smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.283292770385742,
-3.85577392578125,
-0.24784700572490692,
-8.094964981079102,
-3.263267993927002,
-0.9984859824180603,
-7.877003192901611,
-1.8131330013275146,
-0.6901190280914307,
-7.42178201675415,
-1.7291569709777832,
0.7286229729652405,
-7.021748065948486,
-0.42995500564575195,
0.... | [
-869039.125
] | [
20.127416610717773,
-31.292131423950195,
-26.146665573120117,
-57.1531867980957,
-15.277992248535156,
28.141571044921875,
-233.27691650390625,
-141.89625549316406,
162.4954833984375,
-102.95952606201172,
-77.45426177978516,
27.757089614868164,
-248.92080688476562,
153.94253540039062,
205... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-2.404557943344116,
-2.4398059844970703,
-1.6288729906082153,
-3.599889039993286,
-1.9131410121917725,
-1.1048599481582642,
-3.829526901245117,
-2.304697036743164,
0.23142799735069275,
-5.2296881675720215,
-1.8778769969940186,
0.6779429912567139,
-5.303534984588623,
-0.4338130056858063,
... | [
-869671.1875
] | [
3.8982858657836914,
-0.9118892550468445,
0.29038503766059875,
-8.449182510375977,
3.076183319091797,
2.1838743686676025,
-1.5633070468902588,
-4.217228889465332,
2.7467586994171143,
8.667695999145508,
1.3463670015335083,
-1.0423117876052856,
-5.913390636444092,
-11.171090126037598,
-1.73... |
[H+:37].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C-:36]([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[C:32]([H:33])([H:34])[H:35])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:1... | [
9.951438903808594,
-0.23863600194454193,
0.973688006401062,
9.982996940612793,
-1.101078987121582,
-0.23123499751091003,
9.092884063720703,
-0.5768309831619263,
-1.253669023513794,
7.513830184936523,
-0.861890971660614,
-0.8518750071525574,
6.928219795227051,
0.25820600986480713,
-0.3356... | [
-869101.5625
] | [
-19.846412658691406,
-80.1884994506836,
1.3005955219268799,
-46.87855911254883,
45.0252685546875,
9.37081241607666,
-67.28132629394531,
-401.8381042480469,
72.58724975585938,
43.237483978271484,
-24.835336685180664,
-71.15763092041016,
-56.67070770263672,
205.0836639404297,
161.586578369... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
7.814695835113525,
0.3474139869213104,
2.074436902999878,
8.6423921585083,
0.43349799513816833,
0.7800480127334595,
7.905880928039551,
0.23794099688529968,
-0.39499199390411377,
7.473426818847656,
-1.385983943939209,
-0.5577629804611206,
6.138617992401123,
-1.9505200386047363,
-0.0280269... | [
-869105.125
] | [
-118.06340026855469,
-64.55692291259766,
-157.52113342285156,
-31.716724395751953,
6.92774772644043,
45.58736038208008,
-167.6988067626953,
-102.06512451171875,
171.68653869628906,
-32.43333053588867,
44.616004943847656,
76.3441162109375,
-54.37114715576172,
-6.044047832489014,
231.22265... |
[H+:53].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C-:38]([H:39])[H:57])[H:59])[H:60])[O:20][C:13]2([C:10]([C:8]([N:7]([C:15]([C:14]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:6... | [
2.054080009460449,
-2.203476905822754,
1.324313998222351,
3.056565046310425,
-2.257733106613159,
2.3180229663848877,
4.22477388381958,
-1.3883090019226074,
2.1341938972473145,
5.153625011444092,
-2.091481924057007,
1.146846055984497,
4.756079196929932,
-2.1005520820617676,
-0.44810301065... | [
-869102.75
] | [
-52.436546325683594,
-4.96156644821167,
58.20766067504883,
-31.554250717163086,
5.862645626068115,
12.94111442565918,
-0.9785134196281433,
-218.61012268066406,
52.31111526489258,
-116.20626831054688,
-40.936580657958984,
-53.92281723022461,
155.53280639648438,
289.45166015625,
309.841308... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-4.5611748695373535,
-6.083124160766602,
-0.5852360129356384,
-4.766477108001709,
-4.753849029541016,
-0.9839339852333069,
-4.844581127166748,
-3.8613100051879883,
0.10531400144100189,
-5.074567794799805,
-2.457573890686035,
-0.44368401169776917,
-5.160430908203125,
-1.4499590396881104,
... | [
-869670.1875
] | [
0.30751660466194153,
-1.3826305866241455,
1.2453042268753052,
-1.356804609298706,
7.338327884674072,
-4.053389072418213,
0.037298813462257385,
3.2583870887756348,
3.495568037033081,
2.0629384517669678,
-10.955476760864258,
6.92794132232666,
-2.8277740478515625,
-2.8065621852874756,
-9.25... |
[H+:28].[H:27]/[C-:13]=[N+:14](\[C:15](=[O:16])[C:17]([H:18])([H:19])[H:20])/[C:21]([H:22])([H:26])[C:23]([H:24])([H:25])[C@:11]([H:31])([C-:12]([H:29])[H:30])/[O+:10]=[C:9]/1\[C:8](=[C:7]([C:6](=[C:5](\[C:4]1=[O+:3]\[C:1]([H:2])([H:68])[H:69])[H:67])[C:34](=[O:35])[N:36]([H:37])[C@:38]2([C:39]([C-:42]([C:51]([C:54]([C... | [
3.407356023788452,
4.018915176391602,
-0.4277769923210144,
3.2304420471191406,
4.273283004760742,
0.5057089924812317,
2.5473999977111816,
3.2738380432128906,
-1.1403659582138062,
1.827826976776123,
2.1901350021362305,
-0.39810699224472046,
0.5236009955406189,
1.6820839643478394,
-0.95409... | [
-869070.5625
] | [
-24.766281127929688,
112.71517944335938,
-98.2061538696289,
-41.577640533447266,
20.188085556030273,
107.57184600830078,
-124.96969604492188,
-106.16832733154297,
4.663414478302002,
-68.49251556396484,
79.32308197021484,
-163.87879943847656,
69.96183013916016,
-59.68339538574219,
197.537... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-5.786468982696533,
-1.98573899269104,
2.7423479557037354,
-5.942874908447266,
-2.005918025970459,
1.3477540016174316,
-7.2944440841674805,
-2.0673880577087402,
0.9478359818458557,
-7.389048099517822,
-2.0160579681396484,
-0.576790988445282,
-7.11429500579834,
-0.6096709966659546,
-1.094... | [
-869674.4375
] | [
-0.3019835650920868,
0.011673222295939922,
3.1536495685577393,
0.35108721256256104,
0.5538377165794373,
-7.507172107696533,
-5.246337890625,
-3.2303128242492676,
-1.2872313261032104,
1.3830634355545044,
4.330957412719727,
8.250761032104492,
-3.551027774810791,
-10.548552513122559,
-1.568... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.4433369636535645,
-2.3027029037475586,
-0.045350998640060425,
-4.731715202331543,
-0.9091410040855408,
-0.5913019776344299,
-3.467067003250122,
-0.056797999888658524,
-0.7259640097618103,
-2.830811023712158,
0.2804130017757416,
0.6063070297241211,
-2.3924310207366943,
-0.578139007091522... | [
-823397.4375
] | [
-3.7403974533081055,
4.535552024841309,
-1.677998423576355,
6.673458099365234,
-1.4610322713851929,
0.4227096140384674,
-9.012458801269531,
-0.765809178352356,
-3.400491237640381,
13.74522876739502,
10.606378555297852,
-8.782931327819824,
1.10538911819458,
-1.558513879776001,
2.713160991... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.807030200958252,
-2.0474228858947754,
0.41953301429748535,
-5.0705718994140625,
-0.9228529930114746,
1.4119110107421875,
-4.5150837898254395,
0.42378199100494385,
0.947799026966095,
-2.9984569549560547,
0.46323299407958984,
0.8883540034294128,
-2.5321109294891357,
-0.14646899700164795,
... | [
-823394.375
] | [
-3.0429186820983887,
1.2147372961044312,
4.592036247253418,
-1.0856096744537354,
1.636123538017273,
-4.447839260101318,
-6.291623592376709,
-4.463222980499268,
2.967888355255127,
1.0849918127059937,
-4.130414009094238,
-13.269763946533203,
2.5641636848449707,
-0.2257850617170334,
1.47457... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
9.473173141479492,
-3.6909759044647217,
1.1791280508041382,
8.407485008239746,
-2.8077590465545654,
1.4072389602661133,
8.193465232849121,
-1.9196070432662964,
0.3323650062084198,
7.018510818481445,
-1.0149060487747192,
0.6866030097007751,
6.736163139343262,
-0.042824000120162964,
-0.446... | [
-869675.1875
] | [
1.4042385816574097,
-0.7383834719657898,
-1.0092772245407104,
-6.532401084899902,
4.527188301086426,
2.9675893783569336,
-1.0721079111099243,
2.98120379447937,
-3.6540920734405518,
10.038378715515137,
-6.695629596710205,
-5.258588790893555,
0.1598723977804184,
-1.7271827459335327,
10.014... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41](=[C:42]([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]2([C:10]([C:8]([N:7]([C:15]([C:14]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:6])[C:4]([H:63])([... | [
8.125015258789062,
-3.784425973892212,
1.1696590185165405,
6.941911220550537,
-3.2226169109344482,
1.055366039276123,
6.772384166717529,
-2.117201089859009,
0.06363499909639359,
7.402643203735352,
-0.9297580122947693,
0.39901798963546753,
6.940223217010498,
0.0346359983086586,
-0.6691740... | [
-869081.8125
] | [
64.4787368774414,
-27.250795364379883,
11.292732238769531,
-106.31368255615234,
66.78811645507812,
11.370410919189453,
-118.1438980102539,
-166.57154846191406,
19.07832908630371,
12.46362018585205,
53.748775482177734,
61.8185920715332,
-303.3983154296875,
-124.09671783447266,
480.7348632... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
0.654928982257843,
1.592803955078125,
-0.8070030212402344,
1.2516169548034668,
2.4022140502929688,
-1.925413966178894,
2.2688019275665283,
3.399056911468506,
-1.5592950582504272,
3.5227739810943604,
2.586419105529785,
-1.3327490091323853,
3.674226999282837,
2.0372490882873535,
-0.0027699... | [
-869050.0625
] | [
-59.614959716796875,
-15.883440017700195,
-102.2850570678711,
-37.64628601074219,
-19.73423957824707,
29.92930030822754,
-63.47074508666992,
-176.23048400878906,
216.9058074951172,
23.213132858276367,
62.62520217895508,
1.9037491083145142,
-71.85833740234375,
113.53815460205078,
282.6959... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.995779037475586,
-3.823493003845215,
-0.2674019932746887,
-8.841195106506348,
-2.805001974105835,
-0.22092999517917633,
-8.312617301940918,
-1.4033169746398926,
-0.33469900488853455,
-7.612945079803467,
-1.091310977935791,
0.9038730263710022,
-7.232637882232666,
0.2188829928636551,
0.... | [
-868977.4375
] | [
-28.834741592407227,
-76.78396606445312,
-39.50481414794922,
-70.29122924804688,
72.69783020019531,
25.740278244018555,
-136.99688720703125,
-99.33966827392578,
88.82363891601562,
-84.37861633300781,
-51.15715408325195,
64.2979965209961,
-387.3501892089844,
78.47432708740234,
317.9334106... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-1.181439995765686,
-3.4946999549865723,
-2.4430549144744873,
-0.9535430073738098,
-3.0262858867645264,
-1.0114749670028687,
-1.7177369594573975,
-1.7328779697418213,
-0.7192980051040649,
-1.4475799798965454,
-1.2175790071487427,
0.678400993347168,
-0.4103739857673645,
-0.9326769709587097,... | [
-823400.3125
] | [
1.963444471359253,
-0.1783415526151657,
5.567237854003906,
-3.6558210849761963,
5.030096530914307,
-2.640289783477783,
2.682842969894409,
-7.027857303619385,
-2.2768404483795166,
-10.889992713928223,
16.1999454498291,
-2.5252819061279297,
1.2641232013702393,
0.6803506016731262,
1.0341190... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.49826192855835,
-0.9727500081062317,
-1.1804909706115723,
-3.2318360805511475,
-0.6548550128936768,
-1.9737260341644287,
-2.9190919399261475,
0.8508809804916382,
-1.982010006904602,
-1.766224980354309,
1.2381089925765991,
-1.0783649682998657,
-1.5018759965896606,
2.287770986557007,
-1... | [
-823394.875
] | [
4.1167402267456055,
-3.169844388961792,
-2.594796895980835,
-3.7565932273864746,
1.3407663106918335,
-1.6844754219055176,
-1.7123303413391113,
-4.692358016967773,
-2.661768674850464,
-7.338958740234375,
-0.9800573587417603,
15.728262901306152,
1.6193181276321411,
2.1445727348327637,
2.01... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.644385814666748,
-3.002562999725342,
0.8416110277175903,
-3.247889995574951,
-2.8430469036102295,
-0.033966001123189926,
-2.994033098220825,
-1.2991039752960205,
-0.5066319704055786,
-2.7973899841308594,
-0.48517099022865295,
0.6459090113639832,
-1.8498519659042358,
-0.804282009601593,
... | [
-822985.1875
] | [
10.74333381652832,
125.0727310180664,
-3.9194717407226562,
-232.24575805664062,
183.27272033691406,
21.980619430541992,
-241.49490356445312,
-88.85629272460938,
58.14037322998047,
-67.185302734375,
-6.671053409576416,
78.07887268066406,
38.14808654785156,
14.287200927734375,
33.786788940... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
7.8274078369140625,
2.762346029281616,
0.735526978969574,
7.330563068389893,
1.5906720161437988,
1.1626789569854736,
8.215444564819336,
0.6004350185394287,
1.292533040046692,
8.279292106628418,
-0.37821099162101746,
0.023024000227451324,
7.061272144317627,
-1.4594630002975464,
-0.2611500... | [
-869017.8125
] | [
-9.921107292175293,
69.7918930053711,
-28.658348083496094,
-46.72893524169922,
-6.07177734375,
34.6454963684082,
-189.56985473632812,
-194.74119567871094,
-8.333340644836426,
-46.86879348754883,
-62.325218200683594,
79.57012939453125,
19.592384338378906,
13.015976905822754,
130.052062988... |
[H+:60].[H:59][C:23]1=[C:24]([C:25](=[C:26]([C:21](=[C-:22]1)[O:20][C:13]2([C:10]([C:8]([N:7]([C:15]([C:14]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:68])[H:69])([H:9])[H:62])([H:11])[H:12])[H:61])[H:27])[H:28])[C:29](=[O:30])[N+:31](=[C:36]([H:37])[H:58]... | [
8.646013259887695,
-2.2655770778656006,
0.6340489983558655,
8.530340194702148,
-2.5118000507354736,
-0.823756992816925,
7.955539226531982,
-1.3317539691925049,
-1.53793203830719,
6.36915397644043,
-1.2415709495544434,
-1.190837025642395,
6.159358978271484,
-0.38639700412750244,
-0.181450... | [
-869039.125
] | [
-144.6361846923828,
-52.47450637817383,
-48.03606414794922,
-15.329580307006836,
36.17455291748047,
27.203182220458984,
-191.18783569335938,
-326.8843078613281,
-58.77242660522461,
39.96297836303711,
-36.174495697021484,
-93.85870361328125,
-4.855905055999756,
207.4483642578125,
264.4536... |
[H+:52].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C@@:41]2([C-:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C... | [
-10.559942245483398,
1.4965779781341553,
0.7779819965362549,
-9.474128723144531,
2.1932880878448486,
-0.022905999794602394,
-8.591283798217773,
1.4853700399398804,
-0.7946159839630127,
-7.6305389404296875,
0.6643540263175964,
0.062561996281147,
-6.686499118804932,
-0.2347320020198822,
-0... | [
-869055.375
] | [
17.595352172851562,
-45.845584869384766,
-85.23367309570312,
-75.40792846679688,
25.98959732055664,
48.14391326904297,
-168.79730224609375,
-275.4302062988281,
166.177490234375,
4.886186122894287,
39.56951141357422,
-38.63496017456055,
52.941192626953125,
83.86785888671875,
709.652282714... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
9.214938163757324,
3.579474925994873,
-0.9149799942970276,
8.108306884765625,
2.875725030899048,
-1.1551899909973145,
8.021392822265625,
1.8481110334396362,
-0.3362100124359131,
6.5776519775390625,
1.044350028038025,
-0.5875120162963867,
6.408563137054443,
-0.3424600064754486,
0.14737300... | [
-869023.1875
] | [
62.701725006103516,
27.737548828125,
19.66590690612793,
-72.99494171142578,
-11.961603164672852,
-3.0323328971862793,
-82.27867126464844,
-154.09918212890625,
62.44364929199219,
-37.57903289794922,
22.078336715698242,
-2.2510416507720947,
14.843000411987305,
13.84256362915039,
144.669418... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
1.5491559505462646,
3.7849810123443604,
0.7121949791908264,
2.775301933288574,
3.4786219596862793,
-0.14033499360084534,
3.265381097793579,
2.0368430614471436,
0.017110999673604965,
2.2763869762420654,
1.0095360279083252,
-0.4982909858226776,
2.0902960300445557,
1.111096978187561,
-1.563... | [
-823397.4375
] | [
4.181581974029541,
1.0418978929519653,
-4.345409393310547,
-1.7056517601013184,
-5.283436298370361,
3.4199979305267334,
3.7828972339630127,
6.164839267730713,
-1.4298131465911865,
11.347900390625,
-14.17070484161377,
5.810518264770508,
-1.4222025871276855,
-1.0985090732574463,
-3.2571372... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N+:44](=[C:59]([H:63])[H:64])[C:43]([H:65])([H:66])[C:41]([H:42])([H:67])[N+:40](=[C:60]([H:61])[H:62])[C:38](=[C:16]2[C:15](=[C:14]([C:34]([C@@:18]([O:17]2)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29... | [
4.164107799530029,
-2.432610034942627,
-2.69219708442688,
5.236508846282959,
-2.401726007461548,
-2.28969407081604,
4.338237762451172,
-3.05009388923645,
-3.6271560192108154,
3.9497389793395996,
-1.4863439798355103,
-3.220478057861328,
3.0515758991241455,
-3.0573930740356445,
-1.94697403... | [
-869096.75
] | [
54.204444885253906,
-25.19121742248535,
-80.66343688964844,
-41.41415786743164,
0.3274087607860565,
5.2619099617004395,
-1.8095782995224,
2.0481109619140625,
14.527883529663086,
-4.647817134857178,
-1.6485296487808228,
22.307231903076172,
11.77325439453125,
100.65438079833984,
120.755737... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-6.0534749031066895,
-1.9662660360336304,
-0.8389750123023987,
-4.602482795715332,
-1.5010499954223633,
-0.8318459987640381,
-4.503465175628662,
0.019968999549746513,
-0.9262800216674805,
-3.0648839473724365,
0.49317899346351624,
-0.8622239828109741,
-2.9828970432281494,
1.5715030431747437... | [
-823397.125
] | [
6.439273834228516,
-0.10835084319114685,
-0.05864240601658821,
-7.843490123748779,
3.460205554962158,
-0.4634757936000824,
-0.7965373396873474,
-7.549508094787598,
1.4992928504943848,
0.5140000581741333,
-2.91233491897583,
14.39203929901123,
1.7193883657455444,
2.3901965618133545,
-0.228... |
[H:60][c:55]1[c:56]([c:57]([c:52]([c:53]([c:54]1[H:61])[H:62])[C:51]([H:63])([H:64])[N:44]2[C:45]([C:48]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@:14]([C:34]([C@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:22])([H:23])[C:24]([H:25])([H:26])[C:27]([H:30])([H:31])[... | [
-5.785021781921387,
-1.2096480131149292,
-0.6981199979782104,
-6.516228199005127,
-1.5720469951629639,
-0.18317799270153046,
-5.141704082489014,
-1.9933899641036987,
-1.1708290576934814,
-6.184441089630127,
-0.6955530047416687,
-1.6594460010528564,
-4.905677795410156,
-0.49148300290107727,... | [
-868991.625
] | [
-11.080151557922363,
-74.45307159423828,
-268.8976135253906,
-100.08304595947266,
-54.77587890625,
72.11597442626953,
-25.404094696044922,
-15.135984420776367,
1.7503560781478882,
2.4963512420654297,
-12.105563163757324,
34.102901458740234,
129.92373657226562,
235.30215454101562,
248.194... |
[H+:25].[H:33][C:7]1=[C:8]([C:9](=[O:10])[C:4](=[C:5]([C-:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]... | [
-1.7483199834823608,
-0.9968270063400269,
3.216823101043701,
-0.9238010048866272,
-1.7947160005569458,
3.3599400520324707,
-2.168787956237793,
-1.0537300109863281,
1.8080010414123535,
-1.412269949913025,
-1.120239019393921,
0.7417020201683044,
-0.0765480026602745,
-1.0822679996490479,
0.... | [
-869233.625
] | [
-15.308526992797852,
-144.26380920410156,
-49.137474060058594,
-36.79800796508789,
31.310291290283203,
8.211447715759277,
-71.98491668701172,
-9.316522598266602,
61.0040397644043,
-40.74668884277344,
-6.3318562507629395,
-94.09025573730469,
-142.92835998535156,
18.861753463745117,
405.55... |
[H+:11].[H+:16].[H+:37].[H+:53].[H:58]/[C-:36]=[N+:31](/[C:29](=[C:24]\1/[C-:23]([C:22](=[C:21]([C:26](=[C:25]1[H:28])[H:27])[O:20][C@:13]2([C-:10]([C:8](/[N+:7](=[C:5](\[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:68])[H:69])/[O-:6])/[C-:15]([C:14]2([H:18])[H:19])[H:17])([H:9])[H:62])[H:12])[H:61])[... | [
-10.086831092834473,
-3.083785057067871,
-1.0551090240478516,
-8.698979377746582,
-2.5434439182281494,
-1.2580310106277466,
-8.448907852172852,
-1.4239970445632935,
-0.3374119997024536,
-7.139641761779785,
-1.0185450315475464,
-0.5535950064659119,
-6.869288921356201,
-0.03132399916648865,
... | [
-869037.6875
] | [
29.937103271484375,
-32.6322135925293,
-37.84331512451172,
-55.43403244018555,
-7.718082427978516,
0.5936848521232605,
-150.0030059814453,
-139.74925231933594,
60.87152099609375,
-19.709537506103516,
10.073209762573242,
-138.09678649902344,
-86.74191284179688,
225.32252502441406,
286.815... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
3.535752058029175,
3.518001079559326,
-0.2634980082511902,
2.787393093109131,
2.344799041748047,
0.35835000872612,
3.7541799545288086,
1.2393499612808228,
0.7875800132751465,
3.0530550479888916,
-0.019828999415040016,
1.2658050060272217,
2.0301148891448975,
0.15528999269008636,
1.5876849... | [
-823394.8125
] | [
-4.574795722961426,
-3.2983410358428955,
3.3096811771392822,
7.497493267059326,
0.8041598200798035,
-2.1827585697174072,
-3.512542963027954,
7.562175273895264,
-2.312011957168579,
1.8848304748535156,
-11.02878475189209,
-16.246124267578125,
-3.911233901977539,
-0.5536800026893616,
2.5861... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
3.42449688911438,
3.8666229248046875,
-0.012341000139713287,
2.491569995880127,
2.6640219688415527,
0.05985400080680847,
2.6757450103759766,
1.7428059577941895,
-1.1451590061187744,
1.8217320442199707,
0.49268999695777893,
-1.047152042388916,
1.8121980428695679,
-0.06982199847698212,
-1.... | [
-823397.125
] | [
-4.921610355377197,
-3.5519561767578125,
1.4740562438964844,
6.081831932067871,
2.9211573600769043,
-3.965186357498169,
0.12136996537446976,
3.9846811294555664,
6.634939193725586,
10.740160942077637,
-8.423604011535645,
9.617576599121094,
-1.185200810432434,
-2.6125285625457764,
-1.60021... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-1.6963069438934326,
-2.9790210723876953,
0.5963190197944641,
-2.7871499061584473,
-2.382556915283203,
-0.288129985332489,
-3.7790579795837402,
-1.5085959434509277,
0.48458701372146606,
-3.170689105987549,
-0.2820029854774475,
1.1363619565963745,
-2.156651020050049,
-0.43393900990486145,
... | [
-823396.5625
] | [
-3.14941143989563,
2.4490110874176025,
-5.231049060821533,
-1.9779020547866821,
-1.542272925376892,
4.673275470733643,
0.07538382709026337,
-4.894449234008789,
-7.097105503082275,
-1.7764334678649902,
9.783191680908203,
-13.755911827087402,
2.520109176635742,
1.1326725482940674,
2.854681... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
5.986291885375977,
0.06995899975299835,
1.3166919946670532,
6.78233003616333,
0.7845810055732727,
0.804489016532898,
5.488393783569336,
0.6602100133895874,
1.9546749591827393,
6.570900917053223,
-0.7334190011024475,
1.70790696144104,
5.092222213745117,
-0.7404279708862305,
-0.01578200049... | [
-868887.375
] | [
67.3408203125,
-39.21177291870117,
-147.8307647705078,
-34.130733489990234,
-30.695329666137695,
18.046056747436523,
-51.665557861328125,
35.571205139160156,
57.07388687133789,
5.946529865264893,
-8.82177734375,
22.727262496948242,
-66.14835357666016,
165.5943145751953,
192.9456176757812... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-5.813741207122803,
-0.05934299901127815,
1.1745460033416748,
-4.730051040649414,
0.004798999987542629,
0.10509400069713593,
-3.7412800788879395,
-1.1513479948043823,
0.24029700458049774,
-2.622534990310669,
-1.0549559593200684,
-0.7783179879188538,
-2.9890830516815186,
-0.9353489875793457... | [
-823396.75
] | [
3.3477542400360107,
1.8569707870483398,
-5.332237720489502,
-2.2263174057006836,
-5.046257972717285,
6.888449668884277,
-4.452199459075928,
5.809656143188477,
-0.966325581073761,
6.245757579803467,
11.376420021057129,
10.514912605285645,
1.2496715784072876,
0.47859975695610046,
-3.827781... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O+:20]=[C:13]([H:61])[C:10]([H:11])([... | [
7.3884758949279785,
2.5748190879821777,
-0.2510499954223633,
7.127563953399658,
2.423042058944702,
-1.6909070014953613,
5.7560811042785645,
2.3253109455108643,
-1.927196979522705,
5.166553020477295,
0.8107579946517944,
-1.4895060062408447,
4.628604888916016,
0.6678879857063293,
-0.178922... | [
-868859.5
] | [
26.020484924316406,
-57.9989013671875,
-22.177160263061523,
-21.62028694152832,
13.475420951843262,
29.879343032836914,
-39.356300354003906,
-74.42526245117188,
49.78913497924805,
-26.887069702148438,
10.974918365478516,
-41.92532730102539,
-69.87944030761719,
142.068359375,
278.52493286... |
[H+:27].[H:26][C:24]1=[C-:23][C:22](=[C:21]([O:25]1)[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:28] | [
-4.137128829956055,
-3.0576770305633545,
0.25030800700187683,
-2.8564469814300537,
-2.1306819915771484,
-0.07650300115346909,
-2.5423879623413086,
-1.1935700178146362,
1.1394840478897095,
-1.516893982887268,
-0.3363949954509735,
0.8896729946136475,
-0.6702669858932495,
-0.9561730027198792,... | [
-823038.9375
] | [
-8.23587417602539,
211.9299774169922,
58.81195068359375,
-120.34025573730469,
79.57231140136719,
-10.425948143005371,
-175.6103973388672,
-209.24705505371094,
66.28529357910156,
97.5288314819336,
13.988855361938477,
27.924177169799805,
-27.193431854248047,
52.900150299072266,
29.29070854... |
[H+:11].[H+:16].[H+:39].[H:54][C-:41]=[C:42]([H:52])[H:53].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38](=[C:40]([H:55])[H:56])[H:57])[H:59])[H:60])[O:20]/[C:13](=[C:10](/[H:12])\[C:8]([H:9])([H:62])[N:7]([C:15](=[C:14]([H:18])[H:19])[H:1... | [
-8.09856128692627,
-4.13255500793457,
0.2962400019168854,
-8.718473434448242,
-2.9404680728912354,
0.12162800133228302,
-8.083368301391602,
-1.7330290079116821,
0.698157012462616,
-7.020505905151367,
-1.2954870462417603,
-0.12372799962759018,
-6.551520824432373,
-0.14256900548934937,
0.3... | [
-869121.75
] | [
-37.2550163269043,
-58.557918548583984,
-35.08010482788086,
-34.73403549194336,
46.69032669067383,
1.8673052787780762,
-113.90904998779297,
-105.5756607055664,
92.01112365722656,
-121.24789428710938,
29.158775329589844,
-105.59284210205078,
-182.1113739013672,
105.59599304199219,
300.452... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-6.143930912017822,
-0.25797998905181885,
0.6156389713287354,
-5.273047924041748,
0.4839180111885071,
-0.554000973701477,
-4.146586894989014,
1.4648540019989014,
-0.023723000660538673,
-3.2133500576019287,
0.5570089817047119,
0.7582399845123291,
-3.661475896835327,
-0.08722899854183197,
... | [
-823030
] | [
-142.68057250976562,
213.2130126953125,
-101.79720306396484,
-84.3223876953125,
45.878456115722656,
-20.483938217163086,
-111.21165466308594,
-179.26315307617188,
139.41427612304688,
-69.29239654541016,
-39.50300979614258,
-17.331594467163086,
-23.674633026123047,
23.536420822143555,
33.... |
[H+:19].[H+:22].[H+:29].[H:21][C:17]1=[C:18]([N:13]([C:14]([C:15]([C:16]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[C-:12]([H:30])[C@:9]([H:31])([C:8]([H:32])([H:33])/[S+:7]=[C:6]/2\[C-:5]([N:4]=[C:3]([N:2]2[C:1]([H:38])([H:39])[H:40])[H:37])[N:34]([O-:35])[O-:36])[O:10][H:11])[H:20] | [
3.5987279415130615,
2.9237289428710938,
0.27907198667526245,
3.895653009414673,
1.4947450160980225,
0.2631460130214691,
4.984598159790039,
0.9341539740562439,
0.7283740043640137,
4.751132011413574,
-0.475396990776062,
0.6489459872245789,
3.512903928756714,
-0.8402680158615112,
-0.0619460... | [
-823027.25
] | [
-20.01302146911621,
45.70991516113281,
25.670576095581055,
-135.369140625,
3.604138135910034,
-30.007923126220703,
-314.5816345214844,
-310.4784240722656,
-120.85587310791016,
19.734729766845703,
25.354698181152344,
-22.42315673828125,
114.82962799072266,
273.0510559082031,
128.302719116... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-5.179756164550781,
-1.2740540504455566,
-1.3078969717025757,
-4.470207214355469,
-0.33312100172042847,
-0.3415209949016571,
-3.369455099105835,
-1.056486964225769,
0.4336419999599457,
-2.5946900844573975,
-0.12752699851989746,
1.3461819887161255,
-1.9107710123062134,
-0.6636800169944763,
... | [
-823397.3125
] | [
0.9290172457695007,
4.8082661628723145,
4.0498456954956055,
-0.10925443470478058,
-7.3408002853393555,
-3.401259660720825,
-6.790395259857178,
3.8058106899261475,
-3.1995134353637695,
10.624603271484375,
5.951901435852051,
-12.035149574279785,
1.7974094152450562,
-0.10433446615934372,
2.... |
[H+:29].[H:37][C:3]1=[N:4][C-:5](/[C:6](=[S+:7]\[C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12](=[N+:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[H:30])[O:10][H:11])/[N:2]1[C:1]([H:38])([H:39])[H:40])[N:34]([O-:35])[O-:36] | [
-2.7381820678710938,
-3.0922460556030273,
0.08899100124835968,
-2.9237489700317383,
-1.6995810270309448,
0.09104999899864197,
-4.005091190338135,
-1.0235480070114136,
0.6470119953155518,
-4.084512233734131,
0.1443299949169159,
0.5617589950561523,
-2.976478099822998,
0.31024399399757385,
... | [
-823043.875
] | [
-32.95405960083008,
-33.635772705078125,
-2.9857776165008545,
-212.49447631835938,
-158.04635620117188,
147.1381378173828,
-144.3739471435547,
-291.13995361328125,
89.060302734375,
-0.388645738363266,
162.84194946289062,
-38.79650115966797,
-89.26541900634766,
262.8276672363281,
37.90481... |
[H+:22].[H+:30].[H:21][C-:17]1[C:16]([C:15]([C:14]([N:13]([C:18]1([H:19])[H:20])[C-:12]([H:29])[C@:9]([H:31])([C:8]([H:32])([H:33])/[S+:7]=[C:6]/2\[C:5](=[N+:34]([O-:35])[O-:36])[N:4]=[C:3]([N:2]2[C:1]([H:38])([H:39])[H:40])[H:37])[O:10][H:11])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24] | [
-4.257130146026611,
-0.0684330016374588,
-0.7860820293426514,
-2.955396890640259,
0.6747840046882629,
-0.6434080004692078,
-2.5853500366210938,
1.948822021484375,
-1.24869704246521,
-1.5437599420547485,
2.2539830207824707,
-0.8189169764518738,
-1.156383991241455,
1.202265977859497,
-0.02... | [
-823084.3125
] | [
-74.7078857421875,
100.17212677001953,
7.231868267059326,
-180.50067138671875,
-18.893329620361328,
-63.177005767822266,
-258.6398010253906,
-97.01930236816406,
-109.39005279541016,
213.9425811767578,
41.67107391357422,
70.550048828125,
48.57133483886719,
4.2421040534973145,
88.482780456... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-6.345940113067627,
-0.9783480167388916,
0.22318199276924133,
-5.031077861785889,
-0.8174099922180176,
-0.7719079852104187,
-3.9452879428863525,
0.13718800246715546,
-0.13106699287891388,
-2.83276104927063,
0.18490900099277496,
-1.0128400325775146,
-3.0882511138916016,
0.5318750143051147,
... | [
-823078.875
] | [
-27.468584060668945,
57.163612365722656,
-82.35155487060547,
-84.76788330078125,
73.92973327636719,
-3.1872355937957764,
-117.78964233398438,
-141.8077392578125,
46.0228271484375,
7.022284984588623,
8.709657669067383,
-23.684404373168945,
21.24860954284668,
11.048125267028809,
44.3387031... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-5.317273139953613,
-1.8885760307312012,
0.5967680215835571,
-3.9553449153900146,
-1.6900889873504639,
-0.05620000138878822,
-3.407252073287964,
-0.28713101148605347,
0.207613006234169,
-2.0507559776306152,
-0.06921599805355072,
-0.43244999647140503,
-2.0859999656677246,
-0.156174004077911... | [
-823398.0625
] | [
4.884827136993408,
-1.508691668510437,
-3.1045992374420166,
-0.8189718723297119,
6.2819342613220215,
2.6703028678894043,
-2.9668116569519043,
-4.377861499786377,
-0.6926724314689636,
-0.2853951156139374,
19.78915786743164,
9.779830932617188,
1.9549243450164795,
-0.10299567133188248,
-3.5... |
[H:37][C:3]1=[N+:4]=[C:5]([C:6](=[N+:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N-:13][C:18]([H:19])([H:20])[C:17]([H:21])([H:22])[C:16]([H:23])([H:24])[C:15]([H:25])([H:26])[C-:14]([H:27])[H:28])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-2.823646068572998,
-2.803313970565796,
0.6071749925613403,
-2.8902199268341064,
-1.4305490255355835,
0.17649200558662415,
-3.8560879230499268,
-0.7946479916572571,
-0.6272569894790649,
-3.828948974609375,
0.36711999773979187,
-0.7721920013427734,
-2.7454209327697754,
0.555042028427124,
... | [
-823053.625
] | [
-164.1028594970703,
80.80307006835938,
72.42501831054688,
-169.0144500732422,
-148.17971801757812,
-87.00538635253906,
-177.4204559326172,
-366.37921142578125,
-68.75196075439453,
-66.78402709960938,
159.2814178466797,
-92.09161376953125,
183.95924377441406,
175.53651428222656,
137.31536... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
1.0591230392456055,
3.1946918964385986,
-0.41106200218200684,
1.975121021270752,
2.0992889404296875,
-0.27760499715805054,
3.3345139026641846,
2.166325092315674,
-0.2723740041255951,
3.8818249702453613,
1.0055910348892212,
-0.10645999759435654,
2.8530049324035645,
0.12193100154399872,
0.... | [
-823346
] | [
-9.188148498535156,
8.913017272949219,
-0.46127963066101074,
3.7354073524475098,
-11.285263061523438,
-1.310093879699707,
3.7673723697662354,
-4.448854446411133,
0.9775683283805847,
9.676815032958984,
-6.233239650726318,
1.0661598443984985,
-10.081783294677734,
46.22031021118164,
-8.2410... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-2.875566005706787,
-2.732990026473999,
-0.2597770094871521,
-3.856213092803955,
-2.393014907836914,
0.6660869717597961,
-4.36465311050415,
-0.8558930158615112,
0.526757001876831,
-3.4474689960479736,
0.08667699992656708,
0.8905739784240723,
-2.606170892715454,
-0.45529499650001526,
1.27... | [
-823017.1875
] | [
64.39363861083984,
80.40853881835938,
67.21248626708984,
-144.06045532226562,
59.22606658935547,
42.38344192504883,
-203.9698028564453,
-193.1288299560547,
-22.9599552154541,
-11.934535026550293,
38.10557174682617,
142.41310119628906,
19.91739845275879,
10.121968269348145,
25.58223533630... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-3.6580119132995605,
-0.805088996887207,
1.5315409898757935,
-2.422945976257324,
-1.2223600149154663,
0.9323689937591553,
-1.6355949640274048,
-2.2644999027252197,
1.309973955154419,
-0.5933160185813904,
-2.3949759006500244,
0.5505840182304382,
-0.6872299909591675,
-1.4146620035171509,
-... | [
-823352.5625
] | [
-12.234082221984863,
3.7977495193481445,
4.215409755706787,
10.792489051818848,
0.4148191809654236,
-5.155887126922607,
3.080376386642456,
-0.5224348306655884,
-2.003972291946411,
10.368975639343262,
-5.425138473510742,
-4.09660005569458,
-34.20203399658203,
-1.9613622426986694,
32.38661... |
[H+:19].[H+:28].[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C@@:38]([H:66])([C:39]([H:40])([H:41])[C-:42]([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])[C:59]([H:60])([H:61])[C:54]([C-:51]([H:52])[H:53])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])[H:67])[O:3][C:1](... | [
2.1316521167755127,
-2.213239908218384,
-2.636380910873413,
3.1439709663391113,
-2.4981560707092285,
-3.25649094581604,
2.6628780364990234,
-1.7362500429153442,
-1.4613850116729736,
1.6144980192184448,
-1.4279719591140747,
-0.5648030042648315,
0.22911299765110016,
-1.5544159412384033,
-0... | [
-869070.25
] | [
6.6160383224487305,
-17.50859832763672,
-89.40097045898438,
-67.95411682128906,
8.139772415161133,
26.629697799682617,
-51.45402145385742,
-12.715222358703613,
54.20450973510742,
-43.22246170043945,
-30.591196060180664,
-109.98433685302734,
111.14196014404297,
148.4219207763672,
391.6858... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-5.011143207550049,
-1.013193964958191,
-0.4008429944515228,
-4.25338077545166,
-0.7215859889984131,
0.8895289897918701,
-2.8531270027160645,
-1.3357130289077759,
0.9211220145225525,
-1.9652990102767944,
-0.8403319716453552,
-0.20525500178337097,
-2.3538448810577393,
-1.0917240381240845,
... | [
-823396.4375
] | [
1.431309700012207,
2.4920575618743896,
5.044210910797119,
-0.842411994934082,
-5.982258319854736,
-0.8930003046989441,
-5.63784122467041,
5.122025966644287,
3.4742541313171387,
-0.7167125940322876,
14.365660667419434,
8.729498863220215,
0.9969719052314758,
0.5501260757446289,
-4.61832332... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-0.4534429907798767,
-2.3118538856506348,
-0.2599309980869293,
0.9013000130653381,
-1.8447179794311523,
-0.33331298828125,
1.922834038734436,
-2.3544509410858154,
-1.0668480396270752,
3.016174077987671,
-1.665498971939087,
-0.9376969933509827,
2.719839096069336,
-0.6575160026550293,
-0.0... | [
-823348.4375
] | [
-13.074090003967285,
-4.788286209106445,
2.305659532546997,
10.628955841064453,
6.065692901611328,
-2.0919485092163086,
2.295853853225708,
1.3392651081085205,
0.45924121141433716,
13.68159008026123,
4.933749675750732,
-1.3183436393737793,
-34.029911041259766,
-30.67780303955078,
-10.7632... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-2.4108400344848633,
-3.7241721153259277,
0.5236790180206299,
-1.7236050367355347,
-2.4604010581970215,
0.01976799964904785,
-2.528878927230835,
-1.805035948753357,
-1.1036169528961182,
-1.9424229860305786,
-0.4892610013484955,
-1.5812389850616455,
-2.1738970279693604,
-0.282507985830307,
... | [
-823398.5
] | [
4.749133586883545,
4.305744647979736,
-0.8237424492835999,
-6.214361667633057,
-2.95415997505188,
-2.2790329456329346,
3.190337657928467,
-4.871483325958252,
5.615058422088623,
-11.212852478027344,
11.323298454284668,
9.903346061706543,
-0.4126325249671936,
3.1467361450195312,
-2.0934400... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:36])[O-:35] | [
-3.938460111618042,
-0.875698983669281,
-1.8295530080795288,
-3.1100831031799316,
0.13806800544261932,
-1.2423239946365356,
-2.9413180351257324,
1.415444016456604,
-1.6771960258483887,
-2.138762950897217,
2.0897650718688965,
-0.917415976524353,
-1.7691110372543335,
1.2489540576934814,
0.... | [
-823348.625
] | [
-6.503189563751221,
-10.104565620422363,
-3.517223358154297,
8.607588768005371,
4.9168291091918945,
7.073497295379639,
3.543632984161377,
3.4290411472320557,
2.792952537536621,
5.841917514801025,
10.224994659423828,
2.4816768169403076,
-29.96944808959961,
-16.68733024597168,
-32.32763290... |
[H+:19].[H:20][C:18]1=[N+:13]([C:14]([C:15]([C:16]([C:17]1([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[C@:9]([H:31])([C:8]([H:32])([H:33])/[S+:7]=[C:6]/2\[C-:5]([N:4]=[C:3]([N:2]2[C:1]([H:38])([H:39])[H:40])[H:37])[N:34]([O-:35])[O-:36])[O:10][H:11] | [
-2.760684013366699,
-2.7980198860168457,
-0.8548470139503479,
-2.5112240314483643,
-1.716277003288269,
-0.02346700057387352,
-2.8654160499572754,
-1.5946969985961914,
1.264335036277771,
-2.7020950317382812,
-0.5835819840431213,
1.8236520290374756,
-2.1888980865478516,
0.06009500101208687,
... | [
-822993.0625
] | [
-137.0558319091797,
25.61865997314453,
-35.49415969848633,
-94.53053283691406,
-158.41180419921875,
84.90270233154297,
-125.17378234863281,
-336.4466857910156,
-0.13035137951374054,
35.12775421142578,
157.05770874023438,
81.66649627685547,
8.904351234436035,
318.0119323730469,
386.997711... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
6.01997709274292,
0.297107994556427,
0.7185289859771729,
5.031482219696045,
-0.635083019733429,
0.0975319966673851,
3.830590009689331,
-0.6297190189361572,
1.010362982749939,
2.9285149574279785,
0.532820999622345,
1.1041090488433838,
3.51619291305542,
1.2465020418167114,
1.22323799133300... | [
-822946.75
] | [
-135.4725799560547,
61.3864631652832,
11.20504379272461,
-198.97683715820312,
380.4428405761719,
-18.47031021118164,
-86.88130187988281,
-153.2860870361328,
-0.9226577281951904,
-158.48097229003906,
-142.76504516601562,
49.655208587646484,
96.79976654052734,
173.14797973632812,
32.672904... |
[H+:22].[H:21][C-:17]1[C:16]([C:15]([C:14]([N:13]([C:18]1([H:19])[H:20])[C:12]([H:29])([H:30])[C@:9]([H:31])([C:8]([H:32])([H:33])/[S+:7]=[C:6]\2/[C-:5]([N:4]=[C:3]([N:2]2[C:1]([H:38])([H:39])[H:40])[H:37])[N+:34](=[O:36])[O-:35])[O:10][H:11])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24] | [
-3.6246390342712402,
-0.4089530110359192,
-1.383226990699768,
-2.4377200603485107,
0.4676800072193146,
-1.1574130058288574,
-1.8822449445724487,
1.506572961807251,
-1.9945240020751953,
-1.0201330184936523,
2.035538911819458,
-1.4202009439468384,
-0.9448069930076599,
1.3674780130386353,
-... | [
-823086.0625
] | [
-14.396722793579102,
159.15423583984375,
70.28524017333984,
-137.85462951660156,
-61.63639450073242,
-48.157493591308594,
-250.9346160888672,
-158.98843383789062,
-179.026123046875,
189.6384735107422,
113.54647064208984,
83.95604705810547,
52.30733108520508,
-0.5901807546615601,
194.9971... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-3.424316883087158,
-2.970647096633911,
-0.17404599487781525,
-3.5838780403137207,
-1.5457249879837036,
-0.22676299512386322,
-4.740787982940674,
-0.8591600060462952,
-0.4219380021095276,
-4.55491304397583,
0.4223040044307709,
-0.4404059946537018,
-3.2201929092407227,
0.6119959950447083,
... | [
-823346.6875
] | [
3.0557494163513184,
-13.08703899383545,
-0.18230575323104858,
1.8496674299240112,
11.529545783996582,
2.692157745361328,
0.09014848619699478,
4.905618190765381,
-0.4062682092189789,
-3.5894362926483154,
11.227038383483887,
-0.6702877283096313,
-15.525503158569336,
-44.50403594970703,
-0.... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-1.3668220043182373,
-2.348587989807129,
-2.2413508892059326,
-1.324779987335205,
-1.7949090003967285,
-1.0118190050125122,
-2.435089111328125,
-1.3112930059432983,
-0.35932600498199463,
-2.258565902709961,
-0.9541429877281189,
0.809207022190094,
-0.9353219866752625,
-1.1785529851913452,
... | [
-823064.375
] | [
-51.71092987060547,
4.05327844619751,
-98.96619415283203,
-198.76162719726562,
47.67585372924805,
-31.660015106201172,
-175.37835693359375,
-54.281105041503906,
-139.99224853515625,
-5.47916316986084,
20.963642120361328,
34.28459930419922,
-141.101318359375,
196.51608276367188,
469.86383... |
[H:37][C:3]1=[N+:4]=[C:5]([C:6](=[S:7])[N:2]1[C:1]([H:38])([H:39])[H:40])[N+:34](=[O:35])[O-:36].[H:32][C-:8]([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]1[C:18]([C:17]([C:16]([C:15]([C:14]1([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11] | [
-3.0022330284118652,
-3.0551340579986572,
0.17310500144958496,
-3.2974801063537598,
-1.6864750385284424,
0.06919299811124802,
-4.560091972351074,
-1.0973910093307495,
0.00912499986588955,
-4.69307279586792,
0.07447399944067001,
0.016474999487400055,
-3.4263110160827637,
0.3341990113258362,... | [
-823033
] | [
-124.88742065429688,
14.647197723388672,
32.38154602050781,
-252.1366424560547,
-146.4315643310547,
5.9617509841918945,
-185.78909301757812,
-334.2030944824219,
-18.93707275390625,
-56.70492935180664,
136.83546447753906,
-25.63294792175293,
46.92776870727539,
246.0179443359375,
35.719161... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
1.969202995300293,
3.2519259452819824,
0.5420010089874268,
2.5492520332336426,
1.9747740030288696,
0.24259799718856812,
3.869004964828491,
1.7016119956970215,
0.043219998478889465,
4.0792012214660645,
0.45551401376724243,
-0.24365800619125366,
2.850698947906494,
-0.12961900234222412,
-0.... | [
-823343.75
] | [
-5.00623893737793,
12.820656776428223,
1.4446015357971191,
2.11049222946167,
-12.408342361450195,
0.6148731112480164,
2.48288631439209,
-4.117741107940674,
-1.3090859651565552,
7.667790412902832,
-10.2747220993042,
-3.715052843093872,
2.2289748191833496,
46.54926300048828,
11.27251911163... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-1.7741409540176392,
-3.5935230255126953,
0.13308799266815186,
-2.348288059234619,
-2.4619369506835938,
-0.7055249810218811,
-3.230998992919922,
-1.5375690460205078,
0.20441100001335144,
-4.009224891662598,
-0.4894329905509949,
-0.487064003944397,
-5.041937828063965,
-0.4465450048446655,
... | [
-822925.3125
] | [
-86.94564819335938,
129.91360473632812,
150.1513214111328,
-39.350730895996094,
66.62410736083984,
23.579370498657227,
-129.61444091796875,
-159.5829315185547,
-106.16232299804688,
3.8383164405822754,
-0.9493398666381836,
66.32676696777344,
-22.655864715576172,
5.8145976066589355,
27.105... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.456714153289795,
-3.444667100906372,
0.036653000861406326,
-4.005671977996826,
-2.097567081451416,
-0.514611005783081,
-2.484666109085083,
-1.9614269733428955,
-0.48596999049186707,
-2.033402919769287,
-0.6012719869613647,
-0.9805709719657898,
-2.4625329971313477,
-0.34226900339126587,
... | [
-823397.375
] | [
-0.07796298712491989,
5.83425235748291,
-2.8583991527557373,
3.423044443130493,
-7.211934566497803,
3.5086820125579834,
-7.304781913757324,
-0.5495948195457458,
0.031343620270490646,
-4.005764007568359,
7.119111061096191,
13.970674514770508,
-0.3167019784450531,
2.648794651031494,
-2.592... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.335936069488525,
-2.0442090034484863,
-0.4942370057106018,
-3.2286739349365234,
-1.625035047531128,
0.4669109880924225,
-3.4282989501953125,
-0.2112939953804016,
1.0171869993209839,
-3.1944210529327393,
0.8852249979972839,
-0.003992000129073858,
-3.669658899307251,
1.81973397731781,
0... | [
-823395.3125
] | [
5.057271957397461,
0.1128130853176117,
3.659512519836426,
-5.0952348709106445,
0.35477274656295776,
0.1834571808576584,
2.5804569721221924,
-8.17855453491211,
1.4928882122039795,
17.336957931518555,
2.9375762939453125,
4.133909702301025,
0.47838154435157776,
3.228299379348755,
-0.5772553... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.4286789894104,
-1.5021979808807373,
-1.8985190391540527,
-4.108662128448486,
-0.5186859965324402,
-0.7790619730949402,
-3.222507953643799,
-1.1605479717254639,
0.2882019877433777,
-2.7520220279693604,
-0.16185900568962097,
1.3262879848480225,
-2.1764700412750244,
-0.6306700110435486,
... | [
-823396.3125
] | [
-0.6837681531906128,
4.824068069458008,
3.8966257572174072,
1.726761817932129,
-8.466597557067871,
-3.036724090576172,
-5.429111957550049,
2.830935478210449,
-4.509690284729004,
12.098549842834473,
6.022926330566406,
-8.381330490112305,
1.0234287977218628,
0.1074448749423027,
2.120863437... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.602567195892334,
-2.277448892593384,
0.8216760158538818,
-3.4338200092315674,
-1.5065540075302124,
0.21956300735473633,
-3.909980058670044,
-0.25041601061820984,
-0.5082839727401733,
-2.774635076522827,
0.4950389862060547,
-1.1836589574813843,
-3.133349895477295,
1.2354580163955688,
-... | [
-823393.5625
] | [
5.810371398925781,
1.3750745058059692,
-2.103442668914795,
-7.018745422363281,
0.3087795078754425,
0.8807163834571838,
3.3622403144836426,
-4.841025352478027,
4.814177513122559,
5.371181011199951,
6.929876327514648,
12.524511337280273,
1.9236341714859009,
1.766487956047058,
-1.9233293533... |
[H+:16].[H+:53].[H:59][C-:23]\1[C:22](=[C:21]([C:26](=[C:25](/[C:24]1=[C:29](/[N+:31](=[C:36]([H:37])[H:58])[C:32]([H:33])([H:34])[H:35])\[O-:30])[H:28])[H:27])[O:20][C-:13]([H:61])[C:10]([H:11])([H:12])[C:8]([H:9])([H:62])[N:7]([C:15](=[C:14]([H:18])[H:19])[H:17])[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])... | [
-9.54539966583252,
-3.0831429958343506,
-0.5290639996528625,
-9.75724983215332,
-1.8277709484100342,
-0.09308099746704102,
-8.734134674072266,
-1.145259976387024,
0.6629390120506287,
-7.684281826019287,
-0.6954290270805359,
-0.1706710010766983,
-6.737873077392578,
-0.10031499713659286,
0... | [
-869112.375
] | [
-46.05060958862305,
-58.40590286254883,
-30.277069091796875,
-40.805843353271484,
51.212615966796875,
19.968341827392578,
-89.9918212890625,
-132.31224060058594,
90.84680938720703,
-97.55178833007812,
112.73878479003906,
-39.35969161987305,
-95.56721496582031,
0.8717741370201111,
323.719... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-3.4849860668182373,
-0.8997629880905151,
3.132422924041748,
-3.0457279682159424,
-1.3545080423355103,
1.6259419918060303,
-1.556298017501831,
-1.0533920526504517,
1.2955349683761597,
-1.314404010772705,
-1.4872139692306519,
-0.14739300310611725,
-1.7369979619979858,
-2.5952799320220947,
... | [
-823083.125
] | [
-36.46370315551758,
-12.349803924560547,
11.997845649719238,
-88.48281860351562,
50.85353088378906,
0.043755609542131424,
-84.35858154296875,
-316.7557678222656,
-11.17736530303955,
-148.4630584716797,
-70.093505859375,
32.248329162597656,
21.506622314453125,
67.40907287597656,
42.937511... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
5.5574188232421875,
2.6130290031433105,
-0.699970006942749,
4.282671928405762,
1.7857999801635742,
-0.8120890259742737,
3.405329942703247,
1.940546989440918,
0.4284200072288513,
2.169135093688965,
1.0660330057144165,
0.35479000210762024,
1.61217200756073,
1.2022449970245361,
-0.567658007... | [
-823395.875
] | [
-4.642993450164795,
-3.6947147846221924,
-2.4026262760162354,
3.8069467544555664,
5.315364360809326,
5.589022159576416,
5.081157684326172,
-1.3946772813796997,
-5.606144428253174,
8.266892433166504,
-12.216714859008789,
2.733436107635498,
-3.1130990982055664,
-0.731569766998291,
-1.10183... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
4.446765899658203,
3.9433538913726807,
0.4474779963493347,
3.2551510334014893,
3.1341490745544434,
-0.048253998160362244,
3.5223469734191895,
1.6316640377044678,
0.050686001777648926,
2.3549489974975586,
0.7982800006866455,
-0.44005000591278076,
2.1497979164123535,
0.9528110027313232,
-1... | [
-823397.625
] | [
-5.269649982452393,
-1.0668808221817017,
-2.1789543628692627,
3.8217198848724365,
-4.987144470214844,
1.4042350053787231,
0.4153017997741699,
5.949531078338623,
0.04920683056116104,
9.844674110412598,
-16.744014739990234,
4.384457111358643,
-1.5810041427612305,
-0.7831245064735413,
-3.06... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
2.249603033065796,
-1.1521999835968018,
-2.7825839519500732,
2.2648708820343018,
-0.10971900075674057,
-1.7968319654464722,
2.4525299072265625,
1.2207920551300049,
-2.008882999420166,
2.407042980194092,
1.9039349555969238,
-0.9102780222892761,
2.2054479122161865,
1.0018349885940552,
0.08... | [
-823351.875
] | [
0.041012804955244064,
-10.740662574768066,
-7.785314559936523,
-3.0629639625549316,
4.818662166595459,
11.415325164794922,
-0.3906651735305786,
3.9460601806640625,
4.157022476196289,
-0.00837782584130764,
10.210888862609863,
5.520318508148193,
4.1339640617370605,
-18.19043731689453,
-44.... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
4.282949924468994,
1.0577399730682373,
-0.3725210130214691,
3.47930908203125,
-0.06394100189208984,
-0.4510979950428009,
3.542949914932251,
-1.0882229804992676,
-1.234794020652771,
2.4415860176086426,
-2.009597063064575,
-1.012516975402832,
1.6581599712371826,
-1.5532770156860352,
-0.180... | [
-823041.75
] | [
-198.97715759277344,
110.92488098144531,
83.41850280761719,
-138.67588806152344,
-28.16568374633789,
73.2306137084961,
-74.2412338256836,
-107.47815704345703,
-19.97881317138672,
122.4730224609375,
-23.259056091308594,
-118.27845764160156,
-7.898691177368164,
170.5630340576172,
150.21867... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:36])[O-:35] | [
-3.6476800441741943,
-1.9868500232696533,
-1.3333569765090942,
-3.2219510078430176,
-0.6490539908409119,
-1.0395410060882568,
-3.427072048187256,
0.46867799758911133,
-1.7852040529251099,
-2.8853440284729004,
1.5207380056381226,
-1.256790041923523,
-2.308053970336914,
1.1022729873657227,
... | [
-823351.75
] | [
-3.1213300228118896,
-13.208037376403809,
-1.1996607780456543,
6.7267680168151855,
9.060324668884277,
4.463807582855225,
1.5425492525100708,
4.739584445953369,
1.2110209465026855,
3.2674930095672607,
11.848267555236816,
0.3664127588272095,
-23.86610984802246,
-32.92056655883789,
-25.8444... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-3.660270929336548,
-3.0958778858184814,
0.39806899428367615,
-4.018960952758789,
-1.6440880298614502,
0.6909819841384888,
-3.9380640983581543,
-0.7872670292854309,
-0.5727689862251282,
-4.0816969871521,
0.6923289895057678,
-0.2789439857006073,
-4.833867073059082,
0.8979690074920654,
0.4... | [
-823396.25
] | [
-2.8905110359191895,
4.746166706085205,
3.223372220993042,
1.9825148582458496,
-4.427354335784912,
-5.385500907897949,
-1.5178520679473877,
-4.601002216339111,
6.101266384124756,
16.735681533813477,
2.5118227005004883,
3.9838309288024902,
-1.040103793144226,
2.726736068725586,
2.81188178... |
[H:37][c:15]1[c:14]([c:19]([n:18][c:17]([n:16]1)[N:23]2[C:31]([C:29]([O:28][C:26]([C:24]2([H:25])[H:36])([H:27])[H:35])([H:30])[H:34])([H:32])[H:33])[N:20]([H:21])[H:22])[S:11](=[O:12])(=[O:13])[C:2]([C:3]([H:4])([H:5])[H:6])([C:7]([H:8])([H:9])[H:10])[C:1]([H:38])([H:39])[H:40] | [
-4.806368827819824,
-0.5934169888496399,
-0.9890699982643127,
-3.2921969890594482,
-0.5803970098495483,
-1.0842070579528809,
-2.7840960025787354,
0.3979859948158264,
-2.123331069946289,
-3.1582469940185547,
1.3953310251235962,
-1.9052590131759644,
-1.696282982826233,
0.4292890131473541,
... | [
-823430.75
] | [
-1.5855530500411987,
1.8232508897781372,
5.788341045379639,
7.661540985107422,
4.5481109619140625,
10.895777702331543,
0.5912361145019531,
2.2426223754882812,
0.831400454044342,
-0.4717824459075928,
2.285630941390991,
-2.3456060886383057,
2.180274248123169,
0.5357646346092224,
-1.9652291... |
[H:37][C:3]1=[N+:4]=[C:5]([C:6](=[S:7])[N:2]1[C:1]([H:38])([H:39])[H:40])[N+:34](=[O:36])[O-:35].[H:32][C-:8]([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]1[C:18]([C:17]([C:16]([C:15]([C:14]1([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11] | [
-2.4063520431518555,
-1.3871450424194336,
2.685995101928711,
-2.2371459007263184,
-0.27110499143600464,
1.710610032081604,
-2.4184811115264893,
1.1387170553207397,
2.0040318965911865,
-2.3949708938598633,
1.7916640043258667,
0.9765160083770752,
-2.16703200340271,
0.8326860070228577,
-0.2... | [
-823002.6875
] | [
-233.1905517578125,
171.6046600341797,
10.093746185302734,
-42.83939743041992,
23.241939544677734,
93.25399017333984,
37.0512809753418,
-137.1148223876953,
-87.286376953125,
18.221153259277344,
30.40105438232422,
-133.27296447753906,
-39.556190490722656,
15.7564058303833,
245.28660583496... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-3.0934131145477295,
-2.952402114868164,
0.09103900194168091,
-2.9937360286712646,
-1.5746649503707886,
0.3671030104160309,
-3.606908082962036,
-0.9071429967880249,
1.4132130146026611,
-3.5214409828186035,
0.24953900277614594,
1.468040943145752,
-2.7940421104431152,
0.41941899061203003,
... | [
-823042.875
] | [
-106.05628204345703,
-22.324256896972656,
22.588071823120117,
-125.44720458984375,
-151.94532775878906,
188.50808715820312,
-101.01685333251953,
-300.642822265625,
72.42560577392578,
34.801212310791016,
209.19171142578125,
-28.208213806152344,
-69.31645202636719,
336.1938171386719,
171.0... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.0727667808532715,
-2.48581600189209,
1.3486360311508179,
-2.6392810344696045,
-2.4865639209747314,
0.5176640152931213,
-2.384531021118164,
-1.0828900337219238,
-0.2685439884662628,
-2.3094770908355713,
-0.013898000121116638,
0.6458209753036499,
-1.4810309410095215,
-0.2544189989566803,
... | [
-822936.9375
] | [
62.957401275634766,
77.2334213256836,
24.43090057373047,
-253.34469604492188,
236.31089782714844,
-2.413496732711792,
-237.603515625,
-111.69174194335938,
20.494543075561523,
-113.7149658203125,
-21.017271041870117,
84.78982543945312,
55.11099624633789,
7.905848503112793,
58.732219696044... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.888929843902588,
-1.2955549955368042,
0.2861180007457733,
-4.147067070007324,
-0.6158949732780457,
-1.0023009777069092,
-2.724107027053833,
-1.0074609518051147,
-1.3226890563964844,
-1.873764991760254,
-0.9203889966011047,
-0.16118399798870087,
-0.8793870210647583,
-1.3085240125656128,
... | [
-822987.875
] | [
-77.30040740966797,
40.736915588378906,
-80.34844970703125,
-106.45758056640625,
68.40437316894531,
-21.616743087768555,
-144.65213012695312,
-165.4526824951172,
118.8022232055664,
16.707277297973633,
-43.59975051879883,
65.0989761352539,
-14.180364608764648,
30.497785568237305,
39.61716... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:36])[O-:35] | [
-3.4712460041046143,
-0.34550899267196655,
-1.6630560159683228,
-2.346998929977417,
-0.9398030042648315,
-0.9949480295181274,
-1.630133032798767,
-2.0082759857177734,
-1.4333469867706299,
-0.649957001209259,
-2.305129051208496,
-0.6394950151443481,
-0.7098479866981506,
-1.4056110382080078,... | [
-823350.125
] | [
-6.5211310386657715,
6.578384876251221,
-6.944728851318359,
7.291686058044434,
-4.108302116394043,
6.8745245933532715,
2.664890766143799,
-0.9737535715103149,
2.1847496032714844,
9.327726364135742,
-6.741569519042969,
4.174922466278076,
-32.21908950805664,
3.412709951400757,
-33.43813323... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-3.2633259296417236,
-3.006032943725586,
0.31964701414108276,
-3.4304769039154053,
-1.6107709407806396,
0.33697500824928284,
-4.47865104675293,
-0.9138829708099365,
0.9321889877319336,
-4.535111904144287,
0.2556309998035431,
0.8522260189056396,
-3.447087049484253,
0.40021300315856934,
0.... | [
-823050
] | [
-138.4621124267578,
67.6121826171875,
91.59002685546875,
-232.81292724609375,
-150.66317749023438,
153.37628173828125,
-141.2594451904297,
-291.1655578613281,
87.86515808105469,
6.67479944229126,
170.03953552246094,
-40.87275314331055,
-93.11872100830078,
262.17529296875,
47.291004180908... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:36])[O-:35] | [
1.3723920583724976,
3.2191829681396484,
0.2249169945716858,
2.3280889987945557,
2.0631299018859863,
0.016349000856280327,
3.679492950439453,
2.1677000522613525,
-0.21194800734519958,
4.06033992767334,
0.8495079874992371,
-0.30755099654197693,
2.9690310955047607,
-0.1408960074186325,
-0.3... | [
-822997.8125
] | [
29.302703857421875,
-22.95758819580078,
108.87622833251953,
-123.45565795898438,
-9.536141395568848,
35.62936782836914,
-131.31822204589844,
-284.3086853027344,
30.81426429748535,
-2.094554901123047,
-1.59046471118927,
-27.140331268310547,
-4.17336893081665,
341.2369384765625,
55.5118560... |
[H+:16].[H+:53].[H:28]/[C-:25]=[C:26](\[H:27])/[C:21](=[C:22](/[H:60])\[C:23](=[C-:24]\[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])/[C:41](=[C:42](\[H:52])/[C:43]([H:44])([H:45])[C:46]([H:47])([H:48])[C-:49]([H:50])[H:51])/[H:54])\[H:59])/[O:20][C... | [
-0.8094949722290039,
-2.0073940753936768,
0.6248679757118225,
-2.0537729263305664,
-2.131951093673706,
0.14572599530220032,
-2.786781072616577,
-2.890239953994751,
0.9628720283508301,
-4.355475902557373,
-3.030785083770752,
0.522782027721405,
-5.003917217254639,
-1.8208529949188232,
0.70... | [
-868984.625
] | [
-3.361644983291626,
54.32299041748047,
10.346187591552734,
-72.30715942382812,
-4.168976783752441,
-35.3798828125,
-89.89814758300781,
-138.5929718017578,
24.413480758666992,
78.71607971191406,
0.16799882054328918,
37.13920593261719,
-58.355308532714844,
35.7763671875,
319.2205505371094,... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.761654853820801,
-1.5878959894180298,
1.1416330337524414,
-3.5400869846343994,
-1.6206719875335693,
0.017860999330878258,
-2.1643619537353516,
-1.1928449869155884,
0.5916129946708679,
-2.1154370307922363,
0.13202300667762756,
1.0073720216751099,
-1.2403509616851807,
0.16374799609184265,... | [
-823022.375
] | [
-20.940732955932617,
-13.255884170532227,
2.2189972400665283,
-95.87832641601562,
46.65715789794922,
-26.602466583251953,
-106.3652114868164,
-199.47869873046875,
28.338443756103516,
-136.1223602294922,
2.0795304775238037,
91.88763427734375,
92.99214935302734,
36.65738296508789,
69.19774... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:36])[O-:35] | [
1.080849051475525,
2.8604989051818848,
1.4024529457092285,
2.086369037628174,
1.8875629901885986,
0.7545109987258911,
3.444369077682495,
2.0940380096435547,
0.6212790012359619,
3.871212959289551,
0.9356600046157837,
0.05248799920082092,
2.80462908744812,
-0.03776500001549721,
-0.37891298... | [
-822958
] | [
1.7808079719543457,
-67.97393798828125,
35.88126754760742,
-126.05081176757812,
-9.894800186157227,
23.323747634887695,
-179.60479736328125,
-360.8408508300781,
-113.90975952148438,
-0.8833560347557068,
-8.943595886230469,
-26.399585723876953,
-22.174942016601562,
353.5746765136719,
255.... |
[H+:27].[H:26][C:24]1=[C-:23][C:22](=[C:21]([O:25]1)[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:28] | [
3.824510097503662,
-2.9576640129089355,
1.4169180393218994,
2.813462018966675,
-1.9278390407562256,
1.399696946144104,
3.3447909355163574,
-0.3937920033931732,
1.266584038734436,
3.6414010524749756,
-0.1400029957294464,
-0.14584499597549438,
4.1215128898620605,
-1.0872559547424316,
-0.79... | [
-822991.1875
] | [
-144.83497619628906,
-14.218570709228516,
136.14523315429688,
-126.83432006835938,
84.49405670166016,
-14.219610214233398,
-180.59286499023438,
-81.56631469726562,
-47.23322296142578,
-45.48041915893555,
-137.60043334960938,
-28.009069442749023,
-25.121788024902344,
65.61319732666016,
41... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-3.8921000957489014,
-2.3450560569763184,
0.4439379870891571,
-3.6085009574890137,
-0.9406899809837341,
0.3556149899959564,
-4.376605987548828,
0.074972003698349,
0.8264549970626831,
-3.869752883911133,
1.242535948753357,
0.5681430101394653,
-2.708026885986328,
0.9987109899520874,
-0.086... | [
-823350.75
] | [
-2.6549928188323975,
-13.236966133117676,
3.1969189643859863,
1.7107839584350586,
10.544609069824219,
-1.569350004196167,
0.8805124163627625,
2.3375651836395264,
-0.4605230987071991,
2.11354923248291,
14.55103874206543,
-1.6811538934707642,
-24.792959213256836,
-37.395938873291016,
13.90... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-3.859999895095825,
-2.488105058670044,
1.3883949518203735,
-2.5238850116729736,
-1.7571159601211548,
1.3105189800262451,
-2.0223240852355957,
-1.5958960056304932,
-0.12650999426841736,
-2.7787089347839355,
-0.540340006351471,
-0.9076579809188843,
-3.8468010425567627,
-0.5479300022125244,
... | [
-823394.25
] | [
5.236336708068848,
2.5085012912750244,
1.6267520189285278,
-2.0189716815948486,
-4.153203010559082,
-2.7571098804473877,
1.0494065284729004,
-0.5570430159568787,
8.431723594665527,
8.832942962646484,
13.214794158935547,
6.862601280212402,
-3.5333173274993896,
2.6413002014160156,
-0.39289... |
[H+:16].[H+:37].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C-:36]([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[C:32]([H:33])([H:34])[H:35])[H:59])[H:60])[O:20][C@@:13]3([C:14]([C-:15... | [
0.35488998889923096,
2.289520025253296,
-1.061885952949524,
1.3634799718856812,
3.319662094116211,
-0.8892359733581543,
2.4333670139312744,
3.0699610710144043,
-0.056706998497247696,
3.4133989810943604,
2.110327959060669,
-0.7453870177268982,
4.468098163604736,
1.5814859867095947,
0.1226... | [
-869100.4375
] | [
5.532771587371826,
8.735931396484375,
-8.116239547729492,
-46.509124755859375,
4.798039436340332,
-45.47296142578125,
-131.8697509765625,
-318.50244140625,
-29.596542358398438,
-21.339378356933594,
4.8844146728515625,
-33.1596565246582,
-198.39776611328125,
246.2603302001953,
271.7990417... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-1.1237449645996094,
-3.8995161056518555,
-0.25538599491119385,
-2.3184750080108643,
-3.107938051223755,
0.26120999455451965,
-2.1930370330810547,
-1.6298500299453735,
-0.1127140000462532,
-3.342120885848999,
-0.7995280027389526,
0.419046014547348,
-3.3333029747009277,
-0.7058449983596802,... | [
-823396.1875
] | [
-5.239480495452881,
0.5492509603500366,
2.903128147125244,
3.2493975162506104,
5.299768447875977,
-2.3388400077819824,
0.898507297039032,
-7.792036056518555,
1.5625137090682983,
5.544457912445068,
16.193634033203125,
-10.558696746826172,
-1.2237293720245361,
0.685151994228363,
3.20464348... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.323522090911865,
-3.2195088863372803,
-0.13446000218391418,
-3.52148699760437,
-1.9224189519882202,
-0.14154699444770813,
-3.768723964691162,
-1.1075899600982666,
1.1280150413513184,
-2.769853115081787,
0.016429999843239784,
1.3047189712524414,
-1.7423850297927856,
-0.34031298756599426,... | [
-823395.3125
] | [
3.3348536491394043,
5.1552205085754395,
-2.67079496383667,
-3.9892146587371826,
-6.400864124298096,
5.920492649078369,
0.46093931794166565,
-2.552999258041382,
-7.319743633270264,
-5.020181655883789,
9.893197059631348,
-12.473857879638672,
3.7803239822387695,
-0.29429468512535095,
1.8728... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-5.777216911315918,
-0.9070490002632141,
1.6842739582061768,
-4.535347938537598,
-1.6695690155029297,
0.9196069836616516,
-3.6696629524230957,
-0.6758819818496704,
-0.003396000014618039,
-2.9758729934692383,
0.2323240041732788,
0.7674840092658997,
-2.2268800735473633,
-0.3491069972515106,
... | [
-823076.5
] | [
-51.33720779418945,
-12.385225296020508,
-25.004179000854492,
-142.97454833984375,
243.5267333984375,
-87.22991180419922,
-161.973876953125,
-144.7080535888672,
-53.422279357910156,
-49.89836883544922,
-0.6460708975791931,
137.67279052734375,
18.109342575073242,
5.655149459838867,
26.763... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.5648908615112305,
-1.6687380075454712,
-1.396252989768982,
-4.022069931030273,
-0.5561090111732483,
-0.5518699884414673,
-3.0503530502319336,
-0.9681559801101685,
0.4924609959125519,
-2.5775139331817627,
0.027932999655604362,
1.336238980293274,
-1.9755539894104004,
-0.4876849949359894,
... | [
-822986.75
] | [
-243.57371520996094,
74.3503646850586,
129.5626678466797,
-83.73932647705078,
98.31101989746094,
-18.403480529785156,
-125.02079010009766,
-167.0733184814453,
-38.76108932495117,
-81.96956634521484,
-1.5282138586044312,
114.53497314453125,
26.502222061157227,
-6.152619361877441,
46.53144... |
[H+:27].[H:28][C:14]1=[N+:13]([C:18]([C:17]([C:16]([C:15]1([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[C:12]([H:29])([H:30])[C@:9]([H:31])([C-:8]([H:32])[H:33])[O:10][H:11].[H:37][C:3]1=[N+:4]=[C:5]([C:6](=[S:7])[N:2]1[C:1]([H:38])([H:39])[H:40])[N:34]([O-:35])[O-:36] | [
-3.958296060562134,
-2.6511240005493164,
0.5383949875831604,
-3.7364799976348877,
-1.2428369522094727,
0.266865998506546,
-4.743712902069092,
-0.24226899445056915,
0.13839100301265717,
-4.4162139892578125,
0.8507859706878662,
0.005623000208288431,
-3.091737985610962,
0.6250090003013611,
... | [
-823080.875
] | [
-84.29800415039062,
3.454227924346924,
55.80999755859375,
-368.0412902832031,
-177.10565185546875,
32.005218505859375,
-264.9441833496094,
-314.0467529296875,
22.90486717224121,
76.22835540771484,
215.39569091796875,
-52.25191879272461,
74.62416076660156,
166.85052490234375,
14.609584808... |
[H+:29].[H:37][C:3]1=[N+:4]=[C:5]([C:6](=[S:7])[N:2]1[C:1]([H:38])([H:39])[H:40])[N:34]([O-:35])[O-:36].[H:32][C-:8]([H:33])[C@@:9]([H:31])([C:12](=[N+:13]1[C:18]([C:17]([C:16]([C:15]([C:14]1([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[H:30])[O:10][H:11] | [
-0.449321985244751,
-2.555561065673828,
1.1874359846115112,
-1.3534549474716187,
-1.894142985343933,
0.3294059932231903,
-2.0629940032958984,
-2.296696901321411,
-0.7339310050010681,
-2.979836940765381,
-1.5472609996795654,
-1.240684986114502,
-2.8398280143737793,
-0.5582730174064636,
-0... | [
-823058.0625
] | [
-24.815242767333984,
3.4000134468078613,
45.47047805786133,
-81.4944076538086,
66.47125244140625,
-30.476821899414062,
20.157434463500977,
-203.6842803955078,
-71.08631896972656,
-19.78891944885254,
-201.65228271484375,
-154.84133911132812,
32.878211975097656,
310.6800842285156,
259.4544... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-5.486268997192383,
-1.6477500200271606,
1.090620994567871,
-4.032014846801758,
-1.6232399940490723,
0.6323300004005432,
-3.840245008468628,
-0.8558840155601501,
-0.6784809827804565,
-3.924299955368042,
0.6473960280418396,
-0.5016930103302002,
-4.706689834594727,
0.9498609900474548,
0.18... | [
-823394.875
] | [
5.831911563873291,
-1.1923573017120361,
-0.5457468628883362,
-4.207455635070801,
-0.9509513974189758,
-2.899685859680176,
1.5816279649734497,
-5.922228813171387,
4.568460941314697,
15.862051010131836,
1.8727233409881592,
5.859563827514648,
-1.2854454517364502,
3.310112714767456,
2.583307... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
1.1391600370407104,
3.9005329608917236,
-0.26283299922943115,
2.3044180870056152,
3.1077260971069336,
0.3154590129852295,
2.205306053161621,
1.6324280500411987,
-0.07690399885177612,
3.3243210315704346,
0.8008570075035095,
0.5137519836425781,
3.252810001373291,
0.6976690292358398,
1.5928... | [
-823396
] | [
5.032010078430176,
-0.5911899209022522,
3.186706781387329,
-3.1027517318725586,
-5.276514530181885,
-2.5678598880767822,
-1.0243537425994873,
7.789714336395264,
1.5465738773345947,
-4.883639335632324,
-16.132848739624023,
-11.016088485717773,
1.025002360343933,
-0.7124484181404114,
3.261... |
[H:37][C:3]1=[N:4][C:5](=[C:6]([N:2]1[C:1]([H:38])([H:39])[H:40])[S:7][C:8]([H:32])([H:33])[C@@:9]([H:31])([C:12]([H:29])([H:30])[N:13]2[C:18]([C:17]([C:16]([C:15]([C:14]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])([H:19])[H:20])[O:10][H:11])[N+:34](=[O:35])[O-:36] | [
-4.59971809387207,
-1.0690959692001343,
-0.7325990200042725,
-3.696645975112915,
0.0066269999369978905,
-0.44107499718666077,
-3.972148895263672,
1.338541030883789,
-0.4705809950828552,
-2.951319932937622,
2.0589380264282227,
-0.13322100043296814,
-1.9509429931640625,
1.1834499835968018,
... | [
-823349.3125
] | [
-7.2736992835998535,
-10.927358627319336,
-1.887448787689209,
10.930258750915527,
5.8774638175964355,
1.036963701248169,
3.733393907546997,
4.126223087310791,
1.5168180465698242,
4.817102909088135,
10.542421340942383,
1.5207099914550781,
-40.60425567626953,
-18.327077865600586,
-14.04308... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.943723201751709,
-1.3139489889144897,
-1.6655319929122925,
-3.661129951477051,
-0.9539480209350586,
-0.9237849712371826,
-3.9601950645446777,
-0.40351399779319763,
0.46909099817276,
-2.711229085922241,
-0.22579699754714966,
1.3061100244522095,
-2.1272130012512207,
-1.1382579803466797,
... | [
-823396.5
] | [
6.449106693267822,
1.1490060091018677,
0.9774556756019592,
-9.112317085266113,
-1.2758711576461792,
1.087242603302002,
2.386483907699585,
-1.4279205799102783,
-7.36503267288208,
4.85529088973999,
13.063302040100098,
-6.905749797821045,
2.095919609069824,
-1.9565951824188232,
2.1140153408... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-5.988871097564697,
-2.1466150283813477,
1.472743034362793,
-4.958632946014404,
-1.0330250263214111,
1.6114979982376099,
-4.13951301574707,
-0.8698679804801941,
0.33060699701309204,
-3.100641965866089,
0.22897499799728394,
0.43842199444770813,
-2.359400987625122,
0.027323000133037567,
1.... | [
-823398.1875
] | [
2.9738364219665527,
4.342894077301025,
2.505756139755249,
1.2758746147155762,
-1.6099927425384521,
-6.149628639221191,
-3.9208271503448486,
-1.7088937759399414,
4.341671466827393,
6.266520977020264,
-3.9809980392456055,
-18.50689125061035,
2.582767963409424,
0.7320843935012817,
1.7164344... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-2.994692087173462,
-3.979335069656372,
0.6764659881591797,
-1.8263330459594727,
-3.2315239906311035,
0.04545599967241287,
-1.9352920055389404,
-1.7110340595245361,
0.1968490034341812,
-3.091280937194824,
-1.1151189804077148,
-0.5768510103225708,
-4.053260803222656,
-1.4972269535064697,
... | [
-823396.6875
] | [
4.871587753295898,
0.7121732831001282,
-3.3883140087127686,
-3.910785675048828,
3.9973504543304443,
2.5369930267333984,
5.273514747619629,
-7.484137535095215,
-1.190353274345398,
2.7977302074432373,
18.052663803100586,
8.692370414733887,
-4.076961994171143,
0.6176609992980957,
-0.0600072... |
[H:27][C:23]1=[C:24]([O:25][C:21](=[C:22]1[H:28])[C:20]([H:29])([H:30])[N:14]2[C:13]([N:12]=[C:11]([N:16]([C:15]2([H:18])[H:19])[H:17])[N:10]([H:33])[S:7](=[O:8])(=[O:9])[C:4]([H:5])([H:6])[C:3]([H:34])([H:35])[C:2]([H:36])([H:37])[C:1]([H:38])([H:39])[H:40])([H:31])[H:32])[H:26] | [
-4.338201999664307,
-3.1874589920043945,
-0.019401000812649727,
-4.447142124176025,
-1.6676239967346191,
0.013546000234782696,
-3.4896810054779053,
-1.06502103805542,
1.0414420366287231,
-3.4744489192962646,
0.449970006942749,
1.0008200407028198,
-2.8475430011749268,
0.8793659806251526,
... | [
-823397.3125
] | [
-2.4718997478485107,
5.646582126617432,
-0.5427764058113098,
4.531097888946533,
-7.101813316345215,
3.3648300170898438,
-5.596532344818115,
-2.9598946571350098,
-4.609014987945557,
10.270575523376465,
1.7112488746643066,
-12.242610931396484,
0.4632350504398346,
1.8610796928405762,
1.1386... |
[H:37][c:15]1[c:14]([c:19]([n:18][c:17]([n:16]1)[N:23]2[C:31]([C:29]([O:28][C:26]([C:24]2([H:25])[H:36])([H:27])[H:35])([H:30])[H:34])([H:32])[H:33])[N:20]([H:21])[H:22])[S:11](=[O:12])(=[O:13])[C:2]([C:3]([H:4])([H:5])[H:6])([C:7]([H:8])([H:9])[H:10])[C:1]([H:38])([H:39])[H:40] | [
3.1246700286865234,
1.544260025024414,
1.501891016960144,
3.5631649494171143,
0.24701599776744843,
0.8532609939575195,
3.226505994796753,
-0.9742590188980103,
1.6841440200805664,
2.164789915084839,
-0.9989070296287537,
1.9217870235443115,
3.478477954864502,
-1.8767989873886108,
1.1326010... | [
-823425.5
] | [
-1.5548639297485352,
2.3251307010650635,
-1.5219573974609375,
-10.022490501403809,
-1.3763765096664429,
-9.687792778015137,
-0.8958984613418579,
-1.9100861549377441,
-1.22496497631073,
-1.6932872533798218,
-1.0489048957824707,
2.176180839538574,
0.8077706098556519,
-2.8219552040100098,
1... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.