smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[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] | [
-2.0374820232391357,
-0.8848180174827576,
0.921085000038147,
0.06438799947500229,
0.7372540235519409,
-0.25358301401138306,
2.0197460651397705,
-0.8994839787483215,
-0.17424799501895905,
-2.838115930557251,
-1.6398240327835083,
0.901298999786377,
-2.42480206489563,
0.0712750032544136,
1.... | [
-284260.9375
] | [
12.598162651062012,
38.082645416259766,
29.650426864624023,
-79.40753173828125,
2.1101081371307373,
40.86235809326172,
-38.421669006347656,
111.69050598144531,
7.508265495300293,
14.644889831542969,
-1.3077696561813354,
15.15438461303711,
29.96405601501465,
-54.20613098144531,
-12.167521... |
[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] | [
-1.2199209928512573,
-0.19464099407196045,
-0.02325199916958809,
0.061983998864889145,
0.4186199903488159,
0.48131299018859863,
1.3212209939956665,
-0.3416900038719177,
-0.08837699890136719,
-3.056504964828491,
0.6889129877090454,
-0.705420970916748,
-1.4841200113296509,
1.6052769422531128... | [
-284324.90625
] | [
-63.483680725097656,
10.917474746704102,
34.66386413574219,
54.225502014160156,
5.118269443511963,
6.774652481079102,
40.61605453491211,
15.414470672607422,
23.39872932434082,
49.36528778076172,
11.080461502075195,
7.345201015472412,
5.18068265914917,
67.0967788696289,
-12.69590377807617... |
[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] | [
-2.994302988052368,
-0.5922189950942993,
0.20819899439811707,
-0.8450769782066345,
0.32300499081611633,
-0.02356399968266487,
1.3908100128173828,
0.7357000112533569,
0.21460099518299103,
-3.1794779300689697,
0.46889498829841614,
0.2475470006465912,
-3.4468541145324707,
-1.160902976989746,
... | [
-284316.40625
] | [
-14.975622177124023,
-20.641782760620117,
-25.053741455078125,
-3.7400450706481934,
-24.52541732788086,
-75.54059600830078,
36.476402282714844,
30.2200984954834,
9.470749855041504,
-16.05808448791504,
4.856316566467285,
-5.23130989074707,
-9.504764556884766,
21.8245792388916,
22.28620719... |
[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][H:4] | [
-0.16059699654579163,
-0.6629040241241455,
0.05063199996948242,
-1.5886600017547607,
-0.08606600016355515,
-0.1782499998807907,
2.2073590755462646,
0.06168000027537346,
-0.2670629918575287,
0.2757369875907898,
2.1991639137268066,
0.0961190015077591,
0.007722000125795603,
-1.581339001655578... | [
-284261.6875
] | [
1.928842306137085,
42.70412063598633,
-102.10910034179688,
1.2774921655654907,
-43.893516540527344,
3.0095949172973633,
33.35135269165039,
-96.92692565917969,
20.32813835144043,
4.496648788452148,
-11.519091606140137,
16.83175277709961,
-3.2629573345184326,
31.07741355895996,
26.75466918... |
[H:7][C:2]1([O:12][N:10]([C:3](=[O:13])[N:11]([O:14]1)[H:9])[H:8])[C:1]([H:4])([H:5])[H:6] | [
1.7857279777526855,
-0.1740410029888153,
1.1196080446243286,
1.4128899574279785,
0.0719980001449585,
-0.32844799757003784,
-1.3286000490188599,
-0.06056100130081177,
-0.05415400117635727,
2.638824939727783,
-0.9711470007896423,
0.9999480247497559,
2.2920780181884766,
0.7274069786071777,
... | [
-284258
] | [
113.10037994384766,
6.3137736320495605,
-59.55414581298828,
-14.384804725646973,
48.78082275390625,
57.35197067260742,
-69.33322143554688,
-11.699871063232422,
86.78893280029297,
-42.310176849365234,
24.375320434570312,
19.36927032470703,
-13.176375389099121,
-9.939915657043457,
1.362070... |
[H+:8].[H:7]/[C:2](=[N:11]/[O-:13])/[O:12][N:10]([C:3](=[O:14])[H:9])[C:1]([H:4])([H:5])[H:6] | [
-2.0821409225463867,
-0.701108992099762,
0.1164029985666275,
1.2951929569244385,
-0.24910999834537506,
0.8188610076904297,
-0.4460499882698059,
1.2028930187225342,
-0.5249969959259033,
-2.673464059829712,
-0.8128370046615601,
1.025866985321045,
-1.6827609539031982,
-1.7253129482269287,
-... | [
-284180.28125
] | [
58.95383834838867,
-34.26375961303711,
-60.4923095703125,
25.82848358154297,
51.70002746582031,
49.06267547607422,
32.013248443603516,
165.06813049316406,
-12.554665565490723,
15.376121520996094,
10.541284561157227,
1.658176302909851,
-16.430686950683594,
40.0421142578125,
36.60806655883... |
[H:8][C:3](=[C:2]([H:7])[N:11]([C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[O:14][H:6])[H:9] | [
-0.7230340242385864,
0.7515450119972229,
0.009477999992668629,
1.7715239524841309,
0.5279489755630493,
-0.1699790060520172,
2.7944369316101074,
-0.29708999395370483,
-0.09622599929571152,
-2.163515090942383,
-1.8273530006408691,
0.24190199375152588,
-2.6256399154663086,
0.7600539922714233,... | [
-284270.09375
] | [
50.18341827392578,
10.638463020324707,
29.538087844848633,
-22.06282615661621,
4.896966457366943,
-9.989245414733887,
29.03851890563965,
-4.589839935302734,
1.8396555185317993,
8.904496192932129,
17.968765258789062,
-16.971942901611328,
0.10659108310937881,
-28.69768524169922,
0.19870921... |
[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] | [
1.6427110433578491,
-1.465432047843933,
0.07456599920988083,
-0.1983260065317154,
-0.10104300081729889,
0.9575350284576416,
-1.3025200366973877,
-0.13724899291992188,
-0.045444000512361526,
1.9958590269088745,
-1.8753429651260376,
0.8951560258865356,
2.808593988418579,
-1.6001789569854736,... | [
-284241.25
] | [
0.7618342638015747,
-26.069171905517578,
-150.21572875976562,
18.41765785217285,
59.14912033081055,
-34.99535369873047,
16.6883544921875,
-98.8084487915039,
-98.00080871582031,
8.477460861206055,
-59.56898498535156,
104.53306579589844,
-84.5126953125,
35.994049072265625,
12.2269191741943... |
[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] | [
1.136687994003296,
-1.1588300466537476,
0.12355700135231018,
0.2282480001449585,
0.04736199975013733,
0.017952000722289085,
-1.1755449771881104,
-0.31494298577308655,
0.10423500090837479,
2.3787920475006104,
0.4551120102405548,
-0.13180500268936157,
3.1850368976593018,
-1.0673129558563232,... | [
-284261.28125
] | [
-31.659088134765625,
34.83637237548828,
75.50623321533203,
50.292015075683594,
49.25413131713867,
-10.157238006591797,
-108.10111236572266,
17.275096893310547,
16.66238021850586,
12.765982627868652,
-64.67000579833984,
33.79404830932617,
-53.39846420288086,
35.80864715576172,
64.75827026... |
[H:5]/[C:1](=[N:10]/[O:12][H:4])/[C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9] | [
-2.031416893005371,
-0.597832977771759,
0.12678900361061096,
-0.7431049942970276,
-1.2649760246276855,
0.5157740116119385,
2.2536818981170654,
-0.1694449931383133,
-0.0037499999161809683,
-1.718667984008789,
2.462898015975952,
0.044064998626708984,
-3.068105936050415,
-1.1053980588912964,
... | [
-284244.71875
] | [
-48.984466552734375,
59.244903564453125,
20.782737731933594,
-20.26515769958496,
-11.686480522155762,
-21.62638282775879,
29.98690414428711,
16.13590431213379,
16.464738845825195,
11.992774963378906,
-18.25056266784668,
-5.824499130249023,
47.48036193847656,
10.18356990814209,
-9.2146987... |
[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] | [
-2.280648946762085,
-0.6626530289649963,
0.07723499834537506,
0.5708839893341064,
1.2407610416412354,
0.31553301215171814,
2.3056650161743164,
-0.475612998008728,
-0.05830100178718567,
-2.5048298835754395,
1.0119450092315674,
-0.20265799760818481,
-2.490756034851074,
-1.6656359434127808,
... | [
-284273.9375
] | [
70.17845916748047,
-37.809303283691406,
16.946197509765625,
38.11539077758789,
-93.11900329589844,
69.42508697509766,
-0.9450187087059021,
-8.104491233825684,
-55.056941986083984,
9.03073787689209,
52.8930549621582,
-14.462149620056152,
-15.630980491638184,
-22.07535743713379,
-1.8492820... |
[H:8][C:3](=[N:11][O:14][H:9])[N:10]([H:7])[C:2](=[O:13])[C:1]([H:5])([H:6])[O:12][H:4] | [
-2.211085081100464,
-0.34317201375961304,
0.11417700350284576,
-1.0591579675674438,
0.6461380124092102,
0.025877000764012337,
1.2942399978637695,
0.7794619798660278,
-0.1962530016899109,
-1.3559130430221558,
-1.7633980512619019,
-0.9776120185852051,
-2.9709270000457764,
0.00471899984404444... | [
-284319.28125
] | [
-8.482826232910156,
17.16023063659668,
-20.0225772857666,
0.034114886075258255,
-4.6558146476745605,
36.33965301513672,
13.568390846252441,
34.8753547668457,
17.643985748291016,
-2.096493721008301,
7.105567932128906,
-5.767897605895996,
2.4470057487487793,
-3.708448886871338,
-3.51800012... |
[H:9][C:3](=[O:14])[N:11]([C:1]([H:6])([H:7])[C:2](=[O:13])[O:12][H:8])[N:10]([H:4])[H:5] | [
-0.245947003364563,
-0.6722909808158875,
0.3477669954299927,
-1.5991319417953491,
-0.27613601088523865,
-0.007453000172972679,
1.9803500175476074,
-0.19959299266338348,
-0.21256400644779205,
0.7220680117607117,
2.22133207321167,
-0.3846360146999359,
1.4535759687423706,
1.948593020439148,
... | [
-284299.21875
] | [
94.62476348876953,
35.32307052612305,
-13.100126266479492,
-67.03392028808594,
-81.34456634521484,
-8.718057632446289,
79.59352111816406,
104.80036163330078,
-23.795551300048828,
17.34046173095703,
62.80192947387695,
-42.928199768066406,
-44.5833740234375,
-14.692679405212402,
-43.279922... |
[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] | [
-3.0669260025024414,
-0.20635899901390076,
0.04129999876022339,
-0.6798700094223022,
0.0824970006942749,
-0.034869998693466187,
1.6667490005493164,
0.02668900042772293,
0.0028899998869746923,
-3.1906020641326904,
0.41666901111602783,
-0.9108759760856628,
-3.218148946762085,
0.4924629926681... | [
-284360.8125
] | [
25.09426498413086,
38.961944580078125,
-35.0360221862793,
-50.68315505981445,
31.63667869567871,
7.810642719268799,
20.99761962890625,
2.6751363277435303,
-6.154509544372559,
-0.9978375434875488,
-24.657522201538086,
28.199888229370117,
7.045805931091309,
-4.823018550872803,
3.2532691955... |
[H:8][C:3]1([C:2]([O:13][N:11]([C:1](=[N:10][O:12][H:4])[O:14]1)[H:5])([H:6])[H:7])[H:9] | [
-0.5214700102806091,
0.486395001411438,
0.08594699949026108,
2.0120770931243896,
-0.5979880094528198,
-0.2186650037765503,
1.6788560152053833,
0.8246390223503113,
0.413224995136261,
-3.494379997253418,
-0.41702398657798767,
-0.20257699489593506,
-0.798317015171051,
-1.4326720237731934,
0... | [
-284218.28125
] | [
-111.56676483154297,
8.587252616882324,
-55.6813850402832,
74.5541000366211,
28.62474822998047,
-10.378202438354492,
-35.462650299072266,
0.5398035049438477,
3.351499080657959,
12.641376495361328,
14.640159606933594,
-3.121182918548584,
19.724939346313477,
26.9683895111084,
-26.675800323... |
[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] | [
-0.731190025806427,
1.7210450172424316,
-0.38684898614883423,
0.2249550074338913,
-0.16995100677013397,
0.7544909715652466,
1.5603599548339844,
-0.08700399845838547,
0.19510599970817566,
-1.4899859428405762,
2.1063060760498047,
0.4038180112838745,
-1.2712860107421875,
1.865035057067871,
... | [
-284230.09375
] | [
37.74592590332031,
-46.420169830322266,
222.23655700683594,
-19.02423667907715,
-71.96297454833984,
34.33734130859375,
-33.70772171020508,
-157.23086547851562,
-72.25813293457031,
34.60335922241211,
-0.473941832780838,
-11.994105339050293,
-90.57707214355469,
49.88951110839844,
-190.7216... |
[H+:4].[H+:5].[H+:6].[H:8][C:3]1([O:14][C+:2]([N:11]([O:13]1)[H:7])[N-:10][O:12][C-3:1])[H:9] | [
3.323944091796875,
0.04356199875473976,
-0.02429400011897087,
-0.19184400141239166,
0.1274919956922531,
0.25174400210380554,
-2.1188249588012695,
-0.7168170213699341,
0.2009270042181015,
3.9713571071624756,
-0.4216180145740509,
1.3705830574035645,
3.8929920196533203,
-0.713051974773407,
... | [
-284114.75
] | [
16.48794937133789,
10.68603801727295,
-30.953365325927734,
-109.16939544677734,
-68.82589721679688,
-46.855709075927734,
-78.08155059814453,
-87.80770111083984,
-47.61445999145508,
-45.60067367553711,
33.20328903198242,
-92.94770050048828,
-28.611251831054688,
63.43661117553711,
88.09299... |
[H+:7].[H:8]/[C-:3]=[O+:14]/[H:9].[H:6]/[N:11]=[C:1](/[N:10]([H:4])[H:5])\[O+:12]=[C-:2][O-:13] | [
1.7603479623794556,
0.1036359965801239,
0.019388999789953232,
-0.6086609959602356,
0.17210200428962708,
-0.28253600001335144,
-1.8582650423049927,
-0.934283971786499,
0.2384449988603592,
1.9592469930648804,
-2.155097007751465,
-0.32099199295043945,
3.534832000732422,
-1.176190972328186,
... | [
-284224.875
] | [
14.69682502746582,
14.61861515045166,
54.93007278442383,
-234.55490112304688,
162.90830993652344,
-28.64760971069336,
24.583505630493164,
76.93736267089844,
52.55628204345703,
14.046906471252441,
48.23048400878906,
8.184221267700195,
-82.71882629394531,
-14.228888511657715,
-21.797315597... |
[H:9][C:3](=[O:14])[O:13][C:2](=[N:10][C:1]([H:4])([H:5])[H:6])[N:11]([H:7])[O:12][H:8] | [
1.6377700567245483,
1.742231011390686,
-0.0032850001007318497,
0.11556299775838852,
-0.1748799979686737,
-0.20501799881458282,
-2.328464984893799,
-0.2279919981956482,
-0.13334999978542328,
1.9792309999465942,
1.5588699579238892,
1.1156589984893799,
1.5062129497528076,
2.8701329231262207,
... | [
-284274.65625
] | [
24.74924087524414,
2.4882285594940186,
15.142973899841309,
17.838165283203125,
51.176692962646484,
31.88548469543457,
-2.9012997150421143,
-6.069045066833496,
-24.878162384033203,
-15.361481666564941,
17.026447296142578,
-51.01446533203125,
7.121022701263428,
-50.9389533996582,
21.304885... |
[H:9][C:3](=[O:14])[N:11]([H:8])[C:2]([H:6])([H:7])[C:1](=[O:13])[N:10]([H:5])[O:12][H:4] | [
0.7926710247993469,
0.6964799761772156,
0.23078499734401703,
-0.6333289742469788,
1.1127820014953613,
0.7892929911613464,
-1.9967199563980103,
-0.49511998891830444,
-0.4349980056285858,
2.3729679584503174,
-0.36447200179100037,
-0.8619920015335083,
0.47383999824523926,
-1.3561450242996216,... | [
-284313.21875
] | [
4.20389461517334,
-33.97468566894531,
1.145958423614502,
64.27229309082031,
2.9858083724975586,
-58.0475959777832,
-23.556396484375,
-27.670259475708008,
5.780817031860352,
-8.617331504821777,
-46.04224395751953,
30.421550750732422,
-16.148069381713867,
0.0516413189470768,
-4.61318874359... |
[H:8][C:3](=[C:2]([H:7])[N:11]([C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[O:14][H:6])[H:9] | [
-0.6253560185432434,
0.7445080280303955,
0.03773700073361397,
1.7594950199127197,
0.49528300762176514,
-0.07805699855089188,
2.751462936401367,
-0.31582000851631165,
-0.07672400027513504,
-1.5042190551757812,
-1.7249079942703247,
-0.743943989276886,
-2.455703020095825,
0.41102200746536255,... | [
-284193.875
] | [
-22.86952781677246,
-102.85031127929688,
119.76249694824219,
-59.492759704589844,
-31.391769409179688,
9.573686599731445,
83.89862823486328,
-27.67863655090332,
-46.567359924316406,
-10.873862266540527,
40.81581115722656,
13.83981704711914,
-22.63817596435547,
21.508769989013672,
69.0345... |
[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] | [
-1.775547981262207,
-0.15819500386714935,
0.04831400141119957,
-0.5657439827919006,
0.7907819747924805,
0.6067410111427307,
1.5165610313415527,
-0.8162660002708435,
-0.0004600000102072954,
-3.416256904602051,
-0.45001399517059326,
-0.7587810158729553,
-3.2025439739227295,
1.362514019012451... | [
-284262.90625
] | [
125.36658477783203,
-12.516718864440918,
34.050537109375,
51.38734436035156,
-40.955020904541016,
34.5517692565918,
-81.2139892578125,
-55.008758544921875,
-38.88517379760742,
-5.548537254333496,
38.65336990356445,
28.18722152709961,
28.936838150024414,
-84.9051742553711,
48.274158477783... |
[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] | [
2.129534959793091,
-0.2700729966163635,
-0.21277600526809692,
-0.7806659936904907,
-0.9406089782714844,
-0.5156199932098389,
-2.152466058731079,
0.7488960027694702,
-0.011673999950289726,
3.2152318954467773,
1.535701036453247,
0.22387099266052246,
2.132822036743164,
-1.272286057472229,
-... | [
-284284.8125
] | [
37.74846267700195,
49.41437530517578,
15.93461799621582,
11.255712509155273,
-39.3532829284668,
27.269826889038086,
-44.934566497802734,
28.9803524017334,
-9.144238471984863,
-27.793485641479492,
-77.81689453125,
-38.22020721435547,
1.5420119762420654,
18.72783660888672,
5.36699628829956... |
[H:8][C:3](=[C:2]([H:7])[O:14][C:1](=[N:11][O:13][H:5])[H:6])[H:9].[H:4][N:10]=[O:12] | [
0.951134979724884,
-0.4211600124835968,
0.30122900009155273,
0.10272400081157684,
1.7349900007247925,
-0.09453199803829193,
-0.8950179815292358,
2.601346015930176,
-0.032173000276088715,
-1.6626110076904297,
-2.321791887283325,
-0.1591069996356964,
3.7518129348754883,
-0.8805750012397766,
... | [
-284226.125
] | [
9.132338523864746,
12.547994613647461,
-6.781503200531006,
-10.213212966918945,
0.622395932674408,
2.5811469554901123,
0.09143510460853577,
1.5955815315246582,
-0.47502803802490234,
-2.8977243900299072,
6.892179012298584,
-0.07509686052799225,
-2.9689829349517822,
-2.082559108734131,
1.8... |
[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] | [
2.9582109451293945,
-0.9274889826774597,
-0.12839800119400024,
1.9707889556884766,
0.22210699319839478,
-0.04243500158190727,
-1.2625939846038818,
-0.24354399740695953,
-0.23255500197410583,
4.001433849334717,
-0.5732539892196655,
-0.19095000624656677,
2.752790927886963,
-1.624045014381408... | [
-284272.59375
] | [
24.339365005493164,
7.265263557434082,
-58.19002914428711,
-5.303990364074707,
-60.39595413208008,
37.41317367553711,
40.231136322021484,
-8.413772583007812,
6.1541290283203125,
-13.81593132019043,
0.6527162194252014,
-3.6340103149414062,
2.5396173000335693,
26.5230712890625,
7.103060722... |
[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] | [
-1.100898027420044,
1.3471829891204834,
-0.34731000661849976,
0.2707569897174835,
-0.32523399591445923,
0.8094549775123596,
1.7362749576568604,
0.0004529999860096723,
0.1881610006093979,
-1.4845689535140991,
1.841441035270691,
0.4807809889316559,
-1.9689329862594604,
1.8448870182037354,
... | [
-284228
] | [
23.754270553588867,
36.433082580566406,
-58.17799758911133,
48.539344787597656,
108.00018310546875,
-184.86341857910156,
-99.45467376708984,
-108.75403594970703,
-9.024781227111816,
-31.17697525024414,
-7.386608600616455,
56.55794906616211,
75.68873596191406,
-49.666255950927734,
39.2419... |
[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([H:7])[O:14][C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.772799015045166,
0.3531210124492645,
0.1879190057516098,
-0.6009299755096436,
-0.3107059895992279,
-0.05098799988627434,
2.2500760555267334,
0.1035970002412796,
0.33553698658943176,
-2.7614541053771973,
0.9675700068473816,
1.1015419960021973,
-2.9438419342041016,
-0.6650729775428772,
... | [
-284308.375
] | [
-50.02155303955078,
24.625883102416992,
31.173555374145508,
-28.270828247070312,
-5.539904594421387,
40.822471618652344,
-8.723440170288086,
10.219788551330566,
9.611072540283203,
4.2274932861328125,
-5.776846885681152,
-1.6999397277832031,
-15.35483455657959,
-13.314289093017578,
3.0159... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13]/[C:1](=[N:11]\[H:6])/[N:10]([H:5])[O:12][H:4] | [
1.4144020080566406,
-0.04349299892783165,
-0.05004600062966347,
-0.6305670142173767,
-1.2229959964752197,
0.4952380061149597,
-1.770218014717102,
-0.4869750142097473,
-0.29399698972702026,
-1.1639139652252197,
1.5949989557266235,
-0.13968800008296967,
1.3981080055236816,
1.7676310539245605... | [
-284263.03125
] | [
-27.037317276000977,
-41.30465316772461,
42.26408386230469,
18.036046981811523,
73.83361053466797,
30.110042572021484,
-31.010173797607422,
8.029045104980469,
15.086542129516602,
100.4284439086914,
4.525683403015137,
-15.897697448730469,
-2.0366878509521484,
-1.5077133178710938,
3.903327... |
[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] | [
1.5220160484313965,
-0.3300020098686218,
0.5803589820861816,
0.14755100011825562,
-0.8873130083084106,
0.16914799809455872,
-0.979079008102417,
1.3297990560531616,
0.43538299202919006,
2.5933830738067627,
-0.7393760085105896,
-0.9962019920349121,
1.5146219730377197,
0.4298369884490967,
1... | [
-284197.875
] | [
50.18852615356445,
-16.57329559326172,
14.427837371826172,
-26.493938446044922,
-28.56828498840332,
27.29061508178711,
61.527870178222656,
22.059162139892578,
8.41921329498291,
-38.1933708190918,
113.7663803100586,
15.649401664733887,
-19.717479705810547,
6.645808219909668,
-17.961870193... |
[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] | [
3.264504909515381,
-0.7400680184364319,
0.16978299617767334,
2.0806150436401367,
0.1667259931564331,
0.010418999940156937,
-1.3981800079345703,
-0.3264029920101166,
-0.2485010027885437,
3.9600830078125,
-0.42645400762557983,
0.9051709771156311,
3.7132179737091064,
-0.8505240082740784,
-0... | [
-284271.0625
] | [
-43.467041015625,
-45.69662857055664,
2.329632043838501,
-60.9345588684082,
42.510372161865234,
11.308473587036133,
-14.04153823852539,
-49.50680923461914,
-3.9243454933166504,
10.886152267456055,
15.64912223815918,
12.269929885864258,
22.054588317871094,
6.242549896240234,
-31.036828994... |
[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] | [
-1.2836010456085205,
0.18612299859523773,
-0.012161999940872192,
-0.01815599948167801,
-0.35987699031829834,
0.600238025188446,
1.2839839458465576,
0.27595099806785583,
0.09772399812936783,
-2.170032024383545,
1.765246033668518,
-0.6655529737472534,
-0.6876450181007385,
2.1110219955444336,... | [
-284350.34375
] | [
-14.31967830657959,
5.865950584411621,
-24.570791244506836,
-13.971282958984375,
-13.506362915039062,
64.94065856933594,
-42.981910705566406,
-22.668428421020508,
-9.854225158691406,
6.334596633911133,
10.863531112670898,
12.676076889038086,
8.857096672058105,
9.885821342468262,
-3.31817... |
[H:8][C:3](=[C:2]([H:7])[N:11]([C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[O:14][H:6])[H:9] | [
-0.6737719774246216,
0.7699220180511475,
0.09825599938631058,
1.7371519804000854,
0.5113509893417358,
-0.0620729997754097,
2.7723660469055176,
-0.27704301476478577,
-0.27739399671554565,
-1.7628690004348755,
-1.8098499774932861,
0.1808280050754547,
-2.6787660121917725,
0.6315150260925293,
... | [
-284272.375
] | [
-13.23316478729248,
18.98192596435547,
-14.582653999328613,
34.72515106201172,
30.460840225219727,
-26.309730529785156,
19.66942024230957,
-36.031436920166016,
-0.529509425163269,
-4.6341552734375,
9.022665977478027,
-15.460867881774902,
3.8542823791503906,
5.717509746551514,
1.652683496... |
[H:6][C:2]1([O:12][C:1](=[N:11][N:10]([H:4])[H:5])[O:14][C:3]([O:13]1)([H:8])[H:9])[H:7] | [
-0.7030979990959167,
-0.32035499811172485,
0.06419199705123901,
1.589269995689392,
-1.0214749574661255,
0.20806799829006195,
1.413411021232605,
1.1951919794082642,
0.035333000123500824,
-2.7025420665740967,
1.1769009828567505,
0.5064809918403625,
-3.6659650802612305,
-0.06835299730300903,
... | [
-284239.8125
] | [
16.809772491455078,
127.93342590332031,
2.7690107822418213,
99.48572540283203,
-7.680654048919678,
-39.5419807434082,
-41.30629348754883,
60.21677017211914,
110.21771240234375,
-2.846789836883545,
-41.29468536376953,
-65.73774719238281,
24.6796817779541,
19.636314392089844,
-59.519695281... |
[H:5]/[C:1](=[N:10]/[O:12][H:4])/[N:11]([H:6])[C:2]([H:7])([H:8])[C:3](=[O:14])[O:13][H:9] | [
-1.8247150182724,
0.7162359952926636,
0.496304988861084,
0.39689400792121887,
0.6183819770812988,
-0.6275309920310974,
1.6093870401382446,
0.011377000249922276,
0.052691999822854996,
-1.8665659427642822,
-2.0730578899383545,
-0.637395977973938,
-2.1777379512786865,
1.2875319719314575,
1.... | [
-284288.5625
] | [
79.05726623535156,
-19.387683868408203,
-28.433183670043945,
37.30834197998047,
20.269840240478516,
-69.9087905883789,
-18.61290168762207,
-13.950169563293457,
-61.92964553833008,
-14.12161636352539,
-5.7022504806518555,
5.970736026763916,
-29.238916397094727,
7.142418384552002,
6.952148... |
[H+:4].[H+:7].[H+:8].[H:9]/[C:3](=[C-:2]\[O:13]/[C:1](=[N:11]/[H:6])/[N:10]([H:5])[O-:12])/[O-:14] | [
1.1097949743270874,
0.5162439942359924,
-0.21757499873638153,
-1.2219849824905396,
0.4767040014266968,
0.4388439953327179,
-2.2582130432128906,
-0.43669700622558594,
-0.09515000134706497,
1.5288050174713135,
-2.317478895187378,
0.23354299366474152,
2.874440908432007,
0.32943400740623474,
... | [
-284098.375
] | [
-53.33916091918945,
-43.95108413696289,
-72.15933990478516,
56.31430435180664,
17.767202377319336,
15.493913650512695,
117.90523529052734,
-87.73157501220703,
23.222999572753906,
65.06413269042969,
120.32411193847656,
18.054611206054688,
-4.532962322235107,
-29.702627182006836,
-70.95650... |
[H+:8].[H+:9].[H:4][C:1]([H:5])([H:6])/[C:2](=[N:11]/[O:13][C-:3]=[O:14])/[N:10]([H:7])[O-:12] | [
-1.8529009819030762,
1.7459989786148071,
0.06709100306034088,
-1.1026220321655273,
0.4833599925041199,
-0.025009000673890114,
2.3461220264434814,
-0.25544801354408264,
0.2995150089263916,
-2.8938069343566895,
1.6951960325241089,
-0.5995270013809204,
-1.2585270404815674,
2.6121439933776855,... | [
-284163.75
] | [
-72.97863006591797,
5.431125640869141,
-52.832115173339844,
115.35906219482422,
-103.85892486572266,
27.504850387573242,
4.263918399810791,
130.61163330078125,
-15.461400032043457,
65.1265640258789,
5.02100944519043,
27.76460838317871,
6.749360084533691,
3.159806251525879,
-16.8368663787... |
[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] | [
2.9348061084747314,
-0.008744999766349792,
-0.19759200513362885,
0.7228299975395203,
0.05783800035715103,
0.19345800578594208,
-1.4836479425430298,
-0.11002799868583679,
-0.07674200087785721,
2.952491044998169,
0.9394980072975159,
0.5414369702339172,
3.2298450469970703,
-1.1314619779586792... | [
-284246.21875
] | [
22.75653076171875,
-44.20476531982422,
1.2846224308013916,
-36.551673889160156,
30.926286697387695,
140.4246368408203,
-239.68402099609375,
-118.71219635009766,
37.61075973510742,
12.437487602233887,
-59.33080291748047,
-40.784400939941406,
-1.926193118095398,
75.07254791259766,
-0.56374... |
[H:9][C:3](=[O:14])/[N:11]=[C:2](\[N:10]([H:7])[O:13][H:8])/[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.9079809188842773,
-0.422668993473053,
0.10793200135231018,
-0.5503000020980835,
0.1613370031118393,
-0.14425699412822723,
1.3645809888839722,
-1.4796439409255981,
-0.09109199792146683,
-2.5522210597991943,
-1.2925750017166138,
0.7191339731216431,
-3.7165169715881348,
-0.0077109998092055... | [
-284255.03125
] | [
-25.430082321166992,
-96.97879791259766,
18.92164421081543,
96.49456024169922,
-29.3542537689209,
37.9953498840332,
32.011131286621094,
199.63922119140625,
54.146358489990234,
-1.7632708549499512,
14.226301193237305,
-8.160243034362793,
18.073381423950195,
9.770797729492188,
-22.36231613... |
[H:8][C:3](=[O:13])[N:10]([H:7])[O:12][C:2](=[N:11][O:14][H:9])[C:1]([H:4])([H:5])[H:6] | [
-1.860226035118103,
1.3053699731826782,
0.2857710123062134,
-0.759365975856781,
0.36730700731277466,
-0.17927700281143188,
2.2172911167144775,
-0.39909300208091736,
0.2586570084095001,
-1.7621409893035889,
2.403312921524048,
0.2651199996471405,
-2.416923999786377,
0.775780975818634,
1.35... | [
-284215.71875
] | [
-44.010398864746094,
-65.51689910888672,
-12.576130867004395,
49.290897369384766,
97.96104431152344,
-0.37896350026130676,
9.574346542358398,
1.8879930973052979,
-63.4367790222168,
8.930484771728516,
-19.460010528564453,
1.737960696220398,
42.689918518066406,
48.28434753417969,
-82.88203... |
[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] | [
-1.6598440408706665,
-0.678508996963501,
-0.15083199739456177,
0.554472029209137,
-0.2073100060224533,
0.39381900429725647,
2.8657588958740234,
0.08244100213050842,
-0.14794699847698212,
-4.184741020202637,
0.16513299942016602,
-0.1847359985113144,
-3.674168109893799,
1.5434839725494385,
... | [
-284300.8125
] | [
-59.03355026245117,
-94.63508605957031,
-66.53512573242188,
19.529233932495117,
-1.211731195449829,
4.401645660400391,
12.660954475402832,
62.574951171875,
-24.340030670166016,
-12.245275497436523,
-42.54841995239258,
-1.1446789503097534,
12.632148742675781,
-31.990310668945312,
-34.9939... |
[H+:5].[H+:7].[H+:8].[H:9][C-:3]([O-:14])[O:13][N-:11][C:2](=[C:1]([H:4])[H:6])[N:10]=[O:12] | [
0.9221569895744324,
1.9228630065917969,
-0.008438000455498695,
0.9058539867401123,
0.347135990858078,
-0.010215000249445438,
-2.429697036743164,
0.16361300647258759,
0.008310000412166119,
0.8913360238075256,
2.167978048324585,
-1.2530879974365234,
-0.4013260006904602,
2.5528550148010254,
... | [
-284068.71875
] | [
-73.49837493896484,
34.50119400024414,
-46.51020812988281,
36.95280838012695,
29.222400665283203,
-6.408238410949707,
-85.74535369873047,
-106.62217712402344,
-68.87181091308594,
8.92470645904541,
-7.464601039886475,
85.01129150390625,
109.20375061035156,
-47.03844451904297,
-26.05017662... |
[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][H:4] | [
-0.3102850019931793,
-0.4659290015697479,
0.6942880153656006,
-1.4705619812011719,
-0.05500100180506706,
-0.1085280030965805,
1.9909809827804565,
-0.18095700442790985,
-0.30180299282073975,
0.802016019821167,
2.5314340591430664,
-0.0574520006775856,
0.0871950015425682,
-1.5941309928894043,... | [
-284261.8125
] | [
75.94052124023438,
-41.21637725830078,
-34.29245376586914,
-84.61740112304688,
57.49519348144531,
-61.089576721191406,
-1.402809739112854,
-77.70701599121094,
1.475935697555542,
-1.655742883682251,
-92.04882049560547,
30.448009490966797,
-38.02472686767578,
66.82881927490234,
14.25828647... |
[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] | [
-0.8036559820175171,
0.46614301204681396,
-0.12572699785232544,
0.4571790099143982,
-0.2597709894180298,
0.581794023513794,
1.4651559591293335,
-0.9869369864463806,
-0.36677101254463196,
-1.7572499513626099,
1.855515956878662,
-0.7580140233039856,
-0.5470690131187439,
2.4620680809020996,
... | [
-284238.09375
] | [
-77.05081176757812,
-90.86953735351562,
-2.7862679958343506,
4.0749053955078125,
104.18427276611328,
-105.16996765136719,
74.56063079833984,
4.270059585571289,
16.432003021240234,
46.6715087890625,
8.613290786743164,
-28.559602737426758,
8.046257972717285,
-58.28933334350586,
-85.2574920... |
[H+:5].[H:7][C:3]([H:8])([C:2](=[O:12])[O-:13])[O:14][H:9].[H:4][N:10]=[C:1]=[N:11][H:6] | [
1.473276972770691,
0.333748996257782,
-0.20210200548171997,
-0.7145829796791077,
-0.6239280104637146,
0.2773129940032959,
-2.0461978912353516,
-0.3866429924964905,
-0.4539949893951416,
1.760565996170044,
-1.5222009420394897,
-1.270158052444458,
3.283972978591919,
0.11296200007200241,
-1.... | [
-284216.65625
] | [
-33.504451751708984,
13.51790714263916,
108.00791931152344,
-17.839805603027344,
12.019523620605469,
46.9420166015625,
-46.215904235839844,
-65.35809326171875,
30.43853759765625,
63.62705993652344,
90.97541046142578,
37.67754364013672,
-81.59154510498047,
-92.32414245605469,
30.655046463... |
[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] | [
-0.39670899510383606,
-0.42783498764038086,
-0.36530500650405884,
1.015267014503479,
-1.0588879585266113,
-0.520933985710144,
1.9602220058441162,
-0.4943470060825348,
0.4934290051460266,
-1.6619930267333984,
1.210319995880127,
0.3112579882144928,
0.8841930031776428,
0.976269006729126,
-0... | [
-284196.8125
] | [
25.731903076171875,
-90.68195343017578,
50.42958068847656,
-54.90056610107422,
-87.9038314819336,
16.918811798095703,
40.87938690185547,
-34.5203971862793,
37.69309997558594,
61.77882766723633,
53.76588439941406,
-14.847577095031738,
11.825725555419922,
5.97280740737915,
-25.077413558959... |
[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][H:4] | [
-1.7601679563522339,
-0.5776110291481018,
-0.12169700115919113,
-0.3977459967136383,
-0.25692400336265564,
0.32038798928260803,
2.002793073654175,
0.44986799359321594,
0.12638700008392334,
-2.265259027481079,
1.2280869483947754,
0.1807669997215271,
-2.0944080352783203,
-1.3714690208435059,... | [
-284249.65625
] | [
-45.47959899902344,
-45.38019561767578,
36.6358642578125,
38.630218505859375,
10.056974411010742,
-58.907798767089844,
22.316272735595703,
20.572612762451172,
7.121866703033447,
10.583548545837402,
33.02415466308594,
-3.1238203048706055,
15.640372276306152,
8.97705078125,
-64.26824188232... |
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[N:10]([H:7])[C:3](=[O:14])[N:11]([H:8])[H:9] | [
3.0463080406188965,
-0.13956399261951447,
0.16692300140857697,
0.7343199849128723,
0.09510499984025955,
-0.13124500215053558,
-1.7486579418182373,
-0.18686999380588531,
-0.03748000040650368,
3.4249589443206787,
0.424219012260437,
-0.7570549845695496,
2.683274030685425,
0.6223989725112915,
... | [
-284359.96875
] | [
-39.705101013183594,
22.963388442993164,
27.20976448059082,
-21.90411949157715,
-24.892107009887695,
21.690229415893555,
-93.4648666381836,
-21.86871337890625,
40.153263092041016,
-4.957702159881592,
-25.893930435180664,
36.99144744873047,
34.12611770629883,
-29.9355525970459,
-39.417106... |
[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] | [
-1.9675999879837036,
-1.6399500370025635,
0.0748710036277771,
-1.0198700428009033,
-0.5010200142860413,
-0.04982399940490723,
2.3122520446777344,
0.291826993227005,
-0.10141400247812271,
-2.652482032775879,
-1.6043260097503662,
0.959559977054596,
-1.4322140216827393,
-2.5852229595184326,
... | [
-284279.9375
] | [
-22.856359481811523,
-18.812015533447266,
-26.244043350219727,
-3.1732914447784424,
17.560855865478516,
8.895843505859375,
-17.40956687927246,
-23.620677947998047,
-4.6695427894592285,
15.634495735168457,
6.350218772888184,
-17.326988220214844,
3.39376163482666,
0.807041347026825,
4.4519... |
[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] | [
-3.1112220287323,
-0.49428099393844604,
0.1117589995265007,
0.24162299931049347,
0.28104299306869507,
-0.0886090025305748,
1.5390880107879639,
-0.4307189881801605,
-0.019279999658465385,
-3.250699043273926,
-0.8607500195503235,
1.169929027557373,
-3.9454360008239746,
0.1991489976644516,
... | [
-284310.53125
] | [
-33.51589584350586,
-10.596511840820312,
-29.056743621826172,
-42.66242218017578,
-62.586055755615234,
-11.985880851745605,
25.89217185974121,
12.655665397644043,
11.746140480041504,
-5.252870559692383,
-1.7428805828094482,
-31.14308738708496,
19.505617141723633,
-25.621097564697266,
21.... |
[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] | [
2.910952091217041,
-0.9128599762916565,
-0.023669999092817307,
0.2316109985113144,
1.1533459424972534,
-0.3338730037212372,
-2.1652519702911377,
-0.8418729901313782,
0.053863998502492905,
3.196139097213745,
-1.9045469760894775,
-0.3694179952144623,
3.6066439151763916,
-0.27291199564933777,... | [
-284265.5
] | [
-13.023968696594238,
7.417604446411133,
-15.045087814331055,
-14.658770561218262,
-8.388338088989258,
-4.307690620422363,
38.12034606933594,
28.955379486083984,
-5.800614356994629,
-0.7778428792953491,
5.180490493774414,
4.7663092613220215,
-11.45591926574707,
-9.796489715576172,
-5.1385... |
[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] | [
-1.461614966392517,
-0.33117300271987915,
0.010920999571681023,
0.8040630221366882,
0.6734560132026672,
-0.03242599964141846,
2.2206950187683105,
0.16881200671195984,
0.0741719976067543,
-3.0368480682373047,
0.6775310039520264,
0.059932999312877655,
-1.6874970197677612,
1.8094940185546875,... | [
-284289.15625
] | [
23.109540939331055,
-81.95465087890625,
-5.376226902008057,
-26.37791633605957,
59.563480377197266,
-6.281967639923096,
29.30721092224121,
-27.207592010498047,
-10.422343254089355,
19.60631561279297,
24.477407455444336,
17.53814125061035,
-14.561319351196289,
-77.05564880371094,
45.14374... |
[H:8][C:3]1([O:14][C:1](=[N:10][H:4])[N:11]([O:12][C:2]([O:13]1)([H:6])[H:7])[H:5])[H:9] | [
-1.2496089935302734,
0.1434520035982132,
0.0408720001578331,
1.263260006904602,
-0.8893719911575317,
0.5881339907646179,
0.9934200048446655,
1.3138480186462402,
-0.3015170097351074,
-2.9091620445251465,
-0.56256502866745,
-0.1399179995059967,
-0.9395800232887268,
-2.084929943084717,
0.13... | [
-284218.6875
] | [
-53.12577438354492,
74.16217041015625,
30.816434860229492,
38.65221405029297,
-44.04829406738281,
7.55571985244751,
-8.194070816040039,
-15.519668579101562,
-43.39204025268555,
-1.0042481422424316,
11.19510269165039,
33.7543830871582,
-16.009719848632812,
108.117919921875,
-48.8190689086... |
[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] | [
1.3150830268859863,
0.21450600028038025,
-0.049407001584768295,
-0.04240500181913376,
0.3879840075969696,
0.5612540245056152,
-0.9286789894104004,
-0.5917930006980896,
-0.17894400656223297,
2.7461109161376953,
-1.2958099842071533,
-0.023009000346064568,
1.0805660486221313,
-1.6717100143432... | [
-284275.125
] | [
35.70377731323242,
-23.45627784729004,
79.17923736572266,
-65.0600814819336,
7.003514766693115,
-82.95935821533203,
-58.385284423828125,
-147.316650390625,
2.9704365730285645,
-54.752559661865234,
12.640748977661133,
63.21555709838867,
65.21036529541016,
25.75985336303711,
18.92449569702... |
[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] | [
3.2417900562286377,
-0.2571069896221161,
-0.05982000008225441,
0.9166219830513,
0.1804029941558838,
0.011660999618470669,
-1.342695951461792,
0.24824200570583344,
-0.1781740039587021,
3.397233009338379,
0.5956400036811829,
-0.7660769820213318,
3.3838109970092773,
0.2530139982700348,
1.02... | [
-284302.71875
] | [
-8.22445011138916,
72.66547393798828,
68.70458221435547,
90.79339599609375,
-7.868978023529053,
18.41193962097168,
-59.71736145019531,
-36.50364303588867,
33.452232360839844,
-5.471147060394287,
-22.549421310424805,
6.313901901245117,
9.462966918945312,
-29.734113693237305,
-56.568683624... |
[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] | [
-0.313495010137558,
-0.44323599338531494,
0.3724859952926636,
-0.4365740120410919,
1.0101319551467896,
0.8440390229225159,
2.001349925994873,
-0.6015040278434753,
-0.10100100189447403,
-3.0448930263519287,
-1.2473729848861694,
-0.5764750242233276,
-2.5920190811157227,
0.23563000559806824,
... | [
-284321.96875
] | [
3.092240571975708,
1.5978736877441406,
1.129690170288086,
29.566402435302734,
-3.496464490890503,
-9.175049781799316,
-12.376827239990234,
-16.618709564208984,
11.91091537475586,
0.9533313512802124,
12.5946683883667,
-2.7011687755584717,
0.1032375767827034,
0.1613321453332901,
-3.6190226... |
[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] | [
-1.2302379608154297,
0.3612790107727051,
-0.11579900234937668,
0.013415000401437283,
-0.41506001353263855,
-0.6276460289955139,
1.3037580251693726,
0.059202998876571655,
0.0835840031504631,
-2.6173720359802246,
0.0033309999853372574,
1.393815040588379,
-1.7166060209274292,
-1.4343030452728... | [
-284324.15625
] | [
75.68704986572266,
16.21461296081543,
41.328556060791016,
-42.85141372680664,
-12.912270545959473,
-11.820884704589844,
-52.084598541259766,
34.50630187988281,
-18.149925231933594,
-2.1144185066223145,
9.18259334564209,
-15.42505168914795,
-12.697831153869629,
84.47184753417969,
-71.1788... |
[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][H:4] | [
0.260562002658844,
-0.8318610191345215,
0.1856909990310669,
1.7159759998321533,
-0.12604999542236328,
0.09274700284004211,
-2.002458095550537,
-0.6055369973182678,
-0.4226920008659363,
-0.7358989715576172,
1.1129579544067383,
1.236744999885559,
0.32301199436187744,
-1.7747069597244263,
-... | [
-284285.0625
] | [
56.748783111572266,
1.4528785943984985,
-27.864046096801758,
-1.7808363437652588,
-54.341983795166016,
-41.676876068115234,
-81.7857894897461,
18.84552001953125,
78.22408294677734,
-9.496298789978027,
-23.139482498168945,
15.367857933044434,
7.937005996704102,
4.2685465812683105,
8.31322... |
[H+:9].[H:7]/[C:2](=[N:10]/[O:13]/[C:3](=[N:11]\[O-:14])/[H:8])/[C:1]([H:5])([H:6])[O:12][H:4] | [
-2.0262529850006104,
-0.7472350001335144,
0.33715999126434326,
-1.8633379936218262,
0.787335991859436,
0.07758600264787674,
1.52577805519104,
0.9176419973373413,
-0.24921199679374695,
-0.3542410135269165,
-1.1893409490585327,
-0.26472100615501404,
-2.962502956390381,
-1.094107985496521,
... | [
-284158.71875
] | [
10.679839134216309,
92.17455291748047,
-17.849241256713867,
14.806037902832031,
8.900399208068848,
34.84193420410156,
190.97393798828125,
45.693153381347656,
16.819814682006836,
-30.075267791748047,
-14.84539794921875,
-33.42738723754883,
-65.37200164794922,
-3.271846294403076,
17.205747... |
[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] | [
-2.9905788898468018,
-0.34747999906539917,
0.13366399705410004,
-0.5421519875526428,
0.06299500167369843,
-0.038782998919487,
2.8039419651031494,
-0.7227140069007874,
-0.03844799846410751,
-3.1825039386749268,
-0.338578999042511,
1.4210309982299805,
-3.2697949409484863,
0.6275910139083862,... | [
-284209.25
] | [
-27.718111038208008,
-31.03009796142578,
76.85513305664062,
35.65171813964844,
-112.20972442626953,
-16.338651657104492,
-63.539878845214844,
4.1219377517700195,
106.9466323852539,
30.096555709838867,
8.70539665222168,
-84.5699462890625,
-6.8742828369140625,
-11.699305534362793,
3.583011... |
[H+:9].[H:7]/[C:2](=[N:10]/[O:13]/[C:3](=[N:11]\[O-:14])/[H:8])/[C:1]([H:5])([H:6])[O:12][H:4] | [
2.1761438846588135,
0.3803139925003052,
0.6663870215415955,
1.940750002861023,
-0.8356710076332092,
-0.0510220006108284,
-1.4158090353012085,
-0.8565279841423035,
0.07077299803495407,
0.974731981754303,
1.8887050151824951,
-0.3611440062522888,
3.3796350955963135,
0.34588199853897095,
1.1... | [
-284133.8125
] | [
85.84890747070312,
68.9727554321289,
-3.583441972732544,
20.981399536132812,
-10.622416496276855,
20.24727439880371,
-105.04891967773438,
20.787023544311523,
6.772711277008057,
97.0975570678711,
-55.03669738769531,
-7.633627891540527,
-79.83533477783203,
14.576892852783203,
-48.736145019... |
[H+:8].[H:7][C-:3](/[C:2](=[N:11]/[O:14][H:9])/[O:12][C:1]([H:4])([H:5])[H:6])[N:10]=[O:13] | [
2.4962549209594727,
-0.9824050068855286,
-0.0075980001129209995,
0.21109400689601898,
-0.2167070060968399,
0.13469700515270233,
-1.0669410228729248,
-0.49600398540496826,
0.24164000153541565,
2.8782200813293457,
-1.0227750539779663,
1.1501100063323975,
2.779966115951538,
0.0331280007958412... | [
-284171.0625
] | [
36.26925277709961,
22.751264572143555,
-1.5443350076675415,
149.56570434570312,
165.00570678710938,
26.79730796813965,
-247.38641357421875,
-117.86006927490234,
-14.703384399414062,
-31.340164184570312,
9.185036659240723,
-63.966732025146484,
3.75746488571167,
-66.46414947509766,
38.4224... |
[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] | [
-1.058189034461975,
0.40642398595809937,
0.23293499648571014,
0.18982799351215363,
-0.22633400559425354,
0.657833993434906,
1.582584023475647,
-0.20719000697135925,
0.04307800158858299,
-1.9131330251693726,
1.840775966644287,
-0.6572679877281189,
-0.6236019730567932,
2.3590970039367676,
... | [
-284298.375
] | [
46.51963806152344,
23.09670639038086,
-12.761422157287598,
60.699134826660156,
-53.55046081542969,
96.12800598144531,
32.2264518737793,
8.89510726928711,
-43.500980377197266,
15.103374481201172,
4.297155857086182,
66.47056579589844,
53.60013961791992,
22.956928253173828,
4.97145843505859... |
[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] | [
3.024132013320923,
-0.471341997385025,
-0.005177999846637249,
1.7873049974441528,
0.3028300106525421,
0.018665000796318054,
-1.3333079814910889,
-0.9932569861412048,
-0.13621699810028076,
3.3521130084991455,
-0.4811519980430603,
1.0593140125274658,
2.7998790740966797,
-1.6432290077209473,
... | [
-284252.25
] | [
65.01974487304688,
-16.432157516479492,
-32.47560119628906,
-66.51374816894531,
2.4552104473114014,
-40.563594818115234,
27.251497268676758,
113.01236724853516,
45.254249572753906,
6.827317237854004,
-4.162139415740967,
-18.230422973632812,
19.165178298950195,
80.47510528564453,
17.90539... |
[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] | [
-1.3155900239944458,
0.17414799332618713,
-0.12282200157642365,
-0.05384400114417076,
-0.22683900594711304,
0.3849639892578125,
1.136206030845642,
0.38795900344848633,
-0.07804899662733078,
-1.9963070154190063,
2.234365940093994,
-0.3842119872570038,
-0.42853501439094543,
1.766317963600158... | [
-284215.6875
] | [
-115.69833374023438,
-118.50704956054688,
-0.19434303045272827,
33.20093536376953,
-187.7245635986328,
55.162288665771484,
138.92259216308594,
-50.41514587402344,
7.4133806228637695,
39.714359283447266,
-76.8545150756836,
56.600921630859375,
-82.5250244140625,
-1.564271092414856,
-35.325... |
[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] | [
-1.7427810430526733,
-0.23666200041770935,
0.052549999207258224,
0.6767979860305786,
0.1544879972934723,
0.0361349992454052,
1.916843056678772,
-0.7386119961738586,
0.27297499775886536,
-2.8905398845672607,
1.2893329858779907,
0.6372730135917664,
-1.2194310426712036,
1.6576019525527954,
... | [
-284347.1875
] | [
-15.14797306060791,
6.104700565338135,
-36.23515701293945,
48.22536849975586,
17.38280487060547,
-18.192665100097656,
2.728471040725708,
-32.754127502441406,
-44.71185302734375,
-1.6757110357284546,
6.885587215423584,
1.3111789226531982,
0.41572749614715576,
16.308107376098633,
4.2647376... |
[H:8][C:3](=[C:2]([H:7])[N:11]([C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[O:14][H:6])[H:9] | [
0.4650689959526062,
-0.2435320019721985,
-0.031031999737024307,
-1.8873540163040161,
0.1471720039844513,
-0.14386999607086182,
-2.4380431175231934,
-1.0126889944076538,
0.13297300040721893,
2.1565520763397217,
-1.2508150339126587,
-0.2058980017900467,
1.722862958908081,
1.4707399606704712,... | [
-284216.15625
] | [
-26.095203399658203,
-86.84274291992188,
-15.825482368469238,
-104.88845825195312,
-15.86725902557373,
-48.951881408691406,
-50.25948715209961,
-63.68804168701172,
56.02299880981445,
38.48727035522461,
44.9051628112793,
32.36167526245117,
-14.509968757629395,
-39.43212127685547,
-9.04987... |
[H+:9].[H:8][C:3](=[O:13])[O:12]/[C:2](=[N:11]\[O-:14])/[N:10]([H:7])[C:1]([H:4])([H:5])[H:6] | [
1.9019290208816528,
-1.6171770095825195,
0.3227280080318451,
0.3745090067386627,
0.20698900520801544,
-0.439191997051239,
-1.9261980056762695,
-0.22035099565982819,
-0.18294799327850342,
2.7022829055786133,
-1.56850004196167,
-0.6421229839324951,
1.8074320554733276,
-2.7433149814605713,
... | [
-284190.90625
] | [
18.956769943237305,
-8.919227600097656,
-23.333829879760742,
96.9602279663086,
-30.46160125732422,
83.3298110961914,
-185.60279846191406,
-97.09542846679688,
77.52169799804688,
-25.246318817138672,
-1.137664794921875,
86.47322082519531,
-2.665111541748047,
54.84574890136719,
-22.97614288... |
[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] | [
-1.6818759441375732,
-0.7214769721031189,
-0.03250600025057793,
0.5341339707374573,
-0.08708100020885468,
-0.0033710000570863485,
2.8036410808563232,
0.07157699763774872,
0.01931999996304512,
-3.9590530395507812,
0.08379600197076797,
0.46589699387550354,
-3.537105083465576,
1.6844539642333... | [
-284318.09375
] | [
-43.432518005371094,
48.7677116394043,
5.111843109130859,
-16.5207462310791,
-22.729244232177734,
-3.2482566833496094,
35.84358215332031,
-27.44161033630371,
2.4214110374450684,
14.664377212524414,
6.121246337890625,
-2.5168185234069824,
-2.6288135051727295,
6.0051589012146,
3.7541124820... |
[H:9][C:3](=[O:14])[O:13]/[C:2](=[N:11]/[H:8])/[N:10]([C:1]([H:4])([H:5])[H:6])[O:12][H:7] | [
-1.947113037109375,
-0.9469460248947144,
0.4708229899406433,
-0.48090100288391113,
0.8471029996871948,
0.026002999395132065,
2.034454107284546,
0.2906250059604645,
-0.07618299871683121,
-2.6202189922332764,
-0.8937579989433289,
-0.33125901222229004,
-2.2946300506591797,
0.2869330048561096,... | [
-284196.4375
] | [
-56.25718688964844,
54.43327713012695,
118.54078674316406,
-13.982327461242676,
-42.97015380859375,
-63.70555114746094,
12.610950469970703,
5.045802593231201,
90.90648651123047,
-32.98948287963867,
-19.383413314819336,
-25.170089721679688,
12.470772743225098,
-110.43346405029297,
-18.393... |
[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] | [
-3.013843059539795,
-0.4163770079612732,
0.2179429978132248,
0.20431900024414062,
0.3438279926776886,
0.0325700007379055,
1.4481120109558105,
-0.5029690265655518,
-0.062431998550891876,
-2.7771520614624023,
-0.8703539967536926,
1.1789979934692383,
-3.944591999053955,
0.16938899457454681,
... | [
-284285.375
] | [
-73.94076538085938,
-62.10022735595703,
-3.6429715156555176,
77.60133361816406,
77.81414031982422,
-19.6065673828125,
-57.93480682373047,
34.007808685302734,
29.568723678588867,
11.953575134277344,
9.319645881652832,
2.3149585723876953,
24.59224510192871,
7.297354221343994,
-9.5333528518... |
[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] | [
1.12716805934906,
-0.15474799275398254,
-0.06883399933576584,
-0.05343800038099289,
0.38060200214385986,
-0.6011030077934265,
-1.1484949588775635,
-0.32908299565315247,
0.25857600569725037,
2.6522350311279297,
0.6736770272254944,
1.0803200006484985,
1.4565329551696777,
1.8040720224380493,
... | [
-284298.4375
] | [
116.69912719726562,
109.54767608642578,
64.85599517822266,
-107.07051849365234,
49.14640808105469,
-55.150211334228516,
131.2046661376953,
-70.75597381591797,
-141.8940887451172,
34.6749382019043,
-12.27896499633789,
3.2194247245788574,
3.582035779953003,
-66.894287109375,
-0.38087978959... |
[H+:9].[H:7][C@@:2](/[C:1](=[N:11]\[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:13])[O-:14])[O:12][H:8] | [
-1.2083430290222168,
-0.2524389922618866,
-0.0035979999229311943,
-0.03965400159358978,
0.3758609890937805,
-0.7063630223274231,
1.2411160469055176,
-0.23532000184059143,
-0.12003900110721588,
-2.088047981262207,
-2.032252073287964,
0.358146995306015,
-0.1820569932460785,
-1.86078202724456... | [
-284284.375
] | [
-113.3472671508789,
111.10072326660156,
32.09408950805664,
26.15040397644043,
-32.28089904785156,
2.0593643188476562,
-0.8137483596801758,
33.35811233520508,
32.19984436035156,
-1.8128025531768799,
-3.2086336612701416,
10.847315788269043,
-95.24153900146484,
-13.028474807739258,
-4.30396... |
[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([H:7])[O:14][C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.502933979034424,
0.862151026725769,
0.14158600568771362,
-0.5548269748687744,
-0.5078080296516418,
0.0030610000248998404,
1.7829320430755615,
0.4810760021209717,
0.6318150162696838,
-1.923753023147583,
1.9955719709396362,
0.5959360003471375,
-3.1975350379943848,
0.19888299703598022,
0... | [
-284159
] | [
-1.4683618545532227,
11.517107009887695,
-18.370885848999023,
-139.04811096191406,
-7.42246675491333,
68.16930389404297,
54.78849411010742,
59.795066833496094,
-56.73570251464844,
-37.07500457763672,
-98.18860626220703,
-28.337608337402344,
49.92007827758789,
34.87323760986328,
-17.27389... |
[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] | [
0.8166030049324036,
1.230288028717041,
-0.6701430082321167,
-0.3878619968891144,
-0.01582299917936325,
0.9851409792900085,
-1.6435450315475464,
-0.06516700237989426,
0.09654799848794937,
1.566303014755249,
1.1404310464859009,
-1.382897973060608,
-0.13781000673770905,
1.4253439903259277,
... | [
-284268.75
] | [
3.2766001224517822,
45.54694366455078,
47.21129608154297,
-71.5228271484375,
11.868635177612305,
13.564261436462402,
-64.30748748779297,
-17.534992218017578,
-11.68065357208252,
27.18621253967285,
-20.72568702697754,
-30.61487579345703,
-1.2444859743118286,
0.13850626349449158,
9.4344463... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:12])[N:10]([H:7])[C:3](=[O:13])[N:11]([H:8])[O:14][H:9] | [
-1.463170051574707,
1.4342340230941772,
-0.3652710020542145,
-1.725111961364746,
-0.007375000044703484,
-0.001832999987527728,
0.7107499837875366,
-0.6424180269241333,
0.08650600165128708,
-0.7086020112037659,
1.4506579637527466,
-1.0724799633026123,
-1.33896005153656,
1.9175479412078857,
... | [
-284270.4375
] | [
-79.1700668334961,
-48.22936248779297,
44.30661392211914,
-72.8690414428711,
-79.88492584228516,
36.27489471435547,
141.38755798339844,
25.93790054321289,
-86.52912139892578,
27.147491455078125,
19.092266082763672,
-27.916940689086914,
18.87881088256836,
18.497957229614258,
9.64301586151... |
[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] | [
0.8456370234489441,
1.4220340251922607,
0.6308320164680481,
-0.4292509853839874,
-1.0002319812774658,
0.3295010030269623,
-1.767091989517212,
-0.09042999893426895,
0.062185000628232956,
1.6938660144805908,
1.4030100107192993,
1.3235009908676147,
1.3939119577407837,
2.2498888969421387,
-0... | [
-284222.25
] | [
152.05673217773438,
-21.097362518310547,
-65.85749816894531,
7.345122337341309,
35.91413879394531,
43.73722457885742,
-31.579227447509766,
-95.8245849609375,
-71.22708892822266,
-8.640498161315918,
1.9467718601226807,
12.738113403320312,
-45.09159469604492,
-62.53766632080078,
27.8204193... |
[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] | [
1.4679210186004639,
-0.40943801403045654,
-0.07299499958753586,
-0.7332479953765869,
0.7048199772834778,
0.15039199590682983,
-2.1226389408111572,
0.14247199892997742,
0.21046899259090424,
3.0989489555358887,
0.431784987449646,
-1.1665420532226562,
1.6256150007247925,
1.4948010444641113,
... | [
-284258.71875
] | [
-27.73012351989746,
-55.978328704833984,
88.2323226928711,
37.7302360534668,
16.40738868713379,
10.611751556396484,
-103.89473724365234,
10.454894065856934,
-1.5773423910140991,
-110.59025573730469,
32.518367767333984,
50.71605682373047,
-56.843971252441406,
120.0716552734375,
-4.8813586... |
[H:9][C:3](=[O:14])[O:13]/[C:2](=[N:11]/[H:8])/[N:10]([C:1]([H:4])([H:5])[H:6])[O:12][H:7] | [
-2.238945960998535,
-0.9498969912528992,
0.06970900297164917,
-0.5203080177307129,
0.7974979877471924,
0.09930499643087387,
1.8361860513687134,
0.19123899936676025,
-0.20742100477218628,
-3.2645070552825928,
-0.5374640226364136,
-0.4699310064315796,
-2.541965961456299,
-0.5488830208778381,... | [
-284232.125
] | [
-32.08894729614258,
-44.43622970581055,
-39.25173568725586,
54.461727142333984,
80.04698181152344,
-71.67473602294922,
55.76650619506836,
-20.859172821044922,
101.30525207519531,
77.06925964355469,
-17.285476684570312,
-15.302556991577148,
-22.068666458129883,
24.171640396118164,
93.9676... |
[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] | [
-2.0610671043395996,
0.13519400358200073,
0.052967000752687454,
-0.687686026096344,
0.7288470268249512,
-0.05119699984788895,
1.8586879968643188,
-0.3770120143890381,
-0.1387529969215393,
-0.673350989818573,
-1.3456740379333496,
-0.6272929906845093,
-2.8934359550476074,
0.16031299531459808... | [
-284242.53125
] | [
-44.185333251953125,
-54.652313232421875,
-48.23440933227539,
52.399681091308594,
72.27564239501953,
66.88114166259766,
51.504600524902344,
-44.96198654174805,
-203.53648376464844,
-80.85619354248047,
3.156188488006592,
52.53359603881836,
57.951744079589844,
13.35146713256836,
-20.349983... |
[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] | [
-0.2719460129737854,
-0.3919920027256012,
0.5119699835777283,
-0.3513459861278534,
1.117684006690979,
0.8766869902610779,
1.8751959800720215,
-0.6104210019111633,
-0.1804399937391281,
-2.8962180614471436,
-1.362367033958435,
-0.6992020010948181,
-2.623939037322998,
0.23618599772453308,
-... | [
-284315.21875
] | [
9.941658020019531,
53.930328369140625,
27.303518295288086,
2.8923301696777344,
-54.94826889038086,
13.917673110961914,
17.662277221679688,
34.97692108154297,
-1.7230489253997803,
15.231706619262695,
9.819226264953613,
0.9615716338157654,
18.949251174926758,
-1.9825090169906616,
8.1924571... |
[H:4][C:1]([H:5])([H:6])[O:12]/[C:2](=[N:10]\[O:13][H:7])/[C:3](=[O:14])[N:11]([H:8])[H:9] | [
1.9116740226745605,
-1.3863929510116577,
0.24373400211334229,
0.04286300018429756,
0.023259999230504036,
0.032958000898361206,
-1.414451003074646,
0.07967399805784225,
0.16006800532341003,
2.0510029792785645,
-0.8333349823951721,
1.237333059310913,
2.500365972518921,
-1.1716099977493286,
... | [
-284264.21875
] | [
56.10915756225586,
-7.329575061798096,
54.911407470703125,
73.03250885009766,
-31.93514633178711,
-25.54938507080078,
-106.5000991821289,
78.757568359375,
-28.512556076049805,
8.786696434020996,
0.5666801333427429,
-41.821006774902344,
30.938175201416016,
5.934210300445557,
17.6099910736... |
[H:9][C:3](=[O:14])[N:11]([H:8])[C:2](=[O:13])[N:10]([H:7])[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.9178740978240967,
0.2745800018310547,
0.4128200113773346,
0.06244000047445297,
-0.038513001054525375,
0.10949599742889404,
2.68790602684021,
-0.4124450087547302,
-0.0039530000649392605,
-2.204571008682251,
0.6420699954032898,
1.431609034538269,
-3.891124963760376,
-0.4538789987564087,
... | [
-284237.125
] | [
-50.20824432373047,
40.45404052734375,
83.90670776367188,
9.023117065429688,
95.69425964355469,
-47.6053352355957,
-19.6202392578125,
161.37306213378906,
-13.149958610534668,
-54.859012603759766,
-19.479646682739258,
-71.93972778320312,
73.76565551757812,
32.07399368286133,
-39.516044616... |
[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] | [
2.0910849571228027,
-1.5601849555969238,
-0.020106999203562737,
1.002763032913208,
-0.5959190130233765,
-0.032322000712156296,
-2.2470450401306152,
0.32096099853515625,
-0.1842080056667328,
2.8037610054016113,
-1.2725939750671387,
-0.8222560286521912,
1.8438140153884888,
-2.606976985931396... | [
-284179.40625
] | [
105.40515899658203,
-7.014955520629883,
9.247173309326172,
-18.088964462280273,
7.236701965332031,
15.950302124023438,
-62.51297378540039,
-173.5516357421875,
109.40279388427734,
-23.287778854370117,
-10.171723365783691,
-11.815760612487793,
-0.4671138823032379,
0.4757549464702606,
12.47... |
[H:4][C:1]([H:5])([H:6])[C:2](=[N:11][O:14][H:9])[O:12][C:3](=[O:13])[N:10]([H:7])[H:8] | [
-1.0323799848556519,
1.3768210411071777,
-0.5843690037727356,
-0.6557639837265015,
0.002503999974578619,
-0.4164929986000061,
1.4912819862365723,
0.013632000423967838,
0.20472800731658936,
-0.8463150262832642,
2.0456550121307373,
0.19288000464439392,
-1.9939520359039307,
1.308698058128357,... | [
-284256.625
] | [
101.31607818603516,
44.68708419799805,
-94.93529510498047,
-17.839406967163086,
-167.29010009765625,
51.81006622314453,
-52.04766082763672,
-1.8143808841705322,
65.11690521240234,
4.0174760818481445,
16.22719383239746,
37.37971115112305,
-91.29459381103516,
6.129727363586426,
-14.0496826... |
[H+:8].[H:6][C:2]([H:7])(/[C:1](=[N:11]/[O:14][H:9])/[N:10]([H:4])[H:5])[C:3](=[O:12])[O-:13] | [
-0.8685029745101929,
0.549796998500824,
-0.041829001158475876,
0.5790960192680359,
0.9467179775238037,
0.17174699902534485,
1.73552405834198,
-0.13869400322437286,
0.0563649982213974,
-1.7389329671859741,
2.392148971557617,
-0.4958589971065521,
-2.760762929916382,
1.0518419742584229,
0.1... | [
-284280.375
] | [
71.22311401367188,
-37.90576171875,
18.22750473022461,
40.689064025878906,
89.94388580322266,
37.33058166503906,
68.08149719238281,
116.42147064208984,
-50.560462951660156,
-2.2158963680267334,
-43.00019073486328,
20.968597412109375,
-4.911561489105225,
6.528477191925049,
-8.988874435424... |
[H:8][C:3]1([O:14]/[C:1](=[N:10]/[H:4])/[N:11]([O:12][C:2]([O:13]1)([H:6])[H:7])[H:5])[H:9] | [
1.3013739585876465,
-0.08764199912548065,
-0.016137000173330307,
-1.43339204788208,
0.5684090256690979,
0.6827719807624817,
-0.6569960117340088,
-1.237684965133667,
-0.5469899773597717,
3.0569100379943848,
0.7186729907989502,
-0.04984699934720993,
1.228134036064148,
1.9198750257492065,
-... | [
-284244.25
] | [
-47.05706787109375,
-21.61915397644043,
73.5898208618164,
61.28114700317383,
-58.20949935913086,
29.812673568725586,
25.076797485351562,
-20.132905960083008,
-42.620849609375,
-16.77365493774414,
-17.005529403686523,
13.231185913085938,
-54.974945068359375,
-67.56803894042969,
-9.5829515... |
[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] | [
3.538707971572876,
0.5569130182266235,
0.4419260025024414,
0.3098379969596863,
-0.8889859914779663,
-0.4458180069923401,
-2.744191884994507,
0.618815004825592,
-0.1596429944038391,
3.7712459564208984,
1.6713999509811401,
-0.1705549955368042,
4.072075843811035,
-0.16378599405288696,
1.384... | [
-284154.84375
] | [
-69.52741241455078,
28.03395652770996,
-86.4028091430664,
-4.771656036376953,
29.23987579345703,
-52.98457717895508,
-7.9814934730529785,
-54.54726791381836,
20.059810638427734,
18.104782104492188,
-73.73367309570312,
65.94760131835938,
-43.6512565612793,
54.59315490722656,
-73.583862304... |
[H+:6].[H:7][C-:3]([O-:14])[O:13][C:2]#[N+:10][N:11]([H:8])[H:9].[H:4][C:1](=[O:12])[H:5] | [
0.11822900176048279,
1.9850740432739258,
0.6829180121421814,
-0.3811799883842468,
0.033594999462366104,
-0.3353250026702881,
2.085408926010132,
-0.3813750147819519,
-0.22521300613880157,
0.5134890079498291,
3.0331718921661377,
0.07394199818372726,
0.904367983341217,
1.0856939554214478,
0... | [
-284156.9375
] | [
-25.213172912597656,
69.3193359375,
16.790294647216797,
-100.67911529541016,
-6.895064353942871,
-44.067134857177734,
-8.246284484863281,
-144.64703369140625,
65.01651763916016,
-15.042470932006836,
-77.35574340820312,
50.09015655517578,
-46.65553283691406,
72.81978607177734,
-2.42235732... |
[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] | [
1.5170669555664062,
-0.3301900029182434,
-0.0016720000421628356,
-0.6466339826583862,
0.465472012758255,
-0.24049599468708038,
-2.171109914779663,
0.26279500126838684,
-0.3003840148448944,
1.0634369850158691,
0.7013059854507446,
1.6844849586486816,
2.974703073501587,
0.5027440190315247,
... | [
-284297.6875
] | [
32.85243225097656,
-35.75611114501953,
-15.788336753845215,
8.754029273986816,
99.92762756347656,
-2.0656113624572754,
13.767401695251465,
-9.385544776916504,
5.448175430297852,
95.2961196899414,
-7.970462799072266,
-48.420841217041016,
-64.03272247314453,
-11.273382186889648,
-44.311965... |
[H:7]/[C:2](=[N:10]\[O:13]/[C:3](=[N:11]\[O:14][H:9])/[H:8])/[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.2242109775543213,
1.152392029762268,
0.039055000990629196,
-1.3937979936599731,
-1.0022879838943481,
-0.015061999671161175,
2.0507700443267822,
-0.6328619718551636,
0.10031899809837341,
-1.5964529514312744,
1.4364689588546753,
0.9169319868087769,
-1.7595579624176025,
1.4331090450286865,... | [
-284255.78125
] | [
-25.004281997680664,
-3.840695381164551,
47.35414505004883,
38.03270721435547,
28.63813591003418,
-2.285475492477417,
-2.605245351791382,
-59.95465087890625,
-4.831803321838379,
-6.079893112182617,
-9.725390434265137,
-16.845870971679688,
8.269027709960938,
10.714723587036133,
-20.912321... |
[H:8][C:3]1=[N:10][O:13][C:2]([O:12][C:1]([O:14][N:11]1[H:9])([H:4])[H:5])([H:6])[H:7] | [
1.6826519966125488,
0.5979179739952087,
-0.027932999655604362,
0.3340969979763031,
-1.3625470399856567,
0.42131999135017395,
-1.5779709815979004,
0.5954880118370056,
0.18195399641990662,
2.4781858921051025,
0.7997959852218628,
-0.8735160231590271,
1.8793859481811523,
1.1307220458984375,
... | [
-284207.125
] | [
1.5525171756744385,
30.918642044067383,
33.17652130126953,
-44.79916763305664,
25.411361694335938,
-14.218195915222168,
-52.581600189208984,
-72.37007904052734,
36.050636291503906,
-35.748809814453125,
-11.205241203308105,
46.7137336730957,
2.142523765563965,
-28.71946907043457,
-56.6983... |
[H:8][C:3](=[O:13])[N:10]([H:7])/[C:2](=[N:11]\[O:14][H:9])/[C:1]([H:5])([H:6])[O:12][H:4] | [
1.888350009918213,
0.4020330011844635,
0.5595999956130981,
0.4630639851093292,
0.41890600323677063,
0.05408100038766861,
-1.2863099575042725,
-1.2017689943313599,
-0.06238999962806702,
2.9969329833984375,
-0.48104798793792725,
-0.9579070210456848,
1.8486119508743286,
0.211884006857872,
1... | [
-284263.3125
] | [
19.256542205810547,
28.507280349731445,
5.2603912353515625,
43.78937530517578,
-2.022117853164673,
-11.94906997680664,
-69.94667053222656,
-75.1702880859375,
20.055105209350586,
-19.05400276184082,
9.702290534973145,
32.95121383666992,
10.296215057373047,
-3.741927146911621,
-33.63613891... |
[H+:8].[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] | [
-0.38868099451065063,
-0.11524699628353119,
0.2940559983253479,
0.18607699871063232,
1.3619509935379028,
0.35531699657440186,
1.8405779600143433,
-0.8171709775924683,
-0.012635000050067902,
-2.8721370697021484,
-1.836691975593567,
-0.8687260150909424,
-1.5569080114364624,
-2.47502088546752... | [
-284200.34375
] | [
118.5053482055664,
98.27167510986328,
27.363784790039062,
-114.93834686279297,
1.62610924243927,
-43.79759216308594,
91.12334442138672,
-27.020450592041016,
18.81393051147461,
82.0677490234375,
54.9691047668457,
56.66415786743164,
-25.24407958984375,
105.12005615234375,
-44.2567024230957... |
[H+:6].[H:4][C:1](=[C:2]([N-:11][O:14][H:9])[N:10]([H:7])[O:12][C:3](=[O:13])[H:8])[H:5] | [
-0.28134599328041077,
1.7971140146255493,
-0.16546699404716492,
-0.9982550144195557,
0.45188799500465393,
-0.3075459897518158,
2.2921340465545654,
0.0393190011382103,
0.36770200729370117,
0.7954970002174377,
2.001312017440796,
-0.6106929779052734,
-0.9304829835891724,
2.600756883621216,
... | [
-284171.75
] | [
-56.82345962524414,
100.34209442138672,
6.890540599822998,
-66.4271469116211,
-8.430047988891602,
37.193748474121094,
-19.796934127807617,
-174.14407348632812,
-142.51800537109375,
-53.16530990600586,
-23.79192352294922,
26.767292022705078,
25.593042373657227,
-36.045860290527344,
29.619... |
[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] | [
-1.442365050315857,
-0.3428359925746918,
-0.0009069999796338379,
0.7573540210723877,
0.6383399963378906,
-0.15126900374889374,
2.0970571041107178,
0.017640000209212303,
-0.08532799780368805,
-2.877553939819336,
0.9296519756317139,
0.40187299251556396,
-1.413849949836731,
1.6488929986953735... | [
-284337.0625
] | [
-44.02166748046875,
-3.511659622192383,
-22.300642013549805,
-14.61556339263916,
27.170488357543945,
-19.459226608276367,
53.3151969909668,
23.540517807006836,
-48.181983947753906,
-8.418803215026855,
-5.520777225494385,
4.542370319366455,
-8.65559196472168,
-32.90478515625,
7.2409210205... |
[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][H:8] | [
0.8026250004768372,
2.019670009613037,
0.5133159756660461,
0.6447219848632812,
0.5020840167999268,
0.06834299862384796,
-1.0565299987792969,
-1.0290780067443848,
0.15318399667739868,
2.0112030506134033,
2.242816925048828,
0.5241619944572449,
0.2750389873981476,
2.178852081298828,
1.54973... | [
-284193.84375
] | [
41.02490234375,
-0.9678375124931335,
25.078659057617188,
64.52091979980469,
-43.498390197753906,
-50.99677276611328,
-122.24212646484375,
-48.23527145385742,
56.99653625488281,
-72.39399719238281,
-24.039100646972656,
14.670586585998535,
30.042680740356445,
-6.78086519241333,
-44.7248191... |
[H+:9].[H:7][C:3](=[N+:10]=[N:11][H:8])[O:14][C-:2]([O-:13])[O:12][C:1]([H:4])([H:5])[H:6] | [
3.224864959716797,
-0.1608240008354187,
0.22559699416160583,
0.9528430104255676,
0.10883399844169617,
-0.0977030023932457,
-1.275117039680481,
0.21325699985027313,
0.028008999302983284,
2.985840082168579,
0.611735999584198,
1.0676440000534058,
3.618927001953125,
0.4165250062942505,
-0.50... | [
-284230.25
] | [
-27.11185646057129,
-22.14925765991211,
45.61949157714844,
65.02136993408203,
52.70997619628906,
-3.424116373062134,
-57.79856491088867,
-17.33931541442871,
-4.800596237182617,
13.707926750183105,
-48.49600601196289,
-23.928874969482422,
31.03446388244629,
44.37005615234375,
-56.40792465... |
[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] | [
3.11240291595459,
-0.7988319993019104,
0.194349005818367,
1.9517910480499268,
0.1466369926929474,
0.043216001242399216,
-1.3041809797286987,
-0.23313400149345398,
-0.1140810027718544,
4.07545280456543,
-0.23602400720119476,
0.422419011592865,
3.2164359092712402,
-1.3864740133285522,
-0.6... | [
-284277.75
] | [
23.142738342285156,
18.696369171142578,
4.5337233543396,
22.22245979309082,
-9.41988468170166,
3.2534637451171875,
13.364001274108887,
-4.5400238037109375,
5.716821670532227,
-34.026981353759766,
-14.524432182312012,
-8.807437896728516,
4.455587387084961,
-7.965088844299316,
-11.38019180... |
[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][H:4] | [
-0.037443000823259354,
-0.6086699962615967,
0.030215999111533165,
-1.5436110496520996,
-0.1314689964056015,
-0.07001499831676483,
2.151141881942749,
0.017026999965310097,
-0.1478230059146881,
-0.2587119936943054,
1.804414987564087,
-0.19866299629211426,
0.048222001641988754,
-1.27497899532... | [
-284290.96875
] | [
-76.2294692993164,
-6.583528995513916,
3.954850673675537,
29.515329360961914,
1.250920295715332,
25.737728118896484,
1.8985528945922852,
18.828022003173828,
-4.0799336433410645,
-21.602203369140625,
16.152965545654297,
-8.810229301452637,
13.030659675598145,
17.25682830810547,
15.1831445... |
[H:6][C:2]1([O:12][C:1](=[N:11][N:10]([H:4])[H:5])[O:14][C:3]([O:13]1)([H:8])[H:9])[H:7] | [
0.6113870143890381,
-0.2963489890098572,
0.017966000363230705,
-1.7341779470443726,
-0.9101380109786987,
0.23395100235939026,
-1.251932978630066,
1.3071869611740112,
0.13376399874687195,
2.6796300411224365,
1.041787028312683,
-0.5223060250282288,
3.666304111480713,
-0.2244189977645874,
-... | [
-284299.21875
] | [
3.6121816635131836,
1.0914546251296997,
10.698427200317383,
23.969470977783203,
-9.322538375854492,
-46.35343551635742,
28.526233673095703,
-26.29181480407715,
-71.77762603759766,
-10.84081745147705,
41.420841217041016,
-22.66830825805664,
-12.510647773742676,
6.674312114715576,
11.05317... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.