smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:58][c:53]1[c:54]([c:55]([c:50]([c:51]([c:52]1[H:59])[H:60])[C:37]2=[N:36][N:35]([C@:34]3([N:38]2[c:39]4[c:44]([c:43]([c:42]([c:41]([c:40]4[H:49])[H:48])[H:47])[H:46])[H:45])[N:6]([N:5]=[C:4]([S:33]3)[C:18](=[O:19])[N:20]([H:32])[c:21]5[c:26]([c:25]([c:24]([c:23]([c:22]5[H:31])[H:30])[H:29])[H:28])[H:27])[c:7]6[c:12]... | [
-1.7389370203018188,
-3.0917439460754395,
3.0273730754852295,
-0.6716219782829285,
-2.2938899993896484,
2.1223809719085693,
0.5275430083274841,
-2.3751180171966553,
2.0232720375061035,
1.7985520362854004,
0.23872800171375275,
0.5721259713172913,
1.502992033958435,
-0.7887809872627258,
-0... | [
-1276276.25
] | [
111.6116943359375,
-73.82085418701172,
-176.34754943847656,
-91.23407745361328,
-3.2079102993011475,
37.85291290283203,
-24.100873947143555,
-3.3144991397857666,
1.2080646753311157,
-138.84803771972656,
-82.1520767211914,
-39.44892120361328,
6.991901874542236,
135.20449829101562,
135.554... |
[H:58][c:53]1[c:54]([c:55]([c:50]([c:51]([c:52]1[H:59])[H:60])[C:37]2=[N:36][N:35]([C@:34]3([N:38]2[c:39]4[c:44]([c:43]([c:42]([c:41]([c:40]4[H:49])[H:48])[H:47])[H:46])[H:45])[N:6]([N:5]=[C:4]([S:33]3)[C:18](=[O:19])[N:20]([H:32])[c:21]5[c:26]([c:25]([c:24]([c:23]([c:22]5[H:31])[H:30])[H:29])[H:28])[H:27])[c:7]6[c:12]... | [
1.2639440298080444,
3.480736017227173,
-2.7153139114379883,
0.5595840215682983,
2.4705588817596436,
-2.0300540924072266,
-0.6221879720687866,
2.3712120056152344,
-2.1689670085906982,
-1.8129429817199707,
0.6260319948196411,
0.36618301272392273,
-1.5074009895324707,
-0.4069310128688812,
-... | [
-1276276.375
] | [
60.38697814941406,
30.317092895507812,
-111.15426635742188,
-75.23006439208984,
-10.260797500610352,
11.302289962768555,
-73.93467712402344,
-15.365429878234863,
-17.762666702270508,
-48.67934799194336,
-74.20208740234375,
-40.827674865722656,
-203.01303100585938,
167.27345275878906,
185... |
[H:10][c:9]1[c:8]([c:7]([c:6]([c:5]([c:4]1[N:3]([H:26])[C:2](=[O:1])[C:27]2=[C:28]([C:29](=[C:30]([O:31]2)[H:32])[H:33])[H:34])[H:25])[H:24])[S:12][c:13]3[c:18]([c:17]([c:16]([c:15]([c:14]3[H:23])[H:22])[Br:21])[H:20])[H:19])[H:11] | [
-3.8509910106658936,
-1.539255976676941,
-1.1875109672546387,
-4.359708786010742,
-0.8372020125389099,
-0.5054460167884827,
-3.855159044265747,
0.37689700722694397,
0.0888810008764267,
-2.69071102142334,
0.818589985370636,
-0.01570799946784973,
-2.44997501373291,
1.8157919645309448,
0.61... | [
-2404573.5
] | [
135.5035858154297,
-152.92884826660156,
-159.1589813232422,
-160.51734924316406,
140.86688232421875,
167.60385131835938,
-264.9192810058594,
-140.29739379882812,
8.939897537231445,
41.22108459472656,
-132.20957946777344,
-127.3089599609375,
-15.990411758422852,
352.01861572265625,
232.46... |
[H+:22].[H:10][c:9]1[c:8]([c:7]([c:6]([c:5]([c:4]1[N:3]([H:26])[C:2](=[O:1])[C:27]2=[C:28]([C:29](=[C:30]([O:31]2)[H:32])[H:33])[H:34])[H:25])[H:24])/[S+:12]=[C:13]\3/[C-:18]([C:17](=[C:16]([C-:15]=[C:14]3[H:23])[Br:21])[H:20])[H:19])[H:11] | [
5.829305171966553,
-1.1841850280761719,
-1.9526209831237793,
5.142974853515625,
-0.7089089751243591,
-1.2581909894943237,
4.324889183044434,
0.41606301069259644,
-1.6708769798278809,
3.069880962371826,
0.8036969900131226,
-1.0693470239639282,
2.1654911041259766,
-0.1512559950351715,
-0.4... | [
-2404395.75
] | [
220.8951416015625,
-139.7866973876953,
-210.57107543945312,
-235.5819091796875,
130.3141326904297,
178.83535766601562,
-32.07872009277344,
-34.80886459350586,
102.66522216796875,
-56.88806915283203,
-28.40898323059082,
-6.509441375732422,
-230.00393676757812,
983.4976806640625,
-15.51713... |
[H+:25].[H+:34].[H:19][C-:18]1[C:17](=[C:16]([C:15](=[C:14]([C:13]1=[S+:12][C:7]2=[C:6]([C-:5]=[C:4]([C:9](=[C:8]2[H:11])[H:10])[N:3]([H:26])[C:2](=[O:1])[C:27]3=[C-:28][C:29](=[C:30]([O:31]3)[H:32])[H:33])[H:24])[H:23])[H:22])[Br:21])[H:20] | [
-3.558979034423828,
-1.9563889503479004,
0.03009900078177452,
-4.22330904006958,
-1.0242170095443726,
-0.0396060012280941,
-3.8579111099243164,
0.39337998628616333,
-0.048257000744342804,
-2.6848831176757812,
0.8305500149726868,
-0.047628000378608704,
-2.6112749576568604,
2.077507019042968... | [
-2404496.75
] | [
87.0062026977539,
-82.46475982666016,
2.105339765548706,
-125.11297607421875,
96.57331085205078,
3.814728260040283,
-250.36656188964844,
-169.63836669921875,
7.050046443939209,
-2.3431811332702637,
-44.08481216430664,
-11.595856666564941,
-27.36541748046875,
351.3982849121094,
0.72024399... |
[H:10][c:9]1[c:8]([c:7]([c:6]([c:5]([c:4]1[N:3]([H:26])[C:2](=[O:1])[C:27]2=[C:28]([C:29](=[C:30]([O:31]2)[H:32])[H:33])[H:34])[H:25])[H:24])[S:12][c:13]3[c:18]([c:17]([c:16]([c:15]([c:14]3[H:23])[H:22])[Br:21])[H:20])[H:19])[H:11] | [
-6.163924217224121,
-0.6010130047798157,
1.8804830312728882,
-5.033585071563721,
-0.4676769971847534,
1.159525990486145,
-3.987092971801758,
0.3570590019226074,
1.6487189531326294,
-2.9743130207061768,
0.7656090259552002,
0.9996920228004456,
-3.0855629444122314,
1.1200690269470215,
-0.42... | [
-2404605.25
] | [
136.3325653076172,
19.082040786743164,
-78.30461883544922,
-119.98333740234375,
-18.28230857849121,
67.48743438720703,
-204.54183959960938,
-102.96913146972656,
66.7664566040039,
-0.5123730897903442,
19.798978805541992,
-129.66796875,
-118.44670104980469,
22.080076217651367,
36.553127288... |
[H:10][c:9]1[c:8]([c:7]([c:6]([c:5]([c:4]1[N:3]([H:26])[C:2](=[O:1])[C:27]2=[C:28]([C:29](=[C:30]([O:31]2)[H:32])[H:33])[H:34])[H:25])[H:24])[S:12][c:13]3[c:18]([c:17]([c:16]([c:15]([c:14]3[H:23])[H:22])[Br:21])[H:20])[H:19])[H:11] | [
-3.9220619201660156,
-1.4234850406646729,
1.1245830059051514,
-4.530460834503174,
-0.6919680237770081,
0.3749609887599945,
-4.010921001434326,
0.43299299478530884,
-0.2132209986448288,
-2.7304530143737793,
0.9688529968261719,
-0.08427199721336365,
-1.7537200450897217,
0.4118269979953766,
... | [
-2404904
] | [
-1.0025559663772583,
-1.1921058893203735,
0.4934023320674896,
0.9450495839118958,
-0.09812787920236588,
0.01761299930512905,
-8.60239028930664,
1.9815460443496704,
-4.698659420013428,
8.899255752563477,
3.300105571746826,
1.0568938255310059,
-1.332785725593567,
-4.765193462371826,
2.6831... |
[H:10][c:9]1[c:8]([c:7]([c:6]([c:5]([c:4]1[N:3]([H:26])[C:2](=[O:1])[C:27]2=[C:28]([C:29](=[C:30]([O:31]2)[H:32])[H:33])[H:34])[H:25])[H:24])[S:12][c:13]3[c:18]([c:17]([c:16]([c:15]([c:14]3[H:23])[H:22])[Br:21])[H:20])[H:19])[H:11] | [
-6.09215784072876,
-0.5655930042266846,
1.9862109422683716,
-4.99511194229126,
-0.4356609880924225,
1.2187999486923218,
-3.893760919570923,
0.3223100006580353,
1.6907780170440674,
-2.8908538818359375,
0.7308279871940613,
1.0266590118408203,
-3.0150229930877686,
1.1082799434661865,
-0.387... | [
-2404597.25
] | [
135.62158203125,
19.986711502075195,
-82.99536895751953,
-127.40984344482422,
-19.519792556762695,
69.92169952392578,
-203.92001342773438,
-97.94315338134766,
70.1629638671875,
-4.233537673950195,
19.02719497680664,
-128.96633911132812,
-124.2974853515625,
18.437429428100586,
32.91754150... |
[H:10][c:9]1[c:8]([c:7]([c:6]([c:5]([c:4]1[N:3]([H:26])[C:2](=[O:1])[C:27]2=[C:28]([C:29](=[C:30]([O:31]2)[H:32])[H:33])[H:34])[H:25])[H:24])[S:12][c:13]3[c:18]([c:17]([c:16]([c:15]([c:14]3[H:23])[H:22])[Br:21])[H:20])[H:19])[H:11] | [
-4.460539817810059,
-0.2753309905529022,
-1.6880630254745483,
-4.582075119018555,
-0.3144339919090271,
-0.5869119763374329,
-3.7368719577789307,
0.2818720042705536,
0.3562909960746765,
-2.6061089038848877,
0.7837740182876587,
0.1970590054988861,
-1.9627410173416138,
1.0474339723587036,
1... | [
-2404629.75
] | [
33.304134368896484,
6.380906581878662,
-242.46334838867188,
-74.49799346923828,
-29.661657333374023,
224.4077606201172,
-249.5162353515625,
-119.66047668457031,
59.83889389038086,
59.597267150878906,
18.71711540222168,
-191.44705200195312,
82.55554962158203,
61.2701530456543,
170.5768585... |
[H:10][c:9]1[c:8]([c:7]([c:6]([c:5]([c:4]1[N:3]([H:26])[C:2](=[O:1])[C:27]2=[C:28]([C:29](=[C:30]([O:31]2)[H:32])[H:33])[H:34])[H:25])[H:24])[S:12][c:13]3[c:18]([c:17]([c:16]([c:15]([c:14]3[H:23])[H:22])[Br:21])[H:20])[H:19])[H:11] | [
-6.198668956756592,
-0.914779007434845,
-0.914592981338501,
-5.049918174743652,
-0.6475459933280945,
-0.624517023563385,
-4.468910217285156,
0.5129789710044861,
-1.060716986656189,
-3.296241044998169,
1.1260939836502075,
-0.6156749725341797,
-2.9584178924560547,
1.1343770027160645,
0.736... | [
-2404902.25
] | [
-0.246510848402977,
-3.3244717121124268,
3.5886857509613037,
1.593939185142517,
3.606235980987549,
-5.894491195678711,
-6.260258674621582,
4.466419696807861,
-9.58493709564209,
10.925126075744629,
7.6587815284729,
6.106837272644043,
-2.6461288928985596,
3.253460168838501,
-2.625468254089... |
[H+:16].[H+:27].[H:12][c:9]1[c:8]([c:7]2[c:6]([c:5]([c:10]1[I:11])/[N:4]=[C:3](/[H:24])\[N:2]([C-:25]([H:26])[H:28])[C:1]([H:29])([H:30])[H:31])[O:20][C:18](=[O:19])[C-:15]([C:14]2([H:21])[H:22])[H:17])[I:13].[I-:23] | [
0.9134489893913269,
2.138669967651367,
-2.0690839290618896,
1.7484439611434937,
2.765777111053467,
-1.0938409566879272,
1.302817940711975,
2.917992115020752,
0.15075300633907318,
0.10963799804449081,
2.3927199840545654,
0.6619120240211487,
-0.773917019367218,
1.2592910528182983,
0.162236... | [
-1014874.75
] | [
-61.105430603027344,
8.60322380065918,
-69.66680908203125,
-59.03586959838867,
31.646669387817383,
-9.17719554901123,
-130.9502716064453,
-52.78408432006836,
47.82041549682617,
43.923587799072266,
8.29407787322998,
-46.489463806152344,
-57.004051208496094,
235.29971313476562,
65.13152313... |
[H:12][c:9]1[c:8]([c:7]2[c:6]([c:5]([c:10]1[I:11])/[N:4]=[C:3](\[H:23])/[N:2]([C:24]([H:25])([H:26])[H:27])[C:1]([H:28])([H:29])[H:30])[O:20][C:18](=[O:19])[C:15]([C:14]2([H:21])[H:22])([H:16])[H:17])[I:13].[I-:31] | [
-3.2514309883117676,
-0.17435599863529205,
1.306730031967163,
-2.7339789867401123,
-1.2250339984893799,
0.4704340100288391,
-1.482113003730774,
-1.2418630123138428,
0.05852299928665161,
-0.6414719820022583,
-0.3015210032463074,
0.3784250020980835,
0.6799089908599854,
-0.3065820038318634,
... | [
-1015099.375
] | [
-4.230727195739746,
13.333656311035156,
5.226146697998047,
8.576556205749512,
0.23756501078605652,
-3.3446130752563477,
6.719357490539551,
0.348427414894104,
-5.817389965057373,
-20.539306640625,
-3.8763742446899414,
9.266193389892578,
16.212915420532227,
-11.963180541992188,
-2.24482321... |
[H:12][c:9]1[c:8]([c:7]2[c:6]([c:5]([c:10]1[I:11])/[N:4]=[C:3](\[H:23])/[N:2]([C:24]([H:25])([H:26])[H:27])[C:1]([H:28])([H:29])[H:30])[O:20][C:18](=[O:19])[C:15]([C:14]2([H:21])[H:22])([H:16])[H:17])[I:13].[I-:31] | [
-3.3176770210266113,
-1.1482599973678589,
0.4981130063533783,
-2.8549389839172363,
-0.01750599965453148,
1.256937026977539,
-1.587352991104126,
0.34477999806404114,
1.27845299243927,
-0.6707730293273926,
-0.3711479902267456,
0.6913279891014099,
0.6171349883079529,
-0.052848998457193375,
... | [
-1015098.375
] | [
-3.5562357902526855,
-10.237726211547852,
-11.650474548339844,
9.083181381225586,
4.0800461769104,
-0.6825052499771118,
7.559348106384277,
0.09784802049398422,
4.650913238525391,
-23.389907836914062,
0.0610923133790493,
0.9561026096343994,
15.717759132385254,
15.385327339172363,
-1.91085... |
[H+:25].[H+:27].[H:26]/[C-:24]=[N+:2](/[C:3](=[N:4]/[c:5]1[c:6]2[c:7]([c:8]([c:9]([c:10]1[I:11])[H:12])[I:13])[C:14]([C:15]([C-:18]([O:20]2)[O-:19])([H:16])[H:17])([H:21])[H:22])/[H:23])\[C:1]([H:28])([H:29])[H:30].[I-:31] | [
3.3223490715026855,
0.029014000669121742,
1.4711320400238037,
2.900773048400879,
-1.1620190143585205,
0.7510480284690857,
1.652603030204773,
-1.1508549451828003,
0.331728994846344,
0.7053179740905762,
-0.29638800024986267,
0.49828800559043884,
-0.6426669955253601,
-0.4789400100708008,
0.... | [
-1014859.875
] | [
48.708553314208984,
28.722431182861328,
-30.665794372558594,
-202.84390258789062,
206.94381713867188,
46.891197204589844,
-65.21148681640625,
-54.607059478759766,
-11.81580638885498,
-8.504776000976562,
20.717763900756836,
3.5431361198425293,
-10.979118347167969,
144.01492309570312,
37.5... |
[H:17][c:16]1[c:15]([c:14]([c:13]([c:12]([c:11]1[N:10]([H:22])[C:9]2=[N:8][N:7]([c:6]3[c:23]2[c:2]([n:3][c:4]([n:5]3)[H:25])[N:1]([H:26])[H:27])[H:24])[H:21])[H:20])[F:19])[H:18] | [
-2.3948159217834473,
-2.5205650329589844,
-0.14945000410079956,
-2.8687989711761475,
-1.2458059787750244,
-0.07349000126123428,
-4.191971778869629,
-1.1020959615707397,
-0.02249399945139885,
-4.707115173339844,
0.1167059987783432,
0.055055998265743256,
-4.072568893432617,
1.268448948860168... | [
-535275.375
] | [
3.687450408935547,
-3.158015727996826,
0.21427786350250244,
-3.0578696727752686,
8.733914375305176,
2.724445104598999,
4.551987648010254,
-17.005399703979492,
-0.7397566437721252,
-1.8643442392349243,
7.345088005065918,
-1.153679370880127,
-1.250781536102295,
12.032910346984863,
1.473412... |
[H:17][c:16]1[c:15]([c:14]([c:13]([c:12]([c:11]1[N:10]([H:22])[C:9]2=[N:8][N:7]([c:6]3[c:23]2[c:2]([n:3][c:4]([n:5]3)[H:25])[N:1]([H:26])[H:27])[H:24])[H:21])[H:20])[F:19])[H:18] | [
-0.32687699794769287,
-1.772402048110962,
1.1759090423583984,
-1.3337559700012207,
-1.3041290044784546,
0.4932979941368103,
-2.335308074951172,
-2.0610640048980713,
0.29529500007629395,
-3.5853400230407715,
-1.7466069459915161,
-0.20149600505828857,
-3.938378095626831,
-0.6626589894294739,... | [
-534972.6875
] | [
72.06846618652344,
-78.92982482910156,
16.291311264038086,
-65.02851104736328,
104.92520141601562,
-9.704880714416504,
-81.21680450439453,
-89.7633285522461,
-6.565282821655273,
73.0506362915039,
-64.33838653564453,
2.786315441131592,
-8.577644348144531,
168.6337127685547,
6.367294311523... |
[H:14][c:11]1[c:12]([c:7]([c:8]([c:9]([c:10]1[C:15]([H:16])([H:17])[H:18])[H:19])[H:20])[N:6]([H:21])[C:5]2=[N+:4]([C:24](=[C:23]([S:22]2)[H:29])[C:25]([H:26])([H:27])[H:28])[C:3]([H:30])([H:31])[C:2](=[C:1]([H:33])[H:34])[H:32])[H:13] | [
1.5133379697799683,
1.9336990118026733,
2.014652967453003,
0.7634279727935791,
2.28952693939209,
0.990634024143219,
0.6456080079078674,
1.567229986190796,
-0.32493099570274353,
1.465391993522644,
0.37165701389312744,
-0.3843989968299866,
1.1271710395812988,
-0.8005859851837158,
0.1751900... | [
-659603.875
] | [
1.1658815145492554,
-0.3543589115142822,
1.3751147985458374,
-1.2687976360321045,
-1.6897653341293335,
-6.065199375152588,
-9.778120994567871,
12.598631858825684,
4.684326171875,
-6.817525863647461,
-13.716858863830566,
4.114292621612549,
8.4698486328125,
-6.367335796356201,
0.9115216732... |
[H:26][c:23]1[c:22]([c:21]([n:20][c:19]([c:24]1[Cl:25])[S:18][C:12]2=[N:11][C:10](=[C:9]([N:13]2[C:14]([H:15])([H:16])[H:17])[C:7](=[O:8])[N:6]([H:33])[C:5]([H:38])([C:1]([H:2])([H:3])[H:4])[C:34]([H:35])([H:36])[H:37])[H:32])[H:31])[C:27]([F:28])([F:29])[F:30] | [
5.619667053222656,
2.9334700107574463,
-0.2551420032978058,
6.496809959411621,
3.460840940475464,
-0.6190990209579468,
4.805467128753662,
3.087636947631836,
-0.9586319923400879,
5.335268020629883,
3.353343963623047,
0.7078189849853516,
5.922966003417969,
1.4418280124664307,
-0.1201779991... | [
-1251375.375
] | [
0.9922251105308533,
-6.833141803741455,
-3.288586378097534,
2.3018410205841064,
2.8889553546905518,
-0.5423411726951599,
-1.7109049558639526,
1.167211890220642,
-1.1872285604476929,
-0.5888111591339111,
1.6228981018066406,
2.625169515609741,
4.056963920593262,
3.020481824874878,
-1.58976... |
[H:27][c:24]1[c:23]([c:22]([n:21][c:20]([c:25]1[Cl:26])[S:19][C:13]2=[N:12][C:11](=[C:10]([N:14]2[C:15]([H:16])([H:17])[H:18])[C:8](=[O:9])[N:7]([H:34])[C:6]([H:35])([H:36])[C:3]([H:4])([H:5])[C:1]([H:2])([H:37])[H:38])[H:33])[H:32])[C:28]([F:29])([F:30])[F:31] | [
-8.350902557373047,
-1.6443949937820435,
-0.04821300134062767,
-9.261444091796875,
-1.1198810338974,
0.2295610010623932,
-7.126224040985107,
-0.860601007938385,
0.40439900755882263,
-7.128468036651611,
0.12799499928951263,
-0.05853499844670296,
-7.15661096572876,
-0.7249559760093689,
1.4... | [
-1251372.875
] | [
3.217899799346924,
3.789994239807129,
3.01033353805542,
-2.9102907180786133,
-0.5890127420425415,
-0.2827661335468292,
1.2167508602142334,
-5.473130702972412,
-3.8104236125946045,
1.3821645975112915,
1.0263458490371704,
1.3575752973556519,
0.43739601969718933,
1.9089086055755615,
0.52323... |
[H:26][c:23]1[c:22]([c:21]([n:20][c:19]([c:24]1[Cl:25])[S:18][C:12]2=[N:11][C:10](=[C:9]([N:13]2[C:14]([H:15])([H:16])[H:17])[C:7](=[O:8])[N:6]([H:33])[C:5]([H:38])([C:1]([H:2])([H:3])[H:4])[C:34]([H:35])([H:36])[H:37])[H:32])[H:31])[C:27]([F:28])([F:29])[F:30] | [
7.112893104553223,
-0.9703999757766724,
-0.3731729984283447,
7.878024101257324,
-1.6746909618377686,
-0.6868680119514465,
7.04066276550293,
-0.18171100318431854,
-1.117885947227478,
7.415402889251709,
-0.529600977897644,
0.5750190019607544,
5.771697998046875,
-1.6851969957351685,
-0.2254... | [
-1251371.625
] | [
-5.824873924255371,
-3.0794456005096436,
-3.2469096183776855,
3.381443500518799,
-1.3027453422546387,
-0.11351271718740463,
0.6700043082237244,
1.7659175395965576,
-1.2665399312973022,
1.6284027099609375,
1.333043098449707,
2.616706132888794,
4.554181098937988,
-3.1117935180664062,
-1.07... |
[H:26][c:23]1[c:22]([c:21]([n:20][c:19]([c:24]1[Cl:25])[S:18][C:12]2=[N:11][C:10](=[C:9]([N:13]2[C:14]([H:15])([H:16])[H:17])[C:7](=[O:8])[N:6]([H:33])[C:5]([H:38])([C:1]([H:2])([H:3])[H:4])[C:34]([H:35])([H:36])[H:37])[H:32])[H:31])[C:27]([F:28])([F:29])[F:30] | [
6.878016948699951,
0.011998999863862991,
-1.880823016166687,
6.195406913757324,
-0.30170300602912903,
-2.666804075241089,
6.860743999481201,
1.0986249446868896,
-1.8146580457687378,
7.882332801818848,
-0.2997629940509796,
-2.152225971221924,
6.481094837188721,
-0.610755980014801,
-0.5456... | [
-1251368.125
] | [
-1.7149474620819092,
-5.778387546539307,
4.049505233764648,
-1.1156939268112183,
-0.20187772810459137,
-2.0252020359039307,
0.4342915415763855,
3.4293386936187744,
-0.47469839453697205,
3.2488200664520264,
0.6323853135108948,
-1.4995644092559814,
4.984040260314941,
-0.5259673595428467,
-... |
[H:27][c:24]1[c:23]([c:22]([n:21][c:20]([c:25]1[Cl:26])[S:19][C:13]2=[N:12][C:11](=[C:10]([N:14]2[C:15]([H:16])([H:17])[H:18])[C:8](=[O:9])[N:7]([H:34])[C:6]([H:35])([H:36])[C:3]([H:4])([H:5])[C:1]([H:2])([H:37])[H:38])[H:33])[H:32])[C:28]([F:29])([F:30])[F:31] | [
-5.980639934539795,
-2.8651010990142822,
-1.380260944366455,
-5.982399940490723,
-3.9445419311523438,
-1.5088740587234497,
-5.951251983642578,
-2.5112669467926025,
0.10246700048446655,
-6.788328170776367,
-2.9954819679260254,
0.6076620221138,
-5.027987957000732,
-2.880718946456909,
0.552... | [
-1251372.75
] | [
0.021105242893099785,
-0.7314357757568359,
6.422386646270752,
0.5023458003997803,
-1.7630146741867065,
-2.7273800373077393,
-1.5156464576721191,
5.402846336364746,
-3.0946905612945557,
0.07699417322874069,
-0.8554975390434265,
1.4812588691711426,
-0.4251156449317932,
-0.28853872418403625,
... |
[H:26][c:23]1[c:22]([c:21]([n:20][c:19]([c:24]1[Cl:25])[S:18][C:12]2=[N:11][C:10](=[C:9]([N:13]2[C:14]([H:15])([H:16])[H:17])[C:7](=[O:8])[N:6]([H:33])[C:5]([H:38])([C:1]([H:2])([H:3])[H:4])[C:34]([H:35])([H:36])[H:37])[H:32])[H:31])[C:27]([F:28])([F:29])[F:30] | [
-7.403159141540527,
-0.17021000385284424,
0.4406239986419678,
-8.405082702636719,
-0.5187479853630066,
0.20723000168800354,
-7.128323078155518,
-0.5403429865837097,
1.425266981124878,
-7.41155481338501,
0.9184520244598389,
0.46438300609588623,
-6.412792205810547,
-0.6763709783554077,
-0.... | [
-1251368.625
] | [
4.340088367462158,
-5.703614234924316,
-2.388338327407837,
-3.616046190261841,
0.05678896978497505,
-0.08821678161621094,
-0.1680462509393692,
-0.16472239792346954,
2.2933707237243652,
-0.47321492433547974,
2.9570107460021973,
0.1664833426475525,
-4.863442420959473,
-0.8507341146469116,
... |
[H:27][c:24]1[c:23]([c:22]([n:21][c:20]([c:25]1[Cl:26])[S:19][C:13]2=[N:12][C:11](=[C:10]([N:14]2[C:15]([H:16])([H:17])[H:18])[C:8](=[O:9])[N:7]([H:34])[C:6]([H:35])([H:36])[C:3]([H:4])([H:5])[C:1]([H:2])([H:37])[H:38])[H:33])[H:32])[C:28]([F:29])([F:30])[F:31] | [
-7.311654090881348,
-2.9984829425811768,
-0.026778999716043472,
-7.2953619956970215,
-4.0349249839782715,
0.30010101199150085,
-6.055086135864258,
-2.27414608001709,
0.43731799721717834,
-5.988691806793213,
-2.3150389194488525,
1.5275570154190063,
-5.171894073486328,
-2.7678980827331543,
... | [
-1251372.875
] | [
4.724056243896484,
1.261631727218628,
3.08992600440979,
-1.863216519355774,
-2.2936339378356934,
-0.23100030422210693,
-3.8787174224853516,
3.6074299812316895,
-4.011709690093994,
1.8753712177276611,
-0.5465662479400635,
0.6138556599617004,
1.5951297283172607,
0.8132040500640869,
1.37390... |
[H+:27].[H:33][C:11]1=[N:12]/[C:13](=[S+:19]\[C:20]2=[N:21][C:22](=[C:23]([C-:24]=[C:25]2[Cl:26])[C:28]([F:29])([F:30])[F:31])[H:32])/[N:14]([C-:10]1[C:8](=[O:9])[N+:7](=[C:6]([H:35])[H:36])[H:34])[C:15]([H:16])([H:17])[H:18].[H:4][C-:3]([H:5])[C:1]([H:2])([H:37])[H:38] | [
7.664269924163818,
-0.5532780289649963,
-0.5353670120239258,
7.160274028778076,
0.31034600734710693,
-0.8536670207977295,
7.100039005279541,
-1.3374689817428589,
0.40489500761032104,
7.667252063751221,
-2.2745680809020996,
0.6839600205421448,
6.76271915435791,
-1.0157239437103271,
1.1747... | [
-1251002.375
] | [
92.07646942138672,
37.877906799316406,
-141.26084899902344,
-25.68424415588379,
31.52029800415039,
0.778442919254303,
-55.26880645751953,
-261.876953125,
-103.30818939208984,
-2.4994118213653564,
25.342172622680664,
-8.538494110107422,
-73.06951904296875,
115.66313934326172,
224.12841796... |
[H:26][c:23]1[c:22]([c:21]([n:20][c:19]([c:24]1[Cl:25])[S:18][C:12]2=[N:11][C:10](=[C:9]([N:13]2[C:14]([H:15])([H:16])[H:17])[C:7](=[O:8])[N:6]([H:33])[C:5]([H:38])([C:1]([H:2])([H:3])[H:4])[C:34]([H:35])([H:36])[H:37])[H:32])[H:31])[C:27]([F:28])([F:29])[F:30] | [
6.559609889984131,
-2.0468668937683105,
-0.8540189862251282,
7.671905994415283,
-2.452569007873535,
-1.0033730268478394,
5.98087215423584,
-2.6749958992004395,
-1.4070600271224976,
6.512935161590576,
-1.1525150537490845,
-1.528939962387085,
6.165480136871338,
-1.959710955619812,
0.367363... | [
-1250991.125
] | [
133.09446716308594,
-22.324548721313477,
-240.95526123046875,
-53.419517517089844,
18.81136131286621,
16.38631248474121,
-37.06917190551758,
-56.06842041015625,
-39.624855041503906,
2.364224672317505,
-0.6996699571609497,
32.604957580566406,
-77.60860443115234,
81.74820709228516,
373.369... |
[H:27][c:24]1[c:23]([c:22]([n:21][c:20]([c:25]1[Cl:26])[S:19][C:13]2=[N:12][C:11](=[C:10]([N:14]2[C:15]([H:16])([H:17])[H:18])[C:8](=[O:9])[N:7]([H:34])[C:6]([H:35])([H:36])[C:3]([H:4])([H:5])[C:1]([H:2])([H:37])[H:38])[H:33])[H:32])[C:28]([F:29])([F:30])[F:31] | [
-7.260615825653076,
-0.27819499373435974,
0.421875,
-8.189433097839355,
0.2626760005950928,
0.5848749876022339,
-7.020339012145996,
-0.48805099725723267,
-1.0679839849472046,
-7.8603291511535645,
-1.0316979885101318,
-1.5028769969940186,
-6.952879905700684,
0.48000800609588623,
-1.572407... | [
-1251368.25
] | [
-0.6704027652740479,
0.3504101037979126,
-4.710960865020752,
-1.391074776649475,
1.3802505731582642,
2.019176959991455,
4.539330005645752,
-3.1543076038360596,
4.618535995483398,
-0.43380653858184814,
0.8377801775932312,
-2.2576029300689697,
-1.353464126586914,
-0.06917368620634079,
-2.0... |
[H:27][c:24]1[c:23]([c:22]([n:21][c:20]([c:25]1[Cl:26])[S:19][C:13]2=[N:12][C:11](=[C:10]([N:14]2[C:15]([H:16])([H:17])[H:18])[C:8](=[O:9])[N+:7](=[C:6]([H:35])[H:36])[H:34])[H:33])[H:32])[C:28]([F:29])([F:30])[F:31].[H:4][C-:3]([H:5])[C:1]([H:2])([H:37])[H:38] | [
7.302309036254883,
0.5247740149497986,
-1.172456979751587,
8.381567001342773,
0.8988050222396851,
-0.9770650267601013,
7.184100151062012,
-0.7582160234451294,
-0.6619349718093872,
7.901572227478027,
-1.544240951538086,
-0.9379289746284485,
7.037499904632568,
-0.9428300261497498,
0.300612... | [
-1251003.375
] | [
85.61101531982422,
84.48149108886719,
152.6561737060547,
-45.524173736572266,
1.8139623403549194,
-2.834429979324341,
-86.46540069580078,
-147.41383361816406,
-17.646625518798828,
1.806492805480957,
15.296998023986816,
-12.070463180541992,
5.849541187286377,
7.12889289855957,
110.0127334... |
[H:27][c:24]1[c:23]([c:22]([n:21][c:20]([c:25]1[Cl:26])[S:19][C:13]2=[N:12][C:11](=[C:10]([N:14]2[C:15]([H:16])([H:17])[H:18])[C:8](=[O:9])[N:7]([H:34])[C:6]([H:35])([H:36])[C:3]([H:4])([H:5])[C:1]([H:2])([H:37])[H:38])[H:33])[H:32])[C:28]([F:29])([F:30])[F:31] | [
7.028932094573975,
3.316348075866699,
0.21175900101661682,
6.814208984375,
3.7360639572143555,
-0.7678049802780151,
5.940219879150391,
2.332376003265381,
0.6186190247535706,
6.158289909362793,
1.933081030845642,
1.6125370264053345,
4.977934837341309,
2.8456521034240723,
0.665966987609863... | [
-1251369.375
] | [
-3.745788097381592,
-2.912109613418579,
3.355072021484375,
0.6000361442565918,
1.9169496297836304,
-2.651346445083618,
2.707498550415039,
-1.221854567527771,
-5.936882019042969,
-1.6679438352584839,
0.05310462415218353,
1.1749731302261353,
-1.1315827369689941,
-1.4819964170455933,
1.2470... |
[H:19][c:14]1[c:13]([c:12]2[c:17]([c:8]([c:9]([c:10]([c:11]2[Br:21])[H:22])[H:23])[O:7][S:4](=[O:5])(=[O:6])[C:1]([H:2])([H:3])[H:24])[n:16][c:15]1[H:18])[H:20] | [
4.945831775665283,
0.5550990104675293,
0.0005830000154674053,
4.849386215209961,
1.1550990343093872,
0.8941779732704163,
4.849884986877441,
1.1554269790649414,
-0.8928419947624207,
3.5942139625549316,
-0.6181849837303162,
-0.000012000000424450263,
3.5573320388793945,
-1.35405695438385,
-... | [
-2283218.25
] | [
-17.56304168701172,
-8.252970695495605,
-0.005259116180241108,
0.24026276171207428,
3.040020704269409,
3.6612603664398193,
0.24146044254302979,
3.0435104370117188,
-3.6621272563934326,
7.5027360916137695,
6.024641990661621,
0.007738668005913496,
0.4842003881931305,
5.597616195678711,
-4.... |
[H:11][C:10]1([C:8](=[O:9])[C:7]([C:23](=[O:24])[C:22]([C:13]1([C:14]([H:15])([H:16])[H:17])[C:18]([H:19])([H:20])[H:21])([H:25])[H:26])([H:27])[C:6]([C:28]([F:29])([F:30])[F:31])([C:32]([F:33])([F:34])[F:35])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:36])([H:37])[H:38])[H:12] | [
1.992300033569336,
3.60418701171875,
0.1229579970240593,
1.2689399719238281,
2.395646095275879,
-0.3985770046710968,
0.5415080189704895,
2.393497943878174,
-1.3641459941864014,
1.5128109455108643,
1.2736990451812744,
0.34804099798202515,
2.118786096572876,
1.365839958190918,
1.1489130258... | [
-868538.25
] | [
-2.716111183166504,
4.8273515701293945,
-3.4844319820404053,
9.721102714538574,
-8.98243236541748,
16.677581787109375,
-5.904281139373779,
4.7099199295043945,
-13.160871505737305,
2.1847269535064697,
0.6621838212013245,
-0.8394877910614014,
-2.709547758102417,
-0.07895077764987946,
-2.31... |
[H:11][C:10]1([C:8](=[O:9])[C:7]([C:23](=[O:24])[C:22]([C:13]1([C:14]([H:15])([H:16])[H:17])[C:18]([H:19])([H:20])[H:21])([H:25])[H:26])([H:27])[C:6]([C:28]([F:29])([F:30])[F:31])([C:32]([F:33])([F:34])[F:35])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:36])([H:37])[H:38])[H:12] | [
1.6778019666671753,
3.694180965423584,
0.431196004152298,
0.8944349884986877,
2.5128509998321533,
-0.07458899915218353,
-0.10125000029802322,
2.5953900814056396,
-0.752161979675293,
1.436076045036316,
1.324355959892273,
0.3410089910030365,
2.2735071182250977,
1.3757940530776978,
0.902366... | [
-868540.4375
] | [
-4.34116268157959,
4.8967485427856445,
-2.353853464126587,
15.982468605041504,
-7.609117031097412,
8.24280071258545,
-10.824066162109375,
5.758473873138428,
-8.536210060119629,
5.61123514175415,
-0.11088494211435318,
-0.7236484885215759,
-4.171999454498291,
-1.4733980894088745,
-1.931364... |
[H+:19].[H+:36].[H:33]/[C-:25]=[C:26](\[H:32])/[C:27](=[N:28]\[C:29](=[C-:24]\[C:23]1=[C:34]([C@:6]2([C:20]1([H:21])[H:22])[C:7](=[N+:2]([C:3]([C@:4]2([H:5])[C-:37]([H:52])[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[H:51])[H:50])[C:46]([F:47])([F:48])[F:49])[H:45])[H:44])([H:53])[H:54])[C:1]([H:55])([H:56])[H:57])[c:8]4... | [
4.919704914093018,
0.24001599848270416,
-2.6457700729370117,
3.8956050872802734,
-0.1712390035390854,
-1.9343229532241821,
2.598902940750122,
0.16416600346565247,
-2.578739881515503,
1.5675129890441895,
-0.053050000220537186,
-1.378641963005066,
1.4703320264816284,
-1.2483329772949219,
-... | [
-911103.1875
] | [
141.0167236328125,
75.77318572998047,
118.44975280761719,
-179.51809692382812,
-19.835723876953125,
93.29034423828125,
6.212586402893066,
-293.6663513183594,
105.37250518798828,
-26.64914321899414,
-45.573360443115234,
-30.3898983001709,
1.4074177742004395,
65.07215118408203,
-3.59317302... |
[H:16][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:17])[H:18])[C@@:7]2([C:6]34[C@@:4]([C@@:37]([C:23]([C:20]3([H:21])[H:22])([C:34]4([H:35])[H:36])[c:24]5[c:25]([c:26]([c:27]([n:28][c:29]5[H:30])[H:31])[H:32])[H:33])([H:52])[c:38]6[c:43]([c:42]([c:41]([c:40]([c:39]6[H:51])[H:50])[C:46]([F:47])([F:48])[F:49])[H:45])[H:44]... | [
-4.530497074127197,
-0.9286460280418396,
2.543386936187744,
-3.5099780559539795,
-0.11046499758958817,
1.9468300342559814,
-2.1288859844207764,
-0.3925110101699829,
2.344243049621582,
-1.3025829792022705,
-0.09747699648141861,
1.0956909656524658,
-1.0836529731750488,
-1.0283490419387817,
... | [
-911756.3125
] | [
-0.1533278524875641,
1.3827372789382935,
2.081281900405884,
0.5844330787658691,
-5.197663307189941,
-5.001236915588379,
2.853454113006592,
3.173548698425293,
4.412114143371582,
-4.837437152862549,
1.2990539073944092,
3.106349468231201,
-1.2322791814804077,
1.2473164796829224,
-0.53242772... |
[H:16][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:17])[H:18])[C@@:7]2([C:6]34[C@@:4]([C@@:37]([C:23]([C:20]3([H:21])[H:22])([C:34]4([H:35])[H:36])[c:24]5[c:25]([c:26]([c:27]([n:28][c:29]5[H:30])[H:31])[H:32])[H:33])([H:52])[c:38]6[c:43]([c:42]([c:41]([c:40]([c:39]6[H:51])[H:50])[C:46]([F:47])([F:48])[F:49])[H:45])[H:44]... | [
-4.496891021728516,
-0.9858599901199341,
2.6027450561523438,
-3.3689088821411133,
-0.17048600316047668,
1.9357329607009888,
-1.9836599826812744,
-0.37143099308013916,
2.300205945968628,
-1.2609670162200928,
-0.17488600313663483,
1.0580530166625977,
-1.0792160034179688,
-1.2390789985656738,... | [
-911185.75
] | [
9.234850883483887,
0.4785013198852539,
32.52000045776367,
-106.12165832519531,
-70.2683334350586,
121.38994598388672,
-20.922426223754883,
-80.97549438476562,
54.86306381225586,
15.528985977172852,
-10.622187614440918,
-73.47450256347656,
-9.578886032104492,
68.07373046875,
48.0158271789... |
[H:16][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:17])[H:18])[C@@:7]2([C:6]34[C@@:4]([C@@:37]([C:23]([C:20]3([H:21])[H:22])([C:34]4([H:35])[H:36])[c:24]5[c:25]([c:26]([c:27]([n:28][c:29]5[H:30])[H:31])[H:32])[H:33])([H:52])[c:38]6[c:43]([c:42]([c:41]([c:40]([c:39]6[H:51])[H:50])[C:46]([F:47])([F:48])[F:49])[H:45])[H:44]... | [
-4.9208269119262695,
-0.041613999754190445,
2.4929699897766113,
-3.643263101577759,
0.48669201135635376,
1.7753490209579468,
-2.346086025238037,
0.179748997092247,
2.310184955596924,
-1.5103720426559448,
0.012602999806404114,
1.1071419715881348,
-1.4670319557189941,
-1.1596219539642334,
... | [
-911183.375
] | [
117.28492736816406,
8.109817504882812,
-131.58763122558594,
-124.45948028564453,
-40.63248825073242,
143.99212646484375,
-18.023725509643555,
-80.47650909423828,
28.900779724121094,
17.031200408935547,
-33.92961120605469,
-47.12409973144531,
-5.219327449798584,
74.90186309814453,
41.6747... |
[H:38][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:39])[H:40])[N:29]2[C:11](=[N:12][N:13]=[C:14]2[N+:15](=[C:16]([H:17])[H:18])[C:23]([H:24])([H:25])[C:21]([H:22])([H:26])[O:20][C-:19]([H:27])[H:28])[C:8](=[C:7]3[N@+:6]([C:43](=[C:42]([S:41]3)[H:55])[c:44]4[c:49]([c:48]([c:47]([c:46]([c:45]4[H:54])[H:53])[Br:52])[H:51]... | [
-3.410391092300415,
-0.6246979832649231,
-2.8084371089935303,
-2.3992929458618164,
-1.0866659879684448,
-2.0523018836975098,
-1.1227070093154907,
-0.26325300335884094,
-1.7661000490188599,
-0.37230101227760315,
-1.0250569581985474,
-2.009660005569458,
-1.184870958328247,
0.4006009995937347... | [
-2748454
] | [
-19.682130813598633,
32.14264678955078,
-44.91041564941406,
-57.30101776123047,
-16.40794563293457,
-20.470623016357422,
-65.54351806640625,
-229.0824737548828,
89.08662414550781,
12.504780769348145,
17.530330657958984,
14.279526710510254,
4.744415283203125,
139.75169372558594,
-69.20023... |
[H:38][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:39])[H:40])[N:29]2[C:11](=[N:12][N:13]=[C:14]2[N:15]3[C:16]([C:19]([O:20][C:21]([C:23]3([H:24])[H:25])([H:22])[H:26])([H:27])[H:28])([H:17])[H:18])/[C:8](=[C:7]\4/[N@+:6]([C:43](=[C:42]([S:41]4)[H:55])[c:44]5[c:49]([c:48]([c:47]([c:46]([c:45]5[H:54])[H:53])[Br:52])[H:5... | [
-0.25799399614334106,
-0.31335899233818054,
-3.5175840854644775,
-1.2548789978027344,
-0.03432599827647209,
-2.6986210346221924,
-1.6147810220718384,
-0.8970170021057129,
-1.529718041419983,
-2.675337076187134,
-1.1599960327148438,
-1.5516200065612793,
-1.012712001800537,
-1.80779898166656... | [
-2749010
] | [
-0.2498963624238968,
-1.6706095933914185,
-0.5004982948303223,
-3.7172062397003174,
0.9585513472557068,
4.926780700683594,
-0.9585288166999817,
-10.302766799926758,
-24.50625228881836,
3.005028247833252,
0.5891265869140625,
4.473598957061768,
-1.8035305738449097,
2.6692428588867188,
3.77... |
[H:38][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:39])[H:40])[N:29]2[C:11](=[N:12][N:13]=[C:14]2[N:15]3[C:16]([C:19]([O:20][C:21]([C:23]3([H:24])[H:25])([H:22])[H:26])([H:27])[H:28])([H:17])[H:18])/[C:8](=[C:7]\4/[N@+:6]([C:43](=[C:42]([S:41]4)[H:55])[c:44]5[c:49]([c:48]([c:47]([c:46]([c:45]5[H:54])[H:53])[Br:52])[H:5... | [
1.5013819932937622,
2.8468050956726074,
-2.4141910076141357,
0.9481160044670105,
1.6473129987716675,
-2.3956539630889893,
1.7026489973068237,
0.41561999917030334,
-2.006895065307617,
1.4455660581588745,
-0.4273090064525604,
-2.6524391174316406,
2.7781500816345215,
0.597868025302887,
-2.0... | [
-2749003.5
] | [
1.244357943534851,
-1.554268717765808,
-1.5097612142562866,
0.4408230483531952,
-3.976506233215332,
0.22312527894973755,
4.039161205291748,
11.663026809692383,
-20.868057250976562,
1.2868601083755493,
-1.312300682067871,
5.198759078979492,
-2.5294830799102783,
-2.5051157474517822,
3.0726... |
[H+:25].[H:38][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:39])[H:40])[N:29]2[C:11](=[N:12][N:13]=[C:14]2[N:15]3[C-:23]([C:21]([O:20][C:19]([C:16]3([H:17])[H:18])([H:27])[H:28])([H:22])[H:26])[H:24])/[C:8](=[C:7]\4/[N@+:6]([C:43](=[C:44]5[C:49](=[C:48]([C-:47]([C:46](=[C:45]5[H:54])[H:53])[Br:52])[H:51])[H:50])[C:42](=... | [
-2.3809690475463867,
-1.2192000150680542,
3.2620749473571777,
-1.2727210521697998,
-0.6549440026283264,
2.5399460792541504,
-1.4443360567092896,
0.6102169752120972,
1.5934549570083618,
-2.567495107650757,
0.8723829984664917,
1.6570580005645752,
-0.870415985584259,
1.1411709785461426,
1.7... | [
-2748428.75
] | [
41.06258010864258,
98.84873962402344,
-96.37570190429688,
-265.0301513671875,
66.34053802490234,
48.44677734375,
-516.7381591796875,
-489.5523986816406,
2.6013023853302,
46.48735046386719,
13.170103073120117,
12.198914527893066,
425.7555847167969,
413.91094970703125,
73.22662353515625,
... |
[H:38][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:39])[H:40])[N:29]2[C:11](=[N:12][N:13]=[C:14]2[N:15]3[C:16]([C:19]([O:20][C:21]([C:23]3([H:24])[H:25])([H:22])[H:26])([H:27])[H:28])([H:17])[H:18])/[C:8](=[C:7]\4/[N@+:6]([C:43](=[C:42]([S:41]4)[H:55])[c:44]5[c:49]([c:48]([c:47]([c:46]([c:45]5[H:54])[H:53])[Br:52])[H:5... | [
-3.7293200492858887,
-1.1889209747314453,
-2.700192928314209,
-2.726996898651123,
-1.4713289737701416,
-1.8887970447540283,
-1.4390339851379395,
-0.7127490043640137,
-1.8729369640350342,
-0.6094470024108887,
-1.3952629566192627,
-2.079885959625244,
-1.4431480169296265,
0.0881820023059845,
... | [
-2749003.5
] | [
2.266925811767578,
-1.82781982421875,
-1.1050974130630493,
3.2772915363311768,
0.4057108759880066,
-0.34833255410194397,
-5.75225305557251,
-12.52523136138916,
-23.010562896728516,
-0.07545498013496399,
4.155767917633057,
3.430293321609497,
2.4473044872283936,
0.8251879811286926,
4.38643... |
[H:25][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[F:26])[H:27])[F:28])[C:15]([H:29])([H:30])[C-:13]([H:14])[H:31])[C:22]([H:23])([H:24])[C:11](=[N+:10]2[C:6](=[C:5]([H:35])[H:36])[C:7](=[N+:8]=[C:9]2[S:32][H:33])[H:34])[H:12].[H:2][N:1]([H:3])[H:4] | [
0.5686709880828857,
2.3791251182556152,
-0.6099939942359924,
1.0993880033493042,
1.9055670499801636,
0.15724800527095795,
-0.02796100080013275,
3.1605629920959473,
-0.4348349869251251,
1.3198519945144653,
2.8290200233459473,
-1.233638048171997,
-0.11830300092697144,
1.1360399723052979,
-... | [
-818595.875
] | [
63.87288284301758,
-15.869274139404297,
-84.7200927734375,
-16.791650772094727,
9.675586700439453,
-1.6785273551940918,
-24.745847702026367,
2.020925998687744,
16.75897789001465,
-22.45611572265625,
-19.72198486328125,
27.973194122314453,
-159.2891387939453,
179.83621215820312,
69.808189... |
[H:25][c:20]1[c:21]2[c:16]([c:17]([c:18]([c:19]1[F:26])[H:27])[F:28])[C:15]([C:13]([C@:11]([C:22]2([H:23])[H:24])([H:12])[N:10]3[C:6](=[C:7]([N:8]=[C:9]3[S:32][H:33])[H:34])[C:5]([H:35])([H:36])[N+:1]([H:2])([H:3])[H:4])([H:14])[H:31])([H:29])[H:30] | [
1.2501519918441772,
0.19996799528598785,
-2.461785078048706,
0.758092999458313,
1.0092109441757202,
-2.8636839389801025,
1.9424190521240234,
-0.14779700338840485,
-3.136441946029663,
1.7623050212860107,
0.5029169917106628,
-1.5995299816131592,
0.2360440045595169,
-0.8714609742164612,
-2.... | [
-818932.5
] | [
4.662721633911133,
1.7305753231048584,
-0.8504565954208374,
5.700121879577637,
-4.368196964263916,
3.6598610877990723,
-2.596637487411499,
3.5367801189422607,
3.6120262145996094,
-6.98125696182251,
-0.7201265692710876,
-7.97707986831665,
-10.462973594665527,
-8.113598823547363,
2.6734216... |
[H+:14].[H:25][c:20]1[c:21]2[c:16]([c:17]([c:18]([c:19]1[F:26])[H:27])[F:28])[C:15]([C-:13]([C@:11]([C:22]2([H:23])[H:24])([H:12])[N:10]3[C:6](=[C:7]([N:8]=[C:9]3[S:32][H:33])[H:34])[C:5]([H:35])([H:36])[N+:1]([H:2])([H:3])[H:4])[H:31])([H:29])[H:30] | [
-2.279633045196533,
-3.3307669162750244,
0.3878119885921478,
-3.054718017578125,
-3.4709389209747314,
-0.2214449942111969,
-1.9294780492782593,
-4.11840295791626,
0.7527490258216858,
-1.5326800346374512,
-3.1246590614318848,
-0.3980109989643097,
-2.485563039779663,
-2.3551950454711914,
1... | [
-818628.375
] | [
53.369632720947266,
-99.91712951660156,
-253.65823364257812,
-33.058502197265625,
-24.802968978881836,
-14.508363723754883,
25.581809997558594,
-97.97265625,
50.87834167480469,
-23.5360107421875,
2.541398286819458,
34.75110626220703,
-32.20592498779297,
286.7177734375,
289.55084228515625... |
[H:9][c:6]1[c:7]([c:2]([c:3]([c:4]([c:5]1[N:10]2[C:14](=[C:13]([C:12](=[N:11]2)[C:20]([F:21])([F:22])[F:23])[H:19])[C:15]([F:16])([F:17])[F:18])[H:24])[H:25])[N:1]([H:26])[H:27])[H:8] | [
-5.282486915588379,
-1.9632569551467896,
0.04675399884581566,
-4.004239082336426,
-1.4841320514678955,
0.025050999596714973,
-3.648021936416626,
-0.3680709898471832,
0.7899540066719055,
-2.348968982696533,
0.08891300112009048,
0.8129389882087708,
-1.3773640394210815,
-0.5574470162391663,
... | [
-744778.5625
] | [
-11.387977600097656,
-5.067685604095459,
1.1064302921295166,
12.767391204833984,
3.7166264057159424,
1.856628179550171,
-2.6255061626434326,
-3.5037014484405518,
-3.808302164077759,
7.056206703186035,
-4.560802936553955,
-2.838942050933838,
-19.439468383789062,
-9.769679069519043,
0.1238... |
[H:39][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:40])[N:13]([H:41])[S:10](=[O:11])(=[O:12])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:42])[H:43])[C:1]([H:44])([H:45])[H:46])[H:8])[H:9])[S:20][C:21]([H:35])([H:36])[C:22](=[O:23])[N:24]([H:34])[C:25]3=[N:26][N:27]=[C:28]([S:29]3)[C:30]([F:31])([F:32])[F:33])[H:37])[H:38] | [
3.598484992980957,
5.682666778564453,
0.08312900364398956,
2.929241895675659,
4.3542680740356445,
0.24285399913787842,
3.3910961151123047,
3.4482669830322266,
1.1959320306777954,
2.769666910171509,
2.225374937057495,
1.3675800561904907,
1.6847889423370361,
1.9080679416656494,
0.572418987... | [
-1652762.125
] | [
-0.21793611347675323,
0.8824595808982849,
0.9279832243919373,
-1.6241811513900757,
-1.981202244758606,
-1.4489487409591675,
-2.7038309574127197,
-2.798562526702881,
-0.2580050230026245,
2.5895023345947266,
1.5487890243530273,
1.887119174003601,
-6.497880458831787,
-9.851911544799805,
0.4... |
[H:39][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:40])[N:13]([H:41])[S:10](=[O:11])(=[O:12])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:42])[H:43])[C:1]([H:44])([H:45])[H:46])[H:8])[H:9])[S:20][C:21]([H:35])([H:36])[C:22](=[O:23])[N:24]([H:34])[C:25]3=[N:26][N:27]=[C:28]([S:29]3)[C:30]([F:31])([F:32])[F:33])[H:37])[H:38] | [
-7.627903938293457,
-0.10937300324440002,
0.9408929944038391,
-6.114128112792969,
0.27662399411201477,
0.5531209707260132,
-5.134120941162109,
0.3291510045528412,
1.521939992904663,
-3.9261720180511475,
0.5496519804000854,
1.2456530332565308,
-3.626844882965088,
0.7961249947547913,
-0.16... | [
-1652358
] | [
26.417949676513672,
-25.868213653564453,
-159.17478942871094,
-193.8060302734375,
-115.68048095703125,
346.14288330078125,
-171.68798828125,
-82.79145812988281,
114.93985748291016,
136.11753845214844,
26.778783798217773,
36.71864318847656,
53.9008903503418,
21.027963638305664,
106.138427... |
[H:39][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:40])[N:13]([H:41])[S:10](=[O:11])(=[O:12])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:42])[H:43])[C:1]([H:44])([H:45])[H:46])[H:8])[H:9])[S:20][C:21]([H:35])([H:36])[C:22](=[O:23])[N:24]([H:34])[C:25]3=[N:26][N:27]=[C:28]([S:29]3)[C:30]([F:31])([F:32])[F:33])[H:37])[H:38] | [
-7.674729824066162,
-0.11716999858617783,
0.8348090052604675,
-6.147251129150391,
0.26073798537254333,
0.5070760250091553,
-5.771820068359375,
0.9377260208129883,
-0.7307140231132507,
-4.561126232147217,
1.1648149490356445,
-0.9720399975776672,
-3.6441810131073,
0.790897011756897,
-0.116... | [
-1652272.25
] | [
-28.277099609375,
12.941418647766113,
-108.52780151367188,
-101.19230651855469,
-7.084219455718994,
38.178897857666016,
-269.75823974609375,
-101.41205596923828,
71.30974578857422,
38.2244758605957,
-108.26099395751953,
120.84830474853516,
50.983177185058594,
-30.300731658935547,
184.076... |
[H:39][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:40])[N:13]([H:41])[S:10](=[O:11])(=[O:12])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:42])[H:43])[C:1]([H:44])([H:45])[H:46])[H:8])[H:9])[S:20][C:21]([H:35])([H:36])[C:22](=[O:23])[N:24]([H:34])[C:25]3=[N:26][N:27]=[C:28]([S:29]3)[C:30]([F:31])([F:32])[F:33])[H:37])[H:38] | [
-7.253174781799316,
-1.361117959022522,
-0.5746409893035889,
-5.804745197296143,
-1.1290730237960815,
-0.2812100052833557,
-5.426424026489258,
-0.12207499891519547,
0.6046450138092041,
-4.0921630859375,
0.11126899719238281,
0.8801180124282837,
-3.1335949897766113,
-0.6712610125541687,
0.... | [
-1652761.5
] | [
-0.7597033381462097,
0.7918912768363953,
-0.44618770480155945,
2.479562520980835,
-0.05103655159473419,
0.5021311640739441,
2.9070568084716797,
-1.202582597732544,
-1.6632634401321411,
-1.4097918272018433,
2.06792950630188,
3.1258230209350586,
11.142085075378418,
0.26144862174987793,
4.6... |
[H:30][c:5]1[c:6]([c:7]([c:8]([c:9]([c:4]1[N+:2](=[O:3])[O-:1])[O-:10])[H:27])[F:28])[H:29].[H:23][C:19]1=[C:20]([S:21][C:17](=[C:18]1[H:24])[C:14]2=[N:13][C:12](=[C:11]([H:25])[H:26])[O+:16]=[N:15]2)[H:22] | [
-2.496859073638916,
-3.2799060344696045,
-0.2893170118331909,
-1.8357210159301758,
-2.2827329635620117,
-0.00395999988541007,
-0.7014260292053223,
-2.130500078201294,
0.40142399072647095,
-2.6646718978881836,
-1.0651949644088745,
-0.16002300381660461,
-3.6055150032043457,
-1.10138499736785... | [
-917963.3125
] | [
42.837242126464844,
-5.43131160736084,
8.87767219543457,
-35.16730880737305,
29.59137725830078,
12.246337890625,
-12.67833137512207,
-33.67104721069336,
-16.93872833251953,
-35.85298156738281,
12.122002601623535,
-63.208251953125,
76.232177734375,
450.6652526855469,
304.2098693847656,
... |
[H:30][c:5]1[c:6]([c:7]([c:8]([c:9]([c:4]1[N+:2](=[O:1])[O-:3])[O:10][C:11]([H:25])([H:26])[C:12]2=[N:13][C:14](=[N:15][O:16]2)[C:17]3=[C:18]([C:19](=[C:20]([S:21]3)[H:22])[H:23])[H:24])[H:27])[F:28])[H:29] | [
-1.6611779928207397,
-2.313477039337158,
0.44698598980903625,
-2.8522980213165283,
-2.242506980895996,
0.2581549882888794,
-3.5880370140075684,
-3.1993300914764404,
0.12868699431419373,
-3.4710819721221924,
-0.9403989911079407,
0.19774700701236725,
-4.853055000305176,
-0.8766859769821167,
... | [
-918255.0625
] | [
6.760461807250977,
-3.873832941055298,
2.728782892227173,
1.454816222190857,
-7.225824356079102,
0.5501415133476257,
-4.962182998657227,
-9.944063186645508,
-1.5979353189468384,
-6.987800121307373,
19.176790237426758,
-0.08622341603040695,
6.96554708480835,
-1.0814735889434814,
-0.767832... |
[H:30][c:5]1[c:6]([c:7]([c:8]([c:9]([c:4]1[N+:2](=[O:3])[O-:1])[O:10][C:11]([H:25])([H:26])[C:12]2=[N:13][C:14](=[N:15][O:16]2)[C:17]3=[C:18]([C:19](=[C:20]([S:21]3)[H:22])[H:23])[H:24])[H:27])[F:28])[H:29] | [
0.01754399947822094,
-0.16084399819374084,
2.5168120861053467,
-0.7600250244140625,
-0.7367910146713257,
1.8225059509277344,
-1.1017400026321411,
-1.7844690084457397,
2.0128390789031982,
-1.5943870544433594,
-0.014674999751150608,
0.8199629783630371,
-1.7630820274353027,
1.20317804813385,
... | [
-917956.6875
] | [
41.59115219116211,
43.13689041137695,
6.039292812347412,
3.1580727100372314,
161.701416015625,
-30.56368064880371,
-65.64825439453125,
-223.5786590576172,
34.05099105834961,
-4.689764499664307,
-148.80921936035156,
-92.39696502685547,
31.20376205444336,
248.02658081054688,
183.6825866699... |
[H:27][C:8]1=[C-:7][C:6](=[C:5]([C:4](=[C:9]1[O:10][C:11]([H:25])([H:26])[C:12]2=[N+:13]=[C:14]([N:15]=[O+:16]2)[C:17]3=[C:18]([C:19](=[C:20]([S:21]3)[H:22])[H:23])[H:24])[N+:2](=[O:3])[O-:1])[H:30])[H:29].[F-:28] | [
-4.5147528648376465,
-2.427057981491089,
-0.985164999961853,
-3.4208080768585205,
-2.0688788890838623,
-0.4749700129032135,
-2.6298251152038574,
-2.7124829292297363,
0.03999299928545952,
-3.2852110862731934,
-0.6694009900093079,
-0.449413001537323,
-4.100707054138184,
-0.008449000306427479... | [
-917992.375
] | [
34.87559509277344,
-16.52399444580078,
11.596170425415039,
-126.97547912597656,
34.3879280090332,
-43.421356201171875,
76.8956527709961,
-98.3436050415039,
37.898284912109375,
-41.59681701660156,
8.826870918273926,
-73.13209533691406,
204.01425170898438,
222.9763946533203,
180.2705535888... |
[H+:25].[H:29][C:6]1=[C-:7][C:8](=[C:9]([C:4](=[C:5]1[H:30])[N+:2](=[O:3])[O-:1])[O:10]/[C:11](=[C:12]\2/[N:13]=[C:14]([N:15]=[O+:16]2)[C-:17]3[C:18](=[C:19]([C:20](=[S+:21]3)[H:22])[H:23])[H:24])/[H:26])[H:27].[F-:28] | [
-5.105541229248047,
-0.8126590251922607,
1.5161540508270264,
-4.206545829772949,
-1.0018800497055054,
0.5298359990119934,
-4.11159086227417,
-1.9205800294876099,
-0.13735300302505493,
-3.429560899734497,
0.07688900083303452,
0.18907999992370605,
-3.8105080127716064,
1.191514015197754,
0.... | [
-918006.375
] | [
77.9203109741211,
-29.32219123840332,
-76.9757080078125,
-126.3905029296875,
58.779563903808594,
140.4149627685547,
-13.868379592895508,
-123.30648803710938,
-52.5556526184082,
40.39186477661133,
-121.18582916259766,
-52.816558837890625,
-147.58026123046875,
248.13662719726562,
182.97930... |
[H:30][c:5]1[c:6]([c:7]([c:8]([c:9]([c:4]1[N+:2](=[O:3])[O-:1])[O:10][C:11]([H:25])([H:26])[C:12]2=[N:13][C:14](=[N:15][O:16]2)[C:17]3=[C:18]([C:19](=[C:20]([S:21]3)[H:22])[H:23])[H:24])[H:27])[F:28])[H:29] | [
-4.651686191558838,
-0.5148839950561523,
-1.9798469543457031,
-3.891871929168701,
-0.8555200099945068,
-1.1020660400390625,
-3.860227108001709,
-1.873407006263733,
-0.6669380068778992,
-3.211658000946045,
0.1547510027885437,
-0.48844000697135925,
-3.563188076019287,
1.3305619955062866,
-... | [
-917984.9375
] | [
-23.552745819091797,
8.126182556152344,
-52.15144729614258,
-71.00322723388672,
125.4255599975586,
-87.53209686279297,
10.69990062713623,
-246.39169311523438,
87.7966537475586,
-31.83692169189453,
-21.45488929748535,
-57.88749313354492,
93.68734741210938,
206.57302856445312,
124.67317199... |
[H:30][c:5]1[c:6]([c:7]([c:8]([c:9]([c:4]1[N+:2](=[O:1])[O-:3])[O:10][C:11]([H:25])([H:26])[C:12]2=[N:13][C:14](=[N:15][O:16]2)[C:17]3=[C:18]([C:19](=[C:20]([S:21]3)[H:22])[H:23])[H:24])[H:27])[F:28])[H:29] | [
-4.328952789306641,
-1.8591480255126953,
-0.1532689929008484,
-4.362618923187256,
-0.8779780268669128,
0.5511369705200195,
-5.138885974884033,
-0.7158359885215759,
1.4701180458068848,
-3.441420078277588,
0.19997000694274902,
0.2863909900188446,
-3.737421989440918,
1.4470210075378418,
0.8... | [
-918256.5
] | [
-3.677414894104004,
-7.149007797241211,
-3.864156723022461,
-5.578417778015137,
-3.4876976013183594,
2.5533525943756104,
-7.298440456390381,
-0.8993373513221741,
8.288917541503906,
13.894042015075684,
14.221080780029297,
-5.377267837524414,
0.9019520878791809,
-6.486808776855469,
-2.2603... |
[H:30][c:5]1[c:6]([c:7]([c:8]([c:9]([c:4]1[N+:2](=[O:3])[O-:1])[O:10][C:11]([H:25])([H:26])[C:12]2=[N:13][C:14](=[N:15][O:16]2)[C:17]3=[C:18]([C:19](=[C:20]([S:21]3)[H:22])[H:23])[H:24])[H:27])[F:28])[H:29] | [
-5.164717197418213,
-0.9990749955177307,
0.8617630004882812,
-4.037836074829102,
-1.1804540157318115,
0.4583060145378113,
-3.5181660652160645,
-2.2670578956604004,
0.33639800548553467,
-3.273250102996826,
-0.006705999840050936,
0.10943499952554703,
-3.6932849884033203,
1.2034989595413208,
... | [
-918255.1875
] | [
-9.31360912322998,
-1.8460115194320679,
3.1448495388031006,
-3.5308616161346436,
-1.0352407693862915,
1.2689826488494873,
2.2695393562316895,
-9.624162673950195,
-0.21218013763427734,
12.111242294311523,
15.694070816040039,
-6.2836503982543945,
0.8170152902603149,
-4.166015625,
-0.823118... |
[H:15][c:12]1[c:13]([c:4]([c:5]([c:6]2[c:11]1[c:10]([c:9]([c:8]([c:7]2[H:23])[S:19](=[O:20])(=[O:22])[O-:21])[H:18])[O:16][H:17])[H:24])[N:3]([H:25])[C:2](=[O:1])[N:26]([H:48])[c:27]3[c:36]([c:35]([c:34]4[c:29]([c:28]3[H:47])[c:30]([c:31]([c:32]([c:33]4[O:39][H:40])[H:41])[S:42](=[O:44])(=[O:45])[O-:43])[H:46])[H:38])[... | [
0.02184399962425232,
6.074781894683838,
-0.00041099998634308577,
0.0165839996188879,
4.847200870513916,
0.000007999999979801942,
0.5081160068511963,
4.156982898712158,
1.0718050003051758,
0.33581799268722534,
2.794011116027832,
1.4023829698562622,
-0.8919979929924011,
2.199326992034912,
... | [
-1500960.25
] | [
0.030477972701191902,
6.427660942077637,
-0.0013885964872315526,
0.003244406310841441,
6.694965362548828,
0.008425258100032806,
7.113209247589111,
-1.2352650165557861,
6.94692850112915,
-14.518877029418945,
-7.107282638549805,
8.103315353393555,
6.741844177246094,
7.123696327209473,
5.80... |
[H:15][c:12]1[c:13]([c:4]([c:5]([c:6]2[c:11]1[c:10]([c:9]([c:8]([c:7]2[H:23])[S:19](=[O:20])(=[O:21])[O-:22])[H:18])[O:16][H:17])[H:24])[N:3]([H:25])[C:2](=[O:1])[N:26]([H:48])[c:27]3[c:36]([c:35]([c:34]4[c:29]([c:28]3[H:47])[c:30]([c:31]([c:32]([c:33]4[O:39][H:40])[H:41])[S:42](=[O:43])(=[O:44])[O-:45])[H:46])[H:38])[... | [
6.174777030944824,
0.9779109954833984,
0.4631029963493347,
4.975072860717773,
0.7799969911575317,
0.2863210141658783,
4.209555149078369,
0.3097360134124756,
1.3130249977111816,
2.809767007827759,
0.17767800390720367,
1.485092043876648,
1.935189962387085,
1.194437026977539,
1.199215054512... | [
-1500958.625
] | [
6.956926345825195,
1.2680660486221313,
1.0905035734176636,
5.930679798126221,
1.1272261142730713,
-0.27662357687950134,
-0.2990332245826721,
-6.417107105255127,
8.809884071350098,
-10.642322540283203,
10.389537811279297,
5.476322174072266,
6.677219390869141,
-2.9724419116973877,
5.213988... |
[H+:25].[H:26][C-:24]([H:27])[C@:23]([H:35])([C:28]([H:33])([H:34])[C:29]([H:30])([H:31])[H:32])[N:14]([c:9]1[n:8][c:7]([n:12][c:11]([n:10]1)[Cl:13])[N:6]([H:36])[C:5]([H:37])([H:38])[C:1]([H:2])([H:3])[H:4])[N:15]([H:22])[C:16](=[O:17])[C:18]([H:19])([H:20])[H:21] | [
-3.126028060913086,
-2.8882570266723633,
1.6354329586029053,
-2.834851026535034,
-3.9328699111938477,
1.8226419687271118,
-4.071512222290039,
-2.583293914794922,
1.6798889636993408,
-2.531294107437134,
-2.277297019958496,
2.171570062637329,
-2.775969982147217,
-2.823003053665161,
-0.0621... | [
-811893.25
] | [
52.116668701171875,
-68.48298645019531,
-110.82778930664062,
-19.452714920043945,
6.871798515319824,
10.316014289855957,
-95.89613342285156,
10.834369659423828,
19.903295516967773,
51.00917434692383,
50.739620208740234,
35.22047424316406,
300.4305419921875,
452.2034912109375,
276.7977294... |
[H:35][C@@:23]([C:24]([H:25])([H:26])[H:27])([C:28]([H:33])([H:34])[C:29]([H:30])([H:31])[H:32])[N:14]([c:9]1[n:8][c:7]([n:12][c:11]([n:10]1)[Cl:13])[N:6]([H:36])[C:5]([H:37])([H:38])[C:1]([H:2])([H:3])[H:4])[N:15]([H:22])[C:16](=[O:17])[C:18]([H:19])([H:20])[H:21] | [
-4.3949809074401855,
-1.1700439453125,
1.0942070484161377,
-3.6512999534606934,
-1.011957049369812,
1.8709959983825684,
-4.786610126495361,
-2.1798579692840576,
1.181555986404419,
-5.2103590965271,
-0.4666759967803955,
1.2463459968566895,
-3.7625739574432373,
-0.9683539867401123,
-0.2811... | [
-812358.8125
] | [
3.0985682010650635,
-0.3556087613105774,
-6.01861572265625,
1.3801095485687256,
0.15623903274536133,
2.403733968734741,
-1.8761847019195557,
-2.7917726039886475,
1.5107170343399048,
-2.080447196960449,
1.090499997138977,
1.2295149564743042,
-3.1319916248321533,
-5.22827672958374,
4.76307... |
[H+:27].[H:25][C-:24]([H:26])[C@:23]([H:35])([C:28]([H:33])([H:34])[C:29]([H:30])([H:31])[H:32])[N:14]([c:9]1[n:8][c:7]([n:12][c:11]([n:10]1)[Cl:13])[N:6]([H:36])[C:5]([H:37])([H:38])[C:1]([H:2])([H:3])[H:4])[N:15]([H:22])[C:16](=[O:17])[C:18]([H:19])([H:20])[H:21] | [
-2.0762999057769775,
-3.7214410305023193,
-1.2256180047988892,
-1.456017017364502,
-3.0510599613189697,
-1.985360026359558,
-3.0017900466918945,
-3.720302104949951,
-1.6629220247268677,
-1.6031299829483032,
-4.732699871063232,
-1.394642949104309,
-2.033329963684082,
-3.3667869567871094,
... | [
-811853
] | [
52.74032211303711,
-99.71735382080078,
-335.310791015625,
-22.038747787475586,
-21.575075149536133,
41.62273025512695,
-59.77857971191406,
-10.636932373046875,
-26.95395851135254,
-13.315247535705566,
18.38187599182129,
5.886247158050537,
-2.6674962043762207,
142.2673797607422,
422.80056... |
[H:35][C@@:23]([C:24]([H:25])([H:26])[H:27])([C:28]([H:33])([H:34])[C:29]([H:30])([H:31])[H:32])[N:14]([c:9]1[n:8][c:7]([n:12][c:11]([n:10]1)[Cl:13])[N:6]([H:36])[C:5]([H:37])([H:38])[C:1]([H:2])([H:3])[H:4])[N:15]([H:22])[C:16](=[O:17])[C:18]([H:19])([H:20])[H:21] | [
-3.2077720165252686,
-2.32948899269104,
0.9100819826126099,
-3.053607940673828,
-3.121350049972534,
1.6393840312957764,
-4.275976181030273,
-2.16477108001709,
0.7965829968452454,
-2.7481420040130615,
-1.41765296459198,
1.2828099727630615,
-2.5889389514923096,
-2.7108309268951416,
-0.4329... | [
-812358
] | [
2.356391191482544,
-0.7201929688453674,
-5.929651737213135,
-0.43429628014564514,
-1.6440401077270508,
2.191862106323242,
-3.6734814643859863,
0.5656746029853821,
0.9554883241653442,
0.5555974841117859,
2.50451922416687,
1.8503254652023315,
-6.333651542663574,
2.5676441192626953,
2.93386... |
[H+:25].[H:26][C-:24]([H:27])[C@:23]([H:35])([C:28]([H:33])([H:34])[C:29]([H:30])([H:31])[H:32])[N:14]([c:9]1[n:8][c:7]([n:12][c:11]([n:10]1)[Cl:13])[N:6]([H:36])[C:5]([H:37])([H:38])[C:1]([H:2])([H:3])[H:4])[N:15]([H:22])[C:16](=[O:17])[C:18]([H:19])([H:20])[H:21] | [
-1.381824016571045,
-3.846484899520874,
-0.32653799653053284,
-2.177946090698242,
-4.05178689956665,
-0.994903028011322,
-0.7543789744377136,
-4.696231842041016,
-0.2733849883079529,
-0.7316359877586365,
-3.2155139446258545,
-1.007675051689148,
-1.7631239891052246,
-3.378632068634033,
0.... | [
-812004.625
] | [
75.78701782226562,
-91.1989517211914,
-299.3044128417969,
-23.499286651611328,
-20.201478958129883,
-20.26384735107422,
9.021117210388184,
-29.570112228393555,
10.042914390563965,
-11.84827995300293,
4.9183173179626465,
28.535995483398438,
-92.9036865234375,
165.33349609375,
387.25585937... |
[H:35][C@@:23]([C:24]([H:25])([H:26])[H:27])([C:28]([H:33])([H:34])[C:29]([H:30])([H:31])[H:32])[N:14]([c:9]1[n:8][c:7]([n:12][c:11]([n:10]1)[Cl:13])[N:6]([H:36])[C:5]([H:37])([H:38])[C:1]([H:2])([H:3])[H:4])[N:15]([H:22])[C:16](=[O:17])[C:18]([H:19])([H:20])[H:21] | [
-3.2923150062561035,
-2.653909921646118,
1.5677369832992554,
-3.1450250148773193,
-3.67761492729187,
1.9037539958953857,
-4.338389873504639,
-2.391601085662842,
1.7008039951324463,
-2.6828150749206543,
-1.996561050415039,
2.182429075241089,
-2.896230936050415,
-2.5090179443359375,
0.0997... | [
-812356.9375
] | [
0.8557940125465393,
1.4892430305480957,
-6.553369998931885,
-0.12676309049129486,
-2.062973976135254,
1.6185176372528076,
-3.219128131866455,
0.3467637300491333,
1.7835685014724731,
1.1167137622833252,
1.4870420694351196,
2.0999646186828613,
-5.5674333572387695,
1.4166648387908936,
5.372... |
[H+:36].[H:35][C@@:23]([C:24]([H:25])([H:26])[H:27])([C:28]([H:33])([H:34])[C:29]([H:30])([H:31])[H:32])[N:14]([C:9]1=[N:8]/[C:7](=[N:6]/[C:5]([H:37])([H:38])[C:1]([H:2])([H:3])[H:4])/[N-:12][C:11](=[N:10]1)[Cl:13])[N:15]([H:22])[C:16](=[O:17])[C:18]([H:19])([H:20])[H:21] | [
3.7240219116210938,
1.8346660137176514,
-0.39170199632644653,
3.2574329376220703,
1.0781079530715942,
-1.0274369716644287,
4.839573860168457,
1.5511679649353027,
-0.3410080075263977,
3.7862589359283447,
2.7064859867095947,
-1.1043360233306885,
3.0222949981689453,
1.9463239908218384,
0.70... | [
-811995.875
] | [
114.4654312133789,
-58.47159194946289,
-224.26914978027344,
6.907479763031006,
-9.830744743347168,
-11.493287086486816,
-40.179351806640625,
4.826929569244385,
14.232465744018555,
-10.616718292236328,
-6.1745524406433105,
26.404373168945312,
-95.4620361328125,
114.9137191772461,
312.0377... |
[H:35][C@@:23]([C:24]([H:25])([H:26])[H:27])([C:28]([H:33])([H:34])[C:29]([H:30])([H:31])[H:32])[N:14]([c:9]1[n:8][c:7]([n:12][c:11]([n:10]1)[Cl:13])[N:6]([H:36])[C:5]([H:37])([H:38])[C:1]([H:2])([H:3])[H:4])[N:15]([H:22])[C:16](=[O:17])[C:18]([H:19])([H:20])[H:21] | [
-3.558732032775879,
-1.8029530048370361,
0.9735440015792847,
-3.515413999557495,
-2.605104923248291,
1.706583023071289,
-4.590439796447754,
-1.47530996799469,
0.8776509761810303,
-2.956747055053711,
-0.9712700247764587,
1.330741047859192,
-3.031466007232666,
-2.2832679748535156,
-0.37682... | [
-812356.5625
] | [
2.027604579925537,
-1.2064839601516724,
-5.96378231048584,
-0.6136564612388611,
-1.470616102218628,
2.195802688598633,
-3.4687376022338867,
1.1754546165466309,
0.9857339262962341,
0.9770845174789429,
2.3772807121276855,
1.8570016622543335,
-5.705376148223877,
3.6820881366729736,
3.026776... |
[H:35][C@@:23]([C:24]([H:25])([H:26])[H:27])([C:28]([H:33])([H:34])[C:29]([H:30])([H:31])[H:32])[N:14]([c:9]1[n:8][c:7]([n:12][c:11]([n:10]1)[Cl:13])[N:6]([H:36])[C:5]([H:37])([H:38])[C:1]([H:2])([H:3])[H:4])[N:15]([H:22])[C:16](=[O:17])[C:18]([H:19])([H:20])[H:21] | [
-0.27006998658180237,
-3.927103042602539,
0.9625089764595032,
0.5542250275611877,
-4.743760108947754,
0.7808330059051514,
-0.9267119765281677,
-4.1342878341674805,
1.5642859935760498,
0.2419389933347702,
-3.076317071914673,
1.2305890321731567,
-0.920490026473999,
-3.8000431060791016,
-0.... | [
-811918.1875
] | [
150.27586364746094,
-54.87309646606445,
-231.174072265625,
-37.1478385925293,
27.260440826416016,
22.81657600402832,
-158.78451538085938,
-62.58903884887695,
149.08876037597656,
20.253990173339844,
51.7601203918457,
1.3474555015563965,
-57.95966339111328,
118.0562973022461,
239.759887695... |
[H:47][c:40]1[c:39]([c:38]([c:43]([c:42]([c:41]1[H:46])[Br:45])[H:44])[C:37]([H:49])([H:50])[N:35]([H:36])[C:33](=[C:24]([H:32])[C:21]([H:22])([H:23])[C@@:19]2([C@:30]([C:6]3=[N+:5]=[c:4]4[c:3]([c:2]([c:10]([c:9]([c:8]4=[N+:7]3[C:16]2([H:17])[H:18])[H:15])[C:11]([H:12])([H:13])[H:14])[C:1]([H:52])([H:53])[H:54])[H:51])... | [
-1.1540659666061401,
-4.655123233795166,
-0.06860300153493881,
0.04919600114226341,
-3.6555299758911133,
-0.296891987323761,
-0.23398299515247345,
-2.3038270473480225,
-0.8309900164604187,
0.6884840130805969,
-1.499493956565857,
-0.9532600045204163,
0.633437991142273,
-0.34162500500679016,... | [
-2358754
] | [
99.91790008544922,
26.461835861206055,
-194.19947814941406,
-174.59373474121094,
65.50276184082031,
-24.335769653320312,
-237.5950927734375,
-228.07554626464844,
30.05317497253418,
26.22059440612793,
61.40696716308594,
-62.45785903930664,
-2.597358465194702,
147.2316436767578,
-22.462898... |
[H:47][c:40]1[c:39]([c:38]([c:43]([c:42]([c:41]1[H:46])[Br:45])[H:44])[C:37]([H:49])([H:50])[N:35]([H:36])[C:33](=[O:34])[C@:24]2([C:21]([C@@:19]3([C@:30]([N:25]2[C:26]([H:27])([H:28])[H:29])([C:6]4=[N:5][c:4]5[c:3]([c:2]([c:10]([c:9]([c:8]5[N:7]4[C:16]3([H:17])[H:18])[H:15])[C:11]([H:12])([H:13])[H:14])[C:1]([H:52])([... | [
-3.688735008239746,
-1.9965250492095947,
-1.6628940105438232,
-2.326849937438965,
-1.9279760122299194,
-1.036736011505127,
-1.2620609998703003,
-1.4428130388259888,
-1.773131012916565,
0.0009410000056959689,
-1.418146014213562,
-1.1967359781265259,
1.2189940214157104,
-1.0608940124511719,
... | [
-2359300.5
] | [
1.220350980758667,
-0.6603860855102539,
1.3974248170852661,
1.1623986959457397,
1.2752022743225098,
-4.554543972015381,
0.6925906538963318,
-4.508584022521973,
3.727180242538452,
1.649734377861023,
-5.171172142028809,
15.117136001586914,
9.752738952636719,
2.4338183403015137,
-10.5441293... |
[H:47][c:40]1[c:39]([c:38]([c:43]([c:42]([c:41]1[H:46])[Br:45])[H:44])[C:37]([H:49])([H:50])[N:35]([H:36])[C:33](=[O:34])[C@:24]2([C:21]([C@@:19]3([C@:30]([N:25]2[C:26]([H:27])([H:28])[H:29])([C:6]4=[N:5][c:4]5[c:3]([c:2]([c:10]([c:9]([c:8]5[N:7]4[C:16]3([H:17])[H:18])[H:15])[C:11]([H:12])([H:13])[H:14])[C:1]([H:52])([... | [
-3.5769360065460205,
-2.214462995529175,
-2.6719300746917725,
-2.4561829566955566,
-2.2056000232696533,
-1.6754679679870605,
-1.1524219512939453,
-2.085966110229492,
-2.1198511123657227,
-0.12464100122451782,
-2.0675840377807617,
-1.1870390176773071,
1.237426996231079,
-1.9251749515533447,... | [
-2359301.75
] | [
0.2643894851207733,
-0.09126434475183487,
1.2863596677780151,
2.498250961303711,
0.7813766002655029,
-3.587376594543457,
-0.8272026777267456,
-0.13250364363193512,
3.4834988117218018,
-4.257384300231934,
-1.9181058406829834,
16.297653198242188,
13.7764310836792,
-0.9292212128639221,
-4.7... |
[H:51][c:3]1[c:2]([c:10]([c:9]([c:8]2[c:4]1[N:5]=[C:6]([N+:7]2=[C:16]([H:17])[H:18])[C@@:30]3([C-:19]([C:21]([C@:24]([N:25]3[C:26]([H:27])([H:28])[H:29])([H:32])[C:33](=[O:34])[N+:35](=[C:37]([H:49])[H:50])[H:36])([H:22])[H:23])[H:20])[H:31])[H:15])[C:11]([H:12])([H:13])[H:14])[C:1]([H:52])([H:53])[H:54].[H:44][C:43]1=... | [
-3.480289936065674,
-2.2864511013031006,
-2.617793083190918,
-2.2602810859680176,
-2.26202392578125,
-1.706184983253479,
-0.9505419731140137,
-2.039017915725708,
-2.171967029571533,
-0.029850000515580177,
-2.1180779933929443,
-1.2360600233078003,
1.3005030155181885,
-2.1055150032043457,
... | [
-2358717.25
] | [
73.88249206542969,
119.39392852783203,
-31.798044204711914,
-54.32106018066406,
13.63831901550293,
-12.707768440246582,
-149.89146423339844,
-30.64823341369629,
-42.6341552734375,
62.7150764465332,
0.03094637207686901,
-10.841733932495117,
50.92521667480469,
21.56669807434082,
181.289047... |
[H:47][c:40]1[c:39]([c:38]([c:43]([c:42]([c:41]1[H:46])[Br:45])[H:44])[C:37]([H:49])([H:50])[N:35]([H:36])[C:33](=[O:34])[C@:24]2([C:21]([C@@:19]3([C@:30]([N:25]2[C:26]([H:27])([H:28])[H:29])([C:6]4=[N:5][c:4]5[c:3]([c:2]([c:10]([c:9]([c:8]5[N:7]4[C:16]3([H:17])[H:18])[H:15])[C:11]([H:12])([H:13])[H:14])[C:1]([H:52])([... | [
1.275465965270996,
4.547651767730713,
-0.5420889854431152,
0.17871899902820587,
3.5228750705718994,
-0.535181999206543,
0.42821601033210754,
2.25606107711792,
-1.028607964515686,
-0.5997340083122253,
1.3239779472351074,
-1.0400559902191162,
-0.618798017501831,
0.02276100032031536,
-1.492... | [
-2359298.5
] | [
-2.144305944442749,
-1.0113404989242554,
0.04876451939344406,
2.8643743991851807,
-2.6374924182891846,
-2.446812391281128,
-4.534896373748779,
2.11639404296875,
-1.3049343824386597,
-14.687873840332031,
4.553837299346924,
5.330092430114746,
4.2152276039123535,
-11.367047309875488,
-7.993... |
[H:47][c:40]1[c:39]([c:38]([c:43]([c:42]([c:41]1[H:46])[Br:45])[H:44])[C:37]([H:49])([H:50])[N:35]([H:36])[C:33](=[O:34])[C@:24]2([C:21]([C@@:19]3([C@:30]([N:25]2[C:26]([H:27])([H:28])[H:29])([C:6]4=[N:5][c:4]5[c:3]([c:2]([c:10]([c:9]([c:8]5[N:7]4[C:16]3([H:17])[H:18])[H:15])[C:11]([H:12])([H:13])[H:14])[C:1]([H:52])([... | [
3.5581231117248535,
2.2732930183410645,
-2.6768569946289062,
2.4440178871154785,
2.2384119033813477,
-1.6734789609909058,
1.1373549699783325,
2.1308610439300537,
-2.1122710704803467,
0.11572399735450745,
2.0885488986968994,
-1.173598051071167,
-1.247128963470459,
1.9489779472351074,
-1.3... | [
-2359301.75
] | [
-0.2779789865016937,
0.02126888558268547,
1.2881242036819458,
-2.6000311374664307,
-0.6955575346946716,
-3.626924991607666,
0.93080073595047,
0.08683767169713974,
3.419447660446167,
4.328185081481934,
1.4748886823654175,
16.387399673461914,
-13.808537483215332,
1.0850191116333008,
-4.554... |
[H:51][c:3]1[c:2]([c:10]([c:9]([c:8]2[c:4]1[N:5]=[C:6]([N+:7]2=[C:16]([H:17])[H:18])[C@@:30]3([C-:19]([C:21]([C@:24]([N:25]3[C:26]([H:27])([H:28])[H:29])([H:32])[C:33](=[O:34])[N+:35](=[C:37]([H:49])[H:50])[H:36])([H:22])[H:23])[H:20])[H:31])[H:15])[C:11]([H:12])([H:13])[H:14])[C:1]([H:52])([H:53])[H:54].[H:48][C:39]1=... | [
-3.420952081680298,
-2.4534060955047607,
-1.7383320331573486,
-2.063076972961426,
-2.3274359703063965,
-1.0193239450454712,
-0.8620330095291138,
-1.9565049409866333,
-1.6826859712600708,
0.19521500170230865,
-1.987725019454956,
-0.9268609881401062,
1.4709279537200928,
-1.9184969663619995,
... | [
-2358757.25
] | [
86.04293060302734,
-76.9856948852539,
-102.64945983886719,
-50.001197814941406,
14.274222373962402,
-39.610572814941406,
-176.3268585205078,
-41.63797378540039,
-45.83699035644531,
84.01074981689453,
9.727792739868164,
-42.9200553894043,
64.29234313964844,
17.108741760253906,
167.4001159... |
[H:47][c:40]1[c:39]([c:38]([c:43]([c:42]([c:41]1[H:46])[Br:45])[H:44])[C:37]([H:49])([H:50])[N:35]([H:36])[C:33](=[O:34])[C@:24]2([C:21]([C@@:19]3([C@:30]([N:25]2[C:26]([H:27])([H:28])[H:29])([C:6]4=[N:5][c:4]5[c:3]([c:2]([c:10]([c:9]([c:8]5[N:7]4[C:16]3([H:17])[H:18])[H:15])[C:11]([H:12])([H:13])[H:14])[C:1]([H:52])([... | [
-3.863621950149536,
-2.226701021194458,
-0.8644090294837952,
-2.4170289039611816,
-2.060106039047241,
-0.505774974822998,
-1.568640947341919,
-1.4118759632110596,
-1.3843530416488647,
-0.22249099612236023,
-1.3002029657363892,
-1.0626870393753052,
0.8313329815864563,
-0.8018789887428284,
... | [
-2359305
] | [
0.9928037524223328,
-0.9272077083587646,
0.7634137868881226,
0.9404568672180176,
1.040212869644165,
-4.14202880859375,
0.9815953969955444,
-2.9749131202697754,
2.851670742034912,
4.4357805252075195,
-5.586765766143799,
14.72158145904541,
9.368626594543457,
6.197584629058838,
-11.90239620... |
[H:47][c:40]1[c:39]([c:38]([c:43]([c:42]([c:41]1[H:46])[Br:45])[H:44])[C:37]([H:49])([H:50])[N:35]([H:36])[C:33](=[O:34])[C@:24]2([C:21]([C@@:19]3([C@:30]([N:25]2[C:26]([H:27])([H:28])[H:29])([C:6]4=[N:5][c:4]5[c:3]([c:2]([c:10]([c:9]([c:8]5[N:7]4[C:16]3([H:17])[H:18])[H:15])[C:11]([H:12])([H:13])[H:14])[C:1]([H:52])([... | [
3.117682933807373,
2.7561519145965576,
-0.7348999977111816,
1.6562329530715942,
2.4872870445251465,
-0.5372629761695862,
1.0277279615402222,
1.5288900136947632,
-1.3111120462417603,
-0.3308350145816803,
1.3043359518051147,
-1.1331559419631958,
-1.1801940202713013,
0.42283201217651367,
-1... | [
-2359304.5
] | [
-0.437175452709198,
1.183924913406372,
-0.014891540631651878,
0.13321276009082794,
-3.092036724090576,
-3.039320945739746,
-1.7332470417022705,
2.8593430519104004,
1.6666513681411743,
-8.205753326416016,
8.957484245300293,
11.897451400756836,
-7.795149803161621,
-10.608283996582031,
-9.3... |
[H:9][c:6]1[c:7]([c:2]([c:3]([c:4]([c:5]1[O:10][C:11]2=[N:12][N:13]3[C:17](=[N:16][N:15]=[C:14]3[C:22]([F:23])([F:24])[F:25])[C:18](=[C:19]2[H:20])[H:21])[H:26])[H:27])[F:1])[H:8] | [
4.920732021331787,
1.5631719827651978,
-0.0021269998978823423,
3.9790329933166504,
0.6041569709777832,
-0.0006169999833218753,
3.504578113555908,
0.13265299797058105,
1.2108310461044312,
2.5387139320373535,
-0.8565409779548645,
1.2092540264129639,
2.073184013366699,
-1.3548389673233032,
... | [
-724517.1875
] | [
0.1640464812517166,
0.4091770350933075,
0.0030226579401642084,
-3.6592600345611572,
-3.9352004528045654,
-0.038535624742507935,
2.609490394592285,
3.124307632446289,
-4.164278507232666,
-3.8808910846710205,
-5.6264801025390625,
-5.894399642944336,
9.273067474365234,
7.033499240875244,
-0... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]2=[N:13][N:14]=[C:15]3[N:20]2[C:19](=[C:18]([C:17](=[C:16]3[H:24])[H:23])[H:22])[Cl:21])[H:25])[H:26])[N+:2](=[O:3])[O-:1])[H:10] | [
-5.02006196975708,
-0.2578260004520416,
-1.0741289854049683,
-4.473727226257324,
-0.12831799685955048,
-0.000018999999156221747,
-5.020215034484863,
-0.25702399015426636,
1.0741100311279297,
-3.0678610801696777,
0.19789400696754456,
-0.00003899999865097925,
-2.404287099838257,
0.3519439995... | [
-810165.8125
] | [
-3.852616310119629,
-0.7786113023757935,
-5.13865327835083,
-12.592375755310059,
-3.093755006790161,
0.0018463233718648553,
-3.8536834716796875,
-0.774821400642395,
5.1382551193237305,
30.865266799926758,
6.610926151275635,
-0.0043507772497832775,
-8.005491256713867,
-1.9767221212387085,
... |
[H+:25].[H:11][c:8]1[c:7]([c:6]([c:5]([c:4]([c:9]1[H:10])[N+:2](=[O:3])[O-:1])[H:26])[C:13]2=[N:14][N:15]=[C:16]3[N:21]2[C:20](=[C:19]([C:18](=[C-:17]3)[H:24])[H:23])[Cl:22])[H:12] | [
5.207470893859863,
0.007089000195264816,
-0.33855798840522766,
4.241147994995117,
0.5150330066680908,
-0.6685119867324829,
4.07639217376709,
1.5136719942092896,
-1.4854329824447632,
2.985466957092285,
-0.0078039998188614845,
0.014913000166416168,
1.7313510179519653,
0.4751630127429962,
-... | [
-809963
] | [
114.22201538085938,
-41.0948371887207,
16.796504974365234,
-142.16635131835938,
105.62769317626953,
-56.558773040771484,
18.64297866821289,
-75.67020416259766,
57.32828140258789,
-28.814319610595703,
66.75568389892578,
-82.56627655029297,
-60.714908599853516,
81.19889068603516,
49.636547... |
[H:26][c:6]1[c:7]([c:8]([c:9]2[c:4]([c:5]1[H:27])[N:3]([c:16]3[c:15]([c:14]([c:13]([c:12]([c:11]3[S:10]2)[H:23])[H:22])[C:18]([F:19])([F:20])[F:21])[H:17])[C:2](=[O:1])[C:28]([H:43])([H:44])[N+:29]4([C:30]([C:32]([C:35]([C:38]4([H:39])[H:40])([H:36])[H:37])([H:33])[H:34])([H:31])[H:41])[H:42])[H:24])[H:25] | [
-1.2501749992370605,
-2.5661349296569824,
0.8372099995613098,
-0.612080991268158,
-1.5907089710235596,
0.45968300104141235,
-1.0929009914398193,
-0.3529520034790039,
0.3514010012149811,
-2.4859869480133057,
-0.10200200229883194,
0.566431999206543,
-3.1199231147766113,
-0.5151079893112183,
... | [
-1014800.5
] | [
-3.6702892780303955,
1.935774564743042,
2.1296443939208984,
10.3368501663208,
-12.770049095153809,
-5.948359489440918,
-9.817893028259277,
7.175699710845947,
1.1972559690475464,
-12.816486358642578,
-0.9910688996315002,
3.1215884685516357,
0.3943708837032318,
1.446190595626831,
-0.782662... |
[H:26][c:6]1[c:7]([c:8]([c:9]2[c:4]([c:5]1[H:27])[N:3]([c:16]3[c:15]([c:14]([c:13]([c:12]([c:11]3[S:10]2)[H:23])[H:22])[C:18]([F:19])([F:20])[F:21])[H:17])[C:2](=[O:1])[C:28]([H:43])([H:44])[N+:29]4([C:30]([C:32]([C:35]([C:38]4([H:39])[H:40])([H:36])[H:37])([H:33])[H:34])([H:31])[H:41])[H:42])[H:24])[H:25] | [
0.5156480073928833,
1.909978985786438,
0.2868080139160156,
1.0445810556411743,
0.8633300065994263,
-0.06996700167655945,
0.4152739942073822,
-0.2969839870929718,
-0.23738600313663483,
1.0453989505767822,
-1.513532042503357,
-0.6246299743652344,
1.7442259788513184,
-1.617756962776184,
-1.... | [
-1014800.25
] | [
-4.82899284362793,
-0.5592438578605652,
-0.7663071751594543,
14.767309188842773,
8.399445533752441,
5.067960739135742,
-8.398407936096191,
-7.135171890258789,
-0.19600316882133484,
9.098530769348145,
-9.634759902954102,
-4.9279866218566895,
-2.0457475185394287,
-0.19696013629436493,
2.15... |
[H:33][c:32]1[c:31]([c:30]([c:29]([c:28]([c:27]1[N:20]2[C:19]3=[C:23]([C:22](=[N:21]2)[H:26])[C:24](=[O:25])[N:16]([N:17]=[N:18]3)[C:15]([H:38])([H:39])[C:13](=[O:14])[N:12]([H:40])[c:7]4[c:8]([c:9]([c:4]([c:5]([c:6]4[H:41])[H:42])[O:3][C:2]([H:43])([H:44])[C:1]([H:45])([H:46])[H:47])[H:10])[H:11])[H:37])[H:36])[F:35])... | [
-10.037199020385742,
-1.7980589866638184,
-1.0477110147476196,
-8.99370288848877,
-0.886106014251709,
-0.42183399200439453,
-7.7230682373046875,
-1.4530880451202393,
-0.6728670001029968,
-6.613356113433838,
-0.8148339986801147,
-0.220537006855011,
-6.610051155090332,
0.3785090148448944,
... | [
-895106.375
] | [
9.00469970703125,
4.373063564300537,
3.2954962253570557,
-8.055920600891113,
1.6186860799789429,
0.4498554468154907,
1.1251615285873413,
-3.636068820953369,
-2.178630828857422,
6.988243579864502,
0.906292200088501,
1.1055089235305786,
-6.365859508514404,
-3.4499268531799316,
-2.619800090... |
[H:33][c:32]1[c:31]([c:30]([c:29]([c:28]([c:27]1[N:20]2[C:19]3=[C:23]([C:22](=[N:21]2)[H:26])[C:24](=[O:25])[N:16]([N:17]=[N:18]3)[C:15]([H:38])([H:39])[C:13](=[O:14])[N:12]([H:40])[c:7]4[c:8]([c:9]([c:4]([c:5]([c:6]4[H:41])[H:42])[O:3][C:2]([H:43])([H:44])[C:1]([H:45])([H:46])[H:47])[H:10])[H:11])[H:37])[H:36])[F:35])... | [
-8.062895774841309,
-3.4780399799346924,
1.0396289825439453,
-7.2735090255737305,
-2.1863489151000977,
0.8959059715270996,
-6.0232720375061035,
-2.5097360610961914,
0.3188900053501129,
-5.131130218505859,
-1.514143943786621,
0.0780780017375946,
-5.3333048820495605,
-0.16717499494552612,
... | [
-895104.1875
] | [
7.440555095672607,
7.187485218048096,
-2.0796988010406494,
-7.405925750732422,
-0.2348732054233551,
3.1027114391326904,
1.721270203590393,
-4.152351379394531,
-1.3025758266448975,
4.8190531730651855,
4.294281482696533,
-1.4326354265213013,
-4.775243282318115,
-9.530158042907715,
0.762097... |
[H:33][c:32]1[c:31]([c:30]([c:29]([c:28]([c:27]1[N:20]2[C:19]3=[C:23]([C:22](=[N:21]2)[H:26])[C:24](=[O:25])[N:16]([N:17]=[N:18]3)[C:15]([H:38])([H:39])[C:13](=[O:14])[N:12]([H:40])[c:7]4[c:8]([c:9]([c:4]([c:5]([c:6]4[H:41])[H:42])[O:3][C:2]([H:43])([H:44])[C:1]([H:45])([H:46])[H:47])[H:10])[H:11])[H:37])[H:36])[F:35])... | [
-9.977219581604004,
-1.9598029851913452,
1.0552059412002563,
-8.95779800415039,
-1.0526000261306763,
0.38435301184654236,
-7.671085834503174,
-1.5123900175094604,
0.7476909756660461,
-6.577701091766357,
-0.8637319803237915,
0.2715420126914978,
-6.604866981506348,
0.24355299770832062,
-0.... | [
-895106.25
] | [
8.880043029785156,
4.574072360992432,
-3.3341031074523926,
-8.0936279296875,
1.0596532821655273,
-0.9634333252906799,
1.1773970127105713,
-3.320632219314575,
2.6178505420684814,
7.003486156463623,
1.2127819061279297,
-0.9310960173606873,
-6.302975654602051,
-3.554476022720337,
2.72137379... |
[H:33][c:32]1[c:31]([c:30]([c:29]([c:28]([c:27]1[N:20]2[C:19]3=[C:23]([C:22](=[N:21]2)[H:26])[C:24](=[O:25])[N:16]([N:17]=[N:18]3)[C:15]([H:38])([H:39])[C:13](=[O:14])[N:12]([H:40])[c:7]4[c:8]([c:9]([c:4]([c:5]([c:6]4[H:41])[H:42])[O:3][C:2]([H:43])([H:44])[C:1]([H:45])([H:46])[H:47])[H:10])[H:11])[H:37])[H:36])[F:35])... | [
-8.411827087402344,
-2.7864999771118164,
-0.7154679894447327,
-8.127888679504395,
-2.3094100952148438,
0.7060840129852295,
-7.844273090362549,
-0.926190972328186,
0.7716360092163086,
-6.624288082122803,
-0.46433699131011963,
0.3855629861354828,
-5.540682792663574,
-1.2436939477920532,
-0... | [
-895105.125
] | [
2.9163501262664795,
5.888217926025391,
7.1316070556640625,
-2.898122787475586,
-8.749032974243164,
-3.5486013889312744,
0.10231857001781464,
5.8271708488464355,
0.4493040442466736,
4.458059787750244,
3.720418691635132,
-1.1065607070922852,
-9.774855613708496,
-0.7293913960456848,
3.59829... |
[H:33][c:32]1[c:31]([c:30]([c:29]([c:28]([c:27]1[N:20]2[C:19]3=[C:23]([C:22](=[N:21]2)[H:26])[C:24](=[O:25])[N:16]([N:17]=[N:18]3)[C:15]([H:38])([H:39])[C:13](=[O:14])[N:12]([H:40])[c:7]4[c:8]([c:9]([c:4]([c:5]([c:6]4[H:41])[H:42])[O:3][C:2]([H:43])([H:44])[C:1]([H:45])([H:46])[H:47])[H:10])[H:11])[H:37])[H:36])[F:35])... | [
-9.555780410766602,
0.9437230229377747,
0.30902099609375,
-8.906476974487305,
0.8275240063667297,
-1.0673530101776123,
-7.637604236602783,
1.4463649988174438,
-1.1250070333480835,
-6.556142807006836,
0.8351730108261108,
-0.5709779858589172,
-5.370330810546875,
1.5728280544281006,
-0.5952... | [
-895105.0625
] | [
6.871862411499023,
0.3712153434753418,
-6.808482646942139,
-8.841474533081055,
-2.6229116916656494,
3.397655963897705,
4.241508483886719,
3.1782114505767822,
-0.6785528659820557,
6.944208145141602,
0.8203023672103882,
1.3601900339126587,
-8.600483894348145,
-3.880000591278076,
-0.0952688... |
[H:33][c:32]1[c:31]([c:30]([c:29]([c:28]([c:27]1[N:20]2[C:19]3=[C:23]([C:22](=[N:21]2)[H:26])[C:24](=[O:25])[N:16]([N:17]=[N:18]3)[C:15]([H:38])([H:39])[C:13](=[O:14])[N:12]([H:40])[c:7]4[c:8]([c:9]([c:4]([c:5]([c:6]4[H:41])[H:42])[O:3][C:2]([H:43])([H:44])[C:1]([H:45])([H:46])[H:47])[H:10])[H:11])[H:37])[H:36])[F:35])... | [
6.612318992614746,
3.8542959690093994,
0.6683710217475891,
6.217879772186279,
3.5176000595092773,
-0.7670440077781677,
6.228490829467773,
2.1282410621643066,
-1.0237239599227905,
5.216436862945557,
1.343155026435852,
-0.5653539896011353,
5.373648166656494,
-0.02764900028705597,
-0.783264... | [
-895102.6875
] | [
-2.6791670322418213,
-5.306878566741943,
-7.610952854156494,
1.3696707487106323,
8.343416213989258,
4.56351375579834,
1.3343534469604492,
-4.726690769195557,
-1.4436873197555542,
-2.4677326679229736,
-6.892733097076416,
0.3773970305919647,
0.31226226687431335,
9.315446853637695,
1.102694... |
[H:33][c:32]1[c:31]([c:30]([c:29]([c:28]([c:27]1[N:20]2[C:19]3=[C:23]([C:22](=[N:21]2)[H:26])[C:24](=[O:25])[N:16]([N:17]=[N:18]3)[C:15]([H:38])([H:39])[C:13](=[O:14])[N:12]([H:40])[c:7]4[c:8]([c:9]([c:4]([c:5]([c:6]4[H:41])[H:42])[O:3][C:2]([H:43])([H:44])[C:1]([H:45])([H:46])[H:47])[H:10])[H:11])[H:37])[H:36])[F:35])... | [
-9.236954689025879,
-1.996845006942749,
-0.4434700012207031,
-8.95889663696289,
-1.1508339643478394,
0.7959750294685364,
-7.6562089920043945,
-1.3469829559326172,
1.3070579767227173,
-6.587148189544678,
-0.7890290021896362,
0.6786090135574341,
-6.642584800720215,
0.09981200098991394,
-0.... | [
-895105.0625
] | [
5.007613182067871,
4.268973350524902,
7.06991720199585,
-8.11130428314209,
-1.3764405250549316,
-5.474157810211182,
4.377950668334961,
-1.4307132959365845,
2.767731189727783,
7.127588272094727,
0.44412317872047424,
-0.04203261435031891,
-6.184200286865234,
-2.516350269317627,
3.631742954... |
[H:33][c:32]1[c:31]([c:30]([c:29]([c:28]([c:27]1[N:20]2[C:19]3=[C:23]([C:22](=[N:21]2)[H:26])[C:24](=[O:25])[N:16]([N:17]=[N:18]3)[C:15]([H:38])([H:39])[C:13](=[O:14])[N:12]([H:40])[c:7]4[c:8]([c:9]([c:4]([c:5]([c:6]4[H:41])[H:42])[O:3][C:2]([H:43])([H:44])[C:1]([H:45])([H:46])[H:47])[H:10])[H:11])[H:37])[H:36])[F:35])... | [
-9.456514358520508,
-2.757373094558716,
0.04726799950003624,
-8.014033317565918,
-2.3934519290924072,
-0.2676520049571991,
-7.806757926940918,
-1.0590260028839111,
0.1528950035572052,
-6.581223964691162,
-0.49813100695610046,
-0.015603999607264996,
-5.481536865234375,
-1.124837040901184,
... | [
-895106.3125
] | [
9.236668586730957,
5.028058052062988,
-1.0460269451141357,
-3.195403575897217,
-7.387200355529785,
-1.743723750114441,
-2.5810651779174805,
3.2650504112243652,
2.0863821506500244,
5.456989288330078,
3.3228566646575928,
-0.6144936680793762,
-10.205206871032715,
-1.5381402969360352,
2.5759... |
[H:33][c:32]1[c:31]([c:30]([c:29]([c:28]([c:27]1[N:20]2[C:19]3=[C:23]([C:22](=[N:21]2)[H:26])[C:24](=[O:25])[N:16]([N:17]=[N:18]3)[C:15]([H:38])([H:39])[C:13](=[O:14])[N:12]([H:40])[c:7]4[c:8]([c:9]([c:4]([c:5]([c:6]4[H:41])[H:42])[O:3][C:2]([H:43])([H:44])[C:1]([H:45])([H:46])[H:47])[H:10])[H:11])[H:37])[H:36])[F:35])... | [
-7.630733013153076,
-3.354818105697632,
0.25206801295280457,
-8.124797821044922,
-2.2950949668884277,
-0.7285079956054688,
-7.931769847869873,
-0.9788129925727844,
-0.2504329979419708,
-6.688253879547119,
-0.42708998918533325,
-0.266416996717453,
-5.552494049072266,
-0.9873690009117126,
... | [
-895105.3125
] | [
-1.2771494388580322,
8.7094144821167,
-3.9496071338653564,
-0.5081788897514343,
-9.836356163024902,
-0.16107718646526337,
-0.16892969608306885,
5.394365310668945,
2.4170033931732178,
4.333877086639404,
3.963892698287964,
0.6798169612884521,
-10.215555191040039,
-1.5904966592788696,
1.282... |
[H:33][c:32]1[c:31]([c:30]([c:29]([c:28]([c:27]1[N:20]2[C:19]3=[C:23]([C:22](=[N:21]2)[H:26])[C:24](=[O:25])[N:16]([N:17]=[N:18]3)[C:15]([H:38])([H:39])[C:13](=[O:14])[N:12]([H:40])[c:7]4[c:8]([c:9]([c:4]([c:5]([c:6]4[H:41])[H:42])[O:3][C:2]([H:43])([H:44])[C:1]([H:45])([H:46])[H:47])[H:10])[H:11])[H:37])[H:36])[F:35])... | [
9.114119529724121,
-1.1729600429534912,
-1.3336009979248047,
8.971874237060547,
0.33673301339149475,
-1.160938024520874,
7.7135210037231445,
0.8182079792022705,
-1.5869649648666382,
6.612948894500732,
0.6250990033149719,
-0.8114460110664368,
5.402478218078613,
1.0424790382385254,
-1.3696... | [
-895105.1875
] | [
-4.248137474060059,
8.670425415039062,
0.38636183738708496,
7.5580925941467285,
-6.067906856536865,
1.4877097606658936,
-4.25403356552124,
1.8938629627227783,
-2.636942148208618,
-6.968141555786133,
1.1361801624298096,
0.38832199573516846,
8.661230087280273,
-2.726213216781616,
2.6022713... |
[H:10][c:7]1[c:6]([c:5]([c:4]([c:3]([c:8]1[H:9])[C:2](=[O:1])[C:14]([H:37])([H:38])[N:15]2[C:23](=[O:24])[C:22]3=[C:18]([N:17]=[N:16]2)[N:19]([N:20]=[C:21]3[H:25])[c:26]4[c:31]([c:30]([c:29]([c:28]([c:27]4[H:36])[H:35])[F:34])[H:33])[H:32])[F:13])[H:12])[H:11] | [
-3.4252660274505615,
-2.8504741191864014,
0.8094930052757263,
-3.230454921722412,
-1.8135050535202026,
0.23987600207328796,
-3.529995918273926,
-0.47107699513435364,
0.8112120032310486,
-4.428796768188477,
0.3974190056324005,
0.1989469975233078,
-4.674060821533203,
1.660742998123169,
0.6... | [
-826106.625
] | [
0.40087035298347473,
-2.3262405395507812,
2.4736878871917725,
2.157259941101074,
4.229168891906738,
-13.14941692352295,
-9.170093536376953,
5.254741668701172,
6.282118320465088,
3.8662936687469482,
-0.033108122646808624,
10.011978149414062,
-0.7267897129058838,
-3.3483033180236816,
-4.19... |
[H:10][c:7]1[c:6]([c:5]([c:4]([c:3]([c:8]1[H:9])[C:2](=[O:1])[C:14]([H:37])([H:38])[N:15]2[C:23](=[O:24])[C:22]3=[C:18]([N:17]=[N:16]2)[N:19]([N:20]=[C:21]3[H:25])[c:26]4[c:31]([c:30]([c:29]([c:28]([c:27]4[H:36])[H:35])[F:34])[H:33])[H:32])[F:13])[H:12])[H:11] | [
-5.0866289138793945,
-0.45763099193573,
0.29330500960350037,
-3.9996368885040283,
-0.1478240042924881,
-0.10589899867773056,
-3.2049310207366943,
0.9907130002975464,
0.4334929883480072,
-2.7026851177215576,
1.9976320266723633,
-0.38736000657081604,
-1.9218900203704834,
3.0216760635375977,
... | [
-826106.5625
] | [
-2.1393611431121826,
-1.0491279363632202,
1.8016866445541382,
7.709582328796387,
-2.903909683227539,
-9.500597953796387,
-1.5902061462402344,
12.045745849609375,
3.395653009414673,
-2.3494791984558105,
1.232491374015808,
10.073017120361328,
-1.554152488708496,
-2.4610815048217773,
-4.324... |
[H+:12].[H+:36].[H:11][C:6]1=[C-:5][C:4](=[C:3]([C:8](=[C:7]1[H:10])[H:9])[C:2](=[O:1])[C:14]([H:37])([H:38])[N:15]2[C:23](=[O:24])[C:22]3=[C:18]([N:17]=[N:16]2)[N:19]([N:20]=[C:21]3[H:25])[C:26]4=[C-:27][C:28](=[C:29]([C:30](=[C:31]4[H:32])[H:33])[F:34])[H:35])[F:13] | [
-2.333786964416504,
-0.3817099928855896,
1.417680025100708,
-2.820211887359619,
-0.6330069899559021,
0.30987998843193054,
-4.286865234375,
-0.4713839888572693,
0.14142799377441406,
-5.138274192810059,
0.2727310061454773,
0.943198025226593,
-6.545507907867432,
0.21830900013446808,
0.70633... | [
-825791.4375
] | [
9.244057655334473,
-23.310760498046875,
-51.00312042236328,
-74.39317321777344,
78.44432830810547,
79.79216766357422,
-104.95068359375,
-85.12699890136719,
-75.32865142822266,
-68.83021545410156,
-154.9330596923828,
-178.9114990234375,
49.37240982055664,
231.9204559326172,
207.0522613525... |
[H+:22].[H:43][c:42]1[c:41]([c:40]([c:39]([c:38]([c:37]1[N:33]2[C-:34]([S:36][C:31](=[N:32]2)[S:30][C:27]([H:28])([H:29])[C:2](=[O:1])[N:3]3[C:18]([C:17](=[N+:6]([C:5]([C:4]3([H:25])[H:26])([H:23])[H:24])[C:7](=[O:8])[C:9]4=[C:10]([C:11](=[C:12]([O:13]4)[H:14])[H:15])[H:16])[H:21])([H:19])[H:20])[S-:35])[H:47])[H:46])[... | [
-1.1675920486450195,
-2.5442628860473633,
-1.8921020030975342,
-2.002794027328491,
-2.150228977203369,
-1.318580985069275,
-2.1537320613861084,
-2.3723061084747314,
-0.04540200158953667,
-1.189574956893921,
-3.1872639656066895,
0.6466709971427917,
-0.46732598543167114,
-2.33073091506958,
... | [
-1777755.125
] | [
282.6296691894531,
-117.944580078125,
-210.0148162841797,
-294.7690124511719,
99.52998352050781,
115.77352905273438,
-86.23104858398438,
-17.348419189453125,
105.93952941894531,
125.55392456054688,
171.94577026367188,
-216.26441955566406,
92.14440155029297,
163.20945739746094,
224.046234... |
[H:43][c:42]1[c:41]([c:40]([c:39]([c:38]([c:37]1[N:33]2[C:34](=[S:35])[S:36][C:31](=[N:32]2)[S:30][C:27]([H:28])([H:29])[C:2](=[O:1])[N:3]3[C:18]([C:17]([N:6]([C:5]([C:4]3([H:25])[H:26])([H:23])[H:24])[C:7](=[O:8])[C:9]4=[C:10]([C:11](=[C:12]([O:13]4)[H:14])[H:15])[H:16])([H:21])[H:22])([H:19])[H:20])[H:47])[H:46])[Cl:... | [
-2.655060052871704,
-2.0161280632019043,
-1.582218050956726,
-2.2241320610046387,
-2.5044469833374023,
-0.559831976890564,
-0.9902769923210144,
-3.055649995803833,
-0.48274898529052734,
-0.03657500073313713,
-2.718424081802368,
-1.5220760107040405,
0.803292989730835,
-1.5164040327072144,
... | [
-1778196
] | [
-1.2723634243011475,
1.7095282077789307,
-5.723107814788818,
-1.764853835105896,
-6.382082939147949,
1.5723073482513428,
3.745788097381592,
-6.467177391052246,
-5.158445835113525,
1.6436487436294556,
7.95155143737793,
-6.8499603271484375,
-3.8455193042755127,
-2.567913293838501,
-12.8094... |
[H:43][c:42]1[c:41]([c:40]([c:39]([c:38]([c:37]1[N:33]2[C:34](=[S:35])[S:36][C:31](=[N:32]2)[S:30][C:27]([H:28])([H:29])[C:2](=[O:1])[N:3]3[C:18]([C:17]([N:6]([C:5]([C:4]3([H:25])[H:26])([H:23])[H:24])[C:7](=[O:8])[C:9]4=[C:10]([C:11](=[C:12]([O:13]4)[H:14])[H:15])[H:16])([H:21])[H:22])([H:19])[H:20])[H:47])[H:46])[Cl:... | [
-1.104254961013794,
-0.8920819759368896,
2.981281042098999,
-0.9119349718093872,
-1.845209002494812,
2.2494120597839355,
0.26881399750709534,
-2.07305908203125,
1.6485459804534912,
1.3194259405136108,
-1.0798579454421997,
1.7533650398254395,
1.6168279647827148,
-0.48819801211357117,
0.36... | [
-1778192.75
] | [
-4.178099155426025,
3.065850257873535,
7.269212245941162,
0.5522249937057495,
-6.231110095977783,
5.559797763824463,
6.214856147766113,
-0.38060468435287476,
2.250894546508789,
-0.026347758248448372,
10.881770133972168,
-1.9083915948867798,
1.6004385948181152,
6.355998516082764,
11.83169... |
[H:43][c:42]1[c:41]([c:40]([c:39]([c:38]([c:37]1[N:33]2[C:34](=[S:35])[S:36][C:31](=[N:32]2)[S:30][C:27]([H:28])([H:29])[C:2](=[O:1])[N:3]3[C:18]([C:17]([N:6]([C:5]([C:4]3([H:25])[H:26])([H:23])[H:24])[C:7](=[O:8])[C:9]4=[C:10]([C:11](=[C:12]([O:13]4)[H:14])[H:15])[H:16])([H:21])[H:22])([H:19])[H:20])[H:47])[H:46])[Cl:... | [
-0.02135399915277958,
-0.7982940077781677,
-1.259112000465393,
0.630577027797699,
0.21948400139808655,
-1.3985170125961304,
1.8056809902191162,
0.4143190085887909,
-0.7694209814071655,
2.352325916290283,
-0.6495980024337769,
0.05033300071954727,
3.627454996109009,
-1.20626699924469,
-0.5... | [
-1778190.5
] | [
-2.3443479537963867,
-7.213349342346191,
-3.373647689819336,
-5.576185703277588,
3.575584888458252,
-4.372441291809082,
5.6420440673828125,
-1.1949234008789062,
7.0911149978637695,
0.2517676055431366,
-10.178418159484863,
-0.8843473792076111,
-8.24935531616211,
-6.184497833251953,
8.3907... |
[H:43][c:42]1[c:41]([c:40]([c:39]([c:38]([c:37]1[N:33]2[C:34](=[S:35])[S:36][C:31](=[N:32]2)[S:30][C:27]([H:28])([H:29])[C:2](=[O:1])[N:3]3[C:18]([C:17]([N:6]([C:5]([C:4]3([H:25])[H:26])([H:23])[H:24])[C:7](=[O:8])[C:9]4=[C:10]([C:11](=[C:12]([O:13]4)[H:14])[H:15])[H:16])([H:21])[H:22])([H:19])[H:20])[H:47])[H:46])[Cl:... | [
-4.464003086090088,
-0.3866640031337738,
-1.4023720026016235,
-4.018561840057373,
-0.7866780161857605,
-0.3911679983139038,
-3.8833611011505127,
0.1440189927816391,
0.63646399974823,
-4.090647220611572,
1.4485390186309814,
0.4120349884033203,
-2.707988977432251,
1.9027899503707886,
0.291... | [
-1777525.625
] | [
-14.486089706420898,
6.493008136749268,
-87.93490600585938,
-21.905166625976562,
-30.799488067626953,
68.06246948242188,
-26.426706314086914,
-202.43914794921875,
45.4415397644043,
-49.6286735534668,
109.17335510253906,
-91.864990234375,
-352.19140625,
102.39775848388672,
791.28430175781... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.