smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:20][c:4]1[c:5]([c:7]([c:9]([c:8]([c:6]1[H:22])[H:24])[P@:19](=[O:2])([C:17]([H:40])([H:41])[C:3](=[O:1])[N:10]([C:14]([H:34])([H:35])[C:11]([H:25])([H:26])[H:27])[C:15]([H:36])([H:37])[C:12]([H:28])([H:29])[H:30])[C:18]([H:42])([H:43])[C:16]([H:38])([H:39])[C:13]([H:31])([H:32])[H:33])[H:23])[H:21] | [
0.7526310086250305,
0.18954800069332123,
-2.006998062133789,
-1.3590270280838013,
-0.617376983165741,
1.5533000230789185,
0.5044749975204468,
-0.7596520185470581,
-1.250594973564148,
2.082228899002075,
3.50586199760437,
1.0057120323181152,
1.511247992515564,
3.382391929626465,
-0.2489220... | [
-710659.625
] | [
28.70781135559082,
-12.216858863830566,
10.040119171142578,
-7.590292453765869,
-0.6927602291107178,
9.765460014343262,
61.10868453979492,
-7.085745334625244,
-66.88699340820312,
16.509870529174805,
-0.8159338235855103,
-10.822633743286133,
-22.104307174682617,
-0.05821788311004639,
-15.... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404400.8125
] | [
-1.033384919166565,
-1.6275631189346313,
-0.6223900318145752,
5.838777542114258,
7.357381343841553,
5.369357109069824,
-3.4090635776519775,
-4.240442752838135,
-3.1947879791259766,
1.576487421989441,
7.6502532958984375,
-4.231579780578613,
2.6650378704071045,
-2.3331551551818848,
8.15509... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404395.75
] | [
0.09504592418670654,
0.26301509141921997,
-0.05388963595032692,
4.060250282287598,
5.106410980224609,
3.7408573627471924,
-8.00721263885498,
-8.075934410095215,
-9.394766807556152,
-1.8639103174209595,
1.1542284488677979,
-5.2352752685546875,
2.696667432785034,
-4.187208652496338,
10.086... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404375.3125
] | [
0.26484718918800354,
-1.1179304122924805,
1.7037497758865356,
6.766055107116699,
8.727749824523926,
6.020350456237793,
15.036916732788086,
8.766884803771973,
24.082746505737305,
13.123270034790039,
32.732364654541016,
-4.176830291748047,
3.948357105255127,
1.1882199048995972,
7.426340579... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404401.90625
] | [
-1.0613548755645752,
-1.488141417503357,
-0.8240578770637512,
5.529202461242676,
6.951650619506836,
5.099841594696045,
-5.226962566375732,
-5.616344928741455,
-5.787631034851074,
0.3125433027744293,
5.013295650482178,
-4.349781513214111,
2.563317060470581,
-2.898674249649048,
8.500615119... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404395.34375
] | [
0.1785810887813568,
0.36598944664001465,
0.02548922412097454,
3.994777202606201,
5.0253376960754395,
3.6791021823883057,
-8.0396089553833,
-8.119534492492676,
-9.421942710876465,
-1.9000078439712524,
1.1249362230300903,
-5.284758567810059,
2.7141153812408447,
-4.203574180603027,
10.14157... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404401.53125
] | [
-0.9441613554954529,
-1.1842972040176392,
-0.873310923576355,
5.141897678375244,
6.455409526824951,
4.751357078552246,
-6.608845233917236,
-6.709558010101318,
-7.7102274894714355,
-0.6937657594680786,
2.997734308242798,
-4.5277838706970215,
2.5182321071624756,
-3.4432945251464844,
8.9494... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404399.09375
] | [
-0.5350116491317749,
-0.5568485260009766,
-0.6083499193191528,
4.612387180328369,
5.790586948394775,
4.261190891265869,
-7.597384452819824,
-7.6074604988098145,
-8.96934986114502,
-1.478001356124878,
1.633470892906189,
-4.872564792633057,
2.5667855739593506,
-3.928765058517456,
9.5434141... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404401.5625
] | [
-1.061673879623413,
-1.566720962524414,
-0.745464026927948,
5.679719924926758,
7.147550582885742,
5.232142448425293,
-4.4460225105285645,
-5.022758483886719,
-4.6764607429504395,
0.8619377613067627,
6.154376983642578,
-4.2928619384765625,
2.6044116020202637,
-2.639957904815674,
8.3306360... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404364.15625
] | [
0.8372595906257629,
-0.6687378287315369,
2.5026111602783203,
6.825493335723877,
8.878771781921387,
5.998884677886963,
21.99280548095703,
13.386122703552246,
34.653717041015625,
17.1735897064209,
41.859046936035156,
-4.488863945007324,
4.456270217895508,
2.187798261642456,
7.5337595939636... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404383.6875
] | [
-0.15866996347904205,
-1.3929483890533447,
1.0554851293563843,
6.654510021209717,
8.52658462524414,
5.978574275970459,
9.615519523620605,
5.074699878692627,
15.933769226074219,
9.879916191101074,
25.54475975036621,
-4.0475287437438965,
3.5585825443267822,
0.33198365569114685,
7.433538436... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404401.9375
] | [
-1.038557529449463,
-1.3938781023025513,
-0.8688012957572937,
5.389471054077148,
6.771023750305176,
4.975706100463867,
-5.816525936126709,
-6.07313871383667,
-6.61796760559082,
-0.10938961803913116,
4.151637554168701,
-4.407713413238525,
2.537738800048828,
-3.115025043487549,
8.661637306... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404399.5
] | [
-0.9683473706245422,
-1.6679189205169678,
-0.4391806721687317,
6.005859851837158,
7.582464694976807,
5.508639335632324,
-2.0244503021240234,
-3.211570978164673,
-1.2005311250686646,
2.5078680515289307,
9.617359161376953,
-4.168380260467529,
2.7529759407043457,
-1.9649019241333008,
7.9776... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404398.75
] | [
-0.47055158019065857,
-0.4681135416030884,
-0.5564951300621033,
4.5486955642700195,
5.71101713180542,
4.201687812805176,
-7.669853687286377,
-7.682167053222656,
-9.052733421325684,
-1.5407087802886963,
1.5406838655471802,
-4.916372299194336,
2.578646183013916,
-3.9701762199401855,
9.6110... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404401.8125
] | [
-0.9974913001060486,
-1.2914812564849854,
-0.8821880221366882,
5.260909080505371,
6.606563568115234,
4.85979700088501,
-6.264416217803955,
-6.429373264312744,
-7.238821983337402,
-0.43664538860321045,
3.4989664554595947,
-4.468746185302734,
2.523771047592163,
-3.293604850769043,
8.811104... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-1.9677059650421143,
-1.637457013130188,
5.5832200050354,
2.850532054901123,
2.8094539642333984,
-0.37491101026535034,
2.8868160247802734,
3.557974100112915,
-1.3947149515151978,
1.6713809967041016,
3.572504997253418,
-3.445719003677368,
-0.2617970108985901,
0.054903000593185425,
4.40261... | [
-734571.125
] | [
13.42848014831543,
34.24831771850586,
-25.324533462524414,
40.15665817260742,
32.069862365722656,
26.618732452392578,
-35.73497772216797,
-41.75646209716797,
-25.059682846069336,
18.052831649780273,
17.102067947387695,
-11.513178825378418,
0.16352827847003937,
9.79370403289795,
37.999431... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-2.7599740028381348,
3.3741700649261475,
-1.0093640089035034,
2.1483678817749023,
-1.3192349672317505,
-1.651432991027832,
1.8827359676361084,
-2.5723769664764404,
-1.753193974494934,
0.6620640158653259,
-4.260004043579102,
-0.47024598717689514,
-0.1295900046825409,
3.5296790599823,
-0.9... | [
-734594.875
] | [
17.214763641357422,
-21.966350555419922,
-8.637908935546875,
-1.2192659378051758,
0.954863429069519,
7.789094924926758,
-4.18550968170166,
-18.610383987426758,
-9.99130630493164,
18.7308292388916,
24.041255950927734,
-21.617124557495117,
-17.025527954101562,
-22.95004653930664,
30.078889... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-0.5916990041732788,
3.943593978881836,
-2.8528919219970703,
1.6795710325241089,
2.2330329418182373,
3.303989887237549,
2.6305410861968994,
1.7956279516220093,
4.032225131988525,
3.897047996520996,
-0.21908900141716003,
4.4404120445251465,
-1.783539056777954,
1.4990830421447754,
-3.16251... | [
-734601.75
] | [
-20.60199546813965,
-22.889005661010742,
-0.2599213123321533,
8.66377067565918,
-19.77766990661621,
-0.16656753420829773,
25.683366775512695,
-0.2642709016799927,
26.917760848999023,
-11.241774559020996,
10.384260177612305,
-28.375091552734375,
18.25541114807129,
16.835390090942383,
8.33... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404397.40625
] | [
-0.8606084585189819,
-1.6725223064422607,
-0.1985171139240265,
6.177328586578369,
7.816917896270752,
5.648101329803467,
-0.18976694345474243,
-1.8677676916122437,
1.4617769718170166,
3.7231554985046387,
12.203450202941895,
-4.107492923736572,
2.874450445175171,
-1.5285624265670776,
7.805... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
4.813272953033447,
0.7103180289268494,
1.917875051498413,
0.31208500266075134,
3.276834011077881,
-1.2997729778289795,
0.08068399876356125,
3.103032112121582,
-2.5785300731658936,
-0.7330170273780823,
1.2442760467529297,
-4.012813091278076,
3.0102760791778564,
-1.2457209825515747,
1.5620... | [
-734597.1875
] | [
-5.370767116546631,
-4.1431355476379395,
-18.622913360595703,
-5.533293724060059,
-8.831502914428711,
-23.490896224975586,
-6.470060348510742,
-20.345983505249023,
23.77249526977539,
10.020479202270508,
25.555322647094727,
27.095016479492188,
-16.287763595581055,
27.12958335876465,
-1.80... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404400.75
] | [
-0.8145013451576233,
-0.9634487628936768,
-0.8116031885147095,
4.933426856994629,
6.192187786102295,
4.559995174407959,
-7.090531349182129,
-7.125209808349609,
-8.34566879272461,
-1.0651720762252808,
2.3145933151245117,
-4.653850555419922,
2.524571418762207,
-3.667870283126831,
9.1891832... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-4.346150875091553,
-0.3131270110607147,
-0.8681790232658386,
1.0317130088806152,
3.670053005218506,
2.137237071990967,
1.7186139822006226,
3.808190107345581,
3.2085320949554443,
3.4090418815612793,
2.486625909805298,
4.3349609375,
-2.4258780479431152,
-1.4474250078201294,
-2.33772492408... | [
-734599.125
] | [
-0.7106257677078247,
3.571704864501953,
-21.543994903564453,
-23.538619995117188,
4.198273658752441,
-0.6660590767860413,
24.659523010253906,
-26.298606872558594,
-11.159296989440918,
-17.501428604125977,
-8.697162628173828,
-13.547638893127441,
-0.9069479703903198,
19.232666015625,
23.0... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404397.78125
] | [
-0.29836204648017883,
-0.2384057641029358,
-0.41096287965774536,
4.3903069496154785,
5.5141520500183105,
4.053175449371338,
-7.815526008605957,
-7.8395209312438965,
-9.212984085083008,
-1.670487403869629,
1.3613865375518799,
-5.020657062530518,
2.6126222610473633,
-4.0589375495910645,
9.... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404395.0625
] | [
0.2384176254272461,
0.43884509801864624,
0.08317586034536362,
3.9484283924102783,
4.9679484367370605,
3.635376214981079,
-8.061602592468262,
-8.150127410888672,
-9.439188003540039,
-1.9252243041992188,
1.1068192720413208,
-5.321823596954346,
2.7260971069335938,
-4.213134288787842,
10.177... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404401.15625
] | [
-0.8822449445724487,
-1.073778748512268,
-0.8489933013916016,
5.033076286315918,
6.3175530433654785,
4.651840686798096,
-6.877473831176758,
-6.937570095062256,
-8.068821907043457,
-0.8993610739707947,
2.6129472255706787,
-4.590673923492432,
2.5191118717193604,
-3.5666189193725586,
9.0751... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404398.0625
] | [
-0.3510374128818512,
-0.3079838156700134,
-0.45585688948631287,
4.439253807067871,
5.574825763702393,
4.09925651550293,
-7.779025077819824,
-7.799900531768799,
-9.173068046569824,
-1.637285590171814,
1.4066671133041382,
-4.99335241317749,
2.6021063327789307,
-4.032393932342529,
9.7247667... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404394.3125
] | [
-0.6989585161209106,
-1.6415308713912964,
0.12397521734237671,
6.347490310668945,
8.057964324951172,
5.778050422668457,
2.2393460273742676,
-0.11036080867052078,
5.009805679321289,
5.290334224700928,
15.561803817749023,
-4.053898811340332,
3.040057420730591,
-1.010094165802002,
7.6467218... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404396.34375
] | [
-0.02480381913483143,
0.11254983395338058,
-0.16476865112781525,
4.157411575317383,
5.226508617401123,
3.832724094390869,
-7.959979057312012,
-8.013935089111328,
-9.353803634643555,
-1.8125642538070679,
1.2013944387435913,
-5.170360088348389,
2.6708686351776123,
-4.156593322753906,
9.999... |
[H:39][c:13]1[c:12]([c:14]([c:16]([n+:23]([c:15]1[H:40])[C@:28]2([C@:31]([C@:32]([C@@:30]([O:5]2)([H:64])[C:26]([H:57])([H:58])[O:4][H:35])([H:66])[O:7][H:37])([H:65])[O:6][H:36])[H:61])[H:41])[C:8](=[O:1])[N:17]([H:42])[H:43])[H:38].[H:69][C@@:34]([C:10](=[O:3])[N:19]([H:46])[C:25]([H:54])([H:55])[H:56])([C:33]([H:67]... | [
-6.796504020690918,
-2.2286689281463623,
6.149814128875732,
3.614932060241699,
2.7470250129699707,
-6.94952917098999,
-0.13037100434303284,
2.2139370441436768,
-4.5218610763549805,
-0.29629001021385193,
-5.123248100280762,
2.096795082092285,
-1.3551620244979858,
-2.5846140384674072,
3.20... | [
-1062140.5
] | [
10.490507125854492,
30.050071716308594,
13.480443000793457,
-4.590934753417969,
5.439914703369141,
7.16795015335083,
0.29697227478027344,
-3.4150352478027344,
11.244285583496094,
5.010915756225586,
2.658818244934082,
7.3209710121154785,
-24.975627899169922,
22.919700622558594,
17.9435291... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
4.926877021789551,
-2.8389968872070312,
2.935431957244873,
-2.528390884399414,
2.2720251083374023,
1.1370489597320557,
-3.523055076599121,
2.4228880405426025,
0.2704469859600067,
-3.632236957550049,
2.743130922317505,
-2.055659055709839,
2.96000599861145,
-2.696953058242798,
1.0300420522... | [
-734567.9375
] | [
-7.618015766143799,
-15.662946701049805,
-13.996068954467773,
-60.04927062988281,
-25.268817901611328,
-38.08160400390625,
82.69580078125,
23.285274505615234,
-13.490320205688477,
-19.452411651611328,
-5.873328685760498,
-52.6741943359375,
8.189398765563965,
11.345144271850586,
39.648696... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404397.28125
] | [
-0.20275524258613586,
-0.1143641397356987,
-0.3257533311843872,
4.308200359344482,
5.412509441375732,
3.9756062030792236,
-7.877041339874268,
-7.911762237548828,
-9.275041580200195,
-1.7282072305679321,
1.2921204566955566,
-5.076992034912109,
2.6326472759246826,
-4.096619129180908,
9.856... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404399.90625
] | [
-0.6733352541923523,
-0.7501077055931091,
-0.7167351245880127,
4.758356094360352,
5.972501277923584,
4.397662162780762,
-7.396356105804443,
-7.407928466796875,
-8.73049545288086,
-1.31125009059906,
1.895756721496582,
-4.7711591720581055,
2.5432565212249756,
-3.8224892616271973,
9.3851032... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404389.875
] | [
-0.4696313738822937,
-1.5554924011230469,
0.5393469929695129,
6.51012659072876,
8.298510551452637,
5.892030715942383,
5.4379143714904785,
2.163485527038574,
9.721673965454102,
7.307231903076172,
19.922595977783203,
-4.024515151977539,
3.2629075050354004,
-0.3945404589176178,
7.5163836479... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404400.34375
] | [
-0.7446197271347046,
-0.8561663627624512,
-0.7661957144737244,
4.841977596282959,
6.077483654022217,
4.475050449371338,
-7.259403228759766,
-7.27815580368042,
-8.561760902404785,
-1.1992053985595703,
2.081040143966675,
-4.71239709854126,
2.53295636177063,
-3.7526113986968994,
9.292366027... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
0.6877480149269104,
-4.8458781242370605,
-0.40906599164009094,
-0.8276820182800293,
3.4679770469665527,
-1.5003859996795654,
-1.7095290422439575,
4.261796951293945,
-0.9717540144920349,
-2.6301910877227783,
4.580679893493652,
1.3262579441070557,
2.5678770542144775,
-3.7088000774383545,
0... | [
-734568.3125
] | [
13.360818862915039,
9.772018432617188,
5.30786657333374,
-5.762492656707764,
13.929640769958496,
34.35389709472656,
-4.634125709533691,
-4.186729907989502,
6.0099687576293945,
-15.744016647338867,
-83.99922943115234,
-16.515270233154297,
19.439868927001953,
65.42142486572266,
-12.8565597... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-4.05929708480835,
1.5505130290985107,
4.168838024139404,
2.188610076904297,
0.9239590167999268,
-2.7210209369659424,
3.5476529598236084,
0.9564149975776672,
-2.8357629776000977,
5.203612804412842,
-0.23623499274253845,
-1.6272039413452148,
-3.784696102142334,
1.2659790515899658,
1.49794... | [
-734557.625
] | [
11.529766082763672,
7.994723796844482,
-35.747005462646484,
114.77813720703125,
32.695796966552734,
44.70690155029297,
-63.20817565917969,
-45.71713638305664,
-16.77138328552246,
-26.376588821411133,
-13.535479545593262,
-0.05382797494530678,
64.77338409423828,
8.449115753173828,
68.2896... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-3.0647170543670654,
-1.6226119995117188,
2.945570945739746,
3.5384140014648438,
1.3214900493621826,
-1.7469979524612427,
4.511547088623047,
0.4455299973487854,
-1.6594690084457397,
5.152121067047119,
-1.3296899795532227,
-0.06994500011205673,
-3.7167930603027344,
0.7133309841156006,
1.8... | [
-734601.25
] | [
-6.539612293243408,
14.077821731567383,
-15.324260711669922,
19.148771286010742,
-26.500944137573242,
-8.818827629089355,
-17.846467971801758,
11.281305313110352,
32.99047088623047,
-40.01395034790039,
15.670578956604004,
3.544649124145508,
10.390960693359375,
-9.397908210754395,
-14.712... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
2.941667079925537,
-2.1680641174316406,
5.429112911224365,
1.3449879884719849,
2.4130239486694336,
-2.7365410327911377,
0.3582099974155426,
2.572896957397461,
-3.680722951889038,
-1.8049739599227905,
1.6748700141906738,
-3.9184460639953613,
2.8285090923309326,
-1.6530380249023438,
2.8561... | [
-734570.1875
] | [
3.2636878490448,
7.524169445037842,
-4.005479335784912,
-5.617849826812744,
38.33229064941406,
-41.35276412963867,
84.75584411621094,
-13.559219360351562,
37.96601867675781,
-24.85955047607422,
16.06821060180664,
23.204437255859375,
16.90567970275879,
-18.095565795898438,
12.038653373718... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
5.441769123077393,
-1.1991089582443237,
3.7355220317840576,
-2.523776054382324,
2.8216969966888428,
0.31768500804901123,
-3.50319504737854,
2.498832941055298,
-0.44843798875808716,
-3.838447093963623,
0.8047059774398804,
-2.2193939685821533,
3.3473129272460938,
-2.119868040084839,
2.1829... | [
-734598.25
] | [
-29.95618438720703,
-18.24382781982422,
-22.118196487426758,
-14.675247192382812,
9.955348014831543,
6.147104263305664,
8.339815139770508,
-14.472184181213379,
-13.452155113220215,
16.729900360107422,
8.925204277038574,
30.215999603271484,
1.1668976545333862,
-2.6956725120544434,
18.1287... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
1.5433000326156616,
-2.19815993309021,
5.911542892456055,
1.8342700004577637,
3.249311923980713,
-1.6626709699630737,
1.6011940240859985,
3.2755510807037354,
-2.93558406829834,
0.16390900313854218,
2.070157051086426,
-4.483469009399414,
2.5136160850524902,
-0.972324013710022,
3.756032943... | [
-734598.875
] | [
12.313673973083496,
9.299243927001953,
10.197336196899414,
5.130928993225098,
-2.6721813678741455,
-1.055678367614746,
-13.928272247314453,
-5.380909442901611,
7.772819519042969,
-9.800361633300781,
-1.8811888694763184,
30.42745018005371,
3.3152732849121094,
-4.093227863311768,
18.776868... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-2.7220919132232666,
-1.162466049194336,
5.228655815124512,
2.2775468826293945,
3.6208009719848633,
-0.11133900284767151,
2.380647897720337,
4.062057971954346,
-1.2926130294799805,
2.1568410396575928,
3.216284990310669,
-3.563977003097534,
-1.9944250583648682,
0.40013599395751953,
3.2386... | [
-734601.1875
] | [
13.566184997558594,
5.125448226928711,
-3.4211232662200928,
-6.72290563583374,
-8.676641464233398,
21.176513671875,
10.22126293182373,
3.4490506649017334,
-34.33142852783203,
2.502805709838867,
7.867371082305908,
22.101577758789062,
21.65235137939453,
-26.135738372802734,
12.551581382751... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
4.26991081237793,
-0.9740840196609497,
5.156259059906006,
-2.7451910972595215,
2.0219359397888184,
0.0887880027294159,
-3.119318962097168,
2.597100019454956,
-1.0080599784851074,
-2.3432490825653076,
2.733304023742676,
-3.344791889190674,
2.1879661083221436,
0.43568798899650574,
4.195242... | [
-734603.875
] | [
-15.27031421661377,
3.2954866886138916,
-1.332221269607544,
4.2526445388793945,
-3.3168814182281494,
-34.018402099609375,
11.987100601196289,
-3.627418279647827,
-13.925840377807617,
20.036848068237305,
-46.59947967529297,
26.9755916595459,
34.13085174560547,
-28.12788963317871,
-9.09362... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
1.2365180253982544,
-4.087357997894287,
1.0552669763565063,
-0.773015022277832,
3.99359393119812,
1.324944019317627,
-0.5072839856147766,
4.27027702331543,
2.532402992248535,
1.2508920431137085,
3.7807869911193848,
4.17655611038208,
0.5709130167961121,
-3.3276939392089844,
-1.52442097663... | [
-734575.375
] | [
-28.418113708496094,
11.380192756652832,
-43.79161834716797,
-12.625322341918945,
-49.00507736206055,
-4.684194564819336,
24.14550018310547,
67.94881439208984,
27.88930320739746,
-23.67548179626465,
10.755578994750977,
3.80682110786438,
-39.80324935913086,
19.78116798400879,
38.242271423... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
2.5534780025482178,
5.789137840270996,
-1.9299910068511963,
-0.708636999130249,
-2.58284592628479,
-0.30957499146461487,
-1.552894949913025,
-3.290942907333374,
0.3531639873981476,
-2.446192979812622,
-3.684375047683716,
2.4601640701293945,
1.1645359992980957,
3.535222053527832,
-2.08668... | [
-734567.5625
] | [
0.6311224102973938,
-38.09029769897461,
6.709428787231445,
-7.492364883422852,
-9.618603706359863,
18.96785545349121,
-7.671140193939209,
-55.04380798339844,
-37.066951751708984,
18.826444625854492,
68.16634368896484,
52.17973709106445,
38.46052551269531,
-5.159398078918457,
31.655740737... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-0.7079349756240845,
-1.540992021560669,
5.9885430335998535,
-0.9062790274620056,
3.004020929336548,
-1.7211730480194092,
-0.8150659799575806,
2.7482640743255615,
-3.0034921169281006,
0.3922230005264282,
1.3252309560775757,
-4.536171913146973,
-1.3671079874038696,
-0.7058770060539246,
3.... | [
-734600.875
] | [
-2.8742783069610596,
8.683215141296387,
-14.22394847869873,
25.248605728149414,
-28.752132415771484,
-32.69769287109375,
7.843675136566162,
-0.9428439140319824,
5.138315677642822,
8.802858352661133,
-1.9809389114379883,
32.97747039794922,
15.986846923828125,
16.761198043823242,
-7.060224... |
[H:37][c:19]1[c:20]([c:23]([c:24]([c:21]([c:22]1[C:14]2=[N:7][N:5]=[N:6][N:25]2[H:40])[H:39])[C:30]([H:47])([H:48])[H:49])[C:18]3=[C:15]([C:11](=[O:2])[C:16](=[C:17]([N:26]3[H:41])[C:10](=[O:1])[O:8][H:34])[O:9][H:35])[H:36])[H:38].[H:56][C@@:33]([C:13](=[O:4])[N:27]([H:42])[C:31]([H:50])([H:51])[H:52])([C:32]([H:53])(... | [
8.070931434631348,
-0.013806999661028385,
-1.2132829427719116,
4.322600841522217,
1.9754220247268677,
-4.2375898361206055,
-5.52239990234375,
-3.4893300533294678,
-1.493222951889038,
-1.814028024673462,
-1.6926829814910889,
-1.9856929779052734,
-2.0206360816955566,
3.4552719593048096,
4.... | [
-1010726.75
] | [
-26.783748626708984,
10.727425575256348,
24.0660343170166,
14.448233604431152,
-1.545851707458496,
-15.941085815429688,
8.006638526916504,
7.341048240661621,
1.1309080123901367,
-11.420178413391113,
12.75330924987793,
-1.2490798234939575,
0.686245322227478,
-0.4357702434062958,
0.5616866... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-0.9391289949417114,
0.874904990196228,
3.9863219261169434,
-1.5261499881744385,
-0.8739479780197144,
-2.164108991622925,
-2.3578760623931885,
0.030055999755859375,
-2.584476947784424,
-2.6212000846862793,
2.415968894958496,
-2.3831520080566406,
1.595770001411438,
1.5785850286483765,
3.7... | [
-734595
] | [
-5.686080455780029,
6.969480514526367,
16.21820068359375,
12.365297317504883,
19.920639038085938,
5.14337682723999,
13.442158699035645,
-1.7312595844268799,
12.67993450164795,
23.819807052612305,
-19.250080108642578,
31.564411163330078,
-1.2496821880340576,
-42.91887283325195,
-20.121829... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
3.16658091545105,
5.637621879577637,
-0.7732579708099365,
-0.25055599212646484,
-3.083583116531372,
0.12052799761295319,
-1.0569039583206177,
-3.7336490154266357,
0.8887190222740173,
-2.291412115097046,
-3.3040668964385986,
2.99446702003479,
0.8179709911346436,
4.331366062164307,
-0.6326... | [
-734594.4375
] | [
-25.668350219726562,
-5.445967197418213,
-13.182289123535156,
-16.62274169921875,
-13.563660621643066,
20.356300354003906,
-7.635631084442139,
21.716379165649414,
17.855175018310547,
21.224775314331055,
8.15495777130127,
-30.94440269470215,
4.476665496826172,
23.482036590576172,
-0.29188... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-5.038589000701904,
1.0834800004959106,
2.3215649127960205,
1.846925973892212,
0.6573420166969299,
-2.8303139209747314,
3.103764057159424,
0.7686169743537903,
-3.1578989028930664,
5.183916091918945,
0.8605409860610962,
-1.9920560121536255,
-2.698867082595825,
2.3363890647888184,
1.702111... | [
-734597.75
] | [
28.24633026123047,
20.434072494506836,
1.3059293031692505,
12.350936889648438,
0.26813074946403503,
-9.988459587097168,
-26.046314239501953,
-2.120676040649414,
51.07554244995117,
-15.929975509643555,
0.8743188977241516,
-4.901875972747803,
-2.2504522800445557,
-33.14836883544922,
6.6817... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
2.1816210746765137,
-1.79408597946167,
-3.593756914138794,
-0.6845840215682983,
3.629127025604248,
0.3555249869823456,
-0.31841400265693665,
4.642937183380127,
1.1032459735870361,
1.1667590141296387,
5.018011093139648,
2.940026044845581,
0.8995350003242493,
-3.26676607131958,
-1.49289500... | [
-734574.5625
] | [
-27.760770797729492,
-24.959985733032227,
41.24185562133789,
29.962860107421875,
21.252878189086914,
47.66128921508789,
19.66141128540039,
-32.783016204833984,
-15.244446754455566,
-2.673773765563965,
-0.14266850054264069,
0.3616766035556793,
-8.7976713180542,
49.5157470703125,
-48.40009... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-2.5696890354156494,
-0.6346210241317749,
-3.896549940109253,
1.8387030363082886,
1.3645859956741333,
4.31036901473999,
2.3764090538024902,
0.3357419967651367,
4.89586877822876,
2.855027914047241,
-1.9852230548858643,
4.285326957702637,
-1.4780470132827759,
1.8934149742126465,
-3.4444921... | [
-734572.9375
] | [
22.565935134887695,
50.82700729370117,
16.388078689575195,
-3.51155161857605,
-5.827343940734863,
-16.41712760925293,
1.4873634576797485,
0.8080196380615234,
1.6486197710037231,
10.665348052978516,
25.270702362060547,
35.46192932128906,
-31.145904541015625,
-32.938575744628906,
6.9373588... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-2.38080096244812,
-1.260457992553711,
3.768770933151245,
0.7320709824562073,
-2.041182041168213,
-1.3341330289840698,
0.7912369966506958,
-2.1009459495544434,
-2.6416869163513184,
1.2916920185089111,
-0.7628840208053589,
-4.58513879776001,
-0.7447080016136169,
0.6850540041923523,
4.7598... | [
-734558.25
] | [
7.733659267425537,
-6.802806377410889,
30.152545928955078,
3.1260104179382324,
23.973615646362305,
-64.81002807617188,
13.81163215637207,
3.5693023204803467,
15.118545532226562,
-45.832237243652344,
86.58516693115234,
81.49262237548828,
18.207746505737305,
-8.904584884643555,
-20.4796123... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
2.4753758907318115,
-2.3485829830169678,
5.041749000549316,
-2.6529970169067383,
1.0407129526138306,
-0.5207269787788391,
-3.074068069458008,
1.2544679641723633,
-1.6794170141220093,
-2.3502259254455566,
2.3761649131774902,
-3.6827731132507324,
0.7167590260505676,
-0.5034949779510498,
3.... | [
-734561.4375
] | [
-25.093631744384766,
26.953678131103516,
-21.06256675720215,
5.690311431884766,
-48.10626983642578,
9.816232681274414,
-22.277667999267578,
70.63716125488281,
-33.22977066040039,
40.63847732543945,
-19.23250389099121,
25.081594467163086,
40.01396942138672,
12.69995403289795,
-8.506010055... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-0.12991400063037872,
-0.32881200313568115,
3.7889950275421143,
-1.9468499422073364,
-1.2361119985580444,
-1.0430270433425903,
-3.044787883758545,
-0.5792800188064575,
-1.1952500343322754,
-3.6827549934387207,
1.807554006576538,
-0.8814079761505127,
1.8382420539855957,
1.5043690204620361,
... | [
-734581.25
] | [
17.928009033203125,
31.89708137512207,
15.311515808105469,
-9.348994255065918,
12.142102241516113,
-16.855941772460938,
11.8104829788208,
21.283262252807617,
17.14107322692871,
2.955983877182007,
-33.92996597290039,
-14.639331817626953,
-10.312141418457031,
-10.914824485778809,
6.3981118... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-2.026309013366699,
-0.6252679824829102,
4.805130958557129,
1.3443200588226318,
-2.186033010482788,
-1.59683096408844,
0.9470610022544861,
-2.1759350299835205,
-2.8743879795074463,
-0.03825199976563454,
-0.5201820135116577,
-4.464773178100586,
-0.21841299533843994,
1.353463053703308,
4.9... | [
-734595.375
] | [
19.409149169921875,
3.89206862449646,
7.408091068267822,
-7.997411727905273,
16.235233306884766,
-62.3355827331543,
0.674191415309906,
14.64348030090332,
27.592674255371094,
2.040767192840576,
6.952779293060303,
54.20808029174805,
0.16849449276924133,
-30.832666397094727,
-37.44929122924... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
4.586790084838867,
-0.7055839896202087,
2.9499289989471436,
1.9429429769515991,
1.2812310457229614,
-2.1888089179992676,
1.3111389875411987,
1.303002953529358,
-3.3050029277801514,
-1.0552409887313843,
1.5218440294265747,
-4.180862903594971,
2.344896078109741,
-1.7588310241699219,
1.8021... | [
-734570.9375
] | [
-43.01991271972656,
-19.290281295776367,
-4.7131428718566895,
-67.33222961425781,
9.665037155151367,
-6.382426738739014,
-24.29194450378418,
7.693731307983398,
-19.396764755249023,
39.609249114990234,
12.115880966186523,
60.46084213256836,
-3.270477771759033,
30.67742919921875,
19.010566... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
1.458359956741333,
2.8400321006774902,
5.056398868560791,
1.2680660486221313,
-2.8775808811187744,
-0.8238739967346191,
0.28978198766708374,
-3.7273030281066895,
-0.7431700229644775,
-2.1572930812835693,
-3.446096897125244,
-0.6959940195083618,
2.1351020336151123,
4.068624019622803,
2.76... | [
-734564.3125
] | [
-2.26236629486084,
0.6040987372398376,
-24.945775985717773,
-6.868269443511963,
10.895089149475098,
14.973552703857422,
5.069900989532471,
41.97919845581055,
-35.3208122253418,
20.369089126586914,
9.98238754272461,
-62.489830017089844,
-34.55297088623047,
-40.34519577026367,
-4.398914813... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
4.467691898345947,
-1.9124079942703247,
1.0156190395355225,
-2.1268150806427,
-1.6469860076904297,
-0.6016770005226135,
-2.7943689823150635,
-1.2767030000686646,
-1.670982003211975,
-2.9980359077453613,
0.7651389837265015,
-3.0506980419158936,
4.280714988708496,
0.11037600040435791,
2.80... | [
-734595.875
] | [
12.599944114685059,
0.3635181784629822,
14.97107982635498,
-18.17876434326172,
22.253408432006836,
-27.368967056274414,
10.99518871307373,
-0.26679906249046326,
6.339976787567139,
20.25075912475586,
7.902406215667725,
55.009429931640625,
23.795133590698242,
-14.24102783203125,
-11.383530... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-1.6964069604873657,
-3.438488006591797,
-0.8888779878616333,
-0.8444129824638367,
3.0145959854125977,
-1.420516014099121,
-1.272009015083313,
4.115427017211914,
-0.8421130180358887,
-1.019860029220581,
5.242127895355225,
1.2877089977264404,
0.7614820003509521,
-3.8187971115112305,
0.156... | [
-734602.125
] | [
23.37315559387207,
-0.516306459903717,
17.645811080932617,
-10.442436218261719,
32.81267547607422,
27.176624298095703,
1.7560906410217285,
-4.500959396362305,
0.5844710469245911,
-2.7164669036865234,
-2.580775737762451,
-3.1579837799072266,
-23.674564361572266,
21.15557289123535,
-6.5310... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
1.9476699829101562,
-3.7394139766693115,
1.0340850353240967,
-1.3205889463424683,
3.401782989501953,
1.725275993347168,
-0.878803014755249,
3.9666190147399902,
2.7989070415496826,
1.1196069717407227,
3.8401520252227783,
4.223936080932617,
0.7975199818611145,
-3.354062080383301,
-1.353415... | [
-734600.0625
] | [
5.9918718338012695,
-10.30295467376709,
-10.573759078979492,
1.884586215019226,
14.266681671142578,
7.881439685821533,
16.831035614013672,
-15.199219703674316,
1.0232734680175781,
-15.284844398498535,
-20.71397590637207,
-35.995880126953125,
-13.702580451965332,
13.622464179992676,
9.524... |
[H:11][C:5]([H:12])([H:13])[N:3]([H:8])[C:1](=[N+:2]([H:6])[H:7])[N:4]([H:9])[H:10].[H:15][S:14][H:16] | [
2.59761905670166,
2.9651989936828613,
2.050668954849243,
3.317639112472534,
3.8720788955688477,
2.714418888092041,
2.3208189010620117,
1.7967989444732666,
2.6186389923095703,
2.1590890884399414,
3.2393391132354736,
0.8165199756622314,
2.758989095687866,
1.4171390533447266,
3.957947969436... | [
-404394.84375
] | [
0.2834017276763916,
0.4926600158214569,
0.1275421679019928,
3.914555311203003,
4.92606782913208,
3.6034090518951416,
-8.077571868896484,
-8.17264461517334,
-9.451576232910156,
-1.9439958333969116,
1.0943443775177002,
-5.3502607345581055,
2.735187530517578,
-4.219036102294922,
10.20327758... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-4.280747890472412,
1.2623679637908936,
4.266712188720703,
4.246316909790039,
-0.42351898550987244,
0.24241000413894653,
4.610674858093262,
-1.1024949550628662,
-0.6765890121459961,
3.7653629779815674,
-1.728227972984314,
-2.8865530490875244,
-3.11565899848938,
-0.08819500356912613,
2.29... | [
-734567.4375
] | [
-12.867883682250977,
-6.763087272644043,
-2.4223573207855225,
-60.79662322998047,
41.239219665527344,
120.57091522216797,
31.78268814086914,
-42.58149337768555,
-112.72698211669922,
16.320589065551758,
36.84743118286133,
13.519744873046875,
29.258455276489258,
22.2674560546875,
2.2096185... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-2.3544299602508545,
4.245971202850342,
-0.08091399818658829,
2.3445210456848145,
-1.848680019378662,
-1.4064819812774658,
1.771697998046875,
-2.935436964035034,
-1.5850130319595337,
-0.3000899851322174,
-3.929482936859131,
-0.9834259748458862,
0.04728600010275841,
3.413785934448242,
-0.... | [
-734566.3125
] | [
-14.21691608428955,
-4.7636613845825195,
-16.963176727294922,
39.7518424987793,
31.884313583374023,
2.226632833480835,
-36.52444839477539,
-75.2406997680664,
-44.776336669921875,
-9.598280906677246,
-6.804234981536865,
31.432832717895508,
-0.142021045088768,
-1.899431586265564,
35.899894... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
0.36392301321029663,
-1.6878139972686768,
6.260813236236572,
-0.320933997631073,
3.4980781078338623,
-2.2947540283203125,
-0.03788699954748154,
3.2213079929351807,
-3.5332229137420654,
0.4213460087776184,
0.9822070002555847,
-4.556371212005615,
-0.08802399784326553,
-2.0634570121765137,
... | [
-734560.1875
] | [
5.522984981536865,
-0.3513789176940918,
-62.70680236816406,
18.807584762573242,
17.40512466430664,
-26.248720169067383,
-18.309677124023438,
-41.128273010253906,
44.346702575683594,
44.00755310058594,
62.57622146606445,
-14.806358337402344,
7.471315383911133,
7.955825328826904,
67.718811... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-3.188899040222168,
0.4901230037212372,
-3.5540149211883545,
1.5884430408477783,
0.49372199177742004,
4.407861232757568,
1.9925470352172852,
-0.6308349967002869,
4.858575820922852,
2.521373987197876,
-2.8345460891723633,
3.905822992324829,
-1.3976229429244995,
2.4393489360809326,
-3.2821... | [
-734597.5625
] | [
5.692149639129639,
15.122040748596191,
6.279176235198975,
-11.027772903442383,
1.0006052255630493,
-14.795924186706543,
6.538948059082031,
-13.742928504943848,
-18.460006713867188,
-16.40778350830078,
16.450332641601562,
-12.126972198486328,
-8.151834487915039,
-9.123246192932129,
8.2305... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
3.8185970783233643,
-3.0259358882904053,
0.5139060020446777,
-2.2597129344940186,
-1.0821709632873535,
-0.38100799918174744,
-3.465956926345825,
-0.6604089736938477,
-0.4460510015487671,
-4.3481221199035645,
1.5634030103683472,
-0.6384260058403015,
4.419511795043945,
-0.6675480008125305,
... | [
-734584.9375
] | [
0.6331169605255127,
27.232616424560547,
5.588807582855225,
11.252887725830078,
-25.100069046020508,
37.152034759521484,
30.98722267150879,
53.97541046142578,
-27.490354537963867,
-35.8051643371582,
-19.39596939086914,
-15.481213569641113,
18.126140594482422,
-9.385008811950684,
-9.710966... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-5.315073013305664,
-0.40683698654174805,
1.6936839818954468,
2.6492879390716553,
-0.22102400660514832,
-2.2735800743103027,
3.7977240085601807,
0.2932960093021393,
-2.447335958480835,
5.326735019683838,
1.7023049592971802,
-1.275581955909729,
-3.3719470500946045,
0.14444099366664886,
0.... | [
-734599.375
] | [
16.149723052978516,
2.4093973636627197,
-0.4148120582103729,
-21.559741973876953,
-11.239173889160156,
9.659981727600098,
17.36541175842285,
15.804581642150879,
-5.11213493347168,
-22.42391014099121,
-10.2589111328125,
7.4745774269104,
19.01232147216797,
11.67681884765625,
19.56078147888... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-3.79475998878479,
-0.8618389964103699,
1.956928014755249,
1.0810409784317017,
-1.6528069972991943,
-1.7391419410705566,
2.197021961212158,
-2.289594888687134,
-1.8573130369186401,
4.385170936584473,
-2.0423920154571533,
-0.8532649874687195,
-1.3258670568466187,
-0.10287199914455414,
2.8... | [
-734594.25
] | [
42.09881591796875,
3.929858446121216,
-2.201643943786621,
-37.70094299316406,
-20.92093276977539,
-21.5201358795166,
-6.28713321685791,
39.402286529541016,
27.932598114013672,
-27.99633026123047,
46.553836822509766,
-10.695478439331055,
-23.861799240112305,
10.076231002807617,
-48.433921... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
3.175887107849121,
-1.720749020576477,
-2.6589279174804688,
-1.2958070039749146,
3.1778509616851807,
2.3877010345458984,
-0.566627025604248,
4.169990062713623,
2.8384180068969727,
1.8193680047988892,
4.498977184295654,
3.3305819034576416,
0.7577760219573975,
-2.8683650493621826,
-2.20386... | [
-734604.25
] | [
-25.726016998291016,
-11.983914375305176,
6.7749810218811035,
-8.973459243774414,
37.78279495239258,
2.6611685752868652,
4.338450908660889,
-28.37483024597168,
1.8271842002868652,
-34.48125457763672,
-18.48784065246582,
-19.828033447265625,
22.11342430114746,
29.78658676147461,
2.8643519... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
1.5096230506896973,
4.026924133300781,
4.668690204620361,
1.0736620426177979,
-2.6958680152893066,
-1.4911409616470337,
0.15306200087070465,
-3.6269869804382324,
-1.4241310358047485,
-1.8297829627990723,
-4.0088958740234375,
-0.03272299841046333,
2.2951810359954834,
4.525404930114746,
2.... | [
-734598
] | [
-0.5316747426986694,
7.177340507507324,
-45.262306213378906,
-27.499326705932617,
-17.53995704650879,
-10.756579399108887,
14.968770027160645,
14.018817901611328,
30.410181045532227,
6.730643272399902,
44.63515090942383,
-14.902360916137695,
-27.257278442382812,
-5.169156551361084,
18.71... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-3.7055139541625977,
-2.3013389110565186,
0.37899500131607056,
3.8995211124420166,
1.8994959592819214,
-0.8421609997749329,
4.911643028259277,
1.061777949333191,
-0.6469669938087463,
5.2409491539001465,
-1.1259269714355469,
0.30688199400901794,
-3.9825339317321777,
0.3389419913291931,
0.... | [
-734566.1875
] | [
-1.5797970294952393,
25.43865394592285,
-1.973017692565918,
29.854656219482422,
23.882673263549805,
-5.42206335067749,
-13.665241241455078,
29.752769470214844,
-49.945796966552734,
-12.91158390045166,
32.89003372192383,
-3.4885194301605225,
7.834395885467529,
-17.61089324951172,
-17.1441... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-5.252734184265137,
0.7105569839477539,
2.0774900913238525,
2.9537770748138428,
-1.3448259830474854,
-1.1164029836654663,
3.942167043685913,
-0.8753430247306824,
-1.802935004234314,
4.687190055847168,
1.4684460163116455,
-2.2835938930511475,
-3.353187084197998,
-0.9994869828224182,
1.387... | [
-734564.5625
] | [
26.02875328063965,
-16.203405380249023,
6.9901814460754395,
25.25250244140625,
-23.65934181213379,
-34.66258239746094,
-18.050655364990234,
32.4779167175293,
5.617108345031738,
-33.39385986328125,
-12.14344310760498,
27.651002883911133,
28.52684211730957,
12.339445114135742,
-16.92585182... |
[H:33][c:13]1[c:15]([c:17]([c:14]([c:18]([c:16]1[N:21]([C:29]([H:49])([H:50])[C:27]([H:45])([H:46])[Cl:8])[C:30]([H:51])([H:52])[C:28]([H:47])([H:48])[Cl:9])[N+:24](=[O:5])[O-:7])[H:34])[N+:23](=[O:4])[O-:6])[C:10](=[O:1])[N:19]([H:35])[H:36].[H:56][C@@:32]([C:12](=[O:3])[N:20]([H:37])[C:26]([H:42])([H:43])[H:44])([C:3... | [
1.6245559453964233,
-4.407709121704102,
3.2250521183013916,
-2.127490997314453,
7.091770172119141,
1.9559199810028076,
-0.33469098806381226,
2.563426971435547,
0.5236650109291077,
4.101350784301758,
-6.375699043273926,
0.7870630025863647,
0.6134549975395203,
-2.117216110229492,
-3.254936... | [
-1529634
] | [
4.859513759613037,
34.56452941894531,
-13.925813674926758,
1.4734110832214355,
-8.806750297546387,
-3.511481761932373,
-15.772802352905273,
3.5817036628723145,
-0.8813958764076233,
-7.293309211730957,
12.440391540527344,
-13.13864803314209,
2.8830273151397705,
-25.61499786376953,
9.27086... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
1.5134459733963013,
2.8761050701141357,
5.800137996673584,
-0.464352011680603,
-2.21608304977417,
-1.3585489988327026,
-0.9477279782295227,
-2.134799003601074,
-2.4835050106048584,
-1.1771689653396606,
-0.5566719770431519,
-4.511569976806641,
-0.19390399754047394,
1.50627601146698,
4.288... | [
-734552.625
] | [
-16.34981918334961,
15.656013488769531,
36.27986145019531,
19.02594757080078,
47.488075256347656,
18.487728118896484,
-58.848148345947266,
-39.79801940917969,
-138.19271850585938,
14.687739372253418,
7.127729415893555,
84.42395782470703,
-38.313392639160156,
-37.958641052246094,
-31.3759... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
2.6935200691223145,
1.0313090085983276,
6.136236190795898,
-0.8191289901733398,
-1.298117995262146,
-2.592540979385376,
-1.5142029523849487,
-0.6294519901275635,
-3.440716028213501,
-2.077255964279175,
1.6657580137252808,
-3.785085916519165,
0.649865984916687,
1.521178960800171,
4.375129... | [
-734602.5625
] | [
-29.410295486450195,
5.285175800323486,
-25.839414596557617,
-0.34561702609062195,
-16.77873992919922,
-6.147625923156738,
12.422464370727539,
22.6262149810791,
20.26542854309082,
-2.3552658557891846,
-3.183417320251465,
15.4302339553833,
19.69312286376953,
-28.695106506347656,
14.222068... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-0.621291995048523,
3.7735610008239746,
-3.0290839672088623,
1.044782042503357,
1.5180939435958862,
4.242424011230469,
2.318221092224121,
1.5480029582977295,
4.607117176055908,
4.1871819496154785,
0.2572360038757324,
4.024934768676758,
-1.994333028793335,
1.4337600469589233,
-3.137691020... | [
-734579.0625
] | [
-7.668364524841309,
-63.058902740478516,
-3.294776439666748,
39.3239631652832,
-6.079773426055908,
-14.888994216918945,
-36.839012145996094,
-38.33534240722656,
-37.46497344970703,
21.151351928710938,
1.1529476642608643,
0.1281113624572754,
34.412166595458984,
-14.817380905151367,
5.7821... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-4.285585880279541,
0.584492027759552,
4.3173699378967285,
4.293272018432617,
0.01810299977660179,
0.21154600381851196,
4.773978233337402,
-0.361160010099411,
-0.9642109870910645,
4.010455131530762,
-0.5003010034561157,
-3.2720139026641846,
-3.340506076812744,
-0.07159300148487091,
1.881... | [
-734594.125
] | [
8.78773307800293,
3.7626824378967285,
-31.92230796813965,
4.907583236694336,
-9.644250869750977,
-56.06853485107422,
-17.32463264465332,
9.038345336914062,
15.174412727355957,
-6.048172473907471,
7.4513068199157715,
36.65978240966797,
16.754642486572266,
18.213687896728516,
21.4920406341... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-3.34529709815979,
-1.3162169456481934,
1.811089038848877,
1.8259049654006958,
-2.2180120944976807,
-0.9419689774513245,
2.85290789604187,
-2.678622007369995,
-0.27046000957489014,
4.80419921875,
-1.5397850275039673,
0.9704200029373169,
-2.0635859966278076,
0.968878984451294,
2.792248010... | [
-734568.625
] | [
21.52689552307129,
33.81119918823242,
10.765028953552246,
10.070019721984863,
19.755878448486328,
68.99176788330078,
40.269065856933594,
8.769280433654785,
-41.708858489990234,
-26.403154373168945,
-68.06888580322266,
-12.12106704711914,
28.094314575195312,
-17.213987350463867,
-48.25878... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-1.5361779928207397,
6.521166801452637,
-0.138154998421669,
0.6844450235366821,
-2.931164026260376,
2.727241039276123,
1.6002140045166016,
-3.816688060760498,
2.381448984146118,
3.4760079383850098,
-3.8557980060577393,
0.7250639796257019,
0.5067579746246338,
4.800070762634277,
-0.2779839... | [
-734561.875
] | [
28.346439361572266,
-53.07891082763672,
17.226701736450195,
27.99593162536621,
-9.892997741699219,
-57.40151596069336,
7.127758979797363,
52.12874984741211,
-18.82864761352539,
-41.24785232543945,
21.53096580505371,
-24.347612380981445,
-11.108623504638672,
-33.40639114379883,
14.5213928... |
[H:35][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:37])[H:39])[C:32]([H:54])([H:55])[C@@:33]([H:56])([C:13](=[O:5])[N:27]([H:44])[C:31]([H:51])([H:52])[H:53])[N:28]([H:45])[C:11](=[O:3])[C:29]([H:46])([H:47])[H:48])[H:38])[H:36].[H:49][C:30]([H:50])([C:15]1=[N:7][N:25]([C:17]2=[C:16]([C:9]1=[O:1])[C:10](=[O:2])[N:26]([... | [
-2.723170042037964,
0.28578299283981323,
2.4861440658569336,
-4.1684041023254395,
0.2649039924144745,
-0.0003209999995306134,
4.394062042236328,
3.8500289916992188,
-1.412222981452942,
-1.7019740343093872,
0.9056620001792908,
5.760616779327393,
3.4236090183258057,
2.233799934387207,
-4.8... | [
-1010764.5625
] | [
3.6981003284454346,
-8.171940803527832,
11.084978103637695,
7.52336311340332,
4.946516036987305,
6.313083648681641,
0.15918225049972534,
-8.664066314697266,
-5.308700084686279,
-25.56409454345703,
-18.260990142822266,
4.617036819458008,
-6.740569591522217,
-0.03404492139816284,
10.167694... |
[H:35][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:37])[H:39])[C:32]([H:54])([H:55])[C@@:33]([H:56])([C:13](=[O:5])[N:27]([H:44])[C:31]([H:51])([H:52])[H:53])[N:28]([H:45])[C:11](=[O:3])[C:29]([H:46])([H:47])[H:48])[H:38])[H:36].[H:49][C:30]([H:50])([C:15]1=[N:7][N:25]([C:17]2=[C:16]([C:9]1=[O:1])[C:10](=[O:2])[N:26]([... | [
-1.5894759893417358,
2.1644880771636963,
-2.4162158966064453,
-2.244400978088379,
3.370774984359741,
0.11663000285625458,
-1.1434379816055298,
-5.61129093170166,
1.149243950843811,
-1.5188469886779785,
0.9151290059089661,
-5.719915866851807,
-0.286422997713089,
-4.1562089920043945,
4.793... | [
-1010765.125
] | [
9.324702262878418,
0.04162231832742691,
-10.668514251708984,
-0.7049409747123718,
-8.224881172180176,
-6.667088031768799,
7.391443252563477,
3.765322208404541,
5.699124813079834,
2.376657009124756,
31.768556594848633,
-3.3062148094177246,
-2.5997467041015625,
5.586628437042236,
-9.950304... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-1.412883996963501,
6.007494926452637,
2.0826261043548584,
0.7165169715881348,
-3.1670000553131104,
1.232077956199646,
1.6122770309448242,
-3.886167049407959,
0.6569129824638367,
3.2609169483184814,
-3.6380069255828857,
-1.1523720026016235,
0.7294570207595825,
4.535369873046875,
1.246817... | [
-734596.3125
] | [
24.595773696899414,
-2.261716365814209,
-10.559815406799316,
8.075727462768555,
-13.942852973937988,
-7.768279075622559,
15.435813903808594,
15.309736251831055,
-15.868462562561035,
-47.653202056884766,
30.360193252563477,
13.384519577026367,
-25.117063522338867,
-3.538710594177246,
-6.9... |
[H:20][c:8]1[c:7]([c:11]2[c:10]([c:9]([c:12]1[C:16]([H:24])([H:25])[C@:17]3([N:15]([C:6](=[S:1])[O:5][N:14]3[H:22])[H:23])[H:26])[H:21])[N:2]=[N:3][N:13]2[O:4][H:18])[H:19] | [
-3.1572790145874023,
1.5098210573196411,
-1.0972609519958496,
0.958200991153717,
3.620858907699585,
1.086743950843811,
1.4175050258636475,
4.112722873687744,
2.249769926071167,
2.356127977371216,
3.0549209117889404,
4.257942199707031,
-1.876283049583435,
-0.34500399231910706,
-2.47751498... | [
-734583.75
] | [
23.713777542114258,
-28.134681701660156,
-2.0635480880737305,
36.81436538696289,
27.5238094329834,
36.65621566772461,
-25.32299041748047,
-17.720504760742188,
-17.080976486206055,
-25.74496841430664,
51.569366455078125,
40.671180725097656,
12.69528579711914,
-24.062604904174805,
49.00397... |
[H:4][C:1](=[C:2]([H:6])[P:3]([H:7])[H:8])[H:5].[H:10][O:9][H:11].[H:13][O:12][H:14].[H:16][O:15][H:17].[H:19][O:18][H:20].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O:48][H:50].[H:52][... | [
1.912302017211914,
0.18352699279785156,
0.34942901134490967,
0.8510749936103821,
-0.6868240237236023,
0.17531999945640564,
-0.9014300107955933,
-0.20698300004005432,
-0.09245599806308746,
1.6200040578842163,
1.1680610179901123,
0.33461999893188477,
2.964081048965454,
-0.07160499691963196,
... | [
-1223108.25
] | [
-41.55392074584961,
-68.81381225585938,
-0.9109287261962891,
41.753761291503906,
-5.20578145980835,
8.217644691467285,
11.191892623901367,
8.825392723083496,
6.627089977264404,
-0.42712563276290894,
57.19127655029297,
1.494732141494751,
-23.556285858154297,
-3.8864905834198,
-10.19400501... |
[H:4][C:1](=[C:2]([H:6])[P:3]([H:7])[H:8])[H:5].[H:10][O:9][H:11].[H:13][O:12][H:14].[H:16][O:15][H:17].[H:19][O:18][H:20].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O:48][H:50].[H:52][... | [
-1.2560080289840698,
0.9429069757461548,
1.1103880405426025,
-1.0295259952545166,
0.13454799354076385,
0.045843999832868576,
0.47678500413894653,
0.4257870018482208,
-0.9827370047569275,
-0.5907120108604431,
1.7395310401916504,
1.3694889545440674,
-2.1124229431152344,
0.6197019815444946,
... | [
-1223123.375
] | [
-2.4751524925231934,
-50.12541198730469,
-43.62459182739258,
33.15970993041992,
31.677404403686523,
20.4725284576416,
-33.43295669555664,
-36.38886642456055,
4.912735462188721,
0.33365800976753235,
7.141416072845459,
9.23647403717041,
-8.122529983520508,
16.638900756835938,
12.1946525573... |
[H:4][C:1](=[C:2]([H:6])[P:3]([H:7])[H:8])[H:5].[H:10][O:9][H:11].[H:13][O:12][H:14].[H:16][O:15][H:17].[H:19][O:18][H:20].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O:48][H:50].[H:52][... | [
0.048500001430511475,
-1.3953360319137573,
1.5634039640426636,
0.5215640068054199,
-0.4140459895133972,
0.6320350170135498,
-0.8106470108032227,
0.8788989782333374,
0.05772000178694725,
-0.8972399830818176,
-1.3942370414733887,
2.0279080867767334,
0.7183470129966736,
-2.096069097518921,
... | [
-1223114.875
] | [
53.16847610473633,
83.12200164794922,
-72.98727416992188,
-89.00628662109375,
-63.8665657043457,
59.14890670776367,
45.0836181640625,
-16.174854278564453,
23.819730758666992,
-28.925432205200195,
4.713373184204102,
0.12282378226518631,
18.553068161010742,
-10.694167137145996,
0.159875944... |
[H:40][C@@:20]([C:10](=[O:4])[N:12]([H:24])[C:15]([H:29])([H:30])[H:31])([C:19]([H:38])([H:39])[C:9](=[O:3])[N:11]([H:22])[H:23])[N:13]([H:25])[C:7](=[O:1])[C:14]([H:26])([H:27])[H:28].[H:35][C@@:17]([C:8](=[O:2])[O:6][H:21])([C:18]([H:36])([H:37])[C:16]([H:32])([H:33])[H:34])[Cl:5] | [
0.947547972202301,
-2.2179811000823975,
3.150017023086548,
-1.5332969427108765,
0.9160199761390686,
0.35363900661468506,
-0.17375800013542175,
-2.9773709774017334,
-1.542598009109497,
3.387928009033203,
-0.4010170102119446,
1.2077300548553467,
-0.6046599745750427,
2.1275548934936523,
-2.... | [
-898527
] | [
3.8881566524505615,
1.0598359107971191,
-8.006072998046875,
-2.344364643096924,
29.012296676635742,
12.069892883300781,
6.646548271179199,
-16.087249755859375,
10.796092987060547,
-11.244898796081543,
4.179595947265625,
2.6359901428222656,
-2.7164504528045654,
16.193302154541016,
13.4287... |
[H:4][C:1](=[C:2]([H:6])[P:3]([H:7])[H:8])[H:5].[H:10][O:9][H:11].[H:13][O:12][H:14].[H:16][O:15][H:17].[H:19][O:18][H:20].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O:48][H:50].[H:52][... | [
0.43268901109695435,
0.21525700390338898,
-1.277616024017334,
0.2392680048942566,
0.4613330066204071,
0.09365899860858917,
-0.7600719928741455,
-0.6953999996185303,
1.1185009479522705,
-0.15059900283813477,
-0.5330550074577332,
-1.7177619934082031,
1.0800509452819824,
0.748619019985199,
... | [
-1223123.125
] | [
-11.149486541748047,
31.12209701538086,
80.40386962890625,
5.500906467437744,
-27.548912048339844,
-72.18656921386719,
16.965770721435547,
26.36490249633789,
27.620851516723633,
-14.238709449768066,
-28.3116455078125,
-16.070026397705078,
1.0027101039886475,
5.421212196350098,
15.7222595... |
[H:4][C:1](=[C:2]([H:6])[P:3]([H:7])[H:8])[H:5].[H:10][O:9][H:11].[H:13][O:12][H:14].[H:16][O:15][H:17].[H:19][O:18][H:20].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O:48][H:50].[H:52][... | [
-1.2782540321350098,
-0.9560080170631409,
-0.35545799136161804,
-0.5882499814033508,
0.13945099711418152,
0.1353359967470169,
1.1753599643707275,
0.1977819949388504,
-0.13116900622844696,
-0.7602189779281616,
-1.6980839967727661,
-0.9820640087127686,
-2.330631971359253,
-1.042335033416748,... | [
-1223118.5
] | [
55.341827392578125,
50.134788513183594,
-3.591251850128174,
-20.798845291137695,
-78.57280731201172,
-27.598909378051758,
-11.268457412719727,
-1.5126451253890991,
-14.881094932556152,
-6.055226802825928,
9.286436080932617,
7.694249629974365,
-21.061002731323242,
-2.334055185317993,
12.8... |
[H:4][C:1](=[C:2]([H:6])[P:3]([H:7])[H:8])[H:5].[H:10][O:9][H:11].[H:13][O:12][H:14].[H:16][O:15][H:17].[H:19][O:18][H:20].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O:48][H:50].[H:52][... | [
0.9872270226478577,
-1.0566129684448242,
-0.10030700266361237,
-0.20545999705791473,
-0.45945900678634644,
0.3551099896430969,
-0.5465599894523621,
1.2489709854125977,
-0.09013800323009491,
1.6860569715499878,
-0.478412002325058,
-0.7222430109977722,
1.0944700241088867,
-2.0985629558563232... | [
-1223120.125
] | [
-81.1098403930664,
63.88414764404297,
8.865640640258789,
91.59980010986328,
-10.287508964538574,
-46.38151168823242,
-16.042428970336914,
-1.133410096168518,
5.274434566497803,
-1.9817737340927124,
-8.21109676361084,
16.1661376953125,
7.91436767578125,
-27.225589752197266,
1.440331459045... |
[H:4][C:1](=[C:2]([H:6])[P:3]([H:7])[H:8])[H:5].[H:10][O:9][H:11].[H:13][O:12][H:14].[H:16][O:15][H:17].[H:19][O:18][H:20].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O:48][H:50].[H:52][... | [
0.5128660202026367,
-0.14935000240802765,
-1.313815951347351,
0.043150998651981354,
-0.6727229952812195,
-0.08769199997186661,
-1.2946009635925293,
0.27832600474357605,
0.872996985912323,
0.11197099834680557,
0.732001006603241,
-1.6662169694900513,
1.3121039867401123,
-0.6945459842681885,
... | [
-1223121.5
] | [
-5.01942253112793,
-83.75550842285156,
91.41504669189453,
-14.698412895202637,
89.23407745361328,
-78.51567840576172,
27.634187698364258,
-6.5939249992370605,
-26.306737899780273,
-16.740766525268555,
40.430030822753906,
-21.296894073486328,
-16.86803436279297,
12.376825332641602,
9.2743... |
[H:4][C:1](=[C:2]([H:6])[P:3]([H:7])[H:8])[H:5].[H:10][O:9][H:11].[H:13][O:12][H:14].[H:16][O:15][H:17].[H:19][O:18][H:20].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O:48][H:50].[H:52][... | [
0.25870999693870544,
-0.7898179888725281,
1.2864619493484497,
-0.26660001277923584,
-0.026281999424099922,
0.23570799827575684,
0.6685709953308105,
0.7112889885902405,
-1.1575859785079956,
1.29140305519104,
-0.953345000743866,
1.3672009706497192,
-0.4064280092716217,
-1.0618849992752075,
... | [
-1223086
] | [
-53.833587646484375,
66.82339477539062,
-65.54721069335938,
28.861528396606445,
-36.04690170288086,
44.3968391418457,
-17.301816940307617,
-34.032833099365234,
31.444904327392578,
25.70930290222168,
-6.41670036315918,
6.5668134689331055,
2.6225273609161377,
-8.632330894470215,
-7.2440347... |
[H:40][C@@:20]([C:10](=[O:4])[N:12]([H:24])[C:15]([H:29])([H:30])[H:31])([C:19]([H:38])([H:39])[C:9](=[O:3])[N:11]([H:22])[H:23])[N:13]([H:25])[C:7](=[O:1])[C:14]([H:26])([H:27])[H:28].[H:35][C@@:17]([C:8](=[O:2])[O:6][H:21])([C:18]([H:36])([H:37])[C:16]([H:32])([H:33])[H:34])[Cl:5] | [
-0.6051480174064636,
-3.893589973449707,
-0.13921800255775452,
1.5006740093231201,
0.4138390123844147,
-0.39988699555397034,
0.08580300211906433,
-1.090527057647705,
3.4539248943328857,
-3.885143995285034,
-0.9653739929199219,
0.717058002948761,
0.4121350049972534,
3.102755069732666,
0.4... | [
-898531.9375
] | [
-8.395255088806152,
-5.894284725189209,
2.0009117126464844,
-1.1109102964401245,
13.929669380187988,
-29.084184646606445,
-4.6565141677856445,
-18.46627426147461,
1.440197467803955,
9.275617599487305,
-1.4224669933319092,
4.514468193054199,
3.6256988048553467,
-0.8825010657310486,
-17.73... |
[H:40][C@@:20]([C:10](=[O:4])[N:12]([H:24])[C:15]([H:29])([H:30])[H:31])([C:19]([H:38])([H:39])[C:9](=[O:3])[N:11]([H:22])[H:23])[N:13]([H:25])[C:7](=[O:1])[C:14]([H:26])([H:27])[H:28].[H:35][C@@:17]([C:8](=[O:2])[O:6][H:21])([C:18]([H:36])([H:37])[C:16]([H:32])([H:33])[H:34])[Cl:5] | [
1.3736380338668823,
-0.47072699666023254,
-3.19400691986084,
-0.14235399663448334,
-3.4798550605773926,
2.903573989868164,
-3.092176914215088,
-0.006451999768614769,
-1.603477954864502,
1.7679359912872314,
1.3019460439682007,
-0.083017997443676,
-1.451977014541626,
-0.7341139912605286,
3... | [
-898529
] | [
-5.086618423461914,
7.951237201690674,
7.426759243011475,
-4.836374759674072,
15.689238548278809,
-34.19728088378906,
2.582674264907837,
4.7170820236206055,
-18.90625,
-8.334188461303711,
-7.083351135253906,
-3.487107276916504,
3.646589517593384,
-5.857405662536621,
-10.854497909545898,
... |
[H:4][C:1](=[C:2]([H:6])[P:3]([H:7])[H:8])[H:5].[H:10][O:9][H:11].[H:13][O:12][H:14].[H:16][O:15][H:17].[H:19][O:18][H:20].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O:48][H:50].[H:52][... | [
0.7391459941864014,
-1.014248013496399,
0.05340899899601936,
0.4632300138473511,
0.12537500262260437,
-0.5668659806251526,
-0.8497520089149475,
1.2360539436340332,
0.0778999999165535,
0.3694329857826233,
-1.452478051185608,
0.9894090294837952,
1.519381046295166,
-1.5889170169830322,
-0.4... | [
-1223099
] | [
24.27642059326172,
-16.68732452392578,
-9.865396499633789,
-11.298425674438477,
12.364577293395996,
-0.9620482921600342,
22.60391616821289,
4.336805820465088,
4.148170471191406,
-3.5048279762268066,
11.527949333190918,
-11.965116500854492,
-8.897710800170898,
-2.002098798751831,
14.50217... |
[H:4][C:1](=[C:2]([H:6])[P:3]([H:7])[H:8])[H:5].[H:10][O:9][H:11].[H:13][O:12][H:14].[H:16][O:15][H:17].[H:19][O:18][H:20].[H:22][O:21][H:23].[H:25][O:24][H:26].[H:28][O:27][H:29].[H:31][O:30][H:32].[H:34][O:33][H:35].[H:37][O:36][H:38].[H:40][O:39][H:41].[H:43][O:42][H:44].[H:46][O:45][H:47].[H:49][O:48][H:50].[H:52][... | [
-0.6544349789619446,
0.9537360072135925,
-0.8221780061721802,
-0.6382489800453186,
-0.2049410045146942,
-0.1457729935646057,
0.974793016910553,
-0.9003649950027466,
0.6276640295982361,
0.2332019954919815,
1.555737018585205,
-1.055467963218689,
-1.6315189599990845,
1.2783650159835815,
-1.... | [
-1223121
] | [
-1.0344284772872925,
-21.326528549194336,
7.84298849105835,
37.54426574707031,
5.906778335571289,
10.453825950622559,
-13.245756149291992,
-15.534371376037598,
-21.254959106445312,
-13.160565376281738,
-9.04995346069336,
4.872499465942383,
6.046872615814209,
6.821632385253906,
-1.1190142... |
[H:29][c:14]1[c:13]([c:15]([c:17]([c:18]([c:16]1[H:31])[C:22]([H:36])([H:37])[H:38])[N:20]([C:23]([H:39])([H:40])[C:7](=[O:1])[N:19]([H:32])/[N:5]=[C:8](\[H:26])/[C:11]2=[C:9]([C:10](=[C:12]([O:6]2)[C:21]([H:33])([H:34])[H:35])[Br:4])[H:27])[S:25](=[O:2])(=[O:3])[C:24]([H:41])([H:42])[H:43])[H:30])[H:28] | [
2.833306074142456,
-0.1442749947309494,
0.3919749855995178,
-1.5067239999771118,
0.9515650272369385,
-0.9861099720001221,
-1.1430319547653198,
1.451475977897644,
1.3831379413604736,
1.702936053276062,
-6.635828018188477,
5.254036903381348,
0.9856320023536682,
-2.1007440090179443,
0.65531... | [
-2546279
] | [
-88.14034271240234,
52.0534553527832,
4.438033580780029,
10.152021408081055,
12.153570175170898,
14.917745590209961,
0.8303486704826355,
22.57429313659668,
-11.939949035644531,
-14.966146469116211,
2.569734573364258,
-15.813822746276855,
-3.156308174133301,
-38.37112045288086,
29.9125022... |
[H:29][c:14]1[c:13]([c:15]([c:17]([c:18]([c:16]1[H:31])[C:22]([H:36])([H:37])[H:38])[N:20]([C:23]([H:39])([H:40])[C:7](=[O:1])[N:19]([H:32])/[N:5]=[C:8](/[H:26])\[C:11]2=[C:9]([C:10](=[C:12]([O:6]2)[C:21]([H:33])([H:34])[H:35])[Br:4])[H:27])[S:25](=[O:2])(=[O:3])[C:24]([H:41])([H:42])[H:43])[H:30])[H:28] | [
3.475666046142578,
1.340319037437439,
3.224824905395508,
2.7453460693359375,
1.5798280239105225,
-1.9547929763793945,
1.808411955833435,
-0.42787399888038635,
-1.0446699857711792,
-1.2125740051269531,
-5.449641227722168,
-0.14387300610542297,
3.192789077758789,
-1.3831299543380737,
2.625... | [
-2546328.25
] | [
-19.18643569946289,
-6.407036304473877,
-54.11265563964844,
-27.628896713256836,
15.331974983215332,
10.032305717468262,
-31.119037628173828,
33.331512451171875,
0.3542853891849518,
21.493066787719727,
14.573071479797363,
10.140847206115723,
-4.822601318359375,
-39.97319793701172,
3.1094... |
[H:29][c:14]1[c:13]([c:15]([c:17]([c:18]([c:16]1[H:31])[C:22]([H:36])([H:37])[H:38])[N:20]([C:23]([H:39])([H:40])[C:7](=[O:1])[N:19]([H:32])[N:5]=[C:8]([H:26])[C:11]2=[C:9]([C:10](=[C:12]([O:6]2)[C:21]([H:33])([H:34])[H:35])[Br:4])[H:27])[S:25](=[O:2])(=[O:3])[C:24]([H:41])([H:42])[H:43])[H:30])[H:28] | [
-3.5524210929870605,
-0.27806100249290466,
0.2862609922885895,
-0.21546900272369385,
2.452291965484619,
-2.2340800762176514,
-1.0348869562149048,
0.18359899520874023,
-1.9844969511032104,
5.7510881423950195,
-2.922137975692749,
-0.7012640237808228,
-0.3899419903755188,
-1.7112699747085571,... | [
-2546324.5
] | [
24.048303604125977,
-5.356700897216797,
10.359514236450195,
-33.46882247924805,
-0.00805172510445118,
33.21787643432617,
-26.839284896850586,
51.36483383178711,
39.8848991394043,
-23.938949584960938,
-2.9681148529052734,
17.135786056518555,
32.871131896972656,
-20.37050437927246,
-35.500... |
[H:29][c:14]1[c:13]([c:15]([c:17]([c:18]([c:16]1[H:31])[C:22]([H:36])([H:37])[H:38])[N:20]([C:23]([H:39])([H:40])[C:7](=[O:1])[N:19]([H:32])/[N:5]=[C:8](\[H:26])/[C:11]2=[C:9]([C:10](=[C:12]([O:6]2)[C:21]([H:33])([H:34])[H:35])[Br:4])[H:27])[S:25](=[O:2])(=[O:3])[C:24]([H:41])([H:42])[H:43])[H:30])[H:28] | [
2.665395975112915,
-1.2058080434799194,
1.947556972503662,
-0.031615000218153,
2.481955051422119,
3.8176450729370117,
-0.2698090076446533,
2.5013740062713623,
1.4260059595108032,
7.418026924133301,
1.2445720434188843,
-3.5787360668182373,
2.7747750282287598,
0.7449929714202881,
-0.080250... | [
-2546339.75
] | [
-43.017662048339844,
34.4044075012207,
-2.339775562286377,
-24.176170349121094,
-19.24973487854004,
-2.80954909324646,
-44.31120300292969,
-5.15437650680542,
17.678600311279297,
-26.225269317626953,
5.923644542694092,
5.961812496185303,
-2.1564974784851074,
0.9074744582176208,
-12.016054... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.