smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.03551999852061272,
0.14862500131130219,
0.053405001759529114,
-2.9190099239349365,
-0.3677400052547455,
-0.8581349849700928,
-2.8701369762420654,
0.0770839974284172,
0.8584949970245361,
-1.088642954826355,
-1.4591259956359863,
0.5693299770355225,
-0.8471019864082336,
1.7571500539779663,
... | [
-198304.21875
] | [
1.4937158823013306,
-1.025878667831421,
-3.32997989654541,
-3.741513252258301,
4.880768299102783,
19.75080680847168,
11.681893348693848,
-9.767878532409668,
-34.871273040771484,
-3.23189115524292,
-16.948659896850586,
14.940070152282715,
-10.249197959899902,
9.478352546691895,
-2.4638929... |
[H+:6].[H:5]/[N:11]=[C:1](\[N-:12][N:13]([H:7])[H:8])/[N:10]([H:4])[N:9]([H:2])[H:3] | [
0.5054489970207214,
-0.5612469911575317,
0.08948200196027756,
-2.5814099311828613,
0.19360899925231934,
-0.7757390141487122,
-2.528214931488037,
-0.31521400809288025,
1.1176589727401733,
-0.9390689730644226,
-1.7690210342407227,
-0.22180600464344025,
2.2198050022125244,
-1.5239239931106567... | [
-198212.5
] | [
-31.361976623535156,
51.01279830932617,
32.23258972167969,
8.965371131896973,
-14.500243186950684,
57.99092483520508,
29.456727981567383,
28.984878540039062,
-91.81846618652344,
-7.702306270599365,
62.463462829589844,
-14.981100082397461,
-41.61380386352539,
3.5915935039520264,
9.6243324... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.4978480041027069,
-0.47620099782943726,
0.05750599876046181,
-0.7308899760246277,
1.8653810024261475,
-0.2482450008392334,
0.5132759809494019,
1.5371650457382202,
-1.3075209856033325,
1.5734440088272095,
0.9675940275192261,
0.9064630270004272,
2.281320095062256,
-1.0700130462646484,
0.... | [
-198295.78125
] | [
40.041568756103516,
-3.531294345855713,
-13.063395500183105,
-30.16565704345703,
9.020894050598145,
-7.6280107498168945,
-6.14247465133667,
-5.704625606536865,
4.183021545410156,
3.7771804332733154,
0.6160956621170044,
2.2099268436431885,
28.390634536743164,
16.641658782958984,
7.0156836... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.12332399934530258,
0.030856000259518623,
-0.030208000913262367,
-3.0952110290527344,
0.110105000436306,
-0.8113669753074646,
-2.8092880249023438,
-0.09672100096940994,
0.9720240235328674,
-1.3768099546432495,
-1.645975947380066,
0.017965000122785568,
-0.7935360074043274,
1.67917501926422... | [
-198269.46875
] | [
-112.00875854492188,
-12.688826560974121,
29.80938148498535,
64.23806762695312,
-6.335361480712891,
66.2015151977539,
12.465339660644531,
10.381402969360352,
-40.468265533447266,
29.612321853637695,
32.179691314697266,
-0.712487518787384,
49.24817657470703,
-16.838520050048828,
-17.02042... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.7672500014305115,
-0.196369007229805,
0.006118999794125557,
-1.2117350101470947,
2.2940080165863037,
0.270361989736557,
-0.6954470276832581,
1.7009010314941406,
-1.260890007019043,
0.8948929905891418,
1.591454029083252,
0.6358019709587097,
2.3029611110687256,
-1.1361479759216309,
-0.00... | [
-198283.828125
] | [
-27.656755447387695,
52.408164978027344,
20.457677841186523,
8.978249549865723,
-46.051265716552734,
-41.62781524658203,
12.112821578979492,
6.031385898590088,
0.16178986430168152,
34.34695053100586,
38.231632232666016,
6.600466251373291,
20.08757209777832,
1.8935095071792603,
-8.3492507... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.038033001124858856,
0.13660100102424622,
0.016248999163508415,
-2.967897891998291,
-0.3764269948005676,
-0.7677590250968933,
-2.6519100666046143,
-0.10270799696445465,
0.8902990221977234,
-1.092805027961731,
-1.5070290565490723,
0.4523929953575134,
-0.9195259809494019,
1.744629979133606,... | [
-198303.203125
] | [
-15.036486625671387,
38.10322570800781,
21.893714904785156,
13.270614624023438,
11.771527290344238,
25.892812728881836,
-21.92449378967285,
6.682234287261963,
0.8782795667648315,
2.513059616088867,
-4.843560695648193,
3.5459299087524414,
24.55567741394043,
-2.84195876121521,
2.9743914604... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.7031099796295166,
-0.16965800523757935,
0.14966000616550446,
-2.220583915710449,
-1.3280359506607056,
-0.3873780071735382,
-1.688230037689209,
-1.3735649585723877,
1.1592040061950684,
0.4531809985637665,
-2.1195900440216064,
-0.238413006067276,
2.502063035964966,
0.5702000260353088,
0.... | [
-198260.046875
] | [
143.9726104736328,
33.57267761230469,
-36.08539962768555,
32.6430549621582,
6.190052032470703,
-1.1541868448257446,
20.737714767456055,
27.867401123046875,
-47.45552444458008,
-36.39279556274414,
31.303359985351562,
2.64670991897583,
-7.302494525909424,
-32.247745513916016,
-4.2342052459... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.009503000415861607,
0.04490799829363823,
0.05871099978685379,
-2.843724012374878,
0.004062999971210957,
-0.8987110257148743,
-2.8527040481567383,
0.00723200011998415,
0.820796012878418,
-1.2752759456634521,
-1.6060459613800049,
0.5516179800033569,
-0.9641259908676147,
1.4991250038146973... | [
-198284.8125
] | [
73.3232421875,
-44.953575134277344,
-8.266485214233398,
23.24485206604004,
0.5493019223213196,
33.627662658691406,
27.283170700073242,
11.695635795593262,
-42.082244873046875,
8.874566078186035,
22.826847076416016,
-9.899374961853027,
36.76405334472656,
19.864431381225586,
16.74357795715... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.013503000140190125,
0.1822029948234558,
-0.051270000636577606,
-3.201092004776001,
-0.48892199993133545,
-0.12652499973773956,
-2.408111095428467,
-0.06938199698925018,
1.1981600522994995,
-0.9791640043258667,
-1.4557850360870361,
0.3677240014076233,
-0.6201519966125488,
2.03145694732666... | [
-198289.875
] | [
4.244685649871826,
-57.8026123046875,
-19.226654052734375,
49.218605041503906,
27.18890380859375,
-5.433815002441406,
12.370889663696289,
16.8810977935791,
-40.756256103515625,
-0.7070576548576355,
-4.829800605773926,
-3.4523792266845703,
-3.3330025672912598,
-12.90064525604248,
-3.92829... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.0312890000641346,
0.07829900085926056,
-0.04138899967074394,
-3.2202699184417725,
-0.39130899310112,
-0.33863699436187744,
-2.479093074798584,
0.2942799925804138,
1.1020129919052124,
-1.109997034072876,
-1.4986649751663208,
0.5348960161209106,
-0.6851959824562073,
1.8433929681777954,
... | [
-198269.28125
] | [
73.97640991210938,
12.531349182128906,
-11.143932342529297,
48.661277770996094,
14.980591773986816,
13.214631080627441,
-3.3150694370269775,
-7.64365291595459,
-70.59762573242188,
-6.6485700607299805,
24.172582626342773,
-19.713998794555664,
13.662691116333008,
-4.303709983825684,
-16.60... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.0491270013153553,
0.09480500221252441,
0.06410399824380875,
-2.9471449851989746,
-0.4417229890823364,
-0.6936200261116028,
-2.704317092895508,
0.2412019968032837,
0.8141300082206726,
-1.0835850238800049,
-1.404587984085083,
0.6895700097084045,
-0.889510989189148,
1.672700047492981,
-0.... | [
-198303.4375
] | [
-15.516510009765625,
28.398778915405273,
-31.712379455566406,
0.18881236016750336,
13.690443992614746,
12.984573364257812,
-15.750388145446777,
1.6451547145843506,
28.459381103515625,
-10.351237297058105,
-14.421747207641602,
13.044989585876465,
-13.802955627441406,
10.149297714233398,
0... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.5930060148239136,
-0.4348450005054474,
0.10770300030708313,
-0.8543390035629272,
2.2917048931121826,
-0.2195499986410141,
0.7763789892196655,
1.8794740438461304,
-1.2271770238876343,
1.1880899667739868,
1.3032740354537964,
1.0578019618988037,
1.712839961051941,
-1.6345579624176025,
-0.... | [
-198236.96875
] | [
65.80611419677734,
62.70009231567383,
43.67925262451172,
69.81733703613281,
-37.524723052978516,
-46.97004699707031,
-57.41751480102539,
-11.134464263916016,
57.13982391357422,
-30.166900634765625,
-25.69682502746582,
-5.870631217956543,
37.200096130371094,
-4.129612445831299,
-5.3153586... |
[H+:3].[H+:8].[H:2][N-:9][N:10]([H:4])[C:1](=[N:11][H:5])[N:12]([H:6])[N-:13][H:7] | [
-0.7958009839057922,
-0.12147600203752518,
-0.0565279982984066,
2.0043699741363525,
-1.3042329549789429,
0.8568170070648193,
2.060755968093872,
-1.2407020330429077,
-1.2493029832839966,
-0.03945399820804596,
-1.9293030500411987,
0.16206799447536469,
-2.8489859104156494,
-0.0951929986476898... | [
-198194.90625
] | [
-26.106849670410156,
-130.83135986328125,
17.365890502929688,
13.506133079528809,
26.717103958129883,
-88.01052856445312,
-18.16839027404785,
38.76941680908203,
109.49954986572266,
-20.562509536743164,
-95.46045684814453,
4.52059268951416,
76.18102264404297,
-44.002830505371094,
-21.2123... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.7861700057983398,
0.15251199901103973,
0.05301700159907341,
1.5251820087432861,
-1.8757450580596924,
0.3253740072250366,
0.9214230179786682,
-1.8756150007247925,
-1.1097999811172485,
-0.5353400111198425,
-1.814013957977295,
0.6570839881896973,
-2.849069118499756,
0.4252200126647949,
-... | [
-198263.015625
] | [
-56.43136215209961,
-149.97146606445312,
8.78687858581543,
52.643795013427734,
-11.28720474243164,
-9.463726997375488,
-8.207919120788574,
5.023829460144043,
-12.063741683959961,
19.248144149780273,
35.13739013671875,
-15.332210540771484,
59.71683883666992,
-25.95537567138672,
8.96133613... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.030208000913262367,
0.16423599421977997,
-0.18306300044059753,
-3.060194969177246,
-0.38251999020576477,
-0.5367630124092102,
-2.5820300579071045,
0.2153249979019165,
1.125380039215088,
-1.0182709693908691,
-1.489866018295288,
0.5474860072135925,
-0.7293580174446106,
2.0071139335632324,
... | [
-198290.53125
] | [
-13.46882438659668,
-47.59373474121094,
20.75472068786621,
9.215879440307617,
14.281295776367188,
34.69252395629883,
-4.207844257354736,
-14.50296688079834,
-36.41715621948242,
3.946864128112793,
29.759387969970703,
-22.3887939453125,
47.110660552978516,
-45.6412353515625,
-5.16009426116... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.8107089996337891,
-0.052994001656770706,
0.04856099933385849,
2.150876998901367,
-1.2504010200500488,
0.39641299843788147,
1.3598610162734985,
-2.138875961303711,
-0.7815039753913879,
-0.6324859857559204,
-1.9068859815597534,
0.10189100354909897,
-2.6946749687194824,
0.4979490041732788,... | [
-198256.796875
] | [
36.73212432861328,
45.03624725341797,
-44.098182678222656,
-6.6016387939453125,
-3.8666162490844727,
35.6457405090332,
14.552251815795898,
60.75682830810547,
26.928754806518555,
20.00496482849121,
-20.0858154296875,
5.953937530517578,
17.85090446472168,
-8.900209426879883,
-12.5459442138... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.031828999519348145,
0.14447100460529327,
-0.062449999153614044,
-3.144115924835205,
-0.4910759925842285,
-0.40988799929618835,
-2.6026968955993652,
0.03164900094270706,
1.0608110427856445,
-0.9883109927177429,
-1.4881850481033325,
0.38387298583984375,
-0.7873719930648804,
1.8007160425186... | [
-198303.15625
] | [
2.3848178386688232,
4.0373992919921875,
4.3961944580078125,
18.530241012573242,
14.456073760986328,
6.068237781524658,
0.2914368510246277,
5.692018032073975,
-15.622625350952148,
-16.438474655151367,
6.567018985748291,
-1.6367591619491577,
0.1816013753414154,
5.1861114501953125,
3.252098... |
[H+:4].[H:5][N-:11]/[C:1](=[N:10]/[N:9]([H:2])[H:3])/[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.7193679809570312,
-0.3134300112724304,
0.0405299998819828,
-1.7124079465866089,
1.1427520513534546,
-0.30605700612068176,
-0.06751299649477005,
1.4502270221710205,
-1.2184950113296509,
1.381837010383606,
1.431650996208191,
0.10287000238895416,
2.504173994064331,
0.28745099902153015,
0.... | [
-198201.9375
] | [
33.085121154785156,
-32.885799407958984,
-7.94736909866333,
116.57473754882812,
58.9843864440918,
2.699427843093872,
-62.3432731628418,
21.613670349121094,
33.99546432495117,
-97.24805450439453,
-23.41238784790039,
69.99947357177734,
29.50868034362793,
40.31157302856445,
13.6068315505981... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.015877999365329742,
0.0043299999088048935,
0.06405899673700333,
-3.257504940032959,
-0.2840009927749634,
-0.5476610064506531,
-2.590606927871704,
0.5080879926681519,
0.8447849750518799,
-1.0859980583190918,
-1.2909879684448242,
1.0195059776306152,
-0.6994709968566895,
1.7967829704284668... | [
-198280.578125
] | [
52.04774856567383,
12.876678466796875,
-46.70817947387695,
67.28019714355469,
10.929452896118164,
25.35494041442871,
10.377781867980957,
-16.484941482543945,
-48.038143157958984,
-29.050701141357422,
29.446186065673828,
-85.42719268798828,
-17.550901412963867,
1.9741655588150024,
-6.4043... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.027049999684095383,
0.1008249968290329,
-0.051433999091386795,
-3.10568904876709,
0.004815000109374523,
-0.47154098749160767,
-2.526150941848755,
-0.303505003452301,
1.1866049766540527,
-1.0712980031967163,
-1.6837799549102783,
-0.02435299940407276,
-0.9288930296897888,
1.721704006195068... | [
-198290.109375
] | [
-14.355302810668945,
-43.040897369384766,
-41.89072036743164,
50.18452835083008,
-2.366666316986084,
47.584835052490234,
-1.3533337116241455,
14.602370262145996,
-35.5482063293457,
-0.7600804567337036,
11.815225601196289,
10.160043716430664,
53.9130744934082,
-18.057796478271484,
-7.4921... |
[H:7][N-:13][N:12]([H:6])/[C:1](=[N:11]\[H:5])/[N:10]([H:4])[N+:9]([H:2])([H:3])[H:8] | [
-0.8386539816856384,
-0.17411300539970398,
0.08825600147247314,
2.301470994949341,
-0.9719880223274231,
0.36367499828338623,
1.6151620149612427,
-1.5788140296936035,
-1.0065380334854126,
-0.14661400020122528,
-2.0628879070281982,
0.43075400590896606,
-2.7305209636688232,
0.7176290154457092... | [
-198208.203125
] | [
-34.676475524902344,
39.1791877746582,
-48.774658203125,
22.547082901000977,
-29.096477508544922,
47.43954849243164,
10.43830680847168,
38.247291564941406,
8.863441467285156,
8.001477241516113,
-26.803808212280273,
3.023336172103882,
53.15409469604492,
-91.919677734375,
-10.0028085708618... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.6711909770965576,
-0.35361701250076294,
-0.0002789999998640269,
2.7537589073181152,
-0.34704700112342834,
0.20677299797534943,
2.1119589805603027,
-1.1610150337219238,
-1.0591830015182495,
0.7704749703407288,
-1.650642991065979,
0.6413159966468811,
-2.5424880981445312,
-1.05275201797485... | [
-198270.65625
] | [
9.37576961517334,
-82.30779266357422,
-22.76865577697754,
-66.45249938964844,
2.896052360534668,
-27.631858825683594,
-35.37068176269531,
5.567984580993652,
17.72188377380371,
-24.648895263671875,
25.582351684570312,
17.96255111694336,
42.44960403442383,
-5.1730055809021,
-26.61528396606... |
[H+:8].[H:7][N-:13][N:12]([H:6])/[C:1](=[N:11]/[H:5])/[N:10]([H:4])[N:9]([H:2])[H:3] | [
-0.8825250267982483,
-0.15967099368572235,
0.0686120018362999,
1.6856729984283447,
1.7014820575714111,
-0.18654300272464752,
0.8785219788551331,
1.3756999969482422,
1.3022359609603882,
-1.17707097530365,
1.483320951461792,
-0.33421099185943604,
-2.785083055496216,
0.2734690010547638,
0.2... | [
-198203.140625
] | [
125.01150512695312,
-76.73937225341797,
-42.27448654174805,
46.014244079589844,
-17.852882385253906,
-37.808082580566406,
3.620622396469116,
28.260173797607422,
-81.79698181152344,
20.72425079345703,
56.27128982543945,
-15.192605972290039,
31.179872512817383,
-31.135478973388672,
-22.661... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.0201990008354187,
0.20165400207042694,
-0.16392500698566437,
2.7433390617370605,
-0.577895998954773,
0.9793670177459717,
2.926568031311035,
-0.17762699723243713,
-0.6575779914855957,
1.0493390560150146,
-1.5976020097732544,
-0.4139249920845032,
0.7845690250396729,
1.8569780588150024,
0... | [
-198271.53125
] | [
-144.7986297607422,
72.85271453857422,
45.59632110595703,
-12.430702209472656,
6.916578769683838,
-15.879499435424805,
0.5032114386558533,
8.413317680358887,
27.98611068725586,
-12.120983123779297,
56.18205261230469,
8.764009475708008,
-37.27566909790039,
4.699047088623047,
-15.674814224... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.044456999748945236,
0.12017200142145157,
-0.09337399899959564,
-3.012151002883911,
-0.3490560054779053,
-0.6260920166969299,
-2.7971389293670654,
0.07573699951171875,
0.8800830245018005,
-1.1123249530792236,
-1.3982809782028198,
0.6308150291442871,
-0.751338005065918,
1.8415759801864624,... | [
-198297.953125
] | [
-26.27902603149414,
0.02354091964662075,
20.409927368164062,
8.29616928100586,
5.1798834800720215,
-2.6275885105133057,
-0.4980507791042328,
1.769901990890503,
31.44100570678711,
7.19420051574707,
-21.960668563842773,
17.42852210998535,
23.072458267211914,
-14.607853889465332,
-12.271721... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.020018000155687332,
0.7361230254173279,
0.19540899991989136,
-1.5958800315856934,
-1.94514000415802,
-0.22275300323963165,
-1.9506460428237915,
-0.750773012638092,
-1.2055679559707642,
-1.9486409425735474,
0.2263839989900589,
0.7566149830818176,
0.5111079812049866,
2.220355987548828,
... | [
-198252.8125
] | [
-17.706811904907227,
-76.57868194580078,
-41.16697311401367,
-0.7690238952636719,
-16.035255432128906,
6.670373916625977,
19.948163986206055,
19.28359603881836,
24.9737548828125,
63.19858169555664,
-16.723485946655273,
22.481630325317383,
86.14940643310547,
69.59004211425781,
-43.0340614... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.8352299928665161,
-0.0714849978685379,
0.09553200006484985,
1.664971947669983,
0.9610710144042969,
-0.527275025844574,
1.452481985092163,
0.6665099859237671,
1.1919490098953247,
-0.736981987953186,
2.0095300674438477,
-0.3795740008354187,
-2.5035390853881836,
0.7650079727172852,
0.098... | [
-198224.1875
] | [
60.51642990112305,
6.155448913574219,
-30.973743438720703,
3.737215757369995,
36.45478820800781,
44.6887092590332,
-38.825748443603516,
32.56659698486328,
-56.309593200683594,
31.726970672607422,
-68.0135498046875,
4.333273410797119,
22.093957901000977,
-77.23896026611328,
-29.2085742950... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.4165630042552948,
-0.604619026184082,
-0.0312890000641346,
2.874152898788452,
0.2934249937534332,
0.13015200197696686,
2.398348093032837,
-0.5720530152320862,
-1.0014679431915283,
0.9976009726524353,
-1.1556320190429688,
1.1377919912338257,
-1.6685359477996826,
-2.0148251056671143,
-0... | [
-198243.09375
] | [
43.13434982299805,
-50.56629943847656,
43.71114730834961,
-67.9032974243164,
12.518121719360352,
-4.882085800170898,
-54.32917785644531,
0.3268158435821533,
16.548866271972656,
4.439907073974609,
59.500465393066406,
-30.639286041259766,
14.732734680175781,
7.7991557121276855,
20.19976234... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.012613999657332897,
0.1158130019903183,
0.004488000180572271,
-3.055690050125122,
-0.3192969858646393,
-0.6893529891967773,
-2.6950650215148926,
0.1715179979801178,
0.9364020228385925,
-1.0873010158538818,
-1.4860889911651611,
0.5111799836158752,
-0.8558229804039001,
1.851546049118042,
... | [
-198306.875
] | [
12.670160293579102,
28.1411190032959,
-1.123924732208252,
13.104015350341797,
1.7171862125396729,
17.682138442993164,
-2.141435146331787,
-6.344577789306641,
-5.750312805175781,
0.7285625338554382,
0.4802800416946411,
-3.585761547088623,
19.423686981201172,
-20.148698806762695,
5.7855234... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.709318995475769,
-0.20618599653244019,
0.07303900271654129,
-1.1605240106582642,
2.446367025375366,
-0.0420599989593029,
-0.30128198862075806,
1.7990549802780151,
-1.2376840114593506,
0.9187489748001099,
1.4361590147018433,
0.7753779888153076,
2.4989969730377197,
-0.9645670056343079,
-... | [
-198269.875
] | [
58.80229568481445,
-42.68075942993164,
-34.54252624511719,
14.781190872192383,
-49.95947265625,
-2.1566598415374756,
16.880613327026367,
-9.652480125427246,
0.7038595080375671,
-42.191104888916016,
-1.5228325128555298,
4.064116954803467,
-30.356264114379883,
46.18907928466797,
36.6456413... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.015901999548077583,
0.1521800011396408,
0.06585100293159485,
-3.0898449420928955,
-0.7755709886550903,
-0.4700640141963959,
-2.5913259983062744,
0.28441599011421204,
0.8776789903640747,
-1.0799859762191772,
-1.4026240110397339,
0.6005560159683228,
-0.7408779859542847,
1.929110050201416,
... | [
-198290.578125
] | [
44.14775466918945,
31.29059600830078,
-16.92852783203125,
62.11345291137695,
57.422847747802734,
26.593833923339844,
-2.1162447929382324,
-10.49105453491211,
-48.92453384399414,
8.069931030273438,
-6.629765510559082,
1.5283560752868652,
-11.755463600158691,
-6.166466236114502,
8.05207443... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.04548000171780586,
0.143669992685318,
-0.005522000137716532,
2.989622116088867,
-0.6592029929161072,
0.6877830028533936,
2.811053991317749,
0.30914199352264404,
-0.823809027671814,
1.0138310194015503,
-1.5394150018692017,
-0.5931289792060852,
0.8003969788551331,
1.908195972442627,
-0.... | [
-198290.78125
] | [
48.82674026489258,
38.8749885559082,
-38.836997985839844,
-18.01447296142578,
46.559818267822266,
-37.61871337890625,
-14.261547088623047,
-21.213481903076172,
38.65097427368164,
18.463071823120117,
43.00318908691406,
21.06755256652832,
-42.11684799194336,
-28.56418800354004,
5.876229286... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.8298609852790833,
-0.17075200378894806,
-0.1012599989771843,
-2.269577980041504,
-1.5469640493392944,
-0.17694999277591705,
-1.6886800527572632,
-1.3258310556411743,
1.3235889673233032,
-0.18501600623130798,
-2.09755802154541,
-0.33218199014663696,
2.915178060531616,
-0.15931600332260132... | [
-198238.9375
] | [
28.472530364990234,
-38.47768020629883,
35.93013000488281,
9.76515007019043,
12.369867324829102,
-9.927850723266602,
27.99418830871582,
26.861019134521484,
-59.85238265991211,
31.68402099609375,
48.005672454833984,
-13.984186172485352,
-22.4124755859375,
20.774959564208984,
-5.6451921463... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.024125000461935997,
0.13331499695777893,
-0.07356300204992294,
-3.04183292388916,
-0.36059999465942383,
-0.5286549925804138,
-2.652271032333374,
0.046160999685525894,
1.0387439727783203,
-1.04475998878479,
-1.4983750581741333,
0.4856640100479126,
-0.8623359799385071,
1.7572439908981323,
... | [
-198309.109375
] | [
3.9884841442108154,
13.200446128845215,
2.0261435508728027,
-11.982674598693848,
-4.06860876083374,
-5.393445014953613,
-1.071557641029358,
-1.7952476739883423,
-1.358272671699524,
-0.6754460334777832,
13.912384033203125,
-11.277434349060059,
8.618597030639648,
2.0115153789520264,
-5.159... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.012095999903976917,
0.06210299953818321,
-0.023854000493884087,
2.9337658882141113,
-0.019745999947190285,
0.9742090106010437,
2.9241139888763428,
-0.055776000022888184,
-0.7548729777336121,
1.02190101146698,
-1.6081219911575317,
-0.5874149799346924,
0.8696050047874451,
1.71733999252319... | [
-198292.046875
] | [
-19.130178451538086,
11.71045207977295,
-20.049484252929688,
-28.173765182495117,
-15.089886665344238,
-27.049957275390625,
-11.367807388305664,
8.0448579788208,
31.6551456451416,
30.286937713623047,
27.508066177368164,
16.44586944580078,
-4.291935920715332,
-1.2548820972442627,
10.16037... |
[H+:8].[H:7][N-:13][N:12]([H:6])/[C:1](=[N:11]/[H:5])/[N:10]([H:4])[N:9]([H:2])[H:3] | [
0.05611100047826767,
-0.033939000219106674,
-0.33776700496673584,
-3.054811954498291,
-0.3023880124092102,
-0.5344439744949341,
-2.780669927597046,
-0.12231200188398361,
0.9537220001220703,
-1.635725975036621,
-1.4232449531555176,
0.47976601123809814,
-0.5398039817810059,
1.770846009254455... | [
-198213.484375
] | [
-66.35669708251953,
-2.3764007091522217,
82.57373809814453,
16.513545989990234,
41.722896575927734,
12.342450141906738,
-29.24770736694336,
9.232118606567383,
57.31122589111328,
55.61349868774414,
-17.2066707611084,
-13.19202995300293,
42.18232345581055,
-37.36562728881836,
-31.087783813... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.6370779871940613,
-0.4071289896965027,
-0.022004999220371246,
-2.9862310886383057,
-0.4120450019836426,
-0.21657800674438477,
-2.0026910305023193,
-0.7856389880180359,
1.2736740112304688,
-0.604174017906189,
-1.771069049835205,
-0.6192929744720459,
2.345808982849121,
-1.185238003730774,
... | [
-198224.84375
] | [
-22.49246597290039,
-157.9987335205078,
7.793483734130859,
40.63923645019531,
-13.264698028564453,
-14.939777374267578,
-16.462751388549805,
38.180259704589844,
-93.15119934082031,
-19.623706817626953,
64.0575180053711,
16.293642044067383,
-7.052464485168457,
-19.302255630493164,
2.98120... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.036458998918533325,
0.10922099649906158,
0.042392000555992126,
-2.988123893737793,
-0.4287300109863281,
-0.7178289890289307,
-2.7947380542755127,
0.2206130027770996,
0.8523470163345337,
-1.131453037261963,
-1.4716579914093018,
0.6245840191841125,
-0.7974950075149536,
1.7774310111999512,
... | [
-198309.078125
] | [
-2.757648229598999,
1.7326672077178955,
-0.4266892373561859,
-0.03531019389629364,
5.376724720001221,
8.214967727661133,
10.076387405395508,
-8.455880165100098,
-26.415258407592773,
-2.56711745262146,
13.30528450012207,
-9.184633255004883,
-0.7877267003059387,
1.9215874671936035,
0.25944... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.7662590146064758,
-0.13477300107479095,
-0.052949998527765274,
1.0210620164871216,
2.428539991378784,
0.06344199925661087,
0.6593589782714844,
1.4865390062332153,
1.300948977470398,
-0.6351140141487122,
1.6439100503921509,
-0.6425110101699829,
-2.547816038131714,
-0.5422000288963318,
... | [
-198287.265625
] | [
59.5703125,
-17.160436630249023,
-14.261253356933594,
17.392250061035156,
-10.774309158325195,
9.445230484008789,
-17.893186569213867,
-4.690976619720459,
13.191014289855957,
7.733248710632324,
-11.08195686340332,
-17.407257080078125,
-0.10404275357723236,
-9.78549861907959,
-6.923851490... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.6783260107040405,
-0.33136099576950073,
0.07811400294303894,
2.49851393699646,
-0.6589319705963135,
0.12630799412727356,
1.5821939706802368,
-1.2408649921417236,
-1.126075029373169,
0.6578159928321838,
-1.7117350101470947,
0.42403799295425415,
-2.43196702003479,
-0.9432079792022705,
-... | [
-198242.9375
] | [
69.55753326416016,
-13.865792274475098,
23.50263786315918,
3.372650623321533,
1.639917016029358,
-40.492557525634766,
-7.311712265014648,
-41.01255798339844,
-29.19654655456543,
-8.496582984924316,
67.61918640136719,
64.95700073242188,
60.3289794921875,
-21.832529067993164,
40.9151191711... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.04944799840450287,
0.19731900095939636,
-0.09602099657058716,
3.0076119899749756,
-0.2936980128288269,
0.8089029788970947,
2.817095994949341,
0.02891799993813038,
-0.8152689933776855,
1.0945450067520142,
-1.5345669984817505,
-0.5952739715576172,
0.9244250059127808,
1.7663949728012085,
... | [
-198281.9375
] | [
31.122562408447266,
-33.66802215576172,
22.813167572021484,
-20.992259979248047,
-11.991582870483398,
2.5634260177612305,
-21.52830696105957,
-0.7971076965332031,
33.67900466918945,
-4.35219669342041,
34.08207321166992,
22.189085006713867,
-24.192153930664062,
-4.990921497344971,
-8.3841... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.02370000071823597,
0.15950900316238403,
0.00030899999546818435,
-2.973262071609497,
-0.3333429992198944,
-0.6831899881362915,
-2.7341160774230957,
0.028154000639915466,
0.9588879942893982,
-1.0765080451965332,
-1.479449987411499,
0.5185449719429016,
-0.8176339864730835,
1.866348028182983... | [
-198307.46875
] | [
6.581221580505371,
-25.986835479736328,
2.590116500854492,
-11.086772918701172,
-0.7703911662101746,
0.7443220615386963,
8.98331069946289,
-3.806729793548584,
-22.503997802734375,
2.5766894817352295,
13.182459831237793,
-13.076313018798828,
17.695270538330078,
-13.43869400024414,
2.89087... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.04638199880719185,
0.08643899857997894,
0.07925599813461304,
-2.931818962097168,
-0.11546699702739716,
-0.9089429974555969,
-2.9013850688934326,
-0.19197200238704681,
0.8418290019035339,
-1.2171670198440552,
-1.5636509656906128,
0.3824619948863983,
-0.6412060260772705,
1.8375500440597534... | [
-198294.015625
] | [
-17.64810562133789,
-46.683170318603516,
-5.733921527862549,
26.52281951904297,
10.985616683959961,
47.018306732177734,
19.02302360534668,
21.321273803710938,
-44.6995849609375,
8.617146492004395,
44.40147399902344,
-19.489404678344727,
34.35045623779297,
-18.76015853881836,
-4.246154785... |
[H+:6].[H:5]/[N:11]=[C:1](\[N-:12][N:13]([H:7])[H:8])/[N:10]([H:4])[N:9]([H:2])[H:3] | [
0.7210249900817871,
-0.14608600735664368,
-0.02332800067961216,
-2.103372097015381,
-1.6370899677276611,
-0.09257200360298157,
-1.0282599925994873,
-1.4170180559158325,
1.4138940572738647,
0.1007940024137497,
-1.8711450099945068,
-0.898019015789032,
2.429582118988037,
0.18075400590896606,
... | [
-198240.140625
] | [
69.16634368896484,
4.807003021240234,
16.714656829833984,
41.485694885253906,
36.0313606262207,
54.06563949584961,
-21.317094802856445,
10.225590705871582,
-60.86796569824219,
-19.381366729736328,
47.14138412475586,
28.7966365814209,
-10.32964038848877,
-43.843074798583984,
-55.172283172... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.024607999250292778,
0.08551699668169022,
-0.025793999433517456,
-3.0803020000457764,
-0.26463600993156433,
-0.5645470023155212,
-2.6489648818969727,
-0.004947999957948923,
1.0808290243148804,
-1.143962025642395,
-1.5071779489517212,
0.2831459939479828,
-0.7740489840507507,
1.797467947006... | [
-198307.578125
] | [
-1.5221282243728638,
32.22209167480469,
-15.824580192565918,
11.157968521118164,
9.330222129821777,
20.352569580078125,
0.4380766749382019,
-0.13003595173358917,
-19.407567977905273,
2.5587730407714844,
-25.359678268432617,
11.395755767822266,
27.603103637695312,
-12.044498443603516,
8.2... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.4138540029525757,
-0.49720001220703125,
-0.06116199865937233,
2.576345920562744,
0.13626499474048615,
0.6478689908981323,
2.6714510917663574,
-0.11611700057983398,
-0.9533550143241882,
1.293455958366394,
-1.7884639501571655,
0.06777399778366089,
-2.3217830657958984,
-1.067788004875183,
... | [
-198212.609375
] | [
-131.3627471923828,
-123.94859313964844,
-24.482702255249023,
-4.833486080169678,
4.893320083618164,
8.436634063720703,
-70.71429443359375,
6.153769493103027,
41.79804611206055,
-69.74537658691406,
81.58009338378906,
30.468591690063477,
91.2156753540039,
-50.65965270996094,
-36.763008117... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.7230070233345032,
-0.3128820061683655,
-0.06400799751281738,
2.61564302444458,
-0.48779600858688354,
0.4084340035915375,
2.056088924407959,
-1.2118159532546997,
-0.9345639944076538,
0.7535979747772217,
-1.7997870445251465,
0.5681959986686707,
-2.6043341159820557,
-1.0661669969558716,
... | [
-198227.171875
] | [
90.62300109863281,
-58.29404830932617,
34.51942825317383,
16.72224235534668,
2.9535067081451416,
27.383991241455078,
4.431971549987793,
73.70600891113281,
30.0356388092041,
-33.509361267089844,
47.663169860839844,
-14.956525802612305,
101.34528350830078,
-16.061250686645508,
-37.01094818... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.05663000047206879,
0.20259800553321838,
0.07220300287008286,
-3.0337090492248535,
-0.6067910194396973,
-0.6643310189247131,
-2.7820661067962646,
-0.05067000165581703,
0.8546720147132874,
-1.0186920166015625,
-1.4224870204925537,
0.553970992565155,
-0.7075989842414856,
1.9424779415130615,... | [
-198299.15625
] | [
-33.855064392089844,
-39.06501770019531,
-6.040043354034424,
29.363195419311523,
23.824474334716797,
17.932981491088867,
-1.8380036354064941,
2.9367012977600098,
16.44255828857422,
-2.5785512924194336,
32.93439483642578,
-32.1663818359375,
9.617560386657715,
-17.084495544433594,
18.23391... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.02679700031876564,
0.1108509972691536,
-0.01955699920654297,
-3.0219979286193848,
-0.33195599913597107,
-0.6154940128326416,
-2.701756000518799,
0.027194999158382416,
0.9655789732933044,
-1.0887099504470825,
-1.508823037147522,
0.45280200242996216,
-0.8159390091896057,
1.772022008895874,... | [
-198311.8125
] | [
2.953249454498291,
4.73776912689209,
0.25812476873397827,
1.7724372148513794,
2.708160400390625,
2.241539716720581,
-0.05254136025905609,
0.9227786660194397,
-0.17356862127780914,
-0.26713109016418457,
2.53092622756958,
-1.6180042028427124,
3.936591386795044,
0.3938882350921631,
0.136892... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.670615017414093,
-0.43525800108909607,
-0.0768280029296875,
2.544344902038574,
-0.18437600135803223,
0.44156599044799805,
2.1617701053619385,
-1.4646220207214355,
-0.7989739775657654,
0.38574400544166565,
-1.934190034866333,
0.3862679898738861,
-2.4727180004119873,
-0.3391149938106537,
... | [
-198268.140625
] | [
42.46490478515625,
52.18372344970703,
39.00358581542969,
-65.74229431152344,
-38.22547912597656,
-29.18096351623535,
-24.45323371887207,
70.33036804199219,
41.05125427246094,
9.634442329406738,
-28.967906951904297,
15.286482810974121,
-15.624859809875488,
0.807924747467041,
5.04897212982... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.5028470158576965,
-0.5012120008468628,
0.03719000145792961,
-0.5163919925689697,
2.714026927947998,
-0.0374240018427372,
-0.9195730090141296,
1.5129820108413696,
1.2243330478668213,
-1.6418269872665405,
0.709263026714325,
-0.896103024482727,
-1.4476079940795898,
-2.0784189701080322,
0... | [
-198243.390625
] | [
13.795106887817383,
-63.48640060424805,
-40.56943893432617,
21.739717483520508,
-76.06060791015625,
29.50023651123047,
37.43588638305664,
28.78182601928711,
-36.70229721069336,
43.89199447631836,
16.669355392456055,
24.708223342895508,
5.170804500579834,
-63.48096466064453,
13.7815666198... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.04856099933385849,
0.07267100363969803,
-0.14111199975013733,
2.975857973098755,
-0.3050670027732849,
0.6081169843673706,
2.4964919090270996,
-0.1498109996318817,
-0.9616259932518005,
0.9200159907341003,
-1.494117021560669,
-0.6551179885864258,
1.0756510496139526,
1.6559079885482788,
-... | [
-198264.875
] | [
-102.3191146850586,
62.81074905395508,
64.60821533203125,
18.19187355041504,
-12.730382919311523,
17.599098205566406,
6.278569221496582,
41.160255432128906,
66.24437713623047,
38.79381561279297,
17.834901809692383,
34.96198654174805,
-57.6963005065918,
-6.387911319732666,
1.6613553762435... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.02098100073635578,
0.10718300193548203,
0.005859000142663717,
-3.0317020416259766,
-0.2560949921607971,
-0.707647979259491,
-2.794213056564331,
-0.11719000339508057,
0.8994899988174438,
-1.125959038734436,
-1.5120270252227783,
0.45335298776626587,
-0.8070709705352783,
1.8303489685058594,... | [
-198308.296875
] | [
6.93283748626709,
17.103593826293945,
1.0182360410690308,
18.42055320739746,
5.225889682769775,
7.2809672355651855,
8.69211483001709,
10.379663467407227,
-13.112643241882324,
-1.459700584411621,
-5.435009002685547,
3.837390422821045,
5.0738139152526855,
-8.41938304901123,
-0.807714879512... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.10035999864339828,
0.17607499659061432,
0.06691499799489975,
-2.7134640216827393,
-0.5499749779701233,
-0.930620014667511,
-3.048090934753418,
0.185822993516922,
0.8247179985046387,
-1.0439749956130981,
-1.3948400020599365,
0.8301759958267212,
-0.301952987909317,
2.1687309741973877,
-0... | [
-198243.78125
] | [
-197.53761291503906,
-72.15804290771484,
-3.0748291015625,
-13.081866264343262,
42.88829040527344,
52.26453399658203,
51.975440979003906,
-16.259355545043945,
-84.6773452758789,
-22.29564666748047,
44.687076568603516,
-36.082313537597656,
17.34455108642578,
-57.431053161621094,
19.769025... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.021074999123811722,
0.08468600362539291,
0.038322001695632935,
-3.0288050174713135,
-0.09618300199508667,
-0.42378899455070496,
-2.597754955291748,
0.13274499773979187,
0.9868860244750977,
-1.0192049741744995,
-1.5749249458312988,
0.291456013917923,
-0.9471799731254578,
1.687389969825744... | [
-198265.078125
] | [
-51.444637298583984,
86.03893280029297,
-37.180442810058594,
-17.01361656188965,
-15.564167022705078,
-45.5039176940918,
39.237464904785156,
-7.125701904296875,
-8.627714157104492,
-14.725154876708984,
-39.88671112060547,
29.892213821411133,
28.015621185302734,
0.4908706247806549,
-14.32... |
[H+:4].[H:5][N-:11]/[C:1](=[N:10]/[N:9]([H:2])[H:3])/[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.7081059813499451,
-0.3196679949760437,
-0.16145700216293335,
0.8659470081329346,
2.3794870376586914,
-0.24217499792575836,
-0.11148300021886826,
1.8925650119781494,
1.2300820350646973,
-1.6093169450759888,
1.4875409603118896,
-0.06269799917936325,
-1.9393019676208496,
-1.643350005149841... | [
-198234.96875
] | [
19.945478439331055,
-4.080456256866455,
35.19495391845703,
-5.576834678649902,
14.901496887207031,
12.444536209106445,
64.1942367553711,
-4.926079750061035,
-70.04229736328125,
89.94577026367188,
-50.22039794921875,
-71.67959594726562,
-3.1831421852111816,
43.38233947753906,
-9.943352699... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.7396230101585388,
-0.026272999122738838,
-0.05764999985694885,
-1.5899649858474731,
2.4257349967956543,
0.14487099647521973,
-0.8286120295524597,
1.7448539733886719,
-1.094627022743225,
0.9143450260162354,
1.6598930358886719,
0.3022409975528717,
2.1995949745178223,
-1.0009429454803467,
... | [
-198226.3125
] | [
-11.456724166870117,
-12.800522804260254,
49.21303939819336,
25.768632888793945,
-70.98190307617188,
-3.8344969749450684,
-23.547256469726562,
-8.261358261108398,
-4.15636682510376,
-30.852508544921875,
40.18791580200195,
8.275551795959473,
32.04533004760742,
94.07229614257812,
-19.87291... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.10701300203800201,
0.052340999245643616,
0.07500100135803223,
-2.895979881286621,
0.08767999708652496,
-0.8739140033721924,
-2.9848859310150146,
-0.29479798674583435,
0.8514660000801086,
-1.1185710430145264,
-1.4598599672317505,
0.29755398631095886,
-0.6420649886131287,
1.730584025382995... | [
-198273.515625
] | [
-95.41657257080078,
20.720426559448242,
-9.9248046875,
11.73978042602539,
4.451559066772461,
39.331722259521484,
49.18385696411133,
32.58890151977539,
-62.27771759033203,
-14.686087608337402,
-21.09325408935547,
8.242979049682617,
-26.535066604614258,
16.68366241455078,
-6.73786592483520... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.2175150066614151,
0.5867549777030945,
0.05395900085568428,
-2.467665910720825,
-1.1513279676437378,
0.24483700096607208,
-2.0428860187530518,
-0.26207199692726135,
-1.1375689506530762,
-1.4264440536499023,
1.4038729667663574,
0.6716920137405396,
1.6459399461746216,
1.9374010562896729,
... | [
-198255.9375
] | [
-47.780029296875,
75.28569030761719,
-4.895884990692139,
9.442523002624512,
17.77226448059082,
-12.296899795532227,
-34.86572265625,
16.681259155273438,
-67.70767211914062,
-7.612647533416748,
-66.02372741699219,
-21.583677291870117,
-42.002166748046875,
-4.755918979644775,
-0.1991527080... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.6376569867134094,
-0.1611420065164566,
-0.011529999785125256,
-2.0435259342193604,
-1.3506250381469727,
-0.17269399762153625,
-1.1779119968414307,
-1.3730820417404175,
1.2217739820480347,
0.1871339976787567,
-1.9646090269088745,
-0.362652987241745,
2.2601261138916016,
0.6321060061454773,... | [
-198240.546875
] | [
153.38685607910156,
-62.62969970703125,
-21.785991668701172,
-17.84434700012207,
6.353740692138672,
8.744035720825195,
-20.712406158447266,
34.551353454589844,
-27.579191207885742,
11.870373725891113,
-47.59230422973633,
-1.1305012702941895,
2.2248528003692627,
-92.52436828613281,
-47.14... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.14584599435329437,
0.6882579922676086,
-0.1140500009059906,
1.7651439905166626,
-2.019454002380371,
-0.14582699537277222,
1.8730629682540894,
-1.0535399913787842,
1.0447139739990234,
1.8459450006484985,
0.11071799695491791,
-0.8344569802284241,
-0.011262999847531319,
2.460824966430664,
... | [
-198285.796875
] | [
41.01713562011719,
33.988746643066406,
28.05449867248535,
4.885094165802002,
-31.703426361083984,
-19.433975219726562,
-25.072540283203125,
-5.008126735687256,
-3.2318341732025146,
36.531166076660156,
18.429845809936523,
-3.500483274459839,
-35.22895050048828,
38.64998245239258,
17.84972... |
[H+:3].[H:2][N-:9][N:10]([H:4])/[C:1](=[N:11]\[H:5])/[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.1276099979877472,
0.028192000463604927,
-0.0189449992030859,
2.6702980995178223,
0.29564300179481506,
1.215419054031372,
3.489495038986206,
-0.4983380138874054,
-0.5712190270423889,
1.2343460321426392,
-1.5677520036697388,
-0.7341979742050171,
1.0042669773101807,
1.5059679746627808,
-... | [
-198186.609375
] | [
103.70350646972656,
-13.71063232421875,
3.0979883670806885,
-25.166383743286133,
-9.756464004516602,
-105.22421264648438,
-93.65984344482422,
62.599143981933594,
53.86481857299805,
12.954185485839844,
49.11396408081055,
23.92816925048828,
-90.25885009765625,
-6.949006080627441,
40.564300... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.8028690218925476,
-0.05186700075864792,
0.09533700346946716,
-2.146003007888794,
-1.7884269952774048,
-0.3115540146827698,
-1.3388340473175049,
-1.2580809593200684,
1.3163659572601318,
0.2272139936685562,
-1.9221839904785156,
-0.4079279899597168,
2.724200963973999,
0.13292700052261353,
... | [
-198251.859375
] | [
-56.886802673339844,
-89.38233947753906,
-55.655670166015625,
51.36170196533203,
42.0621452331543,
44.58380126953125,
-22.737354278564453,
-8.131210327148438,
-61.200069427490234,
-3.7228755950927734,
30.980806350708008,
-4.654750823974609,
-42.414730072021484,
-44.59592819213867,
-50.58... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.44359201192855835,
-0.4690450131893158,
-0.044509001076221466,
-0.20714500546455383,
2.574254035949707,
-0.22870999574661255,
-0.6176940202713013,
1.7906179428100586,
1.4318209886550903,
-1.8619179725646973,
0.5717560052871704,
-0.8186579942703247,
-0.7605379819869995,
-2.29193806648254... | [
-198252.09375
] | [
-66.41374206542969,
-88.3808364868164,
21.151655197143555,
-11.505409240722656,
-45.44558334350586,
45.85902404785156,
6.690359592437744,
-12.247200012207031,
-88.82786560058594,
-37.620792388916016,
18.63902473449707,
6.183804035186768,
-8.338967323303223,
-12.32160758972168,
3.84291625... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.026751000434160233,
0.10361500084400177,
-0.010669000446796417,
-3.084836006164551,
-0.60105299949646,
-0.3522599935531616,
-2.508862018585205,
0.2633500099182129,
1.0804369449615479,
-1.0400480031967163,
-1.490530014038086,
0.4028150141239166,
-0.9385280013084412,
1.6266579627990723,
... | [
-198285.3125
] | [
4.274107933044434,
-18.097501754760742,
-32.275028228759766,
23.18315887451172,
36.17902374267578,
19.371517181396484,
0.6730945706367493,
-12.33683967590332,
-56.886199951171875,
-9.659374237060547,
-15.455657958984375,
11.948251724243164,
43.232765197753906,
2.91949725151062,
15.823157... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.27107301354408264,
0.6398169994354248,
0.0696209967136383,
-1.4053599834442139,
-2.299675941467285,
-0.12500199675559998,
-2.1308250427246094,
-0.9957510232925415,
-0.8918619751930237,
-1.6004689931869507,
-0.07638800144195557,
1.2218600511550903,
-0.41387999057769775,
2.527323007583618... | [
-198259.359375
] | [
79.67781066894531,
-50.62733840942383,
32.03819274902344,
14.491640090942383,
15.364481925964355,
-6.292367458343506,
87.7348403930664,
-28.66649627685547,
18.9208984375,
-14.393231391906738,
-20.135845184326172,
-11.161576271057129,
-8.047500610351562,
-20.459762573242188,
-3.5489606857... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.039746999740600586,
0.11032100021839142,
-0.10411199927330017,
-2.949246883392334,
-0.34950798749923706,
-0.7785390019416809,
-2.902266025543213,
-0.08240000158548355,
0.8144630193710327,
-1.2153730392456055,
-1.4277939796447754,
0.6492559909820557,
-0.6196060180664062,
1.932361006736755... | [
-198299.4375
] | [
-15.940681457519531,
30.104713439941406,
53.3258171081543,
7.687254428863525,
6.654755115509033,
5.24455451965332,
-0.6495844721794128,
5.398986339569092,
10.562825202941895,
20.93589973449707,
30.60304069519043,
-28.23343276977539,
-12.63882064819336,
-5.722378730773926,
1.5061030387878... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.010993000119924545,
0.22905099391937256,
-0.18189400434494019,
-2.9709110260009766,
-0.9354119896888733,
-0.5153740048408508,
-2.718055009841919,
0.25901100039482117,
1.0490349531173706,
-0.9080309867858887,
-1.5008440017700195,
0.3336620032787323,
-1.018056035041809,
1.7043479681015015... | [
-198262.75
] | [
23.076169967651367,
-81.77810668945312,
68.10279846191406,
16.37887954711914,
88.245849609375,
66.42022705078125,
6.5310540199279785,
-34.73953628540039,
-43.89051055908203,
1.8923332691192627,
-43.924949645996094,
25.74270248413086,
30.35287857055664,
7.615454196929932,
11.8596467971801... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.08020500093698502,
0.0481950007379055,
-0.21528500318527222,
-3.1236729621887207,
-0.6563730239868164,
-0.21146099269390106,
-2.5357680320739746,
0.4370209872722626,
1.123695969581604,
-1.0195239782333374,
-1.3827589750289917,
1.0116560459136963,
-1.2290300130844116,
1.380903959274292,
... | [
-198236.03125
] | [
-69.68441772460938,
97.2087173461914,
70.61882781982422,
48.02048873901367,
63.90645980834961,
17.39006996154785,
18.259153366088867,
-28.72119903564453,
-82.59563446044922,
-6.230805397033691,
53.62165451049805,
-95.65955352783203,
71.15825653076172,
16.92072296142578,
-1.47521591186523... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.0030799999367445707,
0.059223998337984085,
0.0031419999431818724,
-3.2214839458465576,
-0.3915170133113861,
-0.2624239921569824,
-2.5758469104766846,
0.39868399500846863,
0.9423289895057678,
-0.9965100288391113,
-1.387887954711914,
0.33643901348114014,
-0.7624409794807434,
1.592282056808... | [
-198245.0625
] | [
28.357810974121094,
14.18848991394043,
-12.65769100189209,
-10.490350723266602,
-27.41105079650879,
-24.331180572509766,
12.896591186523438,
-5.79685640335083,
-24.944387435913086,
-29.631927490234375,
-44.10517501831055,
19.719736099243164,
45.1921501159668,
23.556514739990234,
-16.3469... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.044071998447179794,
0.1261029988527298,
-0.011950000189244747,
-3.0194149017333984,
-0.2928459942340851,
-0.6665459871292114,
-2.719265937805176,
0.059429001063108444,
0.9118300080299377,
-1.0957759618759155,
-1.4363689422607422,
0.6130319833755493,
-0.8644520044326782,
1.769580960273742... | [
-198308.421875
] | [
-25.619239807128906,
10.473784446716309,
5.10416841506958,
-0.18090412020683289,
-9.191356658935547,
-7.971137523651123,
1.6569393873214722,
-0.24573887884616852,
1.477683663368225,
5.69138240814209,
5.301075458526611,
-10.925167083740234,
-11.607542037963867,
0.4814184308052063,
2.85958... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.27866101264953613,
-0.5422719717025757,
0.18426500260829926,
0.18656399846076965,
2.354048013687134,
-0.19911900162696838,
0.15660500526428223,
0.9694399833679199,
-1.203050971031189,
2.0694549083709717,
0.38467100262641907,
0.7251960039138794,
1.9946999549865723,
-1.7161710262298584,
... | [
-198243.5
] | [
181.19239807128906,
-77.35806274414062,
-15.448005676269531,
9.351110458374023,
-10.079889297485352,
15.681316375732422,
62.54847717285156,
64.00650024414062,
49.18376159667969,
-78.22317504882812,
0.988138735294342,
-6.921324253082275,
14.340558052062988,
24.605876922607422,
14.89566230... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.7639780044555664,
-0.22508199512958527,
-0.048983000218868256,
1.0564290285110474,
2.6349589824676514,
0.01405400037765503,
0.35929200053215027,
1.4686720371246338,
1.4243940114974976,
-1.0334830284118652,
1.4950729608535767,
-0.6221020221710205,
-2.399164915084839,
-1.149580955505371,
... | [
-198231.71875
] | [
-33.53083419799805,
-18.43845558166504,
-1.0118955373764038,
-22.47595977783203,
-63.12875747680664,
27.50650978088379,
48.50386047363281,
33.1881217956543,
-88.89754486083984,
4.281454086303711,
27.440937042236328,
0.3250086307525635,
7.2523393630981445,
57.842559814453125,
-19.97856140... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.010103000327944756,
0.15784800052642822,
-0.04391700029373169,
-2.9987399578094482,
-0.45522499084472656,
-0.5772240161895752,
-2.682612895965576,
0.08532000333070755,
1.0085910558700562,
-1.0027339458465576,
-1.4372899532318115,
0.5458130240440369,
-0.6653800010681152,
1.937764048576355... | [
-198300.40625
] | [
6.193430423736572,
-10.195352554321289,
-7.214168548583984,
9.329158782958984,
24.195707321166992,
25.52889633178711,
6.826848983764648,
-4.704675197601318,
-10.81436538696289,
-5.958425998687744,
7.296041488647461,
-11.790200233459473,
-19.706247329711914,
5.011817932128906,
-2.46350646... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.02895200066268444,
0.06723500043153763,
-0.045869000256061554,
-3.18204402923584,
-0.0594480000436306,
-0.5517600178718567,
-2.6602349281311035,
-0.038127999752759933,
1.068701982498169,
-1.2396659851074219,
-1.5475809574127197,
0.3756220042705536,
-0.7442529797554016,
1.7732429504394531... | [
-198300.171875
] | [
14.258023262023926,
2.125936508178711,
-11.50765323638916,
49.58827590942383,
1.0116429328918457,
27.564008712768555,
6.2925190925598145,
5.053082466125488,
-21.104467391967773,
13.437861442565918,
13.904890060424805,
-11.039700508117676,
15.603011131286621,
-4.755690097808838,
0.2143217... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.39346399903297424,
-0.5695059895515442,
0.14582400023937225,
0.6498370170593262,
2.513885021209717,
-0.3261620104312897,
1.291511058807373,
1.3470909595489502,
-1.2484910488128662,
1.6062250137329102,
0.7597349882125854,
1.1569499969482422,
1.1024340391159058,
-2.3763439655303955,
-0.3... | [
-198277.15625
] | [
13.19312572479248,
20.072290420532227,
6.866203784942627,
-8.423667907714844,
-15.465561866760254,
4.67963981628418,
-17.102025985717773,
-11.710408210754395,
30.512672424316406,
4.127981662750244,
-4.112197399139404,
-12.636394500732422,
10.672593116760254,
55.189029693603516,
2.3883302... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.020983999595046043,
0.09394499659538269,
0.023946000263094902,
-3.0063579082489014,
-0.1036899983882904,
-0.7558050155639648,
-2.718390941619873,
-0.01003899984061718,
0.9329720139503479,
-1.1679500341415405,
-1.6163779497146606,
0.3091380000114441,
-0.7629899978637695,
1.794814944267273... | [
-198308.34375
] | [
10.260176658630371,
-15.296629905700684,
3.5065131187438965,
23.954490661621094,
2.7420806884765625,
29.466032028198242,
-4.016496658325195,
0.7768633961677551,
-6.23223876953125,
4.017480850219727,
23.38760757446289,
-6.671208381652832,
9.739398002624512,
-3.3105194568634033,
-2.7002365... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.8603309988975525,
-0.029066000133752823,
-0.12773600220680237,
1.861549973487854,
-1.5340709686279297,
0.547419011592865,
1.1433449983596802,
-1.7217999696731567,
-1.1005820035934448,
-0.17109400033950806,
-1.85868501663208,
0.4947740137577057,
-2.6121859550476074,
0.3398759961128235,
... | [
-198235.40625
] | [
59.32612228393555,
49.37400436401367,
48.986671447753906,
-11.827044486999512,
28.851016998291016,
-87.31632232666016,
13.558391571044922,
2.24936842918396,
20.367151260375977,
-36.851104736328125,
-10.310986518859863,
4.703982353210449,
-13.109442710876465,
-1.7785453796386719,
-19.2909... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.06710299849510193,
0.13346999883651733,
0.07582099735736847,
-2.7332310676574707,
-0.2446489930152893,
-0.9059240221977234,
-2.911760091781616,
-0.0467119999229908,
0.7725300192832947,
-0.9445080161094666,
-1.3606820106506348,
0.756784975528717,
-0.8572970032691956,
1.823315978050232,
... | [
-198298.1875
] | [
-68.01983642578125,
45.943363189697266,
-29.294401168823242,
-24.474594116210938,
-2.0462706089019775,
-4.338002681732178,
-1.5478806495666504,
-5.815919876098633,
0.8345274925231934,
-25.558074951171875,
7.139602184295654,
-17.82827377319336,
43.20010757446289,
-25.328432083129883,
16.2... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.024481000378727913,
0.08352600038051605,
0.009456999599933624,
-3.0221199989318848,
-0.36149701476097107,
-0.5769219994544983,
-2.6665899753570557,
0.18721799552440643,
0.9100139737129211,
-1.1130880117416382,
-1.4347070455551147,
0.5673239827156067,
-0.8946459889411926,
1.71884799003601... | [
-198287.703125
] | [
14.332782745361328,
18.263412475585938,
-8.51242733001709,
7.231173515319824,
3.604344606399536,
-0.22317270934581757,
11.23446273803711,
-4.627018928527832,
7.23491096496582,
3.3331353664398193,
-7.528503894805908,
-4.3143134117126465,
-5.923632621765137,
0.2579018473625183,
-7.20574951... |
[H+:3].[H:2][N-:9][N:10]([H:4])/[C:1](=[N:11]/[H:5])/[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.8315380215644836,
-0.1132500022649765,
-0.05671599879860878,
1.8633509874343872,
1.7333790063858032,
-0.36124199628829956,
0.7020930051803589,
2.5367250442504883,
0.7457470297813416,
-0.27911901473999023,
1.6801810264587402,
-0.5635330080986023,
-2.8782010078430176,
-0.29934900999069214... | [
-198204.890625
] | [
-3.0996792316436768,
-26.09630012512207,
23.388471603393555,
-12.041075706481934,
-6.57248067855835,
9.574301719665527,
40.57297134399414,
-99.47139739990234,
-32.66204071044922,
-83.69689178466797,
48.3682746887207,
-46.336280822753906,
85.72477722167969,
44.6722412109375,
-68.385833740... |
[H+:4].[H:5][N-:11]/[C:1](=[N:10]/[N:9]([H:2])[H:3])/[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.7891290187835693,
-0.15682999789714813,
-0.10363200306892395,
-2.0600569248199463,
-1.61729896068573,
-0.32211199402809143,
-1.4439140558242798,
-1.2967029809951782,
1.0720579624176025,
0.4211370050907135,
-2.2535040378570557,
0.5107870101928711,
2.32456111907959,
0.7425510287284851,
0... | [
-198215.5625
] | [
80.57794952392578,
64.79425048828125,
49.19662857055664,
18.9164981842041,
16.05281639099121,
-4.842461585998535,
-2.608191967010498,
0.4812049865722656,
28.813203811645508,
-30.392234802246094,
93.05998229980469,
-81.52349853515625,
18.436294555664062,
11.756569862365723,
-3.49725890159... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.4392929971218109,
-0.5630000233650208,
0.1065479964017868,
0.20992900431156158,
2.4758551120758057,
0.167603000998497,
1.2951960563659668,
1.5958080291748047,
-1.160567045211792,
1.8106460571289062,
0.4506770074367523,
0.5433599948883057,
1.0489779710769653,
-2.2639269828796387,
-0.464... | [
-198228.421875
] | [
-5.932312965393066,
-8.05265998840332,
-29.10980987548828,
26.67676544189453,
13.86115837097168,
-39.84769058227539,
-46.57484436035156,
31.096317291259766,
49.914337158203125,
-71.1418685913086,
41.427101135253906,
41.8875846862793,
40.08685302734375,
46.908180236816406,
22.288707733154... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.29882898926734924,
0.5957940220832825,
0.04565000161528587,
-2.5615789890289307,
-1.0897270441055298,
0.0649309977889061,
-1.9762519598007202,
0.17719900608062744,
-1.177482008934021,
-1.6183149814605713,
0.87704998254776,
1.002128005027771,
1.3483459949493408,
1.82749605178833,
-0.166... | [
-198261.515625
] | [
-114.26310729980469,
99.06111907958984,
1.0879113674163818,
50.80954360961914,
40.205413818359375,
-33.50750732421875,
-6.601100444793701,
-57.44063949584961,
39.6549186706543,
58.852535247802734,
-25.336803436279297,
-31.925474166870117,
30.74698257446289,
57.16035079956055,
-11.4440755... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.5231299996376038,
-0.45241400599479675,
0.10646399855613708,
0.2436079978942871,
2.4705450534820557,
-0.07939799875020981,
1.151574969291687,
1.5783239603042603,
-1.2790700197219849,
1.643646001815796,
0.6767889857292175,
0.9287940263748169,
1.4567999839782715,
-2.2174201011657715,
-0.... | [
-198252.890625
] | [
-78.42897033691406,
-61.92042922973633,
13.861421585083008,
-2.0796620845794678,
25.910625457763672,
-20.658279418945312,
-47.81499481201172,
0.08592814952135086,
57.17695236206055,
7.566367149353027,
37.18291473388672,
-2.0067601203918457,
-20.1063289642334,
44.89146041870117,
15.239171... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.027967000380158424,
0.019960999488830566,
-0.0124719999730587,
-3.1342101097106934,
-0.0548430010676384,
-0.47314199805259705,
-2.441340923309326,
0.1382019966840744,
1.215013027191162,
-1.093271017074585,
-1.6244349479675293,
0.1311109960079193,
-0.9908270239830017,
1.5275169610977173,
... | [
-198291.9375
] | [
-4.240265846252441,
69.37944793701172,
-22.881080627441406,
22.201330184936523,
-4.997053623199463,
25.325912475585938,
-4.977194309234619,
-7.4914326667785645,
-55.76630783081055,
-12.704977035522461,
1.9871989488601685,
2.6999781131744385,
16.660207748413086,
3.353083372116089,
16.6353... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.7019889950752258,
-0.34809398651123047,
-0.23587900400161743,
2.050105094909668,
0.055977001786231995,
-0.10461699962615967,
1.423442006111145,
-1.2275229692459106,
-1.3542040586471558,
0.2761799991130829,
-1.6422250270843506,
1.3294399976730347,
-2.1036369800567627,
-1.5767300128936768... | [
-198236.171875
] | [
33.027042388916016,
-1.5872937440872192,
130.52882385253906,
-17.87457275390625,
-87.81588745117188,
-26.96040916442871,
26.083852767944336,
23.7344970703125,
92.33295440673828,
4.566963195800781,
49.095577239990234,
-81.7125015258789,
20.048120498657227,
81.32893371582031,
-56.236553192... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.7739819884300232,
-0.1018109992146492,
0.07055100053548813,
-1.8899730443954468,
1.689497947692871,
0.17347599565982819,
-0.8849189877510071,
2.0855228900909424,
-0.9918969869613647,
0.8845790028572083,
1.7611579895019531,
0.45486098527908325,
2.377540111541748,
-0.946287989616394,
-0.... | [
-198284.421875
] | [
-39.020389556884766,
14.93624496459961,
-0.5596340298652649,
61.998897552490234,
-21.643352508544922,
-12.42068099975586,
26.316020965576172,
31.295331954956055,
-39.49916458129883,
-36.02271270751953,
-6.8635663986206055,
7.264159202575684,
6.815859794616699,
7.777831077575684,
10.76764... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.02257400006055832,
0.06890100240707397,
0.06295300275087357,
-3.108443021774292,
-0.12019799649715424,
-0.6830210089683533,
-2.763909101486206,
-0.08697500079870224,
0.9510030150413513,
-1.1421020030975342,
-1.4893230199813843,
0.27790799736976624,
-0.7640730142593384,
1.779417991638183... | [
-198298.421875
] | [
69.23478698730469,
68.7923355102539,
-14.5250825881958,
36.31895446777344,
-0.021190622821450233,
18.308385848999023,
9.436515808105469,
3.0861408710479736,
-10.653087615966797,
-1.549202799797058,
-33.451515197753906,
8.1434907913208,
19.44626235961914,
-5.029926776885986,
9.12618160247... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.7302510142326355,
-0.2130890041589737,
0.01879500038921833,
2.0735549926757812,
-1.722385048866272,
0.1856669932603836,
1.2464799880981445,
-1.5770460367202759,
-1.1442099809646606,
-0.20755299925804138,
-2.0176920890808105,
0.5944679975509644,
-2.621443033218384,
0.3381519913673401,
... | [
-198288.9375
] | [
17.346038818359375,
28.724729537963867,
3.1520309448242188,
-9.985310554504395,
34.80556869506836,
-6.81098747253418,
12.010064125061035,
26.386323928833008,
5.003716468811035,
26.63174819946289,
27.705909729003906,
-6.954209327697754,
25.280683517456055,
-16.997852325439453,
-0.45472797... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.8110449910163879,
0.008767000399529934,
0.06764999777078629,
-2.0058319568634033,
-0.9581760168075562,
-0.044071000069379807,
-0.85664302110672,
-1.114035964012146,
1.2901849746704102,
0.5381360054016113,
-1.832764983177185,
-0.750855028629303,
2.5864579677581787,
-0.8934839963912964,
... | [
-198243.421875
] | [
-36.2558479309082,
66.14236450195312,
-7.364145278930664,
-2.2150816917419434,
5.159305572509766,
20.69353485107422,
-20.45564079284668,
12.732244491577148,
60.78334426879883,
-35.557518005371094,
35.13434982299805,
23.018903732299805,
-42.653045654296875,
60.460052490234375,
21.21387672... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.7477089762687683,
-0.04463899880647659,
-0.17542800307273865,
-1.8287099599838257,
-2.191941976547241,
-0.12796899676322937,
-1.1271469593048096,
-1.4351470470428467,
1.2590359449386597,
0.5189899802207947,
-2.1222779750823975,
-0.06604299694299698,
2.585000991821289,
0.6770190000534058,... | [
-198228.296875
] | [
49.91655731201172,
-7.522247314453125,
55.18214416503906,
37.490474700927734,
96.55335998535156,
32.05879592895508,
-9.222284317016602,
12.69084644317627,
-16.724729537963867,
-18.206233978271484,
63.83997344970703,
-23.94386100769043,
-51.96733474731445,
-55.442691802978516,
-56.9751815... |
[H+:7].[H:8][N-:13][N:12]([H:6])/[C:1](=[N:11]/[H:5])/[N:10]([H:4])[N:9]([H:2])[H:3] | [
-0.0477290004491806,
0.1565839946269989,
-0.05983399972319603,
-3.0269510746002197,
0.03947500139474869,
-0.6228060126304626,
-2.621140956878662,
-0.12798400223255157,
1.1511989831924438,
-0.9616199731826782,
-1.7212949991226196,
0.041147999465465546,
-0.9206839799880981,
1.717653036117553... | [
-198231.328125
] | [
181.90150451660156,
76.85132598876953,
6.049952030181885,
42.90263366699219,
-14.271684646606445,
42.23871612548828,
20.733142852783203,
-2.241877794265747,
-54.29102325439453,
4.520176887512207,
86.24283599853516,
-16.678287506103516,
63.15510940551758,
8.136116981506348,
5.523371696472... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.027110999450087547,
0.06913399696350098,
0.0245520006865263,
-2.967560052871704,
-0.21381700038909912,
-0.7671319842338562,
-2.89015793800354,
0.002644999884068966,
0.891963005065918,
-1.1032370328903198,
-1.5114049911499023,
0.45251700282096863,
-0.7460129857063293,
1.7972220182418823,
... | [
-198304.484375
] | [
0.38578909635543823,
38.37005615234375,
-14.919547080993652,
9.550314903259277,
4.6259684562683105,
10.637507438659668,
25.85865592956543,
0.8556991219520569,
-28.460529327392578,
-9.812634468078613,
-22.78351402282715,
14.208911895751953,
-14.453390121459961,
4.453278541564941,
-1.55177... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.1720689982175827,
0.6623610258102417,
-0.05367099866271019,
1.2773840427398682,
-1.5868359804153442,
0.4047049880027771,
1.884971022605896,
-0.4308989942073822,
1.240738034248352,
1.717980980873108,
0.7861329913139343,
-0.7926009893417358,
0.17478899657726288,
2.3799479007720947,
-0.4... | [
-198289.40625
] | [
20.067909240722656,
49.25231170654297,
31.703004837036133,
-1.7467416524887085,
-21.770076751708984,
-3.7661380767822266,
-4.2433905601501465,
20.719135284423828,
3.6255991458892822,
-11.718757629394531,
12.370634078979492,
-16.147357940673828,
28.078981399536133,
36.48690414428711,
-6.4... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.028630999848246574,
0.7125700116157532,
-0.07143200188875198,
1.6585750579833984,
-2.0702290534973145,
-0.36686399579048157,
2.00915789604187,
-1.255149006843567,
1.1223520040512085,
1.867216944694519,
0.4035690128803253,
-0.41768398880958557,
-0.20858700573444366,
2.4788689613342285,
... | [
-198255.609375
] | [
-6.924752712249756,
42.725643157958984,
24.15459442138672,
-11.444964408874512,
33.55474853515625,
34.22166061401367,
-25.216094970703125,
16.34619140625,
-34.57288360595703,
-7.042647838592529,
9.5743408203125,
-17.82101821899414,
53.227176666259766,
-20.210460662841797,
-46.94625473022... |
[H+:8].[H:7][N-:13][N:12]([H:6])/[C:1](=[N:11]/[H:5])/[N:10]([H:4])[N:9]([H:2])[H:3] | [
0.015159999951720238,
0.004321000073105097,
-0.14678999781608582,
-3.127300977706909,
0.17301799356937408,
-0.2927199900150299,
-2.400193929672241,
-0.5251380205154419,
1.2932900190353394,
-1.1349769830703735,
-1.6922199726104736,
-0.2902509868144989,
-0.6840599775314331,
1.681342005729675... | [
-198218.859375
] | [
59.46767807006836,
25.018041610717773,
27.074007034301758,
25.799549102783203,
-12.430828094482422,
17.743030548095703,
-5.124213695526123,
75.38886260986328,
-87.2447509765625,
-15.280240058898926,
72.01016235351562,
3.162693738937378,
0.3907671570777893,
9.588748931884766,
6.7460575103... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.04371799901127815,
0.13835099339485168,
-0.23411600291728973,
-3.1084489822387695,
0.04162999987602234,
-0.5687379837036133,
-2.568574905395508,
-0.18378899991512299,
1.3021199703216553,
-0.8296909928321838,
-1.6222419738769531,
-0.12019199877977371,
-0.6903449892997742,
1.90001904964447... | [
-198251.875
] | [
-0.2746254801750183,
56.16297912597656,
32.73480987548828,
38.81964874267578,
-11.514578819274902,
56.396453857421875,
-4.126984596252441,
12.504671096801758,
-84.17829132080078,
-50.43596267700195,
80.9249038696289,
8.4564208984375,
44.839942932128906,
-21.598459243774414,
4.28645038604... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
0.0680529996752739,
0.1338600069284439,
0.0011889999732375145,
-2.9377501010894775,
-0.6789439916610718,
-0.6619549989700317,
-2.826035976409912,
0.09596999734640121,
0.8015170097351074,
-0.945747971534729,
-1.3153200149536133,
0.8239160180091858,
-1.0206929445266724,
1.7592339515686035,
... | [
-198290.1875
] | [
-78.39088439941406,
50.47576904296875,
12.502572059631348,
29.303359985351562,
42.16059875488281,
20.525150299072266,
29.903846740722656,
0.6364965438842773,
-32.18906021118164,
-22.42658233642578,
13.277998924255371,
-24.350542068481445,
56.42997741699219,
-27.08199119567871,
-11.451737... |
[H:5][N:11]=[C:1]([N:10]([H:4])[N:9]([H:2])[H:3])[N:12]([H:6])[N:13]([H:7])[H:8] | [
-0.714260995388031,
-0.3278430104255676,
-0.0690310001373291,
2.3494958877563477,
-0.5601699948310852,
0.6146860122680664,
2.1416831016540527,
-1.2448530197143555,
-0.8496909737586975,
0.2421720027923584,
-1.9395309686660767,
0.4341520071029663,
-2.5629000663757324,
-0.26251301169395447,
... | [
-198298.359375
] | [
24.13889503479004,
35.490421295166016,
-7.0978288650512695,
-7.320539474487305,
-3.4523472785949707,
-12.061151504516602,
18.93441390991211,
-42.38202667236328,
-42.2213020324707,
5.913424015045166,
-10.703140258789062,
3.4366517066955566,
14.0809326171875,
-24.461273193359375,
7.7536640... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.