smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[H:5]/[C:1](=[N:10]/[H:4])/[N:11]([H:6])[O:12][C:2]([H:7])([H:8])[O:13][C:3](=[O:14])[H:9] | [
-2.1059770584106445,
-0.5604940056800842,
-0.22629199922084808,
0.3284339904785156,
1.0251179933547974,
-0.07879500091075897,
2.2847490310668945,
-0.2906450033187866,
-0.11928900331258774,
-2.239284038543701,
1.337283968925476,
0.3014940023422241,
-2.660262107849121,
-1.552361011505127,
... | [
-284263.53125
] | [
-177.08895874023438,
13.012517929077148,
-78.22480010986328,
22.550151824951172,
69.47738647460938,
-58.86079025268555,
5.705141544342041,
-57.282344818115234,
-54.876163482666016,
-18.01447105407715,
-39.123748779296875,
-40.03455352783203,
23.84333610534668,
48.61322021484375,
2.460655... |
[H+:8].[H:4][C:1](=[N:10][O:12][C:2]([H:6])([H:7])[O:13]/[N:11]=[C:3](/[H:9])\[O-:14])[H:5] | [
3.2024269104003906,
0.6502000093460083,
0.0011490000179037452,
0.2154970020055771,
-1.0065979957580566,
-0.006940000224858522,
-2.5338830947875977,
0.6845380067825317,
-0.09029299765825272,
3.481955051422119,
1.5188690423965454,
-0.7263619899749756,
3.555699110031128,
0.27590298652648926,
... | [
-284172.40625
] | [
-50.19413757324219,
27.74137306213379,
-16.85938262939453,
5.34016227722168,
-12.968453407287598,
-92.76439666748047,
10.020838737487793,
-210.7789764404297,
-57.78502655029297,
14.393187522888184,
-29.744049072265625,
54.34172058105469,
-13.634458541870117,
21.52227783203125,
-85.451080... |
[H:7][C:3]([H:8])([C:2](=[O:13])[O:12]/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])[O:14][H:9] | [
-1.6822309494018555,
-0.20631200075149536,
-0.008604000322520733,
0.6739969849586487,
0.07638899981975555,
-0.038284000009298325,
1.887465000152588,
-0.7372350096702576,
0.23826399445533752,
-2.6957709789276123,
1.4010499715805054,
0.45737800002098083,
-1.054597020149231,
1.577234983444213... | [
-284337.84375
] | [
-54.306705474853516,
17.382957458496094,
9.173579216003418,
4.172306537628174,
26.873281478881836,
-6.91620397567749,
-11.56928825378418,
-32.73623275756836,
-16.609590530395508,
-112.56419372558594,
51.09890365600586,
12.39150333404541,
101.0630111694336,
95.12743377685547,
-2.571497917... |
[H:9][C:3](=[O:14])[O:13][C:2](=[N:11][H:8])[N:10]([H:7])[O:12][C:1]([H:4])([H:5])[H:6] | [
2.466001033782959,
-0.4221859872341156,
-0.29264700412750244,
-0.4887019991874695,
0.7857329845428467,
-0.2558850049972534,
-1.3015550374984741,
-1.2876750230789185,
-0.250575989484787,
2.583540916442871,
-1.7016390562057495,
-0.47530099749565125,
2.0230860710144043,
-0.0734729990363121,
... | [
-284269.75
] | [
25.60713005065918,
-85.48919677734375,
-64.98274993896484,
16.152877807617188,
92.58258819580078,
49.22755813598633,
-10.681807518005371,
18.352815628051758,
106.12431335449219,
-0.39033788442611694,
86.96880340576172,
18.175037384033203,
34.3724250793457,
-6.931311130523682,
28.54736709... |
[H+:4].[H+:8].[H:5]/[C:1](=[N:10]/[O-:12])/[C:2]([H:6])([H:7])[O:13]/[N:11]=[C:3](/[H:9])\[O-:14] | [
1.7601189613342285,
-0.4770030081272125,
0.7542229890823364,
0.908765971660614,
-1.3660249710083008,
-0.396109014749527,
-1.5773769617080688,
0.5707889795303345,
0.07181800156831741,
-0.1732659935951233,
2.8515970706939697,
-0.25509700179100037,
2.1004319190979004,
-0.9744399785995483,
1... | [
-284040.5
] | [
-129.30824279785156,
83.16475677490234,
-118.3169174194336,
19.23415756225586,
-19.050689697265625,
-56.69568634033203,
-58.23947525024414,
-54.89375305175781,
36.38640594482422,
58.00798034667969,
-86.27469635009766,
-7.305197238922119,
-2.875706195831299,
39.658443450927734,
-38.404525... |
[H:7][C:3](=[N:10][O:13][C:2](=[O:12])[C:1]([H:4])([H:5])[H:6])[N:11]([H:8])[O:14][H:9] | [
3.0346438884735107,
-1.0035940408706665,
0.16007299721240997,
2.068574905395508,
0.1790419965982437,
-0.1504960060119629,
-1.2747410535812378,
-0.2745459973812103,
0.13569700717926025,
3.9967329502105713,
-0.6572380065917969,
-0.26531100273132324,
2.7791860103607178,
-1.8394520282745361,
... | [
-284244.1875
] | [
-6.065518379211426,
41.80576705932617,
11.656402587890625,
-55.30145263671875,
49.84468460083008,
25.179771423339844,
-23.507173538208008,
-4.544352054595947,
-43.94407653808594,
0.014623545110225677,
-5.619088649749756,
28.151639938354492,
-7.2761030197143555,
4.209402561187744,
28.9452... |
[H:5][C:2]1([C:3]([O:14][N:11]([C:1](=[O:12])[N:10]([O:13]1)[H:4])[H:9])([H:7])[H:8])[H:6] | [
-1.4148980379104614,
-0.14635099470615387,
0.0021440000273287296,
1.8580000400543213,
-0.58501797914505,
0.1898760050535202,
1.649306058883667,
0.8019589781761169,
-0.2912310063838959,
-1.0365389585494995,
-1.9780930280685425,
0.010443000122904778,
2.8267109394073486,
-1.0796539783477783,
... | [
-284247.25
] | [
71.1004867553711,
99.12010192871094,
-8.244608879089355,
35.36091232299805,
-1.47580885887146,
22.919387817382812,
10.56446647644043,
65.76663208007812,
54.399906158447266,
58.58844757080078,
43.17512130737305,
41.362754821777344,
-20.247791290283203,
16.73412322998047,
-6.88597393035888... |
[H:9][C:3]#[O+:14].[H:4][C:1]([H:5])([H:6])/[C:2](=[N:11]/[O:13][H:8])/[N:10]([H:7])[O-:12] | [
-1.9303940534591675,
1.6936500072479248,
-0.00009000000136438757,
-1.0392919778823853,
0.4790619909763336,
0.006637000013142824,
2.3179800510406494,
-0.2796509861946106,
0.18203899264335632,
-2.5720410346984863,
1.6476479768753052,
-1.0150070190429688,
-1.1793179512023926,
2.50722599029541... | [
-284216.15625
] | [
1.9251247644424438,
45.86140823364258,
-36.76008987426758,
-72.40646362304688,
-24.488590240478516,
36.20902633666992,
49.98166275024414,
-6.314423561096191,
-12.519421577453613,
25.971023559570312,
4.766775131225586,
60.053348541259766,
-19.117164611816406,
-3.2588770389556885,
-1.83398... |
[H:9][C:3](=[O:14])[O:13][C:1](=[N:11][N:10]([H:4])[H:5])[C:2]([H:6])([H:7])[O:12][H:8] | [
-0.23652400076389313,
-0.2900579869747162,
0.35684800148010254,
-0.5214580297470093,
0.9558699727058411,
0.804889976978302,
2.013813018798828,
-0.3045650124549866,
-0.0014890000456944108,
-2.6449809074401855,
-1.696558952331543,
-0.4841330051422119,
-2.572411060333252,
-0.18790799379348755... | [
-284274.90625
] | [
80.76301574707031,
-184.4418487548828,
-16.96748924255371,
-36.084991455078125,
127.7225341796875,
20.664045333862305,
19.24952507019043,
34.482181549072266,
-31.228118896484375,
-14.461627006530762,
-33.36948013305664,
-9.776958465576172,
49.4052848815918,
-50.118560791015625,
-59.66355... |
[H+:8].[H:5][C:1]([H:6])([C:2](=[O:13])[N:10](/[C-:3]=[N:11]\[H:9])[O:14][H:7])[O:12][H:4] | [
1.5618720054626465,
0.17747700214385986,
0.7071430087089539,
0.29227501153945923,
-0.767382025718689,
0.23438900709152222,
-1.1786340475082397,
1.0039869546890259,
0.39599698781967163,
2.023344039916992,
-0.3017440140247345,
-1.0349949598312378,
1.2060840129852295,
0.9329659938812256,
1.... | [
-284223.71875
] | [
-31.957571029663086,
-84.70048522949219,
-54.98067092895508,
45.57377243041992,
-42.38188171386719,
-23.124385833740234,
-19.691505432128906,
303.6360778808594,
-13.620185852050781,
19.743587493896484,
53.9290885925293,
13.046099662780762,
-2.1661949157714844,
37.30248260498047,
21.13248... |
[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[O:13][C:1](=[N:10][O:12][H:4])[H:5])[H:9] | [
-1.6473729610443115,
-0.4134120047092438,
-0.466154009103775,
0.3245159983634949,
-1.4957720041275024,
0.5291150212287903,
2.4173789024353027,
1.0824249982833862,
-0.3145880103111267,
-1.1835410594940186,
2.3051650524139404,
0.9212750196456909,
-2.6939539909362793,
-0.4007570147514343,
-... | [
-284191.3125
] | [
98.70980072021484,
47.01553726196289,
55.224056243896484,
-35.75711441040039,
0.6803991794586182,
-19.011199951171875,
24.49801254272461,
67.76546478271484,
-66.18072509765625,
-87.17823028564453,
-58.38127136230469,
-74.18411254882812,
-17.10191535949707,
-10.634547233581543,
-5.3687181... |
[H+:8].[H:9][C:3](=[O:14])[N:11](/[C:2](=[N:10]\[O:12][H:7])/[C:1]([H:4])([H:5])[H:6])[O-:13] | [
0.8489750027656555,
2.087064027786255,
0.1702059954404831,
0.7688810229301453,
0.5308279991149902,
0.09555699676275253,
-1.8452149629592896,
0.5254660248756409,
-0.26729199290275574,
0.6865959763526917,
2.3834269046783447,
-0.8246300220489502,
1.9146360158920288,
2.404123067855835,
0.693... | [
-284147.3125
] | [
13.907304763793945,
-45.817840576171875,
102.04786682128906,
138.26095581054688,
29.73854637145996,
-55.24147033691406,
59.03498077392578,
-135.2039337158203,
29.649391174316406,
-5.720527648925781,
32.43482971191406,
-21.511459350585938,
-68.25494384765625,
-16.814388275146484,
-41.2203... |
[H:4][C:1]([H:5])([H:6])[N:10](/[C:2](=[N:11]/[H:8])/[C:3](=[O:14])[O:13][H:9])[O:12][H:7] | [
2.446432113647461,
0.3559640049934387,
-0.1298370063304901,
0.005280999932438135,
0.6029750108718872,
0.006151000037789345,
-1.3258190155029297,
-0.08812300115823746,
0.07778300344944,
2.8245649337768555,
0.9609000086784363,
-0.9566270112991333,
3.3332788944244385,
-0.3003070056438446,
0... | [
-284295
] | [
1.9157828092575073,
-1.3051905632019043,
8.407601356506348,
25.982229232788086,
-30.35120964050293,
-18.823272705078125,
-90.19205474853516,
91.55059814453125,
-26.314428329467773,
-20.39272117614746,
-1.066490650177002,
-6.871401309967041,
-36.313297271728516,
-7.061736106872559,
-2.312... |
[H+:8].[H:4][C:1]([H:5])([H:6])[C:2](=[O:12])[O:13][N:10]([H:7])/[C:3](=[N:11]/[H:9])/[O-:14] | [
2.8746449947357178,
0.4300270080566406,
0.1044669970870018,
1.4931670427322388,
-0.2137330025434494,
0.03428899869322777,
-1.6701899766921997,
0.3575589954853058,
-0.09535299986600876,
3.5330278873443604,
0.2966409921646118,
0.9427890181541443,
3.3777871131896973,
0.026600999757647514,
-... | [
-284246.375
] | [
10.975915908813477,
-42.98927307128906,
-90.36254119873047,
33.817420959472656,
-10.466625213623047,
-53.14165496826172,
60.09981918334961,
-178.52491760253906,
82.92293548583984,
-3.846496343612671,
-2.416837215423584,
9.94540786743164,
-18.76860809326172,
9.950260162353516,
64.53652954... |
[H+:5].[H:4][C-:1]([H:6])[O:12][C:2](=[O:13])[O:14]/[C:3](=[N:10]\[N:11]([H:8])[H:9])/[H:7] | [
-3.007841110229492,
-0.27480700612068176,
-0.24038299918174744,
-0.8091520071029663,
0.12516899406909943,
0.17888599634170532,
1.2546780109405518,
0.6104360222816467,
0.07274000346660614,
-3.1847660541534424,
0.4135519862174988,
-1.0699679851531982,
-3.940696954727173,
-1.1291459798812866,... | [
-284245.25
] | [
-70.89463806152344,
-69.21408081054688,
57.539859771728516,
-47.62421417236328,
38.469818115234375,
-13.367969512939453,
113.66450500488281,
37.419036865234375,
25.851154327392578,
26.833003997802734,
11.703627586364746,
16.054119110107422,
75.52059173583984,
43.70721435546875,
44.291538... |
[H+:4].[H:5][C-:1]([H:6])[N:10](/[C:2](=[N:11]\[H:8])/[O:13][C:3](=[O:14])[H:9])[O:12][H:7] | [
-2.422873020172119,
-0.4682460129261017,
0.15655100345611572,
-0.22659899294376373,
0.7425339818000793,
0.06544499844312668,
1.967695951461792,
0.2108200043439865,
-0.1926800012588501,
-2.536098003387451,
0.3319219946861267,
-0.9035789966583252,
-2.604249954223633,
0.003375000087544322,
... | [
-284229.9375
] | [
125.44239807128906,
27.362850189208984,
-124.56123352050781,
-198.9042205810547,
-3.855534553527832,
20.874908447265625,
57.983802795410156,
49.09349060058594,
7.029991626739502,
-6.683149814605713,
-72.099853515625,
74.71366119384766,
-23.830482482910156,
38.30533981323242,
62.966220855... |
[H+:4].[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([C:1]([H:5])([H:6])[C:2](=[O:14])[O:13][H:7])[O-:12] | [
-0.5306730270385742,
0.6389769911766052,
-0.9138910174369812,
-1.5545320510864258,
0.06501299887895584,
0.12689900398254395,
1.234076976776123,
-0.9032649993896484,
-0.33003199100494385,
1.1757440567016602,
2.4457690715789795,
-0.4954420030117035,
-0.3832249939441681,
-0.2900660037994385,
... | [
-284202
] | [
4.989863872528076,
-83.89070129394531,
-98.8922119140625,
-55.473690032958984,
-144.04473876953125,
-88.45407104492188,
-8.926837921142578,
-78.31058502197266,
-20.67443084716797,
26.716598510742188,
-101.21080780029297,
89.60252380371094,
-53.148101806640625,
62.41459274291992,
22.46394... |
[H+:4].[H:5][C:1]#[N:10].[H:9][C:3](=[O:14])[N:11]([H:8])[O:13][C:2]([H:6])([H:7])[O-:12] | [
-1.6023420095443726,
1.811637043952942,
-0.027514999732375145,
-0.8150860071182251,
-1.4862329959869385,
-0.0008099999977275729,
1.4813940525054932,
0.5466830134391785,
-0.2594490051269531,
-0.6519880294799805,
1.9247560501098633,
-1.2489980459213257,
-1.7490249872207642,
2.587924957275390... | [
-284138.21875
] | [
12.36066722869873,
-193.59109497070312,
-14.379003524780273,
-54.88412857055664,
4.129021644592285,
62.716705322265625,
95.93025207519531,
2.50278902053833,
25.157764434814453,
-79.98118591308594,
-8.65262222290039,
93.65306854248047,
-14.327195167541504,
57.90940475463867,
29.5681343078... |
[H:7][C:3]([H:8])([C:2](=[O:13])[O:12]/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])[O:14][H:9] | [
-1.6132400035858154,
-0.24648399651050568,
0.001879999996162951,
0.6611019968986511,
0.07785800099372864,
-0.029714999720454216,
1.9754849672317505,
-0.7359899878501892,
0.27923399209976196,
-2.9370760917663574,
1.2397160530090332,
0.18874900043010712,
-1.429887056350708,
1.895171999931335... | [
-284338
] | [
-85.3083724975586,
13.507810592651367,
2.5304176807403564,
19.940677642822266,
23.3690185546875,
46.28342819213867,
7.737285614013672,
37.78412628173828,
22.710010528564453,
-7.623712062835693,
-0.6126864552497864,
-0.26922523975372314,
-4.341744899749756,
-39.95832824707031,
-1.03937923... |
[H+:4].[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[O:13]/[C:1](=[N:10]/[O-:12])/[H:5])[H:9] | [
-1.6056660413742065,
-0.4189009964466095,
-0.48606500029563904,
0.14607299864292145,
-1.3030040264129639,
0.6302520036697388,
2.768784999847412,
1.0439339876174927,
-0.30500298738479614,
-1.8339890241622925,
2.0916008949279785,
1.1890360116958618,
-2.5790040493011475,
-0.7237160205841064,
... | [
-284191.25
] | [
-43.57191467285156,
-85.6344985961914,
-6.773656368255615,
106.66475677490234,
-86.3147964477539,
-57.38336181640625,
-19.428802490234375,
-37.84211730957031,
-50.86565399169922,
-49.96870422363281,
-32.70613479614258,
-127.31231689453125,
-1.8170833587646484,
15.90170955657959,
-12.1031... |
[H:9][C:3](=[O:14])[O:13][N:11]([H:8])/[C:2](=[N:10]/[H:7])/[C:1]([H:5])([H:6])[O:12][H:4] | [
-2.159512996673584,
-0.15337799489498138,
0.08213300257921219,
-0.7425910234451294,
0.6250789761543274,
0.005975999869406223,
2.3997979164123535,
-0.2282170057296753,
-0.13938699662685394,
-1.6063029766082764,
-1.7705700397491455,
-0.8970339894294739,
-2.699846029281616,
-0.062547996640205... | [
-284252.03125
] | [
-12.315406799316406,
23.667133331298828,
80.39769744873047,
-100.10187530517578,
126.1155776977539,
-90.862548828125,
-30.55864906311035,
-19.853668212890625,
1.6918666362762451,
-9.676535606384277,
13.268597602844238,
83.19864654541016,
34.77862548828125,
9.384093284606934,
-55.30511856... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:12])[O:13][N:10]([H:7])[C:3](=[O:14])[N:11]([H:8])[H:9] | [
2.7338221073150635,
0.5027279853820801,
-0.07675900310277939,
1.4181519746780396,
-0.29059898853302,
-0.031060999259352684,
-1.496683955192566,
0.356905996799469,
-0.045510999858379364,
2.9922869205474854,
0.7937589883804321,
1.0078660249710083,
3.5089330673217773,
-0.18237799406051636,
... | [
-284326.78125
] | [
17.196134567260742,
-10.401848793029785,
21.21567153930664,
40.10871887207031,
27.851848602294922,
-32.10411834716797,
-44.22469711303711,
-76.57575225830078,
-4.40926456451416,
-0.9575967192649841,
-15.685152053833008,
-38.69388961791992,
-25.529613494873047,
31.10055160522461,
22.94294... |
[H+:9].[H:5]/[C:1](=[N:10]/[O:12][H:4])/[N:11]([H:6])[O:13][C:2]([H:7])([H:8])[C-:3]=[O:14] | [
1.7025309801101685,
-0.7701780200004578,
-0.4222419857978821,
-1.6739130020141602,
-0.755029022693634,
0.5444369912147522,
-2.0749800205230713,
0.3351460099220276,
-0.5029510259628296,
0.41955000162124634,
1.271401047706604,
0.5870789885520935,
2.4223239421844482,
-1.4501090049743652,
-1... | [
-284211.375
] | [
12.508600234985352,
-65.29734802246094,
-73.2342529296875,
34.343353271484375,
15.559526443481445,
-39.55533981323242,
37.45073699951172,
90.49791717529297,
-6.867109775543213,
69.42031860351562,
-5.9737677574157715,
-16.80086326599121,
-44.694149017333984,
37.667320251464844,
55.9538383... |
[H+:8].[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[O:14]/[C:3](=[N:10]\[H:7])/[N-:11][H:9] | [
2.992933988571167,
-0.05844999849796295,
0.1716800034046173,
0.6796929836273193,
-0.05399399995803833,
-0.1883070021867752,
-1.5995030403137207,
0.0522099994122982,
-0.2392909973859787,
2.861457109451294,
0.5121200084686279,
1.2086780071258545,
2.936893939971924,
0.998462975025177,
-0.37... | [
-284269.21875
] | [
-130.5055694580078,
145.68173217773438,
53.56998825073242,
50.614051818847656,
91.92207336425781,
66.29307556152344,
-54.19422912597656,
-48.82463455200195,
78.9561538696289,
6.20470666885376,
-40.141117095947266,
-35.101497650146484,
12.197062492370605,
-68.85179901123047,
-1.6578276157... |
[H:6][C:1]([H:7])(/[C:2](=[N:11]/[O:12][H:8])/[C:3](=[O:14])[O:13][H:9])[N:10]([H:4])[H:5] | [
1.21390700340271,
-1.2350239753723145,
-0.04101800173521042,
0.07214800268411636,
-0.12891000509262085,
-0.1468919962644577,
-1.2716280221939087,
-0.3771530091762543,
0.017893999814987183,
2.570115089416504,
0.15496300160884857,
-0.04786600172519684,
3.1485888957977295,
-1.099992036819458,... | [
-284230.59375
] | [
-40.843467712402344,
-1.153806209564209,
-9.084694862365723,
141.48477172851562,
55.8727912902832,
-55.9300537109375,
-88.65998077392578,
130.59384155273438,
153.64869689941406,
-9.93591022491455,
57.7330207824707,
-4.028923034667969,
3.816214084625244,
-14.420259475708008,
38.0082359313... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N:11]([H:6])/[C:1](=[N:10]\[O:12][H:4])/[H:5] | [
1.5811890363693237,
-0.8251270055770874,
-0.5494059920310974,
-1.839516043663025,
-0.5234270095825195,
0.27476799488067627,
-1.6812330484390259,
0.9023489952087402,
-0.4617300033569336,
0.49201101064682007,
1.2542990446090698,
0.4938090145587921,
1.9987269639968872,
-1.567566990852356,
-... | [
-284199.28125
] | [
-54.99065017700195,
-21.656206130981445,
27.265987396240234,
-76.12405395507812,
-4.952146530151367,
12.642318725585938,
30.316650390625,
64.22660064697266,
-2.2550711631774902,
65.93124389648438,
-19.888059616088867,
-3.3910152912139893,
2.799121141433716,
23.564733505249023,
27.9400634... |
[H+:5].[H+:6].[H+:8].[H:7][N:10]([C-:3]=[O:13])/[C:2](=[C-:1]/[O:12][H:4])/[N-:11][O:14][H:9] | [
-0.6620169878005981,
1.039101004600525,
0.7722229957580566,
-0.44185999035835266,
-0.3276920020580292,
0.09075099974870682,
2.106062889099121,
0.18743999302387238,
-0.10065899789333344,
-1.412302017211914,
2.1420509815216064,
-1.2506020069122314,
-1.566560983657837,
0.9593039751052856,
1... | [
-284186.1875
] | [
1.2084678411483765,
25.334354400634766,
28.45041847229004,
64.12484741210938,
84.99981689453125,
42.53057098388672,
65.03406524658203,
-53.41304016113281,
-21.89712142944336,
-24.04874038696289,
-38.455379486083984,
-3.3787338733673096,
59.45515441894531,
13.899031639099121,
-95.33364105... |
[H:6]/[C:1](=[N:11]/[N:10]([H:4])[H:5])/[O:12][C:2]([H:7])([H:8])[C:3](=[O:14])[O:13][H:9] | [
1.5169130563735962,
-1.0287469625473022,
-0.38977301120758057,
-0.661080002784729,
-0.770251989364624,
0.7062299847602844,
-1.4452799558639526,
0.22642600536346436,
-0.0896340012550354,
1.9590270519256592,
1.4449750185012817,
1.5723609924316406,
1.9339699745178223,
2.178347110748291,
-0.... | [
-284288.1875
] | [
22.68498992919922,
-28.1190242767334,
-11.818608283996582,
45.84534454345703,
19.32267189025879,
-11.679885864257812,
-115.0782470703125,
-22.027488708496094,
21.77443504333496,
-37.41584014892578,
-24.1405029296875,
-98.20174407958984,
-8.193748474121094,
-43.706016540527344,
12.5810050... |
[H+:5].[H+:6].[H+:9].[H:4]/[C-:1]=[C:2](/[N:10]([H:7])[O:13]/[C:3](=[N:11]\[O-:14])/[H:8])\[O-:12] | [
2.2046329975128174,
1.0009340047836304,
-0.1425269991159439,
1.364320993423462,
-0.2815220057964325,
0.16300399601459503,
-1.3170900344848633,
-0.9211699962615967,
-0.2609249949455261,
3.327820062637329,
0.6300410032272339,
0.020656999200582504,
2.128730058670044,
1.362475037574768,
-1.4... | [
-284145.75
] | [
11.027971267700195,
48.077552795410156,
-24.649045944213867,
-70.73204803466797,
31.28835105895996,
-77.20833587646484,
-15.51906967163086,
-26.640247344970703,
-7.977479457855225,
-53.33910369873047,
38.40998077392578,
-1.5837624073028564,
-0.28312069177627563,
-34.41547393798828,
100.2... |
[H+:4].[H+:5].[H:6][C:2]1([O:12][C:1](=[N:11][N-2:10])[O:14][C:3]([O:13]1)([H:8])[H:9])[H:7] | [
0.6401320099830627,
-0.29521799087524414,
-0.1819230020046234,
-1.7277419567108154,
-0.8939930200576782,
0.20798799395561218,
-1.0970410108566284,
1.1442190408706665,
0.3190999925136566,
3.0409579277038574,
0.8499590158462524,
-1.3088710308074951,
3.712820053100586,
-0.49833598732948303,
... | [
-284164.96875
] | [
-21.552906036376953,
-8.967911720275879,
37.16069793701172,
15.526188850402832,
-64.27964782714844,
1.145863652229309,
-11.52253246307373,
103.49960327148438,
-65.14431762695312,
-10.576516151428223,
-44.26363754272461,
96.25869750976562,
-50.08148956298828,
86.76051330566406,
-70.124389... |
[H:9][C:3](=[O:14])[O:13]/[C:1](=[N:11]/[N:10]([H:4])[H:5])/[C:2]([H:6])([H:7])[O:12][H:8] | [
-0.5150910019874573,
-0.24560900032520294,
-0.23101699352264404,
-0.27629101276397705,
1.274610996246338,
0.04421500116586685,
1.7327159643173218,
-0.9109119772911072,
-0.047894999384880066,
-3.44075608253479,
-0.7684209942817688,
0.5552089810371399,
-2.3340349197387695,
0.4041349887847900... | [
-284308.8125
] | [
70.26126861572266,
51.35771560668945,
-14.854195594787598,
-67.790771484375,
2.405550718307495,
21.18462371826172,
4.68669319152832,
-87.25338745117188,
-107.66874694824219,
14.746942520141602,
1.612159252166748,
-1.0812684297561646,
-23.119192123413086,
0.44676637649536133,
-0.354444265... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N:11]([H:6])/[C:1](=[N:10]\[O:12][H:4])/[H:5] | [
1.730515956878662,
-0.6053619980812073,
-0.6548259854316711,
-1.6792960166931152,
-0.8735830187797546,
0.2700519859790802,
-2.18619704246521,
0.4786069989204407,
-0.2815209925174713,
0.6630539894104004,
1.4921269416809082,
0.2820729911327362,
2.2863330841064453,
-1.1744619607925415,
-1.3... | [
-284240.9375
] | [
-31.285776138305664,
38.93690872192383,
67.91390228271484,
16.741329193115234,
46.070167541503906,
-3.315173864364624,
42.92831802368164,
-25.81804656982422,
9.293317794799805,
-8.667623519897461,
1.302690863609314,
7.754136085510254,
-2.5670344829559326,
4.839441299438477,
6.00045013427... |
[H:5]/[C:1](=[N:10]/[H:4])/[N:11]([H:6])[O:12][C:2]([H:7])([H:8])[O:13][C:3](=[O:14])[H:9] | [
2.1877710819244385,
-0.18892399966716766,
-0.08648499846458435,
-0.7141159772872925,
-1.0634160041809082,
-0.5021269917488098,
-2.154937982559204,
0.7336300015449524,
0.006023999769240618,
2.740356922149658,
1.6455739736557007,
-0.15773999691009521,
2.3753530979156494,
-1.2292879819869995,... | [
-284305.8125
] | [
-31.90906524658203,
-41.87856674194336,
4.277687072753906,
4.215783596038818,
-0.2317829579114914,
0.2070692628622055,
12.352426528930664,
16.27601432800293,
-3.2414157390594482,
-6.010100364685059,
-1.2997345924377441,
0.771354079246521,
2.380845308303833,
-3.1652801036834717,
-1.764661... |
[H:5][C:1]1([C:2]([N:11]([C:3](=[O:14])[N:10]1[O:12][H:4])[O:13][H:9])([H:7])[H:8])[H:6] | [
0.6366379857063293,
1.5118509531021118,
0.332379013299942,
-0.9030349850654602,
1.4134039878845215,
-0.3271870017051697,
0.1258849948644638,
-0.633342981338501,
0.059794001281261444,
2.5072150230407715,
-0.5337470173835754,
-0.7130799889564514,
1.205886960029602,
2.268702983856201,
-0.08... | [
-284199.96875
] | [
-122.54499816894531,
-2.149869918823242,
36.52370834350586,
1.488533854484558,
26.98271942138672,
92.26656341552734,
-82.54000091552734,
102.12791442871094,
-30.217681884765625,
76.4568099975586,
-44.4901123046875,
-155.91773986816406,
21.687623977661133,
49.63721466064453,
6.52438831329... |
[H+:4].[H:5][C-:1]([H:6])[C:2]1([O:12][N:10]([C:3](=[O:13])[N:11]([O:14]1)[H:9])[H:8])[H:7] | [
2.309931993484497,
-0.3142299950122833,
0.8132150173187256,
1.3636380434036255,
0.2020529955625534,
-0.38707199692726135,
-1.3629109859466553,
-0.14187900722026825,
0.197626993060112,
2.2923920154571533,
-1.7144839763641357,
0.24932600557804108,
3.3814079761505127,
0.2474289983510971,
0.... | [
-284198.21875
] | [
-22.70209503173828,
-59.718101501464844,
4.439225196838379,
28.75426483154297,
29.12606430053711,
88.40592956542969,
-103.1126937866211,
82.54586029052734,
-8.695895195007324,
20.844642639160156,
99.17217254638672,
45.045326232910156,
-64.44403839111328,
-39.38299560546875,
-4.8521165847... |
[H:9][C:3](=[O:14])[N:11]([C:2]([H:6])([H:7])[C:1](=[O:12])[N:10]([H:4])[H:5])[O:13][H:8] | [
-1.6157770156860352,
-0.16535399854183197,
0.011571000330150127,
-0.4772700071334839,
0.8374099731445312,
0.39907601475715637,
1.426622986793518,
-0.8121690154075623,
0.15734900534152985,
-3.608625888824463,
-0.3295210003852844,
-0.2889289855957031,
-3.111804962158203,
1.2695749998092651,
... | [
-284319.375
] | [
20.97256851196289,
-30.450931549072266,
-2.467810869216919,
-17.69365882873535,
-29.681215286254883,
29.992935180664062,
42.2967643737793,
12.269222259521484,
-32.50554275512695,
-26.307262420654297,
-42.94712829589844,
-10.025350570678711,
22.443010330200195,
-59.212799072265625,
33.310... |
[H:6][C:1]([H:7])(/[C:2](=[N:11]/[O:12][H:8])/[C:3](=[O:14])[O:13][H:9])[N:10]([H:4])[H:5] | [
-1.3156869411468506,
-1.0259870290756226,
-0.05747700110077858,
-0.21519500017166138,
0.011916999705135822,
0.004846000112593174,
1.2210400104522705,
-0.346343994140625,
-0.08268699795007706,
-2.9715030193328857,
-0.04353100061416626,
1.1277719736099243,
-3.4061319828033447,
-1.20647704601... | [
-284248.71875
] | [
77.0343246459961,
-40.266483306884766,
1.0915186405181885,
-29.353158950805664,
2.463636875152588,
-36.08989334106445,
123.14301300048828,
37.65478515625,
63.85442352294922,
44.903350830078125,
-36.13461685180664,
-99.1649169921875,
70.19215393066406,
73.08355712890625,
34.56621170043945... |
[H:8]/[C:2](=[N:11]/[O:13][C:3](=[O:14])[H:9])/[N:10]([C:1]([H:4])([H:5])[H:6])[O:12][H:7] | [
-2.9987339973449707,
-0.3422119915485382,
0.07598499953746796,
-0.6506410241127014,
-0.9425190091133118,
-0.06197600066661835,
2.4786150455474854,
0.47106799483299255,
-0.07042299956083298,
-3.3393919467926025,
-1.173557996749878,
-0.4938969910144806,
-3.664788007736206,
0.5083910226821899... | [
-284269.46875
] | [
5.763930797576904,
32.13206100463867,
-5.742240905761719,
-3.919611692428589,
36.24650955200195,
8.572580337524414,
-14.952364921569824,
-12.763937950134277,
19.27880859375,
0.7380028367042542,
-17.243223190307617,
-14.564120292663574,
13.462821960449219,
-13.266546249389648,
11.54506683... |
[H:4][C:1]([H:5])([H:6])[O:12][N:10]=[C:2]([C:3](=[O:14])[O:13][H:9])[N:11]([H:7])[H:8] | [
-2.9808719158172607,
-0.46405699849128723,
0.13993999361991882,
0.2577739953994751,
0.3667680025100708,
0.04906700178980827,
1.656101942062378,
-0.28002798557281494,
0.048868998885154724,
-3.0298221111297607,
-1.4242470264434814,
-0.4551120102405548,
-2.898952007293701,
-0.633957028388977,... | [
-284321.21875
] | [
6.601494312286377,
-3.4221384525299072,
31.200794219970703,
21.403059005737305,
25.863542556762695,
5.592410087585449,
-38.488468170166016,
-5.022415637969971,
-0.6904739737510681,
0.515896201133728,
23.837894439697266,
17.552576065063477,
-15.177577018737793,
-2.2682526111602783,
-45.99... |
[H:6]/[C:1](=[N:11]/[N:10]([H:4])[H:5])/[O:12][C:2]([H:7])([H:8])[C:3](=[O:14])[O:13][H:9] | [
1.4825910329818726,
-0.9390940070152283,
-0.5120000243186951,
-0.6605859994888306,
-0.7313600182533264,
0.8259739875793457,
-1.547137975692749,
0.22292999923229218,
-0.00750399986281991,
1.6142669916152954,
0.6995289921760559,
1.3057130575180054,
2.328562021255493,
1.905987024307251,
0.4... | [
-284316.875
] | [
37.54814529418945,
36.025146484375,
-27.465356826782227,
7.621870517730713,
-6.988038539886475,
-34.11656188964844,
38.60108184814453,
21.09162712097168,
6.579054832458496,
-4.796822547912598,
12.722612380981445,
23.31466293334961,
-17.28897476196289,
-14.381136894226074,
-0.046890921890... |
[H:4][C:1](=[N:10][O:12][C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9])[H:5] | [
-1.7965329885482788,
1.6735789775848389,
0.1134679988026619,
-0.8359040021896362,
-1.4582480192184448,
0.008616000413894653,
1.4098620414733887,
0.5653190016746521,
-0.42561599612236023,
-1.9439159631729126,
2.648789882659912,
0.6211069822311401,
-2.3624610900878906,
1.7265180349349976,
... | [
-284214.84375
] | [
-26.824172973632812,
-16.024904251098633,
-37.54115295410156,
46.1180419921875,
-183.9202423095703,
102.08422088623047,
70.8387680053711,
-16.551305770874023,
74.43953704833984,
25.642799377441406,
-29.475696563720703,
15.277159690856934,
12.24191951751709,
-8.350198745727539,
8.58625698... |
[H:8][C:3]1([O:14]/[C:2](=[N:10]\[O:12][C:1]([H:4])([H:5])[H:6])/[N:11]([O:13]1)[H:7])[H:9] | [
-3.1528170108795166,
0.10931699723005295,
0.14079399406909943,
0.16891899704933167,
-0.321958988904953,
0.1309320032596588,
1.9703600406646729,
0.9397249817848206,
0.10164599865674973,
-3.0414600372314453,
0.25557300448417664,
1.2040040493011475,
-3.7826321125030518,
0.9140539765357971,
... | [
-284240.40625
] | [
12.533438682556152,
37.628719329833984,
15.138903617858887,
-47.74701690673828,
60.816715240478516,
-27.568737030029297,
66.80915069580078,
23.71005630493164,
-22.537504196166992,
-3.0203323364257812,
0.06581899523735046,
12.265849113464355,
5.725943088531494,
5.027838706970215,
-7.00624... |
[H:7][C@@:2]([C:1](=[N:11][H:6])[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
1.331684947013855,
0.13348600268363953,
-0.05892699956893921,
-0.21332399547100067,
0.4011389911174774,
0.45590901374816895,
-1.051758050918579,
-0.5604469776153564,
-0.2614859938621521,
2.860995054244995,
-0.847104012966156,
0.2562650144100189,
1.5400550365447998,
-1.7511780261993408,
0... | [
-284310.15625
] | [
-72.73065948486328,
33.22727966308594,
27.68283462524414,
94.08920288085938,
-101.37442016601562,
54.02904510498047,
-25.81595802307129,
-46.77989196777344,
71.064453125,
89.1801528930664,
-9.990152359008789,
-27.079132080078125,
-0.09717684984207153,
9.589812278747559,
7.31826114654541,... |
[H+:8].[H:5][C:1]([H:6])([C:2](=[O:14])[O:13][H:7])[N:10](/[C-:3]=[N:11]\[H:9])[O:12][H:4] | [
0.5127570033073425,
-0.6556310057640076,
0.5723109841346741,
1.7676990032196045,
-0.12616600096225739,
-0.05378999933600426,
-1.9075709581375122,
-0.8384820222854614,
-0.12713299691677094,
-1.6703180074691772,
1.1706379652023315,
1.3640040159225464,
0.33978599309921265,
-1.733847975730896,... | [
-284254.875
] | [
-47.70762252807617,
-5.144593238830566,
32.27309036254883,
-1.5463106632232666,
-6.3297858238220215,
-23.11773109436035,
-63.012935638427734,
34.98289489746094,
1.089682936668396,
74.15354919433594,
9.229390144348145,
-80.75811004638672,
23.231603622436523,
16.138545989990234,
11.8550052... |
[H+:9].[H:8][C:3](=[O:13])[C:2]([H:6])([H:7])/[C:1](=[N:11]/[O-:14])/[N:10]([H:5])[O:12][H:4] | [
0.4339030086994171,
-0.34310299158096313,
0.2535549998283386,
-0.8972110152244568,
-0.9939990043640137,
0.5722740292549133,
-2.1325929164886475,
-0.6213729977607727,
-0.18903200328350067,
1.8567219972610474,
1.816283941268921,
-0.1476610004901886,
-0.8170310258865356,
1.1599860191345215,
... | [
-284172.1875
] | [
-60.33101272583008,
60.908424377441406,
14.49548625946045,
46.12389373779297,
-16.058244705200195,
-11.505573272705078,
-112.3248291015625,
-15.362349510192871,
-52.89999008178711,
-89.7989730834961,
5.325486660003662,
13.400644302368164,
-34.96174621582031,
19.427717208862305,
-12.09410... |
[H+:8].[H+:9].[H:6][C:2]([H:7])([C:1](=[O:12])[N:10]([H:4])[H:5])[N:11]([C-:3]=[O:14])[O-:13] | [
1.1769180297851562,
-0.00394000019878149,
-0.03166700154542923,
0.08438800275325775,
-0.19711600244045258,
0.9066129922866821,
-1.693572998046875,
-0.4880659878253937,
-0.44016000628471375,
2.2693519592285156,
-1.857213020324707,
0.6936110258102417,
3.094089984893799,
-0.7543830275535583,
... | [
-284209.75
] | [
138.0127410888672,
15.52436351776123,
-43.47254943847656,
-7.894102096557617,
-2.8582756519317627,
74.88129425048828,
2.9515440464019775,
94.2889633178711,
-94.25433349609375,
-14.110146522521973,
52.55704879760742,
-59.288917541503906,
-37.910675048828125,
-23.0574893951416,
18.73099708... |
[H:9][C:3](=[O:14])[O:13][N:11]=[C:2]([C:1]([H:4])([H:5])[H:6])[N:10]([H:7])[O:12][H:8] | [
-2.247390031814575,
-1.4420889616012573,
0.17819499969482422,
-1.1197290420532227,
-0.4401549994945526,
-0.006147000007331371,
2.2486929893493652,
0.1991879940032959,
-0.07057099789381027,
-2.8042430877685547,
-1.4498989582061768,
1.1178280115127563,
-2.0076310634613037,
-2.601588964462280... | [
-284237.5625
] | [
-7.790248870849609,
-17.150001525878906,
-74.3613510131836,
36.051170349121094,
-48.958988189697266,
15.949990272521973,
-26.07472801208496,
-135.36944580078125,
9.107597351074219,
0.5844473242759705,
17.017274856567383,
-6.038035869598389,
-1.4889987707138062,
69.02397155761719,
2.76932... |
[H:4][C:1]([H:5])([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14] | [
1.0310200452804565,
1.385558009147644,
-0.818219006061554,
-0.5553119778633118,
0.5136169791221619,
0.9622099995613098,
-1.5755079984664917,
-0.21064800024032593,
-0.01897599920630455,
1.3396919965744019,
0.7319530248641968,
-1.6525750160217285,
0.024810999631881714,
1.8324869871139526,
... | [
-284292.9375
] | [
-6.719103813171387,
17.896888732910156,
-14.923888206481934,
-8.316181182861328,
-4.990451812744141,
20.60382080078125,
-6.082935810089111,
24.345443725585938,
34.031917572021484,
3.3112001419067383,
10.841814994812012,
4.878301620483398,
28.672006607055664,
-4.418736934661865,
3.3526244... |
[H+:6].[H+:9].[H:4][C-:1]([H:5])[O:12][C:2](=[O:13])[N:10]([H:7])/[C:3](=[N:11]\[H:8])/[O-:14] | [
-3.0473670959472656,
-0.09690400213003159,
0.19064399600028992,
-0.801688015460968,
0.10863800346851349,
-0.22508500516414642,
1.7828840017318726,
-0.23312200605869293,
0.05868000164628029,
-3.0885589122772217,
0.7316150069236755,
1.0339399576187134,
-3.357836961746216,
0.086217001080513,
... | [
-284194.90625
] | [
-115.21316528320312,
-20.293636322021484,
13.534202575683594,
35.93038558959961,
56.36538314819336,
28.101966857910156,
60.89282989501953,
-8.315983772277832,
-5.06010103225708,
16.935935974121094,
-27.024677276611328,
-56.63508224487305,
-14.622495651245117,
12.530294418334961,
73.25311... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:12])[O:13][N:10]([H:7])[C:3](=[O:14])[N:11]([H:8])[H:9] | [
2.465285062789917,
-0.21005000174045563,
-0.35555699467658997,
1.1541069746017456,
-0.08845700323581696,
0.35364100337028503,
-1.1205600500106812,
0.05127299949526787,
-0.4549129903316498,
2.6489779949188232,
0.870419979095459,
-0.7602329850196838,
3.2295000553131104,
-0.7893069982528687,
... | [
-284252.5
] | [
20.436079025268555,
69.04730224609375,
60.0595703125,
34.028438568115234,
-22.074874877929688,
33.216861724853516,
-124.31470489501953,
-169.52134704589844,
52.0101432800293,
13.630512237548828,
-53.61175537109375,
18.677871704101562,
-8.298514366149902,
25.89645004272461,
-2.46377325057... |
[H:6][C:2]([H:7])([C:1](=[N:11][O:14][H:9])[N:10]([H:4])[H:5])[C:3](=[O:13])[O:12][H:8] | [
-0.7232789993286133,
-0.09283199906349182,
0.28035101294517517,
0.5242400169372559,
-0.8454300165176392,
0.9016259908676147,
1.5686750411987305,
0.08767099678516388,
0.04447399824857712,
-1.7298460006713867,
1.7545020580291748,
-0.5227069854736328,
-0.12198899686336517,
1.7495059967041016,... | [
-284240.84375
] | [
-23.17972755432129,
-123.89173126220703,
18.073699951171875,
6.636803150177002,
129.93603515625,
5.66899299621582,
47.50772476196289,
-91.99677276611328,
-8.572903633117676,
62.64348220825195,
-71.6104736328125,
65.11986541748047,
-94.9789810180664,
-39.045623779296875,
-52.7481613159179... |
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[O:13]/[C:2](=[N:10]/[O:12][C:1]([H:4])([H:5])[H:6])/[H:7] | [
-3.394649028778076,
0.7056729793548584,
0.0614980012178421,
-0.4282599985599518,
-0.9032869935035706,
-0.16831600666046143,
1.294273018836975,
0.6940590143203735,
-0.373306006193161,
-3.395508050918579,
1.1827960014343262,
1.128594994544983,
-2.705604076385498,
1.5413440465927124,
-0.597... | [
-284213.75
] | [
18.344316482543945,
41.39923858642578,
-24.48831558227539,
-21.77957534790039,
-23.890287399291992,
14.737075805664062,
100.65074157714844,
-45.7464599609375,
51.58356475830078,
-19.158536911010742,
-20.784568786621094,
-44.790897369384766,
-55.881309509277344,
-53.37559127807617,
33.377... |
[H+:4].[H:9][C-:3]([O-:14])[O:13][C:1](=[N+:11]=[N:10][H:5])[C:2]([H:6])([H:7])[O:12][H:8] | [
-0.2169560045003891,
0.22071599960327148,
-0.3348509967327118,
-0.9462649822235107,
-1.0193630456924438,
0.03396100178360939,
1.7634780406951904,
-0.6724209785461426,
-0.14854200184345245,
-0.46154600381851196,
3.3294529914855957,
0.8575419783592224,
0.660851001739502,
2.2601850032806396,
... | [
-284204.25
] | [
-29.187633514404297,
-34.434913635253906,
16.565624237060547,
-22.21379280090332,
-126.10717010498047,
46.91288375854492,
91.05764770507812,
-103.87787628173828,
-9.704727172851562,
66.57947540283203,
-93.12972259521484,
-74.03855895996094,
20.13152503967285,
48.712623596191406,
-23.0498... |
[H:7][C:3]([H:8])([C:2](=[O:13])[O:12]/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])[O:14][H:9] | [
1.4578330516815186,
-0.35336801409721375,
-0.018216999247670174,
-0.6858170032501221,
0.6439480185508728,
-0.13226200640201569,
-2.1628189086914062,
0.19776099920272827,
0.07609499990940094,
1.6494139432907104,
0.4273679852485657,
1.9210779666900635,
3.1149649620056152,
0.2169339954853058,... | [
-284350.375
] | [
23.933408737182617,
5.177163124084473,
-24.014381408691406,
-32.702293395996094,
19.56693458557129,
-21.135366439819336,
22.209260940551758,
27.159732818603516,
33.7036018371582,
2.738084554672241,
-4.609678745269775,
-14.284163475036621,
-17.571510314941406,
3.322206974029541,
5.8430857... |
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[C:1](=[O:12])[N:11]([H:6])[N:10]([H:4])[H:5] | [
-0.8920829892158508,
0.5733929872512817,
-0.19540700316429138,
0.468299001455307,
1.2247979640960693,
-0.35539498925209045,
1.9894410371780396,
-0.4167270064353943,
0.455159991979599,
-2.817591905593872,
-1.2218539714813232,
-0.17481300234794617,
-2.1760480403900146,
-1.0162819623947144,
... | [
-284294.9375
] | [
-2.1737618446350098,
61.82388687133789,
-34.013248443603516,
16.42181968688965,
-61.28277587890625,
-19.90289306640625,
11.97696590423584,
-31.03426742553711,
-8.69643783569336,
38.5950927734375,
-9.581899642944336,
-15.004780769348145,
21.89352798461914,
6.546181678771973,
25.7459011077... |
[H:7][C@:2]([C:1](=[N:11][H:6])[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
-1.1316089630126953,
-0.3446440100669861,
-0.07466000318527222,
-0.03376799821853638,
0.4591839909553528,
0.5617600083351135,
1.330942988395691,
-0.0008570000063627958,
-0.05814399942755699,
-2.509704113006592,
1.1214029788970947,
-0.3249160051345825,
-2.7579801082611084,
-0.72149097919464... | [
-284330.53125
] | [
0.971868097782135,
7.325664520263672,
46.59907531738281,
24.408592224121094,
15.064153671264648,
23.85511589050293,
-38.644386291503906,
-1.5641227960586548,
29.819059371948242,
-8.115504264831543,
15.786628723144531,
-12.691967010498047,
-15.49088191986084,
68.72736358642578,
27.0141086... |
[H+:4].[H+:5].[H+:6].[H+:9].[H:7][C+:3]([H:8])[N-:10][O:13][C+:2]([N-:11][O-:14])[O:12][C-3:1] | [
-2.7270009517669678,
-0.46136200428009033,
0.28194400668144226,
-0.5163050293922424,
-0.13354900479316711,
-0.06537599861621857,
3.0960071086883545,
-0.4416410028934479,
-0.03907100111246109,
-2.669286012649536,
-1.1581029891967773,
1.8980940580368042,
-2.709045886993408,
1.288054943084716... | [
-283948.40625
] | [
-68.41867065429688,
-35.92469787597656,
15.905023574829102,
-30.959365844726562,
-15.320992469787598,
-60.853187561035156,
-100.45355224609375,
-11.64313793182373,
64.84025573730469,
-13.99756908416748,
38.73402786254883,
-87.19195556640625,
-0.01831737719476223,
-114.52185821533203,
-9.... |
[H:9][C:3](=[O:14])[N:11]([H:8])[N:10]([H:7])[C:2]([H:5])([H:6])[C:1](=[O:13])[O:12][H:4] | [
-1.5315159559249878,
-0.2788369953632355,
0.06292100250720978,
-0.9739159941673279,
1.1214220523834229,
-0.22473600506782532,
2.081231117248535,
-0.22603000700473785,
0.5032719969749451,
0.02669999934732914,
-0.9182509779930115,
-0.6254299879074097,
-1.0521780252456665,
1.7498539686203003,... | [
-284344.75
] | [
-45.291656494140625,
10.66663932800293,
10.00452709197998,
-9.478229522705078,
-6.992066860198975,
11.957565307617188,
-2.8035974502563477,
-18.105993270874023,
-14.002610206604004,
21.09067153930664,
-9.843926429748535,
-17.92756462097168,
-2.9144387245178223,
-6.087401390075684,
3.3463... |
[H+:6].[H:7]/[C:1](=[C:2](\[C:3](=[O:14])[O:13][H:9])/[N-:11][O:12][H:8])/[N:10]([H:4])[H:5] | [
1.417037010192871,
-0.9003109931945801,
0.13275499641895294,
0.15332600474357605,
0.16013599932193756,
-0.05384200066328049,
-1.1616159677505493,
-0.5048850178718567,
-0.022623000666499138,
2.741931915283203,
0.741549015045166,
-0.4839699864387512,
3.3525900840759277,
-0.8697249889373779,
... | [
-284247.6875
] | [
-43.08377456665039,
4.458059787750244,
66.4570541381836,
39.858177185058594,
-110.97083282470703,
20.86283302307129,
-89.52010345458984,
-22.719358444213867,
-0.3059951961040497,
-20.450654983520508,
-6.484466552734375,
-5.433373928070068,
-35.83260726928711,
61.540313720703125,
34.24018... |
[H+:4].[H:8][C:3]1([C:2]([O:13][N:11](/[C:1](=[N:10]\[O-:12])/[O:14]1)[H:5])([H:6])[H:7])[H:9] | [
0.5799310207366943,
-0.4282180070877075,
-0.06137099862098694,
-2.0669870376586914,
0.511942982673645,
-0.21274100244045258,
-1.6863240003585815,
-0.8441439867019653,
0.3431150019168854,
3.6370670795440674,
0.4405530095100403,
-0.8595589995384216,
0.8869079947471619,
1.5724860429763794,
... | [
-284185.1875
] | [
-47.47024154663086,
2.829387903213501,
12.882241249084473,
-8.728400230407715,
6.815783977508545,
-29.342594146728516,
-22.850696563720703,
17.86117935180664,
71.37147521972656,
-99.61954498291016,
-19.747154235839844,
84.84257507324219,
-6.60236120223999,
-40.04713439941406,
-4.66497707... |
[H:9][C:3](=[O:14])[C@@:2]([H:7])([C:1](=[N:11][O:12][H:6])[N:10]([H:4])[H:5])[O:13][H:8] | [
0.6854689717292786,
0.5845410227775574,
-0.16416099667549133,
-0.3833700120449066,
-0.17790700495243073,
0.4853070080280304,
-1.2197250127792358,
-0.9682999849319458,
-0.4891259968280792,
1.078935980796814,
2.321382999420166,
-1.2133760452270508,
-0.4852539896965027,
2.291121006011963,
-... | [
-284295.65625
] | [
76.19699096679688,
-49.90083694458008,
-7.166784763336182,
-14.363656044006348,
-0.25594642758369446,
27.72646713256836,
6.13576078414917,
-12.401347160339355,
-25.527915954589844,
-38.89425277709961,
-20.214853286743164,
32.65372085571289,
13.470280647277832,
-9.751581192016602,
-3.6368... |
[H+:5].[H:4][C-:1]([H:6])[C:2]1([O:12][N:10]([C:3](=[O:13])[N:11]([O:14]1)[H:9])[H:8])[H:7] | [
-1.7460689544677734,
-0.6250090003013611,
1.083413004875183,
-1.3737119436264038,
0.20950500667095184,
-0.14951500296592712,
1.2402900457382202,
-0.02010500058531761,
0.0798259973526001,
-2.4844601154327393,
-1.2627350091934204,
0.5444300174713135,
-2.1794090270996094,
0.28103598952293396,... | [
-284220.71875
] | [
-39.07315444946289,
62.989662170410156,
40.999176025390625,
2.338184118270874,
-103.873291015625,
-62.59246826171875,
112.66622161865234,
-73.77413177490234,
47.49808120727539,
-4.420245170593262,
7.211963176727295,
32.664249420166016,
15.36655330657959,
-71.20767974853516,
-63.254432678... |
[H+:4].[H:9][C:3]1=[N:11][O:14][C@@:2]([O:13][N:10]1[H:8])([H:7])[C:1]([H:5])([H:6])[O-:12] | [
-1.7244219779968262,
-0.57259601354599,
-0.07695099711418152,
-0.3757689893245697,
-0.23938100039958954,
0.2977229952812195,
2.0446341037750244,
0.4444040060043335,
0.17125500738620758,
-3.0369389057159424,
0.9635369777679443,
-0.8640620112419128,
-2.2467238903045654,
-1.4186110496520996,
... | [
-284174.09375
] | [
-73.5557861328125,
-72.07791137695312,
-29.100927352905273,
46.36683654785156,
42.88529968261719,
65.20818328857422,
12.993775367736816,
-17.177608489990234,
0.5991313457489014,
29.80033302307129,
-62.48085403442383,
122.4359130859375,
54.342369079589844,
12.904179573059082,
-42.71974563... |
[H+:4].[H:9][C:3]1=[N:11][O:14][C@:2]([O:13][N:10]1[H:8])([H:7])[C:1]([H:5])([H:6])[O-:12] | [
1.1378459930419922,
-0.26725199818611145,
-0.6803749799728394,
0.4477980136871338,
-0.10188300162553787,
0.7579119801521301,
-1.5898640155792236,
0.3918069899082184,
-0.621291995048523,
2.972620964050293,
1.0473639965057373,
-0.5449339747428894,
0.6460009813308716,
0.536745011806488,
-1.... | [
-284179.03125
] | [
79.54141998291016,
40.810916900634766,
22.681907653808594,
12.556331634521484,
-158.54104614257812,
-110.91929626464844,
-50.12739181518555,
-26.363529205322266,
-25.372615814208984,
-23.773923873901367,
-130.4658203125,
33.73649978637695,
47.086517333984375,
-47.78169631958008,
46.18240... |
[H:7][C:3](=[N:10][O:13]/[C:2](=[N:11]\[O:14][H:9])/[O:12][C:1]([H:4])([H:5])[H:6])[H:8] | [
2.6496429443359375,
-0.7694630026817322,
-0.2032099962234497,
0.49634501338005066,
-0.0015040000434964895,
0.24153800308704376,
-2.89365291595459,
-0.693763017654419,
-0.14558500051498413,
2.7019340991973877,
-0.007957999594509602,
-1.0994939804077148,
3.1547229290008545,
-0.25141099095344... | [
-284230.5625
] | [
56.140968322753906,
68.56546783447266,
-2.050776720046997,
-59.479061126708984,
4.087660312652588,
-16.487764358520508,
-33.01615524291992,
-8.376736640930176,
-19.897441864013672,
6.320230484008789,
-34.29397201538086,
39.87907791137695,
-25.357290267944336,
-22.242700576782227,
-49.116... |
[H:7][C:3](=[N:10][N:11]([H:8])[H:9])[O:14][C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6] | [
-3.225459098815918,
-0.27761200070381165,
0.1498740017414093,
-1.06843900680542,
0.12707699835300446,
0.028015000745654106,
1.4579010009765625,
0.36239299178123474,
-0.32383298873901367,
-3.3116140365600586,
-0.1835249960422516,
1.2454169988632202,
-3.51230788230896,
0.6093609929084778,
... | [
-284267.8125
] | [
-75.73091888427734,
-28.407381057739258,
-34.01648712158203,
142.78076171875,
147.00308227539062,
-41.36834716796875,
-30.23679542541504,
-31.793561935424805,
19.858779907226562,
-21.03754234313965,
5.695497035980225,
-16.668088912963867,
23.437101364135742,
-8.897716522216797,
26.544036... |
[H:6][C:2]([H:7])(/[C:1](=[N:11]\[N:10]([H:4])[H:5])/[C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
0.023970000445842743,
-0.12054499983787537,
0.21814900636672974,
0.8188610076904297,
1.0889849662780762,
0.6516079902648926,
-1.4725199937820435,
-0.18047499656677246,
0.016256999224424362,
2.3297228813171387,
-2.2200839519500732,
-0.2587360143661499,
2.3346009254455566,
-1.076053977012634... | [
-284325.71875
] | [
20.503307342529297,
-19.625934600830078,
-7.78536319732666,
-16.44841766357422,
40.633880615234375,
-15.327725410461426,
-3.8194844722747803,
10.252286911010742,
-3.660630702972412,
-14.669842720031738,
-5.225509166717529,
-11.552213668823242,
-2.1738827228546143,
12.75680923461914,
2.37... |
[H:9][C:3](=[O:14])[N:11]([C:2]([H:6])([H:7])[C:1](=[O:12])[N:10]([H:4])[H:5])[O:13][H:8] | [
-1.583956003189087,
-0.23792700469493866,
0.2682180106639862,
-0.40116000175476074,
0.7305949926376343,
0.6233029961585999,
1.6090689897537231,
-0.7376769781112671,
0.04207099974155426,
-3.438460111618042,
-0.18203699588775635,
-1.008180022239685,
-3.0887610912323,
1.3862279653549194,
-0... | [
-284246.84375
] | [
-51.50630569458008,
-76.18136596679688,
-96.5135269165039,
-82.83030700683594,
-35.08716583251953,
-1.2141491174697876,
-64.64443969726562,
-33.653282165527344,
13.578912734985352,
57.96514892578125,
8.075008392333984,
76.41874694824219,
49.43366241455078,
-69.6092758178711,
68.243560791... |
[H+:5].[H:4][C-:1]([H:6])[O:12][N:10]([H:7])/[C:2](=[N:11]\[H:8])/[O:13][C:3](=[O:14])[H:9] | [
2.3402960300445557,
-0.453574001789093,
-0.5582770109176636,
-0.4282520115375519,
0.7986040115356445,
-0.19302600622177124,
-1.2893619537353516,
-1.2511810064315796,
-0.16998499631881714,
2.446608066558838,
-1.7116819620132446,
-0.5630959868431091,
1.3707159757614136,
0.04374400153756142,
... | [
-284212.40625
] | [
-77.41726684570312,
8.683276176452637,
11.847319602966309,
7.021736145019531,
-72.18534851074219,
-27.206771850585938,
-50.93265914916992,
0.9961287975311279,
73.97807312011719,
-4.397209167480469,
91.23184204101562,
-2.355696439743042,
101.07720184326172,
-47.752685546875,
40.8155136108... |
[H+:8].[H:7][C@:2](/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O-:12] | [
1.2859740257263184,
-0.20871199667453766,
-0.08728700131177902,
-0.0000470000013592653,
0.422681987285614,
-0.6832489967346191,
-1.2959599494934082,
-0.20560899376869202,
-0.047508999705314636,
2.757965087890625,
0.05519700050354004,
1.4188719987869263,
1.6954129934310913,
1.41818499565124... | [
-284275.90625
] | [
-30.689626693725586,
9.10944652557373,
-7.758663177490234,
-26.296417236328125,
-28.7291202545166,
-15.352718353271484,
81.3844985961914,
46.05427169799805,
4.200541019439697,
-45.062110900878906,
34.30086135864258,
-32.688690185546875,
10.692497253417969,
51.76718521118164,
14.434745788... |
[H:9][C:3](=[O:14])[N:11]([H:8])[N:10]([H:7])[C:2]([H:5])([H:6])[C:1](=[O:13])[O:12][H:4] | [
-1.704131007194519,
0.20851600170135498,
-0.06983999907970428,
-0.8206700086593628,
-1.1027170419692993,
0.29681000113487244,
2.2700090408325195,
0.2435629963874817,
-0.43082401156425476,
-0.2140199989080429,
1.2224019765853882,
0.31377100944519043,
-0.6716030240058899,
-1.6766619682312012... | [
-284312.5625
] | [
-48.63795471191406,
-95.66030883789062,
-7.322353363037109,
37.453948974609375,
24.992958068847656,
-40.962646484375,
-1.4790959358215332,
23.848876953125,
-33.74803924560547,
-64.12242126464844,
19.329729080200195,
8.928764343261719,
-32.49376678466797,
1.3245335817337036,
18.2408905029... |
[H:9][C:3](=[O:14])[C@@:2]([H:7])(/[C:1](=[N:11]\[O:12][H:6])/[N:10]([H:4])[H:5])[O:13][H:8] | [
0.5878850221633911,
0.5932940244674683,
0.014677000232040882,
-0.3771289885044098,
-0.49507999420166016,
0.611719012260437,
-1.2929199934005737,
-0.99099200963974,
-0.4976469874382019,
0.5374770164489746,
2.4371678829193115,
-0.715149998664856,
-0.9822829961776733,
1.6967300176620483,
-0... | [
-284298.09375
] | [
-8.155405044555664,
-43.73396682739258,
8.326944351196289,
33.17488098144531,
4.308680534362793,
-17.908851623535156,
-10.671568870544434,
-16.80571937561035,
9.27910041809082,
-15.304361343383789,
-3.6028835773468018,
7.712453365325928,
-0.5022414326667786,
-6.6070356369018555,
-6.56345... |
[H:4][C:1]([H:5])([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14] | [
1.050860047340393,
0.9529169797897339,
0.9023290276527405,
-0.4762580096721649,
-1.0754879713058472,
0.24113699793815613,
-1.6167370080947876,
-0.1698019951581955,
-0.099932000041008,
1.528656005859375,
1.7323329448699951,
0.26014500856399536,
-0.05474099889397621,
1.531891942024231,
1.1... | [
-284242.25
] | [
-122.1666030883789,
49.34929656982422,
42.404884338378906,
-35.23187255859375,
54.25094223022461,
2.17679500579834,
-119.09596252441406,
66.43970489501953,
-25.60019874572754,
2.738992929458618,
-27.956707000732422,
22.179914474487305,
72.90309143066406,
-40.506683349609375,
-2.106155633... |
[H:7][C:3](=[N:10][N:11]([H:8])[H:9])[O:14][C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6] | [
-3.140925884246826,
-0.29426199197769165,
0.27135398983955383,
-0.9466649889945984,
0.21754999458789825,
-0.11790099740028381,
1.3841710090637207,
0.3727880120277405,
0.15549899637699127,
-2.6852469444274902,
0.1401209980249405,
1.4154939651489258,
-4.009703159332275,
0.40241900086402893,
... | [
-284227.875
] | [
-63.385292053222656,
-39.700035095214844,
34.72984313964844,
-59.72031784057617,
-19.934303283691406,
-31.396730422973633,
8.379176139831543,
22.039709091186523,
34.92341232299805,
-64.1640625,
-22.22856903076172,
-75.9503402709961,
80.72547912597656,
-33.95882797241211,
47.9480247497558... |
[H:4][C:1]([H:5])([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14] | [
1.3424099683761597,
1.833541989326477,
-0.2957099974155426,
-0.18225300312042236,
0.16430899500846863,
0.9134770035743713,
-1.453050971031189,
0.026492999866604805,
-0.02202799916267395,
1.1910040378570557,
2.388828992843628,
0.7448840141296387,
2.5512919425964355,
1.8132359981536865,
-0... | [
-284261.75
] | [
66.83734130859375,
-37.41836166381836,
107.0445556640625,
4.25024938583374,
-14.973608016967773,
43.11146545410156,
-41.269134521484375,
86.97422790527344,
79.55738830566406,
10.180116653442383,
-24.0301513671875,
-48.1453742980957,
-78.85515594482422,
2.7203102111816406,
-6.282088756561... |
[H:5][C:1]1([C:2]([N:11]([C:3](=[O:14])[N:10]1[O:12][H:4])[O:13][H:9])([H:7])[H:8])[H:6] | [
-0.6935219764709473,
1.5746569633483887,
-0.29109901189804077,
0.8152679800987244,
1.3259769678115845,
-0.12761999666690826,
-0.014894000254571438,
-0.6890699863433838,
-0.05020200088620186,
-2.59586501121521,
-0.200313001871109,
1.1339190006256104,
-1.088197946548462,
2.2613608837127686,
... | [
-284206.46875
] | [
90.48255920410156,
-160.39173889160156,
3.9079396724700928,
60.253173828125,
68.92171478271484,
100.12555694580078,
-65.81200408935547,
-169.7236328125,
-44.82585144042969,
1.5532832145690918,
-18.100177764892578,
-90.4308853149414,
-47.78824996948242,
104.17094421386719,
76.467521667480... |
[H+:5].[H:4][C-:1]([H:6])[O:12]/[C:2](=[N:10]/[N:11]([H:7])[H:8])/[C:3](=[O:14])[O:13][H:9] | [
-2.659717082977295,
-0.19027499854564667,
0.07777799665927887,
-0.27365198731422424,
-0.12524700164794922,
-0.03774400055408478,
1.0722169876098633,
-0.787792980670929,
0.06547799706459045,
-2.9720890522003174,
0.7620750069618225,
-0.5340229868888855,
-2.3593060970306396,
0.069500997662544... | [
-284275.90625
] | [
9.287455558776855,
5.949068546295166,
49.85486602783203,
-21.114721298217773,
143.53518676757812,
1.3505054712295532,
26.97779655456543,
-96.47856140136719,
-27.977285385131836,
14.513025283813477,
-43.46220016479492,
32.541419982910156,
-47.3197021484375,
-11.74131965637207,
-86.7161331... |
[H:4][C:1]([H:5])([H:6])[O:12][N:10]=[C:2]([C:3](=[O:14])[O:13][H:9])[N:11]([H:7])[H:8] | [
-3.191696882247925,
-0.4134939908981323,
0.04663199931383133,
0.17166699469089508,
0.20727400481700897,
0.03442100062966347,
1.5986160039901733,
-0.2980569899082184,
-0.008275000378489494,
-3.408818006515503,
-0.7419819831848145,
1.194627046585083,
-3.9713010787963867,
0.3811599910259247,
... | [
-284276.21875
] | [
-20.463258743286133,
18.230445861816406,
-16.645729064941406,
-4.5965495109558105,
-18.403684616088867,
-20.54065704345703,
41.8056640625,
-123.60369873046875,
30.96895980834961,
-2.489572048187256,
26.78620719909668,
-65.87651824951172,
45.644378662109375,
-56.73918914794922,
67.8978271... |
[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[H:9] | [
1.1089379787445068,
-0.2686940133571625,
-0.19306500256061554,
0.23185500502586365,
-1.2460360527038574,
0.6598650217056274,
-2.2172930240631104,
0.478643000125885,
-0.6986460089683533,
-0.3012160062789917,
2.1613500118255615,
0.9121220111846924,
1.4305330514907837,
1.665464997291565,
-0... | [
-284187.53125
] | [
-50.491722106933594,
16.625062942504883,
26.324033737182617,
9.28139877319336,
-118.32939147949219,
39.68770217895508,
41.870201110839844,
-120.61077117919922,
-16.359630584716797,
91.7105941772461,
-45.435523986816406,
0.7866760492324829,
1.0798311233520508,
-11.096741676330566,
8.62214... |
[H:4][C:1]([H:5])([H:6])[N:10]([C:2](=[O:12])[C:3](=[O:14])[O:13][H:9])[N:11]([H:7])[H:8] | [
-2.411968946456909,
0.25695300102233887,
0.07710199803113937,
-0.04167100042104721,
0.6717889904975891,
-0.14633099734783173,
1.2817670106887817,
0.049644000828266144,
-0.0703589990735054,
-2.2349870204925537,
1.3287550210952759,
0.043476998805999756,
-3.1142590045928955,
-0.12811300158500... | [
-284322.03125
] | [
-32.29376983642578,
0.060795858502388,
27.696407318115234,
-23.599870681762695,
-7.538832187652588,
89.6857681274414,
74.18746185302734,
-44.631256103515625,
-61.48552703857422,
-14.237995147705078,
6.284022808074951,
16.71830177307129,
40.434207916259766,
20.53163719177246,
-31.97522735... |
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[O:14]/[C:3](=[N:11]\[H:9])/[N:10]([H:7])[H:8] | [
3.0163769721984863,
-0.18183399736881256,
0.10777600109577179,
0.7357649803161621,
0.08223699778318405,
0.031543001532554626,
-1.671802043914795,
0.016036000102758408,
-0.06914500147104263,
2.8677170276641846,
0.4481930136680603,
0.9624300003051758,
3.3653080463409424,
0.41142600774765015,... | [
-284348.1875
] | [
34.16613006591797,
-47.327205657958984,
-51.25761413574219,
-3.111823320388794,
-59.58263397216797,
-41.16170120239258,
-32.8554573059082,
13.764690399169922,
7.996562957763672,
14.954779624938965,
0.8404103517532349,
12.892295837402344,
-3.5833852291107178,
-10.986940383911133,
28.32044... |
[H:7][C@:2](/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
1.2764040231704712,
0.3654809892177582,
0.11461500078439713,
0.0035689999349415302,
-0.37526801228523254,
0.6513779759407043,
-1.3139569759368896,
0.03429200127720833,
-0.014518000185489655,
2.743741035461426,
-0.13119900226593018,
-1.3276540040969849,
1.6669059991836548,
-1.45008897781372... | [
-284231.03125
] | [
6.172790050506592,
88.33484649658203,
8.159455299377441,
27.341541290283203,
-22.502445220947266,
-10.403616905212402,
-184.4365692138672,
13.06099796295166,
-10.79727840423584,
-22.308422088623047,
-14.777106285095215,
111.99244689941406,
43.483726501464844,
67.31802368164062,
92.823883... |
[H:7][C@:2]1([O:14]/[C:3](=[N:11]\[H:9])/[N:10]([O:13]1)[H:8])[C:1]([H:5])([H:6])[O:12][H:4] | [
1.6155229806900024,
-0.5801489949226379,
-0.48180899024009705,
0.6483690142631531,
-0.0720050036907196,
0.5291420221328735,
-1.5885820388793945,
-0.1719129979610443,
-0.06717099994421005,
3.593106985092163,
-0.34033700823783875,
-0.6871359944343567,
1.680832028388977,
-1.707368016242981,
... | [
-284282.6875
] | [
45.22247314453125,
-43.06193542480469,
126.82383728027344,
-26.36664581298828,
-77.27545166015625,
44.767215728759766,
59.86909103393555,
39.81700897216797,
-13.309669494628906,
-60.39420700073242,
36.776119232177734,
47.18091583251953,
-4.654526710510254,
35.95229721069336,
-20.54062652... |
[H:9][C:3](=[O:14])[O:13]/[C:1](=[N:11]/[N:10]([H:4])[H:5])/[C:2]([H:6])([H:7])[O:12][H:8] | [
-0.192781001329422,
-0.5243750214576721,
0.3865160048007965,
-0.18947499990463257,
0.9450939893722534,
0.9452049732208252,
2.0372049808502197,
-0.32591500878334045,
-0.08369799703359604,
-3.221532106399536,
-0.9834349751472473,
-0.4796600043773651,
-2.3483059406280518,
0.729324996471405,
... | [
-284258.8125
] | [
45.62933349609375,
25.81943702697754,
-4.1621880531311035,
-93.06780242919922,
-56.0101432800293,
0.005312478169798851,
72.0318374633789,
-23.43351936340332,
58.70755386352539,
69.0422592163086,
4.139294624328613,
-0.7556336522102356,
21.291311264038086,
-120.25206756591797,
27.409475326... |
[H:9][C:3](=[O:14])[O:13][C:2](=[N:11][H:8])[N:10]([H:7])[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.312602996826172,
0.36843299865722656,
0.4354040026664734,
0.8920819759368896,
-0.7176899909973145,
-0.09659100323915482,
0.9070039987564087,
1.5324889421463013,
-0.26453500986099243,
-1.562716007232666,
1.342231035232544,
0.864808976650238,
-2.5574169158935547,
-0.36908701062202454,
1... | [
-284210.1875
] | [
54.276302337646484,
-33.26265335083008,
21.16746711730957,
-2.149021863937378,
-39.74844741821289,
17.31708335876465,
-81.91325378417969,
-2.454928159713745,
57.022186279296875,
-63.092281341552734,
-71.0191421508789,
-41.7194709777832,
10.17910099029541,
50.60617446899414,
-83.747901916... |
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[O:14]/[C:3](=[N:11]/[H:9])/[N:10]([H:7])[H:8] | [
-2.931130886077881,
0.05631500110030174,
0.05648700147867203,
-0.679705023765564,
-0.007009999826550484,
0.026926999911665916,
1.7079750299453735,
-0.18761800229549408,
-0.06805799901485443,
-2.7437310218811035,
1.2803900241851807,
-0.3076789975166321,
-3.7462990283966064,
-0.3518500030040... | [
-284316.875
] | [
-60.69041061401367,
29.268224716186523,
-37.42526626586914,
51.81248092651367,
-71.43396759033203,
-29.62060546875,
-107.93025207519531,
23.089521408081055,
-7.843587398529053,
-6.754181861877441,
-90.30280303955078,
32.296810150146484,
44.78374099731445,
18.34580421447754,
48.7473793029... |
[H+:5].[H+:9].[H:7][C-:2]([H:8])[O:12][N+:11](=[C:1]=[N:10][H:4])[H:6].[C-:3](=[O:14])[O-:13] | [
1.9812979698181152,
0.6439539790153503,
-0.315185010433197,
-0.21396900713443756,
-1.1539560556411743,
0.019917000085115433,
-2.349947929382324,
0.26343101263046265,
-0.24694600701332092,
2.6053290367126465,
-1.1442159414291382,
0.05531499907374382,
1.7895300388336182,
1.641793966293335,
... | [
-284208.46875
] | [
6.672534465789795,
-2.3365180492401123,
-107.72195434570312,
-2.673405170440674,
26.543092727661133,
-33.267208099365234,
39.01356506347656,
99.16073608398438,
-57.68662643432617,
-0.3291056454181671,
41.60678482055664,
-57.50139617919922,
22.709213256835938,
-64.7317123413086,
72.079475... |
[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[O:13][C:1](=[N:10][O:12][H:4])[H:5])[H:9] | [
1.806339979171753,
0.8277419805526733,
-0.2170259952545166,
-0.22113199532032013,
-0.004414000082761049,
0.16279000043869019,
-3.5445001125335693,
-0.23737099766731262,
-0.28567400574684143,
3.2835609912872314,
-1.9109810590744019,
-0.46456798911094666,
2.5995500087738037,
1.47507500648498... | [
-284172.53125
] | [
-42.75410461425781,
-17.397146224975586,
48.60436248779297,
-38.41782760620117,
41.66217803955078,
-45.45513153076172,
58.38868713378906,
25.466415405273438,
0.18543869256973267,
-11.512739181518555,
113.18780517578125,
59.89189529418945,
14.74789810180664,
-0.5338602066040039,
-20.50013... |
[H:6][C:1](=[N:11][N:10]([H:4])[H:5])[O:12][C:2]([H:7])([H:8])[O:13][C:3](=[O:14])[H:9] | [
1.6103860139846802,
-0.7267280220985413,
-0.00015100000018719584,
-0.5507500171661377,
0.08275099843740463,
0.21768100559711456,
-2.921520948410034,
0.046163998544216156,
-0.1672150045633316,
3.8867080211639404,
0.005967000033706427,
-0.9611489772796631,
3.481071949005127,
1.59447705745697... | [
-284221.65625
] | [
-4.95853328704834,
-54.23131561279297,
30.96231460571289,
-36.82056427001953,
74.32676696777344,
40.604305267333984,
35.2365608215332,
-110.44102478027344,
-66.80069732666016,
-0.1306786686182022,
34.716312408447266,
86.7698974609375,
37.88791275024414,
-69.8936996459961,
66.728805541992... |
[H+:4].[H+:5].[H+:6].[H:8][N:11]([H:9])[C+:3]([N:10]([H:7])[C+:2]([O-:13])[O:12][C-3:1])[O-:14] | [
3.1982290744781494,
-0.512607991695404,
0.35366201400756836,
0.6958010196685791,
0.3655889928340912,
-0.08354000002145767,
-1.7387230396270752,
-0.027036000043153763,
0.05591699853539467,
3.6047730445861816,
-1.7698379755020142,
1.1010960340499878,
2.9758899211883545,
0.7679889798164368,
... | [
-284196.8125
] | [
-16.636207580566406,
31.630563735961914,
-30.99484634399414,
105.26301574707031,
28.065019607543945,
-34.919437408447266,
-26.033348083496094,
47.7868537902832,
-6.114866256713867,
-37.187828063964844,
95.4052734375,
-54.77699661254883,
29.529130935668945,
-97.25873565673828,
-53.3629035... |
[H+:5].[H+:9].[H:6][C:2]([H:7])(/[C:1](=[N:10]\[H:4])/[N-:11][O-:14])[C:3](=[O:13])[O:12][H:8] | [
-0.7327939867973328,
-0.4606480002403259,
-0.02590399980545044,
0.5995150208473206,
-0.9388890266418457,
0.055851999670267105,
1.8719069957733154,
0.007716999854892492,
0.05169299989938736,
-2.0457630157470703,
-2.1781210899353027,
-0.17915700376033783,
-2.7507970333099365,
-0.704802989959... | [
-284191.6875
] | [
-89.84613800048828,
-67.30287170410156,
-12.10438346862793,
72.73928833007812,
-32.28582763671875,
-20.19820213317871,
-140.55003356933594,
72.03107452392578,
-34.61405563354492,
25.645771026611328,
-5.359043121337891,
2.678736448287964,
67.70472717285156,
-44.26210403442383,
-87.2217864... |
[H:5]/[C:1](=[N:10]/[H:4])/[N:11]([H:6])[O:12][C:2]([H:7])([H:8])[O:13][C:3](=[O:14])[H:9] | [
2.670289993286133,
0.14108599722385406,
0.28567299246788025,
-0.45500099658966064,
-0.2560670077800751,
0.31519800424575806,
-2.6812939643859863,
0.3570069968700409,
-0.3074119985103607,
1.7404839992523193,
1.481423020362854,
-0.4039900004863739,
3.554482936859131,
-0.5198429822921753,
0... | [
-284275.0625
] | [
37.249183654785156,
17.356828689575195,
-9.442317008972168,
14.012649536132812,
-52.44731903076172,
44.656394958496094,
15.32159423828125,
30.874713897705078,
-13.867925643920898,
-22.5022029876709,
22.803321838378906,
-14.00738525390625,
-21.579416275024414,
52.8220100402832,
-7.9970479... |
[H:4][C:1]([H:5])([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14] | [
1.5697669982910156,
-1.5591100454330444,
0.06933899968862534,
-0.23305299878120422,
-0.05195099860429764,
0.9041119813919067,
-1.3572900295257568,
-0.17193099856376648,
-0.1232059970498085,
1.6058679819107056,
-1.904006004333496,
0.870868980884552,
2.3407530784606934,
-1.7436720132827759,
... | [
-284213.46875
] | [
-156.03602600097656,
48.66504669189453,
-205.43341064453125,
51.724491119384766,
91.23536682128906,
-56.512447357177734,
20.416534423828125,
57.45676803588867,
155.2410888671875,
66.78865051269531,
-135.72222900390625,
295.6717529296875,
35.09557342529297,
0.3707718551158905,
-34.8028068... |
[H:4][C:1]([H:5])([H:6])[O:12][N:10]=[C:2]([C:3](=[O:14])[O:13][H:9])[N:11]([H:7])[H:8] | [
-2.7828500270843506,
-0.1584639996290207,
0.27156001329421997,
0.2403939962387085,
0.7239450216293335,
-0.04443199932575226,
1.1413830518722534,
-0.5498650074005127,
-0.10044900327920914,
-2.8928680419921875,
0.2911269962787628,
1.3617310523986816,
-3.425386905670166,
0.5147809982299805,
... | [
-284258.46875
] | [
-71.53832244873047,
-2.611896514892578,
-12.932207107543945,
110.96529388427734,
4.590625286102295,
-8.912817001342773,
97.98988342285156,
19.369489669799805,
59.30734634399414,
22.32463264465332,
-6.46988582611084,
-54.45893859863281,
30.589786529541016,
-45.40150833129883,
65.035049438... |
[H:7][C@@:2](/[C:1](=[N:11]\[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
-1.2008459568023682,
-0.33820998668670654,
0.07569800317287445,
-0.11782000213861465,
0.5209519863128662,
-0.5598199963569641,
1.1647440195083618,
-0.07228700071573257,
-0.07632400095462799,
-1.7217609882354736,
-2.309988021850586,
0.45281898975372314,
-0.10296700149774551,
-2.182291984558... | [
-284346.4375
] | [
-54.76537322998047,
5.244319438934326,
-15.803783416748047,
0.044880956411361694,
-40.91912078857422,
-41.24839401245117,
42.79020690917969,
-0.63226318359375,
-13.524356842041016,
16.25687599182129,
22.819671630859375,
-13.953959465026855,
15.56274700164795,
8.75057315826416,
-1.2718380... |
[H+:8].[H+:9].[H:4][C:1]([H:5])([H:6])[O:12][C-:2]([C:3](=[O:13])[O-:14])/[N:10]=[N:11]/[H:7] | [
-2.570246934890747,
-0.01823499985039234,
0.21616099774837494,
-0.17189200222492218,
0.06717800348997116,
-0.06362099945545197,
0.8718739748001099,
-0.6025540232658386,
-0.008991999551653862,
-2.833409070968628,
0.27780500054359436,
-0.8179680109024048,
-2.1005029678344727,
0.9547449946403... | [
-284176.625
] | [
44.05539321899414,
44.97267150878906,
58.900203704833984,
-249.55821228027344,
93.30501556396484,
-10.494187355041504,
214.744873046875,
-125.75108337402344,
27.008974075317383,
-12.152630805969238,
7.603286266326904,
22.234004974365234,
-56.674957275390625,
-50.426849365234375,
-53.5086... |
[H:9][C:3](=[O:14])[N:11]([C:2]([H:6])([H:7])[C:1](=[O:12])[N:10]([H:4])[H:5])[O:13][H:8] | [
1.3319569826126099,
-0.050880998373031616,
-0.07726199924945831,
0.2027759999036789,
-0.49474599957466125,
0.8307009935379028,
-1.925199031829834,
-0.2418680042028427,
-0.27915701270103455,
2.7803409099578857,
-1.3342570066452026,
0.8629249930381775,
3.2147579193115234,
-0.3199369907379150... | [
-284325.21875
] | [
74.0881118774414,
-48.9777946472168,
6.852391242980957,
-27.41385841369629,
32.96117401123047,
9.367477416992188,
-24.459386825561523,
32.3220329284668,
-20.09046745300293,
0.6696675419807434,
20.242223739624023,
-33.442806243896484,
-3.1800317764282227,
-22.140321731567383,
30.893621444... |
[H+:9].[H:7][C:2]1([C:1]([N:10]([C:3](=[O:14])[N:11]1[O-:13])[O:12][H:4])([H:5])[H:6])[H:8] | [
0.7469519972801208,
1.5163090229034424,
-0.07528699934482574,
-0.8455629944801331,
1.5556089878082275,
0.1455180048942566,
0.0467739999294281,
-0.7114689946174622,
0.04973199963569641,
2.89920711517334,
-0.5793129801750183,
0.49823299050331116,
0.8941720128059387,
1.6246000528335571,
-1.... | [
-284171.15625
] | [
-40.719322204589844,
11.442516326904297,
-44.48614501953125,
78.64429473876953,
-112.54496765136719,
70.62403106689453,
-64.625,
-21.282379150390625,
7.784575939178467,
-25.50900650024414,
9.928628921508789,
-29.893571853637695,
2.8408429622650146,
-3.512892961502075,
40.69419479370117,
... |
[H:9][C:3](=[O:14])[N:11]([H:8])[N:10]([H:7])[C:2]([H:5])([H:6])[C:1](=[O:13])[O:12][H:4] | [
-1.6020029783248901,
-0.30776700377464294,
0.008321000263094902,
-0.9143099784851074,
1.0006099939346313,
-0.33072999119758606,
2.3071329593658447,
-0.17424200475215912,
0.6230340003967285,
-3.239103078842163,
0.6356719732284546,
0.28327998518943787,
-1.1884909868240356,
2.087805986404419,... | [
-284277.15625
] | [
23.087982177734375,
-60.4904899597168,
-6.390714645385742,
42.77366638183594,
53.32871627807617,
-26.283639907836914,
-20.2490177154541,
17.302227020263672,
-55.1640625,
27.529338836669922,
-89.40637969970703,
55.695960998535156,
14.618857383728027,
-65.4489517211914,
-7.958734035491943,... |
[H:7][C:2](=[N:10][O:13]/[C:3](=[N:11]\[O:14][H:9])/[H:8])[C:1]([H:5])([H:6])[O:12][H:4] | [
2.0036869049072266,
0.7807919979095459,
0.17602799832820892,
1.9096440076828003,
-0.722815990447998,
0.08001899719238281,
-1.287775993347168,
-0.9893019795417786,
-0.20259499549865723,
0.15189899504184723,
1.6750340461730957,
0.0036559998989105225,
3.0561230182647705,
1.1493929624557495,
... | [
-284224.21875
] | [
-11.622478485107422,
11.20254898071289,
-20.57914161682129,
154.04568481445312,
1.6341538429260254,
33.27047348022461,
-51.76005935668945,
-46.4356689453125,
-38.89744186401367,
66.63861846923828,
-14.841704368591309,
-35.93881607055664,
-34.027671813964844,
-13.407668113708496,
7.189095... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.