smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[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] | [
0.7295910120010376,
0.041489001363515854,
1.0150099992752075,
1.4182640314102173,
-0.06343399733304977,
-0.16019600629806519,
-1.1868900060653687,
-0.9251109957695007,
0.040778998285532,
-1.9105730056762695,
1.7739440202713013,
0.48455700278282166,
0.9477199912071228,
-0.7989299893379211,
... | [
-284236.28125
] | [
-51.54474639892578,
75.95649719238281,
67.40301513671875,
89.27342987060547,
-75.86697387695312,
-35.792091369628906,
-53.45720672607422,
-27.53691864013672,
30.77934455871582,
66.09451293945312,
-6.851773738861084,
-33.08686447143555,
-24.550678253173828,
-18.93303680419922,
9.343674659... |
[H+:4].[H+:5].[H:6]/[C-:1]=[C:2](\[N:10](/[C:3](=[N:11]\[O:14][H:9])/[H:8])[O:13][H:7])/[O-:12] | [
-2.339590072631836,
1.080275058746338,
0.1844799965620041,
-1.3758690357208252,
-0.06525400280952454,
-0.17176400125026703,
0.8378430008888245,
1.1279079914093018,
-0.23954300582408905,
-3.2555480003356934,
0.4010370075702667,
0.9918169975280762,
-2.885175943374634,
1.8296719789505005,
-... | [
-284148.96875
] | [
-53.11871337890625,
43.848114013671875,
-5.169609546661377,
-69.04228973388672,
-84.01780700683594,
103.0229721069336,
96.6211929321289,
84.49446868896484,
16.867637634277344,
68.87652587890625,
64.38722229003906,
-66.8254623413086,
34.13653564453125,
-71.2356185913086,
64.78445434570312... |
[H+:4].[H:9][C:3](=[O:14])[N:11]([C:2]([H:6])([H:7])/[C:1](=[N:10]/[H:5])/[O-:12])[O:13][H:8] | [
1.4505720138549805,
-0.14487899839878082,
-0.08690399676561356,
0.15773800015449524,
-0.602961003780365,
0.7874720096588135,
-1.9865599870681763,
0.03667899966239929,
-0.5325289964675903,
2.310839891433716,
-2.14743709564209,
-0.2697719931602478,
3.54313588142395,
-0.46169498562812805,
-... | [
-284212.53125
] | [
13.911149978637695,
74.53956604003906,
-21.368297576904297,
47.03349304199219,
-57.021881103515625,
-59.79846954345703,
-71.97689056396484,
-134.40403747558594,
59.61772155761719,
40.58701705932617,
119.27603149414062,
18.466325759887695,
-87.9368667602539,
-46.56345748901367,
44.4955825... |
[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] | [
-1.7680460214614868,
0.31205999851226807,
0.14412899315357208,
-0.4417800009250641,
0.795399010181427,
0.07825800031423569,
1.7230910062789917,
-0.4001159965991974,
-0.24365800619125366,
-1.4507269859313965,
-1.3610069751739502,
-0.960722029209137,
-2.176119089126587,
0.6616050004959106,
... | [
-284273.8125
] | [
-61.94548034667969,
3.3490729331970215,
-78.26642608642578,
79.119384765625,
4.155991077423096,
9.507638931274414,
-35.88700866699219,
-76.1651840209961,
-126.11344909667969,
-1.0708260536193848,
19.17717170715332,
17.065608978271484,
-20.39592933654785,
-14.265406608581543,
28.994056701... |
[H+:6].[H:7]/[C:2](=[C:1](\[H:5])/[O:12][H:4])/[N-:10][O:13]/[C:3](=[N:11]\[O:14][H:9])/[H:8] | [
2.056847095489502,
0.46954599022865295,
0.5156540274620056,
1.8049319982528687,
-0.8335949778556824,
-0.20457999408245087,
-1.387563943862915,
-0.9091089963912964,
0.0673229992389679,
0.8265020251274109,
1.832034945487976,
-0.20566800236701965,
3.201920986175537,
0.8664699792861938,
1.03... | [
-284188.625
] | [
-25.551624298095703,
65.53983306884766,
51.74886703491211,
54.2669792175293,
-83.39956665039062,
-15.883279800415039,
16.79490852355957,
78.99689483642578,
15.673978805541992,
25.11172866821289,
-6.0077738761901855,
-12.070036888122559,
-81.56474304199219,
-50.35292053222656,
-38.7707901... |
[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] | [
-0.272040992975235,
0.13327999413013458,
1.2758530378341675,
-1.3603570461273193,
-0.47749701142311096,
0.15344500541687012,
1.7645599842071533,
0.04513600096106529,
-0.129054993391037,
0.46685299277305603,
2.4264159202575684,
0.07987900078296661,
-1.0648930072784424,
1.681095004081726,
... | [
-284260.46875
] | [
15.576940536499023,
-12.995643615722656,
-65.4167709350586,
55.823455810546875,
-22.635879516601562,
-18.73955726623535,
27.161319732666016,
108.81702423095703,
-36.050437927246094,
-17.385950088500977,
55.27111053466797,
5.721611499786377,
111.53718566894531,
19.75428581237793,
-5.44032... |
[H+:9].[H:6][C:2]([H:7])(/[C:1](=[N:11]/[O-:14])/[N:10]([H:4])[H:5])[C:3](=[O:13])[O:12][H:8] | [
0.8573600053787231,
0.5355989933013916,
0.26050499081611633,
-0.7352700233459473,
0.8470399975776672,
0.4205609858036041,
-1.8623559474945068,
-0.14943499863147736,
-0.04123099893331528,
1.4914389848709106,
2.468717098236084,
-0.15196900069713593,
2.6726419925689697,
1.3218200206756592,
... | [
-284267.1875
] | [
-42.79441452026367,
-57.90238952636719,
-21.334596633911133,
58.23490905761719,
-29.244199752807617,
-53.22079086303711,
-0.902032732963562,
65.86033630371094,
-11.554948806762695,
-20.531152725219727,
19.00965118408203,
6.530541896820068,
-12.089556694030762,
-9.887145042419434,
-1.1113... |
[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] | [
2.088254928588867,
-0.6748290061950684,
-0.5283949971199036,
-0.09489800035953522,
0.9456290006637573,
-0.06387300044298172,
-1.5944620370864868,
-0.8517400026321411,
-0.4396030008792877,
1.9379470348358154,
-1.8302580118179321,
-1.236011028289795,
1.8874659538269043,
0.11519099771976471,
... | [
-284235.5
] | [
42.319252014160156,
-81.67852020263672,
-2.3619635105133057,
16.03638458251953,
7.97373104095459,
38.865089416503906,
55.15739822387695,
9.570391654968262,
-27.297210693359375,
27.713756561279297,
81.30905151367188,
52.983280181884766,
5.289717674255371,
-28.6737117767334,
62.48396682739... |
[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] | [
-2.4845900535583496,
-0.5426750183105469,
0.336542010307312,
0.441897988319397,
0.8364199995994568,
0.21625900268554688,
1.4409339427947998,
-1.1730129718780518,
0.2609440088272095,
-3.1319079399108887,
-1.4381940364837646,
-0.03819499909877777,
-1.9609040021896362,
-0.6467940211296082,
... | [
-284286.40625
] | [
-74.39891052246094,
-20.443933486938477,
9.11991024017334,
-31.62042236328125,
78.5164566040039,
-47.90827178955078,
24.048280715942383,
9.546268463134766,
-46.86603927612305,
29.375179290771484,
32.26116943359375,
25.78211212158203,
-5.494778156280518,
-20.67983627319336,
42.68027877807... |
[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] | [
2.608093023300171,
-0.4015119969844818,
0.38950100541114807,
0.4382669925689697,
0.001765000051818788,
-0.07832799851894379,
-1.5785770416259766,
-0.9732969999313354,
-0.15374499559402466,
3.048875093460083,
0.35224899649620056,
-0.17680999636650085,
3.385174036026001,
-1.3495359420776367,... | [
-284241.65625
] | [
28.550148010253906,
-87.25594329833984,
-69.84920501708984,
11.974092483520508,
-97.79793548583984,
-104.58560180664062,
-68.0205307006836,
-49.085487365722656,
34.4749641418457,
29.016334533691406,
31.883920669555664,
-36.384727478027344,
-44.6013069152832,
61.003379821777344,
40.341434... |
[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] | [
-0.48784300684928894,
-0.2874720096588135,
-0.21939800679683685,
1.693297028541565,
-0.883916974067688,
0.2806810140609741,
0.9540259838104248,
1.2549309730529785,
0.2497979998588562,
-2.582206964492798,
1.1334069967269897,
0.40387099981307983,
-3.54744291305542,
-0.16063399612903595,
0.... | [
-284289.3125
] | [
-117.3074951171875,
-64.90789794921875,
42.53515625,
-45.68147659301758,
6.627782821655273,
50.29927444458008,
1.819061279296875,
45.39095687866211,
-2.632464647293091,
6.3985466957092285,
-20.94392204284668,
-10.270800590515137,
-32.410823822021484,
-26.964101791381836,
21.7325763702392... |
[H+:9].[H:6][C:2]([H:7])(/[C:1](=[N:11]/[N:10]([H:4])[H:5])/[O:13][C-:3]=[O:14])[O:12][H:8] | [
-0.4064120054244995,
0.0883219987154007,
-0.37650200724601746,
-0.7644370198249817,
-1.328719973564148,
-0.1026030033826828,
2.1324479579925537,
-0.4807159900665283,
-0.28683900833129883,
-1.2433170080184937,
2.9161300659179688,
0.20175699889659882,
0.31917598843574524,
2.4580399990081787,... | [
-284198.65625
] | [
97.42244720458984,
-15.878313064575195,
-10.25020694732666,
-7.716850280761719,
10.555795669555664,
-21.98238754272461,
-90.15291595458984,
16.884910583496094,
120.859619140625,
19.901342391967773,
8.678499221801758,
1.7532910108566284,
48.0041389465332,
15.340824127197266,
-42.088134765... |
[H:4][C:1]([H:5])([H:6])[N:10]=[C:2]([C:3](=[O:14])[O:13][H:9])[N:11]([H:7])[O:12][H:8] | [
-2.332705020904541,
-0.6650769710540771,
0.350629985332489,
0.14517199993133545,
-0.6330639719963074,
0.052799999713897705,
-0.24560700356960297,
0.9143980145454407,
0.006657999940216541,
-3.0586190223693848,
-0.3001079857349396,
-0.5861859917640686,
-2.338620901107788,
0.26183798909187317... | [
-284227.9375
] | [
-26.85491371154785,
0.03725019469857216,
4.571092128753662,
-202.47560119628906,
-28.93853759765625,
-22.159252166748047,
-48.085227966308594,
67.08097839355469,
-86.28443145751953,
50.2833251953125,
-34.5562744140625,
60.22163391113281,
17.53114891052246,
-49.02058410644531,
-48.4768257... |
[H+:5].[H+:9].[H:4][C:1](=[C:2]([O-:12])[O:13]/[N:10]=[C:3](\[H:7])/[N:11]([H:8])[O-:14])[H:6] | [
3.1408369541168213,
-0.7409539818763733,
0.34564998745918274,
2.0007050037384033,
0.13953199982643127,
0.05172700062394142,
-1.3364779949188232,
-0.43921899795532227,
-0.45010900497436523,
4.004353046417236,
-0.25776201486587524,
1.0300979614257812,
3.970088005065918,
-1.1507400274276733,
... | [
-284149
] | [
91.60990142822266,
-98.82408142089844,
25.08069610595703,
-15.590791702270508,
64.79851531982422,
-35.01922607421875,
-30.32939338684082,
18.179092407226562,
71.31951904296875,
-59.77581024169922,
-12.247089385986328,
-36.956939697265625,
-77.65392303466797,
26.100923538208008,
68.002891... |
[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] | [
2.982913017272949,
0.17742499709129333,
0.4346280097961426,
-0.13332900404930115,
-0.2011529952287674,
-0.07566100358963013,
-2.032860040664673,
0.9262250065803528,
-0.11303099989891052,
3.532773017883301,
-0.7683929800987244,
0.530875027179718,
3.6307311058044434,
0.91771000623703,
0.05... | [
-284234.90625
] | [
-28.373790740966797,
1.4023104906082153,
10.276009559631348,
31.845504760742188,
-41.273765563964844,
-6.339929103851318,
14.803001403808594,
-38.49576187133789,
-29.117280960083008,
-9.629467964172363,
-0.8397415280342102,
-6.504179954528809,
27.091115951538086,
26.345726013183594,
11.2... |
[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] | [
-1.6493279933929443,
1.4685219526290894,
0.12876400351524353,
0.5300779938697815,
0.4241200089454651,
-0.8654559850692749,
1.6717900037765503,
-0.03872999921441078,
0.030288999900221825,
-2.4283270835876465,
1.1808719635009766,
0.8247100114822388,
-1.1057510375976562,
2.155853033065796,
... | [
-284297.8125
] | [
15.66691780090332,
7.132966041564941,
-6.908653736114502,
-20.005796432495117,
62.150978088378906,
57.633941650390625,
30.903650283813477,
-15.527373313903809,
-44.65467834472656,
-14.280281066894531,
-10.503252983093262,
-15.993108749389648,
12.904688835144043,
7.913189888000488,
-6.133... |
[H+:8].[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] | [
2.1593410968780518,
-1.5121469497680664,
-0.05312100052833557,
0.9923539757728577,
-0.48367300629615784,
-0.039480000734329224,
-2.2938380241394043,
0.28077900409698486,
0.15938700735569,
2.690706968307495,
-1.3729740381240845,
-0.9499850273132324,
1.8426300287246704,
-2.6167309284210205,
... | [
-284145.09375
] | [
-36.00348663330078,
-50.69424057006836,
57.33795166015625,
99.24842834472656,
20.22185516357422,
67.35082244873047,
-71.82051849365234,
-58.439697265625,
25.836315155029297,
9.836809158325195,
-8.395025253295898,
-33.328914642333984,
11.298798561096191,
48.550506591796875,
-28.1980438232... |
[H+:6].[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N-:11]/[C:1](=[N:10]\[O:12][H:4])/[H:5] | [
-1.7375839948654175,
-0.755424976348877,
0.3746820092201233,
1.6499639749526978,
-0.8544520139694214,
-0.37562501430511475,
2.0594379901885986,
0.3694069981575012,
0.313977986574173,
-0.4561229944229126,
1.0449680089950562,
-0.04560299962759018,
-2.466620922088623,
-1.7736079692840576,
0... | [
-284170.6875
] | [
3.119140863418579,
-128.6627655029297,
9.60170841217041,
12.245138168334961,
-39.63148498535156,
-122.26380920410156,
-29.968181610107422,
133.35165405273438,
47.566986083984375,
-56.1743049621582,
32.7778205871582,
-10.444376945495605,
60.88517379760742,
63.70478057861328,
33.9262123107... |
[H+:9].[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] | [
3.2188560962677,
-0.5382689833641052,
-0.12296999990940094,
1.8850040435791016,
0.3090890049934387,
0.05209200084209442,
-1.266124963760376,
-0.6707350015640259,
-0.30767199397087097,
3.3818728923797607,
-0.757764995098114,
1.0461599826812744,
2.7213010787963867,
-1.4193099737167358,
-0.... | [
-284203.71875
] | [
-21.553638458251953,
16.79566192626953,
60.908504486083984,
35.08573913574219,
-4.880551338195801,
-58.997779846191406,
50.09807586669922,
28.228771209716797,
105.86089324951172,
6.893579483032227,
-3.366089344024658,
-63.77193832397461,
38.6868896484375,
14.106325149536133,
10.227374076... |
[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] | [
2.423110008239746,
0.29357901215553284,
-0.16965800523757935,
0.044780999422073364,
0.5911819934844971,
-0.07442999631166458,
-1.3521050214767456,
0.007788000162690878,
-0.0587179996073246,
2.5152530670166016,
1.127524971961975,
-0.9015489816665649,
3.2253239154815674,
-0.48225900530815125... | [
-284318.90625
] | [
38.540584564208984,
-3.641300678253174,
-7.306851387023926,
-11.726759910583496,
15.39002799987793,
5.398987293243408,
-15.432126998901367,
-11.263259887695312,
27.867197036743164,
-7.537956237792969,
-14.553428649902344,
13.293368339538574,
-33.796165466308594,
22.625253677368164,
11.34... |
[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] | [
2.06699800491333,
-1.219920039176941,
0.16230300068855286,
0.23717699944972992,
1.6686019897460938,
-0.10503300279378891,
-1.493759036064148,
-1.066140055656433,
0.24540600180625916,
2.1653358936309814,
-1.5781430006027222,
-0.8981530070304871,
2.480705976486206,
-1.733428955078125,
0.98... | [
-284256.875
] | [
-29.330686569213867,
38.233402252197266,
-14.615334510803223,
54.56953430175781,
23.391613006591797,
-48.90955352783203,
28.711284637451172,
-41.286624908447266,
-44.972103118896484,
0.788548469543457,
16.444442749023438,
25.346139907836914,
4.576309680938721,
-24.019763946533203,
14.003... |
[H+:6].[H+:7].[H:4][N:10]([H:5])/[C-:1]=[C:2](/[C:3](=[O:14])[O:13][H:9])\[N-:11][O:12][H:8] | [
1.3673100471496582,
-0.6085630059242249,
0.1343809962272644,
0.14949800074100494,
0.12610700726509094,
-0.27948901057243347,
-0.9874809980392456,
-0.7943310141563416,
-0.14281600713729858,
2.635622978210449,
0.6841319799423218,
0.1142439991235733,
3.4548940658569336,
-0.8307039737701416,
... | [
-284193.09375
] | [
106.58638000488281,
-112.71331787109375,
70.52559661865234,
21.12173843383789,
-74.931884765625,
22.980087280273438,
-66.94449615478516,
-85.15438842773438,
39.60383605957031,
28.10273551940918,
71.37931823730469,
29.875572204589844,
-49.020469665527344,
69.39021301269531,
-63.8946609497... |
[H+:9].[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] | [
1.6333309412002563,
-0.1875319927930832,
-0.08309300243854523,
-0.6470990180969238,
0.013318000361323357,
0.10101500153541565,
-1.8562389612197876,
-0.7007009983062744,
-0.10126899927854538,
3.1211531162261963,
1.6217279434204102,
-0.7909370064735413,
1.1916170120239258,
1.7746700048446655... | [
-284229.0625
] | [
211.07818603515625,
3.439011335372925,
33.1054801940918,
1.7079213857650757,
120.48194885253906,
80.09371185302734,
-84.34740447998047,
-85.8316650390625,
-62.51385498046875,
-116.82063293457031,
-48.046085357666016,
50.96187210083008,
57.0729866027832,
-9.3991060256958,
-29.406320571899... |
[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] | [
-2.9873180389404297,
0.018706999719142914,
-0.11691100150346756,
-0.6776530146598816,
0.04805000126361847,
0.1361670047044754,
1.7331260442733765,
0.10864000022411346,
-0.2334969937801361,
-3.257707118988037,
-0.24696099758148193,
0.9579960107803345,
-3.0963919162750244,
1.0891209840774536... | [
-284307.59375
] | [
-27.95148277282715,
31.717609405517578,
85.53536224365234,
22.938844680786133,
-30.482389450073242,
27.940311431884766,
-61.19797134399414,
-38.79651641845703,
17.32634735107422,
22.32352066040039,
0.3419504761695862,
-24.125534057617188,
-0.5398450493812561,
13.183119773864746,
-5.17186... |
[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] | [
1.7339600324630737,
0.05575000122189522,
0.5504329800605774,
0.3910459876060486,
0.24497100710868835,
-0.06690499931573868,
-1.4640599489212036,
-1.4451849460601807,
-0.10025300085544586,
3.3406360149383545,
-0.07527899742126465,
-0.8980870246887207,
1.4838420152664185,
-0.6793000102043152... | [
-284269.15625
] | [
-49.47732162475586,
-0.29163607954978943,
45.2226676940918,
-23.391149520874023,
-28.986968994140625,
-7.294281482696533,
-52.66544723510742,
22.879257202148438,
46.55644226074219,
-79.93140411376953,
-32.760013580322266,
82.73226165771484,
18.117040634155273,
40.365169525146484,
-18.211... |
[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] | [
-1.3577539920806885,
0.1321669965982437,
-0.07999800145626068,
0.005299000069499016,
-0.2918440103530884,
-0.6641470193862915,
1.2380629777908325,
0.27059200406074524,
0.026527000591158867,
-2.514004945755005,
-0.44447800517082214,
1.4590400457382202,
-1.2261780500411987,
-1.51610600948333... | [
-284363.78125
] | [
26.09971046447754,
49.18327713012695,
-14.446327209472656,
-10.970490455627441,
5.131780624389648,
3.1755101680755615,
30.933189392089844,
0.7626549005508423,
18.491607666015625,
-3.811270236968994,
-3.4548017978668213,
3.9096851348876953,
-10.98794937133789,
20.75690269470215,
8.9754333... |
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[C:1](=[N:11][H:6])[N:10]([H:5])[O:12][H:4] | [
-0.6827300190925598,
0.7151679992675781,
0.38867801427841187,
0.7818909883499146,
0.9374439716339111,
0.6424440145492554,
1.785485029220581,
-0.5819550156593323,
-0.5573059916496277,
-3.0332469940185547,
-1.0094599723815918,
-0.08274500072002411,
-0.359017014503479,
-1.4343520402908325,
... | [
-284248.5625
] | [
6.93995475769043,
-0.6643254160881042,
-92.98905944824219,
-42.382225036621094,
103.24034881591797,
64.25873565673828,
-29.195669174194336,
-44.51340866088867,
101.26066589355469,
88.16259002685547,
-1.0170395374298096,
-35.6473503112793,
-47.911865234375,
61.69429397583008,
-8.756682395... |
[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] | [
1.1194159984588623,
-0.6314550042152405,
-0.07465200126171112,
0.08057499676942825,
0.4156219959259033,
-0.61592698097229,
-1.2839059829711914,
0.12972800433635712,
-0.05057600140571594,
2.4221270084381104,
1.0764340162277222,
-0.08852799981832504,
3.1838619709014893,
-0.4657230079174042,
... | [
-284318.53125
] | [
13.408247947692871,
-3.555779218673706,
70.98592376708984,
26.829761505126953,
50.89496994018555,
-18.073528289794922,
-9.223388671875,
34.202354431152344,
138.5833282470703,
0.4904140830039978,
-77.23790740966797,
13.201254844665527,
-31.14341163635254,
12.798462867736816,
-18.924034118... |
[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] | [
1.956861972808838,
0.710997998714447,
0.01832900010049343,
-0.3895129859447479,
-1.1794220209121704,
-0.39209800958633423,
-2.148509979248047,
0.4484330117702484,
0.027851000428199768,
2.7987680435180664,
-1.1493489742279053,
-0.24960699677467346,
2.2781178951263428,
1.7654199600219727,
... | [
-284275.53125
] | [
32.03217315673828,
-11.884225845336914,
-28.720151901245117,
0.36858639121055603,
74.16549682617188,
-26.654054641723633,
17.18439483642578,
40.826534271240234,
-55.61103439331055,
-9.203956604003906,
69.48892211914062,
-13.091141700744629,
-30.68657684326172,
-11.179494857788086,
14.157... |
[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] | [
3.1077849864959717,
-0.25449100136756897,
0.12056200206279755,
0.7048069834709167,
0.24387000501155853,
-0.06604699790477753,
-1.7559059858322144,
-0.2506040036678314,
-0.0916140004992485,
3.2392349243164062,
0.8125050067901611,
-0.44870200753211975,
3.320941925048828,
-0.41794198751449585... | [
-284320.125
] | [
-5.488126754760742,
-50.962032318115234,
46.377681732177734,
29.51021385192871,
25.25687026977539,
-28.72695541381836,
-53.843788146972656,
-1.6872466802597046,
54.39500427246094,
0.9976857900619507,
-68.19589233398438,
40.25260543823242,
-6.1665825843811035,
35.93888854980469,
-83.79832... |
[H+:9].[H:6][C:1]([H:7])([C:2](=[O:13])[O:12][H:8])[N:11]([C-:3]=[O:14])[N:10]([H:4])[H:5] | [
-0.1542920023202896,
-0.31617799401283264,
0.746408998966217,
-1.5732589960098267,
-0.30347898602485657,
0.05855400115251541,
2.1517539024353027,
-0.12142299860715866,
0.005450000055134296,
0.7211080193519592,
2.39506196975708,
-1.0142029523849487,
1.2166850566864014,
2.0129330158233643,
... | [
-284234.9375
] | [
-22.610050201416016,
-79.62347412109375,
52.03252410888672,
-45.40848159790039,
-109.16625213623047,
5.172213554382324,
31.53465461730957,
-149.67813110351562,
-30.95339584350586,
7.681025505065918,
-75.27754211425781,
37.34717559814453,
41.21265411376953,
50.35019302368164,
58.615142822... |
[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] | [
-3.0553300380706787,
-0.6621170043945312,
0.16797299683094025,
-0.8306210041046143,
0.4004560112953186,
-0.15558399260044098,
1.5089199542999268,
0.8128399848937988,
0.16093899309635162,
-3.4092020988464355,
-0.3584519922733307,
-0.9195119738578796,
-3.5811750888824463,
-1.6673680543899536... | [
-284282.25
] | [
-8.67426586151123,
15.74515151977539,
-4.707894325256348,
12.10134506225586,
-102.26661682128906,
33.70514678955078,
-19.28148078918457,
-45.43523406982422,
11.24092960357666,
-5.072973251342773,
-11.575423240661621,
63.552764892578125,
47.573211669921875,
48.85057830810547,
-37.46111297... |
[H+:5].[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[O:12]/[C:1](=[N:10]/[H:4])/[N-:11][H:6] | [
1.4163379669189453,
-0.2886500060558319,
-0.052611999213695526,
-0.3480199873447418,
1.0273150205612183,
-0.4683290123939514,
-2.0590150356292725,
-0.2315330058336258,
0.5323089957237244,
3.1464591026306152,
-1.2629400491714478,
0.6205819845199585,
3.459520101547241,
0.7590309977531433,
... | [
-284291.84375
] | [
-54.079261779785156,
-66.51471710205078,
-14.15942096710205,
-77.27800750732422,
54.48018264770508,
15.507662773132324,
-15.513452529907227,
-10.042502403259277,
-0.8312913775444031,
-20.193950653076172,
73.69278717041016,
-32.17826843261719,
-75.67045593261719,
-115.48300170898438,
4.80... |
[H+:8].[H:7]/[C:2](=[C:3](\[O-:13])/[O:12][H:9])/[N:10]([C:1]([H:4])([H:5])[H:6])[N:11]=[O:14] | [
1.667768955230713,
-1.4472910165786743,
0.02709599956870079,
-0.23312099277973175,
-0.197952002286911,
0.9418650269508362,
-1.3105340003967285,
-0.27477800846099854,
-0.03830200061202049,
2.019447088241577,
-1.8942229747772217,
1.0737639665603638,
2.770314931869507,
-1.26010000705719,
-0... | [
-284236.25
] | [
141.1024932861328,
54.286102294921875,
68.84819793701172,
-9.03350830078125,
107.41795349121094,
69.5558853149414,
34.05762481689453,
-31.730348587036133,
-17.817264556884766,
-23.794818878173828,
-1.092793345451355,
-62.367103576660156,
-77.2393798828125,
-2.5545880794525146,
53.5413131... |
[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] | [
1.9067679643630981,
-0.11842600256204605,
0.44425201416015625,
0.44272199273109436,
-0.27416399121284485,
0.521232008934021,
-1.9671189785003662,
0.2982630133628845,
-0.2156440019607544,
1.9149539470672607,
1.007125973701477,
-1.1493300199508667,
2.2706520557403564,
0.650143027305603,
1.... | [
-284234.46875
] | [
7.085687637329102,
-17.02056312561035,
28.943735122680664,
-25.705163955688477,
18.733274459838867,
116.07548522949219,
-88.60013580322266,
-57.87081527709961,
-56.60851287841797,
20.78656578063965,
-67.01136779785156,
20.607376098632812,
-15.86252498626709,
13.45765495300293,
-10.575773... |
[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] | [
-0.9763889908790588,
1.4834250211715698,
-0.07271099835634232,
0.5809890031814575,
1.4528470039367676,
0.2769410014152527,
0.08807799965143204,
-0.706188976764679,
-0.1423259973526001,
-2.6012229919433594,
-0.7190049886703491,
0.5777990221977234,
-1.508370041847229,
1.9580320119857788,
0... | [
-284234.0625
] | [
-42.69456481933594,
25.7097225189209,
25.49254035949707,
20.755002975463867,
64.05508422851562,
7.556869983673096,
5.871052265167236,
-70.23897552490234,
104.36304473876953,
-55.8599967956543,
-13.5042085647583,
125.0306396484375,
26.20183563232422,
-22.767292022705078,
-56.0116233825683... |
[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] | [
2.2954049110412598,
0.7503020167350769,
0.08909200131893158,
-0.6829900145530701,
-1.0203449726104736,
0.4852299988269806,
-2.3314568996429443,
0.30702799558639526,
-0.2297399938106537,
2.9480180740356445,
-1.189574956893921,
-0.35677799582481384,
2.478912115097046,
1.9041520357131958,
0... | [
-284250.8125
] | [
22.164043426513672,
-24.029930114746094,
-61.37211990356445,
48.22366714477539,
17.825429916381836,
79.3597640991211,
-83.92659759521484,
116.51667022705078,
14.524123191833496,
-7.379759311676025,
54.63539505004883,
16.64556121826172,
8.101293563842773,
-55.76667785644531,
4.67134046554... |
[H+:7].[H+:8].[H+:9].[H:4][C:1]([H:5])([H:6])[C-:2]([O-:12])[O:13]/[N:10]=[C-:3]/[N:11]=[O:14] | [
3.1224451065063477,
-0.7999359965324402,
0.20410899817943573,
1.939329981803894,
0.23066100478172302,
-0.056818000972270966,
-1.4171370267868042,
-0.48530301451683044,
-0.3962610065937042,
3.810487985610962,
-0.17347200214862823,
0.7444090247154236,
3.6029388904571533,
-1.2146110534667969,... | [
-284086.875
] | [
-55.86459732055664,
-71.465576171875,
-52.014984130859375,
102.70307159423828,
-27.464099884033203,
19.1282901763916,
41.5166015625,
30.964326858520508,
-1.0230944156646729,
13.796687126159668,
-14.951008796691895,
11.271270751953125,
-28.816137313842773,
28.681699752807617,
67.636581420... |
[H+:4].[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] | [
-0.9287350177764893,
-0.6448230147361755,
0.12860900163650513,
0.3726879954338074,
-1.276447057723999,
0.5380190014839172,
2.2599010467529297,
0.31359198689460754,
-0.3118090033531189,
-2.6885080337524414,
0.5446789860725403,
-0.0023449999280273914,
-0.12413399666547775,
1.2624609470367432... | [
-284265.1875
] | [
-7.737045764923096,
66.39034271240234,
28.197250366210938,
-0.03212745115160942,
23.900218963623047,
23.939485549926758,
-70.30960845947266,
-1.5597329139709473,
-11.282171249389648,
48.34407424926758,
96.72020721435547,
-67.24320983886719,
-16.513160705566406,
-24.246814727783203,
19.11... |
[H+:4].[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] | [
-1.7387340068817139,
-0.47728899121284485,
0.4899669885635376,
-0.562595009803772,
0.10048899799585342,
-0.4736059904098511,
1.572052001953125,
-0.20732499659061432,
-0.0958549976348877,
-3.119054079055786,
0.3976680040359497,
1.0427409410476685,
-1.8186399936676025,
-1.5534729957580566,
... | [
-284210.34375
] | [
-10.945237159729004,
-8.676721572875977,
-41.44365692138672,
6.755132675170898,
-27.83556365966797,
32.98625946044922,
166.87083435058594,
53.340702056884766,
185.26072692871094,
-47.99400329589844,
-43.740623474121094,
-133.82203674316406,
28.60618782043457,
-11.303353309631348,
-6.4537... |
[H+:5].[H+:8].[H:4][C:1](=[C:2]([N-:11][O:14][H:9])[N:10]([H:7])[O:12][C-:3]=[O:13])[H:6] | [
-0.4397520124912262,
1.9280920028686523,
-0.1986130028963089,
-0.8758209943771362,
0.5158650279045105,
-0.21067899465560913,
2.2696189880371094,
-0.09251700341701508,
0.3209969997406006,
0.12462300062179565,
2.3618099689483643,
-1.1672229766845703,
-1.2771090269088745,
2.8122220039367676,
... | [
-284188.09375
] | [
-23.603914260864258,
78.22947692871094,
37.55388641357422,
-35.56538009643555,
-97.74742126464844,
11.630850791931152,
-1.0115195512771606,
8.808244705200195,
-44.27317428588867,
-31.40680694580078,
-23.985536575317383,
58.06761932373047,
44.805152893066406,
-67.61392211914062,
-63.19234... |
[H+:4].[H+:9].[H:8]/[C:3](=[N:11]/[O-:14])/[N:10]([H:7])[C:2](=[O:13])[C:1]([H:5])([H:6])[O-:12] | [
2.160978078842163,
-0.3471429944038391,
-0.04443100094795227,
1.00040602684021,
0.7240279912948608,
-0.11861799657344818,
-1.4331599473953247,
0.794517993927002,
0.13340699672698975,
0.9683899879455566,
-1.6962909698486328,
1.1668750047683716,
2.6330270767211914,
-0.029020000249147415,
0... | [
-284203.75
] | [
43.47499084472656,
16.706424713134766,
2.2542362213134766,
77.30628967285156,
87.76753234863281,
5.315977573394775,
-10.715841293334961,
34.93393325805664,
19.215476989746094,
95.63582611083984,
-19.374082565307617,
-93.88172912597656,
8.754344940185547,
6.462076187133789,
-8.71598529815... |
[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] | [
-1.0207539796829224,
0.6411700248718262,
0.030604999512434006,
0.11933500319719315,
-0.29469001293182373,
0.104653000831604,
2.5567729473114014,
0.13861499726772308,
-0.19829699397087097,
-1.566362977027893,
-1.5890450477600098,
0.7520679831504822,
-2.2800450325012207,
-1.9470239877700806,... | [
-284305.09375
] | [
-13.307042121887207,
51.95198440551758,
5.480975151062012,
29.483177185058594,
17.69085693359375,
-67.10611724853516,
-53.361976623535156,
-125.0483169555664,
63.31476974487305,
-66.1211929321289,
-21.57633399963379,
-48.75118637084961,
10.895870208740234,
-8.557127952575684,
-15.3386249... |
[H+:9].[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] | [
2.1093199253082275,
-0.6849269866943359,
0.3896600008010864,
-0.3389129936695099,
1.196606993675232,
0.1563279926776886,
-2.2031478881835938,
-0.28368300199508667,
0.119828000664711,
2.464845895767212,
1.240689992904663,
-0.6850870251655579,
2.1166090965270996,
-1.5586190223693848,
1.149... | [
-284200.03125
] | [
-14.753341674804688,
102.91654968261719,
-28.989702224731445,
55.22953796386719,
-27.414752960205078,
77.35395812988281,
3.010742664337158,
-51.76205825805664,
26.9827938079834,
4.751524448394775,
-89.72454833984375,
64.13764190673828,
35.587711334228516,
38.67963409423828,
-27.053646087... |
[H+:7].[H+:9].[H:8]/[C:2](=[C-:3]\[O-:14])/[N:11]([C:1](=[O:12])[N:10]([H:4])[H:5])[O:13][H:6] | [
1.0846209526062012,
0.6205580234527588,
0.06003199890255928,
-0.6736829876899719,
-1.0050439834594727,
0.4076640009880066,
-2.0609591007232666,
-0.012648000381886959,
0.6227710247039795,
0.8691790103912354,
2.7857611179351807,
-0.199180006980896,
-0.6752700209617615,
1.9258379936218262,
... | [
-284178.03125
] | [
65.4614028930664,
68.7717514038086,
-28.525924682617188,
-82.81982421875,
-42.32001495361328,
100.03813934326172,
-64.18880462646484,
-16.883621215820312,
-156.15089416503906,
-10.390262603759766,
-30.93610191345215,
11.23060131072998,
18.684661865234375,
-4.608952045440674,
-7.536816596... |
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[N:10]([H:7])[C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6] | [
2.980778932571411,
-0.30400198698043823,
0.1075029969215393,
0.6877239942550659,
0.03377100080251694,
-0.03406599909067154,
-1.604303002357483,
0.9945579767227173,
0.25652700662612915,
3.873660087585449,
0.1543080061674118,
-0.24779899418354034,
2.910691022872925,
-0.42298099398612976,
1... | [
-284317.3125
] | [
-8.11375617980957,
-9.421229362487793,
62.18019104003906,
-45.49292755126953,
16.8305606842041,
5.562876224517822,
-1.8607844114303589,
-19.39777946472168,
-11.496337890625,
14.449953079223633,
12.388784408569336,
3.0245349407196045,
13.073040962219238,
4.502059459686279,
-49.14496231079... |
[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] | [
-0.7095130085945129,
1.0275750160217285,
-0.3736779987812042,
-1.4789559841156006,
-0.2022480070590973,
-0.0010580000234767795,
1.4735100269317627,
-0.08647099882364273,
-0.9584929943084717,
1.5774990320205688,
1.6012259721755981,
1.3842899799346924,
-0.742330014705658,
1.4167699813842773,... | [
-284275.6875
] | [
50.57215118408203,
-24.351909637451172,
-43.0517692565918,
-99.24433898925781,
-47.54878616333008,
-13.869575500488281,
21.007884979248047,
-99.71826934814453,
34.68465042114258,
-16.361373901367188,
-24.523134231567383,
-10.915389060974121,
-18.7596492767334,
-24.001678466796875,
-0.148... |
[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] | [
3.037061929702759,
-0.07404299825429916,
-0.008786000311374664,
1.7141300439834595,
-0.7992439866065979,
0.16185499727725983,
-1.4246870279312134,
0.1495410054922104,
-0.11212699860334396,
1.884600043296814,
1.3920869827270508,
0.0561630018055439,
3.7826099395751953,
-0.4815109968185425,
... | [
-284125.65625
] | [
32.50339126586914,
-103.7571029663086,
-8.395426750183105,
29.530628204345703,
-111.86572265625,
66.87409973144531,
-183.0142364501953,
11.101755142211914,
-38.890892028808594,
91.84541320800781,
1.7756935358047485,
2.703068494796753,
-26.332307815551758,
6.40735387802124,
-48.0457534790... |
[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] | [
1.4711480140686035,
-0.7872359752655029,
0.12777499854564667,
0.33488398790359497,
0.12815000116825104,
-0.1431560069322586,
-0.931119978427887,
-0.6836619973182678,
-0.13212800025939941,
2.2765390872955322,
1.1035840511322021,
-0.32595598697662354,
3.516139030456543,
-0.19942599534988403,... | [
-284227.84375
] | [
-34.472412109375,
-16.394943237304688,
-75.11758422851562,
-93.60282135009766,
17.329811096191406,
38.237510681152344,
-91.67211151123047,
71.0228271484375,
38.193138122558594,
35.369720458984375,
-96.20220947265625,
34.15161895751953,
-84.12801361083984,
-0.18086735904216766,
62.7932243... |
[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] | [
-2.157773017883301,
-0.3251250088214874,
0.6567890048027039,
0.28009599447250366,
0.8909890055656433,
0.06744799762964249,
1.4250999689102173,
-1.0983339548110962,
0.36258700489997864,
-2.662095069885254,
-1.3564070463180542,
0.9078220129013062,
-1.519700050354004,
0.05869600176811218,
1... | [
-284274.09375
] | [
-1.494645595550537,
-58.132869720458984,
2.342332124710083,
81.5671157836914,
48.76312255859375,
3.1865880489349365,
-32.786685943603516,
18.52812385559082,
-99.95066833496094,
22.206289291381836,
48.33889389038086,
-1.6203094720840454,
-29.140132904052734,
-8.635578155517578,
-30.469764... |
[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] | [
1.435837984085083,
0.12440100312232971,
0.05456800013780594,
-0.03282900154590607,
-0.5427640080451965,
0.4583440124988556,
-1.3569029569625854,
0.31097298860549927,
-0.08536600321531296,
2.023911952972412,
2.443959951400757,
-0.10256200283765793,
0.34484899044036865,
2.015481948852539,
... | [
-284276.0625
] | [
1.504791498184204,
39.15349578857422,
-8.835434913635254,
47.04270935058594,
43.23618698120117,
-29.43545913696289,
-44.009464263916016,
44.165130615234375,
31.74799156188965,
-63.1591682434082,
-94.84796905517578,
19.32065773010254,
-29.479890823364258,
-8.301719665527344,
0.48438179492... |
[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] | [
-0.5915709733963013,
1.0670559406280518,
0.49292999505996704,
-0.507938027381897,
-0.3275279998779297,
-0.021500999107956886,
1.9087320566177368,
-0.09217599779367447,
0.06702200323343277,
-0.21882399916648865,
1.7385879755020142,
-1.3100160360336304,
-1.6120020151138306,
1.356521964073181... | [
-284308.21875
] | [
0.41965851187705994,
12.567790031433105,
34.179630279541016,
14.50692081451416,
-15.163551330566406,
26.929685592651367,
66.88016510009766,
-17.427371978759766,
-12.965699195861816,
7.72684907913208,
13.075509071350098,
36.88065719604492,
-15.424213409423828,
-2.310790538787842,
-0.49112... |
[H+:6].[H:4][C-:1]([H:5])[O:12][C:2](=[O:13])[O:14]/[C:3](=[N:11]/[H:9])/[N:10]([H:7])[H:8] | [
-2.9877169132232666,
-0.13904599845409393,
-0.06462500244379044,
-0.7311949729919434,
0.017774999141693115,
0.14062899351119995,
1.7464849948883057,
-0.22416099905967712,
0.02428700029850006,
-2.6350369453430176,
0.7107980251312256,
-0.7052620053291321,
-3.483336925506592,
-0.9001399874687... | [
-284274.25
] | [
-54.484012603759766,
-59.96595764160156,
5.643545150756836,
-24.52405548095703,
100.53601837158203,
-88.3632583618164,
106.04022216796875,
50.51103210449219,
-22.971559524536133,
-28.30046272277832,
-10.718060493469238,
32.271732330322266,
9.817593574523926,
29.640676498413086,
38.644824... |
[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] | [
-0.5716350078582764,
1.0433650016784668,
0.6856099963188171,
-0.4826889932155609,
-0.31602001190185547,
0.12683799862861633,
1.904670000076294,
-0.1000330001115799,
0.01899700053036213,
-0.7463579773902893,
1.6830430030822754,
-1.228667974472046,
-1.5408259630203247,
1.265434980392456,
1... | [
-284299.53125
] | [
-11.970239639282227,
49.5358772277832,
-76.10330200195312,
70.85952758789062,
-33.35151290893555,
28.38190269470215,
75.57111358642578,
44.79117965698242,
-44.15777587890625,
21.342369079589844,
23.241722106933594,
35.55360794067383,
-32.09113311767578,
0.6265368461608887,
7.975981712341... |
[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] | [
-1.3202040195465088,
-0.08513700217008591,
0.011296999640762806,
0.10764399915933609,
-0.3605380058288574,
0.5007659792900085,
1.1874589920043945,
0.5058040022850037,
-0.10065100342035294,
-2.6353769302368164,
1.4126789569854736,
-0.036924999207258224,
-1.1272449493408203,
1.92101299762725... | [
-284360.28125
] | [
-0.4005371332168579,
50.87263870239258,
-16.11931037902832,
-44.49928283691406,
21.246261596679688,
43.68372344970703,
-13.574698448181152,
33.47001647949219,
3.7241172790527344,
-7.028919696807861,
1.7999482154846191,
-3.4252073764801025,
-5.905552387237549,
-16.856842041015625,
-2.5282... |
[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] | [
-0.7215759754180908,
0.7692739963531494,
0.08357600122690201,
1.7875230312347412,
0.533922016620636,
-0.30585500597953796,
2.832127094268799,
-0.26377400755882263,
-0.1221340000629425,
-1.1834319829940796,
-1.7756710052490234,
-0.21388599276542664,
-2.646336078643799,
0.5924440026283264,
... | [
-284266.5
] | [
-17.180980682373047,
-12.668078422546387,
16.938283920288086,
-50.08580017089844,
21.887483596801758,
31.394372940063477,
-15.773245811462402,
-19.641443252563477,
-11.516012191772461,
-36.91965866088867,
32.547149658203125,
-10.367386817932129,
-5.566198825836182,
-11.462003707885742,
1... |
[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] | [
-1.8200910091400146,
0.5599709749221802,
0.10010000318288803,
-0.4102340042591095,
0.3043369948863983,
-0.04871400073170662,
1.944362998008728,
-0.42290401458740234,
-0.2557069957256317,
-2.6777288913726807,
-1.1714140176773071,
0.1572819948196411,
-2.0617470741271973,
1.384490966796875,
... | [
-284227.59375
] | [
-61.34575271606445,
-20.042936325073242,
-6.15721321105957,
114.2906494140625,
-87.37106323242188,
-69.91284942626953,
100.4818115234375,
-123.05152130126953,
-39.04894256591797,
1.4661052227020264,
-34.258277893066406,
17.07131576538086,
-0.7641098499298096,
25.61444091796875,
3.8685894... |
[H+:6].[H:4][C:1](=[C:2]([N-:11][O:13][C:3](=[O:14])[H:9])[N:10]([H:7])[O:12][H:8])[H:5] | [
1.7632639408111572,
1.8828949928283691,
0.019379999488592148,
0.9332799911499023,
0.640326976776123,
-0.07031899690628052,
-2.4221739768981934,
-0.4253700077533722,
-0.16367299854755402,
2.0477631092071533,
1.9728460311889648,
1.131358027458191,
1.0245319604873657,
2.7225089073181152,
-0... | [
-284223.21875
] | [
49.60354232788086,
27.54872703552246,
43.460968017578125,
3.6027069091796875,
-76.6891860961914,
-1.360596776008606,
33.323341369628906,
19.76152229309082,
0.258816123008728,
-2.2319962978363037,
-9.786280632019043,
-32.02201843261719,
26.664766311645508,
-4.11942720413208,
-22.915031433... |
[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] | [
-1.1563220024108887,
1.4477850198745728,
-0.506384015083313,
-0.7478929758071899,
-0.035259000957012177,
-0.43904098868370056,
1.6265380382537842,
0.01978600025177002,
0.1522269994020462,
-1.5277409553527832,
1.6796669960021973,
0.5438370108604431,
-2.0181190967559814,
1.4862159490585327,
... | [
-284321.71875
] | [
19.878158569335938,
-23.457412719726562,
54.29975891113281,
30.00885009765625,
16.213911056518555,
35.2197151184082,
-83.4788818359375,
-4.517195701599121,
-39.37827682495117,
6.751709461212158,
-9.946097373962402,
-26.890504837036133,
-12.256420135498047,
16.796077728271484,
-23.5354747... |
[H+:9].[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] | [
3.001250982284546,
-0.5167350172996521,
0.19548100233078003,
1.725746989250183,
0.28078100085258484,
0.10713499784469604,
-1.4048930406570435,
-0.9358689785003662,
0.022849999368190765,
2.977436065673828,
-0.7060880064964294,
1.2203500270843506,
2.9015140533447266,
-1.6204960346221924,
-... | [
-284203.78125
] | [
0.22480440139770508,
-28.932458877563477,
-40.56471633911133,
90.396728515625,
78.35826873779297,
-69.308837890625,
180.28053283691406,
-3.7616686820983887,
-27.244260787963867,
34.699310302734375,
-4.974189758300781,
47.51248550415039,
2.4917502403259277,
64.2524642944336,
14.8476343154... |
[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] | [
0.4818490147590637,
-0.1584549993276596,
0.2885279953479767,
-2.0162220001220703,
-0.039935000240802765,
-0.06561300158500671,
-2.2315120697021484,
-1.2924330234527588,
-0.47771400213241577,
2.5033740997314453,
-0.991864025592804,
0.32778000831604004,
1.4811140298843384,
1.3744080066680908... | [
-284250.46875
] | [
34.03288269042969,
-48.408226013183594,
-17.904726028442383,
38.077293395996094,
-7.303863048553467,
-29.933425903320312,
21.969524383544922,
-27.101755142211914,
10.789092063903809,
16.396181106567383,
34.04891586303711,
-34.827938079833984,
17.25545310974121,
4.7101263999938965,
-5.909... |
[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][H:8] | [
1.3600289821624756,
1.7491379976272583,
0.02565000019967556,
0.8737289905548096,
0.3747439980506897,
-0.0629810020327568,
-2.4483070373535156,
0.1591459959745407,
0.17077800631523132,
0.9778569936752319,
2.370845079421997,
-0.8725900053977966,
0.8209050297737122,
2.2826879024505615,
0.78... | [
-284215.65625
] | [
-15.846399307250977,
70.91656494140625,
-22.405681610107422,
-25.899059295654297,
-43.52140426635742,
-38.42681121826172,
-102.58281707763672,
-23.252918243408203,
11.739104270935059,
30.741191864013672,
-24.42719078063965,
22.075687408447266,
3.4607510566711426,
5.220180034637451,
23.11... |
[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] | [
2.605710029602051,
0.6299639940261841,
-0.44259798526763916,
0.8373630046844482,
-0.49154898524284363,
0.1253570020198822,
-1.5259720087051392,
0.22203899919986725,
0.05471400171518326,
2.878019094467163,
0.7552649974822998,
0.6522600054740906,
3.057102918624878,
-0.42618700861930847,
-0... | [
-284304.25
] | [
52.000877380371094,
20.293487548828125,
31.304386138916016,
-3.6134753227233887,
17.116680145263672,
15.020916938781738,
-59.77909851074219,
105.12000274658203,
69.37794494628906,
4.686099052429199,
-10.454445838928223,
-30.230749130249023,
-34.077186584472656,
61.846229553222656,
8.5186... |
[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] | [
-0.9454920291900635,
0.3942219913005829,
0.20947499573230743,
0.2201240062713623,
-0.14279599487781525,
0.7050970196723938,
1.3450289964675903,
-0.08229900151491165,
-0.16208399832248688,
-0.0624379999935627,
2.0266330242156982,
-0.4536379873752594,
-1.756464958190918,
2.297550916671753,
... | [
-284269.96875
] | [
-137.49403381347656,
70.61796569824219,
-34.63199996948242,
64.83765411376953,
-110.40742492675781,
164.2999267578125,
61.02370834350586,
70.22245025634766,
-7.809225559234619,
-62.5824089050293,
-3.1067051887512207,
72.52993774414062,
16.9488468170166,
-15.326000213623047,
-6.3265805244... |
[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] | [
-1.1436189413070679,
1.6271430253982544,
-0.4999749958515167,
-0.693988025188446,
0.0994499996304512,
-0.2966029942035675,
1.6303149461746216,
0.010048000141978264,
0.18652600049972534,
-1.3103140592575073,
2.208770990371704,
0.5061320066452026,
-2.13838791847229,
1.5847599506378174,
-1.... | [
-284286.84375
] | [
-6.557009220123291,
-47.53139114379883,
8.326216697692871,
-90.14502716064453,
-2.6595795154571533,
48.9151611328125,
-86.09872436523438,
27.17752456665039,
0.17508648335933685,
15.008025169372559,
-28.64388656616211,
-48.40464401245117,
42.19392395019531,
5.287565231323242,
23.876684188... |
[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] | [
2.0786399841308594,
0.5842429995536804,
-0.19646500051021576,
-0.3156369924545288,
-0.9837679862976074,
-0.024785000830888748,
-2.3902690410614014,
0.22443799674510956,
-0.2942439913749695,
2.782196044921875,
-1.2265410423278809,
-0.28463101387023926,
2.491096019744873,
1.5532939434051514,... | [
-284244.25
] | [
178.2849884033203,
-47.460628509521484,
-101.16526794433594,
10.210980415344238,
-26.06402587890625,
-52.464874267578125,
73.78958129882812,
66.9618911743164,
-13.683085441589355,
-13.521589279174805,
-9.501689910888672,
-5.586106300354004,
-12.803099632263184,
27.138282775878906,
-7.905... |
[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] | [
0.7200599908828735,
0.4583339989185333,
-0.015192000195384026,
-0.6683310270309448,
0.9490050077438354,
-0.007652999833226204,
-1.6653590202331543,
-0.034554000943899155,
-0.09589000046253204,
1.437620997428894,
2.3105790615081787,
0.42110899090766907,
2.656677007675171,
1.1633100509643555... | [
-284301.625
] | [
16.691957473754883,
-16.14604377746582,
41.084049224853516,
80.93157958984375,
64.24860382080078,
-84.35155487060547,
-146.99110412597656,
-90.89350891113281,
19.106199264526367,
3.7055306434631348,
-39.85532760620117,
-24.27638816833496,
-10.615882873535156,
-17.556697845458984,
-7.2790... |
[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] | [
2.371006965637207,
0.12298800051212311,
-0.06454099714756012,
0.08745399862527847,
0.6081519722938538,
0.13575999438762665,
-2.053184986114502,
-0.1579660028219223,
0.25479400157928467,
2.5451090335845947,
0.223130002617836,
1.0332690477371216,
2.5147359371185303,
1.1247919797897339,
-0.... | [
-284299.875
] | [
21.22888946533203,
3.1117970943450928,
-13.653705596923828,
5.903126239776611,
-28.95731544494629,
6.342561721801758,
-1.6435444355010986,
-5.655107021331787,
-32.56254577636719,
0.6266151070594788,
-2.621713876724243,
-16.813886642456055,
5.534562587738037,
-31.14543342590332,
13.499232... |
[H+:4].[H+:5].[H+:6].[H:9][C+:3]([O-:14])[O:13][C+:2]([N-:10][C-3:1])[N:11]([H:7])[O:12][H:8] | [
1.1651250123977661,
2.0472960472106934,
-0.11072099953889847,
0.04980599880218506,
-0.1756879985332489,
-0.0006189999985508621,
-2.1451690196990967,
-0.46422499418258667,
-0.10808300226926804,
1.0326420068740845,
2.4077680110931396,
1.2211370468139648,
0.5844730138778687,
3.065457105636596... | [
-284156.21875
] | [
-17.821775436401367,
14.173909187316895,
21.60177993774414,
92.50567626953125,
-18.073196411132812,
-70.58179473876953,
-89.0193099975586,
2.6528666019439697,
24.594940185546875,
24.82902717590332,
-22.188196182250977,
-100.405517578125,
68.84292602539062,
-67.54132080078125,
51.21725845... |
[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] | [
-2.4822120666503906,
-0.030108999460935593,
-0.40263399481773376,
0.5154280066490173,
-0.2790220081806183,
0.10996100306510925,
2.51505708694458,
0.5272679924964905,
-0.07287400215864182,
-1.4223999977111816,
1.3940370082855225,
-0.4673849940299988,
-3.322139024734497,
-0.6282870173454285,... | [
-284200.375
] | [
-8.750555992126465,
-22.240753173828125,
37.7651252746582,
34.82761001586914,
-75.7482681274414,
35.055599212646484,
30.1616268157959,
-77.23082733154297,
-83.85333251953125,
-69.07479858398438,
18.955495834350586,
21.600679397583008,
-59.3763427734375,
-16.719188690185547,
-17.079511642... |
[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] | [
2.936476945877075,
-0.29680299758911133,
0.14318600296974182,
0.7816619873046875,
-0.915054976940155,
-0.06777600198984146,
-2.486886978149414,
0.46340298652648926,
0.240666002035141,
2.8460350036621094,
-1.0760960578918457,
1.139981985092163,
3.7505910396575928,
0.6604539752006531,
0.15... | [
-284164.125
] | [
92.30809783935547,
-56.691505432128906,
23.12563133239746,
-85.11083984375,
-14.601935386657715,
34.01686096191406,
-62.034637451171875,
-85.74459838867188,
-2.7391932010650635,
49.51543045043945,
42.392391204833984,
-59.02388381958008,
-55.79423522949219,
-70.05154418945312,
9.556792259... |
[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] | [
0.63646399974823,
-0.49385198950767517,
0.8743209838867188,
1.6180330514907837,
-0.036855001002550125,
-0.0760750025510788,
-1.695783019065857,
-0.8599399924278259,
-0.08681599795818329,
-1.2903499603271484,
1.3211740255355835,
-0.6502900123596191,
-1.374977946281433,
1.5643030405044556,
... | [
-284295.21875
] | [
-72.38630676269531,
-7.591339111328125,
125.23937225341797,
60.11409378051758,
-67.96610260009766,
-63.54020309448242,
-122.17649841308594,
-0.3221757113933563,
-104.4065170288086,
0.47506481409072876,
-7.953423976898193,
69.5743179321289,
-57.77497863769531,
41.22750473022461,
64.608650... |
[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] | [
-0.8545500040054321,
1.931391954421997,
-0.1095070019364357,
0.3969860076904297,
-0.0854950025677681,
-0.19537100195884705,
-1.9321000576019287,
-0.9490990042686462,
-0.29023799300193787,
-0.5328689813613892,
2.9937539100646973,
-0.0265050008893013,
-1.5426850318908691,
1.6006890535354614,... | [
-284277.375
] | [
-21.371248245239258,
-8.917055130004883,
46.57388687133789,
18.482471466064453,
-32.618324279785156,
1.6013493537902832,
87.7757797241211,
64.44583129882812,
80.1392822265625,
-16.255868911743164,
-19.32445526123047,
-7.933648109436035,
33.8808479309082,
19.89129638671875,
-29.0042800903... |
[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] | [
-0.558381974697113,
0.3243919909000397,
-0.10858900099992752,
2.1201369762420654,
-0.4022029936313629,
0.0030070000793784857,
1.5622910261154175,
0.928534984588623,
0.3507649898529053,
-3.363816022872925,
-0.2244040071964264,
-0.9352099895477295,
-0.933493971824646,
-1.5258070230484009,
... | [
-284187.1875
] | [
21.99785614013672,
19.145488739013672,
2.0078606605529785,
-20.531103134155273,
-58.30126190185547,
-13.531861305236816,
4.574428081512451,
107.34876251220703,
9.168119430541992,
61.92475891113281,
-30.172231674194336,
113.73515319824219,
23.548912048339844,
-1.9320273399353027,
-4.15544... |
[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] | [
-1.1251139640808105,
0.2241629958152771,
-0.0599219985306263,
1.0375529527664185,
-0.9944440126419067,
0.6346510052680969,
0.985496997833252,
1.0499809980392456,
-0.4411360025405884,
-2.7369821071624756,
0.7220249772071838,
0.9888859987258911,
-1.3821810483932495,
-1.5549269914627075,
-0... | [
-284243.125
] | [
-58.33449172973633,
36.13838577270508,
40.35152816772461,
89.37094116210938,
9.168810844421387,
33.67328643798828,
48.781673431396484,
139.9847412109375,
58.806400299072266,
34.520225524902344,
-39.41901397705078,
-4.173289775848389,
21.06336784362793,
-9.619185447692871,
-13.29051113128... |
[H+:9].[H:4][C:1]([H:5])([H:6])[O:12][N:10]([H:7])[C:2](=[O:13])[N:11]([H:8])[C-:3]=[O:14] | [
-3.1071949005126953,
-0.556656002998352,
-0.3070409893989563,
0.10810499638319016,
0.13889800012111664,
-0.12054099887609482,
2.62968111038208,
0.2607730031013489,
0.06452800333499908,
-2.7456579208374023,
-1.4546829462051392,
-0.6884089708328247,
-3.7491049766540527,
0.0866049975156784,
... | [
-284204.25
] | [
-29.810890197753906,
39.91716003417969,
125.08610534667969,
80.0781021118164,
7.995532512664795,
18.504724502563477,
-21.571273803710938,
-138.81101989746094,
-1.5036969184875488,
38.837528228759766,
-18.924596786499023,
-29.754335403442383,
13.449830055236816,
-5.419122695922852,
0.8369... |
[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] | [
2.011945962905884,
-0.2764669954776764,
0.3881070017814636,
0.4224950075149536,
-0.2264689952135086,
0.7019280195236206,
-1.9898849725723267,
0.27659299969673157,
-0.14765900373458862,
0.832177996635437,
0.5242699980735779,
-1.1338880062103271,
2.5485739707946777,
0.4288119971752167,
1.0... | [
-284208.71875
] | [
-36.780948638916016,
-19.900611877441406,
-9.2066650390625,
84.19639587402344,
-11.7299222946167,
-11.89580249786377,
3.4152095317840576,
30.81378173828125,
-31.509214401245117,
134.71524047851562,
-25.528913497924805,
11.413093566894531,
-13.732438087463379,
-20.85117530822754,
-14.8341... |
[H+:8].[H:7][C-:3]1[C:2]([O:13][N:10]([C:1](=[O:12])[N:11]([O:14]1)[H:9])[H:4])([H:5])[H:6] | [
-1.255473017692566,
0.02381500042974949,
0.04901299998164177,
1.7013740539550781,
0.7406749725341797,
-0.06982199847698212,
1.6597249507904053,
-0.7319340109825134,
-0.11543600261211395,
-1.3733700513839722,
1.7492860555648804,
-0.07287299633026123,
2.5600719451904297,
1.250661015510559,
... | [
-284201.1875
] | [
-107.90645599365234,
-63.98728561401367,
-27.352989196777344,
-63.032325744628906,
23.88426971435547,
31.87163543701172,
150.27435302734375,
-110.61090087890625,
61.73882293701172,
-35.73904037475586,
79.60859680175781,
14.439728736877441,
5.881117343902588,
-5.1664323806762695,
8.927376... |
[H+:6].[H:4][C:1](=[N:10][C-:2]([N:11]([H:7])[O:12][H:8])[O:13][C:3](=[O:14])[H:9])[H:5] | [
2.555180072784424,
-0.2264080047607422,
0.4742079973220825,
0.5110030174255371,
-0.23135800659656525,
-0.4023270010948181,
-1.7125660181045532,
-0.9857169985771179,
0.033417001366615295,
2.8955459594726562,
0.7053189873695374,
-0.09012900292873383,
3.5054450035095215,
-0.7620880007743835,
... | [
-284240.53125
] | [
-11.480709075927734,
63.04507064819336,
63.87861251831055,
-13.480732917785645,
7.150747299194336,
0.42181551456451416,
23.16310691833496,
-123.08241271972656,
-95.919921875,
-1.4557565450668335,
-23.227025985717773,
16.615951538085938,
-52.04716110229492,
14.45787525177002,
-20.91379356... |
[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] | [
1.4902559518814087,
-0.13575899600982666,
0.12379500269889832,
-0.8412060141563416,
-1.1994880437850952,
0.4467970132827759,
-1.834900975227356,
-0.42069798707962036,
-0.47293999791145325,
-1.0344619750976562,
1.200039029121399,
0.10265500098466873,
1.812917947769165,
1.6657359600067139,
... | [
-284238.0625
] | [
-23.045682907104492,
-2.497663974761963,
-34.43964385986328,
29.318984985351562,
34.57960891723633,
52.69886779785156,
-71.44144439697266,
30.964141845703125,
63.480960845947266,
81.80499267578125,
52.233760833740234,
-47.91509246826172,
-42.12129211425781,
4.213845729827881,
11.31516742... |
[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] | [
1.1918519735336304,
0.4070039987564087,
-0.05344099923968315,
0.043133001774549484,
-0.44857901334762573,
0.5237730145454407,
-1.325018048286438,
-0.019588999450206757,
0.04751399904489517,
2.241816997528076,
-1.2138789892196655,
0.008886000141501427,
3.171557903289795,
0.299003005027771,
... | [
-284355.65625
] | [
-10.47299861907959,
61.49775695800781,
-0.31502285599708557,
-2.97273588180542,
11.256352424621582,
-7.9855451583862305,
7.280236721038818,
36.502193450927734,
-2.370929479598999,
19.306455612182617,
-22.583328247070312,
-2.8282980918884277,
-11.267504692077637,
-21.522594451904297,
3.06... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[N:11]([C:1](=[O:12])[N:10]([H:4])[H:5])[O:13][H:6] | [
1.2334619760513306,
0.40796300768852234,
0.03911200165748596,
-0.9349259734153748,
-0.32161200046539307,
0.8748909831047058,
-1.973060965538025,
-0.26207399368286133,
-0.1484519988298416,
1.429311990737915,
2.3411478996276855,
0.07823500037193298,
-0.07375200092792511,
1.9551030397415161,
... | [
-284307.75
] | [
31.95374870300293,
-74.31271362304688,
-10.859636306762695,
-13.750524520874023,
-28.802837371826172,
64.68920135498047,
-69.56565856933594,
-21.512571334838867,
-9.957090377807617,
32.707008361816406,
19.312597274780273,
-0.6257209777832031,
-10.630459785461426,
-18.34623146057129,
6.40... |
[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] | [
-1.4613219499588013,
-0.08188000321388245,
0.15392400324344635,
-0.2851310074329376,
-0.7947360277175903,
0.9737600088119507,
1.4651340246200562,
0.6966689825057983,
-0.23674899339675903,
-2.041593074798584,
1.7729099988937378,
-0.5343310236930847,
-0.25748899579048157,
1.7215900421142578,... | [
-284262.25
] | [
57.41094970703125,
38.925331115722656,
-40.69118881225586,
-58.00712203979492,
52.11420440673828,
26.878297805786133,
-13.805316925048828,
-72.85345458984375,
59.48887634277344,
6.537335395812988,
7.1878886222839355,
-5.1919145584106445,
-57.057926177978516,
0.5725262761116028,
-14.56868... |
[H+:9].[H:7][C:2]([H:8])([C-:3]=[O:14])[O:13]/[C:1](=[N:11]/[H:6])/[N:10]([H:5])[O:12][H:4] | [
1.1005500555038452,
0.5943750143051147,
-0.11665599793195724,
-1.2677019834518433,
0.6377189755439758,
-0.06826700270175934,
-2.1326229572296143,
-0.45710501074790955,
0.14741000533103943,
1.2354910373687744,
-2.0803680419921875,
-0.28253400325775146,
3.0449750423431396,
0.0549249984323978... | [
-284221.84375
] | [
7.572220325469971,
44.98974609375,
48.01189041137695,
-29.509477615356445,
30.070171356201172,
81.19717407226562,
-79.13115692138672,
-96.60279846191406,
-8.17419719696045,
75.0127944946289,
43.31587219238281,
59.47207260131836,
-20.239887237548828,
-12.945260047912598,
3.021620273590088... |
[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] | [
-1.688910961151123,
0.39760100841522217,
-0.15421399474143982,
-0.28554800152778625,
1.031499981880188,
0.07349500060081482,
1.622336983680725,
-0.9451509714126587,
-0.3812820017337799,
-1.718487024307251,
-1.746271014213562,
-0.610480010509491,
-2.5698139667510986,
0.93613201379776,
0.4... | [
-284225.21875
] | [
-106.11859130859375,
-1.9829797744750977,
4.494933128356934,
29.65857696533203,
82.66388702392578,
-39.628570556640625,
-169.9936981201172,
-19.537168502807617,
25.466455459594727,
-16.925457000732422,
68.56436157226562,
89.54456329345703,
55.76374053955078,
-23.459787368774414,
-18.4511... |
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])/[C:1](=[N:11]/[H:6])/[N:10]([H:5])[O:12][H:4] | [
-0.7046449780464172,
0.6272950172424316,
0.15410900115966797,
0.6582210063934326,
1.0076379776000977,
0.7021030187606812,
1.946405053138733,
-0.5410779714584351,
-0.4134970009326935,
-2.956631898880005,
-1.155387043952942,
0.2910119891166687,
-0.4999530017375946,
-1.3774670362472534,
0.5... | [
-284304.96875
] | [
-0.7505927085876465,
12.67198371887207,
12.456899642944336,
34.87641906738281,
0.9675338864326477,
32.54524230957031,
66.22533416748047,
49.39073944091797,
-61.760066986083984,
-23.41765594482422,
-5.2216668128967285,
9.403388023376465,
-13.752775192260742,
17.785091400146484,
-0.2104879... |
[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] | [
-1.8854180574417114,
-0.8024250268936157,
0.1877710074186325,
-0.8151879906654358,
0.22583399713039398,
0.23666499555110931,
2.430819034576416,
0.18457800149917603,
-0.2917160093784332,
-2.8519270420074463,
0.6184539794921875,
-0.5493000149726868,
-2.0967190265655518,
-1.037153959274292,
... | [
-284306.40625
] | [
-25.748525619506836,
-16.46837043762207,
35.77975845336914,
16.990758895874023,
24.37725067138672,
-36.607582092285156,
11.24791431427002,
15.137588500976562,
3.8116629123687744,
-1.5316847562789917,
21.53309440612793,
-7.752127170562744,
1.3644400835037231,
-0.42806005477905273,
-36.842... |
[H:8][C:3](=[O:13])[C:2]([H:6])([H:7])/[C:1](=[N:11]/[O:14][H:9])/[N:10]([H:5])[O:12][H:4] | [
-0.34406301379203796,
-0.39728298783302307,
0.4114460051059723,
0.8978899717330933,
-1.2593259811401367,
0.36152398586273193,
2.0989320278167725,
-0.5832399725914001,
-0.2238910049200058,
0.46309900283813477,
1.6375290155410767,
-0.8074229955673218,
-0.11948800086975098,
1.068384051322937,... | [
-284194.3125
] | [
-72.91871643066406,
-61.875675201416016,
-46.83160400390625,
-17.963655471801758,
-64.12041473388672,
-0.02911783568561077,
48.72198486328125,
38.132896423339844,
-13.6314115524292,
-38.105613708496094,
6.903838157653809,
47.144798278808594,
-22.721830368041992,
14.77424430847168,
-82.98... |
[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] | [
-1.1658329963684082,
-0.5020290017127991,
-0.003163000103086233,
-0.09234999865293503,
0.5250669717788696,
0.6100839972496033,
1.264765977859497,
0.029051000252366066,
-0.06320399791002274,
-2.4763801097869873,
1.2365700006484985,
-0.3371039927005768,
-3.0354080200195312,
-0.25893101096153... | [
-284323.125
] | [
-68.07403564453125,
88.99430847167969,
19.52442741394043,
51.00845718383789,
0.5126067399978638,
-100.67305755615234,
5.465063571929932,
-50.408477783203125,
60.09452438354492,
19.600433349609375,
-32.522186279296875,
15.06521224975586,
-6.961261749267578,
-12.9356107711792,
-2.874046087... |
[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] | [
-0.6324419975280762,
-0.37728700041770935,
-0.16815899312496185,
2.1095468997955322,
0.3124760091304779,
0.06608700007200241,
0.9580479860305786,
1.4014049768447876,
0.0933689996600151,
-2.114732027053833,
1.0179649591445923,
-0.19975799322128296,
-0.0033289999701082706,
-2.206568002700805... | [
-284248.03125
] | [
65.90876007080078,
4.08680534362793,
9.674912452697754,
-25.761043548583984,
12.908734321594238,
-29.422698974609375,
20.82855796813965,
-26.64603042602539,
4.600792407989502,
16.343019485473633,
68.27371215820312,
-24.26422119140625,
22.545255661010742,
-4.051998138427734,
11.8033428192... |
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[O:13][N:10]([H:7])[C:2](=[O:12])[C:1]([H:4])([H:5])[H:6] | [
2.226296901702881,
1.0514049530029297,
-0.2438720017671585,
1.317402958869934,
-0.15286900103092194,
0.020681999623775482,
-1.1896909475326538,
-0.8721060156822205,
-0.25775501132011414,
3.159065008163452,
0.778764009475708,
-0.7080389857292175,
1.9285470247268677,
1.879817008972168,
-0.... | [
-284232.40625
] | [
29.717391967773438,
-66.16742706298828,
25.948034286499023,
30.484519958496094,
-26.023387908935547,
-93.70890808105469,
32.677406311035156,
-125.68209838867188,
51.42306900024414,
3.472120761871338,
-14.955184936523438,
-7.5941057205200195,
-49.238548278808594,
42.56415557861328,
-51.69... |
[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] | [
-2.340351104736328,
0.911067008972168,
0.18137100338935852,
0.016617000102996826,
-1.525346040725708,
-0.14240899682044983,
1.4951640367507935,
1.2526780366897583,
0.22668899595737457,
-2.0036818981170654,
1.759706974029541,
-0.7271929979324341,
-2.7159481048583984,
1.4992400407791138,
0... | [
-284145.15625
] | [
102.19200897216797,
-55.6537971496582,
-50.31834411621094,
-44.251522064208984,
-83.95508575439453,
-46.837223052978516,
-89.20403289794922,
12.917559623718262,
-59.5740966796875,
-14.743827819824219,
-82.93892669677734,
45.74878692626953,
-56.93478775024414,
32.13862991333008,
70.037246... |
[H+:5].[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] | [
2.772747039794922,
-1.202062964439392,
0.2668350040912628,
0.5105590224266052,
1.2423410415649414,
-0.5559689998626709,
-2.5623559951782227,
-0.05054200068116188,
-0.030811000615358353,
2.9458580017089844,
-2.337635040283203,
-0.38225099444389343,
3.5665810108184814,
-0.8015329837799072,
... | [
-284191.375
] | [
49.881752014160156,
-81.61619567871094,
-12.053645133972168,
21.31003189086914,
19.882564544677734,
77.3066177368164,
82.83114624023438,
66.20171356201172,
42.52035140991211,
-3.4303371906280518,
76.44462585449219,
66.16968536376953,
-65.45679473876953,
-23.95549774169922,
-86.4121322631... |
[H+:7].[H:4][C-:1]([H:5])[H:6].[H:9]/[C:3](=[N:10]/[O:12][C:2]#[N+:11][O:13][H:8])/[O-:14] | [
1.399783968925476,
1.8825039863586426,
0.30764999985694885,
-1.2819910049438477,
-0.6681309938430786,
0.7258229851722717,
1.4727590084075928,
-0.5254489779472351,
-0.5484920144081116,
1.7983030080795288,
1.9373799562454224,
1.3569040298461914,
0.6093959808349609,
2.8447070121765137,
0.14... | [
-284176.65625
] | [
-51.427330017089844,
-36.95055389404297,
-8.241806983947754,
-5.098842144012451,
-118.39324188232422,
75.88349151611328,
-24.708417892456055,
-126.01421356201172,
42.98365783691406,
-14.436208724975586,
-9.211109161376953,
-21.8626708984375,
60.048973083496094,
-69.2682113647461,
-3.9698... |
[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] | [
1.316836953163147,
-0.08072199672460556,
0.15998099744319916,
-1.9806230068206787,
-0.6634269952774048,
-0.025053000077605247,
-1.7129080295562744,
0.8721640110015869,
-0.116348996758461,
0.9062709808349609,
-1.9673149585723877,
-0.19235600531101227,
-2.5193889141082764,
-1.174224972724914... | [
-284204.6875
] | [
138.5121307373047,
-16.02485466003418,
-94.81964111328125,
36.116661071777344,
-22.631027221679688,
-12.026907920837402,
-18.300622940063477,
38.86880874633789,
68.66983795166016,
26.120813369750977,
-58.959747314453125,
7.1289591789245605,
7.225398540496826,
44.59663772583008,
-70.91621... |
[H+:4].[H+:5].[H+:6].[H:7][C+:3]([N-:10][O:13][C+:2]([C-3:1])[O-:12])[N:11]([H:8])[O:14][H:9] | [
2.9866719245910645,
-0.961368978023529,
-0.04379099979996681,
1.9772870540618896,
0.24312199652194977,
0.16873900592327118,
-1.3210430145263672,
-0.33429399132728577,
-0.1124270036816597,
4.090382099151611,
-1.1784839630126953,
1.0386179685592651,
3.125070095062256,
-0.5685489773750305,
... | [
-284101.78125
] | [
-26.448354721069336,
-22.656972885131836,
1.60086190700531,
20.306060791015625,
-80.2562484741211,
3.1933839321136475,
59.62508010864258,
65.41313171386719,
-122.3441162109375,
-75.09774780273438,
22.861268997192383,
-90.1187973022461,
12.298062324523926,
-46.45726776123047,
96.922813415... |
[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] | [
2.0332369804382324,
-0.12563000619411469,
0.12736600637435913,
0.6109099984169006,
-0.6490089893341064,
-0.046243999153375626,
-2.010586977005005,
0.37437498569488525,
-0.30753400921821594,
1.61074697971344,
1.59538996219635,
-0.6236090064048767,
2.216667890548706,
-0.42229101061820984,
... | [
-284288.9375
] | [
-21.157032012939453,
-42.06951904296875,
27.688289642333984,
-2.135741949081421,
4.697916030883789,
43.76422119140625,
14.045294761657715,
83.3354263305664,
2.463881254196167,
-80.34986114501953,
44.501197814941406,
-103.07273864746094,
9.521108627319336,
14.846319198608398,
-24.79598236... |
[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] | [
0.5762100219726562,
-0.3277069926261902,
0.0579800009727478,
-2.114021062850952,
0.17392799258232117,
0.10652399808168411,
-1.1735830307006836,
1.3193830251693726,
-0.12445300072431564,
2.3731191158294678,
1.2200239896774292,
-0.31682199239730835,
0.011574000120162964,
-2.009099006652832,
... | [
-284250.03125
] | [
80.92599487304688,
70.84832000732422,
3.257514476776123,
-30.233983993530273,
4.496596813201904,
-17.001588821411133,
1.6495980024337769,
36.916263580322266,
26.201894760131836,
29.466989517211914,
-47.313255310058594,
23.047134399414062,
-1.3338862657546997,
-50.65862274169922,
2.496219... |
[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] | [
-2.7121269702911377,
-0.47731900215148926,
0.07921800017356873,
-0.443121999502182,
0.22168700397014618,
0.06868799775838852,
1.2604550123214722,
-1.2765120267868042,
-0.16277000308036804,
-2.5277020931243896,
-1.0766220092773438,
1.0892740488052368,
-3.77691388130188,
-0.11723300069570541... | [
-284263.125
] | [
-31.35380744934082,
-71.13423919677734,
9.346403121948242,
-25.519609451293945,
-6.4083251953125,
-42.4774284362793,
-55.0163688659668,
-99.74146270751953,
-52.99265670776367,
-30.73773193359375,
35.57019805908203,
-41.095611572265625,
49.534236907958984,
1.9874846935272217,
40.025779724... |
[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] | [
0.9103580117225647,
-0.057041000574827194,
-0.9786400198936462,
0.4580180048942566,
1.265956997871399,
-0.4455200135707855,
-1.6308679580688477,
-0.8529509902000427,
0.4627090096473694,
2.7609400749206543,
-0.853626012802124,
1.1735509634017944,
0.1808840036392212,
-0.524619996547699,
-1... | [
-284249.53125
] | [
-35.94896697998047,
-53.56077575683594,
14.264226913452148,
14.040575981140137,
5.3185248374938965,
-39.87787628173828,
47.40576171875,
49.80813980102539,
62.57473373413086,
19.977645874023438,
-17.58887481689453,
8.396142959594727,
27.878746032714844,
5.710816860198975,
-14.270832061767... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.