0.005096000153571367,
0.2225479930639267,
-2.273355007171631,
-0.22807200253009796,
-0.14818300306797028,
2.275697946548462,
-1.3579260110855103,
0.2064169943332672,
0.18990899622440338,
2.0399129390716553... | [
-154295
] | [
-120.99429321289062,
89.40782165527344,
18.094392776489258,
-104.83600616455078,
38.24345016479492,
-88.84563446044922,
125.51608276367188,
-18.453622817993164,
79.41256713867188,
-102.11184692382812,
63.89801788330078,
-29.994361877441406,
-22.20110321044922,
-53.88359451293945,
15.5000... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.46417298913002014,
-0.10486800223588943,
-0.030602000653743744,
-1.0071309804916382,
-0.057677000761032104,
0.12254799902439117,
-2.1746139526367188,
0.06137499958276749,
-0.0811460018157959,
0.4692530035972595,
1.90864896774292,
0.504971981048584,
2.0399930477142334,
0.8588410019874573,... | [
-154346.28125
] | [
-7.25221586227417,
-130.02053833007812,
53.097896575927734,
51.98172378540039,
-9.767108917236328,
-12.490694046020508,
-131.55599975585938,
-62.44187927246094,
0.8915441036224365,
65.66387176513672,
-72.01493835449219,
-63.38920593261719,
-46.85706329345703,
32.44327926635742,
40.031864... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-0.5865259766578674,
1.0041910409927368,
0.05281199887394905,
-1.1016230583190918,
-0.2707360088825226,
-0.057075001299381256,
1.0484360456466675,
-0.3898249864578247,
-0.015062999911606312,
-0.9386420249938965,
2.003257989883423,
0.12815600633621216,
-2.143419027328491,
-0.691307008266449... | [
-154412.140625
] | [
41.598472595214844,
-23.11968994140625,
-31.672895431518555,
-63.59069061279297,
61.1779670715332,
34.52960968017578,
-27.065616607666016,
44.65604782104492,
9.313253402709961,
-21.016054153442383,
5.17666482925415,
-3.041276454925537,
36.47955322265625,
15.730463027954102,
-10.698535919... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1758780479431152,
-0.081045001745224,
-0.09719599783420563,
0.24857300519943237,
-0.01333600003272295,
0.457397997379303,
1.4445159435272217,
0.6623299717903137,
-0.02812100015580654,
-0.1638460010290146,
-0.19784100353717804,
1.5133789777755737,
2.276099920272827,
0.943202018737793,
... | [
-154347.53125
] | [
-168.4898223876953,
69.10877227783203,
-11.177383422851562,
-56.673545837402344,
-34.90989685058594,
4.703115463256836,
-85.76190185546875,
-33.868431091308594,
-159.20797729492188,
54.3070182800293,
3.040433168411255,
-17.264774322509766,
98.3940658569336,
30.172039031982422,
90.5005416... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.3309940099716187,
0.15589900314807892,
-0.15988300740718842,
-0.08678200095891953,
0.9764080047607422,
0.05668099969625473,
1.095005989074707,
0.1332940012216568,
-0.015661999583244324,
-2.2532858848571777,
0.8083289861679077,
-0.23646600544452667,
-0.1644359976053238,
1.961825966835022... | [
-154405.53125
] | [
9.731513977050781,
-36.3148193359375,
54.46287155151367,
-17.86501693725586,
60.94807815551758,
17.83702850341797,
54.32121658325195,
-10.168970108032227,
-5.223849773406982,
6.87398624420166,
-26.144638061523438,
-9.761580467224121,
19.824024200439453,
-38.88797378540039,
2.776278495788... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.019538000226020813,
0.5025820136070251,
-0.053904999047517776,
-1.3593579530715942,
0.07735999673604965,
-0.002348999958485365,
-2.551316976547241,
-0.17277200520038605,
0.08110100030899048,
2.624619960784912,
-0.9408040046691895,
-0.06719300150871277,
0.08885999768972397,
1.56063497066... | [
-154339.46875
] | [
23.415081024169922,
-5.203630447387695,
1.6207138299942017,
-67.27729034423828,
-16.972026824951172,
1.317671298980713,
40.010284423828125,
-6.162407398223877,
-18.826950073242188,
-10.310873031616211,
74.37702178955078,
12.634171485900879,
17.637907028198242,
20.369705200195312,
4.29040... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.33459898829460144,
0.9979469776153564,
-0.036031000316143036,
-0.9372000098228455,
0.31645599007606506,
0.2063630074262619,
-2.030466079711914,
-0.31748801469802856,
-0.09165400266647339,
1.7037110328674316,
-1.4883129596710205,
-0.011656000278890133,
0.35978901386260986,
1.9976179599761... | [
-154325.34375
] | [
-29.442337036132812,
-46.866058349609375,
29.027128219604492,
-143.84124755859375,
-59.18086624145508,
-67.91226959228516,
92.42108917236328,
80.08295440673828,
48.66234588623047,
6.844155788421631,
-17.36465835571289,
2.1232244968414307,
5.396679878234863,
59.881656646728516,
-1.8139504... |
[H+:4].[H:6][C:3]#[C:2]/[C:1](=[N:7]/[H:5])/[O-:8] | [
-0.43967899680137634,
-0.13042399287223816,
-0.03696899861097336,
1.00005304813385,
0.024147000163793564,
0.051621999591588974,
2.1774768829345703,
0.04006800055503845,
-0.03925999999046326,
-0.7584229707717896,
1.9324239492416382,
0.7285339832305908,
-2.185049057006836,
0.8560109734535217... | [
-154357.984375
] | [
-35.592674255371094,
-21.187355041503906,
26.477481842041016,
-47.0575065612793,
-4.936950206756592,
-12.96916675567627,
82.28349304199219,
25.693572998046875,
8.066596984863281,
-39.57651138305664,
-83.68779754638672,
-87.94009399414062,
-0.20950374007225037,
-13.135200500488281,
-2.568... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-1.1312199831008911,
0.20290400087833405,
0.06310500204563141,
-0.09446500241756439,
1.055812954902649,
-0.04569299891591072,
-0.5572720170021057,
-0.9240819811820984,
-0.0501290000975132,
-2.084765911102295,
0.6503400206565857,
0.03174600005149841,
-0.24989299476146698,
2.0084779262542725... | [
-154376.078125
] | [
-68.34518432617188,
64.07490539550781,
-18.481121063232422,
64.31938934326172,
-26.375835418701172,
22.089601516723633,
49.76329803466797,
-121.6988296508789,
19.811269760131836,
-29.168357849121094,
-15.71248722076416,
1.1709034442901611,
-5.286136627197266,
135.8841552734375,
-2.502912... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
0.5059239864349365,
-0.15295399725437164,
-0.0702890008687973,
-0.9298589825630188,
-0.46521899104118347,
0.20891200006008148,
-2.0653390884399414,
-0.09633900225162506,
-0.10806799679994583,
-0.02127999998629093,
1.7841039896011353,
0.20828700065612793,
1.6627479791641235,
1.6049460172653... | [
-154383.234375
] | [
28.512710571289062,
-33.37965393066406,
66.15521240234375,
-48.13842010498047,
35.606300354003906,
-51.993408203125,
38.97369384765625,
-19.190725326538086,
30.53066635131836,
-43.66471481323242,
32.503684997558594,
4.485639572143555,
-53.45108413696289,
-31.536535263061523,
15.868428230... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1782389879226685,
-0.02115599997341633,
-0.1206429973244667,
0.27017098665237427,
-0.16985300183296204,
0.2802160084247589,
1.3069159984588623,
0.7274590134620667,
-0.015402000397443771,
0.0814019963145256,
-0.6381319761276245,
1.317355990409851,
2.146497964859009,
1.2022290229797363,
... | [
-154355.609375
] | [
-90.25779724121094,
-0.7156916260719299,
-2.703777551651001,
-86.31535339355469,
-59.64434814453125,
137.95370483398438,
38.96895217895508,
68.34578704833984,
17.55498695373535,
13.386531829833984,
24.89247703552246,
-26.065649032592773,
-57.285789489746094,
-30.47071647644043,
-38.81011... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
-0.5333889722824097,
-0.147940993309021,
0.005319000221788883,
0.9825559854507446,
-0.22551299631595612,
-0.14899499714374542,
2.2344040870666504,
-0.033277999609708786,
0.08316999673843384,
-0.4263330101966858,
2.0357720851898193,
0.4053860008716583,
-1.9953850507736206,
1.266268968582153... | [
-154375.765625
] | [
13.05732250213623,
-42.773136138916016,
-13.234017372131348,
127.12734985351562,
32.444000244140625,
47.31448745727539,
-135.5784454345703,
-9.272677421569824,
-39.5287971496582,
-34.43023681640625,
-87.46896362304688,
-47.59528350830078,
30.64048957824707,
-14.5783052444458,
-12.3815450... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.07675199955701828,
1.165971040725708,
0.006178999785333872,
1.1247719526290894,
0.22032199800014496,
-0.010994999669492245,
-1.0445480346679688,
0.4260370135307312,
-0.011637999676167965,
0.17314499616622925,
2.238205909729004,
0.05465700104832649,
2.1770920753479004,
0.4401150047779083,... | [
-154399.859375
] | [
-3.423283815383911,
16.523040771484375,
-1.306305170059204,
-13.080379486083984,
-7.687549591064453,
4.12575101852417,
6.00104284286499,
-26.12724494934082,
4.207301139831543,
-2.399141311645508,
-1.4836838245391846,
-3.0344319343566895,
3.67021107673645,
-7.076117992401123,
0.6965441703... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-1.0311239957809448,
-0.5220209956169128,
-0.051704999059438705,
-0.7460500001907349,
0.8036659955978394,
-0.00006199999916134402,
1.0735089778900146,
-0.29264700412750244,
0.005512999836355448,
-2.0970849990844727,
-1.0329029560089111,
0.17751599848270416,
-1.5446890592575073,
1.683053970... | [
-154405.40625
] | [
-56.88632583618164,
-11.204256057739258,
34.7174072265625,
-76.39060974121094,
52.05466079711914,
2.362983226776123,
-33.37841796875,
-1.8110547065734863,
1.110572338104248,
65.90704345703125,
31.287748336791992,
-23.44798469543457,
55.531333923339844,
-45.70362091064453,
-11.34045410156... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.5202580094337463,
1.096369981765747,
-0.036869000643491745,
0.8253160119056702,
0.7265070080757141,
0.03693699836730957,
-1.1528689861297607,
-0.15076300501823425,
-0.014655999839305878,
-1.0813850164413452,
2.119940996170044,
-0.17243799567222595,
1.9498499631881714,
1.2313519716262817... | [
-154358.96875
] | [
-69.3957748413086,
23.67361831665039,
-0.6906020045280457,
148.87857055664062,
14.078181266784668,
11.276870727539062,
13.616816520690918,
-28.938838958740234,
35.00294876098633,
38.47683334350586,
-52.356407165527344,
15.492924690246582,
-88.97642517089844,
-10.784838676452637,
-38.7280... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1702890396118164,
-0.10770999640226364,
0.1023000031709671,
0.28308799862861633,
-0.23096899688243866,
0.43639200925827026,
1.2695120573043823,
0.7043600082397461,
0.024581000208854675,
0.4593600034713745,
-0.5072309970855713,
1.4686180353164673,
2.11824107170105,
1.007254958152771,
0... | [
-154384.671875
] | [
-11.772989273071289,
17.665754318237305,
-19.538455963134766,
-65.55911254882812,
8.262674331665039,
67.12053680419922,
11.484922409057617,
40.484466552734375,
-84.56600952148438,
-12.450114250183105,
-12.455585479736328,
5.581898212432861,
18.398958206176758,
-0.6717699766159058,
30.319... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.035728998482227325,
0.39294499158859253,
-0.001908999984152615,
1.3362640142440796,
0.05914599820971489,
-0.07665900141000748,
2.554387092590332,
-0.11735399812459946,
0.06991399824619293,
-2.7786669731140137,
-0.6746280193328857,
0.27364200353622437,
-0.3743939995765686,
1.420946955680... | [
-154343.28125
] | [
34.09996795654297,
54.44816207885742,
-6.257175445556641,
100.54000854492188,
-11.621781349182129,
21.622177124023438,
-124.27349853515625,
17.511770248413086,
-19.182262420654297,
43.59067153930664,
50.31390380859375,
-21.893047332763672,
9.741954803466797,
9.060665130615234,
1.72443163... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
-1.4598640203475952,
-0.8877480030059814,
0.001955999992787838,
-0.3669320046901703,
0.21142500638961792,
0.12038200348615646,
1.0763390064239502,
-0.21372799575328827,
-0.10591399669647217,
-1.9195460081100464,
-1.0694140195846558,
1.0176539421081543,
-2.232944965362549,
-0.83472198247909... | [
-154388.53125
] | [
64.5035400390625,
-85.5389633178711,
51.84526824951172,
-66.68634033203125,
-22.93075942993164,
-78.62518310546875,
151.5198211669922,
32.94793701171875,
51.35348892211914,
12.466466903686523,
0.9299125671386719,
-23.9383544921875,
-28.0900936126709,
38.215179443359375,
-27.5403347015380... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
-0.5165460109710693,
-0.1634480059146881,
-0.06762100011110306,
0.9369109869003296,
-0.19135400652885437,
-0.04113199934363365,
2.1367900371551514,
-0.044780001044273376,
0.08077699691057205,
-0.22956499457359314,
1.8873900175094604,
0.09367900341749191,
-1.8961600065231323,
1.253384947776... | [
-154391.03125
] | [
1.5940423011779785,
15.081737518310547,
19.841781616210938,
49.565711975097656,
-8.12801456451416,
1.3080637454986572,
-0.34161844849586487,
-7.412939548492432,
-25.424148559570312,
3.4391679763793945,
-1.1158089637756348,
2.8026156425476074,
72.1036148071289,
1.4810477495193481,
-43.820... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:8])[C:3]#[N:7] | [
1.23478102684021,
-1.061398983001709,
0.0006440000142902136,
0.4431009888648987,
0.1930769979953766,
-0.022408999502658844,
-1.0240739583969116,
0.014960999600589275,
-0.011090000160038471,
1.990138053894043,
-1.034628987312317,
-0.797885000705719,
1.721174955368042,
-1.1016809940338135,
... | [
-154417.09375
] | [
23.181360244750977,
3.8150010108947754,
14.008113861083984,
-5.645483016967773,
51.018455505371094,
3.96382737159729,
-17.92041015625,
-11.672562599182129,
-0.6176242232322693,
-1.3873845338821411,
1.0080937147140503,
9.99439525604248,
-6.294572830200195,
-2.4271538257598877,
-24.6453685... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.111636996269226,
0.015259999781847,
0.043389998376369476,
0.25585299730300903,
-0.23399899899959564,
0.5256929993629456,
1.3486109972000122,
0.6583729982376099,
0.03297699987888336,
0.3179500102996826,
-0.7988510131835938,
1.4508719444274902,
2.2817959785461426,
0.8061479926109314,
0.... | [
-154391.140625
] | [
6.245571136474609,
-2.850712537765503,
23.711164474487305,
-12.352287292480469,
20.02336883544922,
-12.35694694519043,
6.6029276847839355,
10.442510604858398,
-14.183210372924805,
-0.5840073823928833,
7.365818500518799,
2.537444829940796,
-13.621729850769043,
-10.345451354980469,
0.21924... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.1177539825439453,
0.02811799943447113,
0.14923499524593353,
0.23898999392986298,
-0.13563400506973267,
0.5289869904518127,
1.3586939573287964,
0.6470710039138794,
-0.07048700004816055,
0.36403098702430725,
-0.4781999886035919,
1.5360850095748901,
2.2600009441375732,
0.8266010284423828,
... | [
-154393.5625
] | [
-63.89036178588867,
7.216678142547607,
-32.70380401611328,
30.450382232666016,
10.361262321472168,
9.876582145690918,
-5.759364604949951,
-6.464015960693359,
6.006381511688232,
1.8200467824935913,
-4.150114059448242,
11.451616287231445,
-13.960161209106445,
-1.8392095565795898,
-9.170694... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.2492109537124634,
0.23017099499702454,
-0.05591500177979469,
-0.03651899844408035,
0.9286919832229614,
0.08782999962568283,
1.1859699487686157,
0.16076000034809113,
-0.07549799978733063,
-2.0370209217071533,
1.0016319751739502,
-0.4537479877471924,
-0.14837799966335297,
1.65365397930145... | [
-154400.21875
] | [
-117.26396942138672,
-90.23779296875,
-24.684404373168945,
69.85792541503906,
15.442924499511719,
36.22726058959961,
101.92431640625,
-95.10346221923828,
17.332693099975586,
9.886308670043945,
-33.54499816894531,
20.504287719726562,
13.81569766998291,
35.99213409423828,
-18.1702709197998... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
-1.3015990257263184,
0.1849289983510971,
-0.11981000006198883,
-0.0700099989771843,
1.0415079593658447,
0.1037599965929985,
1.0643670558929443,
0.1023240014910698,
0.031525999307632446,
-2.250659942626953,
0.7916520237922668,
-0.430774986743927,
0.042034000158309937,
1.7733449935913086,
... | [
-154406.890625
] | [
-25.494979858398438,
-63.270103454589844,
29.250301361083984,
17.88500213623047,
-16.484018325805664,
-60.94044494628906,
17.09410858154297,
15.264312744140625,
4.8423309326171875,
28.498266220092773,
-31.937532424926758,
8.987184524536133,
-4.116711616516113,
-18.377544403076172,
9.5386... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-1.0091079473495483,
0.6081010103225708,
0.018671000376343727,
-0.8536810278892517,
-0.7239779829978943,
-0.006672999821603298,
1.1101959943771362,
0.1425669938325882,
0.016558999195694923,
-1.8359049558639526,
1.339419960975647,
-0.06434500217437744,
-1.5958889722824097,
-1.53351497650146... | [
-154419.78125
] | [
37.27713394165039,
43.19695281982422,
-14.631595611572266,
-45.55671310424805,
-11.008492469787598,
7.308663368225098,
-49.33869934082031,
25.073030471801758,
-9.278428077697754,
9.749737739562988,
-27.250444412231445,
6.525839805603027,
17.37883949279785,
11.310745239257812,
-5.87023735... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
-0.3407379984855652,
1.0458159446716309,
-0.09119299799203873,
0.9537709951400757,
0.49327000975608826,
0.1597130000591278,
1.9403870105743408,
-0.43258601427078247,
-0.16515100002288818,
-1.7922730445861816,
-1.4028199911117554,
0.2163819968700409,
-0.6181949973106384,
2.165189027786255,
... | [
-154284.671875
] | [
29.712949752807617,
81.79931640625,
59.37990951538086,
177.05154418945312,
-135.82015991210938,
-77.73788452148438,
-62.95070266723633,
140.71334838867188,
106.87564086914062,
38.676971435546875,
-9.778544425964355,
-10.227161407470703,
17.828344345092773,
-59.21281433105469,
-35.9686889... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.41022399067878723,
1.137105941772461,
-0.06926999986171722,
-0.9777299761772156,
0.6810680031776428,
0.031947001814842224,
1.140362024307251,
-0.07298699766397476,
-0.01636900007724762,
1.065991997718811,
2.149883985519409,
-0.09874700009822845,
-2.155996084213257,
0.8098390102386475,
... | [
-154355.9375
] | [
56.31010818481445,
10.143589973449707,
13.238663673400879,
-34.380126953125,
-12.744441032409668,
3.1212196350097656,
8.479162216186523,
45.581600189208984,
43.21881866455078,
-56.941383361816406,
-55.392513275146484,
5.980321884155273,
70.49486541748047,
37.137977600097656,
-19.89041137... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.3164809942245483,
0.20783600211143494,
-0.11208999902009964,
0.026606999337673187,
1.0004539489746094,
0.06272999942302704,
-1.1329419612884521,
0.1253349930047989,
0.0561240017414093,
2.2864279747009277,
0.8113930225372314,
-0.3247399926185608,
0.049187999218702316,
1.5400129556655884,
... | [
-154413.8125
] | [
28.611892700195312,
-47.853858947753906,
17.418066024780273,
0.7567387819290161,
16.82819175720215,
-9.466309547424316,
-47.77622604370117,
-37.375064849853516,
-14.562478065490723,
-33.061920166015625,
-17.210886001586914,
3.8303346633911133,
5.0791120529174805,
-2.1196208000183105,
-12... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
-0.005024000070989132,
0.5128369927406311,
0.09656699746847153,
1.3673169612884521,
0.10328199714422226,
-0.026050999760627747,
2.559014081954956,
-0.17839400470256805,
-0.055681001394987106,
-2.6367108821868896,
-0.9419400095939636,
-0.016068000346422195,
-0.3220660090446472,
1.5308309793... | [
-154337.828125
] | [
-41.618038177490234,
-24.105318069458008,
-25.296140670776367,
46.011512756347656,
-7.096734523773193,
14.165970802307129,
-6.33955717086792,
-18.67003059387207,
10.21043872833252,
17.58626365661621,
80.20378875732422,
-6.810394287109375,
6.978837966918945,
13.222164154052734,
3.10427188... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.0377810001373291,
0.353859007358551,
-0.04354099929332733,
1.3430390357971191,
0.05852599814534187,
-0.0028180000372231007,
2.5444459915161133,
-0.07991199940443039,
0.0027489999774843454,
-2.736844062805176,
-0.5737980008125305,
-0.15226900577545166,
-0.2675580084323883,
1.412919044494... | [
-154347.84375
] | [
31.846485137939453,
35.94839096069336,
-2.990349054336548,
36.56920623779297,
-12.413129806518555,
-6.15729284286499,
19.362186431884766,
-17.612167358398438,
13.382030487060547,
-16.36842155456543,
-3.5740325450897217,
1.2484110593795776,
-6.764620304107666,
3.1750643253326416,
4.338590... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.09219100326299667,
0.8184419870376587,
0.03633899986743927,
-1.0764219760894775,
0.038061998784542084,
0.20252500474452972,
-2.2430880069732666,
-0.3560279905796051,
-0.15552599728107452,
2.3765599727630615,
-0.9270070195198059,
0.36617401242256165,
-0.052531998604536057,
1.8333549499511... | [
-154316.234375
] | [
56.794158935546875,
3.72041392326355,
-4.637699604034424,
-128.104736328125,
-50.70793533325195,
-57.13280487060547,
40.522674560546875,
27.366117477416992,
73.18822479248047,
-75.9708023071289,
-8.993399620056152,
-34.567848205566406,
-5.814537048339844,
41.13743209838867,
-10.877467155... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.36011803150177,
0.15800100564956665,
-0.07800699770450592,
0.09805099666118622,
1.0418750047683716,
0.024522999301552773,
-1.129336953163147,
0.13983599841594696,
0.04832800105214119,
2.241642951965332,
0.7554569840431213,
-0.23279500007629395,
0.034265998750925064,
1.5948679447174072,
... | [
-154411.734375
] | [
-50.59634780883789,
-32.314823150634766,
16.6259822845459,
-32.49797439575195,
-18.88944435119629,
32.20069122314453,
-14.435226440429688,
-3.4972150325775146,
-24.2895450592041,
25.108734130859375,
-2.942094326019287,
-3.8206465244293213,
13.747431755065918,
-12.049591064453125,
-17.952... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
-0.7231889963150024,
0.9666540026664734,
-0.0004330000083427876,
0.7503669857978821,
0.870352029800415,
-0.044544998556375504,
-1.104801058769226,
-0.32901400327682495,
-0.0361890010535717,
-1.4287060499191284,
1.8728309869766235,
0.3173699975013733,
1.4725830554962158,
1.6476960182189941,... | [
-154383.78125
] | [
-0.004259468987584114,
39.97389221191406,
21.206941604614258,
-12.506393432617188,
-43.596961975097656,
16.214256286621094,
3.8912763595581055,
-18.652311325073242,
1.4682515859603882,
45.029884338378906,
-47.728607177734375,
-32.74317932128906,
7.363362789154053,
13.632353782653809,
1.4... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
-0.6958370208740234,
0.8765649795532227,
-0.043421998620033264,
-1.0416779518127441,
-0.36087900400161743,
-0.002171000000089407,
1.0771729946136475,
-0.1908079981803894,
0.03246799856424332,
-1.4104520082473755,
1.6933480501174927,
0.18777300417423248,
-1.9157249927520752,
-0.907194972038... | [
-154411.265625
] | [
-20.89525604248047,
101.6522216796875,
23.007434844970703,
-15.450639724731445,
-51.356689453125,
-4.724266052246094,
19.60102081298828,
-106.2148666381836,
-10.91247272491455,
24.44029426574707,
-6.837691783905029,
-16.68954849243164,
-37.44422912597656,
-10.334720611572266,
-1.20175373... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.3565549850463867,
0.2095160037279129,
-0.0699160024523735,
0.026384999975562096,
0.9498419761657715,
0.03181299939751625,
-1.2287839651107788,
0.05392900109291077,
-0.02705099992454052,
2.2357370853424072,
0.9595019817352295,
-0.03667600080370903,
-0.041429001837968826,
1.496147990226745... | [
-154411.90625
] | [
23.52770233154297,
34.27468490600586,
25.76319694519043,
-46.99467468261719,
-4.9053955078125,
-31.516021728515625,
30.351648330688477,
24.819171905517578,
1.4031535387039185,
-19.968650817871094,
-19.04068946838379,
-9.082184791564941,
7.557117938995361,
-4.0962324142456055,
9.290799140... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]\[O:8][H:4])/[H:5] | [
-0.023736000061035156,
0.7942730188369751,
-0.05196699872612953,
-1.1494239568710327,
0.08269999921321869,
0.21550799906253815,
-2.3328540325164795,
-0.3696810007095337,
-0.1411149948835373,
2.5354270935058594,
-0.642507016658783,
-0.07751300185918808,
-0.030722999945282936,
1.948577046394... | [
-154317.3125
] | [
127.60001373291016,
83.9052505493164,
31.978530883789062,
-201.964599609375,
-92.14227294921875,
-70.06428527832031,
115.38935089111328,
10.113489151000977,
76.09437561035156,
13.169207572937012,
-27.074119567871094,
1.465200424194336,
-13.165323257446289,
-44.41818618774414,
-15.1814670... |
[H:4][C@:2]1([C:3]([O:8]1)([H:5])[H:6])[C:1]#[N:7] | [
-1.06939697265625,
0.27401500940322876,
-0.19076800346374512,
0.370386004447937,
0.7029770016670227,
-0.295540988445282,
1.1041009426116943,
-0.518996000289917,
-0.44159799814224243,
0.3685930073261261,
1.8381010293960571,
-0.514365017414093,
2.121366024017334,
-0.6953240036964417,
-1.05... | [
-154361.3125
] | [
-81.42914581298828,
-63.0804443359375,
50.52553939819336,
-77.39631652832031,
20.737865447998047,
25.26238441467285,
74.79138946533203,
-112.0094223022461,
-54.17491912841797,
31.66205406188965,
-50.97618103027344,
3.951347827911377,
-47.84489059448242,
25.943195343017578,
36.37743377685... |
[H:6][C:3]#[C:2][C:1](=[O:8])[N:7]([H:4])[H:5] | [
-0.533519983291626,
-0.1972460001707077,
0.10108599811792374,
0.8752139806747437,
-0.12911799550056458,
0.0785050019621849,
2.1124210357666016,
-0.20205600559711456,
-0.044064000248909,
-0.12117200344800949,
2.0868170261383057,
0.5366700291633606,
-1.7194499969482422,
1.4853270053863525,
... | [
-154314.09375
] | [
-6.725582122802734,
28.12481117248535,
-42.071407318115234,
150.95069885253906,
-72.41704559326172,
3.7832813262939453,
-26.02022933959961,
22.201581954956055,
19.33578109741211,
-31.513044357299805,
-95.1810073852539,
-73.68949127197266,
61.124996185302734,
-33.13515853881836,
-82.86164... |
[H:4][C:1]1=[C:2]([O:8][C:3](=[N:7]1)[H:6])[H:5] | [
0.9405660033226013,
0.6926149725914001,
-0.018789999186992645,
0.9356570243835449,
-0.6410040259361267,
-0.001996000064536929,
-1.0955220460891724,
0.0718659982085228,
-0.0015200000489130616,
1.7650439739227295,
1.3679200410842896,
-0.0391170009970665,
1.7141640186309814,
-1.40163302421569... | [
-154422.359375
] | [
-29.3946590423584,
2.833064079284668,
5.2648024559021,
-3.1145944595336914,
-28.877473831176758,
4.939125061035156,
-22.27096176147461,
-11.94735050201416,
3.8051538467407227,
5.716246604919434,
5.609250068664551,
1.783419132232666,
-14.560175895690918,
10.978758811950684,
-9.52326965332... |
[H:4][C:1]1=[C:3]([O:8][N:7]=[C:2]1[H:5])[H:6] | [
0.3338190019130707,
1.1104470491409302,
0.00913500040769577,
-1.0971269607543945,
0.6173310279846191,
-0.013539999723434448,
1.1906019449234009,
0.07551900297403336,
-0.0859759971499443,
0.741720974445343,
2.209949016571045,
0.2219959944486618,
-1.9339300394058228,
1.1722830533981323,
0.... | [
-154363.65625
] | [
-11.910538673400879,
70.31053924560547,
8.446465492248535,
167.5874481201172,
-128.1284942626953,
-4.455339431762695,
-16.145069122314453,
-36.7686653137207,
32.211456298828125,
-30.78057861328125,
-58.136653900146484,
-22.452688217163086,
-60.757755279541016,
26.920808792114258,
-1.8878... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
-0.0633850023150444,
0.8545839786529541,
-0.11864600330591202,
1.046280026435852,
0.02139200083911419,
-0.02283100038766861,
2.2854108810424805,
-0.32952600717544556,
0.0528080016374588,
-2.3984580039978027,
-1.158128023147583,
0.46337801218032837,
0.08690500259399414,
1.873005986213684,
... | [
-154311.03125
] | [
-64.28099060058594,
8.584212303161621,
48.78339767456055,
185.3601837158203,
-50.350868225097656,
-7.5100297927856445,
-223.0598907470703,
74.35855102539062,
-12.627799987792969,
103.97035217285156,
39.9503173828125,
-64.04732513427734,
4.972546100616455,
19.234424591064453,
-10.83340740... |
[H:6][C:3]#[C:2][C:1](=[N:7][O:8][H:4])[H:5] | [
0.1253959983587265,
0.7538530230522156,
-0.08031699806451797,
-1.1677969694137573,
0.1339700073003769,
0.19533100724220276,
-2.2217750549316406,
-0.3546060025691986,
-0.16405799984931946,
2.186260938644409,
-1.244217038154602,
0.34983500838279724,
0.10439100116491318,
1.787392020225525,
... | [
-154311.765625
] | [
-25.483497619628906,
109.90704345703125,
65.6559829711914,
45.028079986572266,
-19.491731643676758,
-57.41972732543945,
-60.86213302612305,
-13.479375839233398,
65.8206787109375,
-12.740137100219727,
27.562334060668945,
-15.777785301208496,
-17.693706512451172,
12.669764518737793,
-29.60... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.3107420206069946,
0.2503640055656433,
-0.04606100171804428,
-0.020006999373435974,
0.929847002029419,
0.05020499974489212,
-1.196871042251587,
0.08186899870634079,
-0.05218600109219551,
2.173335075378418,
0.9875779747962952,
-0.3070850074291229,
-0.12010599672794342,
1.3904579877853394,
... | [
-154413.84375
] | [
53.14984130859375,
-35.348594665527344,
-20.51873016357422,
-21.95295524597168,
16.305391311645508,
24.850372314453125,
-1.0179277658462524,
-12.360808372497559,
3.612211227416992,
-25.511959075927734,
-21.328384399414062,
13.502778053283691,
10.068744659423828,
-4.915970325469971,
-20.1... |
[H:6][C:3]#[C:2]/[C:1](=[N:7]/[O:8][H:4])/[H:5] | [
0.024531999602913857,
0.5925329923629761,
-0.03198099881410599,
-1.3259129524230957,
0.08897999674081802,
-0.011559000238776207,
-2.5141489505767822,
-0.238987997174263,
0.038357000797986984,
2.6269989013671875,
-0.9131690263748169,
0.14717499911785126,
0.44513899087905884,
1.6228599548339... | [
-154343.984375
] | [
37.25446319580078,
-32.629676818847656,
7.405934810638428,
-75.95668029785156,
8.600046157836914,
1.0140275955200195,
93.0216064453125,
29.556211471557617,
-5.795450210571289,
-18.61503791809082,
41.53727340698242,
-8.110321044921875,
-25.177841186523438,
-15.960591316223145,
-3.96919918... |
[H:4][C:1](=[O:8])[C:2]([H:5])([H:6])[C:3]#[N:7] | [
1.3262799978256226,
0.20564599335193634,
-0.08730100095272064,
0.05306199938058853,
0.958158016204834,
0.06534499675035477,
-1.1599520444869995,
0.08437900245189667,
0.07235900312662125,
2.2140660285949707,
0.824118971824646,
-0.28845900297164917,
0.06900200247764587,
1.6517239809036255,
... | [
-154415.515625
] | [
12.185240745544434,
-24.17622947692871,
17.88748550415039,
-32.20490646362305,
16.274778366088867,
-34.54851531982422,
-6.5071702003479,
1.95156729221344,
-8.491925239562988,
1.5339875221252441,
2.4246530532836914,
-2.8745832443237305,
1.7583175897598267,
-5.313945293426514,
0.0260287709... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.