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]([H:7])[O:14][C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.8321659564971924,
0.34606999158859253,
0.18473100662231445,
-0.6114090085029602,
-0.27870500087738037,
-0.06903599947690964,
2.212038040161133,
0.15776899456977844,
0.3215410113334656,
-2.604954957962036,
0.826682984828949,
1.1350270509719849,
-3.244784116744995,
-0.6667879819869995,
... | [
-284311.9375
] | [
1.8480913639068604,
18.783546447753906,
-9.135626792907715,
32.15345001220703,
-17.45194435119629,
75.3824691772461,
9.391104698181152,
5.529872417449951,
29.805192947387695,
0.39956122636795044,
-5.143245220184326,
0.7514476776123047,
6.072544574737549,
14.673846244812012,
-7.2289452552... |
[H:7][C:2]1([O:13][N:11]([C:3](=[O:14])[N:10]([O:12]1)[C:1]([H:4])([H:5])[H:6])[H:9])[H:8] | [
-1.7204539775848389,
-0.9646520018577576,
0.428398996591568,
1.276237964630127,
-0.970399022102356,
0.3788129985332489,
-0.44943198561668396,
0.9005619883537292,
-0.3006339967250824,
-1.290153980255127,
-0.9222120046615601,
1.5791469812393188,
-2.0906529426574707,
-2.2119390964508057,
0.... | [
-284203.53125
] | [
-36.38958740234375,
-60.62055969238281,
57.208534240722656,
9.733345985412598,
24.26448631286621,
-75.30574798583984,
-2.8126132488250732,
35.054073333740234,
87.063232421875,
-19.856494903564453,
17.150495529174805,
-72.66397094726562,
41.590145111083984,
81.28922271728516,
-31.57943344... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N:11]([H:6])/[C:1](=[N:10]\[O:12][H:4])/[H:5] | [
1.7767499685287476,
-0.670744001865387,
-0.3694770038127899,
-1.65345299243927,
-0.8551759719848633,
0.36913299560546875,
-2.1236259937286377,
0.45566898584365845,
-0.1471009999513626,
0.4345889985561371,
1.2099889516830444,
0.2891870141029358,
2.5463449954986572,
-1.4232709407806396,
-0... | [
-284253.5
] | [
37.33433532714844,
12.149532318115234,
13.878242492675781,
9.200295448303223,
-28.825647354125977,
-1.8323781490325928,
-3.1527388095855713,
33.59370803833008,
-30.865510940551758,
-16.717973709106445,
-6.040951728820801,
-7.40067720413208,
-8.830437660217285,
16.462663650512695,
3.24485... |
[H+:4].[H+:7].[H:5][C:1](=[C:2]([C-:3]([N:11]([H:8])[O:14][H:9])[O-:13])[N:10]=[O:12])[H:6] | [
-0.82396000623703,
-0.8299880027770996,
1.180006980895996,
-0.5021820068359375,
0.25894200801849365,
0.2902289927005768,
0.9111499786376953,
0.6837289929389954,
0.20515400171279907,
0.1783670037984848,
-1.68756103515625,
1.489050030708313,
-1.6209559440612793,
-1.6322879791259766,
0.5604... | [
-284184.71875
] | [
-31.740779876708984,
-160.54440307617188,
39.60679244995117,
-48.853206634521484,
46.975948333740234,
-89.76361083984375,
58.085174560546875,
91.359619140625,
-33.703853607177734,
-68.83311462402344,
75.89812469482422,
-18.156360626220703,
55.64730453491211,
52.569435119628906,
34.041450... |
[H:7]/[C:2](=[N:10]\[O:13]/[C:3](=[N:11]/[O:14][H:9])/[H:8])/[C:1]([H:5])([H:6])[O:12][H:4] | [
3.1056430339813232,
-0.17787599563598633,
0.07455399632453918,
1.7571649551391602,
-0.7344790101051331,
-0.2466440051794052,
-1.5452539920806885,
0.10664299875497818,
-0.19008399546146393,
2.6471190452575684,
1.7382750511169434,
-0.7407640218734741,
3.3785879611968994,
-0.6800199747085571,... | [
-284184.375
] | [
-32.111568450927734,
-155.0689239501953,
-24.910526275634766,
-55.409423828125,
72.33561706542969,
60.896881103515625,
-71.22996520996094,
45.393680572509766,
50.927154541015625,
39.976139068603516,
-91.44046020507812,
91.35379791259766,
2.9261510372161865,
15.096526145935059,
-19.243944... |
[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] | [
2.7384390830993652,
-1.280303955078125,
0.15276099741458893,
0.5475209951400757,
1.513471007347107,
-0.0195080004632473,
-1.5560640096664429,
-0.7078679800033569,
-0.2618130147457123,
3.676621913909912,
-0.9709420204162598,
-0.7241659760475159,
2.4851129055023193,
-2.375802993774414,
0.5... | [
-284175.78125
] | [
-130.65530395507812,
23.632661819458008,
-21.817989349365234,
-31.034282684326172,
128.74185180664062,
57.98720169067383,
27.482694625854492,
-75.44038391113281,
-7.3051605224609375,
-75.22435760498047,
-18.36582374572754,
71.10374450683594,
32.3234748840332,
57.322608947753906,
-19.5213... |
[H+:5].[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:9] | [
1.266347050666809,
-0.26861101388931274,
0.13946199417114258,
-1.158642053604126,
0.6392300128936768,
0.7936239838600159,
-0.8935199975967407,
-1.0017180442810059,
-0.5970159769058228,
2.8193359375,
0.5876320004463196,
0.5912780165672302,
1.5332599878311157,
1.8160970211029053,
-0.938118... | [
-284188.3125
] | [
-117.3982162475586,
40.3438835144043,
-92.8770751953125,
-48.28561019897461,
43.790103912353516,
31.03693389892578,
-72.82209777832031,
-35.54882049560547,
-117.59814453125,
-12.616594314575195,
-85.32853698730469,
-34.50870132446289,
-54.835208892822266,
-104.4062728881836,
25.589651107... |
[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] | [
-1.7900470495224,
-0.5971019864082336,
-0.1721320003271103,
-0.3950659930706024,
-0.2588289976119995,
0.24197599291801453,
2.0202560424804688,
0.45488500595092773,
0.19600999355316162,
-2.351314067840576,
1.2286360263824463,
0.08732199668884277,
-2.099600076675415,
-1.5666890144348145,
0... | [
-284270.28125
] | [
-9.79721736907959,
-1.5826027393341064,
-18.55573081970215,
9.62991714477539,
15.462485313415527,
6.661341190338135,
7.681055068969727,
-15.7957181930542,
-18.922794342041016,
-5.613003253936768,
-6.27114200592041,
1.2412664890289307,
3.3948051929473877,
0.3418295085430145,
-2.3170504570... |
[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] | [
-2.963963031768799,
-0.26298999786376953,
0.3735499978065491,
-0.6494250297546387,
-0.9716230034828186,
-0.28080400824546814,
2.451927900314331,
0.502955973148346,
0.056807998567819595,
-3.1574530601501465,
-1.29031503200531,
0.35379698872566223,
-3.6900930404663086,
0.19632700085639954,
... | [
-284255
] | [
43.48373031616211,
7.060351371765137,
51.65230178833008,
-16.225706100463867,
-23.2779541015625,
2.3159666061401367,
-50.05128479003906,
28.61946678161621,
-1.6712723970413208,
-7.431980609893799,
-39.8408088684082,
3.9679386615753174,
-21.280162811279297,
27.51363754272461,
-22.78989219... |
[H:8][C:3](=[O:13])[O:12][N:10]([H:7])/[C:2](=[N:11]\[O:14][H:9])/[C:1]([H:4])([H:5])[H:6] | [
0.13048699498176575,
1.7489949464797974,
-0.09560000151395798,
0.8226919770240784,
0.3933979868888855,
-0.09827899932861328,
-2.230125904083252,
-0.2845799922943115,
-0.17642700672149658,
-0.6238470077514648,
1.7492259740829468,
0.6761890053749084,
0.946416974067688,
2.4912819862365723,
... | [
-284272.09375
] | [
47.12513732910156,
-13.288263320922852,
16.148571014404297,
-1.328290343284607,
11.607123374938965,
26.85858154296875,
-23.840412139892578,
19.13784408569336,
32.482425689697266,
-8.871697425842285,
2.0913636684417725,
1.8762249946594238,
-31.138906478881836,
-18.6312313079834,
-21.99141... |
[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] | [
2.0770299434661865,
-0.732420027256012,
-0.11296000331640244,
-0.6782280206680298,
1.1979609727859497,
0.470770001411438,
-2.1195271015167236,
-0.576246976852417,
0.04437600076198578,
2.5555920600891113,
1.0277049541473389,
0.38662299513816833,
2.141057014465332,
-1.7867649793624878,
-0.... | [
-284256.625
] | [
-67.973876953125,
76.4012680053711,
23.86463737487793,
48.969581604003906,
40.27193069458008,
-66.50688934326172,
14.850348472595215,
-135.73622131347656,
-0.29699480533599854,
-22.31161117553711,
34.98929977416992,
-1.1044950485229492,
17.385093688964844,
-25.575428009033203,
5.46511459... |
[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] | [
2.7366130352020264,
0.21726199984550476,
0.28611499071121216,
-0.6262570023536682,
-0.5769590139389038,
0.11496900022029877,
-2.7487809658050537,
0.32339000701904297,
-0.22177399694919586,
1.3903160095214844,
1.1565419435501099,
-0.4237920045852661,
3.719697952270508,
0.006965000182390213,... | [
-284217.78125
] | [
-18.327260971069336,
44.17638397216797,
-31.65062713623047,
51.69206619262695,
175.58203125,
-52.63477325439453,
117.63201904296875,
8.984585762023926,
160.22264099121094,
49.14741897583008,
17.183942794799805,
-35.37358474731445,
-49.539772033691406,
4.2123589515686035,
-42.1513671875,
... |
[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] | [
1.2028859853744507,
2.0311059951782227,
0.1947920024394989,
0.18284200131893158,
-0.1445160061120987,
-0.24665899574756622,
-2.238677978515625,
-0.47840601205825806,
-0.1595200002193451,
1.3215340375900269,
1.5804940462112427,
1.2929699420928955,
0.5639200210571289,
3.0307400226593018,
0... | [
-284248.6875
] | [
-1.3099184036254883,
28.06645965576172,
-25.2871036529541,
34.391544342041016,
96.21023559570312,
-3.9347426891326904,
29.692180633544922,
99.03034210205078,
47.7092399597168,
8.569342613220215,
23.49835968017578,
-62.8677864074707,
12.051017761230469,
-58.25240707397461,
-3.927658557891... |
[H+:5].[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])/[C:1](=[N:10]/[O:12][H:4])/[N-:11][H:6] | [
-0.8414679765701294,
0.38721200823783875,
0.22283600270748138,
0.5492770075798035,
1.0132420063018799,
0.7629770040512085,
2.2045490741729736,
-0.21500299870967865,
-0.4436129927635193,
-2.911123037338257,
-1.6076040267944336,
0.2904770076274872,
-0.444566011428833,
-1.454861044883728,
-... | [
-284237.5625
] | [
38.1914176940918,
143.14334106445312,
34.20179748535156,
-37.87394714355469,
8.040127754211426,
-103.70018005371094,
54.205440521240234,
-94.61610412597656,
55.35529327392578,
-0.7584914565086365,
12.471426010131836,
-16.925729751586914,
-53.434165954589844,
42.17844772338867,
89.7374114... |
[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] | [
-2.1869449615478516,
-0.23236000537872314,
0.4457390010356903,
-0.9841020107269287,
0.6276140213012695,
0.10125699639320374,
1.3632739782333374,
0.7209780216217041,
-0.12845300137996674,
-2.286628007888794,
-1.5132869482040405,
-1.3088059425354004,
-3.2174270153045654,
0.30520299077033997,... | [
-284292.40625
] | [
-55.066932678222656,
-4.842301368713379,
-12.996410369873047,
31.093801498413086,
65.43228912353516,
-37.70897674560547,
-15.444558143615723,
32.68416213989258,
-22.368017196655273,
21.614591598510742,
16.336259841918945,
93.7867202758789,
63.8161506652832,
-26.56000328063965,
30.2739028... |
[H:6][C:1](=[N:11][N:10]([H:4])[H:5])[O:12][C:2]([H:7])([H:8])[C:3](=[O:14])[O:13][H:9] | [
1.5182169675827026,
-0.8751739859580994,
-0.4865350127220154,
-0.38775599002838135,
-0.6485520005226135,
0.834896981716156,
-1.441985011100769,
0.06799499690532684,
-0.003800000064074993,
1.417564034461975,
0.6406099796295166,
1.2773809432983398,
1.9562729597091675,
2.0649759769439697,
0... | [
-284263.5
] | [
88.3600082397461,
-28.242136001586914,
-52.587650299072266,
-68.21942901611328,
107.978271484375,
10.876389503479004,
61.85270690917969,
122.00255584716797,
0.22773218154907227,
-1.8093791007995605,
19.414276123046875,
13.41872787475586,
-53.04766845703125,
-65.54849243164062,
-30.212207... |
[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[H:9] | [
1.3615319728851318,
-0.5360109806060791,
0.03244699910283089,
-0.015581999905407429,
-0.6733760237693787,
0.7050909996032715,
-3.1127889156341553,
0.10447099804878235,
-0.4416320025920868,
1.1277070045471191,
2.3201088905334473,
0.7763779759407043,
2.6105329990386963,
0.8564450144767761,
... | [
-284270.375
] | [
-9.338944435119629,
-2.4525766372680664,
-3.928192377090454,
35.799652099609375,
-39.363975524902344,
13.686670303344727,
15.710428237915039,
8.069904327392578,
11.870022773742676,
1.0339410305023193,
-20.488210678100586,
-25.791799545288086,
-8.392441749572754,
-2.817185878753662,
9.085... |
[H:8][C:3](=[O:13])[O:12][N:10]([H:7])/[C:2](=[N:11]\[O:14][H:9])/[C:1]([H:4])([H:5])[H:6] | [
0.5491210222244263,
2.0069470405578613,
-0.07903199642896652,
0.8978419899940491,
0.4290109872817993,
-0.06018900126218796,
-2.294706106185913,
-0.4763669967651367,
-0.49124398827552795,
0.22724300622940063,
2.575762987136841,
0.9037759900093079,
1.3663250207901,
2.434122085571289,
-0.84... | [
-284200.46875
] | [
-50.421268463134766,
-38.73337936401367,
-73.3499755859375,
40.62715148925781,
33.700294494628906,
29.767892837524414,
-21.795804977416992,
63.45021438598633,
33.84174346923828,
39.058631896972656,
-34.160186767578125,
-38.230369567871094,
-51.1093635559082,
-4.379065036773682,
47.669509... |
[H+:7].[H:6][C-:2]([O:12][N:10]=[C:1]([H:4])[H:5])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9] | [
-0.9522680044174194,
1.95380699634552,
0.0879260003566742,
-0.9491689801216125,
-1.4187660217285156,
-0.008565999567508698,
1.5914770364761353,
0.4375239908695221,
0.3075760006904602,
-0.8154060244560242,
2.2315499782562256,
-0.96492999792099,
-0.7622209787368774,
2.733288049697876,
0.89... | [
-284203
] | [
16.31693458557129,
49.76575469970703,
-7.815417766571045,
-87.6036376953125,
-34.838809967041016,
84.92350769042969,
14.877309799194336,
75.04701232910156,
-117.96929168701172,
-10.434948921203613,
-4.909885883331299,
7.217299461364746,
-1.7312548160552979,
-22.870559692382812,
-27.58207... |
[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] | [
-1.5616040229797363,
-0.675258994102478,
0.2694219946861267,
-0.14186200499534607,
0.16542300581932068,
0.06813099980354309,
0.9804480075836182,
-0.652338981628418,
0.06387200206518173,
-3.116086006164551,
0.7411890029907227,
0.7903649806976318,
-3.64067006111145,
-0.5604299902915955,
-0... | [
-284235.9375
] | [
-18.59650993347168,
14.234383583068848,
-1.0223082304000854,
-126.36430358886719,
24.05173110961914,
19.371265411376953,
123.26824188232422,
-78.13999938964844,
-45.492279052734375,
19.8253231048584,
-50.54841995239258,
-109.6386947631836,
79.77880096435547,
64.38202667236328,
45.4629249... |
[H+:9].[H:8]/[C:3](=[N:11]\[O-:14])/[N:10]([H:7])[C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6] | [
1.9416639804840088,
1.4804500341415405,
0.12661099433898926,
1.1695220470428467,
-0.560712993144989,
-0.1434219926595688,
-1.343513011932373,
-0.7744250297546387,
0.0654359981417656,
1.5166679620742798,
2.4157419204711914,
0.29114601016044617,
2.22713303565979,
1.3504639863967896,
-0.864... | [
-284226.8125
] | [
12.40406322479248,
-29.017744064331055,
-5.294700622558594,
-57.27714157104492,
11.173229217529297,
45.34589767456055,
5.330246448516846,
20.915037155151367,
37.35066223144531,
7.6542649269104,
44.33091735839844,
21.8453369140625,
65.41943359375,
31.33319664001465,
-36.2221565246582,
-... |
[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] | [
1.369899034500122,
-0.6627429723739624,
-0.3303169906139374,
0.4435330033302307,
0.1517840027809143,
0.6940270066261292,
-1.8005670309066772,
0.028224999085068703,
-0.4759880006313324,
2.1217989921569824,
1.027677059173584,
-0.7582460045814514,
1.1717729568481445,
-1.1082719564437866,
-1... | [
-284216.40625
] | [
75.36720275878906,
48.43925476074219,
-16.947736740112305,
35.47098159790039,
-70.70382690429688,
-63.84130859375,
-37.319000244140625,
93.2718734741211,
-76.5614242553711,
-17.3270263671875,
55.56818389892578,
-23.208208084106445,
-15.224162101745605,
30.136432647705078,
49.859771728515... |
[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] | [
2.240708112716675,
-0.8615930080413818,
0.16906499862670898,
-0.08065000176429749,
1.6182750463485718,
-0.09903000295162201,
-1.2745929956436157,
-1.274366021156311,
0.17323899269104004,
2.3692591190338135,
-0.992779016494751,
-0.895704984664917,
2.696773052215576,
-1.5668400526046753,
0... | [
-284267.625
] | [
0.34809064865112305,
6.501274585723877,
-0.8215664625167847,
38.30939483642578,
1.3991360664367676,
31.751745223999023,
21.021818161010742,
-11.951963424682617,
-26.115800857543945,
-0.5064368844032288,
-5.050331115722656,
-4.83310079574585,
-2.9864251613616943,
10.183624267578125,
1.457... |
[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] | [
0.22905899584293365,
-0.4473010003566742,
0.054760001599788666,
-1.1208319664001465,
-1.1937220096588135,
0.6543570160865784,
-1.9377130270004272,
-0.44883498549461365,
-0.4745909869670868,
1.8347100019454956,
1.673807978630066,
-0.04061700031161308,
-0.5165789723396301,
1.3889260292053223... | [
-284155.0625
] | [
-33.64992141723633,
-45.85419845581055,
120.58551025390625,
27.378047943115234,
12.442364692687988,
-58.32925796508789,
-91.62626647949219,
46.231327056884766,
-28.390663146972656,
17.54441261291504,
-5.733648777008057,
5.685714244842529,
-55.631160736083984,
-18.987239837646484,
17.8829... |
[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] | [
3.0673460960388184,
-0.681888997554779,
-0.046859998255968094,
-0.2494799941778183,
0.4865100085735321,
0.08942999690771103,
-1.408121943473816,
-0.4160250127315521,
-0.09234300255775452,
2.948065996170044,
-1.394536018371582,
-0.8520789742469788,
4.277277946472168,
-0.43375200033187866,
... | [
-284230.0625
] | [
27.282323837280273,
-26.667694091796875,
74.40457153320312,
33.08967208862305,
-77.65579223632812,
-25.48607635498047,
-105.92156219482422,
-122.80797576904297,
76.4748306274414,
-18.97047233581543,
-3.561673879623413,
0.14213013648986816,
-83.29341888427734,
15.671845436096191,
17.12343... |
[H:8][C:3](=[O:13])[O:12][N:10]([H:7])/[C:2](=[N:11]\[O:14][H:9])/[C:1]([H:4])([H:5])[H:6] | [
-0.28699401021003723,
1.9196209907531738,
0.22369299829006195,
-0.8899459838867188,
0.5579720139503479,
-0.23447799682617188,
2.2218499183654785,
-0.26190200448036194,
0.46365898847579956,
0.4370729923248291,
2.578784942626953,
-0.38201001286506653,
-1.2945270538330078,
2.507446050643921,
... | [
-284220.59375
] | [
-102.21680450439453,
38.1383056640625,
-155.09317016601562,
49.26329803466797,
-81.55538940429688,
44.455257415771484,
-23.077600479125977,
-42.05240249633789,
-143.1996612548828,
-23.100318908691406,
-42.34151840209961,
-7.50850248336792,
44.539241790771484,
-11.399557113647461,
22.6522... |
[H:6][C:2]([H:7])([C:1](=[N:11][N:10]([H:4])[H:5])[C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
0.07203499972820282,
0.09462600201368332,
0.2571530044078827,
0.9069499969482422,
-1.0888359546661377,
0.5634599924087524,
-1.3184109926223755,
-0.08548299968242645,
0.03558399900794029,
1.8046350479125977,
2.4417951107025146,
-0.63714998960495,
2.121735095977783,
0.7992550134658813,
-0.... | [
-284293.1875
] | [
-6.912072658538818,
104.11968231201172,
35.54866409301758,
-30.360246658325195,
-10.897770881652832,
-1.9281343221664429,
-108.2468490600586,
-145.63876342773438,
-39.200042724609375,
-1.7450566291809082,
-5.4926862716674805,
17.736387252807617,
-5.31599760055542,
20.370502471923828,
24.... |
[H:7]/[C:2](=[N:10]\[O:13][C:3](=[N:11][O:14][H:9])[H:8])/[C:1]([H:5])([H:6])[O:12][H:4] | [
3.0363430976867676,
-0.2365110069513321,
-0.07570599764585495,
1.6100690364837646,
-0.8144239783287048,
-0.3085249960422516,
-1.5730500221252441,
0.15374599397182465,
0.032885998487472534,
2.298227071762085,
1.6204630136489868,
-0.15177300572395325,
3.221055030822754,
-0.7664350271224976,
... | [
-284236.5625
] | [
-23.80058479309082,
-11.053756713867188,
58.42449951171875,
8.939224243164062,
19.09593391418457,
12.086222648620605,
47.9775505065918,
-22.002592086791992,
3.0335164070129395,
-77.23007202148438,
28.212785720825195,
-30.48430633544922,
-0.9821669459342957,
29.157135009765625,
-55.063434... |
[H+:5].[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] | [
-0.47857901453971863,
-0.33989301323890686,
-0.8470100164413452,
-1.650568962097168,
-0.14134599268436432,
0.22313599288463593,
1.6279759407043457,
-0.919185996055603,
0.17408999800682068,
1.9513169527053833,
1.8020730018615723,
-0.06826400011777878,
0.29754000902175903,
2.4936161041259766... | [
-284239.15625
] | [
-96.1727066040039,
-92.82498168945312,
-26.395647048950195,
23.40298843383789,
0.922562837600708,
-29.326496124267578,
-3.152480363845825,
70.58626556396484,
-68.75920104980469,
-101.47366333007812,
-27.10381317138672,
-38.0239143371582,
53.83891677856445,
-103.68702697753906,
56.6288566... |
[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] | [
-1.209439992904663,
0.07818300276994705,
0.02943499945104122,
1.2848509550094604,
-0.7173100113868713,
0.6759840250015259,
0.806581974029541,
1.2010979652404785,
-0.5542179942131042,
-2.840643882751465,
0.8974300026893616,
0.6731280088424683,
-1.23204505443573,
-1.920544981956482,
-0.439... | [
-284294.9375
] | [
-28.407470703125,
11.520367622375488,
-2.768707036972046,
19.887615203857422,
34.374576568603516,
46.815269470214844,
19.37413787841797,
-5.979975700378418,
-3.382197618484497,
9.87585163116455,
-0.5779988169670105,
-0.049952711910009384,
16.91329002380371,
34.08652114868164,
-0.70738613... |
[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] | [
2.4730169773101807,
0.34478598833084106,
-0.1965080052614212,
-0.0036170000676065683,
0.5851209759712219,
0.09723299741744995,
-1.3175679445266724,
0.00545499986037612,
-0.0789330005645752,
2.5130839347839355,
1.135308027267456,
-0.956741988658905,
3.1362979412078857,
-0.5624960064888,
-... | [
-284292.65625
] | [
-3.3770296573638916,
0.2985174059867859,
62.27462387084961,
71.79975128173828,
77.50347137451172,
-49.32761764526367,
10.185308456420898,
-40.01239013671875,
40.73179626464844,
1.0631893873214722,
-14.626038551330566,
-0.48718389868736267,
-11.316274642944336,
33.44215393066406,
-1.11754... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N:11]([H:6])[C:1](=[O:12])[N:10]([H:4])[H:5] | [
-1.9014509916305542,
0.1238889992237091,
0.021630000323057175,
1.3363759517669678,
-0.1631080061197281,
0.40235599875450134,
2.6820530891418457,
0.22139500081539154,
-0.2722319960594177,
-3.0782411098480225,
-1.509158968925476,
0.28314098715782166,
-3.772599935531616,
-0.003344000084325671... | [
-284306.75
] | [
-8.793473243713379,
40.553550720214844,
2.320456027984619,
23.426401138305664,
-63.29878234863281,
-55.8983268737793,
-23.877832412719727,
1.9785590171813965,
43.32905960083008,
-3.2133734226226807,
24.722490310668945,
-12.954331398010254,
12.99271297454834,
-10.693056106567383,
-22.9972... |
[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[O:13][C:1](=[O:12])[N:10]([H:4])[H:5])[H:9] | [
-1.4471440315246582,
-0.019314000383019447,
0.10303399711847305,
0.4093100130558014,
1.313501000404358,
0.2626650035381317,
2.7521579265594482,
-1.0749510526657104,
-0.18055500090122223,
-3.026879072189331,
-1.6790579557418823,
0.07325500249862671,
-2.306999921798706,
-1.2280470132827759,
... | [
-284262.28125
] | [
-85.17012786865234,
-67.06553649902344,
-32.013038635253906,
-51.673248291015625,
49.54312515258789,
11.693443298339844,
12.652580261230469,
-66.00582885742188,
-12.4838285446167,
51.27743911743164,
49.78880310058594,
-51.1004753112793,
-9.042305946350098,
6.219004154205322,
38.473236083... |
[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] | [
1.573788046836853,
1.655711054801941,
-0.43114200234413147,
-0.2622770071029663,
0.4821929931640625,
0.8805109858512878,
-1.4931609630584717,
0.09467200189828873,
0.018077999353408813,
1.8639780282974243,
2.40374493598938,
0.37253299355506897,
2.4972050189971924,
1.3798749446868896,
-0.9... | [
-284310.125
] | [
-3.715299367904663,
11.84044361114502,
36.974605560302734,
-10.352948188781738,
2.0439178943634033,
-18.271738052368164,
-11.353597640991211,
-15.9541654586792,
5.2620134353637695,
-12.978060722351074,
-23.902149200439453,
-13.462031364440918,
4.850811004638672,
-3.6943271160125732,
-12.... |
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[O:12]/[C:1](=[N:11]\[H:6])/[N:10]([H:4])[H:5] | [
1.4899870157241821,
0.27998098731040955,
0.017633000388741493,
-0.45441100001335144,
-0.970704972743988,
0.6678820252418518,
-2.191688060760498,
0.16405799984931946,
-0.5148339867591858,
3.1600990295410156,
0.7292580008506775,
-0.9373990297317505,
3.044189929962158,
-1.0212769508361816,
... | [
-284349.4375
] | [
2.515371799468994,
-41.46125411987305,
-0.2801549732685089,
-17.298873901367188,
12.074743270874023,
7.183331489562988,
13.289891242980957,
7.137653827667236,
-1.9288944005966187,
-2.613332509994507,
-24.890823364257812,
21.96571922302246,
-20.294750213623047,
62.02313995361328,
10.08878... |
[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] | [
0.4285869896411896,
-0.29972898960113525,
0.12483199685811996,
-1.9669140577316284,
0.14339999854564667,
-0.17420299351215363,
-2.4630839824676514,
-1.0863410234451294,
-0.03798000141978264,
2.5188798904418945,
-1.2239320278167725,
-0.19771499931812286,
1.5870519876480103,
1.21439802646636... | [
-284277.40625
] | [
33.388084411621094,
11.75732421875,
-23.250364303588867,
-42.909156799316406,
-22.899070739746094,
4.977419853210449,
-4.5148749351501465,
-16.637365341186523,
-7.480196952819824,
-1.9315412044525146,
9.317061424255371,
-0.6961374282836914,
2.0037481784820557,
8.984567642211914,
-7.65547... |
[H:9][C:3](=[O:14])[N:11]([H:8])[O:13][C:2]([H:6])([H:7])[C:1](=[O:12])[N:10]([H:4])[H:5] | [
-1.649474024772644,
-0.2533159852027893,
-0.01027199998497963,
-0.9003469944000244,
1.1537309885025024,
0.09013500064611435,
2.151737928390503,
-0.3286040127277374,
-0.34136900305747986,
-1.0398499965667725,
-2.0383999347686768,
-0.11853200197219849,
0.05655699968338013,
-0.939252972602844... | [
-284277.09375
] | [
0.9896482825279236,
126.0645523071289,
-49.78872299194336,
3.427731990814209,
58.19953536987305,
-51.596839904785156,
-5.616943836212158,
77.4351806640625,
-7.389188766479492,
20.190061569213867,
59.58291244506836,
80.224365234375,
28.5236873626709,
9.924295425415039,
2.172316312789917,
... |
[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] | [
0.24809099733829498,
-0.41265299916267395,
0.8915809988975525,
1.4121299982070923,
-0.13133099675178528,
0.011385000310838223,
-1.74680495262146,
0.8156459927558899,
-0.19186599552631378,
-1.8368350267410278,
-2.2634129524230957,
0.3794560134410858,
-0.9424300193786621,
-1.7929350137710571... | [
-284310.75
] | [
-92.02727508544922,
-3.8718159198760986,
-33.6242561340332,
98.24860382080078,
-53.352603912353516,
-22.425447463989258,
9.979116439819336,
41.0140380859375,
15.670808792114258,
13.867093086242676,
24.2757625579834,
-20.74547576904297,
34.0125732421875,
-36.54718017578125,
-43.0051422119... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:12])[O:13][N:10]([H:7])[C:3](=[O:14])[N:11]([H:8])[H:9] | [
2.5509819984436035,
0.5983200073242188,
-0.2992520034313202,
1.3629640340805054,
-0.30954599380493164,
-0.08439800143241882,
-1.396828055381775,
0.3104430139064789,
0.03282700106501579,
3.3841850757598877,
0.33687499165534973,
0.363070011138916,
2.9939000606536865,
0.5800949931144714,
-1... | [
-284339.25
] | [
24.16973114013672,
-1.145735502243042,
-0.3088447153568268,
25.759340286254883,
7.02982234954834,
-14.750847816467285,
-0.35937848687171936,
6.513157844543457,
-0.5368022322654724,
-5.247514247894287,
-10.632280349731445,
1.3526684045791626,
-15.348976135253906,
-4.729982852935791,
6.626... |
[H:7][C:2]1([O:13][N:11]([C:3](=[O:14])[N:10]([O:12]1)[C:1]([H:4])([H:5])[H:6])[H:9])[H:8] | [
-1.9026340246200562,
-1.2246719598770142,
0.06288299709558487,
1.6710259914398193,
-0.6791020035743713,
0.37619298696517944,
-0.6309679746627808,
0.7143530249595642,
-0.07432900369167328,
-1.9085930585861206,
-1.5236079692840576,
1.0880099534988403,
-1.7898980379104614,
-2.062764883041382,... | [
-284237.0625
] | [
8.944459915161133,
-56.14573287963867,
-28.199077606201172,
86.54317474365234,
20.966224670410156,
75.3488998413086,
-18.419708251953125,
73.84208679199219,
27.079957962036133,
-0.5420992970466614,
-21.671356201171875,
15.91112232208252,
-35.332908630371094,
9.48889446258545,
32.27229309... |
[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] | [
1.6595410108566284,
0.4338650107383728,
0.07454299926757812,
0.22889800369739532,
-1.409993052482605,
0.47557398676872253,
-1.4724750518798828,
0.7703359723091125,
0.08448199927806854,
2.594651937484741,
0.6221650242805481,
-0.3875170052051544,
1.641332983970642,
0.7293859720230103,
1.10... | [
-284242.40625
] | [
-15.15613079071045,
-15.62807559967041,
-8.456879615783691,
-1.8135839700698853,
-2.6169967651367188,
40.630699157714844,
-72.1269760131836,
-4.979369163513184,
44.37413787841797,
20.231508255004883,
0.5264262557029724,
-10.794607162475586,
5.829396724700928,
-3.497241258621216,
15.58865... |
[H:4][C:1](=[N:10][O:12][C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9])[H:5] | [
1.820736050605774,
1.7852829694747925,
0.09258700162172318,
0.9536179900169373,
-1.3640480041503906,
-0.3250589966773987,
-1.9682010412216187,
0.37763598561286926,
0.4086340069770813,
2.56483793258667,
1.6233160495758057,
1.0193519592285156,
2.1309659481048584,
2.7117230892181396,
-0.371... | [
-284201.28125
] | [
85.21988677978516,
-53.894927978515625,
43.551666259765625,
-26.27842903137207,
-78.0394058227539,
-28.836231231689453,
-29.835294723510742,
85.44778442382812,
-42.622161865234375,
-45.64011764526367,
7.3614606857299805,
-34.135597229003906,
-36.03815841674805,
3.3713912963867188,
-16.22... |
[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] | [
2.745187997817993,
-0.03369300067424774,
0.3891870081424713,
-0.6942800283432007,
-0.6305069923400879,
-0.07216200232505798,
-2.425508975982666,
0.8221690058708191,
0.11799599975347519,
1.8914090394973755,
1.5957839488983154,
-0.08746200054883957,
3.7094850540161133,
-0.38411998748779297,
... | [
-284149.5625
] | [
-85.18376922607422,
73.40260314941406,
-81.76980590820312,
-81.85669708251953,
-113.20443725585938,
19.208621978759766,
-170.3066864013672,
-139.20001220703125,
35.857994079589844,
-132.51123046875,
47.62086486816406,
-39.31452178955078,
27.00608253479004,
-36.951290130615234,
16.2379932... |
[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] | [
-1.6406489610671997,
0.05780399963259697,
1.1830589771270752,
-1.3801020383834839,
-0.06805399805307388,
-0.31853199005126953,
1.2801740169525146,
0.03600100055336952,
0.059262000024318695,
-2.3289530277252197,
0.8860840201377869,
1.499189019203186,
-2.220360040664673,
-0.7802010178565979,... | [
-284277.40625
] | [
-22.735576629638672,
5.89401912689209,
2.4017903804779053,
-37.498374938964844,
36.22780990600586,
23.953083038330078,
30.035167694091797,
21.065690994262695,
-4.189210414886475,
25.65183448791504,
-6.18338680267334,
-16.3959903717041,
-20.24186134338379,
-40.20295333862305,
17.194883346... |
[H+:4].[H:5][C:1]1([C:2]([N:11]([C:3](=[O:14])[N:10]1[O-:12])[O:13][H:9])([H:7])[H:8])[H:6] | [
-0.6679859757423401,
1.6292790174484253,
0.22619299590587616,
0.8760340213775635,
1.4980980157852173,
-0.01486200001090765,
-0.01955300010740757,
-0.719048023223877,
-0.04067699983716011,
-2.548953056335449,
-1.3203190565109253,
-0.3315039873123169,
-0.8333590030670166,
1.7045459747314453,... | [
-284221.46875
] | [
-19.730710983276367,
-40.31809616088867,
-220.03463745117188,
0.5689557194709778,
8.863482475280762,
30.194944381713867,
-78.10166931152344,
-106.86773681640625,
-0.8063488006591797,
40.14021301269531,
116.75021362304688,
45.142948150634766,
-35.47111129760742,
-4.407742023468018,
139.36... |
[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] | [
2.359255075454712,
-0.03306899964809418,
0.756305992603302,
1.1807969808578491,
0.013021999970078468,
-0.4016129970550537,
-1.4136669635772705,
0.03612099960446358,
0.038798000663518906,
2.702615976333618,
1.0380690097808838,
0.8321009874343872,
3.3019869327545166,
-0.8573660254478455,
0... | [
-284193.125
] | [
-16.16447639465332,
-35.874263763427734,
73.5176010131836,
235.4437713623047,
-15.727653503417969,
-66.07154083251953,
-38.91727066040039,
-55.515586853027344,
127.03060150146484,
-0.01645682379603386,
-30.678447723388672,
2.5872113704681396,
-62.643497467041016,
56.302215576171875,
-25.... |
[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] | [
-0.7034670114517212,
0.5603460073471069,
0.09075900167226791,
0.5458049774169922,
1.0011049509048462,
0.513962984085083,
2.1899380683898926,
-0.4217759966850281,
-0.35982298851013184,
-3.053891897201538,
-1.3206729888916016,
0.47335898876190186,
-0.5188260078430176,
-1.5543190240859985,
... | [
-284245.90625
] | [
-125.3650131225586,
14.306899070739746,
-64.59561157226562,
102.20238494873047,
44.94007873535156,
12.277368545532227,
20.246191024780273,
-212.82559204101562,
-23.565799713134766,
53.16110610961914,
22.29926872253418,
-54.128822326660156,
-29.669158935546875,
74.35343933105469,
55.59524... |
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[O:12]/[C:1](=[N:11]\[H:6])/[N:10]([H:4])[H:5] | [
-1.507964015007019,
-0.03321399912238121,
-0.10649500042200089,
0.4151720106601715,
-0.4824959933757782,
0.8705049753189087,
2.2386410236358643,
-0.019742999225854874,
-0.4422670006752014,
-2.383681058883667,
1.8200000524520874,
0.3385539948940277,
-3.3464369773864746,
0.775933027267456,
... | [
-284252.96875
] | [
-9.777443885803223,
85.62501525878906,
4.10994291305542,
-24.80889320373535,
-34.6896858215332,
110.45729064941406,
13.418341636657715,
124.19902038574219,
-9.330531120300293,
-14.35062026977539,
-87.54711151123047,
-40.420772552490234,
33.3079948425293,
-15.92859935760498,
19.7330188751... |
[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] | [
-1.677986979484558,
-1.5663800239562988,
-0.395702987909317,
0.09044300019741058,
-0.2534410059452057,
0.9288759827613831,
1.3734509944915771,
-0.22857800126075745,
0.06306099891662598,
-1.4249800443649292,
-2.415550947189331,
0.5230929851531982,
-2.877027988433838,
-1.602573037147522,
-... | [
-284277.96875
] | [
10.482526779174805,
-74.25289916992188,
23.83997344970703,
19.997966766357422,
-80.16485595703125,
-1.3192757368087769,
53.93857192993164,
-2.5691773891448975,
-35.97468948364258,
-23.409202575683594,
56.59001922607422,
-60.73158645629883,
76.41598510742188,
10.480395317077637,
6.1708927... |
[H+:4].[H+:5].[H+:6].[H:8][N:11]([H:9])[C+:3]([N:10]([H:7])[C+:2]([O-:13])[O:12][C-3:1])[O-:14] | [
3.2358269691467285,
-0.3718720078468323,
0.3021189868450165,
0.795753002166748,
0.29860401153564453,
-0.2601870000362396,
-1.813904047012329,
0.05072399973869324,
-0.09014900028705597,
3.792293071746826,
-1.6492279767990112,
1.3026230335235596,
3.1629879474639893,
0.7920920252799988,
1.0... | [
-284176.84375
] | [
4.253398895263672,
36.28208541870117,
-11.594135284423828,
7.442606449127197,
132.6803741455078,
87.6024398803711,
-19.689193725585938,
13.244174003601074,
68.39570617675781,
-42.48085403442383,
78.20316314697266,
-67.45267486572266,
9.043039321899414,
-90.78400421142578,
-59.25447463989... |
[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] | [
-0.5610859990119934,
0.7020840048789978,
-0.8331120014190674,
-1.4538520574569702,
0.004947000183165073,
0.14117899537086487,
1.271435022354126,
-0.7680590152740479,
-0.6146929860115051,
1.971392035484314,
1.8532559871673584,
0.4644010066986084,
-0.6900060176849365,
0.4020859897136688,
-... | [
-284261.46875
] | [
43.24142837524414,
120.94700622558594,
25.54517936706543,
-51.998863220214844,
-100.53388977050781,
-85.69696044921875,
68.61800384521484,
-91.99439239501953,
77.76561737060547,
-43.38243103027344,
-42.28325653076172,
-12.720688819885254,
-43.23542404174805,
-5.530306339263916,
-49.34174... |
[H+:4].[H+:9].[H:8][C:3](=[N-:11])[N+:10](=[O:12])[C:1]([H:5])([H:6])[C-:2]([O-:14])[O:13][H:7] | [
0.40041300654411316,
-0.6990219950675964,
0.5379559993743896,
1.749284029006958,
-0.13646300137043,
0.07251600176095963,
-1.8271150588989258,
-0.7841439843177795,
-0.3852350115776062,
-1.9049639701843262,
1.3312089443206787,
1.1795940399169922,
0.2053309977054596,
-1.7862310409545898,
0.... | [
-284233.34375
] | [
-29.667762756347656,
35.358158111572266,
39.0211296081543,
110.0594711303711,
-39.19409942626953,
-57.248985290527344,
-73.91192626953125,
-10.308801651000977,
-45.95256042480469,
76.27662658691406,
-21.830984115600586,
-59.919227600097656,
20.02652931213379,
13.166994094848633,
-15.8159... |
[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] | [
1.297287940979004,
-0.02802800014615059,
-0.03944699838757515,
-0.06450899690389633,
0.5469949841499329,
0.5222839713096619,
-1.1379239559173584,
-0.43695300817489624,
-0.011272000148892403,
2.3924639225006104,
-1.845602035522461,
0.1599240005016327,
0.5149000287055969,
-1.9714959859848022... | [
-284326.96875
] | [
-30.32526397705078,
-44.373592376708984,
10.331792831420898,
45.949974060058594,
-65.54812622070312,
26.271421432495117,
-39.10548782348633,
34.78541564941406,
4.836811065673828,
-61.1973762512207,
42.73087692260742,
-2.085906744003296,
69.27137756347656,
44.91262435913086,
17.5560531616... |
[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] | [
1.248515009880066,
-0.02825400047004223,
-0.18986499309539795,
-1.1938689947128296,
0.5660679936408997,
0.7432659864425659,
-0.7951710224151611,
-1.1711839437484741,
-0.5429149866104126,
2.4514479637145996,
-0.7289450168609619,
1.4221739768981934,
0.9430189728736877,
1.9650110006332397,
... | [
-284227.875
] | [
47.7496223449707,
-18.96251678466797,
123.77198028564453,
-3.6438193321228027,
40.58572006225586,
106.05909729003906,
37.392173767089844,
-120.35832977294922,
-71.75588989257812,
-25.782316207885742,
33.52479934692383,
-63.06262969970703,
31.93705177307129,
12.87617015838623,
9.582898139... |
[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] | [
-2.011554002761841,
0.2841799855232239,
-0.44231998920440674,
-0.45800599455833435,
0.1290310025215149,
-0.6716039776802063,
2.026966094970703,
0.009651999920606613,
0.3923560082912445,
-1.4729100465774536,
-0.31935998797416687,
1.6371619701385498,
-1.9883990287780762,
1.426556944847107,
... | [
-284202.6875
] | [
83.76054382324219,
-7.475465774536133,
35.11365509033203,
-35.0099983215332,
-115.66765594482422,
-49.570430755615234,
38.24788284301758,
85.14120483398438,
12.662927627563477,
-80.33557891845703,
1.1543636322021484,
-92.76013946533203,
-32.06779479980469,
-35.3153190612793,
24.957866668... |
[H:6]/[C:1](=[N:11]/[N:10]([H:4])[H:5])/[O:12][C:2]([H:7])([H:8])[C:3](=[O:14])[O:13][H:9] | [
-1.443595051765442,
1.0389690399169922,
-0.37777000665664673,
0.6181939840316772,
0.5740569829940796,
0.9168409705162048,
1.582152009010315,
-0.21089400351047516,
-0.10013700276613235,
-2.350959062576294,
-1.4617209434509277,
1.295964002609253,
-2.2002809047698975,
-2.0238349437713623,
-... | [
-284240.9375
] | [
9.654901504516602,
118.92214965820312,
-30.940847396850586,
23.551733016967773,
-39.75988006591797,
-56.20425796508789,
-31.1818904876709,
-0.09323873370885849,
112.99089813232422,
23.31948471069336,
37.78156661987305,
-85.0757064819336,
26.087234497070312,
79.64354705810547,
82.49891662... |
[H+:6].[H:4][C-:1]([H:5])[C:2]1([O:12][N:10]([C:3](=[O:13])[N:11]([O:14]1)[H:9])[H:8])[H:7] | [
2.7787768840789795,
0.005338000133633614,
0.11055800318717957,
1.1353269815444946,
0.12210699915885925,
0.22565700113773346,
-1.532222032546997,
-0.11229699850082397,
-0.015752999112010002,
3.1860899925231934,
-0.5367400050163269,
1.1787070035934448,
3.0603630542755127,
1.2537020444869995,... | [
-284177.59375
] | [
-13.99793529510498,
36.346336364746094,
-25.762622833251953,
146.78057861328125,
132.34176635742188,
111.13470458984375,
14.431629180908203,
36.05448532104492,
53.36552429199219,
-25.318208694458008,
38.202606201171875,
-79.23320770263672,
4.456540584564209,
-92.39429473876953,
-0.061378... |
[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] | [
-2.4301140308380127,
0.6642630100250244,
0.17401300370693207,
0.136013001203537,
-1.5919090509414673,
0.09195499867200851,
1.3357770442962646,
1.307947039604187,
0.09060599654912949,
-2.740633010864258,
0.7369210124015808,
-0.8665990233421326,
-2.7134270668029785,
1.3182200193405151,
0.9... | [
-284233.3125
] | [
64.87145233154297,
-75.16316986083984,
-54.32658004760742,
26.85774040222168,
-46.550628662109375,
-101.8076171875,
-94.67237091064453,
162.0903778076172,
-27.97176742553711,
-3.885138750076294,
4.370279312133789,
2.8353359699249268,
-22.628385543823242,
30.78274154663086,
41.55585479736... |
[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] | [
-1.7673360109329224,
-0.2848089933395386,
-0.08869999647140503,
0.7481930255889893,
0.16101199388504028,
0.13722699880599976,
1.8993849754333496,
-0.6766629815101624,
0.4430939853191376,
-3.040550947189331,
1.506422996520996,
-0.08508799970149994,
-1.3439580202102661,
1.8505779504776,
0.... | [
-284172.90625
] | [
-45.25139236450195,
111.86529541015625,
27.580495834350586,
5.198790073394775,
24.225446701049805,
-50.67121124267578,
42.66285705566406,
-103.22891235351562,
33.37764358520508,
-20.028200149536133,
2.413111448287964,
-5.7683329582214355,
-58.325077056884766,
-41.69377899169922,
-29.6370... |
[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] | [
-0.4551379978656769,
-0.23372599482536316,
-0.16117599606513977,
2.052304983139038,
0.08860699832439423,
0.04944700002670288,
2.353571891784668,
-1.2378849983215332,
0.2093929946422577,
-2.451317071914673,
-1.2785550355911255,
-0.2452619969844818,
-1.559201955795288,
1.085790991783142,
0... | [
-284261.53125
] | [
12.270915985107422,
78.0374984741211,
28.289644241333008,
-19.899105072021484,
-60.85097122192383,
20.81929588317871,
34.77613067626953,
17.8714599609375,
11.459689140319824,
-13.946516036987305,
73.49150085449219,
40.353538513183594,
-3.4978387355804443,
-3.639460325241089,
-3.919151544... |
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[N:10]([C:2](=[O:12])[C:1]([H:4])([H:5])[H:6])[O:13][H:7] | [
-1.659898042678833,
-1.488281011581421,
-0.07429099828004837,
-1.379349946975708,
-0.046241000294685364,
-0.1648229956626892,
0.7077100276947021,
-0.6532750129699707,
0.6989930272102356,
-2.670651912689209,
-2.039310932159424,
-0.6656090021133423,
-1.5354150533676147,
-2.1401400566101074,
... | [
-284157.5
] | [
-22.25971794128418,
-113.27818298339844,
-62.31168746948242,
-312.0763854980469,
44.194271087646484,
-12.292631149291992,
57.757537841796875,
4.271961688995361,
4.675593852996826,
63.31584930419922,
59.35567092895508,
43.13311767578125,
1.554734706878662,
43.9173469543457,
-40.8371772766... |
[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] | [
2.963763952255249,
-0.9526330232620239,
0.0007009999826550484,
0.2759990096092224,
1.2152830362319946,
-0.39152899384498596,
-2.1304540634155273,
-0.8737289905548096,
0.13404500484466553,
3.209228992462158,
-1.9115359783172607,
-0.37765198945999146,
3.569304943084717,
-0.4746200144290924,
... | [
-284267.78125
] | [
-27.86281967163086,
23.23676300048828,
14.789640426635742,
-19.31722068786621,
-30.40406608581543,
-16.777069091796875,
6.778416156768799,
6.997848987579346,
-16.985057830810547,
7.509629249572754,
-16.347444534301758,
-5.156466960906982,
-2.4427082538604736,
2.7377429008483887,
-10.2989... |
[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] | [
1.778033971786499,
0.10387799888849258,
0.6649109721183777,
0.40979498624801636,
0.33247101306915283,
0.0963440015912056,
-1.3766039609909058,
-1.3465110063552856,
-0.15046100318431854,
2.983670949935913,
0.14424900710582733,
-0.8595770001411438,
1.70415198802948,
-0.5896289944648743,
1.... | [
-284313.9375
] | [
-8.55894947052002,
16.047592163085938,
-4.613391876220703,
-0.8082591891288757,
44.19426727294922,
7.147036075592041,
7.953376293182373,
10.2174072265625,
-10.944075584411621,
-10.34765338897705,
-22.868125915527344,
13.312209129333496,
0.5832152366638184,
6.258159637451172,
6.8068699836... |
[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] | [
-0.22472399473190308,
-0.39800000190734863,
-0.06834100186824799,
1.0388749837875366,
-1.1237250566482544,
-0.3695630133152008,
2.0057311058044434,
-0.43065500259399414,
0.3571450114250183,
-1.8751100301742554,
1.0613189935684204,
0.1519390046596527,
0.8219969868659973,
1.2124110460281372,... | [
-284130.53125
] | [
37.15934371948242,
31.284088134765625,
-44.228763580322266,
-38.4686393737793,
-37.981903076171875,
-52.419734954833984,
139.3643341064453,
119.7872543334961,
-29.801692962646484,
17.649280548095703,
31.13654899597168,
-3.296839714050293,
-35.66563034057617,
7.5344390869140625,
1.4865214... |
[H:5]/[C:1](=[N:10]/[O:12][H:4])/[C:2]([O:13][H:7])(/[C:3](=[N:11]\[O:14][H:9])/[H:8])[H:6] | [
-1.1236809492111206,
-1.0493619441986084,
-0.3971810042858124,
0.12820099294185638,
-1.072445034980774,
0.2811889946460724,
1.2443000078201294,
-0.9446349740028381,
-0.5359010100364685,
-2.1828129291534424,
1.7942290306091309,
-0.6721130013465881,
-1.6021649837493896,
-2.0639638900756836,
... | [
-284185.96875
] | [
-174.31674194335938,
78.99725341796875,
-65.95887756347656,
-36.97795867919922,
-40.379364013671875,
42.24308395385742,
109.2390365600586,
142.94688415527344,
-44.56598663330078,
69.37599182128906,
-21.150684356689453,
88.1244888305664,
25.258914947509766,
55.47120666503906,
11.773240089... |
[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] | [
-1.9464099407196045,
0.18848900496959686,
0.04125399887561798,
-0.5535309910774231,
1.0460540056228638,
0.18533100187778473,
1.6975740194320679,
-0.6623340249061584,
-0.3873699903488159,
-0.9866399765014648,
-1.4232829809188843,
-0.5703780055046082,
-2.35433292388916,
0.4493820071220398,
... | [
-284226.34375
] | [
103.07620239257812,
-42.533138275146484,
25.94932746887207,
82.58324432373047,
-45.94327163696289,
-53.673728942871094,
-45.624568939208984,
15.927679061889648,
-7.600496292114258,
14.776876449584961,
-11.329167366027832,
-32.238304138183594,
-44.48679733276367,
-1.3682252168655396,
6.36... |
[H+:4].[H+:6].[H:5]/[C:1](=[C:2](/[H:7])\[O:13]/[N:11]=[C:3](/[H:9])\[O-:14])/[N-:10][O:12][H:8] | [
-0.6335170269012451,
0.9656010270118713,
0.7410539984703064,
0.21038000285625458,
1.4544440507888794,
-0.3590559959411621,
0.5520690083503723,
-1.274472951889038,
0.37597599625587463,
-2.5718889236450195,
-0.7657340168952942,
-1.3020809888839722,
-0.523842990398407,
1.4338760375976562,
1... | [
-284063.53125
] | [
-16.525007247924805,
-40.94087600708008,
-41.1344108581543,
81.89275360107422,
58.43053436279297,
1.1933083534240723,
122.03273010253906,
49.886348724365234,
-22.128446578979492,
102.35433197021484,
15.894227981567383,
42.98793029785156,
-13.535895347595215,
12.117289543151855,
33.401332... |
[H:6][C:1](=[N:11][N:10]([H:4])[H:5])[O:12][C:2]([H:7])([H:8])[C:3](=[O:14])[O:13][H:9] | [
-1.1793409585952759,
0.9106950163841248,
-0.6425949931144714,
0.6263089776039124,
0.6234930157661438,
1.0241010189056396,
1.4710489511489868,
-0.3080199956893921,
-0.08037299662828445,
-2.417670965194702,
-0.41565701365470886,
1.395169973373413,
-2.210829019546509,
-1.9402220249176025,
0... | [
-284246.875
] | [
-40.75718688964844,
-16.153396606445312,
-50.15782928466797,
58.960487365722656,
-64.69692993164062,
-65.25704956054688,
106.57414245605469,
46.104766845703125,
102.74154663085938,
-2.0351037979125977,
-4.491299629211426,
-2.745652437210083,
20.40127182006836,
103.793701171875,
28.345560... |
[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] | [
1.330711007118225,
-0.4807890057563782,
-0.5885170102119446,
0.5099170207977295,
-0.14744700491428375,
0.7231370210647583,
-1.7972890138626099,
0.32373499870300293,
-0.5684999823570251,
2.1601409912109375,
1.0260640382766724,
-0.5398449897766113,
0.8122919797897339,
-0.16019800305366516,
... | [
-284241.71875
] | [
-20.835372924804688,
10.01533317565918,
-0.9648599028587341,
-19.912527084350586,
-29.21007537841797,
-67.54483795166016,
38.36265563964844,
-54.847145080566406,
-46.91940689086914,
22.46748161315918,
46.352935791015625,
2.2259557247161865,
17.42824935913086,
-2.4411299228668213,
41.8059... |
[H:6][C:2]([H:7])(/[C:1](=[N:11]\[N:10]([H:4])[H:5])/[C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
0.060676999390125275,
0.06548400223255157,
0.25014498829841614,
0.8554689884185791,
-1.1584479808807373,
0.542078971862793,
-1.420464038848877,
-0.06527099758386612,
0.07235100120306015,
2.0328381061553955,
2.440124988555908,
-0.37570101022720337,
2.6345040798187256,
0.8390979766845703,
... | [
-284323.25
] | [
-29.111555099487305,
12.948616981506348,
3.2689456939697266,
-3.620448112487793,
-45.41389846801758,
22.532609939575195,
-17.11438751220703,
-63.29976272583008,
-30.891386032104492,
-6.47993803024292,
5.01084566116333,
0.07089193910360336,
-58.41189193725586,
27.686325073242188,
5.392100... |
[H:6][C:1](=[N:11][N:10]([H:4])[H:5])[O:12][C:2]([H:7])([H:8])[C:3](=[O:14])[O:13][H:9] | [
1.1583340167999268,
-0.6823170185089111,
-0.8994770050048828,
-0.7255150079727173,
-0.5723109841346741,
0.9042310118675232,
-1.5135270357131958,
0.15528899431228638,
-0.12379299849271774,
2.1689469814300537,
0.20120300352573395,
1.5281779766082764,
2.8899459838867188,
1.2997859716415405,
... | [
-284274.40625
] | [
32.33585739135742,
-67.30850219726562,
60.375057220458984,
50.845558166503906,
-137.2503204345703,
-0.2417355477809906,
-77.20663452148438,
69.85397338867188,
84.17845916748047,
-30.416210174560547,
10.115139961242676,
-47.749473571777344,
8.61626148223877,
22.08989906311035,
-23.2919807... |
[H+:6].[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[O:12]/[C-:1]=[N:11]/[N:10]([H:4])[H:5] | [
-1.6440579891204834,
-0.7084940075874329,
-0.26597699522972107,
0.460004985332489,
-0.2917349934577942,
0.35463500022888184,
2.817678928375244,
0.17915600538253784,
0.002853000070899725,
-3.9512429237365723,
0.37273699045181274,
0.2647880017757416,
-3.517301082611084,
1.7957409620285034,
... | [
-284222.75
] | [
-25.817060470581055,
23.725788116455078,
1.855628490447998,
-5.907961845397949,
70.70053100585938,
-66.9713134765625,
-71.55480194091797,
-0.23373718559741974,
-35.06915283203125,
26.480981826782227,
-22.736793518066406,
-1.7999043464660645,
37.92413330078125,
20.686588287353516,
4.38749... |
[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] | [
1.142706036567688,
-0.3291029930114746,
-0.05004899948835373,
-1.0511430501937866,
0.9118360280990601,
0.758804976940155,
-1.1128950119018555,
-1.2387399673461914,
-0.5842409729957581,
2.3159379959106445,
-1.520745038986206,
0.925993025302887,
1.7696930170059204,
1.477431058883667,
-0.55... | [
-284230.34375
] | [
-9.56808090209961,
36.28950119018555,
-27.095191955566406,
29.066951751708984,
26.941848754882812,
-16.058265686035156,
-72.00142669677734,
96.11884307861328,
-10.248723030090332,
-11.330007553100586,
54.90231704711914,
-7.363070964813232,
29.425952911376953,
33.88337326049805,
23.047931... |
[H:7]/[C:2](=[N:10]\[O:12][C:1]([H:4])([H:5])[H:6])/[O:13][C:3](=[O:14])[N:11]([H:8])[H:9] | [
3.5231339931488037,
-0.40245598554611206,
0.0988830029964447,
0.18910600244998932,
0.3410069942474365,
-0.17485299706459045,
-2.0004260540008545,
0.1131410002708435,
0.05182600021362305,
3.063185930252075,
-1.1693120002746582,
0.9261869788169861,
3.6802868843078613,
-0.9892039895057678,
... | [
-284281.6875
] | [
-1.533155083656311,
25.412002563476562,
90.5468978881836,
98.33243560791016,
-4.8842973709106445,
24.011146545410156,
-22.00066375732422,
2.6688573360443115,
-3.2861080169677734,
37.80636978149414,
47.260406494140625,
-40.53418731689453,
11.418022155761719,
-10.911062240600586,
-29.91900... |
[H:7][C:2](=[N:10][O:13]/[C:3](=[N:11]\[O:14][H:9])/[H:8])[C:1]([H:5])([H:6])[O:12][H:4] | [
2.188896894454956,
0.4506169855594635,
0.5152770280838013,
1.8583749532699585,
-0.9302390217781067,
-0.046355001628398895,
-1.3606810569763184,
-0.8452240228652954,
0.2191309928894043,
0.9389309883117676,
1.2775670289993286,
-0.7288690209388733,
3.258073091506958,
0.6228799819946289,
0.6... | [
-284259.8125
] | [
-15.31762981414795,
21.600046157836914,
13.497098922729492,
-6.07718563079834,
11.883008003234863,
-3.6929171085357666,
6.689762115478516,
5.2589240074157715,
-17.28118133544922,
4.425430774688721,
9.902440071105957,
7.795042037963867,
-0.8704223036766052,
-10.412017822265625,
-4.2007269... |
[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] | [
0.6948670148849487,
1.6019140481948853,
0.042089998722076416,
-0.29764801263809204,
-0.3516699969768524,
-0.10983700305223465,
1.8811450004577637,
-0.42761099338531494,
0.49818700551986694,
0.5592290163040161,
2.7892630100250244,
0.14750799536705017,
1.4036040306091309,
1.4270509481430054,... | [
-284215.65625
] | [
-110.02727508544922,
140.90667724609375,
134.267822265625,
-127.84050750732422,
35.2471809387207,
47.05353927612305,
13.157388687133789,
-86.07840728759766,
-107.69625091552734,
-3.1710219383239746,
-59.595279693603516,
-11.870720863342285,
92.31549072265625,
-27.87766456604004,
-90.2099... |
[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] | [
1.3268059492111206,
0.10438600182533264,
0.03991999849677086,
-0.09901200234889984,
-0.36111199855804443,
0.579604983329773,
-1.2322670221328735,
0.3944759964942932,
-0.05553799867630005,
2.4810409545898438,
1.7876759767532349,
-0.18173199892044067,
0.8048070073127747,
2.052151918411255,
... | [
-284361
] | [
-30.970800399780273,
-64.96993255615234,
-17.622108459472656,
53.78211975097656,
-7.042075157165527,
-8.104574203491211,
-55.22267150878906,
26.53038787841797,
11.762317657470703,
-49.6038703918457,
-24.88225555419922,
12.837786674499512,
-31.04099464416504,
12.026528358459473,
6.7384610... |
[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] | [
-3.0141611099243164,
0.00828499998897314,
0.2061070054769516,
-0.7311429977416992,
-0.08276700228452682,
-0.10271400213241577,
1.6284199953079224,
0.10234399884939194,
0.058049000799655914,
-3.8374829292297363,
-0.7196739912033081,
0.27260100841522217,
-3.255315065383911,
0.824018001556396... | [
-284299.09375
] | [
-11.144391059875488,
12.660567283630371,
37.537193298339844,
16.34574317932129,
87.55896759033203,
-27.681180953979492,
63.48131561279297,
82.46862030029297,
-6.174927234649658,
5.567996501922607,
11.141578674316406,
-1.0504891872406006,
20.255149841308594,
-35.53574752807617,
32.8687973... |
[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] | [
1.147737979888916,
-0.115897998213768,
0.110944002866745,
-1.1732490062713623,
0.5965999960899353,
0.7841539978981018,
-0.9245240092277527,
-1.209175944328308,
-0.4959929883480072,
3.004767894744873,
0.40081799030303955,
0.2698439955711365,
1.4226080179214478,
1.6640390157699585,
-0.8657... | [
-284241.6875
] | [
61.464683532714844,
7.691855430603027,
-54.62958908081055,
30.88703727722168,
96.6532211303711,
19.509756088256836,
71.5433578491211,
-66.13985443115234,
-128.31475830078125,
17.61553382873535,
40.48724365234375,
3.404972553253174,
-49.72584533691406,
-20.559167861938477,
20.527267456054... |
[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] | [
-0.9049010276794434,
0.40977999567985535,
0.18339300155639648,
0.15324799716472626,
-0.4269149899482727,
0.6887019872665405,
1.4793230295181274,
-0.20000599324703217,
-0.01928200013935566,
0.44537100195884705,
2.090972900390625,
0.1080000028014183,
-1.1175899505615234,
2.489542007446289,
... | [
-284229.46875
] | [
50.10831832885742,
110.57463836669922,
16.506580352783203,
7.543132305145264,
-87.6850814819336,
-64.60909271240234,
7.1034770011901855,
45.870628356933594,
-9.351693153381348,
-48.0794792175293,
-35.22444534301758,
12.560845375061035,
-14.56613826751709,
-16.308082580566406,
2.907962799... |
[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] | [
-1.2287180423736572,
0.30148300528526306,
0.015848999843001366,
-0.09472700208425522,
-0.5052340030670166,
0.656237006187439,
1.2389609813690186,
0.08978500217199326,
0.12726899981498718,
-1.7703720331192017,
2.1634559631347656,
-0.5025020241737366,
-0.31844401359558105,
2.104142904281616,... | [
-284356.6875
] | [
6.736124038696289,
54.2754020690918,
-19.880268096923828,
11.221772193908691,
-11.711955070495605,
-25.468032836914062,
-14.0160493850708,
58.756568908691406,
50.272159576416016,
-30.564756393432617,
18.214868545532227,
-7.72620153427124,
6.041014671325684,
6.977927207946777,
1.347448468... |
[H:9][C:3](=[O:14])[N:11]([H:8])[N:10]([H:7])[C:2]([H:5])([H:6])[C:1](=[O:13])[O:12][H:4] | [
-1.5555219650268555,
-0.28621500730514526,
0.0929889976978302,
-0.962664008140564,
1.1036720275878906,
-0.25354498624801636,
2.096977949142456,
-0.21082399785518646,
0.5496100187301636,
-0.014604000374674797,
-0.9237639904022217,
-0.8751140236854553,
-1.2610160112380981,
1.7074999809265137... | [
-284342.5
] | [
0.6812031865119934,
29.97580909729004,
-35.018089294433594,
-22.7288875579834,
-31.932235717773438,
14.058361053466797,
-15.960984230041504,
-32.43102264404297,
-34.51970672607422,
-2.539165496826172,
2.8510196208953857,
8.017412185668945,
14.824762344360352,
17.82331657409668,
19.095657... |
[H+:8].[H:9][C:3]1=[N:10][O:13][C@:2]([O:14][N-:11]1)([H:7])[C:1]([H:5])([H:6])[O:12][H:4] | [
-1.6837899684906006,
-0.5519120097160339,
-0.25687798857688904,
-0.31492099165916443,
-0.28522101044654846,
0.10083899646997452,
1.9710930585861206,
0.39886900782585144,
0.28512701392173767,
-2.5339760780334473,
1.1645770072937012,
0.10075899958610535,
-1.8179930448532104,
-1.5749360322952... | [
-284194.3125
] | [
-55.23903274536133,
-73.10905456542969,
104.01480102539062,
-90.84635162353516,
51.17436981201172,
-9.736316680908203,
-110.65005493164062,
16.95258140563965,
-48.070125579833984,
2.7820370197296143,
31.754127502441406,
-15.336749076843262,
-7.531769752502441,
39.0077018737793,
-54.70767... |
[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] | [
-1.3362239599227905,
-1.006005048751831,
0.09705200046300888,
-0.8082630038261414,
1.2284599542617798,
0.4251219928264618,
1.7193629741668701,
-0.16755099594593048,
0.19305500388145447,
-2.1667819023132324,
-1.605870008468628,
-0.3408069908618927,
-1.1416419744491577,
-1.3096460103988647,
... | [
-284254
] | [
-24.300365447998047,
-36.049583435058594,
10.900038719177246,
-10.977583885192871,
0.4726208448410034,
30.031944274902344,
31.378271102905273,
-1.3278172016143799,
-3.5257019996643066,
16.209665298461914,
5.8430681228637695,
4.91527795791626,
-8.071555137634277,
4.747581481933594,
2.2869... |
[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[H:9] | [
1.2729560136795044,
-0.5656030178070068,
0.023933999240398407,
-0.09108699858188629,
-0.4650619924068451,
0.7125639915466309,
-3.1208810806274414,
0.4717549979686737,
-0.2568640112876892,
1.0705080032348633,
2.2040629386901855,
0.7702929973602295,
2.825392961502075,
0.5749220252037048,
-... | [
-284217.8125
] | [
76.6303482055664,
-22.653921127319336,
1.2071694135665894,
2.3185789585113525,
-114.12847900390625,
-22.62227439880371,
56.549232482910156,
-68.9312744140625,
45.18696212768555,
7.191695213317871,
-9.857572555541992,
-47.560394287109375,
22.586414337158203,
15.047479629516602,
-20.545503... |
[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] | [
-2.0307729244232178,
1.7317559719085693,
0.08308599889278412,
-1.0903359651565552,
-0.59648597240448,
-0.10691600292921066,
1.2323969602584839,
-0.7208880186080933,
0.19169700145721436,
-1.522871971130371,
2.7747249603271484,
0.35686200857162476,
-2.4635798931121826,
1.5565630197525024,
... | [
-284220.09375
] | [
67.22048950195312,
30.188579559326172,
-9.710274696350098,
-162.16970825195312,
-14.806015968322754,
45.839927673339844,
141.61373901367188,
125.52727508544922,
-79.34283447265625,
-16.063194274902344,
-50.80671691894531,
-33.4222526550293,
-43.667545318603516,
-18.76809310913086,
23.267... |
[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] | [
3.113279104232788,
-0.022064000368118286,
0.330487996339798,
0.7370479702949524,
0.02160399965941906,
-0.10443499684333801,
-1.8255419731140137,
-0.15882399678230286,
0.02725600078701973,
3.6195390224456787,
0.45138800144195557,
-0.6858559846878052,
2.711874008178711,
0.9396650195121765,
... | [
-284332.9375
] | [
3.6244146823883057,
33.37983322143555,
-45.92913818359375,
-11.841940879821777,
43.71727752685547,
-33.932884216308594,
-7.135661602020264,
-67.24847412109375,
10.666119575500488,
-29.91947364807129,
-24.10659408569336,
65.70279693603516,
29.565637588500977,
-75.49642944335938,
-46.49695... |
[H:7][C:2](=[N:11][O:13][H:8])[O:12][N:10]([C:3](=[O:14])[H:9])[C:1]([H:4])([H:5])[H:6] | [
1.9342679977416992,
-0.8008739948272705,
-0.21044699847698212,
-1.2186709642410278,
-0.13435399532318115,
-0.8533819913864136,
0.40511101484298706,
0.9824810028076172,
0.8734440207481384,
2.494621992111206,
-0.763638973236084,
-1.1200759410858154,
1.5705499649047852,
-1.762842059135437,
... | [
-284202.9375
] | [
36.96068572998047,
116.2713394165039,
36.95105743408203,
-1.8435343503952026,
15.789217948913574,
-69.32354736328125,
-39.03654861450195,
36.191619873046875,
-58.072879791259766,
23.210237503051758,
6.440699100494385,
-5.652110576629639,
-44.44860076904297,
-39.8911018371582,
15.54129695... |
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[O:13][C:2](=[N:10][O:12][C:1]([H:4])([H:5])[H:6])[H:7] | [
3.2096030712127686,
0.7045609951019287,
0.3082030117511749,
0.3947969973087311,
-0.9412699937820435,
-0.009556000120937824,
-1.2139519453048706,
0.7323489785194397,
0.03524800017476082,
3.3225290775299072,
1.642835021018982,
-0.33460500836372375,
2.9869000911712646,
1.107192039489746,
1.... | [
-284168.78125
] | [
78.43790435791016,
-14.71995735168457,
25.498353958129883,
114.06702423095703,
-94.73509979248047,
51.32600784301758,
-37.915992736816406,
32.160011291503906,
-79.36627197265625,
-15.879042625427246,
-38.89726638793945,
7.465514183044434,
-16.20069122314453,
-30.848468780517578,
-47.4101... |
[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] | [
1.2362630367279053,
0.028385000303387642,
-0.031683001667261124,
-0.09705100208520889,
0.3683690130710602,
0.5486930012702942,
-1.1512490510940552,
-0.5197219848632812,
-0.018239999189972878,
2.5334510803222656,
-1.4453059434890747,
-0.371286004781723,
1.1806540489196777,
-1.92955303192138... | [
-284357.71875
] | [
51.19369888305664,
0.1299707293510437,
-25.234174728393555,
7.683624744415283,
7.480472087860107,
39.57663345336914,
-28.558517456054688,
-20.428977966308594,
-30.626760482788086,
3.992987871170044,
-0.37959790229797363,
-2.206774950027466,
-7.661269664764404,
-9.990955352783203,
3.48884... |
[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] | [
3.1589760780334473,
-0.5014879703521729,
0.015819000080227852,
-0.23184500634670258,
0.2983590066432953,
-0.047426000237464905,
-1.619757056236267,
-0.39803600311279297,
-0.013407999649643898,
3.002479076385498,
-1.5136549472808838,
-0.3985759913921356,
3.8574490547180176,
-0.0445670001208... | [
-284318.5
] | [
14.025307655334473,
-41.91111373901367,
28.17203140258789,
19.781286239624023,
-19.952117919921875,
17.654258728027344,
23.762096405029297,
-6.105600357055664,
0.188279926776886,
-2.2769317626953125,
6.564936637878418,
11.240967750549316,
22.40885353088379,
13.543087005615234,
-8.5318403... |
[H+:5].[H+:9].[H:4][C:1]#[N:10].[H:6][C:2]([H:7])([O-:12])[O:13]/[N+:11](=[C-:3]\[O-:14])/[H:8] | [
-2.8309669494628906,
0.860846996307373,
0.2317570000886917,
-0.1137159988284111,
-1.4199199676513672,
-0.0880649983882904,
1.7517520189285278,
1.1818300485610962,
0.2252810001373291,
-3.4475739002227783,
1.3576769828796387,
-0.6731240153312683,
-3.7742700576782227,
0.9120799899101257,
1.... | [
-284158.5625
] | [
-26.570892333984375,
-78.67262268066406,
38.160850524902344,
52.38533020019531,
-43.80918884277344,
-5.657144069671631,
48.692691802978516,
-42.84796142578125,
8.705424308776855,
58.56797409057617,
-30.449440002441406,
33.88846206665039,
88.22698974609375,
-3.913632869720459,
-65.0210800... |
[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] | [
0.39878299832344055,
-0.7994880080223083,
0.05399800091981888,
1.8335750102996826,
-0.19895599782466888,
-0.18622399866580963,
-2.0628249645233154,
-0.7267060279846191,
-0.05840599909424782,
-0.49935999512672424,
1.3048479557037354,
1.4450700283050537,
0.0592069998383522,
-1.65592694282531... | [
-284255.03125
] | [
-17.94830894470215,
-36.15022277832031,
12.35753345489502,
45.56446075439453,
-2.747159481048584,
84.9806900024414,
-36.56744384765625,
-8.446148872375488,
-68.36821746826172,
-28.06122589111328,
-20.909862518310547,
-111.99673461914062,
38.70055389404297,
-30.322731018066406,
-4.5080657... |
[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] | [
-2.8454339504241943,
-1.0441780090332031,
0.014573999680578709,
-2.0638670921325684,
0.17625300586223602,
-0.018355999141931534,
1.362099051475525,
-0.2625730037689209,
-0.14607000350952148,
-4.107852935791016,
-0.9668189883232117,
-0.023948000743985176,
-2.3679559230804443,
-1.58664405345... | [
-284242.9375
] | [
-85.1227798461914,
-110.42266845703125,
29.998464584350586,
7.186054229736328,
81.26181030273438,
8.114665031433105,
-53.81574249267578,
56.99996566772461,
-25.017608642578125,
88.68060302734375,
6.381697654724121,
15.755656242370605,
-47.48244094848633,
31.86664390563965,
-63.8721504211... |
[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] | [
0.7161830067634583,
0.6283649802207947,
0.7968689799308777,
1.6968859434127808,
-0.23077000677585602,
0.01507600024342537,
-1.7568860054016113,
-0.39449501037597656,
0.6952610015869141,
-1.7658560276031494,
1.5470720529556274,
-0.846189022064209,
0.6512640118598938,
0.2471659928560257,
1... | [
-284300.8125
] | [
-51.70355987548828,
-29.634611129760742,
23.29776382446289,
-79.60433959960938,
35.24533462524414,
-0.7802050113677979,
85.40774536132812,
15.752303123474121,
31.410114288330078,
23.877620697021484,
-0.24397793412208557,
-9.206803321838379,
3.5465831756591797,
3.2935409545898438,
-15.830... |
[H:8][C:3](=[O:13])[O:12][N:10]([H:7])/[C:2](=[N:11]\[O:14][H:9])/[C:1]([H:4])([H:5])[H:6] | [
-0.8262220025062561,
1.8757200241088867,
-0.0875369980931282,
-0.8651729822158813,
0.41177400946617126,
-0.10096199810504913,
2.2237539291381836,
0.1015779972076416,
0.4019030034542084,
-0.42305201292037964,
2.1790659427642822,
-1.2970880270004272,
-1.8911099433898926,
2.3815369606018066,
... | [
-284175.1875
] | [
78.49252319335938,
8.488667488098145,
-63.31281280517578,
-140.76197814941406,
-70.97764587402344,
-34.85795211791992,
174.54017639160156,
-84.21368408203125,
-62.55686950683594,
-19.879512786865234,
-7.98684024810791,
86.10041046142578,
67.6102066040039,
-26.956668853759766,
8.625617980... |
[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] | [
-0.24409599602222443,
-0.6327610015869141,
0.20789200067520142,
0.9401879906654358,
-1.2616180181503296,
0.3805679976940155,
1.9729069471359253,
-0.1344510018825531,
-0.25534000992774963,
0.15760399401187897,
1.5995479822158813,
-0.35325199365615845,
0.7039380073547363,
0.5795819759368896,... | [
-284175.84375
] | [
7.984438896179199,
27.818836212158203,
133.68763732910156,
201.46673583984375,
-27.38093376159668,
-15.772722244262695,
30.148883819580078,
-48.69337463378906,
-27.114845275878906,
-56.86334228515625,
-20.8873348236084,
26.218873977661133,
-53.25703048706055,
19.628673553466797,
-27.3908... |
[H+:5].[H+:8].[H:4][C-:1]([H:6])[N:10]([C:3](=[O:14])[H:9])[O:12]/[C:2](=[N:11]/[O-:13])/[H:7] | [
-1.074064016342163,
1.8344210386276245,
-0.3202440142631531,
1.081691026687622,
-0.2596150040626526,
0.8597649931907654,
-1.8388090133666992,
-0.6519370079040527,
-0.3866710066795349,
0.016690999269485474,
2.0620388984680176,
-0.24404700100421906,
-2.07362699508667,
2.4884510040283203,
0... | [
-284153.46875
] | [
-108.1209945678711,
-33.40718460083008,
-7.607665538787842,
30.85820198059082,
-5.017026424407959,
-55.158348083496094,
13.545232772827148,
81.89349365234375,
-27.82596206665039,
-31.19101905822754,
16.96344757080078,
-6.684419631958008,
88.61390686035156,
-34.389984130859375,
-41.970081... |
[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] | [
-1.6537660360336304,
1.5020819902420044,
-0.05734400078654289,
0.07671599835157394,
-0.14674599468708038,
0.34477299451828003,
2.230396032333374,
-0.10918299853801727,
-0.08216699957847595,
-1.9372119903564453,
0.7966660261154175,
-0.9741430282592773,
-1.4525820016860962,
2.444309949874878... | [
-284221.21875
] | [
17.085859298706055,
41.180973052978516,
12.238790512084961,
-69.14803314208984,
-48.98767852783203,
-3.3276214599609375,
8.214173316955566,
46.13661575317383,
10.076811790466309,
-7.903836250305176,
31.99395179748535,
69.84485626220703,
11.030755043029785,
-35.10594177246094,
62.04661560... |
[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] | [
-0.5113750100135803,
-0.17203499376773834,
-0.3101840019226074,
-0.3656570017337799,
1.3064509630203247,
0.07690499722957611,
1.742427945137024,
-0.9892460107803345,
-0.08454599976539612,
-3.1393280029296875,
-0.9410629868507385,
0.9647279977798462,
-2.428363084793091,
0.3822920024394989,
... | [
-284309.125
] | [
-26.864397048950195,
23.085905075073242,
4.268462657928467,
19.820144653320312,
3.0216948986053467,
62.90507125854492,
-7.139973163604736,
-24.063947677612305,
-15.405680656433105,
-4.310372829437256,
-18.22510528564453,
-19.19816017150879,
-2.6829047203063965,
17.38798713684082,
-10.206... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.