smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
2.216146945953369,
-1.304785966873169,
0.5745580196380615,
2.0632059574127197,
0.17118099331855774,
-0.047793999314308167,
-0.33789700269699097,
-0.0676639974117279,
-0.14056499302387238,
-1.8853839635849,
-1.543357014656067,
-0.21090500056743622,
-2.5674619674682617,
-0.44296398758888245,... | [
-297075.90625
] | [
65.73770904541016,
9.988203048706055,
-96.93363189697266,
124.1994857788086,
-6.193220615386963,
22.119853973388672,
-80.88756561279297,
-29.148279190063477,
-6.013473033905029,
-5.957259178161621,
-86.13334655761719,
18.794790267944336,
182.0426025390625,
40.419403076171875,
-21.2730712... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.2860610485076904,
0.3665330111980438,
-0.4027610123157501,
-2.031667947769165,
-0.1708340048789978,
0.1693190038204193,
0.43068400025367737,
-0.11368399858474731,
-0.23652000725269318,
2.0720839500427246,
-1.502701997756958,
-0.10582999885082245,
2.5601420402526855,
-0.24957799911499023... | [
-297070.8125
] | [
14.579578399658203,
-196.83839416503906,
-78.28997039794922,
48.27484130859375,
63.94357681274414,
-14.750239372253418,
-71.75678253173828,
-120.70083618164062,
-47.203182220458984,
-205.14996337890625,
263.40936279296875,
8.721320152282715,
-29.28468132019043,
-54.34510803222656,
-10.71... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.262770891189575,
-0.39730599522590637,
-0.32200101017951965,
-1.880331039428711,
-0.10377699881792068,
0.20475099980831146,
0.5539529919624329,
-0.5627470016479492,
-0.15675100684165955,
2.600651979446411,
-0.9421949982643127,
0.251228004693985,
2.4162890911102295,
0.38234999775886536,
... | [
-297102.71875
] | [
32.7179069519043,
-105.8649673461914,
142.14144897460938,
30.198768615722656,
54.355342864990234,
64.20761108398438,
-78.59912872314453,
-19.938688278198242,
-7.034696102142334,
-127.72893524169922,
47.2548942565918,
-23.11865234375,
109.44959259033203,
53.637306213378906,
33.82920455932... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
1.8490010499954224,
0.07463199645280838,
1.4634699821472168,
2.057612895965576,
-0.12987999618053436,
0.03156699985265732,
-0.42259401082992554,
-0.4184289872646332,
-0.30019301176071167,
-2.3494739532470703,
-1.1756139993667603,
0.22963400185108185,
-2.4048380851745605,
0.1823920011520385... | [
-297095.03125
] | [
105.22978973388672,
249.89540100097656,
-60.82175064086914,
-17.982872009277344,
-18.825742721557617,
-81.40354919433594,
1.1458423137664795,
4.137564182281494,
-10.448290824890137,
52.82712173461914,
50.81548309326172,
-23.621320724487305,
-113.52617645263672,
64.64157104492188,
27.3243... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-1.866618037223816,
-0.1894250065088272,
1.456387996673584,
-2.024653911590576,
-0.07745099812746048,
-0.010579999536275864,
0.3916040062904358,
-0.42102301120758057,
-0.4140760004520416,
2.3170230388641357,
-1.1612470149993896,
0.16203700006008148,
2.4609220027923584,
0.1503250002861023,
... | [
-297081.90625
] | [
-82.43067169189453,
-110.82079315185547,
-34.3996696472168,
-21.015541076660156,
-27.93072509765625,
-26.694765090942383,
42.965755462646484,
59.08755874633789,
30.028772354125977,
67.59583282470703,
-90.74095916748047,
3.6024365425109863,
81.997802734375,
88.36766052246094,
23.645429611... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.285283088684082,
0.6230630278587341,
-0.24323800206184387,
-2.067354917526245,
-0.1960500031709671,
0.08677499741315842,
0.40797799825668335,
-0.2203810065984726,
-0.14037500321865082,
2.054476022720337,
-1.4455599784851074,
-0.20055100321769714,
2.602881908416748,
-0.18086999654769897,... | [
-297060.40625
] | [
26.804685592651367,
-29.025671005249023,
-149.8022918701172,
58.46046829223633,
26.745351791381836,
11.590354919433594,
-32.18889617919922,
120.85504150390625,
-13.210575103759766,
57.6901741027832,
-50.46818542480469,
3.107334852218628,
-125.66438293457031,
-70.36659240722656,
-38.31735... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
1.7883859872817993,
0.4610939919948578,
1.3907749652862549,
1.945741057395935,
-0.20367300510406494,
0.004978999961167574,
-0.431427001953125,
-0.4664919972419739,
-0.3020089864730835,
-2.3114631175994873,
-1.0391260385513306,
0.3602449893951416,
-2.365736961364746,
0.2803730070590973,
0... | [
-297073.90625
] | [
0.615949809551239,
6.005551338195801,
18.307443618774414,
65.15312194824219,
23.062402725219727,
-22.52544593811035,
-36.92015838623047,
-59.200225830078125,
-3.8906421661376953,
-83.71820831298828,
-118.274658203125,
26.33302116394043,
-30.250991821289062,
43.62544631958008,
23.65623664... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.30084490776062,
0.5408409833908081,
-0.5101569890975952,
-2.0277628898620605,
-0.07504600286483765,
0.0673850029706955,
0.4041990041732788,
-0.08719799667596817,
-0.10809899866580963,
1.8756860494613647,
-1.5574690103530884,
-0.24965499341487885,
2.5909979343414307,
-0.4111059904098511,... | [
-297039.3125
] | [
114.32371520996094,
-155.8494415283203,
-164.2920684814453,
-24.165254592895508,
-43.56369400024414,
123.71575164794922,
-41.46607971191406,
-88.30625915527344,
-16.18452262878418,
-20.276554107666016,
114.20072174072266,
0.9371721744537354,
-219.5553741455078,
-49.196956634521484,
-30.1... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.23392391204834,
-0.5687130093574524,
0.08159799873828888,
1.9069759845733643,
-0.04266300052404404,
-0.14391300082206726,
-0.5007349848747253,
-0.6162009835243225,
0.15784400701522827,
-2.527013063430786,
-1.0682560205459595,
-0.28696000576019287,
-2.476900100708008,
0.4062289893627167,
... | [
-297110.34375
] | [
45.500274658203125,
94.2211685180664,
-68.55469512939453,
-62.40331268310547,
60.70998764038086,
-17.493257522583008,
8.180631637573242,
136.0183868408203,
2.598580837249756,
63.084102630615234,
128.63970947265625,
31.405864715576172,
89.05188751220703,
-181.40000915527344,
4.44728803634... |
[H:14][C:5]1([C:6]2=[C:2]([N:16]=[N:17][N:18]2[C:3]([C:4]1([H:12])[H:13])([H:10])[H:11])[C:1]([H:8])([H:9])[O:19][H:7])[H:15] | [
2.344296932220459,
-0.47923898696899414,
-0.47447699308395386,
1.04680597782135,
0.1980839967727661,
-0.3187609910964966,
-2.462230920791626,
0.4585239887237549,
0.1371529996395111,
-2.4567949771881104,
-0.9986730217933655,
0.29295700788497925,
-1.0597929954528809,
-1.6263580322265625,
-... | [
-297069.25
] | [
-56.021419525146484,
-121.83887481689453,
28.98538589477539,
-17.873340606689453,
-19.486141204833984,
20.824893951416016,
12.125149726867676,
147.98590087890625,
-27.098356246948242,
15.208930015563965,
-80.22225189208984,
12.892049789428711,
-28.534862518310547,
20.143896102905273,
-92... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.270473003387451,
-0.4530720114707947,
-0.30681100487709045,
-1.9208769798278809,
-0.020424000918865204,
0.1753299981355667,
0.5611900091171265,
-0.6276119947433472,
-0.07710099965333939,
2.567125082015991,
-0.9340320229530334,
0.32346099615097046,
2.4896819591522217,
0.41409799456596375... | [
-297056.875
] | [
-58.564212799072266,
84.03984832763672,
332.4254150390625,
57.12308883666992,
-13.782675743103027,
55.34256362915039,
-194.5035400390625,
197.82977294921875,
-76.6886215209961,
54.29576873779297,
-9.440637588500977,
-4.676054000854492,
-51.82489776611328,
-53.61391830444336,
8.4373054504... |
[H:12][C:4]1=[C:3]([N:18]=[C:5]([N:17]1[H:13])[H:14])[C:2]([H:10])([H:11])[C@:1]([H:9])([C:6](=[O:19])[H:15])[N:16]([H:7])[H:8] | [
-1.713758945465088,
-0.3721280097961426,
-0.2789149880409241,
-0.6923760175704956,
-0.7270709872245789,
0.7980700135231018,
0.6921280026435852,
-0.46818798780441284,
0.2819800078868866,
1.251781940460205,
-0.743927001953125,
-0.8471919894218445,
2.7874889373779297,
0.2950949966907501,
0.... | [
-297056.4375
] | [
-0.15286892652511597,
-51.14885711669922,
-46.06429672241211,
40.29064178466797,
1.1851475238800049,
28.34497833251953,
-4.103400707244873,
45.53114318847656,
80.24909973144531,
91.04531860351562,
-19.710643768310547,
-108.17552185058594,
-8.534671783447266,
45.13534164428711,
128.477920... |
[H+:9].[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[C:1]([H:7])[H:8])[O-:19])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.2237370014190674,
-0.5400130152702332,
-0.21595899760723114,
-1.926908016204834,
-0.03389599919319153,
0.18016499280929565,
0.4408569931983948,
-0.5092049837112427,
-0.1710119992494583,
2.585308074951172,
-0.9294779896736145,
0.22133499383926392,
2.507075071334839,
0.39717501401901245,
... | [
-297090.125
] | [
-85.63710021972656,
115.05139923095703,
-9.509051322937012,
79.90080261230469,
2.3163044452667236,
22.39395523071289,
154.2934112548828,
-74.00096130371094,
42.98390579223633,
-2.8583102226257324,
-99.6852798461914,
37.7544059753418,
-68.25750732421875,
-36.17146682739258,
-15.9623384475... |
[H:13][C:4]1=[C:3]([N:16]([C:5](=[N:17]1)/[C:6](=[N:18]/[O:19][H:15])/[H:14])[C:2]([H:10])([H:11])[C:1]([H:7])([H:8])[H:9])[H:12] | [
-0.9807800054550171,
2.4996039867401123,
0.6824089884757996,
-1.4038989543914795,
1.5625710487365723,
-0.5528110265731812,
-2.1850600242614746,
-0.7961360216140747,
-0.08729100227355957,
-1.5827499628067017,
-1.947281002998352,
0.1868550032377243,
-0.005266000051051378,
-0.5930989980697632... | [
-297074
] | [
32.84739303588867,
-88.46683502197266,
-10.871902465820312,
11.349637985229492,
40.3716926574707,
-10.611900329589844,
-84.18502044677734,
8.628612518310547,
-7.465226173400879,
-28.425430297851562,
-101.86630249023438,
55.8883056640625,
-23.755905151367188,
4.835149765014648,
-15.380651... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.3062970638275146,
-0.03366699814796448,
-0.35918599367141724,
1.9617470502853394,
-0.2017890065908432,
0.24705299735069275,
-0.4510419964790344,
-0.3754599988460541,
-0.27638399600982666,
-2.4176321029663086,
-1.234112024307251,
0.0745680034160614,
-2.5108489990234375,
0.2001409977674484... | [
-297090.53125
] | [
-37.3139762878418,
-27.963584899902344,
-114.87278747558594,
-38.21408462524414,
33.27534484863281,
1.9212660789489746,
-4.553870677947998,
-42.04422378540039,
-18.20350456237793,
37.759056091308594,
167.1399383544922,
15.830166816711426,
-36.204139709472656,
-10.074942588806152,
-29.169... |
[H+:12].[H:13][C-:4]1[C:5]([C:6]2=[C:2]([N:16]=[N:17][N:18]2[C:3]1([H:10])[H:11])[C:1]([H:8])([H:9])[O:19][H:7])([H:14])[H:15] | [
2.218229055404663,
-0.8015289902687073,
-0.3520529866218567,
1.0625660419464111,
-0.005739999935030937,
-0.25743401050567627,
-2.428286075592041,
0.6658380031585693,
0.1259939968585968,
-2.5738959312438965,
-0.8588430285453796,
0.2970539927482605,
-1.2573570013046265,
-1.5996030569076538,
... | [
-297027
] | [
147.96165466308594,
-79.33838653564453,
-6.749540328979492,
-127.95133209228516,
6.608756065368652,
46.66746520996094,
4.992534160614014,
-31.905363082885742,
-109.59506225585938,
-19.668766021728516,
-29.658010482788086,
72.34806823730469,
-86.90083312988281,
207.83114624023438,
-166.49... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.3212690353393555,
0.34774601459503174,
-0.375230997800827,
-1.9900959730148315,
-0.10779400169849396,
0.10689999908208847,
0.4821850061416626,
-0.13933899998664856,
-0.24377299845218658,
2.101491928100586,
-1.4036860466003418,
-0.1356399953365326,
2.6113269329071045,
-0.1802690029144287... | [
-297055.40625
] | [
72.29605102539062,
-281.08892822265625,
-171.8787841796875,
-0.6689726114273071,
-63.67527389526367,
95.22561645507812,
-127.61567687988281,
-106.47280883789062,
-23.78988265991211,
53.07540512084961,
-100.77472686767578,
-23.46538734436035,
-15.98465633392334,
25.35114860534668,
14.3347... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.2882750034332275,
-0.22933100163936615,
-0.31290000677108765,
-1.9405770301818848,
-0.1632709950208664,
0.22196200489997864,
0.5065940022468567,
-0.45242300629615784,
-0.2230840027332306,
2.5586249828338623,
-1.099890947341919,
0.17691999673843384,
2.4990649223327637,
0.3680939972400665... | [
-297059.625
] | [
177.8900909423828,
88.93212890625,
-196.6060791015625,
97.42735290527344,
-16.278194427490234,
52.98516082763672,
-34.329368591308594,
-39.1665153503418,
-26.83563232421875,
-128.31787109375,
141.11732482910156,
-26.198505401611328,
15.763938903808594,
-82.17147064208984,
24.986131668090... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.260711908340454,
-0.4295629858970642,
-0.29688701033592224,
1.8422930240631104,
-0.07841899991035461,
0.18423299491405487,
-0.523239016532898,
-0.5926010012626648,
-0.1574310064315796,
-2.5880520343780518,
-0.8713099956512451,
0.23023000359535217,
-2.467363119125366,
0.36929699778556824,... | [
-297107.75
] | [
-64.11846923828125,
-95.34126281738281,
113.76409912109375,
34.72158432006836,
17.199256896972656,
17.362972259521484,
14.745410919189453,
72.22159576416016,
-2.4740827083587646,
-31.31931495666504,
-187.66021728515625,
14.80659294128418,
78.85279083251953,
112.81109619140625,
-27.159950... |
[H:15][C:6]#[C:5][C:4]([H:13])([H:14])[C:3]([H:11])([H:12])[C:2]([H:8])([H:9])[H:10].[H:7][C:1]1=[N:18][O:19][N:17]=[N:16]1 | [
2.2497329711914062,
0.7427359819412231,
0.314393013715744,
-0.35200798511505127,
1.279765009880066,
0.0726659968495369,
-1.6744790077209473,
0.7581409811973572,
-0.45887500047683716,
-2.4719419479370117,
0.01840599998831749,
0.6205589771270752,
-3.7592248916625977,
-0.49324700236320496,
... | [
-297032.375
] | [
19.486127853393555,
9.977717399597168,
-7.559021949768066,
-10.111808776855469,
8.739243507385254,
0.1766766607761383,
-8.281600952148438,
6.273787975311279,
-2.5404293537139893,
-2.564164876937866,
-3.086817741394043,
4.125006675720215,
10.868444442749023,
3.852881908416748,
3.970361232... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
2.3552980422973633,
-1.2762939929962158,
0.3170419931411743,
2.1338019371032715,
0.21660900115966797,
0.03421200066804886,
-0.328108012676239,
-0.03728000074625015,
-0.001066999975591898,
-1.83877694606781,
-1.613239049911499,
-0.13532499969005585,
-2.5698299407958984,
-0.4249100089073181,... | [
-297080.65625
] | [
-58.01564025878906,
20.142864227294922,
-125.06466674804688,
66.29305267333984,
18.88872528076172,
-65.16346740722656,
-101.09600830078125,
-135.50350952148438,
0.12786708772182465,
-26.56743049621582,
28.353805541992188,
-10.745304107666016,
199.60682678222656,
-80.95169067382812,
-1.35... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.27614688873291,
0.5746930241584778,
-0.2236589938402176,
-1.9838310480117798,
-0.14053300023078918,
0.06988199800252914,
0.42500001192092896,
-0.14755600690841675,
-0.23452700674533844,
2.081131935119629,
-1.511667013168335,
-0.12688599526882172,
2.5969040393829346,
-0.2629280090332031,... | [
-297081.125
] | [
51.4766960144043,
-109.40455627441406,
-133.09193420410156,
-70.39057922363281,
-83.56416320800781,
94.22600555419922,
-30.97853660583496,
-19.065385818481445,
5.895967483520508,
-73.00753021240234,
168.60418701171875,
22.839597702026367,
30.575260162353516,
108.76998901367188,
29.976604... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-1.7506400346755981,
0.2420790046453476,
1.4986690282821655,
-1.990002989768982,
-0.21139700710773468,
0.018017999827861786,
0.47458499670028687,
-0.41753798723220825,
-0.3795650005340576,
2.4561779499053955,
-1.0328480005264282,
0.32325100898742676,
2.367572069168091,
0.3510949909687042,
... | [
-297096.71875
] | [
-36.875526428222656,
-23.13934898376465,
29.58745574951172,
-37.96690368652344,
8.811058044433594,
-7.0606513023376465,
-89.63230895996094,
-140.83712768554688,
-25.70654296875,
-91.07978057861328,
52.41545486450195,
-28.112531661987305,
7.856889724731445,
-52.284080505371094,
8.41516399... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.2480640411376953,
-0.3265109956264496,
-0.3407210111618042,
-1.8703429698944092,
-0.1134679988026619,
0.289002001285553,
0.5110359787940979,
-0.530239999294281,
-0.15498599410057068,
2.569962978363037,
-0.9059270024299622,
0.2956230044364929,
2.4534339904785156,
0.42203500866889954,
0... | [
-297051.375
] | [
84.16329956054688,
-182.50479125976562,
275.2657165527344,
-39.49312973022461,
-65.11048889160156,
-148.80020141601562,
23.69146728515625,
9.524702072143555,
-13.633925437927246,
52.42633819580078,
-92.59569549560547,
-15.349565505981445,
98.70207214355469,
80.37750244140625,
5.432039737... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.2805099487304688,
0.6287429928779602,
-0.22512400150299072,
2.013232946395874,
-0.17374199628829956,
0.06097299978137016,
-0.39323800802230835,
-0.19148699939250946,
-0.13573700189590454,
-2.0844430923461914,
-1.5248969793319702,
-0.14914999902248383,
-2.5684919357299805,
-0.258208006620... | [
-297069.28125
] | [
34.43661117553711,
38.361751556396484,
5.998449802398682,
23.022274017333984,
-37.839962005615234,
23.07343864440918,
-36.632572174072266,
59.92242431640625,
-17.089786529541016,
22.61341667175293,
119.23090362548828,
19.864782333374023,
75.27086639404297,
-1.8818517923355103,
-27.140245... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-1.8686139583587646,
0.370959997177124,
1.4170180559158325,
-2.0620570182800293,
-0.1797890067100525,
0.034384001046419144,
0.44775301218032837,
-0.4413290023803711,
-0.33115801215171814,
2.3802859783172607,
-1.1235979795455933,
0.3489829897880554,
2.4583640098571777,
0.18299800157546997,
... | [
-297061.1875
] | [
226.2266387939453,
66.71986389160156,
-219.61509704589844,
44.95927047729492,
-27.689640045166016,
-15.280675888061523,
10.22263240814209,
1.4609018564224243,
1.5319539308547974,
-69.17850494384766,
-11.528725624084473,
-40.59330749511719,
-201.765869140625,
-42.85873794555664,
-71.18699... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-1.788404941558838,
0.8614169955253601,
1.135491967201233,
-1.9545929431915283,
-0.2013700008392334,
0.059918999671936035,
0.4648340046405792,
-0.5674949884414673,
-0.2885119915008545,
2.4654219150543213,
-1.0505239963531494,
0.38572901487350464,
2.3828070163726807,
0.33831098675727844,
... | [
-297095.6875
] | [
21.41834259033203,
-64.01251983642578,
70.21576690673828,
-97.11479187011719,
-27.60908317565918,
-35.82456970214844,
-21.667118072509766,
45.141273498535156,
-1.8968867063522339,
-118.95600128173828,
139.67027282714844,
-40.86481475830078,
36.92345428466797,
36.832462310791016,
-12.5916... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.189018964767456,
0.7801499962806702,
0.09446500241756439,
-2.073456048965454,
-0.1986750066280365,
-0.035013001412153244,
0.4151790142059326,
-0.1803479939699173,
0.09984000027179718,
2.0640459060668945,
-1.520385980606079,
0.06691499799489975,
2.628448963165283,
-0.19951699674129486,
... | [
-297060.65625
] | [
129.24090576171875,
114.89871215820312,
61.916996002197266,
16.42316436767578,
-18.362077713012695,
-3.805910348892212,
-24.512432098388672,
34.212467193603516,
-15.708880424499512,
72.3841323852539,
-13.440385818481445,
-15.718626976013184,
-164.7911834716797,
-153.4162139892578,
-15.19... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.3052239418029785,
-0.6278200149536133,
0.13188999891281128,
1.9179350137710571,
0.05306600034236908,
-0.09146899729967117,
-0.5231289863586426,
-0.5978299975395203,
0.12487500160932541,
-2.563318967819214,
-0.9885669946670532,
-0.26013800501823425,
-2.4409470558166504,
0.37220299243927,
... | [
-297082.15625
] | [
-187.05703735351562,
-247.29595947265625,
-57.83159255981445,
-52.44940948486328,
-19.359060287475586,
-23.61027717590332,
27.061386108398438,
36.03374481201172,
4.592402458190918,
4.662755012512207,
-0.06406279653310776,
14.79422664642334,
-107.16944885253906,
-56.61812210083008,
-40.48... |
[H+:13].[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C-:6]([H:14])[H:15])[H:12] | [
2.025873899459839,
-0.9124640226364136,
1.0923199653625488,
2.085520029067993,
0.09550199657678604,
-0.011032000184059143,
-0.32537999749183655,
-0.10803499817848206,
-0.3249180018901825,
-1.931812047958374,
-1.537564992904663,
-0.24122600257396698,
-2.4984490871429443,
-0.3534959852695465... | [
-297095.03125
] | [
-25.759546279907227,
-58.56937789916992,
28.952791213989258,
32.52293014526367,
36.19272994995117,
-35.941593170166016,
-48.19086456298828,
5.139382839202881,
10.145041465759277,
55.737022399902344,
55.46611022949219,
4.686911582946777,
-24.272554397583008,
18.45962142944336,
-5.56152439... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.3504600524902344,
-0.37659499049186707,
-0.2734520137310028,
1.8722670078277588,
-0.09657499939203262,
0.2346380054950714,
-0.46768200397491455,
-0.4805540144443512,
-0.22645600140094757,
-2.5108039379119873,
-1.0141470432281494,
0.2448350042104721,
-2.529015064239502,
0.369486004114151,... | [
-297105.8125
] | [
-18.109289169311523,
56.325767517089844,
-64.91004180908203,
13.768142700195312,
17.308162689208984,
13.051454544067383,
-100.0069808959961,
-72.82606506347656,
43.48138427734375,
16.209930419921875,
-5.725170135498047,
-5.60460901260376,
-35.61229705810547,
20.26629066467285,
-1.8873955... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.2143149375915527,
-0.5601339936256409,
-0.23830699920654297,
-1.8956279754638672,
-0.013691999949514866,
0.19277699291706085,
0.49142101407051086,
-0.4723210036754608,
-0.17169299721717834,
2.6077849864959717,
-0.9448680281639099,
0.2821280062198639,
2.4973690509796143,
0.40971401333808... | [
-297099.03125
] | [
-13.645648002624512,
96.92451477050781,
-39.02022933959961,
24.487693786621094,
-100.70599365234375,
-58.89115524291992,
67.3095932006836,
-115.48509979248047,
17.23021697998047,
-146.2025909423828,
48.236595153808594,
-45.29780960083008,
-95.99456787109375,
-127.0182876586914,
-13.78029... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.277090072631836,
-0.19763000309467316,
-0.37958699464797974,
-1.8800740242004395,
-0.15487900376319885,
0.23330999910831451,
0.5096610188484192,
-0.4319779872894287,
-0.23780499398708344,
2.4926679134368896,
-0.9621589779853821,
0.2546840012073517,
2.499969959259033,
0.3087509870529175,... | [
-297092.34375
] | [
23.317306518554688,
-17.355865478515625,
-79.96785736083984,
-29.246238708496094,
-17.7880859375,
-78.43115234375,
-37.451759338378906,
-98.9847412109375,
2.7261765003204346,
28.942678451538086,
-177.90252685546875,
-37.35524368286133,
-23.889448165893555,
85.57584381103516,
-2.767905473... |
[H+:7].[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[C:1]([H:8])[H:9])[O-:19])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.2155840396881104,
-0.4861519932746887,
-0.26325199007987976,
-1.8671120405197144,
-0.06777700036764145,
0.20803000032901764,
0.48333001136779785,
-0.5467110276222229,
-0.1581069976091385,
2.584547996520996,
-0.8863099813461304,
0.2395150065422058,
2.4452130794525146,
0.4066999852657318,... | [
-297095.28125
] | [
-97.90750885009766,
69.90805053710938,
-30.561901092529297,
4.1200666427612305,
-53.56785202026367,
-56.781429290771484,
110.11217498779297,
-9.094014167785645,
27.01134490966797,
54.54523468017578,
-93.87601470947266,
29.83619499206543,
42.327274322509766,
98.54452514648438,
-11.1598834... |
[H:14][C:5]1([C:6]2=[C:2]([N:16]=[N:17][N:18]2[C:3]([C:4]1([H:12])[H:13])([H:10])[H:11])[C:1]([H:8])([H:9])[O:19][H:7])[H:15] | [
2.4595589637756348,
-0.015371999703347683,
-0.10483600199222565,
1.054407000541687,
0.501820981502533,
0.0003389999910723418,
-2.4213991165161133,
0.25891101360321045,
-0.0033499998971819878,
-2.219836950302124,
-1.3190070390701294,
0.15864400565624237,
-0.7318350076675415,
-1.581910967826... | [
-297021
] | [
-25.969200134277344,
64.19348907470703,
53.23257827758789,
58.108306884765625,
4.222764492034912,
-13.896041870117188,
-42.073856353759766,
-17.713748931884766,
-22.26227378845215,
188.347412109375,
131.80345153808594,
198.8199005126953,
-52.050621032714844,
146.38699340820312,
184.66839... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
1.8973489999771118,
-0.1776369959115982,
1.455793023109436,
2.069732904434204,
-0.10115599632263184,
-0.010195000097155571,
-0.48044899106025696,
-0.3447900116443634,
-0.35139501094818115,
-2.3333070278167725,
-1.196982979774475,
0.14784100651741028,
-2.475248098373413,
0.18481400609016418... | [
-297102.9375
] | [
39.308860778808594,
151.26133728027344,
53.10986328125,
-43.307167053222656,
-6.983273983001709,
-44.58061981201172,
103.18433380126953,
-97.47919464111328,
-38.901248931884766,
-55.78458023071289,
51.39970397949219,
23.16710090637207,
-12.181785583496094,
22.47713851928711,
5.6879673004... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-2.4227120876312256,
-1.3010749816894531,
0.22256599366664886,
-2.1420888900756836,
0.20441100001335144,
0.05516999959945679,
0.37539801001548767,
-0.14188799262046814,
-0.06645800173282623,
1.8507479429244995,
-1.6584579944610596,
-0.10418900102376938,
2.585803985595703,
-0.44401699304580... | [
-297111.0625
] | [
-64.5223617553711,
106.50965881347656,
103.83885192871094,
-30.76268768310547,
37.41790771484375,
-28.384227752685547,
-14.450939178466797,
87.70838165283203,
12.996261596679688,
-13.888116836547852,
252.72935485839844,
2.460972309112549,
-89.39924621582031,
-37.8988037109375,
-1.1041523... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.3176519870758057,
0.35225799679756165,
-0.37949100136756897,
-1.9665520191192627,
-0.090317003428936,
0.21685799956321716,
0.4477260112762451,
-0.17664100229740143,
-0.28074899315834045,
2.098500967025757,
-1.4627000093460083,
-0.1162939965724945,
2.5579938888549805,
-0.1296260058879852... | [
-297098.375
] | [
8.066932678222656,
-40.205780029296875,
-147.66876220703125,
2.946096420288086,
-29.77648162841797,
0.24538788199424744,
-57.33368682861328,
-7.910953521728516,
-16.983928680419922,
15.72707462310791,
-37.50625228881836,
-12.853260040283203,
-59.3572998046875,
-144.94973754882812,
-21.03... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-2.423823118209839,
-1.270050048828125,
-0.11065299808979034,
-2.106868028640747,
0.28157898783683777,
0.038458000868558884,
0.3890250027179718,
-0.13360799849033356,
0.07591000199317932,
1.861083984375,
-1.640794038772583,
-0.02054700069129467,
2.572113037109375,
-0.4518280029296875,
-0... | [
-297101.78125
] | [
-17.78843116760254,
-2.799928665161133,
-10.19534969329834,
14.494425773620605,
-112.72166442871094,
-16.70646095275879,
-15.499378204345703,
87.61377716064453,
35.18999481201172,
21.966678619384766,
19.509309768676758,
-8.298225402832031,
8.168601989746094,
16.29624366760254,
25.6845569... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
2.3695809841156006,
-1.231539011001587,
0.30022498965263367,
2.169466018676758,
0.19701500236988068,
0.05260799825191498,
-0.3751699924468994,
-0.08507400006055832,
-0.09554299712181091,
-1.8286319971084595,
-1.6504130363464355,
-0.08980599790811539,
-2.5715389251708984,
-0.486524999141693... | [
-297097.1875
] | [
126.62512969970703,
65.2983169555664,
-2.333894968032837,
-100.38117218017578,
-45.81265640258789,
-30.89548683166504,
36.62120056152344,
-28.730072021484375,
-11.20412540435791,
56.18986511230469,
232.70411682128906,
14.709571838378906,
44.115238189697266,
-15.755277633666992,
-7.261910... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.305241107940674,
0.4241980016231537,
-0.25637298822402954,
1.97427499294281,
-0.16777899861335754,
0.1348859965801239,
-0.3866040110588074,
-0.2528739869594574,
-0.2515450119972229,
-2.1548969745635986,
-1.3331589698791504,
-0.17795400321483612,
-2.605289936065674,
-0.14625799655914307,
... | [
-297084.75
] | [
-123.63995361328125,
-37.62831497192383,
-185.85626220703125,
11.89461898803711,
-107.0212173461914,
66.2611083984375,
-34.571929931640625,
108.74018859863281,
-7.869974136352539,
-42.417030334472656,
-80.21354675292969,
-4.843477725982666,
39.92953872680664,
60.880584716796875,
-4.14284... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.3258190155029297,
0.5165010094642639,
-0.46853598952293396,
2.016995906829834,
-0.15588299930095673,
0.0882439985871315,
-0.4071739912033081,
-0.09203100204467773,
-0.09754200279712677,
-1.9790370464324951,
-1.4887399673461914,
-0.23973900079727173,
-2.591533899307251,
-0.391757994890213... | [
-297069.59375
] | [
-55.75795364379883,
-73.1286849975586,
-68.1554946899414,
22.32122802734375,
-10.791539192199707,
53.10523986816406,
-31.89213752746582,
-13.7204008102417,
3.506192922592163,
31.69307518005371,
-134.5995330810547,
-5.432507038116455,
149.6602783203125,
79.9698257446289,
-5.25989437103271... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.2459959983825684,
-0.5957170128822327,
-0.1523600071668625,
1.9073460102081299,
-0.03139299899339676,
0.14893700182437897,
-0.5367760062217712,
-0.5699930191040039,
-0.1559319943189621,
-2.5654709339141846,
-0.9921209812164307,
0.26343101263046265,
-2.4920549392700195,
0.3438319861888885... | [
-297038.40625
] | [
6.52094030380249,
164.22134399414062,
273.19921875,
-6.387285232543945,
83.71844482421875,
12.90671443939209,
118.6175308227539,
162.7421112060547,
-26.611326217651367,
-53.35581970214844,
-40.57503890991211,
13.956787109375,
-53.9888801574707,
62.643218994140625,
24.750261306762695,
2... |
[H+:11].[H:12][C:5]1=[C-:4][N:17]=[C:3]([N:18]1[C:6]([H:13])([H:14])[H:15])[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9] | [
-3.299099922180176,
0.4912729859352112,
-0.2959839999675751,
-1.999580979347229,
-0.1700890064239502,
0.12694400548934937,
0.41023099422454834,
-0.1926420032978058,
-0.20388899743556976,
2.0941638946533203,
-1.4025830030441284,
-0.11416400223970413,
2.625976085662842,
-0.1761379987001419,
... | [
-297116.5625
] | [
4.464790344238281,
-48.278297424316406,
-68.22128295898438,
-21.766756057739258,
-48.720359802246094,
33.507240295410156,
-10.865696907043457,
17.611520767211914,
-20.891212463378906,
54.53731155395508,
-117.048828125,
-44.3634147644043,
-54.7012825012207,
12.647075653076172,
3.526029348... |
[H+:8].[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[C:1]([H:7])[H:9])[O-:19])[C:6]([H:13])([H:14])[H:15])[H:12] | [
2.3904569149017334,
1.1028649806976318,
0.5897539854049683,
2.163093090057373,
-0.21627600491046906,
-0.034742001444101334,
-0.31529098749160767,
0.08906000107526779,
-0.03687100112438202,
-1.8092319965362549,
1.7248330116271973,
-0.2061080038547516,
-2.5068140029907227,
0.4672650098800659... | [
-297077.40625
] | [
50.524166107177734,
101.24490356445312,
-37.970760345458984,
-21.908042907714844,
-41.4725456237793,
-37.36845016479492,
-43.595890045166016,
-39.02853012084961,
8.239521980285645,
23.77544593811035,
-179.16844177246094,
6.1911540031433105,
-50.560951232910156,
57.606346130371094,
6.8621... |
[H+:14].[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C-:6]([H:13])[H:15])[H:12] | [
-3.283879041671753,
-0.5375800132751465,
0.09949800372123718,
-1.858288049697876,
-0.008999000303447247,
-0.09101399779319763,
0.48890799283981323,
-0.5895730257034302,
0.18035699427127838,
2.547851085662842,
-1.0092699527740479,
-0.2506519854068756,
2.5334630012512207,
0.3681569993495941,... | [
-297059.53125
] | [
129.82110595703125,
-39.00971221923828,
166.4491424560547,
-39.35812759399414,
57.255672454833984,
-107.43036651611328,
10.847192764282227,
89.75031280517578,
-3.173968553543091,
58.214988708496094,
-37.996150970458984,
-35.2078971862793,
-33.22797393798828,
5.716098308563232,
27.4389801... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
2.462981939315796,
-1.1155250072479248,
0.5932620167732239,
2.0683629512786865,
0.2772499918937683,
-0.07037899643182755,
-0.38777199387550354,
-0.11434999853372574,
-0.04297399893403053,
-1.731626033782959,
-1.6627490520477295,
-0.22425100207328796,
-2.5001230239868164,
-0.515506029129028... | [
-297089.65625
] | [
17.84068489074707,
93.67707824707031,
51.56864547729492,
75.46295166015625,
-36.27445602416992,
7.363539695739746,
92.86708068847656,
17.917882919311523,
0.07240741699934006,
-68.25001525878906,
-86.4287109375,
-3.1701714992523193,
-22.79889678955078,
-18.695446014404297,
0.8303177952766... |
[H:14][C:5]1([C:6]2=[C:2]([N:16]=[N:17][N:18]2[C:3]([C:4]1([H:12])[H:13])([H:10])[H:11])[C:1]([H:8])([H:9])[O:19][H:7])[H:15] | [
2.373944044113159,
-0.3970069885253906,
-0.5071730017662048,
1.065271019935608,
0.283735990524292,
-0.2628389894962311,
-2.4520649909973145,
0.3744199872016907,
0.13446399569511414,
-2.440809965133667,
-1.143306016921997,
0.2563590109348297,
-1.035343050956726,
-1.5032800436019897,
-0.31... | [
-297065.90625
] | [
-32.49830627441406,
-73.53026580810547,
-7.276655673980713,
-32.72563171386719,
-48.82084655761719,
-7.091980457305908,
-12.173295021057129,
62.745391845703125,
-40.4743766784668,
137.6147003173828,
96.11848449707031,
-33.31464767456055,
57.538578033447266,
-93.93859100341797,
15.9147520... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.2265069484710693,
0.544838011264801,
-0.286314994096756,
2.030869960784912,
-0.17906500399112701,
0.0925619974732399,
-0.40615200996398926,
-0.106734998524189,
-0.16013699769973755,
-2.035536050796509,
-1.4936109781265259,
-0.18708500266075134,
-2.6282289028167725,
-0.18930499255657196,
... | [
-297081.375
] | [
110.43672943115234,
30.952775955200195,
67.05255126953125,
-30.387685775756836,
-76.82501983642578,
49.7136116027832,
-60.34733581542969,
-78.83657836914062,
6.807188987731934,
-98.07945251464844,
41.461029052734375,
29.425878524780273,
62.714168548583984,
-51.7281494140625,
-22.96226310... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.287264108657837,
-0.5897570252418518,
0.12211299687623978,
1.8599079847335815,
0.02900799922645092,
-0.13576500117778778,
-0.5683479905128479,
-0.5304290056228638,
0.1367350071668625,
-2.4960761070251465,
-1.0371689796447754,
-0.29763999581336975,
-2.4752509593963623,
0.3135800063610077,... | [
-297089.21875
] | [
22.09226417541504,
41.39118576049805,
-116.6997299194336,
48.317386627197266,
-122.54097747802734,
81.11152648925781,
109.14436340332031,
-60.291744232177734,
36.71368408203125,
-18.63673210144043,
16.305532455444336,
19.802696228027344,
-41.824302673339844,
87.24537658691406,
10.2343091... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.2590980529785156,
0.4914630055427551,
-0.3175159990787506,
1.9773800373077393,
-0.2358420044183731,
0.13961100578308105,
-0.44025200605392456,
-0.2313160002231598,
-0.2587459981441498,
-2.147188901901245,
-1.4229929447174072,
-0.12234199792146683,
-2.5440831184387207,
-0.1293939948081970... | [
-297094.6875
] | [
85.71073913574219,
-78.60465240478516,
-19.600112915039062,
29.06940460205078,
80.0159912109375,
-23.151561737060547,
60.531131744384766,
23.359718322753906,
-17.334684371948242,
20.68787384033203,
98.89962005615234,
0.8386683464050293,
-66.390869140625,
3.280993700027466,
23.40587234497... |
[H+:14].[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C-:6]([H:13])[H:15])[H:12] | [
3.242724895477295,
0.7552149891853333,
0.11316700279712677,
2.1210711002349854,
-0.18838700652122498,
-0.05158599838614464,
-0.4383459985256195,
-0.20983900129795074,
0.025311000645160675,
-2.070472002029419,
-1.4200619459152222,
0.034779999405145645,
-2.621954917907715,
-0.226719006896018... | [
-297074.5
] | [
10.124911308288574,
-113.93038177490234,
-259.8889465332031,
-59.69833755493164,
-25.23678207397461,
19.215030670166016,
35.08798599243164,
101.09908294677734,
20.02573013305664,
-51.09367370605469,
-139.52825927734375,
18.09674072265625,
-85.78433227539062,
35.489742279052734,
-14.56555... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.2976269721984863,
0.421999990940094,
-0.3733780086040497,
-2.0556089878082275,
-0.1446399986743927,
0.2225009948015213,
0.4353860020637512,
-0.15908899903297424,
-0.18787899613380432,
2.0813589096069336,
-1.4410890340805054,
-0.16243599355220795,
2.550513982772827,
-0.27060601115226746,... | [
-297018.96875
] | [
88.10972595214844,
-91.34883117675781,
-115.7496566772461,
42.646812438964844,
57.554466247558594,
-108.78949737548828,
-74.25871276855469,
-12.642230987548828,
-30.98373031616211,
6.782075881958008,
-135.5923614501953,
-20.877836227416992,
-274.4249267578125,
-53.170654296875,
-14.01381... |
[H+:8].[H:13][C:4]1=[C:3]([N:16]([C:5](=[N:17]1)/[C:6](=[N:18]/[O:19][H:15])/[H:14])[C:2]([H:10])([H:11])[C-:1]([H:7])[H:9])[H:12] | [
-2.149446964263916,
-2.00826096534729,
0.6679509878158569,
-1.5153069496154785,
-1.310683012008667,
-0.5726230144500732,
-1.9567409753799438,
1.0694329738616943,
-0.15547600388526917,
-1.1215670108795166,
2.1997509002685547,
0.17715899646282196,
0.1723019927740097,
0.48869600892066956,
-... | [
-297025.53125
] | [
-11.027290344238281,
-65.84537506103516,
-51.771366119384766,
10.714530944824219,
-49.203712463378906,
9.340357780456543,
-13.043012619018555,
-7.91202449798584,
8.620996475219727,
40.805458068847656,
-236.2708282470703,
-74.96753692626953,
25.010700225830078,
38.82829666137695,
-15.3067... |
[H+:8].[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[C:1]([H:7])[H:9])[O-:19])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.2708520889282227,
0.508184015750885,
-0.28597399592399597,
-1.9660240411758423,
-0.20024000108242035,
0.1545960009098053,
0.42214998602867126,
-0.15692199766635895,
-0.242248997092247,
2.0750770568847656,
-1.5042940378189087,
-0.1742119938135147,
2.59073805809021,
-0.16361400485038757,
... | [
-297092.5
] | [
21.763259887695312,
123.02519226074219,
26.133634567260742,
-86.07868194580078,
100.49920654296875,
-75.22065734863281,
-9.756176948547363,
-10.473479270935059,
6.893446922302246,
-18.96842384338379,
82.73974609375,
20.9932861328125,
-2.2908437252044678,
-127.32321166992188,
-31.00741577... |
[H+:13].[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C-:6]([H:14])[H:15])[H:12] | [
1.6701200008392334,
0.22956900298595428,
1.4503170251846313,
2.014631986618042,
-0.20762699842453003,
0.05529800057411194,
-0.4456480145454407,
-0.527957022190094,
-0.36490899324417114,
-2.412278890609741,
-1.0044959783554077,
0.29517999291419983,
-2.4385769367218018,
0.356099009513855,
... | [
-297087.6875
] | [
-18.953054428100586,
79.3140640258789,
-59.38410949707031,
8.526773452758789,
-16.531408309936523,
-43.899749755859375,
5.219119548797607,
57.64546203613281,
18.99047088623047,
-88.15927124023438,
-9.238035202026367,
5.639546871185303,
159.83636474609375,
-89.87339782714844,
-53.23291778... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.2642600536346436,
-0.5292289853096008,
-0.2782849967479706,
-1.8585749864578247,
-0.07690700143575668,
0.19683000445365906,
0.5472170114517212,
-0.5245710015296936,
-0.12608200311660767,
2.5369749069213867,
-0.9068729877471924,
0.2525799870491028,
2.461214065551758,
0.4494189918041229,
... | [
-297060.0625
] | [
-6.96136474609375,
140.24118041992188,
141.5117950439453,
-42.17744827270508,
-14.138590812683105,
-11.50347900390625,
-25.769752502441406,
-79.60281372070312,
-6.56556510925293,
143.33262634277344,
-57.490478515625,
32.43168258666992,
-90.49874114990234,
-151.84266662597656,
10.56347179... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.234400987625122,
0.6503530144691467,
-0.19627200067043304,
-2.011949062347412,
-0.2522580027580261,
0.0917150005698204,
0.4328620135784149,
-0.14987599849700928,
-0.15056300163269043,
2.049433946609497,
-1.4819730520248413,
-0.16970500349998474,
2.579798936843872,
-0.23675699532032013,
... | [
-297071.125
] | [
-98.04315185546875,
41.21672439575195,
-11.363164901733398,
4.066779136657715,
151.4913787841797,
-74.4104232788086,
-23.016775131225586,
51.79859161376953,
-18.02422332763672,
64.1445083618164,
-29.02469253540039,
23.55710220336914,
14.660858154296875,
8.963610649108887,
-22.94231986999... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.285370111465454,
0.41168299317359924,
-0.3869119882583618,
-2.0545339584350586,
-0.09552600234746933,
0.13004299998283386,
0.44653499126434326,
-0.231453999876976,
-0.30686500668525696,
2.045452117919922,
-1.5075119733810425,
-0.08628500252962112,
2.518842935562134,
-0.1916539967060089,... | [
-297094.75
] | [
-37.66517639160156,
-116.60600280761719,
-96.27516174316406,
93.1746597290039,
-103.61522674560547,
118.79412078857422,
-70.48162841796875,
105.78949737548828,
-4.495733261108398,
55.70210266113281,
21.48972511291504,
-4.200040340423584,
89.07347106933594,
-51.03638458251953,
2.992590188... |
[H+:14].[H:15][C-:6]1[C@@:4]([C:5]1([H:12])[H:13])([H:11])[N:18]2[C:2](=[N:16][N:17]([C:3]2=[O:19])[H:10])[C:1]([H:7])([H:8])[H:9] | [
1.4732550382614136,
2.1405889987945557,
-0.08086899667978287,
1.2816460132598877,
0.7075099945068359,
0.004296000115573406,
0.21628600358963013,
-1.253330945968628,
-0.06363800168037415,
-1.1891390085220337,
0.824400007724762,
-0.2773450016975403,
-2.480998992919922,
0.05149099975824356,
... | [
-297093.28125
] | [
33.22462463378906,
28.18564224243164,
-21.104867935180664,
-4.648825168609619,
-11.541616439819336,
11.209486961364746,
42.14350891113281,
-6.152538776397705,
20.876953125,
-8.911764144897461,
-123.60311126708984,
71.93753051757812,
-3.2794389724731445,
52.28347396850586,
-10.26829338073... |
[H+:13].[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C-:6]([H:14])[H:15])[H:12] | [
-3.245206117630005,
-0.4423440098762512,
-0.25336599349975586,
-1.8773859739303589,
-0.07691500335931778,
0.22936700284481049,
0.46168598532676697,
-0.5621309876441956,
-0.16996000707149506,
2.5618948936462402,
-0.9674310088157654,
0.2652739882469177,
2.489957094192505,
0.3946320116519928,... | [
-297069.46875
] | [
99.253173828125,
159.77877807617188,
-161.79037475585938,
11.051239013671875,
4.5122575759887695,
-28.371543884277344,
102.33906555175781,
7.66552209854126,
8.630265235900879,
71.2414779663086,
18.460622787475586,
1.3004366159439087,
9.871444702148438,
48.88631057739258,
-24.967782974243... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.27272891998291,
0.4601860046386719,
-0.32787299156188965,
-1.971642017364502,
-0.23644199967384338,
0.17258599400520325,
0.4329949915409088,
-0.15405899286270142,
-0.23915299773216248,
2.178030014038086,
-1.400452971458435,
-0.12980499863624573,
2.5809860229492188,
-0.17283999919891357,... | [
-297062.90625
] | [
-8.66430950164795,
-35.22528076171875,
198.3743896484375,
-14.846436500549316,
119.75277709960938,
-139.34860229492188,
-9.788735389709473,
-26.9541015625,
-39.443424224853516,
-40.32855224609375,
-91.93980407714844,
-27.39396095275879,
-275.3238525390625,
-77.93492889404297,
-43.9155960... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.29177188873291,
0.5061169862747192,
-0.2475540041923523,
-2.0374929904937744,
-0.1788419932126999,
0.16948099434375763,
0.4388589859008789,
-0.19198399782180786,
-0.20846399664878845,
2.0650930404663086,
-1.453577995300293,
-0.13134300708770752,
2.6038150787353516,
-0.20565399527549744,... | [
-297095.65625
] | [
50.84745788574219,
40.37609100341797,
-188.35841369628906,
12.720298767089844,
101.80325317382812,
-89.80575561523438,
-88.10887145996094,
81.87019348144531,
-11.254767417907715,
78.79034423828125,
-51.72316360473633,
-28.28014373779297,
45.21334457397461,
14.725939750671387,
5.684496402... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.283473014831543,
0.46970200538635254,
-0.3525800108909607,
1.999838948249817,
-0.21671199798583984,
0.1743520051240921,
-0.41497498750686646,
-0.2449129968881607,
-0.3116219937801361,
-2.130458116531372,
-1.308454990386963,
-0.1597519963979721,
-2.5943329334259033,
-0.16781100630760193,
... | [
-297104.375
] | [
29.330217361450195,
1.287807583808899,
112.12727355957031,
26.69321632385254,
24.920711517333984,
-46.13212203979492,
7.938880920410156,
87.82331085205078,
35.324058532714844,
-111.03314208984375,
-233.98826599121094,
-7.592069625854492,
-40.08869552612305,
185.61705017089844,
50.7222061... |
[H+:9].[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[C:1]([H:7])[H:8])[O-:19])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-1.7943710088729858,
0.4699549973011017,
1.391847014427185,
-2.0452260971069336,
-0.14512799680233002,
-0.04772999882698059,
0.4373140037059784,
-0.466823011636734,
-0.2929159998893738,
2.3832030296325684,
-1.1706210374832153,
0.34328100085258484,
2.3844339847564697,
0.2237360030412674,
... | [
-297103.71875
] | [
-72.53775024414062,
-86.18892669677734,
41.573211669921875,
61.7010612487793,
17.00490951538086,
79.7802505493164,
-52.89283752441406,
23.164560317993164,
-16.346839904785156,
-59.63361740112305,
26.263687133789062,
-21.925262451171875,
132.65467834472656,
-10.858966827392578,
53.6393547... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.268587112426758,
-0.5744479894638062,
-0.19579899311065674,
-1.8351589441299438,
-0.006391000002622604,
0.182001993060112,
0.5379419922828674,
-0.53712397813797,
-0.12488800287246704,
2.5159499645233154,
-1.035586953163147,
0.2243250012397766,
2.4777650833129883,
0.33890101313591003,
... | [
-297114.15625
] | [
28.637102127075195,
-16.69306182861328,
115.03309631347656,
-51.765403747558594,
-59.95476150512695,
-39.96250915527344,
-108.24800109863281,
2.562202215194702,
-28.804485321044922,
55.590415954589844,
33.02494812011719,
14.532690048217773,
-44.92116928100586,
-49.01752471923828,
-22.048... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.307634115219116,
0.5920569896697998,
-0.2949390113353729,
-1.9823559522628784,
-0.11944399774074554,
0.1834239959716797,
0.41903600096702576,
-0.15209899842739105,
-0.1741970032453537,
2.1082661151885986,
-1.4366589784622192,
-0.18644599616527557,
2.5566890239715576,
-0.2278849929571151... | [
-297107
] | [
0.8941956162452698,
-36.33234786987305,
85.75981903076172,
-31.804107666015625,
-36.59323501586914,
-41.733924865722656,
-26.479440689086914,
-35.752376556396484,
-24.201412200927734,
-35.28842544555664,
-56.09090805053711,
2.303708791732788,
54.08417510986328,
48.13442611694336,
0.52573... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.304176092147827,
-0.5848850011825562,
0.07395400106906891,
-1.9399110078811646,
0.01460300013422966,
-0.07191599905490875,
0.4988510012626648,
-0.5698699951171875,
0.09569499641656876,
2.598464012145996,
-1.0613969564437866,
-0.24230100214481354,
2.483304023742676,
0.38113299012184143,
... | [
-297085.5
] | [
-9.86121654510498,
15.36371898651123,
28.214540481567383,
94.29954528808594,
54.86144256591797,
-77.46145629882812,
40.584503173828125,
-3.971740245819092,
25.68965721130371,
-293.8581237792969,
220.0946807861328,
94.85517883300781,
-30.94199562072754,
-150.8783721923828,
12.999029159545... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.261924982070923,
0.7101399898529053,
-0.13962900638580322,
2.09489107131958,
-0.14918799698352814,
0.03384700044989586,
-0.4490559995174408,
-0.1917400062084198,
-0.08988499641418457,
-2.0541059970855713,
-1.5002779960632324,
-0.09330099821090698,
-2.603624105453491,
-0.2115889936685562,... | [
-297073.3125
] | [
-137.701904296875,
77.87603759765625,
129.87611389160156,
-85.65547943115234,
-108.39664459228516,
-6.1708879470825195,
7.886396408081055,
25.064720153808594,
-8.534510612487793,
-110.86192321777344,
-13.955827713012695,
27.420333862304688,
-46.69600296020508,
-5.590795040130615,
9.21446... |
[H+:11].[H:12][C:5]1=[C-:4][N:17]=[C:3]([N:18]1[C:6]([H:13])([H:14])[H:15])[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9] | [
-3.2857580184936523,
0.5035039782524109,
-0.36172598600387573,
-2.039038896560669,
-0.12399400025606155,
0.16723600029945374,
0.46332401037216187,
-0.1634639948606491,
-0.2552010118961334,
2.0464999675750732,
-1.4744139909744263,
-0.19889399409294128,
2.5137579441070557,
-0.235452994704246... | [
-297059.46875
] | [
41.52949142456055,
40.501075744628906,
-49.515174865722656,
78.23423767089844,
-54.09529495239258,
11.095826148986816,
-80.9254150390625,
9.762602806091309,
10.825779914855957,
29.712608337402344,
-100.05064392089844,
17.40605926513672,
105.5401611328125,
5.556876182556152,
0.42522120475... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-1.9007149934768677,
-0.11371900141239166,
1.522089958190918,
-2.0227010250091553,
-0.06516200304031372,
-0.028866000473499298,
0.3805600106716156,
-0.44368401169776917,
-0.27595698833465576,
2.3242509365081787,
-1.1992939710617065,
0.13436099886894226,
2.510560989379883,
0.186195999383926... | [
-297081.28125
] | [
260.4483337402344,
-24.692480087280273,
-198.47291564941406,
-66.10928344726562,
-33.433258056640625,
-13.157953262329102,
4.337745189666748,
84.07908630371094,
-27.173768997192383,
-8.190260887145996,
88.14439392089844,
6.260299205780029,
-56.155982971191406,
-32.82904052734375,
-19.141... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.286202907562256,
0.6176819801330566,
-0.24832500517368317,
2.0486080646514893,
-0.1924940049648285,
0.06067299842834473,
-0.37103700637817383,
-0.19631899893283844,
-0.16690899431705475,
-2.146559000015259,
-1.4519649744033813,
-0.1403219997882843,
-2.6369121074676514,
-0.169609993696212... | [
-297096.09375
] | [
-213.10134887695312,
206.7915496826172,
102.18008422851562,
46.46981430053711,
-93.44036865234375,
77.01152038574219,
-73.12560272216797,
-29.266155242919922,
-2.15720534324646,
30.139232635498047,
98.5140380859375,
18.40607261657715,
69.46497344970703,
-12.821654319763184,
-22.696567535... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.2431249618530273,
-0.5371440052986145,
0.039152998477220535,
1.8662669658660889,
0.0068259998224675655,
-0.04445900022983551,
-0.45105600357055664,
-0.5702620148658752,
0.142985001206398,
-2.52024507522583,
-1.0395230054855347,
-0.21068400144577026,
-2.4774489402770996,
0.296398013830184... | [
-297093.46875
] | [
58.66368865966797,
-142.6395721435547,
37.29785919189453,
29.901264190673828,
98.88821411132812,
-92.7224349975586,
-107.14915466308594,
60.51237106323242,
-20.617570877075195,
43.07870101928711,
36.971378326416016,
10.232688903808594,
1.6535195112228394,
18.62923240661621,
-0.9775149822... |
[H:13][C:4]1=[C:3]([N:16]([C:5](=[N:17]1)/[C:6](=[N:18]/[O:19][H:15])/[H:14])[C:2]([H:10])([H:11])[C:1]([H:7])([H:8])[H:9])[H:12] | [
-0.6076310276985168,
2.533143997192383,
-0.5204700231552124,
-0.48619699478149414,
1.5689589977264404,
0.669185996055603,
-2.2285308837890625,
-0.03208199888467789,
0.07059500366449356,
-2.211901903152466,
-1.4344669580459595,
-0.16264000535011292,
-0.19150300323963165,
-0.8512560129165649... | [
-297042.71875
] | [
-9.651394844055176,
93.89080810546875,
-35.048824310302734,
145.6507568359375,
-33.55355453491211,
-71.90911865234375,
-8.7221097946167,
-70.30071258544922,
-8.748655319213867,
-72.73822784423828,
-11.677383422851562,
-21.648420333862305,
55.024993896484375,
-27.938753128051758,
-1.21639... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.242198944091797,
-0.6098510026931763,
0.05060200020670891,
-1.9262030124664307,
0.025791000574827194,
-0.1180419996380806,
0.4966909885406494,
-0.5423250198364258,
0.17524400353431702,
2.5704610347747803,
-0.991005003452301,
-0.2605060040950775,
2.4870541095733643,
0.3533949851989746,
... | [
-297081.53125
] | [
-49.14300537109375,
157.35415649414062,
102.45651245117188,
78.63579559326172,
6.47080135345459,
-13.06998062133789,
16.87044906616211,
-8.579591751098633,
-9.10457706451416,
-9.702959060668945,
-109.25251007080078,
2.044870138168335,
-142.84103393554688,
-199.54173278808594,
38.95661926... |
[H:14][C:5](=[C:4]([H:13])[C@@:3]([H:12])([C:6]#[N:18])[O:19][H:11])[H:15].[H:7][C:1](=[N:16][N:17]=[C:2]([H:9])[H:10])[H:8] | [
-4.664795875549316,
0.9201110005378723,
-0.05079000070691109,
-2.105786085128784,
-0.6817780137062073,
-0.18026800453662872,
1.931175947189331,
-0.15487000346183777,
-0.31975799798965454,
2.1919209957122803,
1.1050519943237305,
0.44889700412750244,
2.511970043182373,
2.268989086151123,
-... | [
-297056.96875
] | [
-3.7423243522644043,
-4.659948348999023,
-4.367127418518066,
-9.310545921325684,
-6.544864177703857,
4.7398858070373535,
3.333512544631958,
-6.9740424156188965,
-19.866647720336914,
-29.30113983154297,
43.92505645751953,
-13.452016830444336,
15.939184188842773,
-3.6668894290924072,
31.19... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.249953031539917,
-0.4712429940700531,
-0.1892240047454834,
-1.8623989820480347,
0.002409999957308173,
0.2316560000181198,
0.49977201223373413,
-0.5740370154380798,
-0.23677599430084229,
2.4825570583343506,
-1.0676499605178833,
0.26667699217796326,
2.503377914428711,
0.39695999026298523,... | [
-297087.0625
] | [
-29.270654678344727,
-79.85026550292969,
-4.278250217437744,
-38.61423873901367,
-133.2351531982422,
-154.1103515625,
10.71480941772461,
31.327219009399414,
21.211484909057617,
-27.18216896057129,
143.19400024414062,
-20.526084899902344,
-112.94568634033203,
-176.5719451904297,
-3.679306... |
[H:13][C:4]1=[C:3]([N:16]([C:5](=[N:17]1)[C:6](=[N:18][O:19][H:15])[H:14])[C:2]([H:10])([H:11])[C:1]([H:7])([H:8])[H:9])[H:12] | [
-1.16245698928833,
2.4008688926696777,
0.6283320188522339,
-1.4057990312576294,
1.4802659749984741,
-0.5059220194816589,
-2.1876730918884277,
-0.9211300015449524,
-0.1361819952726364,
-1.508821964263916,
-1.9606120586395264,
0.2208479940891266,
0.02416200004518032,
-0.5303279757499695,
-... | [
-297038.21875
] | [
92.19405364990234,
106.07230377197266,
-44.796730041503906,
65.10153198242188,
15.69648551940918,
-60.24680709838867,
105.48408508300781,
94.83296966552734,
-3.875805139541626,
55.45279312133789,
-19.66364097595215,
-6.770058631896973,
-5.616237163543701,
-48.66427230834961,
5.9429459571... |
[H+:8].[H:7][C:1](=[C:2]1[N-:16][N:17]([C:3](=[O:19])[N:18]1[C:4]2([C:5]([C:6]2([H:14])[H:15])([H:12])[H:13])[H:11])[H:10])[H:9] | [
-0.3164759874343872,
2.487957000732422,
0.18329499661922455,
-0.8152120113372803,
1.0249810218811035,
0.044252000749111176,
-0.7945770025253296,
-1.1692500114440918,
0.076664999127388,
1.420469045639038,
-0.03636699914932251,
0.5616570115089417,
2.2280499935150146,
-0.884253978729248,
-0... | [
-297059.71875
] | [
-26.136127471923828,
-73.820556640625,
-241.94775390625,
21.461790084838867,
68.49665069580078,
9.323141098022461,
-22.22263526916504,
-41.98136520385742,
7.22356653213501,
-56.015167236328125,
-39.48799514770508,
98.1243667602539,
22.185760498046875,
-72.19589233398438,
-93.958587646484... |
[H+:13].[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C-:6]([H:14])[H:15])[H:12] | [
-1.840162992477417,
0.8207160234451294,
1.1133179664611816,
-2.078183889389038,
-0.20403900742530823,
-0.0008989999769255519,
0.5003880262374878,
-0.5760110020637512,
-0.24064399302005768,
2.545212984085083,
-0.9883189797401428,
0.42081698775291443,
2.355578899383545,
0.4016070067882538,
... | [
-297081.125
] | [
-114.95413208007812,
43.57400131225586,
-88.42436218261719,
82.99212646484375,
5.011948585510254,
23.406848907470703,
-33.57179260253906,
26.533618927001953,
4.2869720458984375,
-71.94529724121094,
27.144088745117188,
-17.742143630981445,
147.05784606933594,
-4.3089070320129395,
32.07260... |
[H+:13].[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C-:6]([H:14])[H:15])[H:12] | [
-3.230098009109497,
0.354995995759964,
-0.40855300426483154,
-2.0429561138153076,
-0.21605800092220306,
0.12509100139141083,
0.3826650083065033,
-0.1551399976015091,
-0.25334399938583374,
2.14068603515625,
-1.403668999671936,
-0.1672080010175705,
2.5340731143951416,
-0.17768000066280365,
... | [
-297068.90625
] | [
-57.9261589050293,
89.29588317871094,
53.72935485839844,
82.5043716430664,
66.79947662353516,
-40.719120025634766,
41.07920837402344,
-101.72917938232422,
0.14754222333431244,
-86.49585723876953,
75.08921813964844,
20.82692527770996,
-175.41839599609375,
-59.657981872558594,
-41.19952392... |
[H:13][C:4]1=[C:3]([N:16]([C:5](=[N:17]1)[C:6](=[N:18][O:19][H:15])[H:14])[C:2]([H:10])([H:11])[C:1]([H:7])([H:8])[H:9])[H:12] | [
2.367448091506958,
-1.9134470224380493,
0.5296540260314941,
1.4465399980545044,
-1.3296170234680176,
-0.5397700071334839,
1.8944289684295654,
1.0476289987564087,
-0.15445399284362793,
1.1051950454711914,
2.165158987045288,
0.11005400121212006,
-0.23196600377559662,
0.5134279727935791,
-0... | [
-297044.09375
] | [
-80.95774841308594,
24.58156967163086,
93.28163146972656,
219.66714477539062,
72.12898254394531,
-34.14771270751953,
32.40031433105469,
-8.411369323730469,
23.88445472717285,
58.859649658203125,
-1.3230513334274292,
-10.033242225646973,
9.361564636230469,
-88.30533599853516,
-11.58194923... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.283756971359253,
-0.524524986743927,
-0.14200599491596222,
-1.8818089962005615,
-0.07279899716377258,
0.09447400271892548,
0.49403899908065796,
-0.533676028251648,
-0.1756190061569214,
2.5313429832458496,
-0.9768400192260742,
0.2054480016231537,
2.527787923812866,
0.28989899158477783,
... | [
-297106.9375
] | [
-9.190921783447266,
-115.0301513671875,
-1.1840078830718994,
-33.530765533447266,
115.03811645507812,
98.24738311767578,
55.853431701660156,
11.030900001525879,
43.70909118652344,
37.718772888183594,
-126.98553466796875,
36.795684814453125,
-4.671893119812012,
196.59967041015625,
-17.641... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.277980089187622,
-0.5134750008583069,
-0.21813899278640747,
1.9091490507125854,
-0.010968999937176704,
0.17497900128364563,
-0.5675640106201172,
-0.5693079829216003,
-0.11853799968957901,
-2.5397961139678955,
-1.0191080570220947,
0.23044699430465698,
-2.472282886505127,
0.371104001998901... | [
-297083.96875
] | [
51.22358703613281,
101.23058319091797,
-53.21703338623047,
-55.239013671875,
-66.2724609375,
-23.629253387451172,
108.0351333618164,
89.6080551147461,
-37.00114822387695,
125.27335357666016,
152.95619201660156,
-29.840564727783203,
36.74939727783203,
-41.64133071899414,
-15.2545709609985... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.2369909286499023,
0.6301699876785278,
-0.22353799641132355,
-2.026937961578369,
-0.18915300071239471,
0.08229999989271164,
0.4172289967536926,
-0.1409350037574768,
-0.23764899373054504,
2.0762650966644287,
-1.4850430488586426,
-0.15301400423049927,
2.57635498046875,
-0.23084799945354462... | [
-297046.84375
] | [
-161.81939697265625,
-363.44952392578125,
25.223407745361328,
-51.348182678222656,
-10.016386985778809,
48.576690673828125,
-1.1388459205627441,
-54.10162353515625,
20.371601104736328,
-128.08895874023438,
251.7422332763672,
-11.845690727233887,
-76.80879211425781,
-36.910831451416016,
-... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.0914199352264404,
0.03473600000143051,
-0.4998129904270172,
-1.8239940404891968,
-0.2973499894142151,
0.19576500356197357,
0.5893279910087585,
-0.5691499710083008,
-0.24229000508785248,
2.6561570167541504,
-0.627826988697052,
0.11654900014400482,
2.310235023498535,
0.669937014579773,
... | [
-297065.28125
] | [
6.431205749511719,
-248.3016357421875,
249.19496154785156,
66.07568359375,
-8.472614288330078,
82.04961395263672,
-61.229942321777344,
22.780078887939453,
-0.8638445138931274,
11.257962226867676,
-45.9609260559082,
3.444488763809204,
66.59564208984375,
104.97115325927734,
-4.262580871582... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.2839510440826416,
-0.3189240097999573,
-0.3198069930076599,
-1.8503309488296509,
-0.12942099571228027,
0.2532680034637451,
0.43480899930000305,
-0.5363860130310059,
-0.1366409957408905,
2.5405309200286865,
-0.9954000115394592,
0.20823200047016144,
2.476128101348877,
0.37278300523757935,... | [
-297089.78125
] | [
36.687252044677734,
-71.49552917480469,
-69.01253509521484,
-25.9865779876709,
-35.14572525024414,
-59.73522186279297,
146.6907501220703,
39.71675491333008,
-7.243478775024414,
-28.190818786621094,
81.20384216308594,
-15.038472175598145,
-16.642118453979492,
-0.4988345801830292,
-0.81602... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.3050520420074463,
-0.3675059974193573,
-0.31338098645210266,
1.8711830377578735,
-0.0869700014591217,
0.20257900655269623,
-0.48413801193237305,
-0.5350160002708435,
-0.22100499272346497,
-2.523487091064453,
-0.9884750247001648,
0.24523699283599854,
-2.557342052459717,
0.3785029947757721... | [
-297103.375
] | [
49.973106384277344,
32.76173782348633,
-23.00326156616211,
8.382973670959473,
34.84842300415039,
48.362884521484375,
-90.58126068115234,
15.756608963012695,
40.62508010864258,
-36.51512145996094,
39.26244354248047,
6.9136176109313965,
218.20091247558594,
-169.2869415283203,
-15.257347106... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
2.332869052886963,
-1.2151050567626953,
0.2967720031738281,
2.1801769733428955,
0.19942699372768402,
0.009499000385403633,
-0.3431679904460907,
-0.13153299689292908,
-0.056745000183582306,
-1.8116869926452637,
-1.6656850576400757,
-0.07420200109481812,
-2.490696907043457,
-0.50042402744293... | [
-297086.03125
] | [
2.360663652420044,
113.17349243164062,
120.68340301513672,
-64.57279968261719,
50.35535430908203,
-58.52187728881836,
-5.57987117767334,
121.46926879882812,
-0.7389052510261536,
58.44205093383789,
183.8281707763672,
-7.998482704162598,
-114.79794311523438,
26.85902976989746,
-20.37523460... |
[H+:8].[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[C:1]([H:7])[H:9])[O-:19])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.2300169467926025,
0.6840909719467163,
-0.13990099728107452,
2.0688939094543457,
-0.19572299718856812,
-0.0015660000499337912,
-0.38545700907707214,
-0.16579799354076385,
-0.07450100034475327,
-2.088571071624756,
-1.5042649507522583,
-0.11253499984741211,
-2.5465030670166016,
-0.156781002... | [
-297068.4375
] | [
-5.143153667449951,
88.12353515625,
-54.03284454345703,
-68.31413269042969,
-41.56412887573242,
35.85377883911133,
-104.83033752441406,
-42.00480270385742,
-10.091400146484375,
78.24503326416016,
250.28468322753906,
-6.733212947845459,
-69.46900939941406,
-117.27153015136719,
-7.28240919... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-2.3372750282287598,
-1.2691550254821777,
0.2934499979019165,
-2.0745561122894287,
0.28161999583244324,
0.009309000335633755,
0.3297939896583557,
-0.01633399911224842,
0.005257999990135431,
1.75143301486969,
-1.6473530530929565,
-0.127469003200531,
2.5007569789886475,
-0.5231419801712036,
... | [
-297101.25
] | [
66.99872589111328,
-6.873214244842529,
9.931947708129883,
-122.9919662475586,
-83.01818084716797,
-26.16619110107422,
35.38225555419922,
-99.01661682128906,
-21.25018882751465,
-69.49195098876953,
119.45484924316406,
12.226739883422852,
58.099830627441406,
-34.4025993347168,
-24.07814025... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.2701990604400635,
-0.524957001209259,
-0.20197699964046478,
1.8962359428405762,
-0.10082200169563293,
0.15310800075531006,
-0.5293959975242615,
-0.5958099961280823,
-0.1329440027475357,
-2.606013059616089,
-0.9587000012397766,
0.2948470115661621,
-2.5006649494171143,
0.3455440104007721,
... | [
-297083.34375
] | [
19.680171966552734,
-10.683683395385742,
180.53924560546875,
6.870943546295166,
106.0717544555664,
83.7541732788086,
17.63229751586914,
43.59268569946289,
8.605968475341797,
103.4619140625,
34.32755661010742,
-28.607505798339844,
-28.591150283813477,
127.30944061279297,
2.170896768569946... |
[H+:12].[H:13][C-:5]1[C@:4]([C:6]1([H:14])[H:15])([H:11])[N:18]2[C:2](=[N:16][N:17]([C:3]2=[O:19])[H:10])[C:1]([H:7])([H:8])[H:9] | [
-1.5318039655685425,
-2.126629114151001,
-0.110166996717453,
-1.2607719898223877,
-0.6935750246047974,
-0.11280900239944458,
-0.19972600042819977,
1.2478790283203125,
-0.02502400055527687,
1.2020599842071533,
-0.7917839884757996,
-0.3519990146160126,
2.4553349018096924,
-0.0997589975595474... | [
-297058.25
] | [
57.34539794921875,
-65.5287857055664,
-9.863973617553711,
-22.341325759887695,
36.37500762939453,
34.45882797241211,
29.35057258605957,
85.4861831665039,
-4.463717460632324,
49.98025131225586,
154.46690368652344,
128.9443359375,
97.6440658569336,
141.7675018310547,
-26.83464813232422,
... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-2.434964895248413,
-1.167301058769226,
0.41279301047325134,
-2.0884249210357666,
0.17771199345588684,
-0.01711600087583065,
0.38070398569107056,
-0.11337099969387054,
-0.026611000299453735,
1.796828031539917,
-1.6608279943466187,
-0.17623700201511383,
2.520313024520874,
-0.449487000703811... | [
-297055.40625
] | [
-181.5361785888672,
123.23822021484375,
14.609212875366211,
-81.09690856933594,
95.50359344482422,
-46.733646392822266,
-17.918445587158203,
46.00069046020508,
20.548925399780273,
91.8318099975586,
-17.687326431274414,
1.2396169900894165,
114.64510345458984,
-105.12481689453125,
-22.5514... |
[H:12][C:4]1=[C:3]([N:18]=[C:5]([N:17]1[H:13])[H:14])[C:2]([H:10])([H:11])[C@:1]([H:9])([C:6](=[O:19])[H:15])[N:16]([H:7])[H:8] | [
1.5691280364990234,
-0.37595701217651367,
0.5590969920158386,
0.4527919888496399,
-0.8435530066490173,
-0.4526750147342682,
-0.8103470206260681,
-0.302480012178421,
-0.12495800107717514,
-1.3007179498672485,
0.9632470011711121,
0.28256699442863464,
-3.0265018939971924,
-0.4557479918003082,... | [
-297047.71875
] | [
-13.608488082885742,
-47.4539794921875,
19.612035751342773,
-30.938007354736328,
-125.35679626464844,
341.46044921875,
-145.45944213867188,
26.78279685974121,
-2.8990015983581543,
-105.65113830566406,
-247.94989013671875,
-79.06256866455078,
10.628219604492188,
63.301029205322266,
9.9172... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
-3.222325086593628,
-0.4958040118217468,
-0.23893800377845764,
-1.881564974784851,
-0.04878799989819527,
0.17917099595069885,
0.5025619864463806,
-0.6283619999885559,
-0.09378299862146378,
2.607966899871826,
-1.027683973312378,
0.2182130068540573,
2.5001630783081055,
0.3971030116081238,
... | [
-297084.6875
] | [
-23.116106033325195,
12.175482749938965,
-103.4760971069336,
28.4002628326416,
63.54141616821289,
67.4622802734375,
-0.2980537414550781,
116.95344543457031,
-18.826047897338867,
-342.2596435546875,
279.6739196777344,
-54.65922546386719,
-32.206825256347656,
-61.227020263671875,
-14.27921... |
[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15])[H:12] | [
3.2835869789123535,
0.5159040093421936,
-0.4559040069580078,
2.0293359756469727,
-0.10317599773406982,
0.10202900320291519,
-0.37489598989486694,
-0.07798200100660324,
-0.13882200419902802,
-1.9431589841842651,
-1.5353180170059204,
-0.18617099523544312,
-2.5615758895874023,
-0.356359004974... | [
-297060.625
] | [
-250.99124145507812,
-107.06962585449219,
-148.0280303955078,
2.7026000022888184,
-19.412227630615234,
73.77828216552734,
-38.282920837402344,
-70.00653076171875,
0.6755669713020325,
25.1818904876709,
-106.55613708496094,
-28.86963653564453,
-133.67623901367188,
11.148605346679688,
0.924... |
[H+:12].[H:11][C:4]1=[C-:5][N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C:6]([H:13])([H:14])[H:15] | [
-2.4570751190185547,
-1.079280972480774,
0.6093670129776001,
-2.1026930809020996,
0.23599199950695038,
-0.07259999960660934,
0.31536099314689636,
-0.059491999447345734,
0.0797630026936531,
1.761605978012085,
-1.711169958114624,
-0.2615169882774353,
2.4933860301971436,
-0.5158249735832214,
... | [
-297065.84375
] | [
-66.96216583251953,
64.90316772460938,
-148.6257781982422,
-87.88683319091797,
46.81013107299805,
-60.1002082824707,
70.37273406982422,
-49.252750396728516,
-25.722000122070312,
0.9323245286941528,
68.56666564941406,
-0.856060802936554,
100.1531753540039,
-63.086910247802734,
-17.6118144... |
[H+:13].[H:11][C:4]1=[C:5]([N:18]([C:3](=[N:17]1)[N:16]([H:10])[C:2](=[O:19])[C:1]([H:7])([H:8])[H:9])[C-:6]([H:14])[H:15])[H:12] | [
3.3071420192718506,
0.5639299750328064,
-0.2765269875526428,
1.9643100500106812,
-0.1634249985218048,
0.05696199834346771,
-0.392971009016037,
-0.15393899381160736,
-0.218176007270813,
-2.141326904296875,
-1.4989169836044312,
-0.15026900172233582,
-2.5906269550323486,
-0.1746319979429245,
... | [
-297069.34375
] | [
-62.57105255126953,
-63.775638580322266,
-21.608814239501953,
143.46597290039062,
-128.39955139160156,
100.1060562133789,
36.58906173706055,
-22.954105377197266,
-0.5725558996200562,
167.75706481933594,
274.37396240234375,
20.138545989990234,
-54.19194412231445,
-89.79328918457031,
-12.2... |
[H:12][C:4]1=[C:3]([N:18]=[C:5]([N:17]1[H:13])[H:14])[C:2]([H:10])([H:11])[C@:1]([H:9])([C:6](=[O:19])[H:15])[N:16]([H:7])[H:8] | [
-1.6683590412139893,
-0.34785300493240356,
-0.3961479961872101,
-0.582660973072052,
-0.8152250051498413,
0.7364749908447266,
0.814437985420227,
-0.37758898735046387,
0.28265100717544556,
1.351552963256836,
0.8896849751472473,
0.19034899771213531,
2.8738629817962646,
-0.617684006690979,
-... | [
-297034.4375
] | [
3.926713466644287,
-84.386474609375,
215.46827697753906,
10.418885231018066,
-1.0506871938705444,
-91.08566284179688,
17.572227478027344,
11.404666900634766,
17.793668746948242,
7.577210426330566,
-67.29644012451172,
-7.865441799163818,
-374.59307861328125,
188.2652130126953,
102.1001129... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.