smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:22][c:19]1[c:20]([c:15]([c:16]([c:17]([c:18]1[H:23])[O:24][C:25]([H:26])([H:27])[H:28])[H:29])[N:14]([H:30])[C:12](=[O:13])[N:11]2[C@@:10]([C:34]([C:32]([C:31]2([H:38])[H:39])([H:33])[H:37])([H:35])[H:36])([H:40])[C:8](=[O:9])[N:7]([H:41])[C:6]([H:42])([H:43])[C:3]([H:4])([H:5])[C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-6.18471622467041,
-1.3186780214309692,
0.08159500360488892,
-5.045028209686279,
-2.158992052078247,
-0.4828610122203827,
-4.079227924346924,
-2.6628921031951904,
0.5903229713439941,
-4.6228179931640625,
-3.2739369869232178,
1.3135969638824463,
-3.3226189613342285,
-3.2934820652008057,
0... | [
-660663.875
] | [
3.418470621109009,
-1.221745491027832,
-3.618020534515381,
-1.0571013689041138,
-2.0883007049560547,
4.678650856018066,
0.4149116575717926,
6.320720195770264,
-3.403477191925049,
0.40983396768569946,
-2.161051034927368,
0.6648732423782349,
0.4104079306125641,
-2.4356942176818848,
1.31480... |
[H+:45].[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C:11](=[O:12])[C:13](=[O:14])[N:15]([H:38])[C:16]([H:17])([H:18])[C@:19]2([C:32]([C:29]([C:28]([N:20]2[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])([H:35])[H:36])([H:30])[H:31])([H:33])[H:34])[H:37])[O:3][C-:2]([H:44])[C:1]([H:46])([H:47])[H:... | [
-1.3528120517730713,
-3.374061107635498,
-0.8311129808425903,
-2.4637200832366943,
-2.619631052017212,
-0.4132609963417053,
-2.0149779319763184,
-1.234971046447754,
-0.04731199890375137,
-3.0235979557037354,
-0.36806899309158325,
0.12589700520038605,
-4.4199538230896,
-0.7112510204315186,
... | [
-660271.6875
] | [
103.6587905883789,
-82.53742218017578,
-80.2068862915039,
-154.13088989257812,
35.13010787963867,
27.182392120361328,
-35.38088607788086,
-61.0595588684082,
3.893817663192749,
-67.10569763183594,
-20.04941177368164,
-17.218971252441406,
8.65163516998291,
142.8699493408203,
48.39089584350... |
[H+:36].[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:45])[N:14]([H:44])[C:15](=[O:16])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:42])([H:43])[C:22]([H:40])([H:41])[C:23]([H:38])([H:39])[N:24]2[C-:25]([C:26]([O:28][C:29]([C:30]2([H:31])[H:32])([H:33])[H:34])([H:27])[H:35])[H:37])[H:13])[C:9]([H:10... | [
-3.887087106704712,
-3.219496011734009,
0.3404349982738495,
-3.8148460388183594,
-1.7393920421600342,
0.09031499922275543,
-2.636713981628418,
-0.9003400206565857,
0.11945699900388718,
-2.7819910049438477,
0.35818201303482056,
-0.02390200085937977,
-4.030878067016602,
0.8568220138549805,
... | [
-660210.5625
] | [
79.72972869873047,
-51.32661819458008,
-67.42033386230469,
-115.66288757324219,
26.93857192993164,
29.82356071472168,
-311.5177001953125,
-20.903810501098633,
-22.4471378326416,
3.9902877807617188,
124.44072723388672,
-17.98954200744629,
-36.798160552978516,
36.261112213134766,
35.594707... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
6.9190168380737305,
0.6274849772453308,
-2.058957099914551,
6.534266948699951,
1.5383449792861938,
-0.9015079736709595,
6.55155611038208,
2.5879878997802734,
-1.2035290002822876,
7.214640140533447,
1.3806790113449097,
-0.05844699963927269,
5.196322917938232,
1.3039530515670776,
-0.468555... | [
-660658.9375
] | [
-5.658127307891846,
3.2764174938201904,
7.392251968383789,
12.095891952514648,
-1.9753690958023071,
-2.7301738262176514,
0.06666804105043411,
-2.659336566925049,
1.7328568696975708,
-2.4715545177459717,
2.7212493419647217,
-2.991527557373047,
-7.410778045654297,
-3.0560030937194824,
1.99... |
[H+:41].[H:24][c:18]1[c:17]([c:16]([c:21]([n:20][c:19]1[H:23])[H:22])[C@:15]2([C:12]([C:11](=[N+:10]([C@:30]([C:28]2([H:29])[H:38])([H:31])[C:32]([H:33])([H:34])[C-:35]([H:36])[H:37])[C-:9]([H:40])[C:7](=[O:8])[N:6]([H:42])[C:5]([H:43])([H:44])[C:4]([H:45])([H:46])[O:3][C:1]([H:2])([H:47])[H:48])[H:39])([H:13])[H:14])[... | [
-5.856287956237793,
-1.3600380420684814,
-0.5301169753074646,
-5.780942916870117,
-2.3979649543762207,
-0.26260000467300415,
-5.252967834472656,
-0.4975450038909912,
0.42466700077056885,
-5.388558864593506,
0.7725769877433777,
0.2112790048122406,
-4.319994926452637,
1.115841031074524,
-0... | [
-660239.375
] | [
129.08441162109375,
-31.29898452758789,
-24.87907600402832,
-2.0085484981536865,
-7.082030296325684,
25.000097274780273,
-44.871395111083984,
-148.45584106445312,
25.136770248413086,
-46.52438735961914,
103.8515625,
-47.85219955444336,
-6.7321085929870605,
205.81478881835938,
239.0642242... |
[H:44][c:4]1[c:5]([c:6]([c:7]([c:2]([c:3]1[H:45])[C:1]([H:46])([H:47])[H:48])[N:8]([H:38])[C:9](=[O:10])[C:11](=[O:12])[N:13]([H:14])[C:15]([H:36])([H:37])[C:16]([H:34])([H:35])[C:17]([H:32])([H:33])[N:18]2[C:24]([C:23]([O:22][C:20]([C:19]2([H:30])[H:31])([H:21])[H:29])([H:27])[H:28])([H:25])[H:26])[C:39]([H:40])([H:41... | [
-4.39668083190918,
-1.8815579414367676,
0.49537399411201477,
-4.497042179107666,
-0.39812201261520386,
0.3405599892139435,
-5.654026985168457,
0.27173399925231934,
0.7191150188446045,
-5.782454967498779,
1.6350719928741455,
0.5383939743041992,
-4.7500739097595215,
2.356157064437866,
-0.0... | [
-660648.6875
] | [
0.8263227939605713,
-1.3230431079864502,
3.2753076553344727,
2.0221450328826904,
0.013692675158381462,
-1.1277146339416504,
0.6203848123550415,
1.566141128540039,
-0.1039787158370018,
-0.8899337649345398,
0.3403318226337433,
0.34690719842910767,
-0.21050101518630981,
-1.1973899602890015,
... |
[H:11][C:8]1=[C:9]([C:4](=[O+:3][C:1]([H:2])([H:47])[H:48])[C:5](=[C:6]([C:7]1=[N+:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C-:27]([H:36])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[H:10].[H:29]... | [
-5.167327880859375,
-0.17010200023651123,
1.1291539669036865,
-4.599918842315674,
0.6772180199623108,
1.5399479866027832,
-4.435854911804199,
-0.3624829947948456,
-0.21057699620723724,
-3.219628095626831,
-0.8364920020103455,
-0.20022200047969818,
-2.682516098022461,
-1.252223014831543,
... | [
-660188.6875
] | [
81.80319213867188,
-58.20856857299805,
-23.05256462097168,
-19.872467041015625,
-6.783007621765137,
12.185248374938965,
-100.64572143554688,
10.887846946716309,
21.543010711669922,
-56.732032775878906,
-11.546191215515137,
-117.79218292236328,
29.447111129760742,
16.219301223754883,
289.... |
[H+:7].[H+:24].[H:23][C:10]1=[C:9]([C:14]([C:13]([C:12]([C:11]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])/[C:8](=[C:5](\[H:6])/[N:3]([H:4])[C:2](=[O:1])[C:26]([H:47])([H:48])[N:27]2[C:28](=[O:29])[C@:30]([N:31]([C:32]2=[O:33])[H:34])([C-:35]([H:45])[H:46])[C:41]([H:42])([H:43])[C:38]([H:39])([H:40])[C... | [
-0.402101993560791,
-2.592384099960327,
-1.2586439847946167,
0.05713900178670883,
-2.2374460697174072,
-0.24796299636363983,
-0.7454019784927368,
-1.6002119779586792,
0.6569690108299255,
-0.4363909959793091,
-1.3414629697799683,
1.5026170015335083,
-2.252082109451294,
-1.518908977508545,
... | [
-660251.75
] | [
-19.22463035583496,
-43.99585723876953,
-107.12940979003906,
-28.50802993774414,
34.10860824584961,
89.93124389648438,
-99.40279388427734,
-54.20635986328125,
-123.44708251953125,
22.73773956298828,
30.092388153076172,
87.51773071289062,
90.98030090332031,
214.99102783203125,
298.3255004... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C:11](=[O:12])[C:13](=[O:14])[N:15]([H:38])[C:16]([H:17])([H:18])[C@:19]2([C:32]([C:29]([C:28]([N:20]2[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])([H:35])[H:36])([H:30])[H:31])([H:33])[H:34])[H:37])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:4... | [
-4.780599117279053,
2.95051908493042,
-0.4595769941806793,
-3.881885051727295,
2.598865032196045,
0.7218760251998901,
-2.9754788875579834,
1.5568139553070068,
0.4240719974040985,
-3.422473907470703,
0.26768699288368225,
0.3347119987010956,
-4.686215877532959,
-0.1799270063638687,
0.68464... | [
-660649.75
] | [
6.349335193634033,
-5.313427925109863,
5.0060133934021,
-7.644588470458984,
9.538092613220215,
-0.7277419567108154,
4.969776153564453,
-10.550960540771484,
-2.608553647994995,
2.4215900897979736,
-4.362292766571045,
-1.4599922895431519,
1.8960566520690918,
5.866435527801514,
0.9260112047... |
[H:25][c:22]1[c:23]([c:18]([c:19]([c:20]([c:21]1[C:26]([H:27])([H:28])[H:29])[H:30])[H:31])[N:17]([H:32])[C:15](=[O:16])[C:14]([H:33])([H:34])[C:13]([H:35])([H:36])[N:12]2[C:37]([C:38]([N:8]([C:9]([C:11]2([H:43])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:39])[H:40])([H:41... | [
-4.177853107452393,
-3.8491148948669434,
-0.6377410292625427,
-4.807394027709961,
-2.534830093383789,
-0.1978279948234558,
-5.020476818084717,
-2.5625860691070557,
0.8757230043411255,
-5.724808216094971,
-2.330580949783325,
-0.7547039985656738,
-3.9587581157684326,
-1.423786997795105,
-0... | [
-660655.3125
] | [
-0.13506026566028595,
9.696945190429688,
1.7910937070846558,
-4.455101013183594,
-10.393054962158203,
5.056488990783691,
-1.1897318363189697,
0.8758473992347717,
-4.583077430725098,
2.1957740783691406,
-0.11583337187767029,
2.247377634048462,
5.794206142425537,
5.687143325805664,
-0.4461... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
-6.3480401039123535,
-1.78848397731781,
2.1214189529418945,
-5.723537921905518,
-0.9878420233726501,
2.507399082183838,
-5.978014945983887,
-2.147217035293579,
0.6864050030708313,
-6.200962066650391,
-0.9968559741973877,
-0.3169279992580414,
-5.088412761688232,
-0.10857599973678589,
-0.5... | [
-660654
] | [
2.5174198150634766,
-3.1550261974334717,
-3.3432693481445312,
0.7599440813064575,
2.1469075679779053,
2.0925211906433105,
-2.4678120613098145,
5.613972187042236,
-0.42750033736228943,
-0.011334077455103397,
-6.926260948181152,
0.02463068813085556,
1.7027584314346313,
1.8705188035964966,
... |
[H+:38].[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C-:35]([H:36])[H:37])([C:27]([H:28])([H:29])[H:30])[C:31]([H:32])([H:... | [
-4.329464912414551,
-3.4253571033477783,
0.5381559729576111,
-3.5469000339508057,
-2.10174298286438,
0.36375799775123596,
-2.784769058227539,
-1.508141040802002,
1.3943049907684326,
-2.2617239952087402,
-0.4046710133552551,
1.2892249822616577,
-2.4101860523223877,
0.20294100046157837,
0.... | [
-660273.4375
] | [
128.99002075195312,
-67.39038848876953,
-4.990540981292725,
-28.135154724121094,
-145.68698120117188,
135.43988037109375,
-115.1205062866211,
-214.3251495361328,
21.296457290649414,
63.5562744140625,
122.23249816894531,
-45.90614700317383,
91.75944519042969,
82.23957824707031,
109.904022... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C:27]([H:28])([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:3... | [
4.3065972328186035,
3.8202691078186035,
0.6346009969711304,
3.715698003768921,
2.4672439098358154,
0.3751710057258606,
3.9024479389190674,
1.4151149988174438,
1.258309006690979,
3.363914966583252,
0.16820499300956726,
1.0010650157928467,
2.622713088989258,
-0.05438999831676483,
-0.153381... | [
-660664.375
] | [
0.9632910490036011,
-0.7793369889259338,
-1.4761396646499634,
0.22346678376197815,
-0.16477932035923004,
2.0779426097869873,
-1.627602219581604,
3.802912712097168,
-4.613650321960449,
0.23800969123840332,
-4.70583963394165,
2.1062066555023193,
5.583057880401611,
7.763950824737549,
6.1951... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-1.0676629543304443,
-4.565907955169678,
0.6697850227355957,
-0.6117240190505981,
-3.1247029304504395,
0.5270860195159912,
0.1210549995303154,
-3.016174077987671,
-0.27953800559043884,
-0.16438999772071838,
-2.766573905944824,
1.4622459411621094,
-1.7457669973373413,
-2.3076748847961426,
... | [
-660659.9375
] | [
-1.9597293138504028,
10.613204956054688,
-0.7523382306098938,
12.284387588500977,
-7.101208686828613,
0.35093188285827637,
-2.5488524436950684,
-0.06836732476949692,
4.690563678741455,
-0.6301002502441406,
-0.012716745026409626,
-3.518601417541504,
-6.4565324783325195,
2.531750440597534,
... |
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H... | [
-2.1618878841400146,
-3.2795839309692383,
0.8573960065841675,
-2.059765100479126,
-2.308037042617798,
-0.2895500063896179,
-1.4270960092544556,
-2.5359199047088623,
-1.3087739944458008,
-2.729720115661621,
-1.1525330543518066,
-0.09552299976348877,
-3.0543789863586426,
-0.939657986164093,
... | [
-660686.0625
] | [
3.867828130722046,
-1.1870875358581543,
-2.646136999130249,
-5.2830400466918945,
-5.42173957824707,
8.998891830444336,
4.324512481689453,
-3.4279346466064453,
-6.227510929107666,
-6.746208190917969,
7.207695484161377,
0.17418880760669708,
0.7876282334327698,
-3.0181219577789307,
0.260311... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:13])([H:14])[C:15]([H:43])([H:44])[N:16]([H:42])[C:17](=[O:18])[C:19]([H:40])([H:41])[N:20]2[C:21]([C:22]([C:25]([C:31]([C:32]2([H:33])[H:34])([H:35])[H:36])([H:37])[C:26](=[O:27])[N:28]([H:29])[H:30])([H:23])[H:24])([H:38])[H:39])[H:45])[H:46])[O:3][C:1]([H:2])([H:47... | [
-4.831750869750977,
-3.703907012939453,
0.5990239977836609,
-5.855974197387695,
-3.3369109630584717,
0.4762130081653595,
-3.944390058517456,
-3.066303014755249,
-0.28636300563812256,
-3.795022964477539,
-1.7147190570831299,
-0.1983499974012375,
-4.443371772766113,
-0.8960859775543213,
0.... | [
-660653.125
] | [
-3.311567783355713,
-2.2112810611724854,
3.429694414138794,
0.9536373019218445,
-0.10614877194166183,
0.39400920271873474,
4.441781997680664,
4.736100673675537,
-4.461892604827881,
2.095625638961792,
2.4344894886016846,
-1.4406658411026,
-1.934967041015625,
-8.511956214904785,
1.31642735... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-3.2825820446014404,
-1.5021100044250488,
-2.4618470668792725,
-4.042080879211426,
-1.546442985534668,
-1.1426010131835938,
-3.924109935760498,
-2.5294039249420166,
-0.6750929951667786,
-5.102161884307861,
-1.3307750225067139,
-1.2930049896240234,
-3.5884339809417725,
-0.5435050129890442,
... | [
-660660.125
] | [
-2.3981997966766357,
2.156261444091797,
9.095953941345215,
0.5538139939308167,
-9.642156600952148,
-7.494937896728516,
-2.532597064971924,
3.7158663272857666,
-1.4173762798309326,
2.6452903747558594,
-0.9908210635185242,
1.1559051275253296,
3.953702926635742,
6.019792079925537,
3.7013921... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-3.921452045440674,
-3.5541040897369385,
-0.41884100437164307,
-4.737874984741211,
-2.7349019050598145,
0.5709779858589172,
-4.826257228851318,
-3.2495250701904297,
1.530372977256775,
-5.733170986175537,
-2.5343708992004395,
0.1616629958152771,
-4.103981971740723,
-1.4957339763641357,
0.... | [
-660664
] | [
-2.451245069503784,
7.915149211883545,
5.223554611206055,
-5.287384033203125,
-9.24189281463623,
-6.683393955230713,
-0.5005374550819397,
1.9305830001831055,
-2.46062970161438,
2.9863598346710205,
-1.2463725805282593,
3.443267345428467,
4.486684322357178,
6.838500499725342,
0.15189893543... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:13])([H:14])[C:15]([H:43])([H:44])[N:16]([H:42])[C:17](=[O:18])[C:19]([H:40])([H:41])[N:20]2[C:21]([C:22]([C:25]([C:31]([C:32]2([H:33])[H:34])([H:35])[H:36])([H:37])[C:26](=[O:27])[N:28]([H:29])[H:30])([H:23])[H:24])([H:38])[H:39])[H:45])[H:46])[O:3][C:1]([H:2])([H:47... | [
-1.667394995689392,
-3.987947940826416,
-0.8112120032310486,
-2.427288055419922,
-4.56072998046875,
-0.5460619926452637,
-0.825082004070282,
-3.562731981277466,
0.2281389981508255,
0.2358970046043396,
-2.9906580448150635,
0.07887700200080872,
0.7105690240859985,
-2.6741490364074707,
-1.2... | [
-660042.5
] | [
153.03302001953125,
-39.59104919433594,
-60.37068557739258,
-75.89807891845703,
-51.789024353027344,
49.68050765991211,
-215.82496643066406,
-119.45113372802734,
38.25698471069336,
75.53990936279297,
37.98347473144531,
-112.82656860351562,
177.49143981933594,
82.13314056396484,
328.50320... |
[H+:25].[H:24][C:23]1=[C-:22][C:21](=[C:20]([C:19](=[C:18]1[N:17]([H:32])[C:15](=[O:16])[C:14]([H:33])([H:34])[C:13]([H:35])([H:36])[N:12]2[C:37]([C:38]([N:8]([C:9]([C:11]2([H:43])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:39])[H:40])([H:41])[H:42])[H:31])[H:30])[C:26]([H... | [
0.15276899933815002,
3.0437939167022705,
-1.1183199882507324,
1.3776299953460693,
3.5159859657287598,
-0.2967199981212616,
1.030495047569275,
4.392330169677734,
0.36350300908088684,
2.1195030212402344,
3.8705480098724365,
-0.9115830063819885,
1.7098259925842285,
2.2860820293426514,
0.385... | [
-660102.0625
] | [
64.43059539794922,
-61.97490310668945,
-49.125980377197266,
-94.52021789550781,
-19.91853141784668,
25.090801239013672,
19.55706787109375,
-41.41938400268555,
-2.352667808532715,
44.94672775268555,
8.82178783416748,
-30.143762588500977,
-242.53456115722656,
165.7274932861328,
131.2308197... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N+:6](=[C:40]([H:45])[H:46])[C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:25])[H:26])[H:27].[H:42][C-:4... | [
-2.5862679481506348,
-2.6835319995880127,
-1.7772059440612793,
-2.5795838832855225,
-3.554003953933716,
-1.2090630531311035,
-2.783720016479492,
-2.888593912124634,
-2.889374017715454,
-1.5356899499893188,
-2.4213740825653076,
-1.9204740524291992,
-3.4937169551849365,
-1.712514042854309,
... | [
-660124.4375
] | [
98.01372528076172,
-71.6346664428711,
-122.60155487060547,
-11.952876091003418,
-37.126625061035156,
21.38719940185547,
-0.35270586609840393,
-17.602113723754883,
28.122081756591797,
-0.17567938566207886,
16.46485710144043,
15.238336563110352,
2.2348647117614746,
120.0145034790039,
142.1... |
[H:44][C@@:14]1([C:11]([C:8]([C:7]([N:6]1[C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])([H:45])[H:46])([H:9])[H:10])([H:12])[H:13])[C:15]([H:42])([H:43])[N:16]([H:41])[C:17](=[O:18])[C:19]2=[C:20]([C:21]3=[C:22]([C:27]([C:28]([C:29]([C:30]3([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[N:23]([C:24]2=[O:25... | [
-4.597537994384766,
-1.8166899681091309,
-1.7260559797286987,
-5.391569137573242,
-1.623837947845459,
-1.0082299709320068,
-4.688333034515381,
-2.844572067260742,
-2.067168951034546,
-4.737253189086914,
-1.156972050666809,
-2.5798470973968506,
-3.2160940170288086,
-1.6038269996643066,
-1... | [
-660677.5625
] | [
6.990670204162598,
2.7491517066955566,
3.652881383895874,
-2.8240137100219727,
0.0801294818520546,
0.8113150596618652,
-1.7430917024612427,
-2.7282872200012207,
-1.602921724319458,
-1.4242362976074219,
1.2423313856124878,
-2.6154894828796387,
-2.761819839477539,
-3.86091947555542,
-2.319... |
[H+:38].[H:22][c:19]1[c:20]([c:15]([c:16]([c:17]([c:18]1[H:23])[O:24][C:25]([H:26])([H:27])[H:28])[H:29])[N:14]([H:30])[C:12](=[O:13])[N:11]2[C-:31]([C:32]([C:34]([C@:10]2([H:40])[C:8](=[O:9])[N:7]([H:41])[C:6]([H:42])([H:43])[C:3]([H:4])([H:5])[C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:48])([H:35])[H:36])([H:33])[H:... | [
-0.7711560130119324,
-3.8038759231567383,
0.23698000609874725,
-0.9791949987411499,
-2.7086520195007324,
1.1515159606933594,
-2.4659690856933594,
-2.463779926300049,
1.432945966720581,
-2.94624400138855,
-3.5184810161590576,
1.8606950044631958,
-2.7322490215301514,
-1.9433189630508423,
2... | [
-660242.125
] | [
76.73027038574219,
-95.02076721191406,
-53.37809753417969,
-78.00269317626953,
49.95783233642578,
5.559902191162109,
8.202902793884277,
-366.2914733886719,
-240.71156311035156,
33.94395446777344,
42.89191818237305,
-9.59489917755127,
-93.98683166503906,
252.1444549560547,
276.23229980468... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-7.076134204864502,
-1.8624900579452515,
0.6702679991722107,
-6.40348482131958,
-0.9670609831809998,
-0.3528499901294708,
-6.297842025756836,
-1.4725680351257324,
-1.3196940422058105,
-6.974709987640381,
-0.04572499915957451,
-0.5147629976272583,
-5.105740070343018,
-0.6246970295906067,
... | [
-660659
] | [
8.268439292907715,
6.0912604331970215,
-3.6983802318573,
-11.312017440795898,
-2.0851869583129883,
-6.531826972961426,
-0.7136567234992981,
2.853135108947754,
3.1524317264556885,
2.3505663871765137,
-3.3912549018859863,
-0.5500869750976562,
4.457832336425781,
-1.41181480884552,
6.5673804... |
[H:22][c:19]1[c:20]([c:15]([c:16]([c:17]([c:18]1[H:23])[O:24][C:25]([H:26])([H:27])[H:28])[H:29])[N:14]([H:30])[C:12](=[O:13])[N:11]2[C@@:10]([C:34]([C:32]([C:31]2([H:38])[H:39])([H:33])[H:37])([H:35])[H:36])([H:40])[C:8](=[O:9])[N:7]([H:41])[C:6]([H:42])([H:43])[C:3]([H:4])([H:5])[C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-0.2229049950838089,
-3.7654170989990234,
0.14802899956703186,
1.1528409719467163,
-3.20426607131958,
0.4876829981803894,
1.935312032699585,
-2.8369638919830322,
-0.7721089720726013,
2.112330913543701,
-3.7369799613952637,
-1.3645459413528442,
1.3462469577789307,
-2.1494970321655273,
-1.... | [
-660663.375
] | [
4.093047618865967,
1.2017122507095337,
3.6192076206207275,
-2.6319403648376465,
-0.5062874555587769,
-7.871701717376709,
5.35258150100708,
0.839281439781189,
8.312494277954102,
-0.7841691970825195,
-0.851067304611206,
-1.9022467136383057,
-0.4527227580547333,
0.5188915729522705,
-2.36892... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
-4.5980048179626465,
-0.8193960189819336,
-2.2258989810943604,
-4.286657810211182,
-0.8901939988136292,
-3.379204034805298,
-4.2019829750061035,
-1.6655399799346924,
-1.8680360317230225,
-5.665195941925049,
-0.7260230183601379,
-2.2077479362487793,
-3.862154960632324,
0.18257099390029907,
... | [
-660177.3125
] | [
-87.25909423828125,
-106.59646606445312,
-184.71681213378906,
-26.715919494628906,
-5.726353645324707,
37.6751594543457,
13.200334548950195,
-83.8989028930664,
36.13454055786133,
-11.245634078979492,
-1.6607862710952759,
7.615546703338623,
133.71060180664062,
169.24899291992188,
186.8007... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[N:25]([H:37])[C:23](=[O:24])[N:22]2[C:38]([C:39]([C:42]([N:17]([C:18]([C:21]2([H:47])[H:48])([H:19])[H:20])[C:15](=[O:16])[O:14][C:5]([C:1]([H:2])([H:3])[H:4])([C:6]([H:7])([H:8])[H:9])[C:10]([H:11])([H:12])[H:13])([H:43])[H:44])([H:40])[H:41])([H:45])[H:46... | [
5.119408130645752,
0.7035629749298096,
-1.3537830114364624,
5.059275150299072,
-0.3666670024394989,
-1.5305180549621582,
6.124852180480957,
1.0442949533462524,
-1.5837719440460205,
4.416170120239258,
1.2113009691238403,
-2.0113799571990967,
4.792105197906494,
1.0125340223312378,
0.107267... | [
-660673.75
] | [
-4.623599052429199,
-2.5435991287231445,
5.3738694190979,
0.9805921912193298,
-0.12508277595043182,
-1.2417597770690918,
2.55399751663208,
2.00461745262146,
-0.6240596771240234,
-1.003057599067688,
1.9391162395477295,
-1.8492025136947632,
15.28669548034668,
3.3409712314605713,
-4.0351710... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
-6.370100975036621,
3.162379026412964,
0.26619699597358704,
-7.318258762359619,
3.43817400932312,
0.16264699399471283,
-6.24675989151001,
1.849979043006897,
0.066211998462677,
-5.1448187828063965,
1.0893160104751587,
0.06055299937725067,
-5.2166900634765625,
-0.44757699966430664,
-0.1565... | [
-660235.9375
] | [
123.82881927490234,
2.376476764678955,
-60.15956497192383,
-91.64784240722656,
26.276615142822266,
-1.2724262475967407,
-90.22516632080078,
-131.41622924804688,
4.8501787185668945,
-52.42939376831055,
-48.82693862915039,
-30.003087997436523,
84.5589599609375,
277.1715087890625,
25.100317... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C-:11]=[O:12])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:48])[H:43])[H:42].[H:37][C:19]1=[N+:20]([C:28]([C:29]([C:32]1([H:33])[H:34])([H:30])[H:31])([H:35])[H:36])[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25].[H:17][C:16](=[N+:15]([H:38])[C-:13... | [
-4.932662010192871,
-2.4458539485931396,
-1.291864037513733,
-4.576084136962891,
-2.1918349266052246,
0.10081800073385239,
-3.4830799102783203,
-1.2155070304870605,
0.29412999749183655,
-3.7286601066589355,
-0.0005859999801032245,
0.05395200103521347,
-4.945282936096191,
0.5069640278816223... | [
-660317.125
] | [
68.01158905029297,
-87.87562561035156,
-72.6297378540039,
-90.59532165527344,
2.1113839149475098,
68.82850646972656,
-23.42276954650879,
-171.4214630126953,
25.641263961791992,
-71.68501281738281,
69.81102752685547,
-51.6152229309082,
-68.55929565429688,
82.6075668334961,
33.591907501220... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
5.386776924133301,
2.7620139122009277,
1.3215149641036987,
3.990962028503418,
2.889920949935913,
0.7262309789657593,
4.0532732009887695,
3.3031649589538574,
-0.2860009968280792,
3.353516101837158,
3.52243709564209,
1.3482439517974854,
3.3224000930786133,
1.634552001953125,
0.675067007541... | [
-660657.3125
] | [
-8.645812034606934,
-3.3089232444763184,
-3.6342296600341797,
8.266372680664062,
9.159344673156738,
-2.4578216075897217,
-1.8565819263458252,
-0.2617415487766266,
4.481936454772949,
1.2233997583389282,
-1.5224673748016357,
-2.394096851348877,
-3.3322887420654297,
-7.326936721801758,
-0.6... |
[H+:29].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C-:25]([H:26])[H:37])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:47])[H:48])[H:10].[H:30][C:28](=[C:27]([H:36])[C:32]([H:33])([H:34... | [
-5.856660842895508,
-3.4167640209198,
0.17205999791622162,
-5.375885009765625,
-3.72810697555542,
-0.8985990285873413,
-5.826321125030518,
-1.927374005317688,
0.1776839941740036,
-4.781492233276367,
-1.3241310119628906,
0.07058499753475189,
-3.5470380783081055,
-1.998885989189148,
-0.274... | [
-660199.25
] | [
79.22166442871094,
-11.070871353149414,
-62.983238220214844,
-28.731149673461914,
15.236316680908203,
54.93447494506836,
-195.6029052734375,
-165.74203491210938,
41.99222183227539,
125.46820068359375,
73.0570297241211,
-44.50307083129883,
-41.29176712036133,
160.08229064941406,
46.351974... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
-5.8184051513671875,
-1.5799529552459717,
0.9868500232696533,
-5.722469806671143,
-0.719946026802063,
1.6428430080413818,
-6.873607158660889,
-1.8107659816741943,
0.8631029725074768,
-5.325683116912842,
-2.431734085083008,
1.4458529949188232,
-5.2105817794799805,
-1.2394059896469116,
-0.... | [
-660623.8125
] | [
2.3451247215270996,
1.4687591791152954,
-4.044427871704102,
-0.6155478358268738,
0.480162650346756,
1.4173893928527832,
-3.0905330181121826,
-1.3564026355743408,
0.7069035172462463,
0.5668319463729858,
-2.7266945838928223,
1.2414134740829468,
-5.2337493896484375,
3.8177342414855957,
4.00... |
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H... | [
-3.708338975906372,
-3.411318063735962,
0.9104470014572144,
-3.1658968925476074,
-2.267585039138794,
0.0833439975976944,
-2.6875550746917725,
-2.397588014602661,
-1.0243990421295166,
-3.2778921127319336,
-1.0564939975738525,
0.6782119870185852,
-3.5679171085357666,
-0.9838979840278625,
1... | [
-660686
] | [
2.0548653602600098,
-1.9743067026138306,
-5.535447120666504,
-6.455187797546387,
-4.5221638679504395,
9.341166496276855,
4.186920642852783,
-3.5420806407928467,
-8.489545822143555,
0.14372269809246063,
8.27906608581543,
3.629591941833496,
-0.7291305065155029,
-2.5021142959594727,
-1.0083... |
[H:11][C:8]1=[C:9]([C:4](=[O+:3][C:1]([H:2])([H:47])[H:48])[C:5](=[C:6]([C:7]1=[N:12][C:13](=[C:15]([H:16])[H:44])[O-:14])[H:45])[H:46])[H:10].[H:36][C-:27]([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35].[H:42][C:41](=[C:17]([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C+:25]([H:2... | [
-6.131115913391113,
-3.0506579875946045,
0.44854098558425903,
-6.904374122619629,
-3.5480079650878906,
-0.06454099714756012,
-5.646967887878418,
-1.9748389720916748,
-0.5931910276412964,
-4.672821044921875,
-1.3133690357208252,
-0.30914899706840515,
-3.9155380725860596,
-1.5606869459152222... | [
-660216.75
] | [
103.57246398925781,
-53.795494079589844,
-137.4139862060547,
-28.24808120727539,
-1.2462208271026611,
-9.468486785888672,
-205.95201110839844,
-170.31362915039062,
9.822473526000977,
73.46422576904297,
99.8511734008789,
-55.53737258911133,
86.0782699584961,
10.530982971191406,
140.217987... |
[H:44][c:4]1[c:5]([c:6]([c:7]([c:2]([c:3]1[H:45])[C:1]([H:46])([H:47])[H:48])[N:8]([H:38])[C:9](=[O:10])[C:11](=[O:12])[N:13]([H:14])[C:15]([H:36])([H:37])[C:16]([H:34])([H:35])[C:17]([H:32])([H:33])[N:18]2[C:24]([C:23]([O:22][C:20]([C:19]2([H:30])[H:31])([H:21])[H:29])([H:27])[H:28])([H:25])[H:26])[C:39]([H:40])([H:41... | [
-4.343599796295166,
-1.599079966545105,
1.3320469856262207,
-4.537777900695801,
-0.23635399341583252,
0.7489879727363586,
-5.651382923126221,
0.5218369960784912,
1.0891510248184204,
-5.87200403213501,
1.7622319459915161,
0.52292799949646,
-4.979037761688232,
2.2659618854522705,
-0.406428... | [
-660652.25
] | [
1.4164537191390991,
-0.25160038471221924,
3.332498550415039,
1.8266031742095947,
-0.3687441051006317,
-1.375687599182129,
0.5129968523979187,
1.494140386581421,
-0.6685457229614258,
-0.8392174243927002,
0.4238705337047577,
0.35362014174461365,
-0.21986426413059235,
-1.282865047454834,
0.... |
[H+:12].[H+:38].[H:11][C:8]1=[C:9]([C:4](=[C:5]([C:6](=[C-:7]1)[N:13]([H:45])[C:14](=[O:15])[N:16]2[C@@:22]([C:20]([C:18]([C:17]2([H:43])[H:44])([H:19])[H:42])([H:21])[H:41])([H:23])[C:24](=[O:25])[N:26]([H:27])[C:28]([H:29])([H:30])[C@@:31]([H:40])([C-:36]([H:37])[H:39])[C:32]([H:33])([H:34])[H:35])[H:46])[O:3][C:1]([... | [
-5.5746049880981445,
-2.368601083755493,
0.48697999119758606,
-5.421328067779541,
-3.408720016479492,
0.7469540238380432,
-4.149435043334961,
-1.7899080514907837,
0.43947699666023254,
-4.01487922668457,
-0.6274279952049255,
0.061404999345541,
-2.7155590057373047,
-0.3621770143508911,
0.0... | [
-660294.5
] | [
149.44003295898438,
-88.45992279052734,
-149.1918487548828,
4.9442925453186035,
-0.34772542119026184,
10.599384307861328,
-130.15313720703125,
-185.8722381591797,
63.27971267700195,
-69.05227661132812,
131.4346466064453,
-78.1772689819336,
106.57086944580078,
81.62246704101562,
40.417457... |
[H:22][c:19]1[c:20]([c:15]([c:16]([c:17]([c:18]1[H:23])[O:24][C:25]([H:26])([H:27])[H:28])[H:29])[N:14]([H:30])[C:12](=[O:13])[N:11]2[C@@:10]([C:34]([C:32]([C:31]2([H:38])[H:39])([H:33])[H:37])([H:35])[H:36])([H:40])[C:8](=[O:9])[N:7]([H:41])[C:6]([H:42])([H:43])[C:3]([H:4])([H:5])[C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
2.045701026916504,
3.4516429901123047,
-1.337285041809082,
0.6525999903678894,
3.8379740715026855,
-0.8545209765434265,
-0.10724999755620956,
2.6199591159820557,
-0.3405509889125824,
-0.21351000666618347,
1.8883030414581299,
-1.145259976387024,
0.46799999475479126,
2.1470611095428467,
0.... | [
-660661.25
] | [
-4.203284740447998,
4.273024082183838,
0.5999258160591125,
1.48171067237854,
-7.218617916107178,
0.2667030096054077,
-4.216473579406738,
9.119067192077637,
0.9180152416229248,
0.16710709035396576,
-2.3721911907196045,
0.017773086205124855,
1.076406478881836,
-1.8488562107086182,
-0.10238... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
6.584029197692871,
0.8091639876365662,
1.2388919591903687,
7.390387058258057,
1.5280870199203491,
1.3562870025634766,
5.958434104919434,
0.8419169783592224,
2.127810001373291,
7.020439147949219,
-0.18338599801063538,
1.1558489799499512,
5.764427185058594,
1.1609909534454346,
0.0012519999... | [
-660621.25
] | [
-2.4544456005096436,
0.5591264963150024,
-6.413072109222412,
2.9507460594177246,
0.689052164554596,
1.0159296989440918,
-1.02568781375885,
-0.0014229852240532637,
2.3064539432525635,
2.1133406162261963,
-2.7776849269866943,
1.524932622909546,
1.705682635307312,
5.356171131134033,
5.86393... |
[H+:41].[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C-:8]([C:6]([N:5]([C:35]([C:34]2([H:38])[H:39])([H:36])[H:37])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:7])[H:4... | [
-7.163272857666016,
-2.7511649131774902,
-0.21987700462341309,
-7.711145877838135,
-1.8903679847717285,
-0.25108999013900757,
-5.662970066070557,
-2.32305908203125,
0.18706299364566803,
-5.127953052520752,
-1.3209810256958008,
-0.6262360215187073,
-3.786202907562256,
-1.2254849672317505,
... | [
-660201.8125
] | [
68.73564910888672,
-80.24313354492188,
-37.81594467163086,
-54.57451629638672,
40.73566818237305,
5.184490203857422,
-145.802978515625,
-53.159271240234375,
54.1719856262207,
-32.18546676635742,
13.297138214111328,
-24.831226348876953,
3.178760528564453,
20.33968734741211,
222.4596710205... |
[H+:27].[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C-:25]([H:26])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:3... | [
-6.60561990737915,
-2.9301040172576904,
-0.6962149739265442,
-5.473018169403076,
-3.226339101791382,
-0.585506021976471,
-6.776711940765381,
-1.4085839986801147,
-0.3600679934024811,
-5.977207183837891,
-0.49066999554634094,
-1.0398060083389282,
-5.041224956512451,
-0.06292600184679031,
... | [
-660264.5625
] | [
64.19478607177734,
-34.35956954956055,
-36.05884552001953,
-45.2570915222168,
6.365931034088135,
5.945569038391113,
-110.76268768310547,
-151.72500610351562,
19.132837295532227,
-72.25117492675781,
7.413525581359863,
-30.76382064819336,
60.55617904663086,
177.22781372070312,
96.674148559... |
[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:45])[N:14]([H:44])[C:15](=[O:16])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:42])([H:43])[C:22]([H:40])([H:41])[C:23]([H:38])([H:39])[N:24]2[C:30]([C:29]([O:28][C:26]([C:25]2([H:36])[H:37])([H:27])[H:35])([H:33])[H:34])([H:31])[H:32])[H:13])[C:9]([H:10]... | [
-7.300267219543457,
-1.9334110021591187,
-0.33476001024246216,
-6.250197887420654,
-0.870648980140686,
-0.21247899532318115,
-4.903801918029785,
-1.1944149732589722,
-0.21382799744606018,
-3.9389851093292236,
-0.19776099920272827,
-0.09381800144910812,
-4.3231000900268555,
1.13177597522735... | [
-660653.5625
] | [
0.06942745298147202,
0.28957632184028625,
0.4638291597366333,
1.880063533782959,
1.6393145322799683,
-0.18829059600830078,
1.379643440246582,
2.1373724937438965,
0.17144125699996948,
-7.871560573577881,
7.710907936096191,
0.49903973937034607,
2.9620683193206787,
0.8458935618400574,
0.175... |
[H:11][c:8]1[c:7]([c:6]([c:5]([c:4]([c:9]1[H:10])[O:3][C:1]([H:2])([H:47])[H:48])[H:46])[N:13]([H:45])[C:14](=[O:15])[N:16]2[C@@:22]([C:20]([C:18]([C:17]2([H:43])[H:44])([H:19])[H:42])([H:21])[H:41])([H:23])[C:24](=[O:25])[N:26]([H:27])[C:28]([H:29])([H:30])[C:31]([H:40])([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:... | [
-4.302114963531494,
-1.8489110469818115,
-1.4544860124588013,
-3.5100479125976562,
-2.3706960678100586,
-0.9068329930305481,
-4.9272141456604,
-0.87391597032547,
-0.656063973903656,
-4.177962779998779,
0.15351299941539764,
-0.17197400331497192,
-2.8197720050811768,
0.31633201241493225,
-... | [
-660662.25
] | [
2.4100863933563232,
-3.7698307037353516,
-3.3528640270233154,
-0.20714277029037476,
0.6899687647819519,
-0.4557323753833771,
-1.639479398727417,
6.957017421722412,
4.752688884735107,
0.0251026451587677,
3.760352373123169,
2.995131254196167,
-2.579599618911743,
-1.515960693359375,
-4.9781... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C:27]([H:28])([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:3... | [
5.114326000213623,
3.2389519214630127,
0.28654199838638306,
4.211090087890625,
2.052985906600952,
0.12601299583911896,
4.672403812408447,
0.7584729790687561,
0.3026120066642761,
3.825368881225586,
-0.3232310116291046,
0.14730800688266754,
2.489856004714966,
-0.1320360004901886,
-0.186015... | [
-660665.875
] | [
-1.2454689741134644,
0.0830940380692482,
-0.22632580995559692,
1.6052850484848022,
-0.8535681962966919,
0.6712399125099182,
-2.807450294494629,
4.969963550567627,
-1.0418695211410522,
-0.1261405199766159,
-4.895785331726074,
0.04391332343220711,
10.443107604980469,
5.443743705749512,
3.5... |
[H+:42].[H:43]/[C-:41]=[N+:12](\[c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:45])[H:46])[O:3][C:1]([H:2])([H:47])[H:48])[H:10])[H:11])/[C:13](=[O:14])[C:15]([H:16])([H:44])[C-:17]([H:40])/[N+:18](=[C:19](/[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:3... | [
5.718222141265869,
3.1872661113739014,
0.5781790018081665,
5.042448043823242,
3.7565219402313232,
0.9987120032310486,
5.296232223510742,
2.5048298835754395,
-0.5799599885940552,
4.263570785522461,
1.4274009466171265,
-0.2756330072879791,
3.7373859882354736,
0.5436030030250549,
-1.4762459... | [
-660173.25
] | [
127.51490783691406,
-94.989013671875,
-58.27598571777344,
-81.95816802978516,
64.90336608886719,
53.665992736816406,
-85.35643768310547,
-84.38248443603516,
14.774412155151367,
13.378122329711914,
-0.15560106933116913,
-82.45166015625,
-7.4663987159729,
41.69626235961914,
171.90042114257... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C:27]([H:28])([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:3... | [
4.9515461921691895,
0.20088499784469604,
0.19176800549030304,
3.548682928085327,
0.7252349853515625,
0.24592599272727966,
2.7526330947875977,
0.5524299740791321,
1.3665800094604492,
1.4526209831237793,
1.0230510234832764,
1.3920940160751343,
0.9226850271224976,
1.673429012298584,
0.28710... | [
-660660.875
] | [
-0.41092729568481445,
0.45055508613586426,
-1.066292643547058,
0.010890580713748932,
-1.017000436782837,
1.9584035873413086,
2.3558835983276367,
1.5261991024017334,
-4.776142120361328,
-3.8893685340881348,
1.498670220375061,
2.300814151763916,
8.411433219909668,
-4.032480716705322,
3.419... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N:15]([H:16])[N:17]([H:39])[C:18](=[O:19])[N:20]([H:21])[C:22]2([C:27]([C:26]([C:25]([C:24]([C:23]2([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])[H:38])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47... | [
5.897211074829102,
2.807823896408081,
0.7937290072441101,
4.554257869720459,
3.087239980697632,
0.12414400279521942,
4.2299089431762695,
2.1322081089019775,
-0.8653630018234253,
3.7522530555725098,
0.911765992641449,
-0.5007979869842529,
3.481313943862915,
0.49714401364326477,
0.79820799... | [
-660647
] | [
-7.92672872543335,
-1.614689826965332,
-5.533821105957031,
5.335782051086426,
5.762276649475098,
7.292444705963135,
-1.3631618022918701,
-5.3055267333984375,
-4.279551029205322,
-1.679051399230957,
-4.489830493927002,
-1.3728190660476685,
2.1950910091400146,
8.998213768005371,
-0.5220410... |
[H+:41].[H:40][C-:12]=[C:7]=[C:6]([H:42])/[C:5](=[C:4](\[C:9](=[C-:8]\[H:11])\[H:10])/[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:48])/[H:43].[H:32][C:25]1([C:26]([C:27]([C:22]([C:23]([C:24]1([H:34])[H:35])([H:36])[H:37])([H:38])[N:20]([H:21])[C:18](=[O:19])[N:17]([H:39])[N+:15](=[C:13]=[O:14])[H:16])([H:28])[H:2... | [
-7.577037811279297,
-1.4447189569473267,
0.9254710078239441,
-6.09782600402832,
-0.8929539918899536,
1.1554629802703857,
-5.549856185913086,
-0.27955299615859985,
-0.06981299817562103,
-4.423066139221191,
0.16608299314975739,
-0.05037099868059158,
-3.992985963821411,
0.5186669826507568,
... | [
-660194.375
] | [
92.23570251464844,
-96.9310302734375,
-62.417449951171875,
-90.56504821777344,
24.185012817382812,
16.27889060974121,
-223.24990844726562,
-127.93606567382812,
36.273075103759766,
85.2691650390625,
28.279193878173828,
-93.35104370117188,
54.458351135253906,
32.90106964111328,
106.8384170... |
[H+:36].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C-:27]([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:... | [
-4.880889892578125,
-1.744271993637085,
-0.7402240037918091,
-4.597097873687744,
-1.1695970296859741,
-1.7372729778289795,
-3.932771921157837,
-1.2487410306930542,
0.19890500605106354,
-2.685547113418579,
-1.5028059482574463,
0.04058599844574928,
-1.9315110445022583,
-1.242920994758606,
... | [
-660214.8125
] | [
152.7667694091797,
-42.02244186401367,
-102.28901672363281,
-31.7150821685791,
-26.771345138549805,
38.662193298339844,
-131.9536590576172,
-0.2210441529750824,
21.53571319580078,
-54.67406463623047,
-52.64944076538086,
-148.92611694335938,
-9.49265193939209,
103.22068786621094,
260.8150... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
7.142453193664551,
2.5352818965911865,
-0.37689000368118286,
8.21827507019043,
2.662437915802002,
-0.2668989896774292,
6.8760151863098145,
1.2058919668197632,
-0.005028000101447105,
5.58664083480835,
0.7654719948768616,
-0.04566299915313721,
4.491885185241699,
1.5286840200424194,
-0.4291... | [
-660658.5625
] | [
0.7022159695625305,
4.387957572937012,
-1.2530049085617065,
-1.8606444597244263,
1.0324290990829468,
-0.580204427242279,
-2.284834146499634,
-6.764019012451172,
1.7046817541122437,
-2.919147491455078,
-2.165266513824463,
-0.06772342324256897,
8.955092430114746,
3.240065097808838,
0.53100... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
-7.293344020843506,
-1.3527549505233765,
-0.4315670132637024,
-7.598941802978516,
-0.6208599805831909,
0.323199987411499,
-6.052648067474365,
-1.9349050521850586,
-0.114267997443676,
-4.9592719078063965,
-1.1270649433135986,
-0.028756000101566315,
-3.7576730251312256,
-1.758754014968872,
... | [
-660661.6875
] | [
-4.245855808258057,
2.0920135974884033,
-1.058406949043274,
0.37556493282318115,
-0.32235240936279297,
-0.8765506148338318,
6.9403862953186035,
-2.0882818698883057,
1.454468846321106,
4.247584819793701,
0.023265808820724487,
0.6335106492042542,
-6.3518218994140625,
0.0763336718082428,
-0... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:13])([H:14])[C:15]([H:43])([H:44])[N:16]([H:42])[C:17](=[O:18])[C:19]([H:40])([H:41])[N:20]2[C:21]([C:22]([C:25]([C:31]([C:32]2([H:33])[H:34])([H:35])[H:36])([H:37])[C:26](=[O:27])[N:28]([H:29])[H:30])([H:23])[H:24])([H:38])[H:39])[H:45])[H:46])[O:3][C:1]([H:2])([H:47... | [
3.622009038925171,
3.7201600074768066,
0.18661999702453613,
4.190280914306641,
4.487881183624268,
0.7094740271568298,
4.254411220550537,
2.5028610229492188,
0.49275699257850647,
3.7387430667877197,
1.3522419929504395,
-0.025801999494433403,
2.6371469497680664,
1.2804230451583862,
-0.8687... | [
-660655.0625
] | [
-2.2527754306793213,
4.222224712371826,
-1.379496455192566,
-1.6844991445541382,
-0.37670570611953735,
-1.299484372138977,
2.5565009117126465,
-7.431097984313965,
0.9024631977081299,
0.6735463738441467,
-3.0378196239471436,
0.20817799866199493,
1.1709401607513428,
9.181130409240723,
2.66... |
[H:25][c:22]1[c:23]([c:18]([c:19]([c:20]([c:21]1[C:26]([H:27])([H:28])[H:29])[H:30])[H:31])[N:17]([H:32])[C:15](=[O:16])[C:14]([H:33])([H:34])[C-:13]([H:35])[H:36])[H:24].[H:41][C:37](=[N:12][C:11]([H:43])([H:44])[C:9]([H:10])([H:45])[N+:8](=[C:38]([H:39])[H:40])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47]... | [
-7.922216892242432,
-1.8673820495605469,
-0.4058249890804291,
-7.166818141937256,
-0.531548023223877,
-0.7506769895553589,
-7.803584098815918,
0.3925609886646271,
-0.4433920085430145,
-7.053324222564697,
-0.4104450047016144,
-1.839447021484375,
-6.06885290145874,
-0.6527529954910278,
-0.... | [
-660272.4375
] | [
75.03337097167969,
-41.8333625793457,
-67.78885650634766,
-219.96849060058594,
-13.086749076843262,
-71.81787109375,
20.874025344848633,
-33.77993392944336,
-4.783498764038086,
-7.027596473693848,
-4.619668006896973,
-0.4848312437534332,
196.5941162109375,
13.28439998626709,
117.72787475... |
[H+:28].[H:29][C:26]1=[C-:27][C:22](=[C:23]([C:24](=[C:25]1[H:30])[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([... | [
-5.821751117706299,
-2.5695440769195557,
-1.2335950136184692,
-5.860630035400391,
-2.1381680965423584,
0.12840600311756134,
-5.944240093231201,
-2.8985509872436523,
0.771664023399353,
-6.831569194793701,
-1.510043978691101,
0.21658100187778473,
-4.829692840576172,
-1.6113320589065552,
0.... | [
-660247.625
] | [
46.005462646484375,
-125.80306243896484,
-49.878902435302734,
-286.7469787597656,
-64.14689636230469,
-74.65814208984375,
-29.78135108947754,
-83.58563995361328,
51.95826721191406,
32.04294204711914,
-13.944680213928223,
7.838644504547119,
285.6693115234375,
215.6878662109375,
104.128906... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-7.471770763397217,
-0.8529559969902039,
1.1594289541244507,
-6.5869669914245605,
-1.764011025428772,
0.32033801078796387,
-6.925075054168701,
-1.7595380544662476,
-0.7209789752960205,
-6.59111213684082,
-2.7847580909729004,
0.7093369960784912,
-5.220252990722656,
-1.3608479499816895,
0.... | [
-660658.875
] | [
8.307887077331543,
-2.794057607650757,
-4.472203254699707,
-12.449650764465332,
0.25341469049453735,
-2.0176069736480713,
1.5280216932296753,
-2.1212961673736572,
3.9588825702667236,
0.256757527589798,
2.521714925765991,
-1.9321495294570923,
7.140395164489746,
4.044177532196045,
0.621263... |
[H+:36].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C-:27]([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:... | [
6.342441082000732,
3.221381902694702,
0.5600709915161133,
6.76193380355835,
2.7291340827941895,
1.402279019355774,
6.090210914611816,
2.3669700622558594,
-0.5284019708633423,
4.951976776123047,
1.3972150087356567,
-0.2626950144767761,
4.172110080718994,
1.2463129758834839,
0.780317008495... | [
-660211.375
] | [
163.5887451171875,
-102.12431335449219,
-68.94466400146484,
-3.50687837600708,
-17.228647232055664,
25.64394187927246,
-88.22024536132812,
-88.95366668701172,
13.984390258789062,
31.159711837768555,
6.450030326843262,
-70.7811279296875,
19.48892593383789,
103.82833099365234,
165.07759094... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
1.2362849712371826,
2.744149923324585,
0.7291529774665833,
0.17610399425029755,
2.947654962539673,
0.5969139933586121,
1.3963079452514648,
2.3531360626220703,
1.7316819429397583,
1.7745440006256104,
3.682647943496704,
0.6301239728927612,
1.6836999654769897,
1.7199560403823853,
-0.3168140... | [
-660618
] | [
2.211066484451294,
-4.316311359405518,
-5.254121780395508,
-2.3119845390319824,
1.5075069665908813,
0.08139001578092575,
-0.06073182448744774,
-0.3008534610271454,
2.8835740089416504,
0.7762609720230103,
2.718522071838379,
1.0075743198394775,
-5.2395477294921875,
3.598184108734131,
0.869... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])[C:13](=[O:14])[C:15](=[O:16])[N:17]([H:40])[C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C:24]([H:25])([H:26])[H:27])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-7.8968682289123535,
0.7129889726638794,
-0.8661540150642395,
-6.347379207611084,
0.9871330261230469,
-0.5821239948272705,
-5.685151100158691,
-0.15619300305843353,
-0.45876699686050415,
-4.466759204864502,
-0.29378899931907654,
-0.14350999891757965,
-3.912709951400757,
-1.7035119533538818... | [
-660236.4375
] | [
143.2274169921875,
-235.64511108398438,
-29.715497970581055,
-166.86756896972656,
-27.12372589111328,
137.34812927246094,
-88.66409301757812,
-92.49466705322266,
-1.1540729999542236,
61.29929733276367,
-45.267234802246094,
-22.7125244140625,
-27.43714141845703,
139.26197814941406,
30.436... |
[H:44][c:4]1[c:5]([c:6]([c:7]([c:2]([c:3]1[H:45])[C:1]([H:46])([H:47])[H:48])[N:8]([H:38])[C:9](=[O:10])[C:11](=[O:12])[N:13]([H:14])[C:15]([H:36])([H:37])[C:16]([H:34])([H:35])[C:17]([H:32])([H:33])[N:18]2[C:24]([C:23]([O:22][C:20]([C:19]2([H:30])[H:31])([H:21])[H:29])([H:27])[H:28])([H:25])[H:26])[C:39]([H:40])([H:41... | [
-3.795742988586426,
-0.37133198976516724,
2.7204771041870117,
-4.338367938995361,
-0.6809819936752319,
1.3124289512634277,
-5.463919162750244,
-1.377166986465454,
1.2134979963302612,
-6.151504993438721,
-1.7815779447555542,
-0.00872000027447939,
-5.647616863250732,
-1.3949049711227417,
-... | [
-660209.125
] | [
88.6015625,
-170.6622314453125,
-120.53402709960938,
-113.23698425292969,
-132.45021057128906,
481.576416015625,
-205.01913452148438,
-143.62115478515625,
-6.33882999420166,
-12.366416931152344,
-32.729122161865234,
23.412431716918945,
73.77484893798828,
51.22452926635742,
189.1374359130... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-3.635082960128784,
-2.6429409980773926,
-2.1502981185913086,
-4.040386199951172,
-2.768604040145874,
-0.6884120106697083,
-3.8037068843841553,
-3.760662078857422,
-0.29732799530029297,
-5.110783100128174,
-2.5684010982513428,
-0.5761839747428894,
-3.309920072555542,
-1.8668949604034424,
... | [
-660662.875
] | [
-0.3365585505962372,
2.4934768676757812,
9.49140453338623,
-7.464727878570557,
-4.154010772705078,
-9.034956932067871,
-1.2735848426818848,
2.847302198410034,
-0.4437532126903534,
3.9914166927337646,
-2.442108392715454,
0.8293703198432922,
4.37932825088501,
5.825582981109619,
2.970003843... |
[H+:28].[H:46][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[H:45])[C:12]([H:43])([H:44])[N:13]([H:42])[C:14](=[O:15])[C:16]2([C:32]([C:31]([N:19]([C:18]([C:17]2([H:39])[H:40])([H:37])[H:38])[C:20](=[O:21])[N:22]([C-:27]([H:29])[H:30])[C:23]([H:24])([H:25])[H:26])([H:35])[H:36])([H:33])[H:34])[H:41])[O:5][C:1]([H:2])([H:3])[H:... | [
1.6340789794921875,
2.484644889831543,
-1.3554110527038574,
2.370357036590576,
3.3141849040985107,
-1.1388109922409058,
0.709721028804779,
2.9037399291992188,
-1.575755000114441,
1.9939810037612915,
2.0538370609283447,
-2.4216370582580566,
1.5676850080490112,
1.3059149980545044,
-0.60182... | [
-660221.8125
] | [
85.18314361572266,
-27.027278900146484,
-95.11779022216797,
-13.321819305419922,
-28.741111755371094,
15.549139022827148,
-45.91629409790039,
6.332603454589844,
9.651330947875977,
-13.546786308288574,
33.56214141845703,
41.93345642089844,
-85.25419616699219,
60.6282844543457,
0.510510206... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:13])([H:14])[C:15]([H:43])([H:44])[N:16]([H:42])[C:17](=[O:18])[C:19]([H:40])([H:41])[N:20]2[C:21]([C:22]([C:25]([C:31]([C:32]2([H:33])[H:34])([H:35])[H:36])([H:37])[C:26](=[O:27])[N:28]([H:29])[H:30])([H:23])[H:24])([H:38])[H:39])[H:45])[H:46])[O:3][C:1]([H:2])([H:47... | [
-3.270164966583252,
-2.3461740016937256,
1.596101999282837,
-2.9731481075286865,
-1.5068720579147339,
2.233319044113159,
-2.7288858890533447,
-2.231429100036621,
0.3003680109977722,
-1.3681620359420776,
-2.3135108947753906,
0.14773499965667725,
-0.4536829888820648,
-2.3662619590759277,
1... | [
-660655.6875
] | [
-2.692627191543579,
0.1775636523962021,
6.418233871459961,
0.12407601624727249,
-0.8978171348571777,
-0.5117220878601074,
6.191162109375,
-1.1363675594329834,
-7.743589401245117,
2.135528564453125,
0.04767593368887901,
-2.251755475997925,
-8.941580772399902,
0.3108309805393219,
2.3218066... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N:15]([H:16])[N:17]([H:39])[C:18](=[O:19])[N:20]([H:21])[C:22]2([C:27]([C:26]([C:25]([C:24]([C:23]2([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])[H:38])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47... | [
-5.9802141189575195,
2.915895938873291,
0.00923100020736456,
-6.668808937072754,
1.5722609758377075,
-0.2129489928483963,
-6.067776203155518,
0.5232459902763367,
0.5198280215263367,
-4.907382011413574,
-0.03440200164914131,
0.08734899759292603,
-4.243491172790527,
0.2749660015106201,
-1.... | [
-660646.375
] | [
-1.2836216688156128,
-9.74106216430664,
0.30341246724128723,
-2.728055953979492,
10.16274642944336,
-3.928623914718628,
3.984092950820923,
-5.545658111572266,
3.501178026199341,
3.5731148719787598,
-2.5698888301849365,
-0.010581080801784992,
-8.579416275024414,
5.47912073135376,
1.875106... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
7.464273929595947,
-1.3956749439239502,
-1.529397964477539,
7.4106340408325195,
-1.4792139530181885,
-2.6129310131073,
7.179059982299805,
0.037824999541044235,
-1.0940849781036377,
5.773804187774658,
0.5244079828262329,
-1.479753017425537,
4.904220104217529,
0.6592249870300293,
-0.321366... | [
-660655.3125
] | [
2.0815391540527344,
4.632756233215332,
1.8984342813491821,
-0.11965882778167725,
-1.814661979675293,
-2.2332923412323,
-2.423741102218628,
-4.12882137298584,
-4.538920879364014,
4.0400567054748535,
3.0517566204071045,
2.7442104816436768,
-2.876427173614502,
1.8495227098464966,
-1.0392143... |
[H+:34].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N:15]([H:16])[N:17]([H:39])[C:18](=[O:19])[N:20]([H:21])[C@:22]2([C:23]([C-:24]([C:25]([C:26]([C:27]2([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[H:35])([H:36])[H:37])[H:38])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-7.900721073150635,
1.7945239543914795,
0.47644901275634766,
-6.653934001922607,
0.8153129816055298,
0.6379989981651306,
-5.726177215576172,
1.0575929880142212,
-0.4491420090198517,
-4.710594177246094,
0.16884799301624298,
-0.46055200695991516,
-4.398347854614258,
-0.9152560234069824,
0.... | [
-660236.1875
] | [
88.859619140625,
-113.5616455078125,
-168.09600830078125,
-138.36460876464844,
-65.94635009765625,
-117.44789123535156,
-48.69923400878906,
-28.46967315673828,
70.10990905761719,
10.840880393981934,
-19.5632266998291,
-34.06291198730469,
-254.4308319091797,
151.30870056152344,
92.7499389... |
[H:22][c:19]1[c:20]([c:15]([c:16]([c:17]([c:18]1[H:23])[O:24][C:25]([H:26])([H:27])[H:28])[H:29])[N:14]([H:30])[C:12](=[O:13])[N:11]2[C@@:10]([C:34]([C:32]([C:31]2([H:38])[H:39])([H:33])[H:37])([H:35])[H:36])([H:40])[C:8](=[O:9])[N:7]([H:41])[C:6]([H:42])([H:43])[C:3]([H:4])([H:5])[C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-5.096346855163574,
-3.717755079269409,
-0.7430790066719055,
-4.582789897918701,
-2.4458060264587402,
-0.08047100156545639,
-3.420219898223877,
-2.7313129901885986,
0.8670910000801086,
-3.744455099105835,
-3.4231419563293457,
1.6467969417572021,
-2.6061699390411377,
-3.2058000564575195,
... | [
-660662.375
] | [
0.022338496521115303,
5.812193870544434,
1.0579882860183716,
3.176652193069458,
-6.524755001068115,
0.9991561770439148,
-4.037214279174805,
9.931367874145508,
-0.4837011396884918,
0.958667516708374,
-2.020313024520874,
0.4944826364517212,
1.0692417621612549,
-2.80928111076355,
0.14829878... |
[H+:13].[H+:38].[H+:48].[H:47][C:43]1=[C:44]([O:45][C:41](=[C-:42]1)[C:2](=[O:1])[N:3]([H:4])[C-:5]([H:40])[C:33]([H:34])([H:35])[C:31]([H:32])([H:36])[N:9]([C:8](=[C:6]([H:7])[H:39])[H:37])[C:10](=[O:11])[N-:12][C:14]2([C:19]([C:18]([C:17]([C:16]([C:15]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:2... | [
4.569180011749268,
-2.0056369304656982,
-0.27071499824523926,
4.411925792694092,
-0.8487340211868286,
-0.13327500224113464,
3.171722888946533,
-0.29493099451065063,
0.11633700132369995,
2.930356025695801,
0.5702970027923584,
0.26055100560188293,
1.8710030317306519,
-1.4154980182647705,
-... | [
-660156.875
] | [
23.659488677978516,
-79.63219451904297,
-22.044349670410156,
-102.87535858154297,
51.68013381958008,
44.424312591552734,
-45.612606048583984,
-234.59030151367188,
-40.12274932861328,
-27.475265502929688,
132.58103942871094,
19.264598846435547,
-151.32159423828125,
636.3140869140625,
-8.4... |
[H:23][C:10]1=[C:9]([C:14]([C:13]([C:12]([C:11]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[C:8]([H:24])([H:25])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:26]([H:47])([H:48])[N:27]2[C:28](=[O:29])[C@:30]([N:31]([C:32]2=[O:33])[H:34])([C-:35]([H:45])[H:46])[C:41]([H:42])([H:43])[C:38]([H:39])([H:40]... | [
-1.4283100366592407,
-3.8927409648895264,
-0.47924599051475525,
-0.7650719881057739,
-2.8517839908599854,
-0.3474330008029938,
-1.2918909788131714,
-1.5456379652023315,
-0.6338009834289551,
-0.9270070195198059,
-0.8282899856567383,
-0.32875901460647583,
-2.800628900527954,
-1.6453590393066... | [
-660260.6875
] | [
34.589141845703125,
43.820892333984375,
-0.7517132759094238,
-80.02334594726562,
15.784530639648438,
-13.215496063232422,
-163.72605895996094,
-314.0439758300781,
-120.86528015136719,
94.8780288696289,
213.15122985839844,
86.4056625366211,
13.306468963623047,
19.82695198059082,
194.99884... |
[H+:38].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:13])([H:14])[C:15]([H:43])([H:44])[N:16]([H:42])[C:17](=[O:18])[C:19]([H:40])([H:41])[N:20]2[C-:21]([C:22]([C@:25]([C:31]([C:32]2([H:33])[H:34])([H:35])[H:36])([H:37])[C:26](=[O:27])[N:28]([H:29])[H:30])([H:23])[H:24])[H:39])[H:45])[H:46])[O:3][C:1]([H:2])([H:... | [
-3.7207870483398438,
-3.8857638835906982,
0.05622100085020065,
-2.531322956085205,
-3.9128329753875732,
-0.16546499729156494,
-4.189169883728027,
-2.6614151000976562,
-0.6531199812889099,
-3.91695499420166,
-1.5513709783554077,
-0.20930999517440796,
-4.542372226715088,
-0.610355019569397,
... | [
-660276.875
] | [
65.81757354736328,
-35.81283187866211,
-101.3342514038086,
-60.302268981933594,
0.649397075176239,
22.253803253173828,
-38.7205924987793,
-252.68539428710938,
-20.61762809753418,
-36.2836799621582,
84.57906341552734,
-47.941383361816406,
207.18150329589844,
223.4564971923828,
294.2789916... |
[H+:42].[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C@:13]2([C-:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])[H:38])[H:... | [
1.2072709798812866,
3.7700929641723633,
0.6613389849662781,
1.2737020254135132,
2.2389450073242188,
0.6238660216331482,
1.1490780115127563,
2.0046520233154297,
1.635254979133606,
2.0891311168670654,
1.7902450561523438,
0.1833609938621521,
0.09182599931955338,
1.5425020456314087,
-0.32273... | [
-660184.6875
] | [
97.78335571289062,
-63.395606994628906,
-86.23796844482422,
-83.9614486694336,
10.037280082702637,
-24.681859970092773,
-12.160158157348633,
-37.15779113769531,
30.225887298583984,
43.09061050415039,
-12.608601570129395,
-18.651081085205078,
-8.507025718688965,
59.491554260253906,
135.17... |
[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C:19]2([C:35]([C:34]([N:22]([C:21]([C:20]2([H:42])[H:43])([H:40])[H:41])[C:23](=[O:24])[N:25]([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])([H:38])[H:39])([H:36])[H:37... | [
-2.8779349327087402,
-3.1370389461517334,
-0.9740099906921387,
-2.9144210815429688,
-4.225052833557129,
-0.9953969717025757,
-2.9080770015716553,
-2.7528529167175293,
-1.9981709718704224,
-1.9478410482406616,
-2.8146779537200928,
-0.4952720105648041,
-4.008245944976807,
-2.732858896255493,... | [
-660649.25
] | [
4.2794599533081055,
-1.6355140209197998,
-2.7642223834991455,
1.030843734741211,
1.7900549173355103,
-0.5733824372291565,
0.33444541692733765,
0.06049228832125664,
0.9352819323539734,
-0.7031503915786743,
0.18900208175182343,
-0.5570263862609863,
-6.258445739746094,
3.8805911540985107,
3... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-1.6593760251998901,
-2.6765060424804688,
-1.4542720317840576,
-0.7101010084152222,
-3.47514009475708,
-0.5734869837760925,
-0.007949000224471092,
-4.055635929107666,
-1.180819034576416,
-1.2637460231781006,
-4.1476640701293945,
0.0890439972281456,
0.038995999842882156,
-2.5995290279388428... | [
-660657.8125
] | [
6.773526191711426,
-1.8068710565567017,
8.463969230651855,
-3.7975668907165527,
-8.133359909057617,
-10.889166831970215,
-4.443673610687256,
1.1507954597473145,
4.106668949127197,
2.5760278701782227,
1.5668739080429077,
-1.412591576576233,
2.503378391265869,
5.216259479522705,
2.93048048... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])[C:13](=[O:14])[C:15](=[O:16])[N:17]([H:40])[C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C:24]([H:25])([H:26])[H:27])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-7.391082763671875,
0.05202699825167656,
-1.260936975479126,
-6.976665019989014,
1.1097149848937988,
-0.2417300045490265,
-6.188766002655029,
0.5795019865036011,
0.8045499920845032,
-4.880457878112793,
0.2747730016708374,
0.5821580290794373,
-4.16487979888916,
0.5457929968833923,
-0.5795... | [
-660648.0625
] | [
4.772878646850586,
3.994691848754883,
7.400991439819336,
-5.93933629989624,
0.4925023019313812,
-7.999722003936768,
2.835515022277832,
-2.43426775932312,
4.815083026885986,
5.114419937133789,
-1.814684510231018,
1.287961721420288,
-9.389595031738281,
1.5998800992965698,
3.922667503356933... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-8.228412628173828,
-0.5075830221176147,
-1.2886500358581543,
-7.218626022338867,
-1.2262959480285645,
-0.4140470027923584,
-7.562499046325684,
-1.2912319898605347,
0.6245980262756348,
-7.033744812011719,
-2.2456459999084473,
-0.772400975227356,
-5.9926371574401855,
-0.4971280097961426,
... | [
-660661.9375
] | [
9.897771835327148,
-1.3448491096496582,
4.418070316314697,
-10.220619201660156,
-7.890078544616699,
2.2340691089630127,
1.6166772842407227,
-0.7801540493965149,
-3.994763135910034,
-0.5698747634887695,
3.2530035972595215,
2.433342695236206,
2.666095733642578,
6.594429016113281,
-3.661971... |
[H:11][C:8]1=[C:9]([C:4](=[O+:3][C:1]([H:2])([H:47])[H:48])[C:5](=[C:6]([C:7]1=[N+:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C-:25]([H:26])[H:37])([H:16])[H:44])[H:45])[H:46])[H:10].[H:36][C-:27]([C:28]([H:29])([H:30])[H:31])[C:32](... | [
-6.517748832702637,
-2.8268890380859375,
-0.09146799892187119,
-5.772395133972168,
-3.543262004852295,
0.35571300983428955,
-6.2252020835876465,
-1.420017957687378,
0.2549169957637787,
-5.0943379402160645,
-0.9778990149497986,
0.1278340071439743,
-4.012497901916504,
-1.7447700500488281,
... | [
-660238.9375
] | [
63.54058837890625,
-15.015995979309082,
-51.38743591308594,
-18.590246200561523,
21.94139862060547,
10.018743515014648,
-196.62847900390625,
-136.2216796875,
15.283987045288086,
120.98478698730469,
36.597572326660156,
-49.251953125,
-41.478450775146484,
257.9863586425781,
123.11167907714... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-7.6754021644592285,
0.297991007566452,
1.3989529609680176,
-6.788856029510498,
-0.7553930282592773,
0.7613379955291748,
-7.305321216583252,
-1.2664949893951416,
-0.058963000774383545,
-6.480844974517822,
-1.5132030248641968,
1.4905240535736084,
-5.626826763153076,
-0.10790300369262695,
... | [
-660663.0625
] | [
8.976475715637207,
-3.50589656829834,
-5.655890941619873,
-8.335070610046387,
-7.461427688598633,
4.565300941467285,
2.2045090198516846,
0.8212617039680481,
3.194983720779419,
-1.6313458681106567,
2.2133729457855225,
-3.4937264919281006,
4.697625160217285,
4.465548038482666,
-0.882146477... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
5.012662887573242,
-1.2713830471038818,
-2.20687198638916,
5.210415840148926,
-2.2711799144744873,
-2.5851290225982666,
4.060688018798828,
-0.9264079928398132,
-2.60310697555542,
5.793475151062012,
-0.6039940118789673,
-2.5636649131774902,
4.964900970458984,
-1.2880170345306396,
-0.67807... | [
-660618.6875
] | [
0.8601364493370056,
-0.007882152684032917,
6.682847499847412,
0.2906067967414856,
-2.2014920711517334,
-2.403977155685425,
-2.2113962173461914,
0.14147555828094482,
-1.6873106956481934,
1.8553403615951538,
1.1565158367156982,
-1.4756190776824951,
-3.0169942378997803,
-3.5154519081115723,
... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-7.326292991638184,
-1.8937879800796509,
1.2313369512557983,
-7.248931884765625,
-0.7489449977874756,
0.23101499676704407,
-7.41627311706543,
-1.1240990161895752,
-0.784197986125946,
-7.978055000305176,
0.029659999534487724,
0.46565699577331543,
-5.9818902015686035,
-0.09593400359153748,
... | [
-660658.5
] | [
4.597158908843994,
6.86508321762085,
-4.970207691192627,
-9.743494033813477,
-9.581921577453613,
-1.910025715827942,
-0.5811471939086914,
3.204716920852661,
3.7043068408966064,
2.3658220767974854,
-1.850677728652954,
-1.593914270401001,
5.60439395904541,
5.0140581130981445,
2.67687606811... |
[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:45])[N:14]([H:44])[C:15](=[O:16])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:42])([H:43])[C:22]([H:40])([H:41])[C:23]([H:38])([H:39])[N:24]2[C:30]([C:29]([O:28][C:26]([C:25]2([H:36])[H:37])([H:27])[H:35])([H:33])[H:34])([H:31])[H:32])[H:13])[C:9]([H:10]... | [
-4.631450176239014,
-1.7156349420547485,
-2.2231879234313965,
-4.140696048736572,
-0.9754430055618286,
-1.0734330415725708,
-2.911478042602539,
-0.2241470068693161,
-1.0280569791793823,
-2.653078079223633,
0.32853901386260986,
0.1303499937057495,
-3.545090913772583,
0.2078000009059906,
1... | [
-660284.125
] | [
131.91543579101562,
-64.66719055175781,
-64.31222534179688,
-54.06494140625,
15.577034950256348,
97.9047622680664,
-170.05950927734375,
-112.85494995117188,
-17.577383041381836,
68.48766326904297,
58.8663215637207,
30.545621871948242,
-35.17619705200195,
39.38068389892578,
141.0387268066... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-6.386140823364258,
2.2993059158325195,
0.1195639967918396,
-6.296665191650391,
0.827223002910614,
-0.39081400632858276,
-6.741278171539307,
0.3122220039367676,
0.3718760013580322,
-6.939258098602295,
0.669189989566803,
-1.3510299921035767,
-5.107685089111328,
0.18005500733852386,
-0.804... | [
-660272.6875
] | [
168.51773071289062,
-74.52748107910156,
-67.47603607177734,
-76.89019775390625,
23.149932861328125,
-91.18526458740234,
-25.078109741210938,
-46.78533935546875,
38.89968490600586,
14.126933097839355,
15.958227157592773,
40.26591491699219,
-1.6997653245925903,
22.869035720825195,
124.1625... |
[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C:19]2([C:35]([C:34]([N:22]([C:21]([C:20]2([H:42])[H:43])([H:40])[H:41])[C:23](=[O:24])[N:25]([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])([H:38])[H:39])([H:36])[H:37... | [
-4.806046962738037,
-1.6373590230941772,
-1.474128007888794,
-4.844306945800781,
-2.5335779190063477,
-0.8470360040664673,
-5.7694621086120605,
-1.4987870454788208,
-1.96206796169281,
-4.029841899871826,
-1.7592899799346924,
-2.2368760108947754,
-4.599130153656006,
-0.47728198766708374,
... | [
-660649.125
] | [
-0.6302804946899414,
-4.479186534881592,
-3.160527229309082,
0.4196905195713043,
0.6604916453361511,
-0.6037287712097168,
1.7521015405654907,
-1.326797366142273,
0.21491464972496033,
-0.5061938166618347,
-0.20365053415298462,
0.9702672362327576,
2.9135005474090576,
5.948354721069336,
5.5... |
[H+:40].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])[C:13](=[O:14])[C:15](=[O:16])[N:17]=[C:18]([H:19])[H:20])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:48])[H:10].[H:32][C-:31]([H:33])[C:30]([H:37])([H:38])[N:22]([C:21](=[C:34]([H:35])[H:36])[H:39])[C:23]([H:28])([H:29])[C:24]([H:25])(... | [
6.795656204223633,
2.242889881134033,
-0.7433760166168213,
7.066746234893799,
1.2119460105895996,
0.28982600569725037,
6.500616073608398,
0.05843299999833107,
-0.04791099950671196,
5.047831058502197,
-0.23101399838924408,
0.01336199976503849,
4.098583221435547,
0.5632479786872864,
0.3437... | [
-660239.5625
] | [
139.3196258544922,
-53.06028747558594,
-62.99030303955078,
-210.72901916503906,
126.20011901855469,
40.207759857177734,
-130.5875244140625,
-141.8275604248047,
-34.02863693237305,
89.93710327148438,
-37.76301574707031,
-47.18109893798828,
-105.23595428466797,
201.0784149169922,
130.18952... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-3.3938300609588623,
-2.4837610721588135,
-0.06025699898600578,
-2.1544029712677,
-2.156022071838379,
-0.8759469985961914,
-2.3188629150390625,
-1.2644610404968262,
-1.4906489849090576,
-1.8707629442214966,
-2.9917221069335938,
-1.5238920450210571,
-1.0671639442443848,
-1.874690055847168,
... | [
-660658.375
] | [
10.596245765686035,
3.8806087970733643,
-0.8842299580574036,
-7.809564590454102,
-6.04647159576416,
-9.035191535949707,
1.5421981811523438,
-3.1516313552856445,
1.0591717958450317,
-2.045090675354004,
5.140043258666992,
1.9939545392990112,
3.2375664710998535,
1.069844126701355,
4.3161015... |
[H:24][C:20]1=[C:21]([O:22][C:18](=[C:19]1[H:25])[C:16](=[O:17])[N:15]2[C:26]([C:27]([N:12]([C:13]([C:14]2([H:32])[H:33])([H:34])[H:35])[C:11]([H:36])([H:37])[C:9](=[O:10])[N:8]3[C:38]([C@:3]([C:4]([C:5]([C:7]3([H:41])[H:42])([H:6])[H:43])([H:44])[H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:39])[H:40])([H:28])[H:29])(... | [
-6.031311988830566,
-1.1111119985580444,
-0.9538429975509644,
-6.100234031677246,
-2.178363084793091,
-1.149399995803833,
-5.496983051300049,
-0.8561930060386658,
0.4521290063858032,
-5.553208827972412,
0.6411349773406982,
0.7931089997291565,
-4.462368011474609,
0.9947220087051392,
1.798... | [
-660627.375
] | [
0.33119863271713257,
-1.0974832773208618,
6.588067054748535,
-0.3924771249294281,
-2.5357003211975098,
-2.117616653442383,
2.071300983428955,
1.5897732973098755,
-4.3417887687683105,
-0.10072838515043259,
-2.8924522399902344,
6.851276874542236,
-1.7915586233139038,
1.1393309831619263,
-6... |
[H+:25].[H+:38].[H:24][C-:17]1[C:18]([C:19]([C:14]([C:15]([C:16]1([H:26])[H:27])([H:28])[H:29])([H:30])[N:12]([H:13])[C:10](=[O:11])/[N+:9](=[C:8](\[H:37])/[C:6]([H:7])([H:39])[C-:5]([H:40])[N:3]([H:4])[C:2](=[O:1])[C:41]2=[C:42]([C:43](=[C:44]([O:45]2)[H:46])[H:47])[H:48])/[C:31]([H:32])([H:36])[C-:33]([H:34])[H:35])(... | [
-4.187356948852539,
-1.328376054763794,
1.4526079893112183,
-3.8662068843841553,
-0.46644899249076843,
0.5439969897270203,
-2.648648977279663,
-0.149944007396698,
-0.0417260006070137,
-2.6484858989715576,
0.475383996963501,
-0.708702027797699,
-1.6179569959640503,
-1.2132289409637451,
0.... | [
-660303.8125
] | [
52.15347671508789,
43.8415641784668,
-65.58723449707031,
-39.10147476196289,
-5.2339091300964355,
47.313411712646484,
-53.62492370605469,
-153.42742919921875,
110.86690521240234,
3.866565227508545,
87.97441101074219,
-100.08687591552734,
-76.46096801757812,
200.70565795898438,
288.213958... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])[C:13](=[O:14])[C:15](=[O:16])[N:17]([H:40])[C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C:24]([H:25])([H:26])[H:27])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
6.702657222747803,
2.400614023208618,
-0.677977979183197,
6.901669025421143,
1.3313000202178955,
0.3926379978656769,
6.375791072845459,
0.07570700347423553,
0.013419999741017818,
5.032105922698975,
-0.13844099640846252,
0.05410899966955185,
4.078863143920898,
0.7450870275497437,
0.549852... | [
-660651.25
] | [
-1.0628288984298706,
-8.417553901672363,
4.64208984375,
3.0581305027008057,
9.449912071228027,
-0.5296611785888672,
-1.613181471824646,
-5.475996971130371,
-1.9703543186187744,
-4.7922444343566895,
-2.9255664348602295,
-0.5422107577323914,
10.209749221801758,
-0.6557033061981201,
-0.9695... |
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H... | [
2.7225489616394043,
2.3904919624328613,
2.3989639282226562,
2.266519069671631,
1.8116589784622192,
1.0781519412994385,
2.047750949859619,
2.4778950214385986,
0.08828700333833694,
2.167495012283325,
0.4588310122489929,
1.0869050025939941,
2.1896770000457764,
-0.028605999425053596,
1.97130... | [
-660685.1875
] | [
-1.3047090768814087,
4.395641803741455,
-4.06552791595459,
5.38772439956665,
-1.0668463706970215,
10.035948753356934,
-2.368607521057129,
6.855381965637207,
-6.363992214202881,
-1.262324333190918,
-8.783904075622559,
-0.9917412400245667,
-0.5351740717887878,
3.0965735912323,
-0.372998833... |
[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C:19]2([C:35]([C:34]([N:22]([C:21]([C:20]2([H:42])[H:43])([H:40])[H:41])[C:23](=[O:24])[N:25]([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])([H:38])[H:39])([H:36])[H:37... | [
-7.965696811676025,
-0.2568190097808838,
1.0201829671859741,
-8.249420166015625,
0.4040910005569458,
0.1575690060853958,
-8.586277961730957,
-0.9525020122528076,
1.0990070104599,
-7.793140888214111,
0.2779090106487274,
1.830275058746338,
-6.822572231292725,
-1.09300696849823,
0.360051989... | [
-660272.625
] | [
99.37520599365234,
36.6893424987793,
-176.06471252441406,
-2.024770498275757,
-8.913597106933594,
23.693328857421875,
-134.5065460205078,
-126.34468078613281,
27.400020599365234,
38.02435302734375,
47.136253356933594,
88.56061553955078,
-90.52498626708984,
66.7927474975586,
71.5035400390... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
-7.662102222442627,
0.9713460206985474,
-0.25046399235725403,
-8.367502212524414,
1.7697370052337646,
-0.03332800045609474,
-6.7418317794799805,
1.364609956741333,
-1.398352026939392,
-5.703073024749756,
0.2773270010948181,
-1.6765389442443848,
-4.889684200286865,
-0.012759000062942505,
... | [
-660657.625
] | [
2.1810367107391357,
4.672000885009766,
-3.0602152347564697,
-2.6659154891967773,
0.5836267471313477,
1.4261655807495117,
0.7485661506652832,
-5.947833061218262,
1.6708159446716309,
-1.9780288934707642,
5.951677322387695,
-1.0255157947540283,
1.6773996353149414,
-2.1162257194519043,
-1.51... |
[H+:42].[H+:44].[H:46][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[H:45])/[C:12](=[N:13]/[C:14](=[O:15])[C:16]2([C:32]([C:31]([N:19]([C:18]([C:17]2([H:39])[H:40])([H:37])[H:38])[C-:20]([N:22]([C:23]([H:24])([H:25])[H:26])[C:27]([H:28])([H:29])[H:30])[O-:21])([H:35])[H:36])([H:33])[H:34])[H:41])/[H:43])[O:5][C:1]([H:2])([H:3]... | [
1.4360170364379883,
2.221618890762329,
-1.0905770063400269,
0.5703030228614807,
2.0077319145202637,
-1.6322870254516602,
2.1761560440063477,
2.83870792388916,
-1.9240299463272095,
1.2983449697494507,
2.8173398971557617,
-0.3158150017261505,
1.9468090534210205,
0.7882919907569885,
-0.9916... | [
-660222.8125
] | [
81.7850570678711,
-69.09484100341797,
-167.2284393310547,
-38.151947021484375,
6.258347034454346,
-15.26758861541748,
-44.67644500732422,
-40.24334716796875,
56.80348587036133,
-7.201974868774414,
44.0440559387207,
97.13919830322266,
-18.570804595947266,
106.55030822753906,
32.2366027832... |
[H+:7].[H:23][C:10]1=[C:9]([C:14]([C:13]([C:12]([C:11]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[C:8]([H:24])([H:25])/[C:5](=[N+:3](\[H:4])/[C:2](=[O:1])[C:26]([H:47])([H:48])[N:27]2[C:28](=[O:29])[C@:30]([N:31]([C:32]2=[O:33])[H:34])([C-:35]([H:45])[H:46])[C:41]([H:42])([H:43])[C:38]([H:39])([H:40])... | [
-0.31598100066185,
-3.1897270679473877,
-0.3279159963130951,
0.2828870117664337,
-2.4383180141448975,
0.3834420144557953,
-0.3957650065422058,
-1.4378420114517212,
1.0873349905014038,
0.017541000619530678,
-0.8948379755020142,
1.6518540382385254,
-1.9239189624786377,
-1.4145749807357788,
... | [
-660253.0625
] | [
-1.4282146692276,
-28.406007766723633,
-30.07845115661621,
-49.20688247680664,
41.560726165771484,
54.5847053527832,
-157.2250518798828,
-188.73471069335938,
-182.42782592773438,
76.2547607421875,
122.31560516357422,
120.99708557128906,
77.83832550048828,
225.4379425048828,
167.926712036... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N+:12](=[C:41]([H:42])[H:43])[C:13](=[O:14])[C:15]([H:16])([H:44])[C:17](=[N+:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C-:27]([H:36])[C:32]([H:33])([H:34])[H:35])[H:40])[H:45])[H:46])[O:3][C:1]([H:2])([H:47])[H:48])[H:10].[H:29][C-:2... | [
5.897231101989746,
3.5233519077301025,
0.645268976688385,
6.339853763580322,
3.0581281185150146,
1.4929230213165283,
5.750446796417236,
2.6437320709228516,
-0.45164600014686584,
4.684963226318359,
1.5859049558639526,
-0.21004900336265564,
4.452197074890137,
0.4948680102825165,
-1.3419820... | [
-660226.0625
] | [
157.7479705810547,
-87.48460388183594,
-64.20755004882812,
-2.9333536624908447,
-16.31601333618164,
24.862333297729492,
-79.7406005859375,
-96.53195190429688,
10.57794189453125,
11.353195190429688,
-9.360234260559082,
-56.95254135131836,
-19.247129440307617,
76.39513397216797,
151.685958... |
[H:25][c:22]1[c:23]([c:18]([c:19]([c:20]([c:21]1[C:26]([H:27])([H:28])[H:29])[H:30])[H:31])[N:17]([H:32])[C:15](=[O:16])[C:14]([H:33])([H:34])[C:13]([H:35])([H:36])[N:12]2[C:37]([C:38]([N:8]([C:9]([C:11]2([H:43])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:39])[H:40])([H:41... | [
-3.690850019454956,
-4.215021133422852,
0.4785679876804352,
-2.274857997894287,
-3.5135490894317627,
0.09686099737882614,
-2.063004970550537,
-3.43526291847229,
-1.0019049644470215,
-1.5451589822769165,
-3.9933860301971436,
0.620756983757019,
-2.426352024078369,
-2.326664924621582,
0.389... | [
-660115.0625
] | [
133.10159301757812,
-113.38085174560547,
-126.19022369384766,
-99.03929138183594,
-161.71788024902344,
-119.08409881591797,
-2.9296882152557373,
-41.87761306762695,
5.668367862701416,
54.29376220703125,
-22.920743942260742,
33.06726837158203,
24.909622192382812,
299.9015197753906,
172.23... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N:15]([H:16])[N:17]([H:39])[C:18](=[O:19])[N:20]([H:21])[C:22]2([C:27]([C:26]([C:25]([C:24]([C:23]2([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])[H:38])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47... | [
-2.1498279571533203,
3.7215070724487305,
0.1359180063009262,
-3.487859010696411,
3.4401679039001465,
0.47121599316596985,
-4.0731940269470215,
2.4878358840942383,
-0.2894040048122406,
-3.747235059738159,
1.0893059968948364,
-0.0888959988951683,
-4.176749229431152,
0.013345000334084034,
-... | [
-660270.9375
] | [
71.85908508300781,
-98.55606842041016,
-114.41178894042969,
-111.66788482666016,
44.4712028503418,
25.38313865661621,
-23.696611404418945,
-134.41639709472656,
-57.29281234741211,
-83.81707763671875,
62.12738037109375,
-154.60479736328125,
1.8945305347442627,
164.73773193359375,
91.80747... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-6.071953773498535,
-2.150650978088379,
1.0138649940490723,
-6.134904861450195,
-0.9734950065612793,
0.050680000334978104,
-6.204503059387207,
-1.334257960319519,
-0.9809960126876831,
-6.983367919921875,
-0.3239929974079132,
0.276652991771698,
-4.985995769500732,
-0.13700799643993378,
0.... | [
-660657.4375
] | [
3.6607706546783447,
7.679719924926758,
-4.574852466583252,
-8.125679016113281,
-10.957642555236816,
-2.5664427280426025,
-1.2036937475204468,
2.953984498977661,
3.7655580043792725,
2.6794800758361816,
-1.3925867080688477,
-1.550002098083496,
4.731642723083496,
5.747112274169922,
2.979997... |
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H... | [
5.013436794281006,
2.5016729831695557,
1.247549057006836,
4.376433849334717,
1.8014949560165405,
0.06690700352191925,
4.829701900482178,
1.8161979913711548,
-1.0581250190734863,
3.246090888977051,
1.1293799877166748,
0.38104701042175293,
2.8160269260406494,
1.2104530334472656,
1.29272294... | [
-660683.4375
] | [
2.950850486755371,
1.0805355310440063,
-5.176451683044434,
0.21919427812099457,
1.1537611484527588,
10.900074005126953,
4.234545707702637,
1.1899240016937256,
-9.307847023010254,
-12.378389358520508,
-3.645151138305664,
3.624983787536621,
2.384371757507324,
2.229024648666382,
-1.84042739... |
[H:46][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[H:45])[C:12]([H:43])([H:44])[N:13]([H:42])[C:14](=[O:15])[C:16]2([C:32]([C:31]([N:19]([C:18]([C:17]2([H:39])[H:40])([H:37])[H:38])[C:20](=[O:21])[N:22]([C:23]([H:24])([H:25])[H:26])[C:27]([H:28])([H:29])[H:30])([H:35])[H:36])([H:33])[H:34])[H:41])[O:5][C:1]([H:2])([H:3])[H:4... | [
-1.4216580390930176,
-2.440901041030884,
0.9037929773330688,
-0.3448140025138855,
-2.3727009296417236,
1.2950160503387451,
-1.1903929710388184,
-2.816793918609619,
-0.19047099351882935,
-2.0752739906311035,
-3.0905449390411377,
1.4116050004959106,
-1.9312939643859863,
-1.3002070188522339,
... | [
-660190.625
] | [
93.48758697509766,
-89.83687591552734,
-80.00227355957031,
-42.404930114746094,
5.139945030212402,
3.897603988647461,
-2.941912889480591,
-27.502243041992188,
44.12652587890625,
-13.218039512634277,
-22.556289672851562,
22.300636291503906,
-79.09101104736328,
171.4404754638672,
14.024608... |
[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C:19]2([C:35]([C:34]([N:22]([C:21]([C:20]2([H:42])[H:43])([H:40])[H:41])[C:23](=[O:24])[N:25]([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])([H:38])[H:39])([H:36])[H:37... | [
-1.4398460388183594,
-3.001283884048462,
0.8351020216941833,
-1.0969899892807007,
-4.071752071380615,
0.7867860198020935,
-0.5715889930725098,
-2.396575927734375,
0.12806099653244019,
-1.4423120021820068,
-2.6271779537200928,
1.7394729852676392,
-2.7396581172943115,
-3.0999228954315186,
... | [
-660229.875
] | [
42.210838317871094,
-63.102169036865234,
-211.11705017089844,
-8.533000946044922,
26.534099578857422,
9.058087348937988,
-60.03759765625,
-35.884765625,
48.4787712097168,
-20.23663330078125,
45.671295166015625,
104.60115814208984,
1.7708921432495117,
91.15079498291016,
60.47990036010742,... |
[H:22][c:19]1[c:20]([c:15]([c:16]([c:17]([c:18]1[H:23])[O:24][C:25]([H:26])([H:27])[H:28])[H:29])[N:14]([H:30])[C:12](=[O:13])[N:11]2[C@@:10]([C:34]([C:32]([C:31]2([H:38])[H:39])([H:33])[H:37])([H:35])[H:36])([H:40])[C:8](=[O:9])[N:7]([H:41])[C:6]([H:42])([H:43])[C:3]([H:4])([H:5])[C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-2.6391689777374268,
-4.743348121643066,
1.612807035446167,
-3.4143381118774414,
-3.814940929412842,
0.7051650285720825,
-2.6823549270629883,
-2.4170260429382324,
0.33918601274490356,
-2.488682985305786,
-2.0328149795532227,
1.2600610256195068,
-1.9084910154342651,
-2.9102001190185547,
-... | [
-660265.9375
] | [
30.441862106323242,
-52.55015563964844,
-96.22248840332031,
-109.6288070678711,
4.895392894744873,
9.419599533081055,
-79.80847930908203,
-158.2534637451172,
-74.47948455810547,
32.5497932434082,
35.85270309448242,
49.218902587890625,
-7.521272659301758,
45.527671813964844,
24.9101219177... |
[H:22][c:19]1[c:20]([c:15]([c:16]([c:17]([c:18]1[H:23])[O:24][C:25]([H:26])([H:27])[H:28])[H:29])[N:14]([H:30])[C:12](=[O:13])[N:11]2[C@@:10]([C:34]([C:32]([C:31]2([H:38])[H:39])([H:33])[H:37])([H:35])[H:36])([H:40])[C:8](=[O:9])[N+:7](=[C:6]([H:42])[H:43])[H:41])[H:21].[H:4][C-:3]([H:5])[C:2]([H:44])([H:45])[C:1]([H:4... | [
6.009673118591309,
1.8194600343704224,
-1.1103219985961914,
4.619544982910156,
1.6386879682540894,
-0.9447150230407715,
4.336637020111084,
1.4656059741973877,
0.5069019794464111,
4.7472920417785645,
0.4314970076084137,
0.8194609880447388,
4.589097023010254,
2.0232009887695312,
0.98253601... | [
-660112.8125
] | [
67.44429779052734,
-114.93069458007812,
-120.73794555664062,
-143.23753356933594,
-22.06684112548828,
-4.865769863128662,
-295.0290222167969,
-582.587646484375,
-359.38232421875,
-3.4152867794036865,
38.540706634521484,
-3.69099497795105,
210.3120880126953,
480.23089599609375,
403.746398... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C:11](=[O:12])[C:13](=[O:14])[N:15]([H:38])[C:16]([H:17])([H:18])[C@:19]2([C:32]([C:29]([C:28]([N:20]2[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])([H:35])[H:36])([H:30])[H:31])([H:33])[H:34])[H:37])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:4... | [
-4.750786781311035,
-2.2023510932922363,
1.9830509424209595,
-3.585181951522827,
-2.229372978210449,
1.001001000404358,
-3.8872010707855225,
-1.6072369813919067,
-0.24193400144577026,
-3.9928789138793945,
-0.22865599393844604,
-0.1990399956703186,
-5.22468376159668,
0.3880879878997803,
-... | [
-660649.9375
] | [
5.36042594909668,
2.324733257293701,
-7.956567287445068,
-0.8811646103858948,
-6.314805507659912,
12.285541534423828,
-1.0727814435958862,
10.938241958618164,
-8.742588996887207,
1.3576951026916504,
1.3450233936309814,
1.509512186050415,
3.308718204498291,
-3.2748119831085205,
-1.1334112... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.