smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[H:3][C:1]([H:4])([H:5])[S:11][C:2](=[N:10][S:13][H:8])[N:9]([H:6])[S:12][H:7] | [
2.144865036010742,
-1.2094130516052246,
0.917140007019043,
-0.09299200028181076,
-0.2965550124645233,
0.07595200091600418,
3.3723409175872803,
-1.317842960357666,
0.6330580115318298,
1.7147469520568848,
-2.0346550941467285,
1.589359998703003,
2.0519070625305176,
-0.07547099888324738,
1.2... | [
-868325.6875
] | [
80.7950668334961,
26.653785705566406,
14.991317749023438,
-43.74504470825195,
-39.44050216674805,
-54.9350471496582,
-81.71728515625,
-2.8689494132995605,
24.627296447753906,
26.551170349121094,
38.06964874267578,
-12.2898530960083,
7.122973442077637,
-56.457374572753906,
11.076679229736... |
[H:3][C:1]([H:4])([H:5])[S:11][C:2](=[N:10][S:13][H:8])[N:9]([H:6])[S:12][H:7] | [
1.9520620107650757,
-1.4394220113754272,
1.0181130170822144,
-0.11229299753904343,
-0.08072300255298615,
-0.25529301166534424,
2.9760260581970215,
-1.9165740013122559,
0.9818950295448303,
1.2682549953460693,
-1.8413469791412354,
1.719190001487732,
2.1901869773864746,
-0.2920230031013489,
... | [
-868341.5
] | [
32.51079177856445,
73.50407409667969,
-20.449935913085938,
-56.684627532958984,
-37.553138732910156,
-21.068986892700195,
-35.38804244995117,
2.3565785884857178,
-7.965522766113281,
-1.5733935832977295,
-8.916543960571289,
24.03759765625,
-14.705815315246582,
-57.588932037353516,
2.10747... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
2.9023818969726562,
0.3663159906864166,
0.65351802110672,
-0.5478389859199524,
0.6765459775924683,
0.050005000084638596,
2.4829070568084717,
0.5099149942398071,
1.7032870054244995,
3.8065199851989746,
-0.1418830007314682,
0.8820189833641052,
2.9566080570220947,
1.4547929763793945,
0.1297... | [
-868349.125
] | [
-62.6375617980957,
51.361053466796875,
2.102562665939331,
-2.2270443439483643,
-5.709794521331787,
-3.1054909229278564,
0.8002999424934387,
0.8962138891220093,
-33.091712951660156,
24.97188377380371,
-8.000894546508789,
-16.347684860229492,
6.072309494018555,
-65.28384399414062,
26.85074... |
[H:4][C:1]([H:5])([C:2](=[N:10][S:13][H:8])[N:9]([H:6])[S:12][H:7])[S:11][H:3] | [
0.8784409761428833,
-0.9120929837226868,
0.8902860283851624,
-0.20763400197029114,
-0.07951000332832336,
0.4215039908885956,
1.6968499422073364,
-0.4873630106449127,
-1.293233036994934,
1.3543299436569214,
-0.14745700359344482,
1.4948840141296387,
0.9009199738502502,
-1.6835570335388184,
... | [
-868315.0625
] | [
49.439613342285156,
14.872031211853027,
45.71598815917969,
-77.58839416503906,
5.630308151245117,
-83.68537902832031,
7.634715557098389,
-20.75015640258789,
16.609949111938477,
33.170169830322266,
4.322884559631348,
0.1777699887752533,
-34.72539520263672,
-4.866626262664795,
-11.65998840... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
-0.046998001635074615,
-1.684798002243042,
0.8320549726486206,
0.008113999851047993,
0.6777549982070923,
0.33529698848724365,
-1.0173649787902832,
-1.340358018875122,
1.2738900184631348,
-0.32694101333618164,
-2.523344039916992,
0.15892699360847473,
0.6525840163230896,
-2.180840015411377,
... | [
-868357.625
] | [
-32.053096771240234,
-51.886474609375,
28.37240219116211,
-18.932653427124023,
-24.798017501831055,
-20.94328498840332,
32.6923942565918,
-16.340131759643555,
5.569240570068359,
5.9928975105285645,
14.593860626220703,
-0.7381736040115356,
-16.19389533996582,
20.89132308959961,
-8.5981616... |
[H+:8].[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S-:13])[S:11][H:6] | [
0.18906299769878387,
-1.812522053718567,
1.0638660192489624,
0.014050999656319618,
0.5126439929008484,
0.3692690134048462,
-0.2511270046234131,
-1.1327589750289917,
1.9501910209655762,
-0.6194049715995789,
-2.3638811111450195,
0.31918901205062866,
1.1604059934616089,
-2.456655979156494,
... | [
-868285.25
] | [
28.980751037597656,
16.87484359741211,
-2.739757776260376,
12.305278778076172,
-41.97478485107422,
-4.881302833557129,
12.63710880279541,
-78.40281677246094,
-30.639440536499023,
48.03507995605469,
30.216625213623047,
50.29853057861328,
-58.214805603027344,
19.98659324645996,
-0.22534868... |
[H+:8].[H:4][C:1]([H:5])(/[C:2](=[N:10]\[S-:13])/[N:9]([H:6])[S:12][H:7])[S:11][H:3] | [
1.3067090511322021,
-0.31632000207901,
0.8415579795837402,
-0.03893300145864487,
-0.019363999366760254,
0.3299590051174164,
2.452549934387207,
-0.62083500623703,
-1.1473050117492676,
1.9215949773788452,
0.5372949838638306,
1.005700945854187,
1.073904037475586,
-0.942438006401062,
1.79514... | [
-868304.6875
] | [
-13.238703727722168,
-82.57722473144531,
25.438980102539062,
-82.3616943359375,
-17.364452362060547,
-73.70127868652344,
9.418519020080566,
24.71263313293457,
-31.379940032958984,
7.598827838897705,
9.963379859924316,
4.903151988983154,
21.76537322998047,
28.108793258666992,
-31.57697296... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
0.16514499485492706,
-1.8933709859848022,
0.7384970188140869,
0.005938999820500612,
0.47512200474739075,
0.22532300651073456,
-0.49626898765563965,
-1.8037869930267334,
1.6294959783554077,
-0.4489299952983856,
-2.5557429790496826,
0.07491999864578247,
1.0477099418640137,
-2.452651977539062... | [
-868345.4375
] | [
25.51808738708496,
-38.821693420410156,
30.39786720275879,
-11.195822715759277,
35.78672409057617,
-5.57216215133667,
9.565515518188477,
25.049470901489258,
-14.162968635559082,
24.747026443481445,
16.826416015625,
-1.9382493495941162,
-26.19839859008789,
9.75174617767334,
-25.7630252838... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
0.05815500020980835,
-1.7302459478378296,
0.957751989364624,
0.024877000600099564,
0.6582549810409546,
0.23033399879932404,
-0.7488449811935425,
-1.407323956489563,
1.616379976272583,
-0.3819049894809723,
-2.581563949584961,
0.43712499737739563,
0.8519440293312073,
-2.2030138969421387,
1... | [
-868364.125
] | [
-13.801250457763672,
-10.601371765136719,
7.9373297691345215,
-11.72296142578125,
-20.218246459960938,
-10.499451637268066,
8.209236145019531,
7.90199613571167,
3.521207809448242,
1.885824203491211,
6.923898696899414,
-19.875715255737305,
5.3624725341796875,
9.23460865020752,
7.059671878... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-2.300105094909668,
-1.1037160158157349,
0.7714880108833313,
0.7120239734649658,
-0.5644659996032715,
-0.03847799822688103,
-1.7062480449676514,
-1.202694058418274,
1.7471389770507812,
-3.377173900604248,
-0.9386389851570129,
0.9811369776725769,
-2.475106954574585,
-2.124983072280884,
0.... | [
-868336.75
] | [
-50.132408142089844,
-50.70105743408203,
11.656002044677734,
67.33623504638672,
42.53761672973633,
64.31836700439453,
-16.148273468017578,
7.722019195556641,
-38.86146545410156,
12.219709396362305,
9.5230712890625,
11.518830299377441,
26.488317489624023,
36.314395904541016,
20.9156799316... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-1.0706089735031128,
-2.195952892303467,
1.106335997581482,
0.9238730072975159,
0.23980900645256042,
-0.12409000098705292,
-0.6324679851531982,
-1.5483189821243286,
1.8915129899978638,
-2.0584828853607178,
-2.7862510681152344,
1.0522730350494385,
-0.17652100324630737,
-2.926198959350586,
... | [
-868333.5
] | [
56.7020149230957,
-31.75795555114746,
-72.06026458740234,
41.24336624145508,
-64.99845123291016,
-71.84014892578125,
-29.368972778320312,
-14.531744956970215,
0.7576614022254944,
36.25303268432617,
27.099021911621094,
24.64110565185547,
-48.54658889770508,
29.380428314208984,
21.46986770... |
[H+:7].[H:3][C:1]([H:4])([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S-:12] | [
2.0169239044189453,
-1.4793369770050049,
0.8530449867248535,
-0.20771099627017975,
-0.19251400232315063,
-0.1269409954547882,
2.926500082015991,
-2.012876033782959,
0.5354959964752197,
1.5095269680023193,
-2.1407010555267334,
1.561290979385376,
2.211530923843384,
-0.6006349921226501,
1.3... | [
-868293.6875
] | [
-12.587201118469238,
-54.897647857666016,
-11.206097602844238,
2.9945871829986572,
-8.301126480102539,
38.01192855834961,
-5.88537073135376,
11.113261222839355,
0.4742240607738495,
-2.533385753631592,
0.6018267273902893,
-4.933384418487549,
16.262657165527344,
49.01118469238281,
18.20373... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-1.6209670305252075,
-1.9243520498275757,
0.830706000328064,
0.9861559867858887,
0.013980000279843807,
-0.09687499701976776,
-0.9188939929008484,
-1.6825170516967773,
1.5728679895401,
-2.5885040760040283,
-2.047283887863159,
1.233443021774292,
-1.2734450101852417,
-2.9731109142303467,
0.... | [
-868359.75
] | [
45.426490783691406,
-74.8641586303711,
3.910297155380249,
14.665275573730469,
-43.704471588134766,
-24.7840518951416,
14.643112182617188,
15.913094520568848,
34.07584762573242,
-28.063602447509766,
5.555601119995117,
11.752056121826172,
-12.923937797546387,
25.31973648071289,
-12.5282955... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-2.209083080291748,
-1.136023998260498,
1.0329389572143555,
0.8980870246887207,
-0.34549200534820557,
-0.08887799829244614,
-1.3386069536209106,
-1.0585500001907349,
1.681931972503662,
-3.079756021499634,
-0.6411359906196594,
1.4675849676132202,
-2.506005048751831,
-2.1537389755249023,
0... | [
-868379.25
] | [
-2.364208221435547,
-0.10186084359884262,
-21.097843170166016,
-13.006243705749512,
-9.72003173828125,
-3.4483819007873535,
-4.460430145263672,
-6.04652738571167,
2.9459540843963623,
3.8797929286956787,
0.6997624635696411,
2.94914174079895,
9.557709693908691,
4.0110931396484375,
9.141857... |
[H+:4].[H:3][C-:1]([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7] | [
1.9595999717712402,
-1.386929988861084,
1.106037974357605,
-0.1526540070772171,
-0.17124700546264648,
-0.11390499770641327,
2.6770410537719727,
-2.3640310764312744,
1.287405014038086,
0.7670750021934509,
-1.6665960550308228,
1.649919033050537,
2.5596530437469482,
-0.5425800085067749,
1.2... | [
-868289.0625
] | [
-72.10269927978516,
-110.964599609375,
-11.09455394744873,
76.39132690429688,
93.40702819824219,
13.964203834533691,
-48.16606140136719,
54.160003662109375,
-21.915740966796875,
101.68199920654297,
32.8848762512207,
-23.47529411315918,
2.546947956085205,
36.25989532470703,
25.53934478759... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
0.0862639993429184,
-1.9214659929275513,
0.8238679766654968,
0.02633100003004074,
0.49065500497817993,
0.29470399022102356,
-0.5400509834289551,
-1.5850470066070557,
1.599194049835205,
-0.6534879803657532,
-2.3974170684814453,
0.052995000034570694,
0.7495359778404236,
-2.7990849018096924,
... | [
-868325.6875
] | [
9.292596817016602,
-37.95602798461914,
-31.41287612915039,
-13.903940200805664,
31.35451889038086,
31.387983322143555,
-15.255502700805664,
1.7129943370819092,
27.26555061340332,
38.720481872558594,
24.59322166442871,
20.136165618896484,
-13.490509986877441,
48.91108703613281,
-19.633949... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-1.7079989910125732,
-1.6530250310897827,
0.9086430072784424,
0.9126560091972351,
-0.21152399480342865,
-0.04534300044178963,
-0.9199399948120117,
-1.378085970878601,
1.5499310493469238,
-2.6128270626068115,
-1.9379960298538208,
1.6259230375289917,
-1.578719973564148,
-2.6451950073242188,
... | [
-868352.6875
] | [
-56.12816619873047,
-74.32514953613281,
31.21324920654297,
46.39533615112305,
70.78975677490234,
-8.53477954864502,
24.99467658996582,
1.1475309133529663,
18.232545852661133,
29.91965103149414,
36.612815856933594,
-40.70534133911133,
14.664843559265137,
5.997936248779297,
8.2112560272216... |
[H+:8].[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S-:13] | [
-2.773024082183838,
-0.7040619850158691,
0.7017080187797546,
0.7424319982528687,
-0.6510409712791443,
-0.09924600273370743,
-2.3134191036224365,
-0.8997009992599487,
1.7377279996871948,
-4.046164035797119,
-0.525875985622406,
0.8753380179405212,
-3.0273189544677734,
-1.6206010580062866,
... | [
-868305.1875
] | [
-91.90774536132812,
-26.83045196533203,
0.42841580510139465,
-71.19339752197266,
87.11035919189453,
13.680356979370117,
-14.025474548339844,
1.333263635635376,
-44.9077262878418,
87.88323974609375,
12.772588729858398,
-6.395432949066162,
35.35111999511719,
33.676170349121094,
36.19928359... |
[H+:6].[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S-:11] | [
-0.27998998761177063,
-1.561110019683838,
0.8949069976806641,
0.016863999888300896,
0.704990029335022,
-0.04166899994015694,
-0.6608780026435852,
-1.0533959865570068,
1.9329279661178589,
-1.1723500490188599,
-2.032352924346924,
0.40692999958992004,
0.40746501088142395,
-2.5799930095672607,... | [
-868309.25
] | [
-13.862358093261719,
-67.53728485107422,
40.38698196411133,
123.16846466064453,
15.949533462524414,
29.00508689880371,
29.826112747192383,
-29.16671371459961,
-55.373008728027344,
20.858530044555664,
13.362980842590332,
15.47275161743164,
-32.4748420715332,
73.72772979736328,
5.199578762... |
[H:4][C:1]([H:5])(/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7])[S:11][H:3] | [
1.0722589492797852,
-0.8296359777450562,
0.8911089897155762,
-0.10290999710559845,
0.009077000431716442,
0.3415539860725403,
2.1470680236816406,
-0.824176013469696,
-1.2067569494247437,
1.7871149778366089,
-0.13724499940872192,
1.3320389986038208,
0.7152510285377502,
-1.4680249691009521,
... | [
-868367.875
] | [
-19.096723556518555,
35.75033950805664,
7.220680236816406,
-26.959421157836914,
-24.525848388671875,
-3.4643406867980957,
-5.624917030334473,
-15.010632514953613,
10.55152702331543,
6.679567337036133,
-2.597660779953003,
-2.740097999572754,
0.683000922203064,
2.504917621612549,
-10.00763... |
[H+:7].[H+:8].[H:3][C:1]([H:4])([H:5])[S:11]/[C:2](=[N:10]\[S-:13])/[N:9]([H:6])[S-:12] | [
2.1446189880371094,
-1.3642979860305786,
0.8480870127677917,
-0.13062700629234314,
-0.09019400179386139,
-0.10252200067043304,
2.7174410820007324,
-2.313054084777832,
0.5984879732131958,
1.7705479860305786,
-1.701164960861206,
1.9589780569076538,
2.658613920211792,
-0.31153199076652527,
... | [
-868268.3125
] | [
7.047847747802734,
-10.841659545898438,
66.94448852539062,
-20.653966903686523,
-102.62374114990234,
-20.1115665435791,
7.752266883850098,
40.72030258178711,
4.6432414054870605,
-1.9494186639785767,
20.99770736694336,
-65.20333862304688,
-15.75638198852539,
-61.54043197631836,
-29.500501... |
[H:3][C:1]([H:4])([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7] | [
2.0838589668273926,
-1.3266210556030273,
0.9277240037918091,
-0.16296100616455078,
-0.1927340030670166,
-0.11602199822664261,
2.95888090133667,
-1.8763740062713623,
0.6438500285148621,
1.4753819704055786,
-1.8016990423202515,
1.7243950366973877,
2.35144305229187,
-0.3347179889678955,
1.2... | [
-868367.875
] | [
-26.014612197875977,
-5.842238903045654,
11.627583503723145,
-11.516758918762207,
28.872343063354492,
1.5585744380950928,
11.43440055847168,
-9.962964057922363,
7.06439733505249,
17.59917640686035,
1.3393125534057617,
-9.119257926940918,
2.6448540687561035,
9.400514602661133,
-2.17269086... |
[H:5]/[C:1](=[N:10]/[H:6])/[N:9]([H:4])[S:11][H:3].[H:8][C:2](=[S:13])[S:12][H:7] | [
0.26966699957847595,
-0.3990350067615509,
1.2409249544143677,
-0.888189971446991,
-0.057794999331235886,
-0.8128039836883545,
1.6100250482559204,
0.856859028339386,
-1.4168579578399658,
0.7044749855995178,
-1.6876640319824219,
-0.31915101408958435,
-0.4959909915924072,
-1.124843955039978,
... | [
-868308.3125
] | [
37.1717414855957,
-3.015725612640381,
68.31177520751953,
-28.996065139770508,
17.32160758972168,
-30.52830696105957,
-2.7377891540527344,
0.519702672958374,
-1.1673554182052612,
4.079243183135986,
2.6456639766693115,
3.627722978591919,
23.63642692565918,
8.773126602172852,
16.31117057800... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
-0.20699000358581543,
-1.7798269987106323,
1.0183680057525635,
0.1214200034737587,
0.5699999928474426,
0.5070329904556274,
-1.2012850046157837,
-1.4115480184555054,
1.3524750471115112,
-0.7210999727249146,
-2.2581429481506348,
0.24764999747276306,
0.35761499404907227,
-2.3954379558563232,
... | [
-868325.9375
] | [
27.695409774780273,
-6.308728218078613,
34.49797439575195,
-51.59568786621094,
-11.962969779968262,
-52.07014465332031,
36.201141357421875,
17.772165298461914,
24.494075775146484,
9.798620223999023,
-55.926815032958984,
-35.90354919433594,
-27.598180770874023,
29.049827575683594,
-52.604... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-2.2406129837036133,
-1.286213994026184,
0.9200590252876282,
0.8588510155677795,
-0.37896299362182617,
-0.04484900087118149,
-1.5638949871063232,
-1.1191710233688354,
1.7529480457305908,
-3.285029888153076,
-1.0623199939727783,
1.226019024848938,
-2.21315598487854,
-2.2780210971832275,
0... | [
-868379.75
] | [
-17.295984268188477,
43.24759292602539,
-3.6448402404785156,
-4.089323997497559,
0.5997799634933472,
-13.019983291625977,
0.18831075727939606,
-1.7125343084335327,
0.2343478798866272,
14.628971099853516,
-1.7609691619873047,
-1.6873629093170166,
4.646416664123535,
-23.738000869750977,
-9... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-2.158504009246826,
-1.3945770263671875,
0.8868309855461121,
0.8976860046386719,
-0.36285901069641113,
-0.08720900118350983,
-1.4496619701385498,
-1.175812005996704,
1.673261046409607,
-3.1876089572906494,
-1.1539419889450073,
1.2855010032653809,
-2.140937089920044,
-2.4082140922546387,
... | [
-868380.3125
] | [
-22.646141052246094,
13.650445938110352,
14.430376052856445,
-5.515535831451416,
31.251455307006836,
5.117100238800049,
3.5006444454193115,
-8.852596282958984,
7.118785858154297,
22.996503829956055,
-5.45656156539917,
-11.362363815307617,
2.586301803588867,
-10.391611099243164,
1.8246310... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-2.386401891708374,
-0.697284996509552,
0.9222339987754822,
0.6744300127029419,
-0.6365470290184021,
-0.2579360008239746,
-1.6901780366897583,
-0.7892410159111023,
1.8000969886779785,
-3.1980481147766113,
-0.02708600088953972,
1.3040070533752441,
-2.7051899433135986,
-1.5437719821929932,
... | [
-868347.25
] | [
10.6829252243042,
49.90407180786133,
50.5931396484375,
-43.87520980834961,
-13.37013053894043,
-27.158306121826172,
-10.724603652954102,
-8.968950271606445,
-25.426563262939453,
0.11967068910598755,
-24.311992645263672,
-3.868048667907715,
-19.320186614990234,
-46.13282775878906,
2.29875... |
[H:6][C:1](=[S:11])[N:10]([H:5])[N:9]([H:3])[H:4].[H:8][C:2](=[S:13])[S:12][H:7] | [
-2.61755108833313,
-0.7100729942321777,
-0.09757599979639053,
2.3939239978790283,
0.20612500607967377,
0.33897799253463745,
-1.1465810537338257,
0.49685999751091003,
1.7353229522705078,
-0.13899600505828857,
-0.1558849960565567,
0.64935702085495,
-1.9526779651641846,
-2.0411601066589355,
... | [
-868356.9375
] | [
0.8970831036567688,
2.7920570373535156,
-1.0214614868164062,
3.746602773666382,
1.4589630365371704,
1.1033709049224854,
1.8844119310379028,
-0.7040349841117859,
-0.6525893211364746,
-3.96382737159729,
-0.48661351203918457,
2.0948193073272705,
-0.8412309288978577,
3.8420839309692383,
-2.6... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
-0.0674550011754036,
-1.789212942123413,
0.8539350032806396,
0.017678000032901764,
0.5998700261116028,
0.19586800038814545,
-0.8043419718742371,
-1.4117439985275269,
1.5742290019989014,
-0.5307700037956238,
-2.468000888824463,
0.14530999958515167,
0.7182959914207458,
-2.336703062057495,
... | [
-868373.6875
] | [
4.910421848297119,
-2.5775184631347656,
8.248634338378906,
-5.421713829040527,
-5.355734825134277,
3.032771587371826,
4.677379608154297,
-3.890733480453491,
-5.745509147644043,
-4.492117881774902,
-2.395357370376587,
0.09910143911838531,
-5.546880722045898,
4.969903945922852,
-2.44538950... |
[H+:8].[H:3][C:1]([H:4])([H:5])[S:11]/[C:2](=[N:10]\[S-:13])/[N:9]([H:6])[S:12][H:7] | [
2.487483024597168,
-0.9179880023002625,
0.9764099717140198,
-0.08885300159454346,
-0.31693801283836365,
-0.29661300778388977,
3.503345012664795,
-1.1843769550323486,
0.8499869704246521,
2.0160250663757324,
-1.3247740268707275,
1.8229390382766724,
2.4983301162719727,
0.14909400045871735,
... | [
-868264.875
] | [
-39.26817321777344,
48.317665100097656,
-4.143621444702148,
-76.52648162841797,
61.480106353759766,
4.642617225646973,
17.047496795654297,
-17.28189468383789,
-12.868906021118164,
-7.132269859313965,
-27.63926124572754,
22.858972549438477,
2.169804573059082,
-8.257298469543457,
-10.45099... |
[H:4][C:1]([H:5])(/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7])[S:11][H:3] | [
0.9978479743003845,
-0.6722220182418823,
0.786113977432251,
-0.16177499294281006,
0.013515999540686607,
0.18279600143432617,
2.0713419914245605,
-1.0080519914627075,
-1.327239990234375,
1.6468160152435303,
0.11577299982309341,
1.2936840057373047,
0.7164080142974854,
-1.3523319959640503,
... | [
-868365.375
] | [
43.112911224365234,
9.036942481994629,
20.064916610717773,
-14.248079299926758,
0.8552852869033813,
16.07077407836914,
1.4267834424972534,
-0.4370627999305725,
0.6839697360992432,
-10.238459587097168,
-25.370954513549805,
-20.199310302734375,
-11.935821533203125,
1.5944478511810303,
6.72... |
[H:4][C:1]([H:5])([C:2](=[N:10][S:13][H:8])[N:9]([H:6])[S:12][H:7])[S:11][H:3] | [
1.0863909721374512,
-0.7226079702377319,
0.9231280088424683,
-0.12684699892997742,
-0.03558399900794029,
0.29195699095726013,
2.0685338973999023,
-0.564985990524292,
-1.1763529777526855,
1.7057050466537476,
0.013571999967098236,
1.414559006690979,
0.7912489771842957,
-1.4316960573196411,
... | [
-868363.625
] | [
-15.382476806640625,
17.924880981445312,
8.677734375,
-25.994264602661133,
-27.154010772705078,
-18.117483139038086,
2.6968748569488525,
-3.6885294914245605,
-0.07687796652317047,
8.7284574508667,
5.4569292068481445,
-1.4947131872177124,
-3.3572170734405518,
5.375452518463135,
-14.872352... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-2.2411460876464844,
-1.2130630016326904,
0.9001489877700806,
0.8274790048599243,
-0.40818899869918823,
-0.10045500099658966,
-1.5065569877624512,
-1.128190040588379,
1.724256992340088,
-3.217134952545166,
-0.9366739988327026,
1.2717519998550415,
-2.2767200469970703,
-2.228127956390381,
... | [
-868384.5625
] | [
16.05450439453125,
2.787379026412964,
6.315678119659424,
0.5577296018600464,
-4.362058162689209,
-1.4432497024536133,
-8.777853012084961,
-1.69058358669281,
-10.4905366897583,
-7.301299571990967,
1.9984333515167236,
2.6852989196777344,
0.45692768692970276,
-2.297701358795166,
0.278314560... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-2.6596519947052,
-1.2606600522994995,
0.7732660174369812,
0.8971970081329346,
-0.35052499175071716,
-0.015918999910354614,
-2.010817050933838,
-1.5577510595321655,
1.65665602684021,
-3.7623960971832275,
-0.9300370216369629,
0.828423023223877,
-2.817007064819336,
-2.2274580001831055,
0.2... | [
-868336.25
] | [
11.57801628112793,
-32.794498443603516,
-27.289947509765625,
56.99261474609375,
-33.295982360839844,
5.515754222869873,
-31.626359939575195,
24.176599502563477,
-13.905757904052734,
47.963600158691406,
6.059553623199463,
14.66557788848877,
9.234206199645996,
11.595080375671387,
0.6778509... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-2.393639087677002,
-0.814490020275116,
1.0514060258865356,
0.8185790181159973,
-0.5027559995651245,
-0.14489799737930298,
-1.5554380416870117,
-0.7630280256271362,
1.7701410055160522,
-3.1773340702056885,
-0.17562900483608246,
1.4410239458084106,
-2.824625015258789,
-1.8319809436798096,
... | [
-868377.0625
] | [
9.345784187316895,
-16.565237045288086,
13.705218315124512,
-11.83111572265625,
9.16411018371582,
5.025630474090576,
-8.461933135986328,
-2.783179998397827,
-7.92570161819458,
-2.569801092147827,
8.840240478515625,
-2.905888795852661,
11.186362266540527,
8.405003547668457,
-5.59175109863... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
0.2367050051689148,
-1.602735996246338,
1.2903579473495483,
0.03691999986767769,
0.5727440118789673,
0.19596900045871735,
-0.5491979718208313,
-1.1839280128479004,
1.9932880401611328,
-0.15108999609947205,
-2.587033987045288,
0.91457599401474,
1.151239037513733,
-1.7474709749221802,
1.82... | [
-868364.6875
] | [
-48.56410217285156,
-18.567779541015625,
-0.009103547781705856,
-18.891155242919922,
4.526668071746826,
-3.0531821250915527,
21.894498825073242,
-6.452356815338135,
-22.414724349975586,
10.185834884643555,
17.401620864868164,
11.843801498413086,
13.151836395263672,
-1.9282315969467163,
8... |
[H:3][C:1]([H:4])([H:5])[S:11][C:2](=[N:10][S:13][H:8])[N:9]([H:6])[S:12][H:7] | [
2.199728012084961,
-1.6811150312423706,
0.9643589854240417,
-0.10889100283384323,
-0.17596599459648132,
-0.0876300036907196,
2.975019931793213,
-2.647994041442871,
0.8165180087089539,
1.2217470407485962,
-2.0102200508117676,
1.5160260200500488,
2.8498311042785645,
-0.7161819934844971,
1.... | [
-868319.125
] | [
9.506654739379883,
-7.139338493347168,
-29.55884552001953,
-37.78313446044922,
93.66743469238281,
-11.161924362182617,
-57.27174758911133,
62.63398742675781,
-1.825503945350647,
58.218257904052734,
23.65180206298828,
-3.6779305934906006,
-37.17620849609375,
-50.09571838378906,
22.6805000... |
[H+:8].[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S-:13] | [
2.0288889408111572,
-1.5919820070266724,
0.8150010108947754,
-0.006409000139683485,
0.9897739887237549,
-0.05439300090074539,
2.0476720333099365,
-0.6328809857368469,
1.541424036026001,
2.0482029914855957,
-2.5311930179595947,
1.6796339750289917,
3.0115020275115967,
-1.719357967376709,
0... | [
-868306.6875
] | [
79.38060760498047,
-14.412079811096191,
51.81537628173828,
7.087737560272217,
14.168431282043457,
-11.242056846618652,
-0.5522143244743347,
-45.35098648071289,
-49.4501953125,
-8.4193115234375,
56.45954513549805,
-66.39686584472656,
-44.31981658935547,
14.646739959716797,
59.470153808593... |
[H+:3].[H+:4].[H+:5].[H+:8].[H:7][N:10]([C+:2]([N:9]([H:6])[S:11][C-3:1])[S-:12])[S-:13] | [
-1.6162710189819336,
1.8373130559921265,
0.9119910001754761,
-0.1511719971895218,
-0.9121450185775757,
-0.26150500774383545,
-1.5957690477371216,
0.43957799673080444,
1.313984990119934,
-0.8656070232391357,
2.5995140075683594,
1.740373969078064,
-2.785227060317993,
2.4399499893188477,
0.... | [
-868227.75
] | [
-26.300291061401367,
-10.946669578552246,
83.00440216064453,
18.97002410888672,
-50.348506927490234,
71.45681762695312,
-16.874069213867188,
102.22027587890625,
-14.748191833496094,
-66.7766342163086,
-58.45697784423828,
-48.333316802978516,
83.79226684570312,
-53.98607635498047,
20.1610... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-2.315218925476074,
-1.1010379791259766,
0.9398530125617981,
0.8375269770622253,
-0.4930880069732666,
-0.21220900118350983,
-1.127058982849121,
-0.9767190217971802,
1.4102059602737427,
-3.039196014404297,
-0.5224140286445618,
1.7863949537277222,
-2.7950589656829834,
-2.1846539974212646,
... | [
-868334.0625
] | [
16.787092208862305,
0.026863589882850647,
87.51237487792969,
-19.975906372070312,
64.67252349853516,
79.38258361816406,
-86.19744110107422,
-31.33313751220703,
-11.969537734985352,
46.15625,
-31.55773162841797,
-61.163028717041016,
36.30010986328125,
54.78029251098633,
7.182541847229004,... |
[H:7]/[C:2](=[N:10]/[H:8])/[N:9]([H:6])[S:13][H:5].[H:4][C:1](=[S:12])[S:11][H:3] | [
-1.6626050472259521,
-0.284186989068985,
0.03988799825310707,
3.2623651027679443,
-0.3039590120315552,
-0.035964999347925186,
-1.68573796749115,
2.023987054824829,
0.0815889984369278,
-1.0465519428253174,
-1.1832380294799805,
0.10277000069618225,
0.29205501079559326,
0.009824000298976898,
... | [
-868225.125
] | [
-90.92949676513672,
-6.958011150360107,
10.837834358215332,
4.211711406707764,
-11.120553970336914,
3.7974400520324707,
-31.537399291992188,
2.131382942199707,
-4.885299205780029,
-45.797080993652344,
-2.3557355403900146,
7.5275492668151855,
24.98814582824707,
-38.352535247802734,
7.3797... |
[H:3][C:1]([H:4])([H:5])[S:11][C:2](=[N:10][S:13][H:8])[N:9]([H:6])[S:12][H:7] | [
1.9193710088729858,
-1.2519619464874268,
0.9292470216751099,
-0.2506049871444702,
-0.264039009809494,
-0.06087600067257881,
2.775831937789917,
-1.8882800340652466,
0.8532040119171143,
1.3734159469604492,
-1.4146840572357178,
1.818626046180725,
2.512216091156006,
-0.31745898723602295,
1.2... | [
-868312.625
] | [
78.35999298095703,
38.76665496826172,
56.51091384887695,
47.72330856323242,
71.705810546875,
-60.762577056884766,
4.4941325187683105,
-27.080055236816406,
1.4721150398254395,
-19.639041900634766,
-19.517568588256836,
17.14253807067871,
-26.59551429748535,
-13.759323120117188,
-19.0448837... |
[H+:8].[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S-:13])[S:11][H:6] | [
0.08236599713563919,
-1.9641180038452148,
0.6548900008201599,
0.0027099999133497477,
0.602029025554657,
0.16113099455833435,
-0.44067201018333435,
-1.6483269929885864,
1.596990942955017,
-0.8616319894790649,
-2.4209580421447754,
-0.09707599878311157,
1.0070680379867554,
-2.6690070629119873... | [
-868296.375
] | [
-16.19785499572754,
19.66451644897461,
-14.31652545928955,
-0.3909948468208313,
-94.5628662109375,
-9.567538261413574,
11.385381698608398,
-21.560548782348633,
-15.038925170898438,
74.82637786865234,
25.654041290283203,
42.569984436035156,
-51.21209716796875,
31.387035369873047,
-11.3282... |
[H:4][C:1]([H:5])(/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7])[S:11][H:3] | [
1.2868789434432983,
-0.32328999042510986,
0.7293130159378052,
-0.07396300137042999,
0.010714000090956688,
0.168614000082016,
2.4913370609283447,
-0.7165089845657349,
-1.273826003074646,
1.8572900295257568,
0.5936660170555115,
0.8973580002784729,
1.2326029539108276,
-0.8624489903450012,
1... | [
-868365.9375
] | [
9.177000045776367,
20.756168365478516,
-25.48295783996582,
-3.4317991733551025,
-36.341461181640625,
14.955560684204102,
0.4772894084453583,
-0.33005550503730774,
-3.5179171562194824,
-0.14051267504692078,
-5.371640205383301,
-0.8898448348045349,
-13.887916564941406,
-5.247082710266113,
... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-2.155503034591675,
-0.5522410273551941,
1.1046169996261597,
0.6703959703445435,
-0.5348619818687439,
-0.0623060017824173,
-1.147284984588623,
-0.29771000146865845,
1.8295409679412842,
-3.1376171112060547,
-0.1994049996137619,
1.4772640466690063,
-2.184678077697754,
-1.799530029296875,
1... | [
-868324.9375
] | [
20.50283432006836,
-68.97020721435547,
111.27420806884766,
13.700799942016602,
39.617984771728516,
14.913480758666992,
-71.86246490478516,
4.755744934082031,
-48.12380599975586,
18.57201385498047,
3.5736069679260254,
12.55601978302002,
-1.391259789466858,
73.03556060791016,
-52.573326110... |
[H:3][C:1]([H:4])([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7] | [
2.17820405960083,
-1.1790649890899658,
0.9089469909667969,
-0.18321099877357483,
-0.23755599558353424,
0.02095099911093712,
3.2604010105133057,
-1.4723869562149048,
0.6766970157623291,
1.7328410148620605,
-1.5981940031051636,
1.9094350337982178,
2.509589910507202,
-0.01944899931550026,
1... | [
-868317.5625
] | [
32.41372299194336,
50.529903411865234,
28.97821044921875,
-53.69099044799805,
71.13955688476562,
-14.027692794799805,
-43.09461975097656,
-17.876434326171875,
0.29767903685569763,
20.753625869750977,
12.918425559997559,
-53.13597106933594,
-36.339515686035156,
-61.9716682434082,
6.236057... |
[H+:3].[H+:6].[H+:7].[H:4][C-:1]([H:5])[S:11]/[C:2](=[N:9]/[S-:12])/[N-:10][S:13][H:8] | [
1.9489820003509521,
-1.6239409446716309,
0.862218976020813,
-0.20319700241088867,
-0.15025000274181366,
-0.04530800133943558,
2.4533040523529053,
-2.930320978164673,
0.9094690084457397,
1.090574026107788,
-1.49276602268219,
1.8129229545593262,
2.8434081077575684,
-0.7308059930801392,
0.7... | [
-868234.125
] | [
24.55499839782715,
-16.84693145751953,
31.799531936645508,
50.87437057495117,
70.60307312011719,
-5.704272270202637,
-37.20903778076172,
104.30913543701172,
-5.317643642425537,
74.78612518310547,
-5.805208206176758,
-58.76536178588867,
-56.84393310546875,
-66.85276794433594,
34.672950744... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
-0.40893399715423584,
-1.7099310159683228,
0.705469012260437,
0.09177999943494797,
0.6391919851303101,
0.19972200691699982,
-0.627131998538971,
-1.1925890445709229,
1.8377920389175415,
-1.3825900554656982,
-2.022653102874756,
0.07156000286340714,
0.36593499779701233,
-2.6257541179656982,
... | [
-868341.6875
] | [
5.634608745574951,
-43.055030822753906,
75.28993225097656,
2.1601674556732178,
-8.758490562438965,
-16.812435150146484,
-5.926067352294922,
-45.78725051879883,
-68.66873931884766,
62.5333137512207,
11.629220962524414,
41.9100227355957,
-55.064613342285156,
47.69891357421875,
-14.55032253... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-2.388843059539795,
-1.1761640310287476,
0.9779970049858093,
0.9350320100784302,
-0.32396000623703003,
-0.04297500103712082,
-2.1987740993499756,
-0.4894709885120392,
1.7846839427947998,
-3.4394350051879883,
-1.4778389930725098,
0.9305790066719055,
-1.7464909553527832,
-2.0524260997772217,... | [
-868376.125
] | [
24.77392578125,
-9.869757652282715,
4.931996822357178,
12.812734603881836,
-32.00107955932617,
-16.364032745361328,
-7.992750644683838,
5.5006208419799805,
11.343704223632812,
5.908255100250244,
4.154573917388916,
-4.214425563812256,
-11.485158920288086,
7.349237442016602,
-11.2555179595... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-2.4136440753936768,
-0.9196289777755737,
0.9434729814529419,
0.7992669939994812,
-0.4522489905357361,
-0.056940000504255295,
-1.6577529907226562,
-0.9745579957962036,
1.7057470083236694,
-3.354067087173462,
-0.42715001106262207,
1.3019930124282837,
-2.655561923980713,
-1.9735749959945679,... | [
-868381.5
] | [
-20.797578811645508,
-13.38231372833252,
-11.645784378051758,
8.665071487426758,
-21.852962493896484,
-6.623380661010742,
5.2588067054748535,
8.013631820678711,
10.856372833251953,
20.86219596862793,
-8.558253288269043,
-3.3053956031799316,
2.0510518550872803,
18.213396072387695,
-3.0121... |
[H:3][C:1]([H:4])([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7] | [
1.881687045097351,
-1.4636069536209106,
1.070106029510498,
-0.16541700065135956,
-0.11226099729537964,
-0.3558430075645447,
2.738539934158325,
-2.0259299278259277,
0.9063760042190552,
1.1786750555038452,
-1.9875129461288452,
1.6871989965438843,
2.0691258907318115,
-0.45707398653030396,
1... | [
-868365.9375
] | [
-46.01851272583008,
39.83852767944336,
-6.7627339363098145,
-26.464067459106445,
-20.61280059814453,
21.32522964477539,
38.836273193359375,
-20.544265747070312,
-2.0523455142974854,
-4.1710734367370605,
-5.861473083496094,
10.506919860839844,
6.506762504577637,
-5.7725090980529785,
4.007... |
[H:3][C:1]([H:4])([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7] | [
2.090641975402832,
-1.3125959634780884,
0.9405549764633179,
-0.17934900522232056,
-0.17751500010490417,
-0.1358730047941208,
3.001589059829712,
-1.9081499576568604,
0.744608998298645,
1.5666929483413696,
-1.7535719871520996,
1.7763639688491821,
2.3719730377197266,
-0.3014569878578186,
1.... | [
-868371.5625
] | [
13.813945770263672,
-5.809341907501221,
-2.8551571369171143,
11.949951171875,
-5.992434024810791,
-2.135272264480591,
-10.267553329467773,
7.744157314300537,
1.3890079259872437,
-5.907612323760986,
-4.312636852264404,
1.4319441318511963,
2.47579026222229,
4.285467147827148,
-1.4828336238... |
[H:3][C:1]([H:4])([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7] | [
2.0866858959198,
-1.3087249994277954,
0.9446060061454773,
-0.16669400036334991,
-0.1856369972229004,
-0.14128099381923676,
3.001760959625244,
-1.8828999996185303,
0.7471269965171814,
1.5383470058441162,
-1.7622100114822388,
1.7827550172805786,
2.3850209712982178,
-0.3112890124320984,
1.1... | [
-868371.375
] | [
1.6778502464294434,
-20.63967514038086,
0.6742768287658691,
-8.1383695602417,
5.845732688903809,
3.2611334323883057,
-7.484340190887451,
0.7930024266242981,
1.2628816366195679,
4.410623550415039,
4.140429496765137,
-8.032257080078125,
2.029263496398926,
17.3714599609375,
5.80301570892334... |
[H:3][C:1]([H:4])([H:5])[S:11][C:2](=[N:10][S:13][H:8])[N:9]([H:6])[S:12][H:7] | [
2.2441210746765137,
-0.9083260297775269,
1.0938760042190552,
-0.3341119885444641,
-0.2580240070819855,
-0.19361799955368042,
3.4518799781799316,
-0.8844419717788696,
0.6268240213394165,
1.9363319873809814,
-1.8123079538345337,
1.7791290283203125,
2.1350889205932617,
0.26978299021720886,
... | [
-868304.625
] | [
50.963890075683594,
17.728736877441406,
-29.081539154052734,
33.67485427856445,
42.0738410949707,
-43.793983459472656,
-78.04670715332031,
-15.192395210266113,
42.36761474609375,
26.401735305786133,
53.413516998291016,
-21.974769592285156,
-6.1230974197387695,
-77.01969146728516,
-2.3960... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-2.242572069168091,
-1.2050360441207886,
0.9041420221328735,
0.8261600136756897,
-0.40862101316452026,
-0.09749200195074081,
-1.5181119441986084,
-1.1405589580535889,
1.7185629606246948,
-3.223237991333008,
-0.9609259963035583,
1.2699860334396362,
-2.2654030323028564,
-2.2334749698638916,
... | [
-868384.625
] | [
13.446239471435547,
-14.201337814331055,
-5.112934112548828,
6.023937702178955,
-0.8186730742454529,
2.519326686859131,
-1.838768482208252,
2.2301344871520996,
-1.8786180019378662,
-10.62968921661377,
5.2901787757873535,
3.8611292839050293,
0.2774975299835205,
5.279717445373535,
1.794561... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
0.5489019751548767,
-1.7808200120925903,
0.8130490183830261,
-0.1788800060749054,
0.4937790036201477,
0.2156279981136322,
-0.18353800475597382,
-1.6832250356674194,
1.7214319705963135,
-0.12858599424362183,
-2.6226470470428467,
0.23728899657726288,
1.5184940099716187,
-1.9817320108413696,
... | [
-868333.5625
] | [
-132.33969116210938,
-39.73805236816406,
12.355006217956543,
135.46498107910156,
2.568950891494751,
-30.08693504333496,
37.53400421142578,
9.574278831481934,
-28.039466857910156,
55.21347427368164,
39.49186706542969,
18.049510955810547,
33.49946594238281,
-41.9029655456543,
21.0451221466... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
-0.07827600091695786,
-1.876204013824463,
0.9834439754486084,
0.044140998274087906,
0.6225519776344299,
0.32654500007629395,
-0.5766760110855103,
-1.7198870182037354,
1.972923994064331,
-0.7836210131645203,
-2.5586180686950684,
0.46825501322746277,
0.7857189774513245,
-2.4162700176239014,
... | [
-868331.125
] | [
-71.11615753173828,
-15.815518379211426,
19.778648376464844,
-0.9380971193313599,
-52.99277877807617,
-3.8664536476135254,
10.2955904006958,
18.671510696411133,
-18.388662338256836,
6.817187786102295,
7.19067907333374,
-0.4835481643676758,
38.377830505371094,
-24.54328727722168,
10.57149... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
0.2247759997844696,
-2.0394461154937744,
0.5533369779586792,
-0.07594399899244308,
0.5645830035209656,
0.3988820016384125,
-0.6652979850769043,
-1.945099949836731,
1.2423590421676636,
-0.15161000192165375,
-2.5692899227142334,
-0.33559200167655945,
0.9192169904708862,
-2.7315869331359863,
... | [
-868351.75
] | [
-60.0291862487793,
40.998191833496094,
3.1769022941589355,
23.768367767333984,
-27.209827423095703,
-32.66453552246094,
24.077178955078125,
-4.309035301208496,
-12.435153007507324,
2.4536049365997314,
18.776695251464844,
-5.5601654052734375,
28.846538543701172,
-0.16416862607002258,
19.4... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-2.235183000564575,
-1.2059919834136963,
0.8954489827156067,
0.830826997756958,
-0.4089989960193634,
-0.09884200245141983,
-1.512470006942749,
-1.1097509860992432,
1.7361420392990112,
-3.238996982574463,
-0.9434980154037476,
1.312059998512268,
-2.279810905456543,
-2.2503719329833984,
0.5... | [
-868383.875
] | [
-8.409320831298828,
-5.023535251617432,
21.978984832763672,
-2.730536699295044,
-1.6533095836639404,
-0.9909372925758362,
-8.652321815490723,
-2.5500168800354004,
-14.836668014526367,
16.200193405151367,
-2.050769567489624,
-10.7451753616333,
2.470466136932373,
11.555196762084961,
2.2230... |
[H+:6].[H+:7].[H:3][C:1]([H:4])([H:5])[S:11]/[C:2](=[N:9]/[S-:12])/[N-:10][S:13][H:8] | [
1.9857059717178345,
-1.2464840412139893,
1.04413902759552,
-0.1763090044260025,
-0.2359350025653839,
-0.11085499823093414,
2.653657913208008,
-2.0687520503997803,
1.1020480394363403,
1.1688120365142822,
-1.283210039138794,
2.002837896347046,
2.345475912094116,
-0.17734800279140472,
1.102... | [
-868254.6875
] | [
-45.641136169433594,
62.117523193359375,
74.00316619873047,
17.526382446289062,
-68.8409194946289,
-62.990272521972656,
22.708646774291992,
-5.434406757354736,
9.38875961303711,
44.12952423095703,
-8.672670364379883,
-69.48591613769531,
17.709278106689453,
-35.643192291259766,
23.6490097... |
[H:7][C:2](=[N:10][S:13][H:6])[H:8].[H:5][C:1](=[S:12])[N:9]([H:4])[S:11][H:3] | [
-2.801011085510254,
0.37513598799705505,
-0.11667899787425995,
4.856142044067383,
-0.22499500215053558,
-0.49431800842285156,
-0.15589000284671783,
0.0460360012948513,
1.665719985961914,
-2.161046028137207,
-1.5037469863891602,
0.3073520064353943,
-2.3878259658813477,
1.3769079446792603,
... | [
-868334.5625
] | [
-4.323142051696777,
-2.3748984336853027,
-0.12003354728221893,
-6.384198188781738,
-4.087120532989502,
1.6878857612609863,
2.273681402206421,
0.04380304366350174,
2.3357911109924316,
-0.06666211783885956,
5.796350002288818,
-0.06329557299613953,
-0.5217481851577759,
-0.7784227132797241,
... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
0.05783500149846077,
-1.5450940132141113,
1.0821950435638428,
-0.07844199985265732,
0.5419740080833435,
0.03727800026535988,
-0.689158022403717,
-1.154176950454712,
1.7281039953231812,
-0.017622999846935272,
-2.692410945892334,
0.6495509743690491,
0.8476570248603821,
-1.7200289964675903,
... | [
-868337.625
] | [
66.36605834960938,
-97.45960235595703,
-25.387924194335938,
24.26556396484375,
75.35974884033203,
32.192684173583984,
-30.3336124420166,
2.9806430339813232,
-12.268610000610352,
-14.101491928100586,
70.9727783203125,
26.633174896240234,
1.0421137809753418,
16.600631713867188,
-33.7763710... |
[H+:8].[H:4][C:1]([H:5])(/[C:2](=[N:10]\[S-:13])/[N:9]([H:6])[S:12][H:7])[S:11][H:3] | [
1.1630949974060059,
-0.5906130075454712,
0.9938009977340698,
-0.1763550043106079,
0.00786999985575676,
0.4009400010108948,
2.0665500164031982,
-1.019345998764038,
-1.4982229471206665,
1.799226999282837,
0.2408429980278015,
1.264917016029358,
1.2003690004348755,
-1.1552150249481201,
1.868... | [
-868295.5
] | [
-8.535724639892578,
13.726336479187012,
-88.02262115478516,
-3.2787537574768066,
-18.894582748413086,
38.06098937988281,
-4.535007953643799,
0.8364283442497253,
17.34368896484375,
9.642556190490723,
6.467930316925049,
-16.198631286621094,
-23.144649505615234,
-34.91987228393555,
26.18440... |
[H:3][C:1]([H:4])([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7] | [
2.0473530292510986,
-1.5471370220184326,
1.070723056793213,
-0.1384730041027069,
-0.09807199984788895,
-0.372734010219574,
3.0031230449676514,
-1.800765037536621,
0.8517850041389465,
1.4353539943695068,
-2.548492908477783,
1.459138035774231,
2.0087850093841553,
-0.5693879723548889,
1.605... | [
-868329.25
] | [
-114.63383483886719,
-4.22347354888916,
11.559569358825684,
7.012479782104492,
-63.4153938293457,
-3.6798670291900635,
68.9078369140625,
-19.378707885742188,
-9.746502876281738,
36.37590408325195,
71.65155029296875,
-13.994930267333984,
-1.2945228815078735,
-31.115619659423828,
10.802382... |
[H+:5].[H:3][C-:1]([H:4])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
-0.12671400606632233,
-1.9463599920272827,
0.6657940149307251,
-0.0004990000161342323,
0.5379170179367065,
0.1789799928665161,
-0.6839219927787781,
-1.811877965927124,
1.5097650289535522,
-0.9232540130615234,
-2.0468029975891113,
-0.36537501215934753,
0.6802120208740234,
-3.020663022994995... | [
-868311.4375
] | [
32.570167541503906,
-76.36653137207031,
-170.2428741455078,
22.212329864501953,
-99.60363006591797,
47.89828109741211,
-27.508569717407227,
-2.105954170227051,
56.31965637207031,
45.697540283203125,
-12.085552215576172,
78.26942443847656,
-61.01710510253906,
86.3945083618164,
24.17732620... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-1.041121006011963,
-2.278563976287842,
0.8193550109863281,
0.9394329786300659,
0.090829998254776,
-0.1892250031232834,
-0.18836399912834167,
-1.8692330121994019,
1.4185080528259277,
-1.985092043876648,
-2.320046901702881,
1.5886379480361938,
-0.9557369947433472,
-3.2789249420166016,
0.1... | [
-868362.5625
] | [
-69.16169738769531,
4.307677745819092,
8.006772994995117,
-18.268508911132812,
-10.935519218444824,
-4.332755088806152,
-10.630080223083496,
-21.11821937561035,
-19.017961502075195,
53.70954895019531,
-8.611970901489258,
-42.94502639770508,
4.407994270324707,
52.4853515625,
39.4601020812... |
[H+:5].[H:3][C-:1]([H:4])[S:11]/[N+:9](=[C:2](\[N:10]([H:7])[S:13][H:8])/[S-:12])/[H:6] | [
-2.725701093673706,
-0.5953680276870728,
0.7807890176773071,
0.7640699744224548,
-0.6293759942054749,
-0.1757420003414154,
-2.007949113845825,
-1.3969110250473022,
1.5462369918823242,
-3.3683040142059326,
0.12629300355911255,
1.4046909809112549,
-3.6542909145355225,
-1.2866950035095215,
... | [
-868323.5625
] | [
-19.6353759765625,
-63.07351303100586,
-10.330963134765625,
-33.31230926513672,
16.633148193359375,
-6.424627780914307,
-56.478824615478516,
58.412776947021484,
-59.13694763183594,
26.07742691040039,
-26.847448348999023,
-20.283031463623047,
72.06060791015625,
44.364498138427734,
67.5726... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
0.1456039994955063,
-1.8849519491195679,
0.7828270196914673,
0.0076779997907578945,
0.5230929851531982,
0.18086199462413788,
-0.7724080085754395,
-1.6743489503860474,
1.350430965423584,
-0.059268999844789505,
-2.6715259552001953,
0.07046599686145782,
0.9125949740409851,
-2.261691093444824,... | [
-868367.375
] | [
7.488462448120117,
10.136589050292969,
21.23193359375,
-0.674472451210022,
24.652179718017578,
16.300615310668945,
11.208626747131348,
1.1432760953903198,
-5.464352130889893,
-0.7872061133384705,
2.672783613204956,
-13.630252838134766,
-4.626701354980469,
-1.162597894668579,
0.4561770558... |
[H+:3].[H:4][C-:1]([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7] | [
1.7513229846954346,
-1.0947309732437134,
1.0973960161209106,
-0.3583430051803589,
-0.09156700223684311,
-0.3833230137825012,
3.0288050174713135,
-1.4816830158233643,
0.9111940264701843,
1.248345971107483,
-1.8780109882354736,
1.7855910062789917,
1.6471500396728516,
0.006976999808102846,
... | [
-868279.75
] | [
50.01755142211914,
-28.45771026611328,
87.7509536743164,
168.45162963867188,
43.20771026611328,
17.80596923828125,
-91.09491729736328,
33.69871139526367,
21.071508407592773,
28.299217224121094,
27.085115432739258,
-18.819042205810547,
10.388629913330078,
-75.67778015136719,
-55.802024841... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
-0.05602499842643738,
-1.7967000007629395,
0.8490129709243774,
0.017077000811696053,
0.5868939757347107,
0.20301400125026703,
-0.7902849912643433,
-1.4361549615859985,
1.5788960456848145,
-0.5443440079689026,
-2.4864699840545654,
0.13154000043869019,
0.7260860204696655,
-2.3019139766693115... | [
-868373.5
] | [
-10.36515998840332,
-4.080453872680664,
-3.109649658203125,
-1.5235522985458374,
14.27556324005127,
-1.8800220489501953,
2.456059455871582,
-0.7696796655654907,
-6.680844783782959,
6.8849077224731445,
6.75611686706543,
11.501994132995605,
1.4966472387313843,
-4.5410614013671875,
-1.67282... |
[H:3][C:1]([H:4])([H:5])[S:11][C:2](=[N:10][S:13][H:8])[N:9]([H:6])[S:12][H:7] | [
2.081861972808838,
-1.6726239919662476,
0.8602820038795471,
-0.056832000613212585,
-0.10241399705410004,
-0.05728000029921532,
3.2092928886413574,
-1.9387880563735962,
0.637723982334137,
1.5070500373840332,
-2.23641300201416,
1.555994987487793,
2.314208984375,
-0.5966259837150574,
1.1863... | [
-868323.375
] | [
78.95195007324219,
64.91199493408203,
8.520549774169922,
-21.083454132080078,
-15.49213981628418,
-16.914813995361328,
-59.537166595458984,
-10.185038566589355,
5.187347888946533,
9.524055480957031,
-11.786559104919434,
21.063976287841797,
-16.62400245666504,
-35.20549774169922,
9.640233... |
[H+:5].[H+:7].[H:3][C-:1]([H:4])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S-:12] | [
1.9287010431289673,
-1.5358589887619019,
1.045240044593811,
-0.2324029952287674,
-0.13147999346256256,
-0.17000100016593933,
3.0485739707946777,
-1.7035460472106934,
0.6327250003814697,
1.5415329933166504,
-2.5729949474334717,
1.6029189825057983,
1.7184510231018066,
-0.42568400502204895,
... | [
-868274.75
] | [
2.346191883087158,
1.1607978343963623,
16.11598014831543,
50.3917236328125,
117.92396545410156,
5.407618045806885,
-56.248207092285156,
14.019149780273438,
38.085182189941406,
23.66642189025879,
71.24738311767578,
-32.96420669555664,
21.24645233154297,
-87.58921813964844,
-54.79755401611... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
0.30997100472450256,
-1.8914239406585693,
0.9346359968185425,
-0.0167820006608963,
0.5463100075721741,
0.22929200530052185,
-0.6406490206718445,
-1.633010983467102,
1.4734129905700684,
0.11020199954509735,
-2.662606954574585,
0.1222430020570755,
1.0847899913787842,
-2.363837957382202,
1.... | [
-868346.1875
] | [
-22.192001342773438,
-11.271856307983398,
-26.327430725097656,
3.159446954727173,
-1.8082609176635742,
10.074718475341797,
24.252729415893555,
-11.466989517211914,
-9.737380027770996,
-0.504694938659668,
15.026358604431152,
28.921314239501953,
-15.604835510253906,
32.47995376586914,
-22.... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-1.4461979866027832,
-2.003108024597168,
0.85036301612854,
0.9669250249862671,
-0.012303999625146389,
-0.14232200384140015,
-0.7887790203094482,
-1.731389045715332,
1.700834035873413,
-2.4865269660949707,
-2.2034800052642822,
1.247728943824768,
-0.933925986289978,
-2.856795072555542,
0.4... | [
-868376.875
] | [
-9.661072731018066,
-15.003928184509277,
40.31925582885742,
2.104017734527588,
13.959114074707031,
6.58042573928833,
-12.5728759765625,
10.08228588104248,
-8.270901679992676,
27.89583396911621,
-4.472610950469971,
-10.176593780517578,
-10.65731430053711,
-14.75713062286377,
-5.0276570320... |
[H:3][C:1]([H:4])([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7] | [
2.191943883895874,
-1.0529630184173584,
0.8516129851341248,
-0.1537950038909912,
-0.1511709988117218,
-0.024219000712037086,
2.9645769596099854,
-1.9482920169830322,
1.1014750003814697,
1.5131659507751465,
-1.1095689535140991,
1.7463409900665283,
2.6036009788513184,
-0.15139199793338776,
... | [
-868311.875
] | [
-28.426876068115234,
-138.1826171875,
44.12052536010742,
2.9392104148864746,
-120.5824203491211,
-29.04136085510254,
-40.8716926574707,
48.55184555053711,
-29.377058029174805,
8.112948417663574,
-4.95390510559082,
-18.59499740600586,
43.4954948425293,
71.12495422363281,
-7.96567344665527... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
2.507391929626465,
-0.4867660105228424,
0.966284990310669,
-0.3134619891643524,
0.7511619925498962,
-0.197052001953125,
1.749500036239624,
-0.06245899945497513,
1.6411889791488647,
3.239393949508667,
-1.137915015220642,
1.5694830417633057,
2.9674251079559326,
0.5652499794960022,
0.833814... | [
-868343.75
] | [
3.344444513320923,
57.73783874511719,
26.94991683959961,
-16.657480239868164,
48.33837890625,
61.218788146972656,
-4.1765031814575195,
-24.24956512451172,
8.991276741027832,
-32.06852340698242,
13.29869270324707,
-33.618812561035156,
2.7034075260162354,
-43.97353744506836,
-22.1561965942... |
[H+:3].[H:4][C-:1]([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7] | [
2.312448024749756,
-1.7879749536514282,
0.7884830236434937,
-0.17873600125312805,
0.0571260005235672,
-0.04797700047492981,
2.9596099853515625,
-2.5299699306488037,
-0.13165900111198425,
1.8440519571304321,
-2.4704411029815674,
1.5212359428405762,
2.714513063430786,
-0.8592929840087891,
... | [
-868288.3125
] | [
6.341071128845215,
9.768574714660645,
-39.98834991455078,
-17.554590225219727,
53.194881439208984,
59.66584014892578,
-30.97043800354004,
63.78688049316406,
80.77499389648438,
-1.2615878582000732,
4.612293720245361,
-18.19163703918457,
-8.290780067443848,
-54.15924072265625,
-62.61777114... |
[H:3][C:1]([H:4])([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7] | [
2.137921094894409,
-1.1429519653320312,
1.01494300365448,
-0.2651819884777069,
-0.24157999455928802,
-0.31263500452041626,
3.0840768814086914,
-1.4500629901885986,
0.3767090141773224,
2.0026979446411133,
-1.8734569549560547,
1.875641942024231,
2.113323926925659,
-0.06658899784088135,
1.3... | [
-868338.875
] | [
34.64009475708008,
-1.5714749097824097,
-8.885401725769043,
29.231931686401367,
36.24308776855469,
1.9903590679168701,
-25.651596069335938,
21.592016220092773,
50.40473937988281,
-6.481155872344971,
18.951274871826172,
-31.84492301940918,
12.746201515197754,
-32.984622955322266,
-9.58526... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-2.062351942062378,
-1.316061019897461,
1.1116119623184204,
1.0325520038604736,
-0.15121899545192719,
-0.06852400302886963,
-1.4204250574111938,
-0.7900769710540771,
1.8502509593963623,
-3.016555070877075,
-0.8508769869804382,
1.2145270109176636,
-2.063498020172119,
-2.3700459003448486,
... | [
-868377.625
] | [
35.34236526489258,
17.676862716674805,
6.575669288635254,
4.036637783050537,
18.34389877319336,
-8.42774486541748,
-3.6421093940734863,
-6.861987113952637,
-11.99831771850586,
-22.276439666748047,
-0.4319068491458893,
2.6765248775482178,
-2.6069207191467285,
-5.846359729766846,
-4.334462... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-1.892503023147583,
-1.4924240112304688,
0.9233580231666565,
0.8720579743385315,
-0.28035199642181396,
-0.12013299763202667,
-1.0462779998779297,
-1.5058890581130981,
1.6371350288391113,
-2.8342669010162354,
-1.2531520128250122,
1.452051043510437,
-1.8988540172576904,
-2.4826109409332275,
... | [
-868379.375
] | [
-2.917743444442749,
-15.935392379760742,
13.367168426513672,
-22.64253044128418,
-2.912635087966919,
-3.7421178817749023,
-8.817490577697754,
14.194175720214844,
-9.08168888092041,
9.813985824584961,
-10.322444915771484,
-3.3488547801971436,
-9.247917175292969,
-3.5160863399505615,
6.079... |
[H:8][C:2](=[S:13])[S:12][H:7].[H:3][N:9]([H:4])[C:1](=[S:11])[N:10]([H:5])[H:6] | [
2.340414047241211,
-0.10151799768209457,
0.2736999988555908,
-2.923398971557617,
-0.37119200825691223,
-0.1461540013551712,
0.5669839978218079,
0.23843400180339813,
1.1656219959259033,
1.4028799533843994,
-1.121567964553833,
1.7901890277862549,
3.197251081466675,
-1.956428050994873,
0.50... | [
-868393.3125
] | [
3.619846820831299,
5.0927300453186035,
-3.084127187728882,
0.7369379997253418,
0.513347864151001,
0.06146584823727608,
4.793503761291504,
0.21382012963294983,
3.355241537094116,
-0.250856876373291,
-0.8446152806282043,
0.4091450273990631,
0.382742702960968,
3.3623600006103516,
0.19849814... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
-1.452983021736145,
-1.9154139757156372,
0.9687100052833557,
0.9089409708976746,
-0.026688000187277794,
-0.10501299798488617,
-1.106207013130188,
-1.3978630304336548,
1.8464159965515137,
-2.4192490577697754,
-2.364272117614746,
1.2587120532989502,
-0.6067460179328918,
-2.661536931991577,
... | [
-868377.75
] | [
26.28726577758789,
-22.779939651489258,
-8.706107139587402,
50.7655143737793,
5.360280990600586,
16.263376235961914,
3.6828696727752686,
12.560884475708008,
6.2731733322143555,
10.95081901550293,
-1.3499137163162231,
-14.120246887207031,
-40.102935791015625,
18.049299240112305,
6.4034905... |
[H:3][C:1]([H:4])([H:5])[S:11][C:2](=[N:10][S:13][H:8])[N:9]([H:6])[S:12][H:7] | [
2.3138320446014404,
-1.070680022239685,
0.9739180207252502,
-0.11278899759054184,
-0.40323299169540405,
-0.08587700128555298,
3.117913007736206,
-1.7617019414901733,
0.6796140074729919,
1.8091109991073608,
-1.579638957977295,
1.8566099405288696,
2.564831018447876,
0.008088000118732452,
1... | [
-868348.5
] | [
-12.508794784545898,
-1.96668541431427,
8.780736923217773,
-29.24094009399414,
52.24019241333008,
-7.485105037689209,
8.06382942199707,
19.060226440429688,
10.382660865783691,
5.534404754638672,
18.399389266967773,
-29.76974868774414,
2.345020294189453,
-36.76801300048828,
-5.19566535949... |
[H+:7].[H:4][C:1]([H:5])(/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S-:12])[S:11][H:3] | [
1.023380994796753,
-0.9628710150718689,
1.0291529893875122,
-0.13544799387454987,
-0.2483139932155609,
0.5475929975509644,
2.687746047973633,
-0.21170400083065033,
-1.0119349956512451,
1.757182002067566,
-0.4932340085506439,
1.789067029953003,
0.7220420241355896,
-1.8391330242156982,
1.6... | [
-868296.8125
] | [
32.538841247558594,
-17.008018493652344,
23.000755310058594,
-83.8751220703125,
117.5147705078125,
28.15731430053711,
-59.4476432800293,
-60.48945617675781,
27.661985397338867,
-28.44643783569336,
2.320967197418213,
-41.398468017578125,
2.301211357116699,
-6.906381607055664,
-19.66171646... |
[H+:3].[H+:7].[H:4][C-:1]([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S-:12] | [
2.3048460483551025,
-0.9691489934921265,
0.9029480218887329,
-0.2546609938144684,
-0.26705801486968994,
-0.26552900671958923,
3.6006290912628174,
-1.1876180171966553,
0.6510189771652222,
2.145289897918701,
-1.392475962638855,
2.0054049491882324,
2.181349039077759,
0.21742500364780426,
0.... | [
-868268.8125
] | [
56.10563659667969,
29.394262313842773,
36.308631896972656,
-37.66416549682617,
47.36021041870117,
20.274890899658203,
-101.68719482421875,
10.504179000854492,
4.8011155128479,
-1.1405119895935059,
13.221046447753906,
-62.288612365722656,
13.407320976257324,
-66.817138671875,
1.3509798049... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
-0.056007999926805496,
-1.802266001701355,
0.8517829775810242,
0.013496999628841877,
0.6033340096473694,
0.19686999917030334,
-0.782164990901947,
-1.4089629650115967,
1.589082956314087,
-0.5304120182991028,
-2.4702649116516113,
0.16175900399684906,
0.7237190008163452,
-2.3255550861358643,
... | [
-868373.5625
] | [
-1.59529447555542,
18.707250595092773,
20.265066146850586,
1.68424654006958,
-10.072714805603027,
2.4246506690979004,
6.484415531158447,
-7.454694747924805,
-10.488752365112305,
-7.78297758102417,
-9.272412300109863,
-7.292807579040527,
0.6649657487869263,
-0.6387721300125122,
-1.3520008... |
[H+:7].[H:3][C:1]([H:4])([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S-:12] | [
1.7962290048599243,
-1.632881999015808,
0.9650939702987671,
-0.12140700221061707,
-0.003378999885171652,
-0.06863199919462204,
2.318627119064331,
-2.5623350143432617,
0.5358089804649353,
1.0183030366897583,
-2.1956570148468018,
1.5598909854888916,
2.179121971130371,
-0.7975000143051147,
... | [
-868290.3125
] | [
-60.06427001953125,
-111.56962585449219,
-38.642887115478516,
-58.43538284301758,
-71.17721557617188,
-36.179222106933594,
18.756746292114258,
41.03522872924805,
31.993343353271484,
20.226974487304688,
25.25455093383789,
2.3165476322174072,
27.531719207763672,
21.691442489624023,
5.72992... |
[H:3][C:1]([H:4])([H:5])[S:11][N:9]([H:6])[C:2](=[S:12])[N:10]([H:7])[S:13][H:8] | [
2.583822011947632,
-0.5928099751472473,
0.9753270149230957,
-0.3980160057544708,
0.8059239983558655,
-0.1468529999256134,
1.860234022140503,
0.06588199734687805,
1.655608057975769,
2.908034086227417,
-1.4732999801635742,
1.5687199831008911,
3.53570294380188,
0.03688500076532364,
0.679277... | [
-868344.5625
] | [
-21.761722564697266,
55.108055114746094,
6.431211471557617,
86.46781921386719,
93.76296997070312,
-55.26456832885742,
41.316959381103516,
-30.335819244384766,
-30.80776023864746,
-10.511529922485352,
8.019810676574707,
-15.623455047607422,
-49.15864181518555,
-29.413436889648438,
7.08473... |
[H+:7].[H:4][C:1]([H:5])(/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S-:12])[S:11][H:3] | [
1.048017978668213,
-0.6971830129623413,
0.9943510293960571,
-0.1819780021905899,
0.10967600345611572,
0.5144850015640259,
2.0688889026641846,
-0.9292759895324707,
-1.2307239770889282,
1.9279290437698364,
-0.06994599848985672,
1.2952079772949219,
0.766198992729187,
-1.4346109628677368,
1.... | [
-868330
] | [
4.492105960845947,
7.388270854949951,
-58.334903717041016,
12.39452075958252,
-42.92728042602539,
-22.693708419799805,
-8.283642768859863,
-16.94809341430664,
7.988986492156982,
-23.45040512084961,
-17.837078094482422,
-4.428979873657227,
-8.31602668762207,
-15.3209810256958,
37.68733978... |
[H:4][C:1]([H:5])([C:2](=[N:10][S:13][H:8])[N:9]([H:6])[S:12][H:7])[S:11][H:3] | [
1.1305890083312988,
-0.7674379944801331,
0.922344982624054,
-0.14512899518013,
-0.01126100029796362,
0.6863980293273926,
1.6757370233535767,
-0.8165150284767151,
-1.3739780187606812,
1.766672968864441,
-0.025138000026345253,
1.3941370248794556,
1.0595639944076538,
-1.4972549676895142,
1.... | [
-868333.3125
] | [
0.8886874914169312,
18.064186096191406,
15.266643524169922,
-46.025238037109375,
70.209228515625,
-73.07923126220703,
1.0565179586410522,
14.177565574645996,
-15.324529647827148,
24.118162155151367,
0.3445746898651123,
-16.20517921447754,
-15.544642448425293,
-6.997900009155273,
4.380037... |
[H:4][C:1]([H:5])(/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7])[S:11][H:3] | [
1.1483110189437866,
-0.7216269969940186,
0.8962889909744263,
-0.1339000016450882,
-0.0782419964671135,
0.41233599185943604,
2.2947709560394287,
-0.46732500195503235,
-1.1987040042877197,
1.767454981803894,
-0.01281999982893467,
1.4054919481277466,
0.8917449712753296,
-1.5041149854660034,
... | [
-868364.875
] | [
-8.877820014953613,
7.13626766204834,
-3.109163522720337,
-16.235795974731445,
-14.305115699768066,
-10.748655319213867,
-1.9192217588424683,
-0.9514814615249634,
5.62101936340332,
6.452316761016846,
12.163957595825195,
4.638975620269775,
-0.8151962161064148,
-1.2468196153640747,
-0.8906... |
[H:8][C:2](=[S:13])[S:12][H:7].[H:3][N:9]([H:4])[C:1](=[S:11])[N:10]([H:5])[H:6] | [
-2.0624709129333496,
0.4743030071258545,
-0.006285000126808882,
2.4851489067077637,
-0.6611210107803345,
0.05033300071954727,
-3.968126058578491,
0.6981909871101379,
0.44247400760650635,
-3.1115779876708984,
2.19010591506958,
-0.1134129986166954,
-0.8461040258407593,
2.1246719360351562,
... | [
-868355.5625
] | [
-13.200489044189453,
-18.246122360229492,
-23.92162322998047,
2.498919725418091,
41.78056335449219,
-41.53950500488281,
-2.2710607051849365,
7.267467975616455,
0.7398764491081238,
-10.196823120117188,
-74.56560516357422,
57.67144775390625,
-3.8164892196655273,
-45.531105041503906,
-29.23... |
[H:3][C:1]([H:4])([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7] | [
2.253938913345337,
-0.9777320027351379,
0.8714479804039001,
-0.1850530058145523,
-0.22703300416469574,
-0.23175500333309174,
2.648400068283081,
-1.9714449644088745,
1.2256759405136108,
1.7162330150604248,
-0.5102869868278503,
1.7112449407577515,
3.153498888015747,
-0.38893699645996094,
0... | [
-868364.0625
] | [
21.49445152282715,
-25.287498474121094,
19.17993927001953,
-21.304210662841797,
-6.9388933181762695,
13.887958526611328,
-9.366180419921875,
21.85737419128418,
-4.363040924072266,
6.2955169677734375,
-2.537487506866455,
-10.332887649536133,
-21.05476951599121,
-4.794260025024414,
-1.2518... |
[H:11][C:4](=[O:14])[O:13][C@:2]([H:8])([C:3]([H:9])([H:10])[Cl:15])[O:12][C:1]([H:5])([H:6])[H:7] | [
-1.620131015777588,
1.9247310161590576,
0.4745140075683594,
-0.09873399883508682,
0.3313399851322174,
-0.49014800786972046,
1.266374945640564,
0.867933988571167,
-0.08510199934244156,
-1.3673540353775024,
-1.5750060081481934,
0.44116100668907166,
-0.9279289841651917,
2.597217082977295,
1... | [
-528678.375
] | [
13.673239707946777,
8.03462028503418,
1.427159309387207,
29.105533599853516,
-42.200965881347656,
27.177284240722656,
-9.563454627990723,
28.221101760864258,
-1.5029653310775757,
-11.861767768859863,
7.549801349639893,
-34.16923141479492,
-2.1953887939453125,
-12.105997085571289,
-12.384... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
0.05836300179362297,
-1.6670290231704712,
0.9782639741897583,
-0.08330699801445007,
0.6580129861831665,
0.17130599915981293,
-1.0051759481430054,
-1.3204389810562134,
1.353361964225769,
-0.09370999783277512,
-2.781888008117676,
0.4362350106239319,
1.0956690311431885,
-1.7679020166397095,
... | [
-868327.375
] | [
-13.037454605102539,
-59.720680236816406,
29.540281295776367,
99.66659545898438,
18.70252227783203,
-16.960416793823242,
56.83477783203125,
-28.635135650634766,
7.883297920227051,
9.516148567199707,
71.05748748779297,
31.758541107177734,
-82.4281997680664,
0.07403436303138733,
-24.390317... |
[H:3][C:1]([H:4])([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7] | [
2.091135025024414,
-1.328171968460083,
0.9414839744567871,
-0.16737599670886993,
-0.17768700420856476,
-0.142985999584198,
2.98773193359375,
-1.914052963256836,
0.74931800365448,
1.5302369594573975,
-1.8148950338363647,
1.7324539422988892,
2.3885929584503174,
-0.2583949863910675,
1.21815... | [
-868370.0625
] | [
7.393138885498047,
32.08561706542969,
5.451082706451416,
-1.712807059288025,
11.630516052246094,
5.202087879180908,
0.5634559392929077,
1.5779387950897217,
-1.920670747756958,
-0.22244343161582947,
3.6097850799560547,
3.4811437129974365,
-10.568293571472168,
-36.01070022583008,
-6.800641... |
[H+:4].[H:3][C-:1]([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7] | [
1.7856810092926025,
-1.5169700384140015,
0.9313279986381531,
-0.14675100147724152,
-0.23515500128269196,
-0.17781800031661987,
2.9310719966888428,
-1.8730469942092896,
0.7254779934883118,
1.3214659690856934,
-2.920814037322998,
1.440863013267517,
1.7233760356903076,
-0.5452219843864441,
... | [
-868255.125
] | [
48.15959548950195,
-75.67373657226562,
86.38704681396484,
-13.167587280273438,
179.6966552734375,
5.6028265953063965,
-64.0933837890625,
31.036357879638672,
13.035109519958496,
27.43543243408203,
98.64454650878906,
-16.636220932006836,
-0.05050886049866676,
-75.93183135986328,
-68.259986... |
[H+:8].[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S-:13])[S:11][H:6] | [
-0.06724700331687927,
-1.9182929992675781,
0.6022379994392395,
0.03535100072622299,
0.5521299839019775,
0.2870909869670868,
-0.9617679715156555,
-1.5179649591445923,
1.102558970451355,
-0.4903700053691864,
-2.4744510650634766,
-0.3833720088005066,
0.5793690085411072,
-2.5467369556427,
1.... | [
-868311.625
] | [
12.975363731384277,
1.9493095874786377,
12.485569953918457,
-20.549015045166016,
81.90615844726562,
28.145511627197266,
14.387532234191895,
-21.05298614501953,
3.288275718688965,
42.05470275878906,
30.034088134765625,
50.96311569213867,
-31.970218658447266,
29.0513916015625,
-54.34493255... |
[H:3][C:1]([H:4])([H:5])[S:11]/[C:2](=[N:10]\[S:13][H:8])/[N:9]([H:6])[S:12][H:7] | [
2.2056689262390137,
-1.2421640157699585,
0.8954910039901733,
-0.1917240023612976,
-0.16749900579452515,
-0.19661299884319305,
3.0833940505981445,
-1.8887369632720947,
0.7878530025482178,
1.7808749675750732,
-1.6835720539093018,
1.7939790487289429,
2.670664072036743,
-0.24687600135803223,
... | [
-868366.25
] | [
23.98485565185547,
4.291206359863281,
15.751304626464844,
-8.897562980651855,
-20.514719009399414,
10.513378143310547,
-4.99931001663208,
-2.359077215194702,
-20.112119674682617,
-12.040660858154297,
12.982099533081055,
2.4003281593322754,
-20.262187957763672,
-10.831986427307129,
-1.343... |
[H:3][C:1]([H:4])([H:5])[N:9]([C:2](=[S:12])[N:10]([H:7])[S:13][H:8])[S:11][H:6] | [
-0.09089499711990356,
-1.785552978515625,
0.766290009021759,
-0.013325000181794167,
0.6304839849472046,
0.15973800420761108,
-1.325706958770752,
-1.5599910020828247,
1.1799830198287964,
-0.2937000095844269,
-2.4033079147338867,
-0.31876200437545776,
0.6383540034294128,
-2.2109739780426025,... | [
-868308.3125
] | [
-111.25646209716797,
-20.48194122314453,
-73.36176300048828,
-33.87946319580078,
-17.005640029907227,
31.007810592651367,
107.11610412597656,
-18.623672485351562,
-11.94314956665039,
11.246333122253418,
16.718908309936523,
80.02899932861328,
-7.378614902496338,
-23.191694259643555,
15.46... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.