smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:28][c:12]1[c:18]([c:20]([c:16]([c:10]([c:14]1[Br:2])[H:26])[Br:4])[c:21]2[c:19]([c:13]([c:15]([c:11]([c:17]2[Br:5])[H:27])[Br:3])[H:29])[O:9][P:22](=[O:1])([O:7][H:24])[O:8][H:25])[O:6][H:23] | [
1.3402960300445557,
-3.174910068511963,
0.38999098539352417,
3.795706033706665,
4.804653167724609,
2.3839619159698486,
-3.5835540294647217,
-2.5672149658203125,
-0.8926759958267212,
-0.5768300294876099,
1.418200969696045,
3.67323899269104,
-2.0297648906707764,
2.878070116043091,
-0.80353... | [
-7200801.5
] | [
-1.3665603399276733,
-8.2727632522583,
14.702524185180664,
-9.80625057220459,
-9.675024032592773,
-7.557905197143555,
12.885932922363281,
8.67798137664795,
7.10039758682251,
15.825607299804688,
8.20765209197998,
-26.297040939331055,
5.7750244140625,
-16.258121490478516,
5.721986293792725... |
[H:28][c:12]1[c:18]([c:20]([c:16]([c:10]([c:14]1[Br:2])[H:26])[Br:4])[c:21]2[c:19]([c:13]([c:15]([c:11]([c:17]2[Br:5])[H:27])[Br:3])[H:29])[O:9][P:22](=[O:1])([O:7][H:24])[O:8][H:25])[O:6][H:23] | [
-3.1912920475006104,
0.7396000027656555,
-0.16582800447940826,
0.5812720060348511,
-4.990018844604492,
2.146552085876465,
2.1939849853515625,
5.638407230377197,
0.12907199561595917,
1.0461310148239136,
0.48414498567581177,
3.7880969047546387,
4.106362819671631,
0.4411010146141052,
0.9222... | [
-7200807
] | [
-13.403355598449707,
-1.0789940357208252,
23.5113525390625,
1.9783586263656616,
8.185784339904785,
-6.7929840087890625,
-3.1890106201171875,
-6.164189338684082,
0.5249736309051514,
2.9650185108184814,
-8.86550521850586,
1.225306510925293,
6.301302433013916,
-8.195842742919922,
-2.2509918... |
[H:28][c:12]1[c:18]([c:20]([c:16]([c:10]([c:14]1[Br:2])[H:26])[Br:4])[c:21]2[c:19]([c:13]([c:15]([c:11]([c:17]2[Br:5])[H:27])[Br:3])[H:29])[O:9][P:22](=[O:1])([O:7][H:24])[O:8][H:25])[O:6][H:23] | [
-2.804615020751953,
0.6849570274353027,
-1.2573020458221436,
0.4292129874229431,
-5.131700038909912,
1.859362006187439,
1.8003519773483276,
5.481989860534668,
0.4026780128479004,
0.849075973033905,
0.006056000012904406,
4.212727069854736,
4.084314823150635,
0.32165101170539856,
0.7019360... | [
-7200788.5
] | [
5.658376216888428,
-0.7565158605575562,
9.281885147094727,
-3.5486834049224854,
2.8808977603912354,
4.156715393066406,
10.899698257446289,
54.2129020690918,
-7.3401031494140625,
-2.375051259994507,
1.051631212234497,
-15.690987586975098,
-19.380643844604492,
11.798774719238281,
11.778517... |
[H:28][c:12]1[c:18]([c:20]([c:16]([c:10]([c:14]1[Br:2])[H:26])[Br:4])[c:21]2[c:19]([c:13]([c:15]([c:11]([c:17]2[Br:5])[H:27])[Br:3])[H:29])[O:9][P:22](=[O:1])([O:7][H:24])[O:8][H:25])[O:6][H:23] | [
-1.7648619413375854,
3.630686044692993,
0.05473500117659569,
3.5817770957946777,
-0.8242350220680237,
5.047350883483887,
-1.4920769929885864,
0.6025599837303162,
-4.451222896575928,
-1.086920976638794,
-1.8764899969100952,
1.9179019927978516,
1.0493669509887695,
-2.9587459564208984,
-0.7... | [
-7200799
] | [
-1.77279531955719,
-6.7429280281066895,
-23.630403518676758,
-14.147891998291016,
2.9813129901885986,
-17.35608673095703,
10.935731887817383,
-0.28851380944252014,
14.859787940979004,
19.472627639770508,
10.810783386230469,
-1.180455207824707,
-10.80228328704834,
31.471118927001953,
-9.6... |
[H:28][c:12]1[c:18]([c:20]([c:16]([c:10]([c:14]1[Br:2])[H:26])[Br:4])[c:21]2[c:19]([c:13]([c:15]([c:11]([c:17]2[Br:5])[H:27])[Br:3])[H:29])[O:9][P:22](=[O:1])([O:7][H:24])[O:8][H:25])[O:6][H:23] | [
1.5309120416641235,
2.306226968765259,
2.0907111167907715,
4.304276943206787,
-3.532080888748169,
1.6529020071029663,
-3.1833369731903076,
3.353955030441284,
-2.1026010513305664,
3.1757750511169434,
1.5578420162200928,
-0.595229983329773,
1.2060589790344238,
-0.2384919971227646,
-2.97430... | [
-7200802.5
] | [
-4.9934186935424805,
9.281387329101562,
-26.13035774230957,
-7.095699310302734,
8.217925071716309,
-3.0419487953186035,
-1.0840823650360107,
0.2116631269454956,
-7.099210739135742,
-3.9787437915802,
-9.631264686584473,
4.047271251678467,
-11.38867473602295,
7.2306623458862305,
7.45984935... |
[H:28][c:12]1[c:18]([c:20]([c:16]([c:10]([c:14]1[Br:2])[H:26])[Br:4])[c:21]2[c:19]([c:13]([c:15]([c:11]([c:17]2[Br:5])[H:27])[Br:3])[H:29])[O:9][P:22](=[O:1])([O:7][H:24])[O:8][H:25])[O:6][H:23] | [
-1.5344619750976562,
0.16991999745368958,
2.7036960124969482,
5.376098155975342,
2.7156200408935547,
2.695859909057617,
-2.998936891555786,
-0.9561650156974792,
-3.1915030479431152,
3.11682391166687,
0.16387200355529785,
-1.8560709953308105,
1.0082080364227295,
2.963932991027832,
-2.0388... | [
-7200769.5
] | [
61.3343620300293,
27.17449378967285,
-3.054288387298584,
4.466909408569336,
5.507089138031006,
0.49036070704460144,
9.743886947631836,
3.7113327980041504,
-3.1884546279907227,
-5.654444217681885,
10.589725494384766,
38.03234100341797,
-5.992838382720947,
6.525732040405273,
-7.02567768096... |
[H:28][c:12]1[c:18]([c:20]([c:16]([c:10]([c:14]1[Br:2])[H:26])[Br:4])[c:21]2[c:19]([c:13]([c:15]([c:11]([c:17]2[Br:5])[H:27])[Br:3])[H:29])[O:9][P:22](=[O:1])([O:7][H:24])[O:8][H:25])[O:6][H:23] | [
2.469693899154663,
0.4402320086956024,
-1.1145789623260498,
0.627232015132904,
-4.844819068908691,
2.4559240341186523,
-0.41475600004196167,
5.928297996520996,
0.39235401153564453,
-2.619452953338623,
-0.47693100571632385,
0.8734830021858215,
0.13873299956321716,
1.524664044380188,
4.011... | [
-7200812.5
] | [
1.6120857000350952,
7.901551246643066,
25.086750030517578,
-0.4879191219806671,
25.722232818603516,
-7.17287015914917,
2.3527045249938965,
-21.136768341064453,
0.9271733164787292,
1.379422903060913,
6.8488922119140625,
0.47033101320266724,
-2.7730259895324707,
3.445322275161743,
-13.8524... |
[H:28][c:12]1[c:18]([c:20]([c:16]([c:10]([c:14]1[Br:2])[H:26])[Br:4])[c:21]2[c:19]([c:13]([c:15]([c:11]([c:17]2[Br:5])[H:27])[Br:3])[H:29])[O:9][P:22](=[O:1])([O:7][H:24])[O:8][H:25])[O:6][H:23] | [
-2.2866508960723877,
2.4950969219207764,
2.573806047439575,
-2.6972639560699463,
-2.0611228942871094,
-3.176582098007202,
4.831153869628906,
2.9987258911132812,
2.768846035003662,
0.5087019801139832,
-2.171665906906128,
1.7497429847717285,
3.403412103652954,
-1.3615939617156982,
-0.48581... | [
-7200771.5
] | [
-2.0726065635681152,
-8.8722562789917,
-37.629669189453125,
0.7628351449966431,
-3.8423423767089844,
8.07837963104248,
-7.769064426422119,
-0.08802349865436554,
-0.34382644295692444,
-5.955688953399658,
-5.831384181976318,
-31.879602432250977,
15.229037284851074,
2.4924631118774414,
-4.5... |
[H:28][c:12]1[c:18]([c:20]([c:16]([c:10]([c:14]1[Br:2])[H:26])[Br:4])[c:21]2[c:19]([c:13]([c:15]([c:11]([c:17]2[Br:5])[H:27])[Br:3])[H:29])[O:9][P:22](=[O:1])([O:7][H:24])[O:8][H:25])[O:6][H:23] | [
0.9224370121955872,
-3.5716359615325928,
0.5840650200843811,
4.421754837036133,
3.762686014175415,
2.6200098991394043,
-3.830899953842163,
-2.1193900108337402,
-1.2121599912643433,
-0.26541998982429504,
0.7218000292778015,
3.5527749061584473,
-1.9280109405517578,
3.2224600315093994,
-0.2... | [
-7200768
] | [
24.11183738708496,
40.30122756958008,
-4.606115341186523,
-21.704816818237305,
-4.342240810394287,
-7.191778182983398,
-3.3878586292266846,
9.850443840026855,
2.7693569660186768,
7.068509578704834,
10.99586009979248,
-13.997851371765137,
-1.6046043634414673,
-18.37209701538086,
-1.963901... |
[H:28][c:12]1[c:18]([c:20]([c:16]([c:10]([c:14]1[Br:2])[H:26])[Br:4])[c:21]2[c:19]([c:13]([c:15]([c:11]([c:17]2[Br:5])[H:27])[Br:3])[H:29])[O:9][P:22](=[O:1])([O:7][H:24])[O:8][H:25])[O:6][H:23] | [
0.03211300075054169,
-1.985658049583435,
0.5380929708480835,
6.2143778800964355,
0.559952974319458,
0.8395569920539856,
-4.432806968688965,
2.182337999343872,
-0.6079189777374268,
1.4004470109939575,
3.2228450775146484,
2.433971881866455,
1.1283060312271118,
3.2397429943084717,
-1.919939... | [
-7200809
] | [
17.957500457763672,
-0.1052333191037178,
-3.3367438316345215,
-8.854353904724121,
1.8147354125976562,
2.462435722351074,
24.139896392822266,
-2.211754322052002,
0.9376358389854431,
6.610575199127197,
-10.454097747802734,
-7.696226596832275,
-18.033327102661133,
-14.322258949279785,
11.68... |
[H:28][c:12]1[c:18]([c:20]([c:16]([c:10]([c:14]1[Br:2])[H:26])[Br:4])[c:21]2[c:19]([c:13]([c:15]([c:11]([c:17]2[Br:5])[H:27])[Br:3])[H:29])[O:9][P:22](=[O:1])([O:7][H:24])[O:8][H:25])[O:6][H:23] | [
-2.151892900466919,
-2.029711961746216,
-0.306086003780365,
5.363468170166016,
0.3584020137786865,
3.5172500610351562,
-3.4510040283203125,
2.683953046798706,
-2.388921022415161,
-0.2356880009174347,
1.6024960279464722,
3.3445379734039307,
0.7751960158348083,
4.09269380569458,
1.21036696... | [
-7200809
] | [
-15.373051643371582,
11.314708709716797,
-21.01386260986328,
-6.489995956420898,
-3.7579853534698486,
0.20711076259613037,
10.390898704528809,
-6.506440162658691,
9.781899452209473,
14.694096565246582,
-8.0612154006958,
-1.033632755279541,
-15.405716896057129,
-10.965719223022461,
-18.05... |
[H:28][c:12]1[c:18]([c:20]([c:16]([c:10]([c:14]1[Br:2])[H:26])[Br:4])[c:21]2[c:19]([c:13]([c:15]([c:11]([c:17]2[Br:5])[H:27])[Br:3])[H:29])[O:9][P:22](=[O:1])([O:7][H:24])[O:8][H:25])[O:6][H:23] | [
4.350008964538574,
0.6815059781074524,
0.995589017868042,
-3.6014809608459473,
4.038389205932617,
-1.562391996383667,
2.705044984817505,
-4.23428201675415,
1.7343649864196777,
-1.1227129697799683,
-1.0559790134429932,
-1.906838059425354,
-2.140113115310669,
-1.2190370559692383,
2.1531910... | [
-7200806
] | [
-4.3238630294799805,
-5.815180778503418,
-3.2700817584991455,
15.807485580444336,
-14.509129524230957,
11.324254035949707,
-12.339872360229492,
17.968782424926758,
1.6778548955917358,
0.2145707607269287,
9.72524642944336,
9.000311851501465,
22.602313995361328,
0.915476381778717,
-6.48619... |
[H:28][c:12]1[c:18]([c:20]([c:16]([c:10]([c:14]1[Br:2])[H:26])[Br:4])[c:21]2[c:19]([c:13]([c:15]([c:11]([c:17]2[Br:5])[H:27])[Br:3])[H:29])[O:9][P:22](=[O:1])([O:7][H:24])[O:8][H:25])[O:6][H:23] | [
4.07650089263916,
0.38187500834465027,
1.9000680446624756,
1.8725999593734741,
-3.32962703704834,
-3.2571749687194824,
-1.9613319635391235,
4.444026947021484,
3.274617910385132,
-1.4224580526351929,
-2.0491840839385986,
1.2719939947128296,
-2.7935969829559326,
0.3936449885368347,
-0.6749... | [
-7200766.5
] | [
28.19857406616211,
49.522865295410156,
-7.693443298339844,
-8.383602142333984,
-6.504298210144043,
8.135717391967773,
-9.008230209350586,
5.5810546875,
-2.692220449447632,
-1.6688486337661743,
3.0425641536712646,
21.63631820678711,
2.2965593338012695,
7.602522850036621,
7.066151142120361... |
[H:28][c:12]1[c:18]([c:20]([c:16]([c:10]([c:14]1[Br:2])[H:26])[Br:4])[c:21]2[c:19]([c:13]([c:15]([c:11]([c:17]2[Br:5])[H:27])[Br:3])[H:29])[O:9][P:22](=[O:1])([O:7][H:24])[O:8][H:25])[O:6][H:23] | [
0.7902759909629822,
-1.2528469562530518,
-2.4860029220581055,
0.46987301111221313,
-1.2687560319900513,
5.837389945983887,
-0.1654829978942871,
3.774060010910034,
-3.878035068511963,
-2.3704450130462646,
0.007683000061661005,
1.0573569536209106,
-1.4485210180282593,
3.3831119537353516,
1... | [
-7200804.5
] | [
-4.019819259643555,
15.15990924835205,
-68.99467468261719,
1.8268237113952637,
6.549495697021484,
-23.606386184692383,
3.005962610244751,
-12.397331237792969,
24.695903778076172,
12.10859489440918,
-7.744970798492432,
6.601770401000977,
11.659279823303223,
-6.689184665679932,
-16.4738674... |
[H:28][c:12]1[c:18]([c:20]([c:16]([c:10]([c:14]1[Br:2])[H:26])[Br:4])[c:21]2[c:19]([c:13]([c:15]([c:11]([c:17]2[Br:5])[H:27])[Br:3])[H:29])[O:9][P:22](=[O:1])([O:7][H:24])[O:8][H:25])[O:6][H:23] | [
1.7593059539794922,
2.716707944869995,
-0.2418919950723648,
2.7575769424438477,
-3.739877939224243,
-2.471057891845703,
-2.6275529861450195,
3.1115949153900146,
3.933790922164917,
0.6776059865951538,
-2.014647960662842,
2.576819896697998,
-2.9185190200805664,
-0.5230669975280762,
-0.3528... | [
-7200786
] | [
-27.670101165771484,
-7.8966217041015625,
-73.53720092773438,
-15.603241920471191,
30.997011184692383,
21.530254364013672,
9.774839401245117,
0.384061336517334,
-12.36487102508545,
5.385687351226807,
6.568931579589844,
-9.686600685119629,
10.882048606872559,
0.29530027508735657,
9.586853... |
[H:27][c:10]1[c:12]2[c:15]([c:11]([c:14]3[c:13]1[O:4][C:23]([C:24]([O:5]3)([H:47])[H:48])([H:45])[H:46])[H:28])[S:6][C:9](=[N:3]2)[N:16]([H:29])[H:30].[H:50][C@@:26]([C:8](=[O:2])[N:17]([H:31])[C:20]([H:36])([H:37])[H:38])([C:25]([H:49])([C:21]([H:39])([H:40])[H:41])[C:22]([H:42])([H:43])[H:44])[N:18]([H:32])[C:7](=[O:... | [
2.5342700481414795,
2.071842908859253,
4.368472099304199,
1.104578971862793,
4.162332057952881,
1.25826895236969,
-2.6527109146118164,
-0.6317440271377563,
-0.07840300351381302,
-3.387502908706665,
-2.872215986251831,
-4.3132758140563965,
-1.7177530527114868,
-5.018694877624512,
-3.37142... | [
-991727.1875
] | [
-0.050312016159296036,
1.5621306896209717,
-6.335980415344238,
12.6931734085083,
-5.457703590393066,
-0.13260087370872498,
14.817514419555664,
-20.446199417114258,
2.5339488983154297,
1.8734347820281982,
-9.664945602416992,
-3.4222700595855713,
-2.5323326587677,
0.6867386102676392,
-11.1... |
[H:29][c:14]1[c:15]([c:16]2[c:13]([n:4][c:12]1[H:28])[N:17]([C:11](=[C:10]2[C:7](=[O:1])[O:5][C:20]([H:34])([H:35])[H:36])[H:27])[H:31])[H:30].[H:50][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:23]([H:43])([H:44])[H:45])([C:25]([H:48])([H:49])[C:24]([H:46])([H:47])[S:6][C:21]([H:37])([H:38])[H:39])[N:19]([H:33])[C:8](=[O:2])... | [
3.4057390689849854,
-4.075829029083252,
-1.8432049751281738,
0.14684200286865234,
3.8349039554595947,
3.959728956222534,
-2.7038960456848145,
0.29992198944091797,
0.756837010383606,
-1.939512014389038,
-4.711359977722168,
-1.8579319715499878,
3.2901649475097656,
-1.7820409536361694,
-1.8... | [
-991724.4375
] | [
-0.4338373839855194,
36.233524322509766,
0.9578173160552979,
3.4297609329223633,
-1.9682198762893677,
5.9017863273620605,
9.769264221191406,
0.7160935997962952,
-10.67416000366211,
-3.653243064880371,
-4.729997158050537,
0.0629267767071724,
-5.845882892608643,
-13.252094268798828,
1.0593... |
[H:28][c:11]1[c:13]([c:16]2[c:14]([c:12]([c:15]1[O:5][H:27])[H:29])[N:4]=[C:10]([S:6]2)[N:17]([H:31])[C:7](=[O:1])[C:20]([H:34])([H:35])[H:36])[H:30].[H:50][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:22]([H:40])([H:41])[H:42])([C:25]([H:49])([C:23]([H:43])([H:44])[H:45])[C:24]([H:46])([H:47])[H:48])[N:19]([H:33])[C:8](=[O:2... | [
-0.029165999963879585,
-5.27833890914917,
0.038996998220682144,
-0.034713998436927795,
2.262937068939209,
4.557270050048828,
-1.0892629623413086,
3.8398571014404297,
0.5617539882659912,
-0.18770399689674377,
-2.242398977279663,
-2.780097007751465,
2.317284107208252,
0.46289700269699097,
... | [
-991751
] | [
-0.618766188621521,
14.746718406677246,
-14.6399507522583,
4.381585121154785,
1.3288962841033936,
-4.856863498687744,
6.642748832702637,
-4.816522598266602,
2.498562812805176,
16.8780460357666,
-11.236099243164062,
7.053548336029053,
-1.2325376272201538,
1.5345046520233154,
-0.2926878929... |
[H:28][c:11]1[c:13]([c:16]2[c:14]([c:12]([c:15]1[O:5][H:27])[H:29])[N:4]=[C:10]([S:6]2)[N:17]([H:31])[C:7](=[O:1])[C:20]([H:34])([H:35])[H:36])[H:30].[H:50][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:22]([H:40])([H:41])[H:42])([C:25]([H:49])([C:23]([H:43])([H:44])[H:45])[C:24]([H:46])([H:47])[H:48])[N:19]([H:33])[C:8](=[O:2... | [
-4.092780113220215,
0.08473599702119827,
4.6148681640625,
1.8360509872436523,
-3.844146966934204,
-4.605682849884033,
4.2829461097717285,
-1.5406060218811035,
-0.2781589925289154,
-4.2562689781188965,
3.0857510566711426,
1.7534699440002441,
-1.7262799739837646,
5.81507682800293,
-1.35557... | [
-991745.3125
] | [
-0.058243971318006516,
15.33038330078125,
-13.953672409057617,
-5.182761192321777,
-4.940305709838867,
-4.060115814208984,
-4.539011001586914,
4.102106094360352,
-1.6913341283798218,
16.754003524780273,
-11.61501407623291,
8.115830421447754,
-1.3063408136367798,
1.0441012382507324,
-0.75... |
[H:28][c:11]1[c:13]([c:16]2[c:14]([c:12]([c:15]1[O:5][H:27])[H:29])[N:4]=[C:10]([S:6]2)[N:17]([H:31])[C:7](=[O:1])[C:20]([H:34])([H:35])[H:36])[H:30].[H:50][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:22]([H:40])([H:41])[H:42])([C:25]([H:49])([C:23]([H:43])([H:44])[H:45])[C:24]([H:46])([H:47])[H:48])[N:19]([H:33])[C:8](=[O:2... | [
-0.4745909869670868,
0.3106819987297058,
4.470399856567383,
-0.8982869982719421,
-2.588984966278076,
-3.191788911819458,
-0.4912000000476837,
-3.464988946914673,
1.2143479585647583,
-0.6732100248336792,
3.251288890838623,
1.5585689544677734,
1.855234980583191,
5.9654459953308105,
-1.5635... | [
-991747.3125
] | [
-0.7666202783584595,
14.328017234802246,
-16.5592098236084,
-10.20608901977539,
1.495888352394104,
3.9802486896514893,
4.952454566955566,
10.394397735595703,
2.4526727199554443,
16.325410842895508,
-11.142169952392578,
7.347227573394775,
-1.7379618883132935,
1.727394938468933,
-0.9858631... |
[H:28][c:11]1[c:13]([c:16]2[c:14]([c:12]([c:15]1[O:5][H:27])[H:29])[N:4]=[C:10]([S:6]2)[N:17]([H:31])[C:7](=[O:1])[C:20]([H:34])([H:35])[H:36])[H:30].[H:50][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:22]([H:40])([H:41])[H:42])([C:25]([H:49])([C:23]([H:43])([H:44])[H:45])[C:24]([H:46])([H:47])[H:48])[N:19]([H:33])[C:8](=[O:2... | [
5.73914098739624,
2.499927043914795,
-0.9508280158042908,
-4.808060169219971,
0.0379440002143383,
-3.5748820304870605,
-3.2367000579833984,
2.4878571033477783,
1.1648180484771729,
5.130490779876709,
-1.5027519464492798,
-0.03844299912452698,
2.3303029537200928,
-4.674561977386475,
2.3530... | [
-991742.1875
] | [
-3.696040630340576,
-20.184919357299805,
5.058413505554199,
-0.07019111514091492,
2.787651777267456,
-5.582046031951904,
-3.1978249549865723,
-9.681290626525879,
0.26377877593040466,
-10.854107856750488,
19.541635513305664,
5.14987850189209,
-0.7309163808822632,
-1.7362767457962036,
1.35... |
[H:30][c:12]1[c:13]([c:14]([c:11]([n:4][c:10]1[H:28])[H:29])[C@@:20]2([N:16]([C@@:23]([C:21]([S:6]2)([H:41])[H:42])([H:45])[C:8](=[O:2])[O:5][H:27])[H:33])[H:40])[H:31].[H:50][C@:26]1([C:25]([C:24]([C:22]([N:17]1[C:7](=[O:1])[C:18]([H:34])([H:35])[H:36])([H:43])[H:44])([H:46])[H:47])([H:48])[H:49])[C:9](=[O:3])[N:15]([... | [
3.6076018810272217,
-4.812748908996582,
1.3987929821014404,
-5.804599761962891,
1.7130340337753296,
0.04435500130057335,
2.723289966583252,
0.6014879941940308,
1.1707370281219482,
-0.055688999593257904,
2.9820969104766846,
-3.910645008087158,
-5.348011016845703,
-0.21826499700546265,
1.1... | [
-991722.8125
] | [
-11.230057716369629,
1.0167205333709717,
-2.929413080215454,
12.221683502197266,
-27.99180793762207,
15.36698055267334,
-1.6483991146087646,
-1.8990687131881714,
-4.921202182769775,
-3.6592705249786377,
0.9408695697784424,
3.3570711612701416,
13.40560245513916,
18.024456024169922,
-5.881... |
[H:28][c:11]1[c:13]([c:16]2[c:14]([c:12]([c:15]1[O:5][H:27])[H:29])[N:4]=[C:10]([S:6]2)[N:17]([H:31])[C:7](=[O:1])[C:20]([H:34])([H:35])[H:36])[H:30].[H:50][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:22]([H:40])([H:41])[H:42])([C:25]([H:49])([C:23]([H:43])([H:44])[H:45])[C:24]([H:46])([H:47])[H:48])[N:19]([H:33])[C:8](=[O:2... | [
-3.5404269695281982,
1.8295830488204956,
3.63645601272583,
-1.9231510162353516,
-5.020628929138184,
-1.3481090068817139,
2.503312110900879,
-1.761904001235962,
-2.3226490020751953,
0.3436880111694336,
2.510946035385132,
2.353511095046997,
3.3059210777282715,
5.523167133331299,
-0.0452109... | [
-991743.625
] | [
18.76999282836914,
3.522536039352417,
-7.720592498779297,
-4.406506061553955,
-7.345552921295166,
5.052241325378418,
-7.141115188598633,
3.709225654602051,
-1.31656014919281,
-18.821044921875,
10.152913093566895,
-3.7784574031829834,
0.6385527849197388,
0.9190409779548645,
-0.82144552469... |
[H:29][c:12]1[c:14]([c:17]([c:15]([c:16]([c:13]1[H:30])[O:6][H:27])[H:32])[C:11]2=[N:4][N:3]=[C:10]([O:5]2)[S:7][H:28])[H:31].[H:50][C@@:26]([C:9](=[O:2])[N:18]([H:33])[C:21]([H:38])([H:39])[H:40])([C:25]([H:48])([H:49])[C:24]([H:47])([C:22]([H:41])([H:42])[H:43])[C:23]([H:44])([H:45])[H:46])[N:19]([H:34])[C:8](=[O:1])... | [
3.072895050048828,
-1.3168530464172363,
-0.3175710141658783,
1.5992799997329712,
2.405348062515259,
2.8100080490112305,
-1.210466980934143,
-2.441257953643799,
-5.444879055023193,
-0.6845290064811707,
-2.6156160831451416,
-4.202179908752441,
-2.841233015060425,
-2.2081410884857178,
-3.96... | [
-991710.25
] | [
8.00528335571289,
-9.773140907287598,
-13.764837265014648,
-1.4718221426010132,
3.7770724296569824,
-14.742030143737793,
-23.48988151550293,
5.8180766105651855,
-5.86138391494751,
-14.769002914428711,
0.6597540378570557,
30.628660202026367,
-7.182201385498047,
1.6000248193740845,
-6.1012... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
2.230191946029663,
-4.324309825897217,
3.25496506690979,
-2.236983060836792,
4.038002014160156,
1.399878978729248,
0.36654600501060486,
4.417497158050537,
-2.021296977996826,
-2.050304889678955,
-1.3868709802627563,
2.075066089630127,
2.5040180683135986,
-3.470324993133545,
2.50343894958... | [
-1088745.5
] | [
18.044607162475586,
41.77504348754883,
-41.90475845336914,
30.681753158569336,
-15.487272262573242,
-16.936317443847656,
27.052024841308594,
-68.71650695800781,
-5.850959777832031,
1.4843740463256836,
20.474224090576172,
13.529623985290527,
-21.613353729248047,
-15.788304328918457,
28.55... |
[H:28][c:11]1[c:13]([c:16]2[c:14]([c:12]([c:15]1[O:5][H:27])[H:29])[N:4]=[C:10]([S:6]2)[N:17]([H:31])[C:7](=[O:1])[C:20]([H:34])([H:35])[H:36])[H:30].[H:50][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:22]([H:40])([H:41])[H:42])([C:25]([H:49])([C:23]([H:43])([H:44])[H:45])[C:24]([H:46])([H:47])[H:48])[N:19]([H:33])[C:8](=[O:2... | [
-1.8818219900131226,
-3.145327091217041,
-1.0290390253067017,
-0.1929520070552826,
4.419760227203369,
3.6847290992736816,
-1.8636970520019531,
-0.0805559977889061,
3.2761120796203613,
2.003511905670166,
-2.4979701042175293,
-2.3096609115600586,
4.987646102905273,
0.5312640070915222,
-4.6... | [
-991739.5625
] | [
18.655885696411133,
1.6778560876846313,
-9.367618560791016,
0.5050672888755798,
7.852452278137207,
-1.9317653179168701,
8.821117401123047,
-2.748220920562744,
-6.953950881958008,
-20.207290649414062,
10.150320053100586,
-4.070680618286133,
0.8615772724151611,
1.3039075136184692,
-0.70946... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
-3.79469895362854,
-1.6760419607162476,
-3.2843289375305176,
4.908870220184326,
1.0574109554290771,
1.4134140014648438,
1.7845710515975952,
2.614177942276001,
4.00246000289917,
2.6171600818634033,
1.0684089660644531,
-2.954464912414551,
-3.5060160160064697,
-1.3030070066452026,
-2.221632... | [
-1088789.75
] | [
9.488221168518066,
14.93160629272461,
38.4930534362793,
-8.154412269592285,
-12.333807945251465,
-8.454658508300781,
-3.148653745651245,
-24.20661163330078,
-14.207262992858887,
-8.059329986572266,
12.013237953186035,
-3.3193917274475098,
-12.948311805725098,
-19.391796112060547,
-48.852... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
3.798367977142334,
-2.6816749572753906,
-0.5222740173339844,
0.5080320239067078,
0.24377800524234772,
-1.5358569622039795,
0.4191240072250366,
-3.5212268829345703,
-2.183669090270996,
3.0642380714416504,
-1.3336869478225708,
1.0711580514907837,
2.026384115219116,
0.07507900148630142,
2.6... | [
-1088781
] | [
-12.93125057220459,
16.870880126953125,
-17.028581619262695,
0.37759506702423096,
-1.7261487245559692,
13.10032844543457,
19.33008575439453,
13.184876441955566,
-15.929902076721191,
-19.266733169555664,
35.243194580078125,
22.03876304626465,
18.735206604003906,
-19.222991943359375,
-12.5... |
[H:29][c:11]1[c:12]([c:14]([c:16]2[c:15]([c:13]1[H:31])[N:4]=[C:10]([C:22]([N:18]2[C:8](=[O:2])[C:24]([H:46])([H:47])[C:23]([H:43])([H:44])[H:45])([H:41])[H:42])[O:5][H:27])[H:32])[H:30].[H:50][C@@:26]([C:9](=[O:3])[N:17]([H:33])[C:21]([H:38])([H:39])[H:40])([C:25]([H:48])([H:49])[S:6][H:28])[N:19]([H:34])[C:7](=[O:1])... | [
-0.7239590287208557,
-5.74031400680542,
-1.3465759754180908,
0.616129994392395,
0.11910299956798553,
1.7179089784622192,
-4.0074357986450195,
-2.2389259338378906,
-1.2708300352096558,
4.520547866821289,
2.499958038330078,
0.42850399017333984,
5.369974136352539,
0.5631030201911926,
1.0920... | [
-991731.3125
] | [
-0.7673115730285645,
5.046480655670166,
5.48779821395874,
5.227051734924316,
15.924095153808594,
-3.740281105041504,
13.506087303161621,
-1.6555958986282349,
12.369054794311523,
-17.42751693725586,
-37.362457275390625,
23.583654403686523,
-22.000099182128906,
-11.438965797424316,
17.7688... |
[H:29][c:12]1[c:14]([c:17]([c:15]([c:16]([c:13]1[H:30])[O:6][H:27])[H:32])[C:11]2=[N:4][N:3]=[C:10]([O:5]2)[S:7][H:28])[H:31].[H:50][C@@:26]([C:9](=[O:2])[N:18]([H:33])[C:21]([H:38])([H:39])[H:40])([C:25]([H:48])([H:49])[C:24]([H:47])([C:22]([H:41])([H:42])[H:43])[C:23]([H:44])([H:45])[H:46])[N:19]([H:34])[C:8](=[O:1])... | [
4.335249900817871,
1.6879370212554932,
-1.1858830451965332,
1.7568399906158447,
3.381290912628174,
1.96658194065094,
-0.5404760241508484,
-3.973906993865967,
-2.263145923614502,
-0.019008999690413475,
-4.148777008056641,
-1.0188100337982178,
-2.1778268814086914,
-3.7534170150756836,
-0.7... | [
-991701.25
] | [
1.1044214963912964,
-2.7824625968933105,
1.3443996906280518,
-0.267580509185791,
-5.186177730560303,
-9.322139739990234,
-22.548227310180664,
5.38722038269043,
-4.954197883605957,
-14.138134002685547,
0.6828396320343018,
31.351688385009766,
-7.512782096862793,
1.8306574821472168,
-6.3178... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
4.338698863983154,
0.4926440119743347,
1.3945189714431763,
-1.2656819820404053,
-2.5907819271087646,
-2.0571200847625732,
-2.8851470947265625,
-1.6084760427474976,
1.9335850477218628,
-0.026163000613451004,
2.205441951751709,
-3.275573968887329,
4.010767936706543,
1.4850879907608032,
1.8... | [
-1088792
] | [
0.8109308481216431,
8.09496784210205,
5.477860927581787,
-2.4763193130493164,
14.465703010559082,
-14.454079627990723,
15.53127670288086,
16.03554916381836,
9.684710502624512,
8.065630912780762,
-5.926441669464111,
-3.415961503982544,
-4.0379638671875,
-12.834300994873047,
-8.67044162750... |
[H:28][c:9]1[c:12]([c:15]2[c:11]([n:5][c:8]([c:13]([c:16]2[c:14]([c:10]1[H:29])[S:26](=[O:3])(=[O:4])[N:19]([H:35])[H:36])[H:32])[H:27])[H:30])[H:31].[H:50][C@@:25]([C:7](=[O:2])[N:17]([H:33])[C:21]([H:40])([H:41])[H:42])([C:24]([H:49])([C:22]([H:43])([H:44])[H:45])[C:23]([H:46])([H:47])[H:48])[N:18]([H:34])[C:6](=[O:1... | [
-4.466754913330078,
1.2540390491485596,
1.1353230476379395,
-0.9836519956588745,
-0.6628490090370178,
2.73022198677063,
5.6040802001953125,
2.069369077682495,
0.888467013835907,
7.067537784576416,
1.227810025215149,
-0.8985090255737305,
0.291144996881485,
1.085176944732666,
-0.3853810131... | [
-991715.5625
] | [
-2.624628782272339,
-6.03480339050293,
4.508999347686768,
1.4127788543701172,
3.159403085708618,
-8.221702575683594,
-21.26693344116211,
-19.199628829956055,
-38.236167907714844,
-42.43490982055664,
12.843308448791504,
-18.507999420166016,
-1.6525815725326538,
1.5202831029891968,
-38.837... |
[H:31][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[C@:24]2([C:23]([C:10](=[N:4][O:5]2)[H:28])([H:45])[H:46])[H:47])[H:32])[H:30])[N:17]([H:33])[C:7](=[O:1])[C:20]([H:36])([H:37])[H:38])[H:29].[H:50][C@@:26]([C:9](=[O:3])[N:18]([H:34])[C:22]([H:42])([H:43])[H:44])([C:25]([H:48])([H:49])[S:6][H:27])[N:19]([H:35])[C:8](=[O:... | [
-6.768898010253906,
0.6450070142745972,
3.5900039672851562,
5.6202311515808105,
0.736611008644104,
-1.6992850303649902,
5.24528694152832,
-3.357667922973633,
0.23396900296211243,
-0.1174589991569519,
-1.2960000038146973,
-0.3570300042629242,
-1.4714339971542358,
-1.5743199586868286,
-0.0... | [
-991686.5625
] | [
3.9420900344848633,
10.523097038269043,
-14.12191390991211,
9.160255432128906,
-1.8062995672225952,
-9.502580642700195,
-8.473458290100098,
11.981820106506348,
-2.7381460666656494,
-4.721835136413574,
36.40190887451172,
-31.048707962036133,
12.633015632629395,
6.559353828430176,
-3.52072... |
[H:28][c:9]1[c:12]([c:15]2[c:11]([n:5][c:8]([c:13]([c:16]2[c:14]([c:10]1[H:29])[S:26](=[O:3])(=[O:4])[N:19]([C:22]([H:41])([H:42])[H:43])[C:23]([H:44])([H:45])[H:46])[H:32])[H:27])[H:30])[H:31].[H:50][C@@:25]([C:7](=[O:2])[N:17]([H:33])[C:21]([H:38])([H:39])[H:40])([C:24]([H:47])([H:48])[H:49])[N:18]([H:34])[C:6](=[O:1... | [
5.665342807769775,
-0.8938850164413452,
2.363028049468994,
3.246485948562622,
2.2353320121765137,
-0.7958089709281921,
-2.9038031101226807,
-1.7896499633789062,
-2.384002923965454,
-4.435234069824219,
0.0816200003027916,
-2.7312819957733154,
-0.5635769963264465,
-1.536478042602539,
2.599... | [
-991693.1875
] | [
3.4179203510284424,
-5.625951290130615,
3.1187164783477783,
2.9722628593444824,
-15.169379234313965,
-6.073171615600586,
-22.375486373901367,
24.214815139770508,
42.26207733154297,
19.159006118774414,
-6.731302261352539,
44.356231689453125,
7.903932571411133,
36.86627197265625,
12.846781... |
[H:29][c:14]1[c:15]([c:16]2[c:13]([n:4][c:12]1[H:28])[N:17]([C:11](=[C:10]2[C:7](=[O:1])[O:5][C:20]([H:34])([H:35])[H:36])[H:27])[H:31])[H:30].[H:50][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:23]([H:43])([H:44])[H:45])([C:25]([H:48])([H:49])[C:24]([H:46])([H:47])[S:6][C:21]([H:37])([H:38])[H:39])[N:19]([H:33])[C:8](=[O:2])... | [
5.826222896575928,
-0.14524999260902405,
1.6106159687042236,
-1.4422529935836792,
1.5914360284805298,
2.1540908813476562,
-2.0394179821014404,
-2.9031710624694824,
0.26047199964523315,
0.5568869709968567,
-1.1056549549102783,
1.7465100288391113,
5.601624965667725,
2.1370201110839844,
1.7... | [
-991739.4375
] | [
-1.9350512027740479,
38.083534240722656,
2.7382397651672363,
8.443942070007324,
3.752326726913452,
10.98167610168457,
0.7273375391960144,
11.622695922851562,
2.7636377811431885,
-5.198092937469482,
-9.690081596374512,
-0.18499401211738586,
-3.8869435787200928,
-12.079448699951172,
0.2662... |
[H:28][c:9]1[c:12]([c:15]2[c:11]([n:5][c:8]([c:13]([c:16]2[c:14]([c:10]1[H:29])[S:26](=[O:3])(=[O:4])[N:19]([H:35])[H:36])[H:32])[H:27])[H:30])[H:31].[H:50][C@@:25]([C:7](=[O:2])[N:17]([H:33])[C:21]([H:40])([H:41])[H:42])([C:24]([H:49])([C:22]([H:43])([H:44])[H:45])[C:23]([H:46])([H:47])[H:48])[N:18]([H:34])[C:6](=[O:1... | [
4.976613998413086,
2.967525005340576,
-0.3104020059108734,
1.04619300365448,
3.0436019897460938,
2.352576971054077,
0.6282879710197449,
-1.9711229801177979,
2.50675106048584,
2.0638840198516846,
-2.8168840408325195,
0.7018100023269653,
-4.685914993286133,
-2.968904972076416,
1.4230200052... | [
-991705.125
] | [
3.5948069095611572,
-1.2835397720336914,
3.5099449157714844,
4.550679683685303,
-5.093119144439697,
-6.978843688964844,
-21.094907760620117,
-20.50875473022461,
-36.51094055175781,
-41.78877258300781,
10.734367370605469,
-17.44422721862793,
-9.28166389465332,
0.49842193722724915,
-37.714... |
[H:38][C:20]1=[N+:25]([C:19](=[C:14]([N:21]([H:39])[H:40])[O-:1])[C:18](=[O:7])[N:23]1[C@:29]2([C@:31]([C@:32]([C@@:30]([O:10]2)([H:53])[C:28]([H:50])([H:51])[O:13][P:35](=[O:5])([O-:8])[O-:9])([H:55])[O:12][H:37])([H:54])[O:11][H:36])[H:52])[H:43].[H:58][C@@:34]([C:17](=[O:4])[N:22]([H:41])[C:27]([H:47])([H:48])[H:49]... | [
-6.078639984130859,
-5.628133773803711,
2.713252067565918,
4.525824069976807,
5.263117790222168,
-0.8891749978065491,
1.7532000541687012,
1.4971040487289429,
0.9663419723510742,
0.12523500621318817,
3.358980894088745,
-2.1803860664367676,
1.3420640230178833,
-3.0782980918884277,
-4.46921... | [
-1391121.875
] | [
9.364716529846191,
-30.202556610107422,
24.701824188232422,
2.8758175373077393,
-3.7646913528442383,
5.274543762207031,
17.535123825073242,
5.350467205047607,
-33.17382049560547,
-6.485632419586182,
19.013277053833008,
7.114950180053711,
-41.62739944458008,
32.29914855957031,
-40.1960754... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
4.215638160705566,
2.3984038829803467,
2.2053260803222656,
-2.5386409759521484,
-1.9797630310058594,
2.506369113922119,
-3.235599994659424,
0.008225000463426113,
-1.3304029703140259,
-1.543418049812317,
0.5307220220565796,
4.625292778015137,
4.08991003036499,
2.415827989578247,
1.0587470... | [
-1088744
] | [
-10.920055389404297,
-4.8844122886657715,
-12.189726829528809,
2.1286840438842773,
26.91596221923828,
-4.938427448272705,
29.89291000366211,
10.890663146972656,
37.54881286621094,
37.57036209106445,
-37.02167510986328,
-25.661954879760742,
33.56327819824219,
6.885796070098877,
45.4618682... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
1.1818499565124512,
-0.8719800114631653,
-2.721658945083618,
2.212100028991699,
-2.2723159790039062,
2.9812350273132324,
3.0917270183563232,
2.1309750080108643,
3.254033088684082,
-1.5596120357513428,
-1.606369972229004,
4.214489936828613,
0.7631340026855469,
0.18553200364112854,
-3.0017... | [
-1088736.5
] | [
-20.84390640258789,
60.064720153808594,
-13.886469841003418,
-6.795536994934082,
-1.6381038427352905,
28.800622940063477,
-12.88152027130127,
-64.55630493164062,
-22.200281143188477,
6.07766580581665,
2.200965642929077,
-7.533577919006348,
33.46330261230469,
-89.94022369384766,
14.164307... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
5.913186073303223,
2.7378909587860107,
-2.671869993209839,
-2.3024940490722656,
-2.070976972579956,
3.06890606880188,
-3.4075050354003906,
1.7099100351333618,
1.3259559869766235,
1.653633952140808,
-3.176980972290039,
-0.45069798827171326,
5.045371055603027,
2.7137091159820557,
-1.908004... | [
-1088790.25
] | [
-19.58481216430664,
0.37248536944389343,
16.919099807739258,
27.494951248168945,
-1.6755722761154175,
4.4970293045043945,
-6.21487283706665,
31.80951690673828,
-29.970842361450195,
-1.4293341636657715,
-1.670977234840393,
8.534297943115234,
14.151933670043945,
-4.553581237792969,
-13.011... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
-0.7002919912338257,
-4.021946907043457,
1.2961009740829468,
0.31731200218200684,
-0.4597490131855011,
-1.1851940155029297,
1.4122669696807861,
-4.162607192993164,
-1.6768629550933838,
0.570222020149231,
-2.401179075241089,
2.281235933303833,
1.3229399919509888,
-0.3324410021305084,
3.27... | [
-1088719.375
] | [
48.7276496887207,
26.345245361328125,
5.90132474899292,
-7.2573561668396,
5.975302219390869,
13.34035873413086,
-23.86988067626953,
13.360345840454102,
3.101555347442627,
4.525981426239014,
49.33941650390625,
-1.2516329288482666,
-37.35298156738281,
0.9132363796234131,
-68.80154418945312... |
[H:38][C:20]1=[N+:25]([C:19](=[C:14]([N:21]([H:39])[H:40])[O-:1])[C:18](=[O:7])[N:23]1[C@:29]2([C@:31]([C@:32]([C@@:30]([O:10]2)([H:53])[C:28]([H:50])([H:51])[O:13][P:35](=[O:5])([O-:8])[O-:9])([H:55])[O:12][H:37])([H:54])[O:11][H:36])[H:52])[H:43].[H:58][C@@:34]([C:17](=[O:4])[N:22]([H:41])[C:27]([H:47])([H:48])[H:49]... | [
6.272586822509766,
-5.167585849761963,
-3.111074924468994,
-4.816737174987793,
4.8972392082214355,
1.4920029640197754,
-1.7668310403823853,
1.7717009782791138,
-1.0007179975509644,
-0.26333799958229065,
3.1338260173797607,
2.4611549377441406,
-1.2052420377731323,
-3.5379021167755127,
4.1... | [
-1391108.5
] | [
-8.37568187713623,
-28.040130615234375,
-26.126081466674805,
-3.4133408069610596,
-3.235370397567749,
-6.6828532218933105,
-10.120628356933594,
-2.586918354034424,
22.359920501708984,
5.188754558563232,
19.250408172607422,
-3.159024953842163,
41.31463623046875,
28.605100631713867,
41.508... |
[H:38][C:20]1=[N+:25]([C:19](=[C:14]([N:21]([H:39])[H:40])[O-:1])[C:18](=[O:7])[N:23]1[C@:29]2([C@:31]([C@:32]([C@@:30]([O:10]2)([H:53])[C:28]([H:50])([H:51])[O:13][P:35](=[O:5])([O-:8])[O-:9])([H:55])[O:12][H:37])([H:54])[O:11][H:36])[H:52])[H:43].[H:58][C@@:34]([C:17](=[O:4])[N:22]([H:41])[C:27]([H:47])([H:48])[H:49]... | [
2.973767042160034,
-5.444441795349121,
5.9838409423828125,
-2.5626308917999268,
6.482563018798828,
-3.8157999515533447,
0.7315239906311035,
1.7464489936828613,
-1.6927210092544556,
-2.48370099067688,
3.589401960372925,
0.14384900033473969,
-4.304187774658203,
-3.200556993484497,
-1.32483... | [
-1391125.75
] | [
26.351781845092773,
-28.433469772338867,
-10.862842559814453,
-7.828411102294922,
16.550649642944336,
-2.9782488346099854,
-32.22596740722656,
3.1041319370269775,
-16.037343978881836,
6.937584400177002,
20.528053283691406,
4.98804235458374,
-42.26492691040039,
27.386314392089844,
43.5389... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
-0.2073809951543808,
3.376718044281006,
-3.083575963973999,
-0.9373700022697449,
1.5500340461730957,
1.026041030883789,
-3.039642095565796,
2.957185983657837,
-3.4025039672851562,
1.1005769968032837,
1.881788969039917,
-2.3855140209198,
2.561755895614624,
0.2939299941062927,
-1.367184996... | [
-1088702.25
] | [
-40.770164489746094,
61.04193115234375,
-7.639847755432129,
-8.701313972473145,
8.982208251953125,
-29.811708450317383,
-0.2929416596889496,
3.5547547340393066,
40.59852981567383,
40.22183609008789,
-66.14100646972656,
105.423828125,
-28.1409854888916,
4.604650974273682,
44.1577110290527... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
-1.3724770545959473,
-3.612848997116089,
1.4145649671554565,
0.08300600200891495,
-0.3132930099964142,
-1.2882080078125,
1.726881980895996,
-4.123833179473877,
-0.40658101439476013,
-0.6258999705314636,
-1.7589260339736938,
2.4124929904937744,
0.2581560015678406,
0.2550719976425171,
3.19... | [
-1088772.125
] | [
3.253972291946411,
-0.7035666108131409,
-10.885611534118652,
5.9145612716674805,
2.4082093238830566,
0.867077112197876,
-6.990973472595215,
9.602490425109863,
-3.6944124698638916,
25.629119873046875,
38.806175231933594,
-28.043006896972656,
5.913154602050781,
-2.659937620162964,
-31.9227... |
[H:38][C:20]1=[N+:25]([C:19](=[C:14]([N:21]([H:39])[H:40])[O-:1])[C:18](=[O:7])[N:23]1[C@:29]2([C@:31]([C@:32]([C@@:30]([O:10]2)([H:53])[C:28]([H:50])([H:51])[O:13][P:35](=[O:5])([O-:8])[O-:9])([H:55])[O:12][H:37])([H:54])[O:11][H:36])[H:52])[H:43].[H:58][C@@:34]([C:17](=[O:4])[N:22]([H:41])[C:27]([H:47])([H:48])[H:49]... | [
-2.849644899368286,
-5.200967788696289,
-6.51003885269165,
1.8967620134353638,
5.016240119934082,
5.431272029876709,
-0.6059250235557556,
1.0888160467147827,
1.9395450353622437,
2.5244760513305664,
2.258815050125122,
0.5746480226516724,
4.418899059295654,
-3.8439218997955322,
1.071748018... | [
-1391088.5
] | [
-26.274282455444336,
-29.882530212402344,
6.601385116577148,
5.461338043212891,
13.353705406188965,
9.364287376403809,
31.17757797241211,
14.07120418548584,
16.160924911499023,
-13.067828178405762,
0.5428036451339722,
8.613696098327637,
43.02186584472656,
29.998584747314453,
-39.38459396... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
2.5090370178222656,
3.290165901184082,
-4.384582996368408,
-2.906114101409912,
0.10668099671602249,
3.696155071258545,
0.4873270094394684,
-2.625670909881592,
3.0655670166015625,
-0.5145919919013977,
4.269223213195801,
2.2652089595794678,
2.680527925491333,
2.3973710536956787,
-3.6708340... | [
-1088718.75
] | [
0.8749402761459351,
-17.845352172851562,
13.330835342407227,
100.1056137084961,
-67.84454345703125,
-78.40412139892578,
99.54818725585938,
-74.06275939941406,
17.394119262695312,
-8.775187492370605,
4.150333404541016,
3.573838233947754,
21.067148208618164,
2.558948516845703,
-1.659192442... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
3.8331971168518066,
3.4133830070495605,
-2.0676229000091553,
-0.661965012550354,
-1.4212549924850464,
4.273221015930176,
-1.6639000177383423,
2.6920130252838135,
3.3555591106414795,
-0.5042359828948975,
-3.704440116882324,
-0.4570229947566986,
3.421720027923584,
2.3125948905944824,
-2.21... | [
-1088777.25
] | [
-30.923782348632812,
-89.64435577392578,
-8.65162181854248,
6.498351573944092,
-52.177764892578125,
23.74323272705078,
23.77313232421875,
-9.966455459594727,
-31.342763900756836,
3.738304376602173,
11.211625099182129,
2.9518322944641113,
25.663801193237305,
98.06385040283203,
3.192843198... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
3.886634111404419,
3.67455792427063,
-0.8030530214309692,
-0.02841399982571602,
2.7200980186462402,
1.1327730417251587,
-0.5468940138816833,
2.3468730449676514,
-1.9648849964141846,
3.6614089012145996,
1.5989149808883667,
-0.06402499973773956,
3.13693904876709,
-0.515595018863678,
0.6366... | [
-1088719.5
] | [
-36.96993637084961,
-7.266743183135986,
0.16188472509384155,
68.2150650024414,
-47.82474136352539,
-46.517974853515625,
6.465685844421387,
-4.929012298583984,
5.809780597686768,
-17.65790367126465,
16.91503143310547,
8.676185607910156,
4.334510326385498,
18.677520751953125,
30.4701156616... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
2.1422929763793945,
-0.2445250004529953,
4.816585063934326,
0.017748000100255013,
2.209415912628174,
1.6450610160827637,
2.8136770725250244,
3.3176429271698,
2.9633679389953613,
1.433480978012085,
-1.3200119733810425,
3.0925099849700928,
0.9076899886131287,
-2.121994972229004,
0.90996801... | [
-1088775.375
] | [
-1.600054383277893,
40.33674240112305,
22.276288986206055,
21.042875289916992,
-30.903528213500977,
8.647269248962402,
-1.838104486465454,
-4.566230297088623,
4.123671531677246,
-40.5733642578125,
11.558472633361816,
-95.2773666381836,
12.40272045135498,
15.708333015441895,
16.2667160034... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
1.342615008354187,
-3.9174749851226807,
1.6874799728393555,
-1.297705054283142,
-0.2778419852256775,
1.289201021194458,
-1.3466689586639404,
-4.569340229034424,
0.008329000324010849,
2.1728930473327637,
-2.148250102996826,
0.6294000148773193,
2.9816479682922363,
-0.14494800567626953,
-0.... | [
-1088775.875
] | [
-14.957338333129883,
0.5251218676567078,
1.503268837928772,
55.94596481323242,
-17.2186222076416,
-4.95990514755249,
-4.285250186920166,
11.178913116455078,
22.4515438079834,
10.958200454711914,
24.807531356811523,
-19.2622127532959,
-29.625398635864258,
-15.995744705200195,
24.046628952... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
1.2175580263137817,
5.656137943267822,
4.513713836669922,
1.601415991783142,
-2.442976951599121,
-2.815187931060791,
-1.2320250272750854,
-3.0183770656585693,
0.3320170044898987,
1.360821008682251,
0.2579379975795746,
-4.159688949584961,
1.0165820121765137,
4.603747844696045,
4.095121860... | [
-1088726.375
] | [
-7.182770729064941,
-5.240482330322266,
-5.487321853637695,
17.833158493041992,
39.70267105102539,
1.3612537384033203,
-86.05317687988281,
-18.116317749023438,
46.85059356689453,
-9.249025344848633,
-0.5900408029556274,
22.86939239501953,
27.477006912231445,
-5.885796546936035,
11.235987... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
0.23749500513076782,
2.518254041671753,
4.785276889801025,
0.3312090039253235,
-1.026466965675354,
2.0297739505767822,
-2.7635040283203125,
-0.37127599120140076,
3.623936891555786,
0.8861820101737976,
2.8752760887145996,
2.6720309257507324,
1.3657920360565186,
3.0594959259033203,
0.35138... | [
-1088771.5
] | [
14.479409217834473,
-24.384708404541016,
-31.29154396057129,
-4.663960933685303,
32.860599517822266,
-5.647916316986084,
15.146130561828613,
1.9302119016647339,
12.054027557373047,
19.998796463012695,
-18.36509895324707,
-48.5778923034668,
-3.3188793659210205,
-4.766580581665039,
39.1102... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
2.2336769104003906,
-1.36701500415802,
4.299602031707764,
-2.6661789417266846,
3.496222972869873,
0.19171400368213654,
-3.0536270141601562,
-0.929315984249115,
-0.6529729962348938,
-0.2676909863948822,
4.251255989074707,
-1.8902839422225952,
3.0155210494995117,
-1.5041970014572144,
3.448... | [
-1088743.5
] | [
30.57093620300293,
-6.000152587890625,
-33.00627136230469,
31.81429100036621,
-24.139801025390625,
7.667868614196777,
34.06097412109375,
79.0577392578125,
-7.661728382110596,
11.537942886352539,
2.3826653957366943,
28.380390167236328,
-13.575132369995117,
0.18829652667045593,
21.08069419... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
1.926332950592041,
-3.1712288856506348,
2.8356730937957764,
-1.0428520441055298,
0.08262600004673004,
2.3292319774627686,
-1.4010579586029053,
-3.414705991744995,
0.8473989963531494,
2.7282559871673584,
-1.404052972793579,
1.8492209911346436,
3.2235100269317627,
0.40373000502586365,
0.44... | [
-1088711.375
] | [
-18.334291458129883,
10.71972942352295,
49.57578659057617,
31.09492301940918,
4.683879375457764,
-24.63300895690918,
7.590033531188965,
11.187058448791504,
5.448724269866943,
-41.741703033447266,
73.58452606201172,
-2.9945454597473145,
-61.37616729736328,
-22.10375213623047,
3.4153401851... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
-4.101253986358643,
0.5921980142593384,
-0.5905150175094604,
-0.2714099884033203,
2.2439210414886475,
1.0632779598236084,
-2.8997058868408203,
2.187985897064209,
3.409158945083618,
-2.300632953643799,
-0.7258589863777161,
-0.758650004863739,
-0.23105500638484955,
-1.7730940580368042,
-0.... | [
-1088717
] | [
52.23413848876953,
19.336994171142578,
0.8561343550682068,
-37.018898010253906,
-31.52936363220215,
26.40709686279297,
-1.890093207359314,
19.999588012695312,
-36.9847297668457,
38.39845657348633,
29.2779483795166,
26.68984031677246,
42.09959030151367,
-6.754782676696777,
21.830968856811... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
0.10812599956989288,
3.222357988357544,
6.26025390625,
1.9569770097732544,
-2.6108899116516113,
-2.5724430084228516,
-1.7027169466018677,
-2.921602964401245,
-0.11438500136137009,
4.451848030090332,
-1.6098309755325317,
0.9272630214691162,
0.15260399878025055,
2.624567985534668,
5.289421... | [
-1088742
] | [
0.9043782949447632,
10.284320831298828,
15.857648849487305,
5.3146257400512695,
27.359859466552734,
16.046354293823242,
-19.47838020324707,
30.392078399658203,
2.451777458190918,
22.103046417236328,
24.061874389648438,
-24.05902671813965,
6.529506683349609,
-18.132545471191406,
-33.12084... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
-0.5121740102767944,
1.6814099550247192,
5.04540491104126,
-1.5685880184173584,
0.8097599744796753,
0.7704480290412903,
-1.2802040576934814,
4.114312171936035,
1.5156300067901611,
0.9690819978713989,
0.5608090162277222,
3.811410903930664,
2.487423896789551,
-0.41995298862457275,
2.249583... | [
-1088774.5
] | [
-7.280767917633057,
-9.185379028320312,
-30.555532455444336,
7.278436660766602,
1.7377187013626099,
-6.630501747131348,
-7.166862964630127,
-13.391606330871582,
4.601954460144043,
18.543781280517578,
-23.81930923461914,
-48.84945297241211,
-30.23202133178711,
23.159395217895508,
26.26887... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
0.7223089933395386,
-1.4379760026931763,
-2.6080129146575928,
1.2707849740982056,
-1.899649977684021,
4.03199577331543,
2.9654030799865723,
2.1325509548187256,
3.6461620330810547,
-2.1283679008483887,
-0.645281970500946,
3.844074010848999,
0.4296329915523529,
-0.39288800954818726,
-3.040... | [
-1088789
] | [
-14.673527717590332,
50.65922164916992,
-22.614749908447266,
-7.667342185974121,
-3.2065858840942383,
-8.592842102050781,
-22.659996032714844,
-21.633056640625,
-33.7977409362793,
5.090888500213623,
-21.583629608154297,
-7.277087211608887,
8.513290405273438,
-40.453208923339844,
16.98846... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
-1.8867759704589844,
-2.527224063873291,
-2.087337017059326,
-0.47110599279403687,
-0.7526860237121582,
1.8723549842834473,
0.37762200832366943,
-4.4773149490356445,
-0.1647540032863617,
-0.667156994342804,
-0.6915479898452759,
-2.1223390102386475,
0.64860999584198,
1.247694969177246,
-2... | [
-1088775.5
] | [
22.396656036376953,
21.59743881225586,
47.627506256103516,
8.931500434875488,
-4.696168899536133,
-22.974002838134766,
-14.405649185180664,
13.087058067321777,
1.0428892374038696,
27.765058517456055,
40.37970733642578,
12.635868072509766,
-17.49466323852539,
-33.54396438598633,
7.9843831... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
-0.4540669918060303,
-0.2386849969625473,
-5.817076206207275,
2.116118907928467,
-0.7128180265426636,
4.740999221801758,
-0.8494120240211487,
2.338284969329834,
4.0365891456604,
4.46203088760376,
-0.037370000034570694,
-0.3679119944572449,
-0.71036297082901,
-0.29719099402427673,
-4.6561... | [
-1088735.75
] | [
-30.501792907714844,
-9.320405006408691,
102.30421447753906,
17.364622116088867,
-30.077043533325195,
-43.321231842041016,
-34.33311080932617,
28.860612869262695,
-30.230751037597656,
10.97623348236084,
-14.177484512329102,
2.678218364715576,
51.18915939331055,
12.401400566101074,
-80.96... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
1.7368019819259644,
4.653841018676758,
2.498975992202759,
2.249044895172119,
1.2512550354003906,
-0.4754369854927063,
4.774518013000488,
1.3841190338134766,
1.8746860027313232,
0.318231999874115,
3.028775930404663,
2.5964999198913574,
-1.2851730585098267,
1.3479640483856201,
2.3266279697... | [
-1088774.625
] | [
37.79933166503906,
-18.326658248901367,
-15.62208366394043,
-23.779260635375977,
17.378263473510742,
53.40058898925781,
1.0765440464019775,
9.13573169708252,
-9.926619529724121,
-29.2805233001709,
-61.12351608276367,
-22.217119216918945,
7.640030384063721,
2.3800933361053467,
-7.20522165... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
1.7017040252685547,
4.979957103729248,
-0.40613898634910583,
-0.6676570177078247,
1.2490530014038086,
-1.2158000469207764,
2.640974998474121,
1.855983018875122,
-2.7860419750213623,
1.7979040145874023,
3.3861520290374756,
1.1928550004959106,
1.6797959804534912,
1.5591449737548828,
2.6617... | [
-1088777.75
] | [
-10.480083465576172,
-20.14793586730957,
-0.4674992859363556,
41.42295837402344,
13.603761672973633,
34.0082893371582,
-12.882317543029785,
11.395435333251953,
-10.766609191894531,
-23.70802116394043,
-37.11294174194336,
-8.518470764160156,
7.608201503753662,
34.816505432128906,
-29.8448... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
-2.4773709774017334,
-2.215353012084961,
-3.2124929428100586,
4.573326110839844,
2.271815061569214,
1.356281042098999,
1.526258945465088,
1.8896269798278809,
4.395459175109863,
3.1446850299835205,
2.5419249534606934,
-2.3989970684051514,
-2.714200019836426,
-1.9361939430236816,
-2.121464... | [
-1088733.5
] | [
-5.835683822631836,
-7.222520351409912,
5.662054538726807,
-32.71474075317383,
-57.4087028503418,
11.873632431030273,
-29.411447525024414,
25.61571502685547,
-42.54170608520508,
-21.98615074157715,
40.279052734375,
-5.230411052703857,
5.525252342224121,
-6.822936534881592,
-18.1036586761... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
-2.842628002166748,
-0.020759999752044678,
4.5625529289245605,
4.789690971374512,
1.491310954093933,
-0.9857609868049622,
1.7419450283050537,
4.662259101867676,
-0.35036399960517883,
2.3204829692840576,
-2.207200050354004,
2.144603967666626,
-2.24373197555542,
-0.6481540203094482,
3.7957... | [
-1088752
] | [
13.623088836669922,
-21.60003662109375,
-13.748629570007324,
-29.66202735900879,
-17.917497634887695,
11.574342727661133,
-3.043330192565918,
-59.00320053100586,
23.936779022216797,
-26.248886108398438,
18.757301330566406,
37.85873794555664,
3.9707870483398438,
33.63673400878906,
-5.1087... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
-2.053654909133911,
3.837799072265625,
2.675473928451538,
0.42970699071884155,
2.2295451164245605,
-0.7535030245780945,
2.0622849464416504,
4.314095973968506,
1.2508920431137085,
-1.4054739475250244,
1.764320969581604,
2.8306500911712646,
-0.6891019940376282,
-0.45454901456832886,
2.7165... | [
-1088776.875
] | [
10.607053756713867,
11.045476913452148,
-17.760242462158203,
-17.000120162963867,
-0.839392900466919,
10.475439071655273,
-15.000337600708008,
-1.7290396690368652,
1.8360588550567627,
35.8133430480957,
-65.2369155883789,
-33.648555755615234,
13.204781532287598,
19.153108596801758,
-24.12... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
0.45851901173591614,
-1.4016879796981812,
4.907843112945557,
-1.136551022529602,
-0.8143380284309387,
0.727325975894928,
0.20229199528694153,
-4.068974018096924,
1.6983400583267212,
1.6285690069198608,
-0.12021899968385696,
3.5217630863189697,
2.576869010925293,
1.4458600282669067,
1.989... | [
-1088778.375
] | [
-8.941390991210938,
0.6658728718757629,
-39.86893081665039,
2.7069365978240967,
5.773085594177246,
-13.614864349365234,
-11.340761184692383,
4.353543758392334,
10.921608924865723,
26.529848098754883,
40.32907485961914,
-50.9090461730957,
-19.814512252807617,
-22.31328773498535,
9.1118087... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
-3.2501940727233887,
2.78597092628479,
-0.5037140250205994,
0.7675740122795105,
2.4328579902648926,
1.5030319690704346,
0.3696340024471283,
5.146636009216309,
-1.0064220428466797,
-1.8473509550094604,
1.0572890043258667,
-1.1706269979476929,
-0.299793004989624,
-0.7794439792633057,
-1.49... | [
-1088731.75
] | [
50.17991638183594,
-32.41537857055664,
-19.211660385131836,
-17.65151596069336,
-10.137184143066406,
-21.014768600463867,
-0.555751621723175,
-0.4439014196395874,
1.035375952720642,
22.91009521484375,
-11.609256744384766,
-22.116689682006836,
-18.913528442382812,
36.246089935302734,
32.0... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
0.3406029939651489,
-3.7678229808807373,
5.231554985046387,
-0.5778970122337341,
2.164294958114624,
-3.704245090484619,
3.3838040828704834,
2.577303886413574,
-2.0461089611053467,
-2.52994704246521,
3.4268579483032227,
-1.299386978149414,
0.3915170133113861,
-3.06980299949646,
4.26857805... | [
-1088736.375
] | [
-5.98715353012085,
60.20893859863281,
-87.86930847167969,
-66.9764404296875,
-3.272026538848877,
-10.645755767822266,
1.623244285583496,
-6.281051158905029,
54.22566223144531,
-4.251262187957764,
-46.84153747558594,
0.5881162285804749,
29.276721954345703,
-33.19748306274414,
75.431022644... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
0.3831009864807129,
-0.5341879725456238,
5.197015762329102,
-1.0572110414505005,
-0.653652012348175,
0.9099829792976379,
-2.7586278915405273,
1.5500060319900513,
2.475796937942505,
1.557073950767517,
0.6192309856414795,
3.7498180866241455,
2.7174789905548096,
1.5547399520874023,
1.859887... | [
-1088731.875
] | [
-32.897220611572266,
-18.751598358154297,
13.331186294555664,
25.76300811767578,
3.373528003692627,
43.41108322143555,
-12.49368953704834,
-20.081890106201172,
5.927920341491699,
1.5988959074020386,
4.646505832672119,
-86.57876586914062,
-17.511699676513672,
-28.407825469970703,
26.12828... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
-1.5241570472717285,
-1.3515490293502808,
-5.074879169464111,
2.6263270378112793,
-0.3649809956550598,
4.434732913970947,
0.35090699791908264,
3.3491768836975098,
3.668868064880371,
4.428188800811768,
-0.7776989936828613,
-0.13242200016975403,
-1.5074750185012817,
-0.9942089915275574,
-3... | [
-1088796.75
] | [
0.597780704498291,
6.194986343383789,
33.04179382324219,
-30.357810974121094,
21.144533157348633,
-38.495399475097656,
-17.084524154663086,
15.300034523010254,
-12.213407516479492,
-3.294337749481201,
-10.572197914123535,
6.615869998931885,
-5.429447650909424,
-0.17506276071071625,
-38.2... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
2.9427928924560547,
1.9185069799423218,
-5.17606782913208,
-1.8998340368270874,
-2.2761590480804443,
3.200532913208008,
-1.187548041343689,
1.8917969465255737,
4.014129161834717,
-0.7909389734268188,
-2.4548439979553223,
-2.017106056213379,
2.4431560039520264,
2.312026023864746,
-4.16411... | [
-1088722.75
] | [
-42.891204833984375,
38.48305892944336,
104.10935974121094,
25.29552459716797,
29.403520584106445,
-23.878751754760742,
-17.939977645874023,
99.2020492553711,
36.93998336791992,
4.410303115844727,
-14.34320068359375,
15.430131912231445,
38.821754455566406,
-23.952266693115234,
-114.85810... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
-2.817436933517456,
-2.599483013153076,
-0.5157039761543274,
-0.7094230055809021,
0.3012799918651581,
2.2510740756988525,
-4.248848915100098,
0.6011229753494263,
0.901091992855072,
-1.1052980422973633,
-1.519989013671875,
-1.353026032447815,
0.8508219718933105,
-0.42420700192451477,
-1.9... | [
-1088771.25
] | [
-0.4305644929409027,
26.482223510742188,
27.40583038330078,
0.1340286135673523,
-9.174664497375488,
-42.02881622314453,
3.9134726524353027,
-0.7610551714897156,
1.8738830089569092,
51.777122497558594,
43.71332931518555,
18.9962100982666,
-19.172847747802734,
-21.234006881713867,
12.70137... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
4.368343830108643,
-0.8884440064430237,
-1.8703999519348145,
1.7675529718399048,
2.1293749809265137,
-0.06496100127696991,
4.551208972930908,
0.3593980073928833,
1.7564220428466797,
2.1985299587249756,
-1.5233310461044312,
-1.5247830152511597,
-0.04380200058221817,
-1.957170009613037,
-0... | [
-1088728.625
] | [
-36.086944580078125,
1.0602082014083862,
-17.733102798461914,
-29.00043487548828,
-20.911081314086914,
-1.3347008228302002,
7.1663126945495605,
21.813745498657227,
-31.22426414489746,
-88.03890991210938,
24.872648239135742,
41.90843963623047,
43.004173278808594,
34.49925231933594,
-12.99... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
-3.6799139976501465,
-2.602794885635376,
-2.2244949340820312,
3.632383108139038,
0.3591200113296509,
3.7378759384155273,
2.6126201152801514,
4.146999835968018,
1.8496559858322144,
-1.1762150526046753,
-1.8715519905090332,
2.752185106277466,
-3.24088191986084,
-1.653417944908142,
-1.75789... | [
-1088788.875
] | [
-2.317218780517578,
-4.636191368103027,
-3.012446641921997,
-14.268898963928223,
-11.885998725891113,
8.477555274963379,
-11.32567024230957,
15.171354293823242,
-38.47555160522461,
12.517123222351074,
-8.407750129699707,
4.927718639373779,
-4.176708221435547,
-5.973557949066162,
0.955252... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
4.996892929077148,
-0.8477010130882263,
0.6253380179405212,
0.5316089987754822,
-1.5305759906768799,
0.5030180215835571,
2.380871057510376,
-1.9359019994735718,
-2.385246992111206,
3.593048095703125,
0.818901002407074,
1.1877440214157104,
1.9952499866485596,
2.4068620204925537,
1.6197780... | [
-1088715
] | [
-52.64419937133789,
8.903763771057129,
-8.2957124710083,
30.96173095703125,
3.4515929222106934,
-24.93526840209961,
16.454442977905273,
-27.59712028503418,
18.879732131958008,
-16.718658447265625,
-2.79176664352417,
-12.003774642944336,
-24.91997718811035,
-18.82657241821289,
-8.22405529... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
-0.7460460066795349,
1.5556180477142334,
4.822813987731934,
-1.3629250526428223,
1.2722669839859009,
0.3898319900035858,
-1.5756360292434692,
4.360304832458496,
2.0356459617614746,
0.8984749913215637,
0.6268069744110107,
3.6449649333953857,
2.623692035675049,
0.030275000259280205,
2.1895... | [
-1088740.125
] | [
-30.905561447143555,
26.608083724975586,
92.42928314208984,
26.947093963623047,
-31.67961311340332,
60.339351654052734,
11.510469436645508,
7.097742557525635,
-13.161026954650879,
20.268701553344727,
-12.787117004394531,
-7.823515892028809,
-68.10591888427734,
-0.8608859181404114,
3.0879... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
4.244487762451172,
1.5807729959487915,
0.4652619957923889,
-0.9335340261459351,
-2.632697105407715,
-2.2637898921966553,
-2.064462900161743,
-2.3786211013793945,
1.9901390075683594,
-0.6627470254898071,
1.8409620523452759,
-3.5548360347747803,
3.5553550720214844,
2.3038060665130615,
1.06... | [
-1088750.75
] | [
-28.991992950439453,
28.223840713500977,
18.348590850830078,
-7.028034210205078,
26.24356460571289,
20.850576400756836,
-3.0559983253479004,
21.760793685913086,
6.680000305175781,
35.39872741699219,
-38.09252166748047,
13.37336254119873,
10.117410659790039,
-10.987140655517578,
0.9802909... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
-0.031168000772595406,
5.1732988357543945,
-0.4929400086402893,
1.6993130445480347,
1.8722009658813477,
1.9914029836654663,
-1.450150966644287,
2.6096150875091553,
2.5931310653686523,
0.23789499700069427,
3.2087879180908203,
-1.3736929893493652,
0.21567800641059875,
0.9205719828605652,
-... | [
-1088712.125
] | [
34.05022048950195,
-16.50645637512207,
40.67335891723633,
-35.66163635253906,
-39.29423904418945,
-17.639455795288086,
19.365421295166016,
42.128929138183594,
5.781139850616455,
30.051101684570312,
-102.7677001953125,
-1.1955080032348633,
-2.488917350769043,
3.293403387069702,
-7.3108630... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
-3.9000840187072754,
0.6529960036277771,
-0.9346879720687866,
-0.22180700302124023,
2.534543991088867,
0.7842440009117126,
-3.2833809852600098,
1.6122490167617798,
2.7739429473876953,
-2.0794360637664795,
-0.5519149899482727,
-0.910863995552063,
-0.08825600147247314,
-1.7325249910354614,
... | [
-1088773.75
] | [
25.75318145751953,
20.187875747680664,
24.604778289794922,
9.639711380004883,
-32.51397705078125,
-9.669323921203613,
0.5635875463485718,
2.5421252250671387,
-7.4364237785339355,
75.3057861328125,
-25.495466232299805,
25.10525894165039,
-2.436577558517456,
-2.4577066898345947,
1.20968449... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
0.1323540061712265,
-2.3027760982513428,
-3.4095458984375,
0.025095999240875244,
1.7021030187606812,
-1.4807209968566895,
3.572798013687134,
0.4473409950733185,
-2.492706060409546,
-0.1187950000166893,
-2.2323849201202393,
-1.1563199758529663,
-0.492684006690979,
-1.893036961555481,
1.12... | [
-1088721.125
] | [
-44.83124542236328,
56.58729934692383,
44.389976501464844,
41.39860534667969,
-51.577571868896484,
38.78617858886719,
-28.681455612182617,
-1.1799144744873047,
-20.850109100341797,
-26.813791275024414,
25.084259033203125,
5.940602779388428,
30.892316818237305,
-20.717531204223633,
-41.29... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
4.2751970291137695,
3.418653964996338,
3.433903932571411,
-1.8793820142745972,
0.4659839868545532,
-3.249192953109741,
2.3103690147399902,
-0.8704530000686646,
-2.8747549057006836,
-2.722421884536743,
-1.3309270143508911,
1.626852035522461,
3.1457018852233887,
3.167462110519409,
3.311686... | [
-1088746.5
] | [
-43.77547073364258,
-7.293842792510986,
-8.590168952941895,
-33.399845123291016,
1.3965628147125244,
4.93950080871582,
-28.15088653564453,
-9.12673568725586,
28.893156051635742,
3.637451410293579,
17.516481399536133,
-3.870544672012329,
56.2710075378418,
2.162273406982422,
11.73189926147... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
-3.334923028945923,
1.63201904296875,
-3.364164113998413,
2.100442886352539,
0.48432600498199463,
4.755248069763184,
3.1515300273895264,
3.444946050643921,
2.239348888397217,
-1.4134390354156494,
0.3253439962863922,
3.6784849166870117,
-2.747602939605713,
0.9816790223121643,
-2.604079008... | [
-1088713.5
] | [
23.04644203186035,
-9.611734390258789,
22.872453689575195,
-18.651107788085938,
-34.83771514892578,
26.918489456176758,
-0.7391080260276794,
83.68968200683594,
-82.0040283203125,
6.727677345275879,
-43.4340705871582,
12.611367225646973,
-35.49649429321289,
7.284358501434326,
-24.48630714... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
4.625858783721924,
-1.3554120063781738,
1.7872170209884644,
0.5186899900436401,
-1.4586689472198486,
-0.1661739945411682,
4.878796100616455,
-1.842268943786621,
-1.4148160219192505,
3.5015571117401123,
0.5439029932022095,
1.544579029083252,
2.0579030513763428,
2.3831069469451904,
1.58650... | [
-1088777.5
] | [
-26.837650299072266,
2.6488964557647705,
-23.931594848632812,
37.823463439941406,
23.496044158935547,
10.383201599121094,
-7.688319206237793,
-11.58531665802002,
3.6793549060821533,
-34.58518981933594,
50.851173400878906,
-6.371137619018555,
7.447353363037109,
-40.21809768676758,
-14.744... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
3.7814559936523438,
2.2971789836883545,
3.3637259006500244,
0.44334399700164795,
-0.5093629956245422,
2.3176209926605225,
5.004938125610352,
-0.3450630009174347,
2.6658389568328857,
2.4981770515441895,
2.784723997116089,
1.5889149904251099,
1.3727619647979736,
2.9391610622406006,
-0.3959... | [
-1088718
] | [
-40.45128631591797,
-19.150054931640625,
-35.90782928466797,
-54.22088623046875,
-52.69285583496094,
-1.0146335363388062,
-11.200092315673828,
-1.101096510887146,
6.835784912109375,
10.76087760925293,
7.567397594451904,
-7.671970367431641,
14.986305236816406,
54.94072341918945,
-9.976162... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
3.1530630588531494,
2.5978479385375977,
-2.945413112640381,
0.21812300384044647,
2.5345780849456787,
0.4940980076789856,
0.49901899695396423,
4.260404109954834,
-3.582089900970459,
2.6494638919830322,
0.6153129935264587,
-2.0411319732666016,
1.8730720281600952,
-1.4005680084228516,
-1.01... | [
-1088776.875
] | [
-13.771949768066406,
-3.463453531265259,
14.71316909790039,
14.577519416809082,
-27.970388412475586,
-29.70915985107422,
6.294137477874756,
4.4635844230651855,
14.078051567077637,
-17.383878707885742,
-39.164852142333984,
10.355329513549805,
1.586643934249878,
37.64997863769531,
-12.9353... |
[H:39][c:18]1[c:19]([c:22]([c:21]([c:23]([c:20]1[H:41])[N+:28](=[O:4])[O-:3])[H:42])[N:25]([H:45])[c:14]2[n:6][c:15]([c:17]([c:16]([n:7]2)[C:12]3=[C:13]([N:5]=[C:11]([S:8]3)[N:24]([H:43])[H:44])[C:30]([H:51])([H:52])[H:53])[H:38])[H:37])[H:40].[H:66][C@@:36]([C:10](=[O:2])[N:26]([H:46])[C:31]([H:54])([H:55])[H:56])([C:... | [
-1.9023319482803345,
-2.6129889488220215,
-3.157382011413574,
1.317937970161438,
-2.7590689659118652,
-0.12962499260902405,
0.5943560004234314,
1.9245699644088745,
5.745245933532715,
-0.16582900285720825,
0.4191100001335144,
7.131229877471924,
-3.9897780418395996,
4.823627948760986,
2.73... | [
-1274870.25
] | [
-4.668681621551514,
2.9763360023498535,
1.637279748916626,
-2.470942735671997,
-0.6247308254241943,
-1.009893774986267,
-7.622655868530273,
-25.48081398010254,
5.603134632110596,
14.344565391540527,
6.944843769073486,
-23.292375564575195,
-2.2655134201049805,
-26.372604370117188,
-37.316... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
0.9384850263595581,
1.74959397315979,
-5.5148491859436035,
-0.6280859708786011,
-2.3135359287261963,
3.8452789783477783,
-0.5529279708862305,
2.1408140659332275,
4.235835075378418,
-1.596451997756958,
-2.0771260261535645,
-1.1455039978027344,
0.7161290049552917,
1.9881540536880493,
-4.39... | [
-1088794.125
] | [
-6.865044116973877,
12.682342529296875,
41.01057815551758,
-8.129593849182129,
27.048049926757812,
-13.877358436584473,
4.513321399688721,
29.305070877075195,
6.01719856262207,
-6.875612258911133,
2.0430142879486084,
-6.983575344085693,
2.0685994625091553,
-12.889787673950195,
-30.734962... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
3.088913917541504,
3.653891086578369,
-2.964468002319336,
-1.9145649671554565,
-3.189702033996582,
1.6285279989242554,
-3.6148929595947266,
0.39312899112701416,
-0.19033099710941315,
2.379149913787842,
-0.7283819913864136,
4.095489025115967,
3.255565881729126,
2.9480059146881104,
-2.0454... | [
-1088789.25
] | [
8.626572608947754,
-38.59614181518555,
49.35416030883789,
24.26955223083496,
-12.269767761230469,
15.833233833312988,
45.173858642578125,
-9.307036399841309,
28.76641845703125,
-4.772651195526123,
-12.396857261657715,
-6.6526103019714355,
-2.99593186378479,
32.39390563964844,
-49.0154113... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
2.366370916366577,
-2.850986957550049,
-2.3119430541992188,
-3.5089828968048096,
0.8098539710044861,
2.2055609226226807,
-0.47595900297164917,
3.6216940879821777,
3.475114107131958,
-3.110419988632202,
1.7433669567108154,
-1.7244340181350708,
2.9496641159057617,
-2.2285571098327637,
-1.5... | [
-1088739.375
] | [
-15.578009605407715,
-16.054471969604492,
-21.726957321166992,
27.392229080200195,
29.0524845123291,
-25.56134796142578,
15.105255126953125,
-32.944854736328125,
-23.10959815979004,
4.781686782836914,
5.295186519622803,
5.980147838592529,
3.0196945667266846,
-15.572629928588867,
22.16952... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
4.176962852478027,
3.4786078929901123,
-1.6495840549468994,
-1.3450230360031128,
-1.8866970539093018,
3.830322027206421,
-2.129887104034424,
2.374582052230835,
3.1973490715026855,
-0.03193200007081032,
-3.6087229251861572,
-0.907476007938385,
3.651931047439575,
2.484844923019409,
-1.9990... | [
-1088744.125
] | [
-35.450096130371094,
-64.98141479492188,
-23.75689697265625,
11.311861038208008,
-106.61038208007812,
58.49612045288086,
22.365901947021484,
-58.12742233276367,
-39.286048889160156,
9.735658645629883,
12.17834758758545,
20.049489974975586,
29.2850341796875,
64.20319366455078,
17.29833793... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
5.032890796661377,
2.096074104309082,
-0.26617300510406494,
1.8242069482803345,
-1.0315309762954712,
0.0066269999369978905,
3.8158719539642334,
-0.6240900158882141,
2.801124095916748,
2.8352270126342773,
2.7700419425964355,
-0.20326699316501617,
0.5062059760093689,
3.2055320739746094,
0.... | [
-1088773.25
] | [
-61.208560943603516,
-17.896739959716797,
-7.259093761444092,
5.67236328125,
13.282327651977539,
4.897329330444336,
-1.731621265411377,
0.38212135434150696,
-7.668389320373535,
-29.84676170349121,
-10.244476318359375,
2.1050055027008057,
56.853179931640625,
19.271724700927734,
-15.735917... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
0.7243090271949768,
-0.13413600623607635,
5.216845989227295,
0.6175780296325684,
2.4188849925994873,
1.5131399631500244,
3.360733985900879,
3.275423049926758,
3.595120906829834,
0.8818299770355225,
-1.0672049522399902,
3.3091111183166504,
0.6991249918937683,
-2.077554941177368,
1.1516129... | [
-1088738.75
] | [
8.479142189025879,
52.94196319580078,
25.957366943359375,
-15.846040725708008,
28.159912109375,
-26.79842185974121,
-1.911116600036621,
-1.6855888366699219,
4.515723705291748,
17.51854133605957,
-13.518638610839844,
-11.123991966247559,
21.122678756713867,
15.706756591796875,
70.07799530... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
-3.050004005432129,
0.2677139937877655,
4.7430901527404785,
4.6373701095581055,
1.0974700450897217,
-1.3292850255966187,
2.0177550315856934,
4.418838024139404,
-0.3357259929180145,
2.519608974456787,
-2.300246000289917,
2.0738561153411865,
-2.4752020835876465,
-0.31726598739624023,
3.904... | [
-1088791.125
] | [
31.272836685180664,
-35.415714263916016,
-51.11196517944336,
-12.94676399230957,
-10.7067232131958,
7.883793830871582,
-28.43794059753418,
25.573043823242188,
13.446477890014648,
0.21718786656856537,
3.6509034633636475,
-14.829313278198242,
-20.328201293945312,
32.331729888916016,
45.588... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
2.8632280826568604,
2.85119891166687,
2.446079969406128,
-1.8436169624328613,
-2.5748119354248047,
2.6076109409332275,
-3.472465991973877,
0.0635560005903244,
-0.5684549808502197,
0.9721059799194336,
0.374006986618042,
4.357941150665283,
3.149379014968872,
3.1439130306243896,
1.360950946... | [
-1088795.125
] | [
12.869467735290527,
9.731168746948242,
-30.516769409179688,
13.148761749267578,
19.424726486206055,
-3.061098575592041,
23.139373779296875,
4.816399574279785,
3.938450813293457,
-4.4833903312683105,
15.670385360717773,
7.531998634338379,
-19.127593994140625,
-9.629663467407227,
57.415565... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
4.9731011390686035,
5.0053181648254395,
1.2671810388565063,
-1.1104480028152466,
-3.417449951171875,
1.6713049411773682,
-1.8744720220565796,
-1.5210620164871216,
-2.2019360065460205,
2.3172240257263184,
-3.2199831008911133,
2.046633005142212,
4.261660099029541,
4.263658046722412,
0.7347... | [
-1088793.25
] | [
-18.99690818786621,
-17.960134506225586,
-12.184714317321777,
10.882060050964355,
16.16909408569336,
8.511096954345703,
21.106111526489258,
9.507969856262207,
-0.49764284491539,
3.0615479946136475,
0.83939528465271,
-5.4626078605651855,
18.13703155517578,
20.870115280151367,
7.0078191757... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
4.499581813812256,
1.0190939903259277,
0.15479600429534912,
-1.6964980363845825,
3.5401010513305664,
2.623655080795288,
-2.9263620376586914,
1.914363980293274,
-1.3066819906234741,
3.0692129135131836,
2.5224568843841553,
2.309065103530884,
4.1745829582214355,
-0.06335899978876114,
-0.182... | [
-1088745.125
] | [
-24.203704833984375,
-80.05237579345703,
-24.384836196899414,
-13.25462532043457,
-6.029322624206543,
-15.01754093170166,
-12.82906723022461,
-10.938111305236816,
-66.9132080078125,
3.677023410797119,
7.690786838531494,
30.638017654418945,
29.35230255126953,
61.972110748291016,
11.589328... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
-2.4481918811798096,
2.4246931076049805,
-1.8184319734573364,
2.8944919109344482,
2.862886905670166,
3.456307888031006,
3.714585065841675,
-1.240733027458191,
2.793339967727661,
-2.1027960777282715,
3.2534589767456055,
2.4308838844299316,
-2.5249099731445312,
1.2825900316238403,
-2.03093... | [
-1088734.625
] | [
-8.301426887512207,
-43.372745513916016,
-12.61404037475586,
-5.675480365753174,
-21.708444595336914,
-61.908390045166016,
2.7572925090789795,
-92.10542297363281,
-13.427947998046875,
0.058570072054862976,
4.933599948883057,
0.21428853273391724,
15.74810791015625,
24.575489044189453,
14.... |
[H:32][c:12]1[c:16]([c:22]([c:27]([c:23]([c:17]1[H:37])[H:43])[C:10]2=[C:9]([O:5][C:8]3=[N:4][C:6](=[O:1])[N:30]([C:7](=[O:2])[N:29]23)[c:28]4[c:24]([c:18]([c:13]([c:19]([c:25]4[Cl:3])[H:39])[H:33])[H:38])[H:44])[c:26]5[c:20]([c:14]([c:11]([c:15]([c:21]5[H:41])[H:35])[H:31])[H:34])[H:40])[H:42])[H:36] | [
-2.516732931137085,
3.069467067718506,
-2.0382580757141113,
-0.4284200072288513,
2.0455050468444824,
1.808035969734192,
0.685696005821228,
4.203582763671875,
-1.4754090309143066,
-1.8161760568618774,
0.914650022983551,
-1.7519559860229492,
-0.7318419814109802,
-1.177651047706604,
-1.3102... | [
-1088777.5
] | [
16.13340187072754,
-24.074819564819336,
17.93301773071289,
3.680445909500122,
-5.977367877960205,
-4.729261875152588,
-6.662367343902588,
2.001401424407959,
5.004519462585449,
24.189491271972656,
-34.53605270385742,
16.53997039794922,
-12.419574737548828,
32.678627014160156,
-16.38241004... |
[H:33][c:10]1[c:9]([c:11]([c:17]([c:21]([c:13]1[H:36])[c:22]2[c:16]([c:26]3[c:24]([c:20]4[c:19]2[C:7](=[O:2])[N:27]([C:8]4=[O:3])[H:40])-[c:23]5[c:14]([c:18]([c:12]([c:15]([c:25]5[N:28]3[C:30]([H:43])([H:44])[C:29]([H:41])([H:42])[C:5]#[N:1])[H:38])[H:35])[O:6][H:31])[H:37])[H:39])[Cl:4])[H:34])[H:32] | [
-0.5593900084495544,
2.0338830947875977,
-3.3649539947509766,
2.1254589557647705,
3.0421218872070312,
3.7495059967041016,
3.109621047973633,
-1.1561720371246338,
3.2592520713806152,
-2.3652169704437256,
2.6528749465942383,
2.7886199951171875,
-0.7461519837379456,
0.8651229739189148,
-3.3... | [
-1088780.875
] | [
-14.576581001281738,
-95.7013168334961,
4.194887161254883,
-7.876920700073242,
-26.400009155273438,
-36.74921798706055,
1.618844985961914,
-22.809968948364258,
-21.61224937438965,
1.2759196758270264,
-3.548243284225464,
-7.574326515197754,
14.28632926940918,
86.86724853515625,
-0.2026402... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.