smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[H:6][C:2]1=[C:1]([C:5]([C@:4]2([C@@:3]1([S:12]2)[H:7])[H:8])([H:9])[H:10])[F:11] | [
1.3424930572509766,
0.17925000190734863,
0.008338999934494495,
0.5220410227775574,
1.2013789415359497,
0.021090999245643616,
-0.889814019203186,
0.9187260270118713,
0.5454639792442322,
-0.6106230020523071,
-0.5611670017242432,
0.8206409811973572,
0.6390600204467773,
-1.109071969985962,
0... | [
-433905.53125
] | [
8.037192344665527,
-52.1357421875,
-48.7597770690918,
-5.764165878295898,
63.918907165527344,
33.69038391113281,
30.416015625,
-63.963096618652344,
12.77196979522705,
-134.57640075683594,
-59.66411590576172,
31.476341247558594,
34.42394256591797,
23.000591278076172,
44.177059173583984,
... |
[H:6][C:2]1=[C:1]([C:5]([C@:4]2([C@@:3]1([S:12]2)[H:7])[H:8])([H:9])[H:10])[F:11] | [
-1.3258470296859741,
-0.10727600008249283,
-0.05295500159263611,
-0.6244750022888184,
-1.2301900386810303,
0.33910301327705383,
0.737962007522583,
-0.5886669754981995,
0.7645450234413147,
0.8017860054969788,
0.8629840016365051,
0.5005130171775818,
-0.6491310000419617,
1.2133749723434448,
... | [
-433927.09375
] | [
2.049082040786743,
-53.861541748046875,
39.238258361816406,
27.553756713867188,
165.23388671875,
-2.475107431411743,
-11.467597007751465,
-26.882539749145508,
-23.71063232421875,
-35.264801025390625,
-22.829586029052734,
0.004589127376675606,
42.536964416503906,
-18.853946685791016,
-79.... |
[H:10][C:5]#[C:4]/[C:3](=[C:2](/[C:1]([H:7])([H:8])[S:12][H:6])\[F:11])/[H:9] | [
-1.1829689741134644,
-0.33452901244163513,
0.7941370010375977,
0.12706300616264343,
0.11657699942588806,
0.3614630103111267,
1.1192729473114014,
-0.748678982257843,
0.17727600038051605,
2.4809160232543945,
-0.4272480010986328,
-0.09346800297498703,
3.538116931915283,
-0.015170999802649021,... | [
-433907.03125
] | [
-49.78263854980469,
5.266660690307617,
1.3226826190948486,
24.4228458404541,
-8.411443710327148,
2.046224355697632,
14.286571502685547,
-22.892505645751953,
1.947438359260559,
-26.028518676757812,
12.137262344360352,
-9.218426704406738,
46.79798889160156,
0.05445883050560951,
-3.91911840... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
1.2518190145492554,
-0.3106299936771393,
-0.07366900146007538,
2.188138008117676,
-0.7246609926223755,
-0.8806380033493042,
0.23475700616836548,
0.8158029913902283,
-0.06427700072526932,
0.5232629776000977,
2.078761100769043,
0.02260500006377697,
-1.2356359958648682,
0.5557019710540771,
... | [
-433887.78125
] | [
-13.51813793182373,
-22.704944610595703,
44.59068298339844,
-50.489261627197266,
128.27362060546875,
-61.8026008605957,
-29.737268447875977,
-58.644775390625,
28.834659576416016,
13.75165843963623,
106.25213623046875,
11.0004243850708,
10.756291389465332,
39.49394607543945,
46.1198539733... |
[H:9][C:5](=[C:4]([H:8])[C:3](=[S:12])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:10] | [
-1.2590539455413818,
-0.23694300651550293,
0.14990399777889252,
-2.448875904083252,
0.5284199714660645,
0.11287499964237213,
0.22938500344753265,
0.15042699873447418,
0.07827199995517731,
1.125918984413147,
-1.056522011756897,
-0.0346749983727932,
2.4413599967956543,
-1.0453039407730103,
... | [
-433901.78125
] | [
-63.61140060424805,
33.53274917602539,
-27.867761611938477,
110.42808532714844,
-12.749796867370605,
-18.00017547607422,
-24.052404403686523,
-35.87847137451172,
3.8423922061920166,
-32.6581916809082,
36.377471923828125,
21.713748931884766,
39.60552978515625,
-16.8182373046875,
-33.40853... |
[H:6][C:2]1=[C:1]([C:5]([C@:4]2([C@@:3]1([S:12]2)[H:7])[H:8])([H:9])[H:10])[F:11] | [
-1.347936987876892,
-0.05678899958729744,
-0.008942999877035618,
-0.6399829983711243,
-1.201238989830017,
0.1422940045595169,
0.6862779855728149,
-0.8037819862365723,
0.6556079983711243,
0.7651100158691406,
0.7075350284576416,
0.6734989881515503,
-0.5620290040969849,
1.201658010482788,
0... | [
-433940.25
] | [
22.9869384765625,
-45.23609924316406,
-11.24539566040039,
-4.140932083129883,
55.822994232177734,
13.403596878051758,
34.13019943237305,
21.898757934570312,
-5.385003089904785,
-6.165976524353027,
-8.909750938415527,
-19.04474639892578,
-18.89691925048828,
8.881826400756836,
20.918939590... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
1.1344540119171143,
-0.4860830008983612,
-0.01568800024688244,
2.173551082611084,
-0.740576982498169,
-0.8761199712753296,
0.3446829915046692,
0.78889000415802,
0.056474000215530396,
0.9033929705619812,
2.009260892868042,
0.1865359991788864,
-1.1093250513076782,
0.7252560257911682,
-0.00... | [
-433918.28125
] | [
56.7623405456543,
41.950469970703125,
-55.51663589477539,
-33.71787643432617,
-7.932036399841309,
65.20677185058594,
4.133992671966553,
1.3124157190322876,
-16.736133575439453,
-7.277146339416504,
-19.58110809326172,
13.978941917419434,
-24.26898765563965,
20.59542465209961,
-1.111117839... |
[H:9][C:5](=[C:4]([H:8])[C:3](=[S:12])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:10] | [
-1.2530319690704346,
-0.20064400136470795,
0.005233000032603741,
-2.2149651050567627,
0.7464569807052612,
0.07129400223493576,
0.19391800463199615,
0.05726899951696396,
-0.02785000018775463,
1.0638359785079956,
-1.129196047782898,
0.06808199733495712,
2.392940044403076,
-1.0690430402755737... | [
-433920.875
] | [
-55.805267333984375,
-0.7688045501708984,
-3.1323165893554688,
24.842864990234375,
-7.438652992248535,
-16.48050308227539,
8.686479568481445,
-1.0724233388900757,
20.16058349609375,
4.705246448516846,
-8.679288864135742,
1.501988172531128,
13.776891708374023,
-41.17188262939453,
-5.34531... |
[H:10][C:5]#[C:4][C@:2]([H:8])([C:3](=[S:12])[H:9])[C:1]([H:6])([H:7])[F:11] | [
-0.7213050127029419,
1.5585819482803345,
0.16342799365520477,
-0.5215590000152588,
0.11058799922466278,
-0.2889389991760254,
0.6063889861106873,
-0.5728219747543335,
0.4862689971923828,
-1.7542599439620972,
-0.6919549703598022,
-0.12434300035238266,
-2.7534279823303223,
-1.3293750286102295... | [
-433902.6875
] | [
-0.5972328186035156,
-5.886229515075684,
-3.146921157836914,
1.676477074623108,
-22.90380096435547,
-3.727015256881714,
-3.7129480838775635,
15.961078643798828,
10.32845401763916,
21.937118530273438,
21.536663055419922,
-3.722630262374878,
-50.72614288330078,
-38.498966217041016,
-0.0399... |
[H:8][C:3](=[C:4]([H:9])[C:5](=[S:12])[H:10])[C:2](=[C:1]([H:6])[F:11])[H:7] | [
1.6910079717636108,
-0.4138210117816925,
-0.2602899968624115,
1.7052619457244873,
0.8241770267486572,
0.1617880016565323,
0.5247740149497986,
1.6217659711837769,
-0.25011301040649414,
-0.7848700284957886,
1.2075769901275635,
0.04019699990749359,
-1.158511996269226,
-0.07787399739027023,
... | [
-433866.78125
] | [
38.58607864379883,
-105.1584243774414,
-36.24077224731445,
-11.564253807067871,
39.77400588989258,
50.83790588378906,
-20.61182975769043,
27.931598663330078,
40.224830627441406,
94.05313873291016,
60.9965705871582,
-47.042259216308594,
-8.148416519165039,
8.272336959838867,
22.3478507995... |
[H:6][C:2]1=[C:1]([C:5]([C@:4]2([C@@:3]1([S:12]2)[H:7])[H:8])([H:9])[H:10])[F:11] | [
-1.3279379606246948,
-0.09796400368213654,
-0.00943399965763092,
-0.6577619910240173,
-1.2074660062789917,
0.23266200721263885,
0.7427520155906677,
-0.75307697057724,
0.5755000114440918,
0.7706350088119507,
0.7345960140228271,
0.6654850244522095,
-0.5895389914512634,
1.22610604763031,
0.... | [
-433940.84375
] | [
13.252275466918945,
15.413252830505371,
1.7668851613998413,
15.425847053527832,
9.099528312683105,
-6.971110820770264,
-12.704061508178711,
-33.438079833984375,
51.70146560668945,
-12.664841651916504,
8.237871170043945,
-13.106027603149414,
-11.05893611907959,
-27.391895294189453,
-10.30... |
[H:9][C:5](=[C:4]([H:8])[C:3](=[C:1]([C:2](=[S:12])[H:6])[F:11])[H:7])[H:10] | [
-0.08669199794530869,
0.8411250114440918,
0.024980999529361725,
0.6058390140533447,
-0.4262869954109192,
-0.23540599644184113,
-1.4228639602661133,
1.0051440000534058,
-0.11440599709749222,
-2.31335711479187,
-0.27142199873924255,
-0.25912201404571533,
-2.140918016433716,
-1.43227505683898... | [
-433905.53125
] | [
7.877802848815918,
33.32197189331055,
4.85417366027832,
19.040584564208984,
-14.241181373596191,
-18.17143440246582,
-21.56479835510254,
-8.733139991760254,
-13.15131664276123,
29.64333724975586,
35.550559997558594,
6.434794902801514,
-2.7624638080596924,
2.1429409980773926,
35.628238677... |
[H:7][C:2]1=[C:3]([C:4]([C:5](=[S:12])[C@:1]1([H:6])[F:11])([H:9])[H:10])[H:8] | [
-0.5599139928817749,
0.7255740165710449,
-0.4075480103492737,
-1.771304965019226,
0.03338899835944176,
-0.329477995634079,
-1.6926579475402832,
-1.2715389728546143,
-0.012423999607563019,
-0.17261700332164764,
-1.438012957572937,
0.3709090054035187,
0.4910919964313507,
-0.167386993765831,
... | [
-433912.46875
] | [
-20.643396377563477,
97.53218841552734,
25.800697326660156,
-81.14167022705078,
-82.91381072998047,
-7.14528226852417,
80.60383605957031,
73.38867950439453,
21.885656356811523,
-26.051738739013672,
-13.801015853881836,
-5.657413482666016,
101.7459487915039,
-24.609542846679688,
16.840036... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
1.0249420404434204,
-0.521992027759552,
0.034341000020504,
2.100667953491211,
-0.8130019903182983,
-0.7989670038223267,
0.5113070011138916,
0.8540679812431335,
0.04187899827957153,
1.0300899744033813,
2.046942949295044,
0.28900301456451416,
-1.070294976234436,
0.8900290131568909,
-0.0600... | [
-433883.125
] | [
76.58099365234375,
-64.66006469726562,
-17.478286743164062,
-26.931692123413086,
33.889041900634766,
35.36517333984375,
-115.35762023925781,
-2.0971992015838623,
33.0696907043457,
76.65152740478516,
-20.319814682006836,
27.480669021606445,
39.738643646240234,
64.87873077392578,
-21.18007... |
[H:9][C:5](=[C:4]([H:8])[C:3](=[S:12])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:10] | [
-1.1347800493240356,
0.2994149923324585,
-0.06437800079584122,
-1.7406760454177856,
1.5651819705963135,
-0.19597700238227844,
0.27593499422073364,
-0.10420200228691101,
0.04213999956846237,
1.0775259733200073,
1.0823930501937866,
0.13465699553489685,
2.475594997406006,
1.0195319652557373,
... | [
-433871.21875
] | [
-69.74140930175781,
72.5002212524414,
21.67502784729004,
-19.87686538696289,
-18.863264083862305,
19.804140090942383,
-52.3452262878418,
92.90560913085938,
-7.778005123138428,
63.68830871582031,
63.1470947265625,
-12.68309497833252,
-31.13561248779297,
93.09382629394531,
-28.689311981201... |
[H:6][C:2]1=[C:1]([C:5]([C@:4]2([C@@:3]1([S:12]2)[H:7])[H:8])([H:9])[H:10])[F:11] | [
-1.2856359481811523,
-0.11962699890136719,
0.008983000181615353,
-0.5096700191497803,
-1.1319580078125,
0.21479299664497375,
0.7842569947242737,
-0.7457280158996582,
0.7267429828643799,
0.6869869828224182,
0.7928950190544128,
0.6083189845085144,
-0.6888819932937622,
1.2826329469680786,
0... | [
-433927.875
] | [
-25.93720245361328,
53.762699127197266,
-20.890562057495117,
-11.056264877319336,
-113.02125549316406,
-5.440971374511719,
26.03504753112793,
41.98550033569336,
16.927356719970703,
56.75028991699219,
-8.745052337646484,
13.392316818237305,
16.364559173583984,
-79.0564956665039,
70.486778... |
[H:6][C:2]1=[C:1]([C:5]([C@:4]2([C@@:3]1([S:12]2)[H:7])[H:8])([H:9])[H:10])[F:11] | [
-1.3456939458847046,
0.0363599993288517,
0.09475100040435791,
-0.5982149839401245,
-0.9381570219993591,
0.5232040286064148,
0.8673059940338135,
-0.5110219717025757,
0.8179829716682434,
0.81426602602005,
0.8981490135192871,
0.3931939899921417,
-0.6366140246391296,
1.250704050064087,
0.022... | [
-433917.1875
] | [
-45.09907531738281,
-81.21305084228516,
23.5819149017334,
70.27718353271484,
-17.164514541625977,
24.626617431640625,
-48.99253463745117,
-26.00539779663086,
71.4504623413086,
-3.3888132572174072,
38.08045959472656,
13.443244934082031,
10.366874694824219,
98.41476440429688,
-16.695306777... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
-0.8803849816322327,
-0.5947480201721191,
0.01976099982857704,
-1.8436369895935059,
-0.9121090173721313,
0.9462779760360718,
-0.43985700607299805,
0.791159987449646,
-0.18657800555229187,
-1.2849719524383545,
1.872967004776001,
-0.308553010225296,
0.9990670084953308,
1.0398609638214111,
... | [
-433896.5625
] | [
-88.01348876953125,
5.4499006271362305,
32.75191116333008,
49.483394622802734,
-4.5784077644348145,
-54.97575378417969,
1.819653034210205,
53.69297790527344,
46.490726470947266,
-18.896991729736328,
-75.59951782226562,
-11.301519393920898,
15.171984672546387,
-16.858402252197266,
-50.994... |
[H:9][C:5](=[C:4]([H:8])[C:3](=[S:12])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:10] | [
-1.2374600172042847,
0.32649001479148865,
0.024298999458551407,
-1.7359750270843506,
1.5298210382461548,
-0.22845199704170227,
0.20048999786376953,
-0.017635000869631767,
0.08380600064992905,
1.1391479969024658,
1.0714689493179321,
0.2618269920349121,
2.4058499336242676,
1.0523970127105713... | [
-433924.625
] | [
26.31797218322754,
21.11699676513672,
-7.357360363006592,
3.941652536392212,
15.268911361694336,
3.001054525375366,
2.423149347305298,
-39.66337203979492,
-4.652771472930908,
-12.678922653198242,
31.606977462768555,
7.987895488739014,
29.855403900146484,
-12.663192749023438,
-3.673123359... |
[H:9][C:5](=[C:4]([H:8])/[C:3](=[C:1](\[C:2](=[S:12])[H:6])/[F:11])/[H:7])[H:10] | [
-0.029972000047564507,
0.6563950181007385,
-0.04864000156521797,
0.7367879748344421,
-0.5663660168647766,
-0.29144400358200073,
-1.3240139484405518,
0.8883669972419739,
-0.0479619987308979,
-2.4161388874053955,
-0.07216499745845795,
-0.26289600133895874,
-2.512213945388794,
-1.225378990173... | [
-433920.96875
] | [
14.56745433807373,
4.45680046081543,
-3.1925599575042725,
-6.170788764953613,
-2.89375901222229,
8.878238677978516,
-47.72224426269531,
-13.860871315002441,
-13.74818229675293,
-5.821197986602783,
4.619892120361328,
-11.662758827209473,
5.371516704559326,
-43.43769073486328,
12.070128440... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
-1.0386079549789429,
-0.5446860194206238,
-0.09922400116920471,
-2.0702149868011475,
-0.8137940168380737,
0.7871969938278198,
-0.43310999870300293,
0.8209059834480286,
-0.2868730127811432,
-1.1527479887008667,
2.005286931991577,
-0.20971199870109558,
1.0076320171356201,
0.8639289736747742,... | [
-433903.84375
] | [
-53.99188995361328,
-21.890939712524414,
25.71923065185547,
19.53227424621582,
31.573040008544922,
-10.719498634338379,
-41.97598648071289,
17.395814895629883,
31.638418197631836,
48.289276123046875,
-7.803601264953613,
21.246164321899414,
30.09892463684082,
-0.173017218708992,
-39.48587... |
[H:6][C:2]1=[C:1]([C:5]([C@:4]2([C@@:3]1([S:12]2)[H:7])[H:8])([H:9])[H:10])[F:11] | [
1.2188140153884888,
0.1784520000219345,
0.061980001628398895,
0.5420600175857544,
1.3288400173187256,
0.24523599445819855,
-0.8161050081253052,
0.8748250007629395,
0.6176239848136902,
-0.7633000016212463,
-0.6495950222015381,
0.6104249954223633,
0.5974569916725159,
-1.1680480241775513,
0... | [
-433892.4375
] | [
34.50053787231445,
-36.523738861083984,
-32.47376251220703,
12.934073448181152,
-95.75894165039062,
5.194545745849609,
-49.628204345703125,
-5.341198921203613,
23.70506477355957,
0.5184136629104614,
-70.77265167236328,
153.63314819335938,
87.78746795654297,
12.880879402160645,
-38.040073... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
1.1791059970855713,
-0.37216898798942566,
-0.039250001311302185,
2.290884017944336,
-0.6610170006752014,
-0.7462890148162842,
0.3233329951763153,
0.7707290053367615,
0.16207100450992584,
0.7585110068321228,
2.0571300983428955,
0.01962300017476082,
-1.1740230321884155,
0.57819002866745,
0... | [
-433913.125
] | [
45.64850616455078,
-12.527827262878418,
10.382893562316895,
-41.96514129638672,
12.689714431762695,
-13.273555755615234,
-23.812339782714844,
68.61197662353516,
-26.825101852416992,
8.037787437438965,
-81.47127532958984,
7.539306640625,
3.735912561416626,
10.698441505432129,
0.6524707674... |
[H:9][C:4]1=[C:5]([S:12][C:2](=[C:1]([H:6])[F:11])[C:3]1([H:7])[H:8])[H:10] | [
-1.740859031677246,
-0.6120839715003967,
-0.09920799732208252,
-0.5105220079421997,
-0.1850219964981079,
-0.1698099970817566,
-0.15619400143623352,
1.277235984802246,
-0.041753001511096954,
1.3549820184707642,
1.2580430507659912,
-0.014639000408351421,
2.084073066711426,
0.2145660072565078... | [
-433902.25
] | [
-57.628273010253906,
-81.66387939453125,
56.69779968261719,
45.82585144042969,
8.09531307220459,
6.043723106384277,
49.951568603515625,
4.163022994995117,
29.27000617980957,
20.650930404663086,
64.31861877441406,
28.747011184692383,
-39.969398498535156,
-70.1229248046875,
-23.96814155578... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
-1.154600977897644,
-0.4497160017490387,
0.03978399932384491,
-2.5321359634399414,
-0.4874669909477234,
0.6443210244178772,
-0.20877400040626526,
0.6833509802818298,
-0.010054999962449074,
-0.8635709881782532,
1.868067979812622,
-0.3848640024662018,
1.1991920471191406,
0.8044779896736145,
... | [
-433872.15625
] | [
-139.5052032470703,
-27.479843139648438,
62.799156188964844,
168.57554626464844,
111.7977066040039,
21.4527587890625,
-92.21337127685547,
96.57125854492188,
-20.916658401489258,
39.09772491455078,
-14.547012329101562,
-19.61893653869629,
37.72222137451172,
7.9480366706848145,
26.30552673... |
[H:6][C:2]1=[C:1]([C:5]([C@:4]2([C@@:3]1([S:12]2)[H:7])[H:8])([H:9])[H:10])[F:11] | [
-1.3323400020599365,
-0.08398299664258957,
-0.0023819999769330025,
-0.5929089784622192,
-1.182847023010254,
0.3072130084037781,
0.7479060292243958,
-0.7150769829750061,
0.7024710178375244,
0.7410899996757507,
0.7871659994125366,
0.6144800186157227,
-0.6169800162315369,
1.2303630113601685,
... | [
-433942.0625
] | [
44.06168746948242,
-23.137380599975586,
18.429012298583984,
-37.47079849243164,
28.914108276367188,
-12.305879592895508,
6.142325401306152,
10.923215866088867,
9.61163330078125,
26.153060913085938,
-0.6231916546821594,
6.59868860244751,
-3.2715914249420166,
-0.21832506358623505,
14.86547... |
[H:10][C:5]#[C:4][C@:2]([H:8])([C:3](=[S:12])[H:9])[C:1]([H:6])([H:7])[F:11] | [
-0.8186799883842468,
1.5118110179901123,
0.12177299708127975,
-0.5109379887580872,
0.04476900026202202,
-0.33321401476860046,
0.6540889739990234,
-0.5115389823913574,
0.5123710036277771,
-1.7013009786605835,
-0.7664549946784973,
-0.15301500260829926,
-2.6899430751800537,
-1.448794960975647... | [
-433903.59375
] | [
23.730144500732422,
-12.00664234161377,
-14.914892196655273,
14.145524024963379,
17.896718978881836,
-8.308382987976074,
5.178938388824463,
15.400117874145508,
-18.568687438964844,
-38.970191955566406,
-27.282337188720703,
7.796825408935547,
25.50836181640625,
23.222253799438477,
-6.1468... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
-1.1105619668960571,
-0.4652850031852722,
-0.024449000135064125,
-2.0694680213928223,
-0.747730016708374,
0.8404189944267273,
-0.3530550003051758,
0.8151710033416748,
-0.10252799838781357,
-1.006777048110962,
1.9885449409484863,
-0.1959490031003952,
1.106747031211853,
0.8093709945678711,
... | [
-433926.125
] | [
0.5243297219276428,
5.21892786026001,
7.137098789215088,
-3.0030300617218018,
6.121264934539795,
4.512875556945801,
-12.97140121459961,
5.1704487800598145,
-3.4917497634887695,
-1.5363627672195435,
-16.605854034423828,
2.3424010276794434,
18.611534118652344,
8.294973373413086,
-1.4349418... |
[H+:9].[H:10][C:5]#[C:4][C@:2]([H:8])([C-:3]=[S:12])[C:1]([H:6])([H:7])[F:11] | [
-0.3648949861526489,
1.7083100080490112,
0.33658498525619507,
-0.4988119900226593,
0.2792919874191284,
-0.40396299958229065,
0.32093700766563416,
-0.5595160126686096,
0.4064509868621826,
-1.7904540300369263,
-0.41152501106262207,
-0.32579201459884644,
-2.742928981781006,
-1.002895951271057... | [
-433859.5625
] | [
43.114437103271484,
-82.2582015991211,
37.2198600769043,
-60.63462829589844,
47.808502197265625,
19.925975799560547,
30.607688903808594,
-134.82894897460938,
42.086647033691406,
5.462319850921631,
29.851299285888672,
7.599287986755371,
-66.44208526611328,
-41.59600830078125,
-20.33899307... |
[H:9][C:4]1=[C:5]([S:12][C:2](=[C:1]([H:6])[F:11])[C:3]1([H:7])[H:8])[H:10] | [
-1.7480180263519287,
-0.44044700264930725,
0.1647610068321228,
-0.40161800384521484,
-0.1481419950723648,
0.005991999991238117,
0.15812000632286072,
1.3260890245437622,
-0.07717999815940857,
1.53445303440094,
1.3218400478363037,
0.043375998735427856,
2.038119077682495,
0.08692800253629684,... | [
-433906.09375
] | [
22.68545913696289,
-61.883670806884766,
25.55120277404785,
-86.68507385253906,
63.60134506225586,
-4.073294162750244,
-150.33567810058594,
26.565895080566406,
-15.424072265625,
67.8215560913086,
-23.63821792602539,
-27.478538513183594,
1.8224468231201172,
22.99474334716797,
2.04384446144... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
-1.1633720397949219,
-0.32801899313926697,
0.047933001071214676,
-1.5804580450057983,
-1.0621180534362793,
1.0683499574661255,
-0.2657899856567383,
0.8344900012016296,
0.03888599947094917,
-0.7353640198707581,
2.0731210708618164,
0.12839999794960022,
1.180379033088684,
0.6434000134468079,
... | [
-433917.3125
] | [
-1.3393077850341797,
-25.719970703125,
14.090652465820312,
-5.960616111755371,
1.1793298721313477,
-0.49303948879241943,
-1.6509629487991333,
-2.465970516204834,
-6.377231597900391,
-58.79711151123047,
2.594064235687256,
15.120857238769531,
-9.51920223236084,
77.79589080810547,
-6.367458... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
-1.1340199708938599,
-0.3653460144996643,
-0.0026459998916834593,
-1.7745319604873657,
-0.6946849822998047,
1.2208629846572876,
-0.21670900285243988,
0.8064240217208862,
-0.0656369999051094,
-0.8290309906005859,
2.078610897064209,
-0.1704549938440323,
1.2536280155181885,
0.7175779938697815... | [
-433873.71875
] | [
-56.16578674316406,
-49.517337799072266,
76.53230285644531,
75.5807113647461,
119.71223449707031,
-33.48851776123047,
-32.20759582519531,
82.6715087890625,
-31.960126876831055,
58.91148376464844,
-16.80790138244629,
-32.2349853515625,
-7.928110122680664,
8.930583953857422,
29.10206031799... |
[H:6][C:2]1=[C:1]([C:5]([C@:4]2([C@@:3]1([S:12]2)[H:7])[H:8])([H:9])[H:10])[F:11] | [
1.2885099649429321,
-0.051461998373270035,
-0.1604750007390976,
0.7933629751205444,
1.1321500539779663,
0.09141799807548523,
-0.5785999894142151,
0.8339669704437256,
0.5823169946670532,
-0.7647749781608582,
-0.5231310129165649,
0.8596720099449158,
0.3533729910850525,
-1.2146120071411133,
... | [
-433902.5
] | [
79.95057678222656,
18.601743698120117,
3.355609178543091,
-35.729434967041016,
37.338226318359375,
19.107690811157227,
-5.184311389923096,
39.128990173339844,
-24.919172286987305,
-53.842620849609375,
-17.199054718017578,
-64.71050262451172,
77.51206970214844,
-50.37664031982422,
-51.941... |
[H:8]/[C:3](=[C:4](\[H:9])/[C:5](=[S:12])[H:10])/[C:2](=[C:1](\[H:6])/[F:11])/[H:7] | [
1.8416179418563843,
-0.4869630038738251,
-0.28242799639701843,
1.7698990106582642,
0.7090100049972534,
0.2903729975223541,
0.6264809966087341,
1.570505976676941,
-0.09292499721050262,
-0.683106005191803,
1.228708028793335,
-0.1612740010023117,
-1.2375370264053345,
-0.04712799936532974,
0... | [
-433923.84375
] | [
9.07541561126709,
-0.5851149559020996,
-4.602109909057617,
-31.285097122192383,
-9.603790283203125,
-10.184671401977539,
2.8279199600219727,
-6.274393558502197,
13.267120361328125,
8.172680854797363,
6.335738658905029,
9.228482246398926,
24.09402847290039,
16.994626998901367,
-11.9973440... |
[H:7][C:3](=[C:2]([H:6])[C:1](=[C:4]([H:9])[C:5](=[S:12])[H:10])[F:11])[H:8] | [
0.7802649736404419,
0.3815000057220459,
0.23221300542354584,
2.2124290466308594,
0.31014901399612427,
0.08476600050926208,
2.952017068862915,
-0.7512999773025513,
-0.17859700322151184,
0.10030300170183182,
-0.7075930237770081,
0.30915001034736633,
-1.3669209480285645,
-1.0254360437393188,
... | [
-433891.59375
] | [
72.4034423828125,
-37.3568115234375,
-12.383124351501465,
68.66682434082031,
65.8821792602539,
-8.946958541870117,
48.29112243652344,
25.75372886657715,
-5.710901260375977,
-102.50064086914062,
-120.84054565429688,
7.842648983001709,
43.56304931640625,
-24.25735855102539,
-19.35639953613... |
[H:9][C:5](=[C:4]([H:8])[C:3](=[S:12])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:10] | [
-1.242406964302063,
-0.21879799664020538,
0.035489000380039215,
-2.2717270851135254,
0.5812810063362122,
0.006227999925613403,
0.22857099771499634,
0.09865199774503708,
-0.021696999669075012,
1.0897530317306519,
-1.1004019975662231,
0.005365999881178141,
2.412010908126831,
-1.0596499443054... | [
-433922.4375
] | [
28.982311248779297,
-21.1282901763916,
-12.312113761901855,
-12.925084114074707,
12.755647659301758,
6.295429229736328,
-18.41362190246582,
0.8679759502410889,
11.443134307861328,
-12.650816917419434,
-6.469815731048584,
12.981913566589355,
36.2779541015625,
10.378864288330078,
-6.184937... |
[H:7][C:2]1=[C:3]([C:4]([C:5](=[S:12])[C@:1]1([H:6])[F:11])([H:9])[H:10])[H:8] | [
0.48176100850105286,
0.8095070123672485,
0.35482698678970337,
1.8619040250778198,
0.4210579991340637,
-0.0018080000299960375,
1.9302040338516235,
-0.8916940093040466,
-0.13252100348472595,
0.5075849890708923,
-1.5162899494171143,
-0.04426800087094307,
-0.4047270119190216,
-0.34538400173187... | [
-433936.625
] | [
-21.58351707458496,
59.081851959228516,
19.97319793701172,
30.809062957763672,
9.173090934753418,
-3.725780963897705,
-16.48137664794922,
-26.325061798095703,
-8.838351249694824,
9.595830917358398,
-6.456913948059082,
-13.75109577178955,
-17.839582443237305,
-12.054919242858887,
-10.2685... |
[H:9][C:5](=[C:4]([H:8])[C:3](=[S:12])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:10] | [
-1.2314180135726929,
-0.1305219978094101,
0.058701999485492706,
-2.250091075897217,
0.654075026512146,
0.1292019933462143,
0.26208001375198364,
-0.024253999814391136,
0.08348099887371063,
1.0605920553207397,
-1.1036139726638794,
0.1172809973359108,
2.394437074661255,
-1.0057679414749146,
... | [
-433873.5
] | [
39.28386688232422,
-33.92734146118164,
-8.201712608337402,
-74.50506591796875,
100.44496154785156,
6.6242570877075195,
-84.65058898925781,
134.06871032714844,
-26.321311950683594,
44.97880935668945,
-97.25777435302734,
60.86750411987305,
43.1549072265625,
-103.44461822509766,
32.31407928... |
[H:10][C:5]#[C:4][C:3](=[C:2]([C:1]([H:7])([H:8])[S:12][H:6])[F:11])[H:9] | [
1.226138949394226,
-0.6736869812011719,
-0.5371819734573364,
-0.16875199973583221,
-0.00305499997921288,
-0.5248540043830872,
-1.3291239738464355,
-0.821645975112915,
-0.5356069803237915,
-2.4597389698028564,
-0.33729100227355957,
0.1993740051984787,
-3.4402549266815186,
0.2420299947261810... | [
-433851.375
] | [
29.555490493774414,
-42.373538970947266,
-20.333293914794922,
-16.225727081298828,
-46.00532531738281,
-45.60284423828125,
91.68301391601562,
0.8941790461540222,
66.76521301269531,
-131.6427001953125,
73.47191619873047,
47.67826461791992,
180.1810760498047,
-99.68929290771484,
-101.37539... |
[H:7][C:3](=[C:2]([H:6])/[C:1](=[C:4](\[H:9])/[C:5](=[S:12])[H:10])/[F:11])[H:8] | [
0.7084429860115051,
-0.254815012216568,
-0.2307939976453781,
2.2314019203186035,
-0.33059000968933105,
-0.3078959882259369,
2.998194932937622,
0.4990130066871643,
0.5101680159568787,
0.035617001354694366,
0.9380509853363037,
-0.3949410021305084,
-1.3193249702453613,
1.2124550342559814,
-... | [
-433874.21875
] | [
-4.407453536987305,
-8.707412719726562,
-6.620124816894531,
1.8650035858154297,
-26.196754455566406,
14.36853313446045,
-153.9429168701172,
1.323446273803711,
-16.39561653137207,
16.896087646484375,
-47.11186218261719,
-0.8562410473823547,
-71.52643585205078,
-110.13365173339844,
58.7596... |
[H:10][C:5]#[C:4][C@:2]([H:8])([C:3](=[S:12])[H:9])[C:1]([H:6])([H:7])[F:11] | [
-1.1891510486602783,
1.0478609800338745,
0.43004900217056274,
-0.36773601174354553,
-0.06960099935531616,
-0.22986699640750885,
0.9288169741630554,
-0.44804200530052185,
0.3991970121860504,
-1.566769003868103,
-1.0012439489364624,
-0.24142099916934967,
-2.620850086212158,
-1.65317201614379... | [
-433835.21875
] | [
43.46360778808594,
20.59241485595703,
9.262598991394043,
-44.6966667175293,
12.120542526245117,
-116.95760345458984,
15.297295570373535,
-35.325828552246094,
27.224445343017578,
-36.749114990234375,
-69.58287048339844,
28.649274826049805,
140.41397094726562,
105.49854278564453,
-17.61927... |
[H:10][C:5]#[C:4][C@:2]([H:8])([C:3](=[S:12])[H:9])[C:1]([H:6])([H:7])[F:11] | [
-1.2130539417266846,
1.2937159538269043,
0.3087320029735565,
-0.5107769966125488,
0.029867000877857208,
-0.19820299744606018,
0.7763350009918213,
-0.2506380081176758,
0.4974130094051361,
-1.3123849630355835,
-1.153633952140808,
-0.10802000015974045,
-1.9932760000228882,
-2.1669650077819824... | [
-433901.65625
] | [
14.469538688659668,
-16.410024642944336,
-1.1612117290496826,
2.901060104370117,
15.95801830291748,
-25.649871826171875,
13.773996353149414,
-8.515213966369629,
25.50288963317871,
-50.985923767089844,
-63.92274475097656,
2.4861342906951904,
21.507061004638672,
22.238597869873047,
6.06479... |
[H:9][C:4]1=[C:5]([S:12]/[C:2](=[C:1](\[H:6])/[F:11])/[C:3]1([H:7])[H:8])[H:10] | [
1.713547945022583,
-0.5963220000267029,
0.004168999847024679,
0.46006500720977783,
-0.14508500695228577,
-0.007792000193148851,
0.08216000348329544,
1.3159940242767334,
0.0006210000137798488,
-1.4268829822540283,
1.3624520301818848,
0.004770999774336815,
-2.031485080718994,
0.1816859990358... | [
-433942.59375
] | [
-13.170648574829102,
-19.490379333496094,
-0.3430449962615967,
11.600740432739258,
-11.986807823181152,
2.9559555053710938,
-3.503432273864746,
-0.6445174217224121,
-5.277773857116699,
14.822998046875,
-18.92915153503418,
-3.765753746032715,
-9.9266939163208,
-2.3924355506896973,
-1.7828... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
1.1010249853134155,
-0.46112701296806335,
-0.015123000368475914,
2.2668349742889404,
-0.6757209897041321,
-0.6337130069732666,
0.29374000430107117,
0.8547899723052979,
0.04037399962544441,
0.8349159955978394,
2.075392007827759,
0.13347600400447845,
-1.1457749605178833,
0.7535039782524109,
... | [
-433918.125
] | [
16.770780563354492,
44.37744903564453,
-8.567899703979492,
-25.25027847290039,
-29.91628646850586,
15.200298309326172,
34.702369689941406,
-27.246191024780273,
12.817329406738281,
17.61117935180664,
17.024045944213867,
-5.055061340332031,
4.701090335845947,
2.638296365737915,
-5.71290254... |
[H:9][C:5](=[C:4]([H:8])[C:3](=[C:1]([C:2](=[S:12])[H:6])[F:11])[H:7])[H:10] | [
0.009863999672234058,
0.8838379979133606,
0.05211799964308739,
-0.6933479905128479,
-0.4569520056247711,
0.3142069876194,
1.3817369937896729,
0.8930559754371643,
0.02613000012934208,
2.5118319988250732,
-0.10697399824857712,
0.19504499435424805,
2.4429450035095215,
-1.3666729927062988,
-... | [
-433888.59375
] | [
-29.40650749206543,
-53.61086654663086,
-5.6612935066223145,
-17.96428871154785,
34.15774154663086,
-13.182394027709961,
-17.176488876342773,
86.71034240722656,
28.684932708740234,
13.619869232177734,
23.20108985900879,
-16.91434669494629,
-87.28382110595703,
86.66609954833984,
-4.919217... |
[H:10][C:5]#[C:4]/[C:3](=[C:2](/[C:1]([H:7])([H:8])[S:12][H:6])\[F:11])/[H:9] | [
-1.2797670364379883,
-0.08277300000190735,
0.8647459745407104,
0.11156299710273743,
0.06659799814224243,
0.39792400598526,
1.0855929851531982,
-0.7644240260124207,
0.2727549970149994,
2.4484949111938477,
-0.3260999917984009,
-0.10463500022888184,
3.571686029434204,
-0.07069599628448486,
... | [
-433908.0625
] | [
-7.829452037811279,
-23.47852897644043,
-5.661386966705322,
-40.036869049072266,
36.04227828979492,
14.853409767150879,
83.70682525634766,
-15.443041801452637,
-5.581435680389404,
-23.91645622253418,
-13.271376609802246,
-1.2408146858215332,
2.161158800125122,
-3.7897536754608154,
-0.668... |
[H:8][C:3](=[C:4]([H:9])[C:5](=[S:12])[H:10])/[C:2](=[C:1](\[H:6])/[F:11])/[H:7] | [
1.7992579936981201,
-0.5887399911880493,
-0.08250900357961655,
1.7463229894638062,
0.7185009717941284,
0.2490050047636032,
0.6324840188026428,
1.6429280042648315,
0.024152999743819237,
-0.6618049740791321,
1.0322149991989136,
-0.40439900755882263,
-1.1131490468978882,
-0.21762299537658691,... | [
-433852.5
] | [
36.456817626953125,
31.212602615356445,
13.681436538696289,
57.2033576965332,
45.267982482910156,
-34.54533386230469,
-60.74973678588867,
-26.986515045166016,
30.838817596435547,
57.5765495300293,
174.55902099609375,
38.96377944946289,
-50.089088439941406,
-34.5690803527832,
73.648773193... |
[H:9][C:5](=[C:4]([H:8])[C:3](=[C:1]([C:2](=[S:12])[H:6])[F:11])[H:7])[H:10] | [
0.03764599934220314,
0.7310180068016052,
0.09258200228214264,
-0.6267920136451721,
-0.5173149704933167,
0.43644800782203674,
1.363623023033142,
0.9029300212860107,
0.05285999923944473,
2.382183074951172,
-0.09095600247383118,
0.18877799808979034,
2.196018934249878,
-1.2913589477539062,
-... | [
-433903.15625
] | [
40.67467498779297,
-52.95859146118164,
8.377690315246582,
-0.0017123256111517549,
2.2191503047943115,
5.3568267822265625,
-7.953049182891846,
30.03477668762207,
18.668962478637695,
-14.901813507080078,
-40.199562072753906,
-22.4012508392334,
-59.4435920715332,
-64.84609985351562,
-41.028... |
[H+:9].[H:10][C:5]#[C:4][C@:2]([H:8])([C-:3]=[S:12])[C:1]([H:6])([H:7])[F:11] | [
-1.1423200368881226,
1.2343260049819946,
-0.04902299866080284,
-0.4898810088634491,
-0.1830510050058365,
-0.32341599464416504,
0.8896560072898865,
0.10472200065851212,
0.5907639861106873,
-1.5400069952011108,
-0.9293839931488037,
0.08697400242090225,
-2.45762300491333,
-1.7720730304718018,... | [
-433790.75
] | [
6.817784309387207,
61.856910705566406,
52.387603759765625,
48.975032806396484,
151.09034729003906,
16.026329040527344,
60.148380279541016,
-39.504783630371094,
-33.997413635253906,
-124.41143798828125,
-166.6361846923828,
19.983139038085938,
74.19864654541016,
77.51898956298828,
9.361119... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
1.0062270164489746,
-0.5488730072975159,
0.032326001673936844,
1.9244999885559082,
-0.9735440015792847,
-0.8158789873123169,
0.4211919903755188,
0.911300003528595,
0.045444000512361526,
1.2308030128479004,
1.9884459972381592,
0.2567009925842285,
-0.9777380228042603,
0.8318899869918823,
-... | [
-433892.65625
] | [
19.712482452392578,
18.572927474975586,
-10.893865585327148,
-3.614025592803955,
-80.32011413574219,
47.832054138183594,
77.08203887939453,
-55.25731658935547,
26.25751495361328,
-27.483848571777344,
31.655357360839844,
-20.476171493530273,
-93.08224487304688,
120.0650634765625,
-19.5871... |
[H+:10].[H:9]/[C-:5]=[C:4](/[H:8])\[C:3](=[S:12])[C:1](=[C:2]([H:6])[H:7])[F:11] | [
-1.1391719579696655,
-0.35036700963974,
-0.18493300676345825,
-2.099123954772949,
0.598101019859314,
-0.33123400807380676,
0.23384399712085724,
0.05675800144672394,
-0.19242000579833984,
1.1622049808502197,
-1.183508038520813,
-0.26254400610923767,
2.4291670322418213,
-0.9711909890174866,
... | [
-433863.15625
] | [
-115.47025299072266,
0.5060645341873169,
51.38236999511719,
-37.24327850341797,
-41.29872512817383,
-21.80615234375,
31.971446990966797,
-22.84062957763672,
45.39790344238281,
8.604385375976562,
75.30323791503906,
13.463991165161133,
109.03132629394531,
32.29717254638672,
-49.96562957763... |
[H:10][C:5]#[C:4][C:3](=[C:2]([C:1]([H:7])([H:8])[S:12][H:6])[F:11])[H:9] | [
-1.2531529664993286,
-0.6492630243301392,
0.651868999004364,
0.10857900232076645,
-0.04663199931383133,
0.512677013874054,
1.2431069612503052,
-0.6944119930267334,
0.30120301246643066,
2.4657399654388428,
-0.2405489981174469,
-0.20307500660419464,
3.517375946044922,
0.12429100275039673,
... | [
-433905.90625
] | [
-2.0245096683502197,
-16.25634765625,
0.833981990814209,
-14.219457626342773,
10.88049602508545,
16.942148208618164,
-12.575193405151367,
-10.908843994140625,
-3.26118803024292,
24.124032974243164,
23.66731834411621,
-2.0095953941345215,
21.707229614257812,
-0.6326295733451843,
7.9494013... |
[H:9][C:4]1=[C:5]([S:12]/[C:2](=[C:1](\[H:6])/[F:11])/[C:3]1([H:7])[H:8])[H:10] | [
1.7086639404296875,
-0.5549560189247131,
-0.013315999880433083,
0.5120739936828613,
-0.07533399760723114,
0.0533749982714653,
0.01723800040781498,
1.4297380447387695,
0.06792200356721878,
-1.4966479539871216,
1.3087049722671509,
0.03027700074017048,
-2.032313108444214,
0.09710299968719482,... | [
-433923.5
] | [
39.447410583496094,
-49.68889236450195,
-12.325227737426758,
-72.89653778076172,
42.91204833984375,
8.595166206359863,
-0.654228150844574,
-23.269269943237305,
59.164398193359375,
9.869267463684082,
-14.667551040649414,
-42.6621208190918,
17.880592346191406,
38.187400817871094,
33.291442... |
[H:6][C:2]1=[C:1]([C:5]([C@:4]2([C@@:3]1([S:12]2)[H:7])[H:8])([H:9])[H:10])[F:11] | [
-1.3325250148773193,
-0.11067499965429306,
-0.010735999792814255,
-0.5656160116195679,
-1.1687439680099487,
0.30987098813056946,
0.7918630242347717,
-0.652633011341095,
0.710096001625061,
0.7826849818229675,
0.8181260228157043,
0.5616689920425415,
-0.6696360111236572,
1.2099889516830444,
... | [
-433941.40625
] | [
53.3132438659668,
-22.591205596923828,
18.596202850341797,
-2.331446409225464,
48.20978927612305,
3.914947748184204,
-20.56840705871582,
-18.846485137939453,
26.850540161132812,
-21.330503463745117,
10.201676368713379,
-13.846582412719727,
15.737711906433105,
7.9378767013549805,
25.92597... |
[H:7][C:2]1=[C:3]([C:4]([C:5](=[S:12])[C@:1]1([H:6])[F:11])([H:9])[H:10])[H:8] | [
0.49695301055908203,
0.8563759922981262,
0.38731199502944946,
1.883286952972412,
0.3100700080394745,
-0.1931779980659485,
1.8056950569152832,
-1.0120199918746948,
-0.15209199488162994,
0.393653005361557,
-1.5474560260772705,
0.13391299545764923,
-0.42688700556755066,
-0.2697800099849701,
... | [
-433932.84375
] | [
34.83619689941406,
-14.759489059448242,
-35.14868927001953,
-35.95449447631836,
10.590885162353516,
31.32306671142578,
1.2756339311599731,
-21.486936569213867,
21.746845245361328,
16.23353385925293,
28.222461700439453,
-17.221982955932617,
14.555054664611816,
-30.158639907836914,
13.0672... |
[H:10][C:5]#[C:4][C:3](=[C:2]([C:1]([H:7])([H:8])[S:12][H:6])[F:11])[H:9] | [
-1.215000033378601,
-0.47636300325393677,
0.7020930051803589,
0.12541699409484863,
0.16732099652290344,
0.37458598613739014,
1.0315760374069214,
-0.7103570103645325,
-0.06594700366258621,
2.377108097076416,
-0.34929001331329346,
-0.27974799275398254,
3.6888179779052734,
-0.0333970002830028... | [
-433833.46875
] | [
46.61677169799805,
-28.332794189453125,
113.25891876220703,
-30.888277053833008,
-25.009336471557617,
-35.44316101074219,
27.59991455078125,
26.164827346801758,
-2.6131203174591064,
252.62660217285156,
58.64672088623047,
24.023561477661133,
-119.27381896972656,
-64.00288391113281,
-11.66... |
[H:10][C:5]#[C:4]/[C:3](=[C:2](/[C:1]([H:7])([H:8])[S:12][H:6])\[F:11])/[H:9] | [
-1.243474006652832,
-0.447613000869751,
0.7425400018692017,
0.13527899980545044,
-0.00039900001138448715,
0.3853920102119446,
1.1918729543685913,
-0.7798110246658325,
0.11489599943161011,
2.544869899749756,
-0.35750100016593933,
-0.18705600500106812,
3.6239631175994873,
0.11600899696350098... | [
-433909.4375
] | [
-0.23639342188835144,
-45.463111877441406,
-0.9856271743774414,
0.4541303217411041,
-18.054960250854492,
2.87496018409729,
16.180580139160156,
10.741352081298828,
4.953131675720215,
-7.1601948738098145,
22.397851943969727,
-3.7889602184295654,
-1.9584628343582153,
-8.19006633758545,
7.95... |
[H:10][C:5]#[C:4]/[C:3](=[C:2](/[C:1]([H:7])([H:8])[S:12][H:6])\[F:11])/[H:9] | [
-1.263551950454712,
-0.02216700091958046,
0.8241659998893738,
0.15640699863433838,
0.216048002243042,
0.3914879858493805,
1.1763050556182861,
-0.6483799815177917,
0.46926501393318176,
2.491689920425415,
-0.32826900482177734,
0.05384400114417076,
3.527229070663452,
-0.24129800498485565,
-... | [
-433904.1875
] | [
5.310586929321289,
14.33440113067627,
23.4987850189209,
-11.795907020568848,
-8.163619041442871,
4.79144287109375,
-8.929275512695312,
18.542591094970703,
8.70080852508545,
44.41389465332031,
-2.5942468643188477,
-46.691932678222656,
-10.258681297302246,
-6.0452775955200195,
21.276126861... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
1.1566230058670044,
-0.4117240011692047,
-0.011493000201880932,
1.8800530433654785,
-0.8373270034790039,
-1.003965973854065,
0.3111500144004822,
0.8321009874343872,
0.10803399980068207,
0.8831120133399963,
2.0313239097595215,
0.033743999898433685,
-1.1499979496002197,
0.7467569708824158,
... | [
-433921.90625
] | [
-39.34186935424805,
19.782052993774414,
38.97526550292969,
19.179351806640625,
-6.918138027191162,
-11.228483200073242,
21.364091873168945,
-18.689302444458008,
-17.810739517211914,
-32.269615173339844,
29.758161544799805,
7.800827503204346,
-16.801355361938477,
-20.466236114501953,
-15.... |
[H:7][C:2]1=[C:3]([C:4]([C:5](=[S:12])[C@:1]1([H:6])[F:11])([H:9])[H:10])[H:8] | [
0.47220298647880554,
0.8475300073623657,
0.35591399669647217,
1.8790240287780762,
0.33084699511528015,
0.1401820033788681,
1.8366800546646118,
-0.9912779927253723,
-0.041464000940322876,
0.4680269956588745,
-1.508239984512329,
-0.19172599911689758,
-0.44888800382614136,
-0.3047069907188415... | [
-433938.3125
] | [
6.605016231536865,
18.226863861083984,
-4.322922229766846,
0.8081785440444946,
-11.658788681030273,
-4.065029144287109,
17.00935173034668,
16.856735229492188,
3.5909957885742188,
-15.233240127563477,
2.210423707962036,
-22.578853607177734,
4.534694671630859,
-14.191537857055664,
25.83813... |
[H:10][C:5]#[C:4]/[C:3](=[C:2](/[C:1]([H:7])([H:8])[S:12][H:6])\[F:11])/[H:9] | [
-1.2250640392303467,
-0.32336199283599854,
0.8109729886054993,
0.07757700234651566,
0.24756799638271332,
0.28312399983406067,
1.1135050058364868,
-0.5758939981460571,
0.09516400098800659,
2.4117510318756104,
-0.2336840033531189,
-0.16193999350070953,
3.7105588912963867,
-0.2913820147514343... | [
-433858.03125
] | [
8.012433052062988,
79.40897369384766,
-1.8094419240951538,
5.185242176055908,
-23.295284271240234,
14.060632705688477,
-63.360015869140625,
-39.02301788330078,
47.58443069458008,
237.17861938476562,
-11.352618217468262,
-35.38634490966797,
-106.07931518554688,
5.726533889770508,
47.73071... |
[H:10][C:5]#[C:4][C@:2]([H:8])([C:3](=[S:12])[H:9])[C:1]([H:6])([H:7])[F:11] | [
-0.8815950155258179,
1.4689470529556274,
0.08922400325536728,
-0.4248420000076294,
-0.03348800167441368,
-0.35978901386260986,
0.6267489790916443,
-0.7470319867134094,
0.5303570032119751,
-1.6025630235671997,
-0.85629802942276,
-0.48263201117515564,
-2.7641971111297607,
-1.2318120002746582... | [
-433844.78125
] | [
-59.62836456298828,
-61.70323944091797,
25.80082893371582,
12.075043678283691,
41.3593635559082,
-27.02052879333496,
-13.450733184814453,
-22.85175895690918,
-14.073519706726074,
-212.75059509277344,
-61.193321228027344,
120.65086364746094,
213.48419189453125,
66.18003845214844,
-114.076... |
[H:9][C:5](=[C:4]([H:8])[C:3](=[S:12])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:10] | [
-1.2300900220870972,
-0.2017890065908432,
0.039037998765707016,
-2.4179670810699463,
0.5146269798278809,
0.18046900629997253,
0.2298790067434311,
0.16823700070381165,
-0.0779070034623146,
0.9805309772491455,
-1.037835955619812,
0.2880469858646393,
2.3973240852355957,
-0.9811959862709045,
... | [
-433877.46875
] | [
-75.58848571777344,
22.70372200012207,
-41.56432342529297,
129.64602661132812,
37.769344329833984,
9.459226608276367,
-93.00792694091797,
-139.5926513671875,
49.696311950683594,
113.62554168701172,
-1.682639718055725,
-28.4288330078125,
-51.663169860839844,
-54.158470153808594,
36.142562... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
-1.137930989265442,
-0.5559080243110657,
-0.027689000591635704,
-1.977167010307312,
-0.6275150179862976,
0.9883819818496704,
-0.30979999899864197,
0.7395200133323669,
-0.2527959942817688,
-0.9841859936714172,
1.9781990051269531,
-0.17918400466442108,
1.034397006034851,
0.7248799800872803,
... | [
-433882.84375
] | [
30.402935028076172,
101.3170166015625,
24.645606994628906,
32.215946197509766,
56.79756164550781,
22.2978458404541,
-128.42379760742188,
43.14948654174805,
22.328088760375977,
16.642621994018555,
8.153738975524902,
-19.502500534057617,
153.90052795410156,
55.49505615234375,
28.2458305358... |
[H:8]/[C:3](=[C:4](\[H:9])/[C:5](=[S:12])[H:10])/[C:2](=[C:1](\[H:6])/[F:11])/[H:7] | [
-1.9922020435333252,
-0.4069899916648865,
0.25049498677253723,
-1.815332055091858,
0.7861629724502563,
-0.42152100801467896,
-0.6329050064086914,
1.547842025756836,
0.10010600090026855,
0.6260520219802856,
1.0512839555740356,
0.17648200690746307,
1.2371859550476074,
-0.1418139934539795,
... | [
-433911.34375
] | [
14.463150978088379,
45.40016555786133,
-1.509160041809082,
-4.519883632659912,
-41.68601989746094,
38.95295715332031,
-11.952016830444336,
-0.09204224497079849,
-18.358200073242188,
12.043071746826172,
64.65772247314453,
35.07829284667969,
-21.03241539001465,
-95.30382537841797,
-15.6366... |
[H:6][C:2]1=[C:1]([C:5]([C@:4]2([C@@:3]1([S:12]2)[H:7])[H:8])([H:9])[H:10])[F:11] | [
-1.3501930236816406,
-0.08315999805927277,
-0.09212800115346909,
-0.6261600255966187,
-1.1667439937591553,
0.1308239996433258,
0.7408779859542847,
-0.761152982711792,
0.6714550256729126,
0.7173259854316711,
0.7290869951248169,
0.6625499725341797,
-0.606266975402832,
1.2057100534439087,
0... | [
-433940.9375
] | [
17.595056533813477,
1.479642629623413,
22.10237693786621,
12.248003005981445,
-26.483718872070312,
10.92399787902832,
-10.312808990478516,
7.450341701507568,
-12.623357772827148,
12.344184875488281,
-6.156360626220703,
-28.059865951538086,
-22.484092712402344,
13.660995483398438,
1.69703... |
[H:9][C:5](=[C:4]([H:8])[C:3](=[S:12])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:10] | [
-1.1667389869689941,
-0.3741750121116638,
-0.13905300199985504,
-2.347681999206543,
0.46019700169563293,
0.2647779881954193,
0.09748800098896027,
0.09365300089120865,
0.07898300141096115,
1.1950420141220093,
-0.8618940114974976,
0.2673870027065277,
2.6145761013031006,
-0.8842769861221313,
... | [
-433872.21875
] | [
-182.66653442382812,
45.25106430053711,
69.41962432861328,
77.39958190917969,
-147.76930236816406,
-75.64578247070312,
116.26129913330078,
37.828468322753906,
-22.444826126098633,
102.9394760131836,
-45.961910247802734,
-22.253129959106445,
-13.627422332763672,
74.51346588134766,
21.3513... |
[H:10][C:5]#[C:4][C@:2]([H:8])([C:3](=[S:12])[H:9])[C:1]([H:6])([H:7])[F:11] | [
-0.7767230272293091,
1.4273020029067993,
0.17054599523544312,
-0.512565016746521,
0.013023000210523605,
-0.3363249897956848,
0.6346880197525024,
-0.6288840174674988,
0.43636199831962585,
-1.768983006477356,
-0.7240819931030273,
-0.225723996758461,
-2.8142919540405273,
-1.2446160316467285,
... | [
-433902.25
] | [
-37.29555130004883,
3.1481640338897705,
-10.964938163757324,
1.488516092300415,
-7.224479675292969,
-15.051621437072754,
14.967521667480469,
-5.1160993576049805,
-28.77205467224121,
-0.204013392329216,
-4.478405952453613,
16.205659866333008,
-25.818689346313477,
-14.772233009338379,
-1.0... |
[H+:9].[H:10]/[C-:5]=[C:4](\[H:8])/[C:3](=[S:12])[C:1](=[C:2]([H:6])[H:7])[F:11] | [
1.2462300062179565,
-0.19642600417137146,
-0.07109399884939194,
2.360337018966675,
0.5309410095214844,
0.3084369897842407,
-0.20288200676441193,
0.0844229981303215,
-0.08117499947547913,
-1.0338159799575806,
-1.0859010219573975,
0.3279559910297394,
-2.401595115661621,
-1.1616530418395996,
... | [
-433861.125
] | [
57.888946533203125,
60.229896545410156,
29.37289810180664,
-83.8105697631836,
76.76115417480469,
-19.096355438232422,
-19.219377517700195,
28.45450210571289,
43.43991470336914,
-32.40924835205078,
-32.79935073852539,
-18.99676513671875,
35.611480712890625,
34.20695114135742,
-38.31432723... |
[H:9][C:5](=[C:4]([H:8])[C:3](=[S:12])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:10] | [
1.2508100271224976,
-0.2329770028591156,
-0.020157000049948692,
2.2456328868865967,
0.6454759836196899,
-0.014674000442028046,
-0.20563900470733643,
0.0705379992723465,
-0.03554200008511543,
-1.0466599464416504,
-1.1459300518035889,
0.0002770000137388706,
-2.393990993499756,
-0.99651098251... | [
-433923.9375
] | [
-1.2340768575668335,
21.683732986450195,
1.686435580253601,
-15.16504192352295,
23.645042419433594,
12.884952545166016,
16.470426559448242,
-9.617484092712402,
13.281950950622559,
-48.167686462402344,
23.887548446655273,
-4.903257369995117,
18.43630027770996,
-22.692363739013672,
1.25710... |
[H:10][C:5]#[C:4][C:3](=[C:2]([C:1]([H:7])([H:8])[S:12][H:6])[F:11])[H:9] | [
-1.1211010217666626,
-0.6468210220336914,
0.7409499883651733,
0.1754239946603775,
0.1060120016336441,
0.4339210093021393,
1.160567045211792,
-0.6195759773254395,
0.0308190006762743,
2.508991003036499,
-0.25106000900268555,
-0.23091399669647217,
3.7779550552368164,
-0.06857799738645554,
-... | [
-433876.28125
] | [
-42.461849212646484,
41.48661804199219,
13.93795108795166,
-75.15608978271484,
-21.20008659362793,
-25.462839126586914,
61.45497131347656,
-46.295997619628906,
-33.19808578491211,
158.6702880859375,
26.83652114868164,
-10.46074390411377,
-99.2072525024414,
6.267651081085205,
22.028085708... |
[H:8][C:3](=[C:4]([H:9])[C:5](=[S:12])[H:10])[C:2](=[C:1]([H:6])[F:11])[H:7] | [
1.7236380577087402,
-0.6124489903450012,
-0.22320200502872467,
1.6778219938278198,
0.8108770251274109,
-0.12031099945306778,
0.524058997631073,
1.8130069971084595,
0.08236599713563919,
-0.7483599781990051,
1.3065099716186523,
-0.04484099894762039,
-0.9871730208396912,
-0.11257900297641754,... | [
-433871.96875
] | [
-43.24253463745117,
30.351930618286133,
-15.972453117370605,
-35.726478576660156,
-72.81794738769531,
36.68545150756836,
-8.365147590637207,
-31.11206817626953,
-33.8991813659668,
73.40408325195312,
-27.70849609375,
-5.0986223220825195,
-113.31166076660156,
6.682575702667236,
23.11091995... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
1.0867849588394165,
-0.49376899003982544,
0.09304100275039673,
1.8794610500335693,
-1.255566954612732,
-0.781013011932373,
0.4754830002784729,
0.8875150084495544,
0.040970999747514725,
1.1922999620437622,
1.9891560077667236,
0.13690100610256195,
-0.9663490056991577,
0.9068509936332703,
-... | [
-433879.65625
] | [
8.236712455749512,
-21.457622528076172,
-62.9177131652832,
-36.025264739990234,
-29.976091384887695,
94.95855712890625,
30.769968032836914,
-25.71466827392578,
4.328201770782471,
54.84099197387695,
65.80614471435547,
-6.696634769439697,
-38.29458999633789,
36.51228713989258,
-57.28878021... |
[H:9][C:4]1=[C:5]([S:12]/[C:2](=[C:1](\[H:6])/[F:11])/[C:3]1([H:7])[H:8])[H:10] | [
-1.7400150299072266,
-0.5835700035095215,
-0.04016000032424927,
-0.4769760072231293,
-0.13966399431228638,
-0.00022600000374950469,
-0.05800599977374077,
1.3189740180969238,
0.0335410013794899,
1.4692660570144653,
1.3393529653549194,
-0.054237000644207,
2.0531740188598633,
0.14068099856376... | [
-433941.09375
] | [
33.95224380493164,
5.509024620056152,
1.2238503694534302,
-8.622485160827637,
-5.9425368309021,
-2.3197968006134033,
-4.385985374450684,
13.779729843139648,
-3.357736349105835,
-5.025218963623047,
9.484992027282715,
9.616704940795898,
8.764900207519531,
15.710515975952148,
-4.66355419158... |
[H:9][C:4]1=[C:5]([S:12]/[C:2](=[C:1](\[H:6])/[F:11])/[C:3]1([H:7])[H:8])[H:10] | [
1.7159730195999146,
-0.5983080267906189,
0.0002789999998640269,
0.462693989276886,
-0.14627200365066528,
-0.008453000336885452,
0.06371299922466278,
1.3143390417099,
-0.0008099999977275729,
-1.4177180528640747,
1.3656209707260132,
-0.007284000050276518,
-2.035799026489258,
0.17162999510765... | [
-433942.59375
] | [
-18.9211483001709,
5.244892597198486,
-1.9780763387680054,
8.04979419708252,
-8.170259475708008,
0.3344371020793915,
24.50501251220703,
12.073644638061523,
-0.25330203771591187,
-24.09841537475586,
-14.771510124206543,
6.127901077270508,
8.599040985107422,
20.857044219970703,
-1.87614321... |
[H:8][C:3](=[C:4]([H:9])[C:5](=[S:12])[H:10])/[C:2](=[C:1](\[H:6])/[F:11])/[H:7] | [
1.882606029510498,
-0.5099049806594849,
-0.2099439948797226,
1.9891599416732788,
0.7682160139083862,
0.20730000734329224,
0.745851993560791,
1.4737520217895508,
-0.1914139986038208,
-0.529865026473999,
1.1114239692687988,
0.044867999851703644,
-1.3759490251541138,
-0.15318100154399872,
0... | [
-433897.375
] | [
27.277578353881836,
11.351737976074219,
-4.263824462890625,
-34.53721618652344,
-49.35276412963867,
-17.19530487060547,
6.510128974914551,
53.71623992919922,
41.66864776611328,
-67.75919342041016,
-6.034635066986084,
-11.901232719421387,
58.40849685668945,
-17.263843536376953,
-5.6598563... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
1.1268320083618164,
-0.45957300066947937,
-0.029006000608205795,
2.159980058670044,
-0.727662980556488,
-0.8096389770507812,
0.2967430055141449,
0.8465790152549744,
0.051346998661756516,
0.8430439829826355,
2.068977117538452,
0.2107740044593811,
-1.1692609786987305,
0.7786700129508972,
0... | [
-433920.71875
] | [
-8.944369316101074,
36.897132873535156,
14.457671165466309,
-7.7523512840271,
24.076919555664062,
4.7043633460998535,
14.909111022949219,
-7.5238494873046875,
10.943883895874023,
-8.52538776397705,
-31.561519622802734,
-19.505037307739258,
-10.740715026855469,
9.552024841308594,
-15.5593... |
[H:10][C:5]#[C:4][C:3](=[C:2]([C:1]([H:7])([H:8])[S:12][H:6])[F:11])[H:9] | [
1.2062870264053345,
0.6726920008659363,
0.48687899112701416,
-0.16828900575637817,
0.0944259986281395,
0.3688330054283142,
-1.2510099411010742,
0.8167279958724976,
0.22159099578857422,
-2.480833053588867,
0.328918993473053,
-0.1752839982509613,
-3.464838981628418,
-0.33148300647735596,
-... | [
-433884.6875
] | [
-32.359493255615234,
16.51247215270996,
4.555562973022461,
28.914899826049805,
58.90093994140625,
-5.0206217765808105,
2.4703805446624756,
80.62816619873047,
-34.38215255737305,
-135.07388305664062,
-98.51644897460938,
-43.84312057495117,
34.33650207519531,
48.319210052490234,
38.3250503... |
[H:10][C:5]#[C:4][C@:2]([H:8])([C:3](=[S:12])[H:9])[C:1]([H:6])([H:7])[F:11] | [
-0.6897559762001038,
1.2991119623184204,
0.2858160138130188,
-0.5331130027770996,
-0.041457999497652054,
-0.48927199840545654,
0.6271830201148987,
-0.6758959889411926,
0.28125399351119995,
-1.677420973777771,
-0.9241160154342651,
-0.4862709939479828,
-2.808471918106079,
-1.3082560300827026... | [
-433835.5
] | [
-67.56719207763672,
42.9390754699707,
-51.079219818115234,
109.20293426513672,
39.89590835571289,
-5.182336807250977,
14.7229642868042,
-41.95118713378906,
23.47565269470215,
-194.12994384765625,
-46.71388244628906,
110.66400909423828,
116.86478424072266,
4.889649868011475,
-31.061794281... |
[H:6][C:2]1=[C:1]([C:5]([C@:4]2([C@@:3]1([S:12]2)[H:7])[H:8])([H:9])[H:10])[F:11] | [
-1.3581119775772095,
-0.03504500165581703,
-0.0741100013256073,
-0.630174994468689,
-1.163254976272583,
0.1919350028038025,
0.683525025844574,
-0.742796003818512,
0.6662579774856567,
0.7834259867668152,
0.7469980120658875,
0.6443889737129211,
-0.5990809798240662,
1.2588180303573608,
0.12... | [
-433937.9375
] | [
15.05215072631836,
-56.794036865234375,
12.265120506286621,
-41.68970489501953,
32.796077728271484,
-14.725991249084473,
28.71051597595215,
5.708632469177246,
-2.319912910461426,
-10.913904190063477,
-17.44707489013672,
-16.48824119567871,
-17.298025131225586,
6.939985752105713,
-1.84249... |
[H:9][C:5](=[C:4]([H:8])[C:3](=[S:12])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:10] | [
-1.2150800228118896,
-0.2739819884300232,
-0.0005259999888949096,
-2.2464780807495117,
0.5668960213661194,
-0.0421999990940094,
0.18494099378585815,
0.07748500257730484,
0.10877799987792969,
1.1505039930343628,
-1.0666040182113647,
0.11861299723386765,
2.4353349208831787,
-0.95789301395416... | [
-433924.25
] | [
-29.06813621520996,
-1.429908037185669,
2.7106943130493164,
16.11192512512207,
21.584989547729492,
7.969147682189941,
31.081214904785156,
9.659646034240723,
-24.115514755249023,
-46.4817008972168,
4.789938926696777,
9.286474227905273,
24.349946975708008,
-14.059646606445312,
12.395573616... |
[H:9][C:5](=[C:4]([H:8])/[C:3](=[C:1](\[C:2](=[S:12])[H:6])/[F:11])/[H:7])[H:10] | [
-0.012217000126838684,
0.6939499974250793,
-0.008227000012993813,
0.7222999930381775,
-0.5045220255851746,
-0.16890400648117065,
-1.3698619604110718,
0.8535230159759521,
-0.11042000353336334,
-2.362436056137085,
-0.14940400421619415,
-0.3846069872379303,
-2.488614082336426,
-1.218003034591... | [
-433918.71875
] | [
-65.39524841308594,
29.15296745300293,
6.070497512817383,
21.57123374938965,
-37.77146530151367,
-7.464808464050293,
37.21455001831055,
3.397536277770996,
-14.785165786743164,
-19.919288635253906,
-35.395118713378906,
5.243266582489014,
-34.92233657836914,
-23.638628005981445,
-32.322532... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
1.0899330377578735,
-0.47881799936294556,
0.020656999200582504,
2.1243669986724854,
-0.8698449730873108,
-0.7132089734077454,
0.42077600955963135,
0.7878329753875732,
0.021880999207496643,
1.1113229990005493,
1.9206279516220093,
0.18225499987602234,
-1.0169719457626343,
0.8293030261993408,... | [
-433920.53125
] | [
15.301538467407227,
-38.2952766418457,
-4.648700714111328,
11.278511047363281,
30.04224967956543,
-11.067059516906738,
14.295914649963379,
23.064228057861328,
13.709145545959473,
10.044133186340332,
-19.10449981689453,
1.2473307847976685,
-31.937902450561523,
-18.43323516845703,
-13.5545... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
1.1144880056381226,
-0.5316010117530823,
0.03374800086021423,
2.080888032913208,
-0.8383820056915283,
-0.8060359954833984,
0.4390060007572174,
0.7597209811210632,
0.09991399943828583,
1.1480180025100708,
1.9096109867095947,
0.16208100318908691,
-1.0136560201644897,
0.8157789707183838,
0.... | [
-433921.5625
] | [
-10.37984848022461,
14.801542282104492,
-8.653338432312012,
12.231128692626953,
-16.15128517150879,
11.492956161499023,
17.1619873046875,
23.311391830444336,
-6.775781631469727,
-25.900575637817383,
-16.477832794189453,
10.983414649963379,
-25.412809371948242,
-9.808858871459961,
-2.7413... |
[H:10][C:5]#[C:4]/[C:3](=[C:2](/[C:1]([H:7])([H:8])[S:12][H:6])\[F:11])/[H:9] | [
-1.2321419715881348,
-0.6233540177345276,
0.6444169878959656,
0.12198899686336517,
-0.07632700353860855,
0.34081798791885376,
1.2485239505767822,
-0.8168489933013916,
0.05215800181031227,
2.537893056869507,
-0.2862280011177063,
-0.23592700064182281,
3.6334030628204346,
0.19558699429035187,... | [
-433908.90625
] | [
-0.6862998604774475,
1.7701225280761719,
-20.934186935424805,
53.97261428833008,
-28.9239501953125,
-1.5911442041397095,
-43.6573486328125,
21.179651260375977,
9.316886901855469,
19.75054931640625,
18.38409996032715,
2.9707260131835938,
-29.595787048339844,
-14.39181900024414,
5.02670001... |
[H:6][C:2]1=[C:1]([C:5]([C@:4]2([C@@:3]1([S:12]2)[H:7])[H:8])([H:9])[H:10])[F:11] | [
1.3115500211715698,
0.09380900114774704,
-0.029425999149680138,
0.6061180233955383,
1.2041000127792358,
0.2545500099658966,
-0.7618079781532288,
0.7928000092506409,
0.6028109788894653,
-0.7577210068702698,
-0.7057160139083862,
0.6521869897842407,
0.6253010034561157,
-1.193953037261963,
0... | [
-433936.8125
] | [
-46.369544982910156,
19.692142486572266,
18.73149299621582,
16.981761932373047,
-6.91895866394043,
1.9014402627944946,
-12.473082542419434,
20.800121307373047,
37.97269821166992,
2.8803722858428955,
-6.8845319747924805,
19.109237670898438,
8.809600830078125,
-3.0899651050567627,
-4.16476... |
[H:7][C:2]1=[C:3]([C:4]([C:5](=[S:12])[C@:1]1([H:6])[F:11])([H:9])[H:10])[H:8] | [
0.5016160011291504,
0.8586789965629578,
0.39493298530578613,
1.8585100173950195,
0.2673250138759613,
0.13332900404930115,
1.8147410154342651,
-1.0289900302886963,
-0.12061300128698349,
0.3878360092639923,
-1.5532759428024292,
-0.11081299930810928,
-0.4536049962043762,
-0.30962899327278137,... | [
-433938.5625
] | [
4.8937530517578125,
-25.5484676361084,
37.65790557861328,
-17.159086227416992,
0.5792379975318909,
2.471851110458374,
-3.3039298057556152,
0.1613760143518448,
-4.385047435760498,
6.931342124938965,
-26.191410064697266,
26.107189178466797,
-24.472801208496094,
-1.5575356483459473,
-6.6836... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
-0.9141589999198914,
-0.6107770204544067,
-0.011191999539732933,
-2.1281630992889404,
-0.9523199796676636,
0.6028050184249878,
-0.47394099831581116,
0.8450490236282349,
-0.10124599933624268,
-1.4378299713134766,
1.7923129796981812,
-0.22639000415802002,
1.0688680410385132,
1.10946094989776... | [
-433895.25
] | [
-88.15727996826172,
52.58130645751953,
43.733097076416016,
47.84032440185547,
11.245511054992676,
-0.40820467472076416,
23.884899139404297,
18.936288833618164,
25.123367309570312,
47.247535705566406,
1.343647837638855,
-15.509943962097168,
-9.020918846130371,
-74.91675567626953,
-16.7692... |
[H:8][C:3](=[C:4]([H:9])[C:5](=[S:12])[H:10])[C:2](=[C:1]([H:6])[F:11])[H:7] | [
1.6677600145339966,
-0.4980599880218506,
-0.27417001128196716,
1.7107150554656982,
0.7178530097007751,
0.37732601165771484,
0.681505024433136,
1.6227829456329346,
-0.07105600088834763,
-0.616998016834259,
1.1545289754867554,
-0.27814599871635437,
-1.139240026473999,
0.07762599736452103,
... | [
-433871.71875
] | [
16.685781478881836,
32.876041412353516,
34.96992874145508,
51.49632263183594,
10.88495922088623,
-28.890859603881836,
-43.706851959228516,
10.127188682556152,
-11.99538516998291,
16.11687660217285,
29.2994441986084,
-15.522729873657227,
-7.1302032470703125,
-24.788612365722656,
-41.27114... |
[H:8]/[C:3](=[C:4](\[H:9])/[C:5](=[S:12])[H:10])/[C:2](=[C:1](\[H:6])/[F:11])/[H:7] | [
1.9007389545440674,
-0.4957360029220581,
-0.25691598653793335,
1.7491430044174194,
0.7295529842376709,
0.23099899291992188,
0.5956730246543884,
1.5753719806671143,
-0.06572499871253967,
-0.7151859998703003,
1.1985130310058594,
-0.11911699920892715,
-1.2147020101547241,
-0.11061300337314606... | [
-433926.28125
] | [
-14.319375991821289,
-2.1242761611938477,
-12.1178617477417,
-4.8869805335998535,
-2.5356483459472656,
-2.2803361415863037,
-24.49458122253418,
-14.764813423156738,
0.8951265215873718,
29.08220672607422,
2.32486629486084,
3.8026068210601807,
16.450294494628906,
-12.94975757598877,
7.3350... |
[H:9][C:5](=[C:4]([H:8])/[C:3](=[C:1](\[C:2](=[S:12])[H:6])/[F:11])/[H:7])[H:10] | [
-0.10067900270223618,
0.7359070181846619,
0.04131999984383583,
0.5917239785194397,
-0.5695109963417053,
-0.05567599833011627,
-1.3801449537277222,
0.9910410046577454,
-0.13961400091648102,
-2.293682098388672,
-0.1273539960384369,
-0.37211498618125916,
-2.347105026245117,
-1.258491992950439... | [
-433910.09375
] | [
64.28506469726562,
18.365434646606445,
5.968172073364258,
17.217153549194336,
-18.55289649963379,
-11.369240760803223,
-21.48410415649414,
-38.75237274169922,
3.472644805908203,
-32.32073211669922,
-38.52009582519531,
16.8221492767334,
-5.306283473968506,
3.799866199493408,
12.4417419433... |
[H:7][C:2]1=[C:3]([C:4]([C:5](=[S:12])[C@:1]1([H:6])[F:11])([H:9])[H:10])[H:8] | [
0.43858399987220764,
0.8983860015869141,
0.43042799830436707,
1.8718409538269043,
0.5296499729156494,
-0.05313900113105774,
2.024930000305176,
-0.8581100106239319,
-0.07696299999952316,
0.6195880174636841,
-1.5321650505065918,
-0.10906100273132324,
-0.40926501154899597,
-0.3583680093288421... | [
-433922.34375
] | [
3.6656599044799805,
6.189561367034912,
-8.254307746887207,
-16.991418838500977,
-52.60242462158203,
3.021226644515991,
-78.0549087524414,
107.57769012451172,
-20.182966232299805,
9.466537475585938,
32.4455451965332,
49.15850067138672,
19.536928176879883,
-25.9925479888916,
-23.9469509124... |
[H+:6].[H:7]/[C-:2]=[C:1](\[C:3](=[C:4]([H:8])[H:9])[C:5](=[S:12])[H:10])/[F:11] | [
1.0658040046691895,
-0.41089800000190735,
-0.040059998631477356,
2.081254005432129,
-0.9548550248146057,
-0.8430659770965576,
0.26457101106643677,
1.0203579664230347,
-0.08640000224113464,
0.7735199928283691,
2.2294869422912598,
0.11062899976968765,
-1.179764986038208,
0.8299229741096497,
... | [
-433866.34375
] | [
56.55337905883789,
26.557819366455078,
-29.27790069580078,
-58.157310485839844,
-49.16795349121094,
53.55866241455078,
7.032070636749268,
-58.7730712890625,
-2.0513126850128174,
55.09116744995117,
41.19065475463867,
37.13275146484375,
-90.85118103027344,
-20.42308235168457,
14.6006689071... |
[H:10][C:5]#[C:4][C:3](=[C:2]([C:1]([H:7])([H:8])[S:12][H:6])[F:11])[H:9] | [
-1.2003270387649536,
-0.359919011592865,
0.6976280212402344,
0.13292600214481354,
0.00993099994957447,
0.21318300068378448,
1.1841349601745605,
-0.8595809936523438,
-0.06189100071787834,
2.6091129779815674,
-0.4090780019760132,
-0.12985999882221222,
3.6701838970184326,
0.152319997549057,
... | [
-433894.28125
] | [
-23.452695846557617,
0.21546605229377747,
-7.508857250213623,
75.0626449584961,
-24.478906631469727,
-7.589531898498535,
-19.1434383392334,
6.286137104034424,
38.418212890625,
-43.230377197265625,
6.271112442016602,
-20.982322692871094,
30.961193084716797,
-17.635494232177734,
32.4982986... |
[H+:10].[H:9]/[C:3](=[C:2](\[C:1]([H:7])([H:8])[S:12][H:6])/[F:11])/[C:4]#[C-:5] | [
1.3527109622955322,
0.8789929747581482,
0.4890829920768738,
-0.07830300182104111,
0.24920199811458588,
0.2657549977302551,
-1.0648540258407593,
0.9302600026130676,
-0.2535040080547333,
-2.375715970993042,
0.08978399634361267,
-0.08432599902153015,
-3.4548380374908447,
-0.40423300862312317,... | [
-433820.3125
] | [
-32.90078353881836,
-86.37923431396484,
-12.5632963180542,
74.64398956298828,
93.62127685546875,
52.301483154296875,
-133.178955078125,
41.11882400512695,
26.299846649169922,
-5.744540214538574,
31.00474739074707,
-53.50857162475586,
-48.04696273803711,
-34.79249572753906,
-49.1948318481... |
[H:9][C:4]1=[C:5]([S:12]/[C:2](=[C:1](\[H:6])/[F:11])/[C:3]1([H:7])[H:8])[H:10] | [
1.7307709455490112,
-0.5888379812240601,
-0.11994700133800507,
0.46890801191329956,
-0.15609100461006165,
0.009294000454246998,
0.024991000071167946,
1.3001259565353394,
0.16956399381160736,
-1.449612021446228,
1.3138320446014404,
-0.14779500663280487,
-2.0887351036071777,
0.15259699523448... | [
-433933.9375
] | [
9.881721496582031,
-3.1690142154693604,
0.2556547224521637,
21.800992965698242,
5.302124977111816,
-7.654362201690674,
12.896316528320312,
0.8564319610595703,
9.237720489501953,
-9.647266387939453,
-10.663759231567383,
18.55786895751953,
24.188915252685547,
-29.754072189331055,
14.484949... |
[H:7][C:2]1=[C:3]([C:4]([C:5](=[S:12])[C@:1]1([H:6])[F:11])([H:9])[H:10])[H:8] | [
-0.3210499882698059,
0.7938339710235596,
-0.33978399634361267,
-1.82806396484375,
0.5155090093612671,
-0.2539159953594208,
-1.9650620222091675,
-0.8045560121536255,
0.018854999914765358,
-0.5680170059204102,
-1.665498971939087,
0.20654000341892242,
0.42176198959350586,
-0.46180298924446106... | [
-433895.3125
] | [
-25.454818725585938,
99.47185516357422,
-74.5256118774414,
50.087867736816406,
-55.05712890625,
-25.945114135742188,
3.398911714553833,
8.388434410095215,
23.616554260253906,
-67.06231689453125,
19.85921859741211,
43.11565399169922,
38.451045989990234,
-25.426822662353516,
31.03211021423... |
[H:7][C:2]1=[C:3]([C:4]([C:5](=[S:12])[C@:1]1([H:6])[F:11])([H:9])[H:10])[H:8] | [
0.49907800555229187,
0.8564479947090149,
0.40622299909591675,
1.858451008796692,
0.2955160140991211,
0.12062399834394455,
1.8120030164718628,
-1.0102980136871338,
-0.13114500045776367,
0.39907199144363403,
-1.5509469509124756,
-0.10501900315284729,
-0.4454439878463745,
-0.3224419951438904,... | [
-433942.71875
] | [
-2.975036382675171,
-9.716477394104004,
2.1127192974090576,
-9.713977813720703,
-11.718297958374023,
-1.7231366634368896,
-23.267866134643555,
16.238170623779297,
5.705644130706787,
2.395721435546875,
-9.903348922729492,
7.124728202819824,
0.9625996947288513,
7.437093734741211,
-0.320650... |
[H:8][C:4](=[C:3]([C:5](=[S:12])[H:10])[C:1](=[C:2]([H:6])[H:7])[F:11])[H:9] | [
-1.1058169603347778,
-0.46470800042152405,
-0.0517829991877079,
-2.138796091079712,
-0.4091239869594574,
0.7890679836273193,
-0.30805298686027527,
0.7569630146026611,
-0.12268999963998795,
-0.9759340286254883,
1.8491339683532715,
-0.3326370120048523,
1.1221100091934204,
0.7978270053863525,... | [
-433896.9375
] | [
-33.87367248535156,
-22.15683937072754,
35.23533630371094,
-3.688231945037842,
48.05385971069336,
55.961578369140625,
33.638973236083984,
-44.510826110839844,
-40.62905502319336,
-27.090072631835938,
75.50792694091797,
10.78419017791748,
43.007347106933594,
23.25844383239746,
11.51123809... |
[H:9][C:5](=[C:4]([H:8])/[C:3](=[C:1](\[C:2](=[S:12])[H:6])/[F:11])/[H:7])[H:10] | [
-0.17383800446987152,
0.794202983379364,
0.024311000481247902,
0.5919740200042725,
-0.42016398906707764,
-0.2630159854888916,
-1.5672390460968018,
0.8536099791526794,
-0.08270099759101868,
-2.1732230186462402,
-0.36115700006484985,
-0.16975000500679016,
-1.7275149822235107,
-1.485298037528... | [
-433864.1875
] | [
-54.31424331665039,
-3.1227779388427734,
-17.504718780517578,
-29.090744018554688,
-10.240163803100586,
42.2063102722168,
97.13229370117188,
-2.3444344997406006,
34.08121109008789,
-95.06190490722656,
-35.306007385253906,
-98.54715728759766,
0.7462371587753296,
-45.94987487792969,
69.804... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.