smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
-5.6038970947265625,
-1.6566460132598877,
-2.300278902053833,
-6.424225807189941,
-0.9372180104255676,
-2.2263500690460205,
-6.007567882537842,
-2.6420300006866455,
-2.523423910140991,
-4.920269966125488,
-1.3555630445480347,
-3.0993950366973877,
-4.928461074829102,
-1.7966419458389282,
... | [
-794272.1875
] | [
-3.901857614517212,
0.879253089427948,
-7.4228034019470215,
0.9716534614562988,
-0.4313613772392273,
0.3717762529850006,
0.43778616189956665,
2.3668229579925537,
-0.39057978987693787,
-0.3059394657611847,
-0.060310859233140945,
1.1280360221862793,
5.1860246658325195,
1.1546398401260376,
... |
[H:35][c:29]1[c:30]([c:31]([c:32]2[c:27]([c:28]1[H:36])[c:26]([c:25]([c:24]([c:23]2[C:21](=[O:22])[N:20]3[C:40]([C:41]([N+:14]([C:16]([C:19]3([H:46])[H:47])([H:17])[H:18])([H:15])[C:13]([H:48])([H:49])[c:10]4[c:11]([c:6]([c:7]([c:8]([c:9]4[O:50][C:51]([H:52])([H:53])[H:54])[H:55])[H:56])[O:5][C:1]([H:2])([H:3])[H:4])[H... | [
-6.158628940582275,
-2.819561004638672,
0.7808520197868347,
-5.441368103027344,
-3.6428520679473877,
0.7204229831695557,
-6.897140026092529,
-3.04087495803833,
1.5485169887542725,
-6.662422180175781,
-2.696774959564209,
-0.1816979944705963,
-5.534733772277832,
-1.6202000379562378,
1.1917... | [
-794278.5625
] | [
-3.0062971115112305,
-5.386476039886475,
-1.4042587280273438,
-0.19593320786952972,
0.8467959761619568,
-0.10865677893161774,
1.142516016960144,
-0.5998167395591736,
-2.103456735610962,
0.6594386100769043,
0.15310609340667725,
0.4680257737636566,
1.8984864950180054,
6.054629325866699,
3.... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
2.673309087753296,
1.5004229545593262,
1.946692943572998,
2.7641990184783936,
0.9058240056037903,
0.8955510258674622,
1.6231989860534668,
0.5201190114021301,
0.21191300451755524,
0.3435400128364563,
0.8742420077323914,
0.7794179916381836,
0.5051820278167725,
1.7042429447174072,
1.4711170... | [
-794288
] | [
3.6328351497650146,
1.5724674463272095,
6.496121883392334,
-7.0287299156188965,
-1.2847837209701538,
-2.8993301391601562,
-1.9465643167495728,
4.670390605926514,
-2.264460563659668,
-0.299296498298645,
2.8295669555664062,
6.1861653327941895,
-3.8404924869537354,
-3.2465407848358154,
-1.9... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
-4.635045051574707,
-2.7317280769348145,
-0.10248599946498871,
-4.324557781219482,
-2.874687910079956,
0.9334759712219238,
-4.807608127593994,
-3.7005228996276855,
-0.5694119930267334,
-5.555144786834717,
-2.1463799476623535,
-0.13113699853420258,
-3.614000082015991,
-2.1325719356536865,
... | [
-794267.1875
] | [
-9.684954643249512,
-8.711894989013672,
6.106991291046143,
-0.8039131164550781,
0.01115146093070507,
-2.809391498565674,
-0.13555239140987396,
1.823082447052002,
0.984443724155426,
1.4663068056106567,
-0.9505529403686523,
-0.14826557040214539,
7.084329605102539,
5.388252258300781,
-2.466... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
3.4100019931793213,
1.683122992515564,
-1.983301043510437,
3.296367883682251,
1.032196044921875,
-0.970878005027771,
2.0909459590911865,
0.441646009683609,
-0.661046028137207,
1.755370020866394,
-0.2840670049190521,
0.5320360064506531,
2.6252551078796387,
-0.3513849973678589,
1.186038017... | [
-794282.1875
] | [
4.513059139251709,
5.4847259521484375,
-3.5262084007263184,
-3.32593035697937,
-1.445824146270752,
0.9899376034736633,
-6.227041721343994,
-2.1074435710906982,
-0.2864457368850708,
1.1609176397323608,
-4.69347620010376,
2.8663535118103027,
-4.750608921051025,
-1.3226126432418823,
-0.2244... |
[H:39][c:33]1[c:34]([c:35]([c:36]2[c:31]([c:32]1[H:40])[c:30]([c:29]([c:28]([c:27]2[C:25](=[O:26])[N:24]3[C:44]([C:45]([N+:18]([C:20]([C:23]3([H:50])[H:51])([H:21])[H:22])([H:19])[C:17]([H:52])([H:53])[c:10]4[c:9]([c:8]([c:7]([c:6]([c:11]4[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[H... | [
-6.259408950805664,
-2.0634899139404297,
2.113473892211914,
-6.424007892608643,
-1.9332170486450195,
3.1813199520111084,
-7.198831081390381,
-1.9001870155334473,
1.5795350074768066,
-5.895340919494629,
-3.0766708850860596,
1.9248679876327515,
-5.291851997375488,
-1.0937739610671997,
1.76... | [
-794276.75
] | [
-5.1443657875061035,
-5.5136919021606445,
2.7677323818206787,
-0.5105469226837158,
-1.3190847635269165,
-2.0388946533203125,
0.9520471096038818,
-0.027780229225754738,
0.017305871471762657,
-0.2643882930278778,
1.0219974517822266,
-0.1828785091638565,
8.266962051391602,
6.736319541931152,
... |
[H:24][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:25])[H:26])[C@:15]([H:48])([C:13](=[O:14])[N:12]([H:49])[c:11]2[c:10]([c:9]([c:8]([c:7]([c:6]2[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[C:51]([H:52])([H:53])[H:54])[H:50])[N+:27]([H:28])([H:47])[C:29]([H:30])([H:31])[C@@:32]([H:46])([c:33]3[c:38]([c:37]([c:36]([c:35... | [
-2.0828449726104736,
-3.7505650520324707,
2.253024101257324,
-2.5378119945526123,
-4.513906955718994,
1.6169530153274536,
-2.8151280879974365,
-3.392569065093994,
2.9813079833984375,
-1.2304199934005737,
-4.178403854370117,
2.777479887008667,
-1.5602350234985352,
-2.686990976333618,
1.48... | [
-794293.75
] | [
-1.0958303213119507,
-5.6304192543029785,
4.511207103729248,
0.21979548037052155,
1.0315848588943481,
0.15957000851631165,
0.5018572211265564,
0.03300495818257332,
-0.9719511270523071,
-2.423661708831787,
-0.22583724558353424,
-0.2785695195198059,
1.094655156135559,
9.595956802368164,
-7... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
5.035898208618164,
3.42834210395813,
0.8564149737358093,
4.940561771392822,
3.914844036102295,
-0.11870399862527847,
5.898108005523682,
3.8365108966827393,
1.3796559572219849,
4.133885860443115,
3.6085190773010254,
1.448498010635376,
5.296654224395752,
2.0482800006866455,
0.7207059860229... | [
-794269
] | [
-1.5550014972686768,
7.681148529052734,
0.7528172731399536,
-0.06086345016956329,
-0.8657181262969971,
0.6804288625717163,
-2.15626859664917,
0.11946909874677658,
-1.0805829763412476,
0.608903706073761,
-0.6094692945480347,
-0.661567211151123,
0.5740476846694946,
-9.5714111328125,
-1.816... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C-:12]([H:31])[H:32])[O:33][H:34])([H:37])[H:41])([H:39])[H:40])[H:52])[H:53].[H:26][c:20]1[c:21]([c:22]([c:23]2[c:18]([c:19]1[H:27... | [
-4.524639129638672,
-2.526041030883789,
0.7214419841766357,
-4.388341903686523,
-1.40482497215271,
0.20835299789905548,
-3.1923720836639404,
-0.7712270021438599,
-0.26271799206733704,
-2.0938711166381836,
-1.687525987625122,
-0.18595999479293823,
-2.386115074157715,
-2.775813102722168,
0... | [
-793876.3125
] | [
35.715721130371094,
41.3395881652832,
-37.84782791137695,
-15.16133975982666,
-9.443120956420898,
34.43929672241211,
-105.86775207519531,
-241.73214721679688,
126.035888671875,
-27.871475219726562,
-39.28517532348633,
-9.137751579284668,
4.28045129776001,
60.7076301574707,
-8.67146778106... |
[H+:49].[H:35][c:29]1[c:30]([c:31]([c:32]\2[c:27]([c:28]1[H:36])[C:26](=[C:25]([C-:24](/[C:23]2=[C:21](\[N:20]3[C:40]([C:41]([N+:14]([C:16]([C:19]3([H:46])[H:47])([H:17])[H:18])([H:15])/[C:13](=[C:10]\4/[C:9](=[C:8]([C:7](=[C:6]([C+:11]4[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[O:50][C:51]([H:52])([H:53])[H:5... | [
7.5619611740112305,
2.1722280979156494,
0.9323959946632385,
7.9964280128479,
3.184596061706543,
1.0147639513015747,
7.722623825073242,
1.7036240100860596,
1.7588969469070435,
8.211064338684082,
1.6696029901504517,
0.07349999994039536,
6.205167770385742,
2.102303981781006,
0.2328220009803... | [
-793732.9375
] | [
7.960225582122803,
28.192678451538086,
-208.32252502441406,
-30.070459365844727,
-3.868957042694092,
-6.543659210205078,
-1.192203164100647,
-74.13432312011719,
121.36055755615234,
-18.07758140563965,
20.866254806518555,
47.3207893371582,
91.54676818847656,
84.81170654296875,
62.90736007... |
[H:24][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:25])[H:26])[C@:15]([H:48])([C:13](=[O:14])[N:12]([H:49])[c:11]2[c:10]([c:9]([c:8]([c:7]([c:6]2[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[C:51]([H:52])([H:53])[H:54])[H:50])[N+:27]([H:28])([H:47])[C:29]([H:30])([H:31])[C@@:32]([H:46])([c:33]3[c:38]([c:37]([c:36]([c:35... | [
-5.588387966156006,
-1.3813409805297852,
0.26259100437164307,
-6.263735771179199,
-0.9559490084648132,
1.0091869831085205,
-5.468080997467041,
-2.447093963623047,
0.4484589993953705,
-6.0025248527526855,
-1.2317990064620972,
-0.7377690076828003,
-4.2924580574035645,
-0.8296539783477783,
... | [
-794292.1875
] | [
-5.993740558624268,
-4.436639308929443,
-0.11739154160022736,
0.8238716721534729,
0.044084083288908005,
-0.6835641860961914,
-1.7218655347824097,
1.7274792194366455,
-0.4922153353691101,
0.5945066213607788,
0.36280667781829834,
0.8270331025123596,
9.526111602783203,
8.421232223510742,
0.... |
[H+:14].[H:55][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[C:18]([H:19])([H:20])[N+:21]2([C:48]([C:47]([N:27]([C:26]([C:23]2([H:24])[H:25])([H:53])[H:54])/[C:28](=[C:30]/3\[C-:39]4[C:38](=[C:37]([C:36](=[C:35]([C:34]4=[C:33]([C:32](=[C:31]3[H:46])[H:45])[H:44])[H:43])[H:42])[H:41])[H:40])/[O-:29])([H:51])[H:52])([H:49])[H:50... | [
4.771921157836914,
1.9409669637680054,
-2.2047290802001953,
5.819163799285889,
1.390401005744934,
-2.1915268898010254,
5.085006237030029,
3.067034959793091,
-2.581360101699829,
4.166257858276367,
1.4491389989852905,
-3.0985400676727295,
4.051599979400635,
1.8251579999923706,
-1.214401006... | [
-793738.6875
] | [
132.41749572753906,
-12.19378662109375,
-229.07296752929688,
-38.349609375,
18.09103012084961,
3.835756301879883,
-27.64991569519043,
-57.94947814941406,
32.66408157348633,
36.72211456298828,
22.416563034057617,
13.628782272338867,
-124.48966979980469,
8.526086807250977,
210.513336181640... |
[H:35][c:29]1[c:30]([c:31]([c:32]2[c:27]([c:28]1[H:36])[c:26]([c:25]([c:24]([c:23]2[C:21](=[O:22])[N:20]3[C:40]([C:41]([N+:14]([C:16]([C:19]3([H:46])[H:47])([H:17])[H:18])([H:15])[C:13]([H:48])([H:49])[c:10]4[c:11]([c:6]([c:7]([c:8]([c:9]4[O:50][C:51]([H:52])([H:53])[H:54])[H:55])[H:56])[O:5][C:1]([H:2])([H:3])[H:4])[H... | [
-7.072635173797607,
-0.5372580289840698,
-1.5822720527648926,
-7.951941013336182,
0.08612299710512161,
-1.7308059930801392,
-6.610633850097656,
-0.748399019241333,
-2.5509839057922363,
-7.369843006134033,
-1.474249005317688,
-1.1033790111541748,
-6.211781978607178,
0.21485300362110138,
-... | [
-794276.25
] | [
-3.8506383895874023,
-2.7607455253601074,
-3.5634822845458984,
1.126381754875183,
-2.093195915222168,
-0.4589803218841553,
-0.06560555100440979,
0.007761198561638594,
0.8494617342948914,
0.520778238773346,
0.5021027326583862,
-0.19960331916809082,
3.251986026763916,
4.412528991699219,
4.... |
[H:39][c:33]1[c:34]([c:35]([c:36]2[c:31]([c:32]1[H:40])[c:30]([c:29]([c:28]([c:27]2[C:25](=[O:26])[N:24]3[C:44]([C:45]([N+:18]([C:20]([C:23]3([H:50])[H:51])([H:21])[H:22])([H:19])[C:17]([H:52])([H:53])[c:10]4[c:9]([c:8]([c:7]([c:6]([c:11]4[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[H... | [
5.289385795593262,
2.077176094055176,
-2.0629689693450928,
6.113890171051025,
2.530463933944702,
-1.4733580350875854,
5.862184047698975,
1.326164960861206,
-2.6951780319213867,
4.961629867553711,
2.780052900314331,
-2.9045350551605225,
4.0932230949401855,
1.5021189451217651,
-1.616672992... | [
-793705.5625
] | [
36.17995834350586,
-3.307594060897827,
-95.0231704711914,
-31.77062225341797,
-0.8374683260917664,
16.326345443725586,
-12.473666191101074,
8.507640838623047,
18.499448776245117,
9.613269805908203,
-10.756122589111328,
35.932106018066406,
12.87636661529541,
-32.692176818847656,
75.601226... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
-3.802851915359497,
-1.397832989692688,
-1.9092069864273071,
-3.4183459281921387,
-0.5615860223770142,
-1.1230210065841675,
-2.062969923019409,
-0.39493298530578613,
-0.8906459808349609,
-1.1394890546798706,
-1.2132200002670288,
-1.640645980834961,
-1.673030972480774,
-1.5977180004119873,
... | [
-794283.6875
] | [
-5.344786167144775,
-4.291624069213867,
-1.6456172466278076,
5.564321517944336,
0.06601821631193161,
-0.34707915782928467,
3.843905210494995,
1.564719319343567,
-4.146334648132324,
-3.6833701133728027,
-4.887791633605957,
-3.4808483123779297,
4.847446441650391,
0.006044129841029644,
2.56... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N+:3](=[C:38]([H:39])[H:40])[C:4]([H:5])([H:45])[C:6]([H:43])([H:44])[N+:7](=[C:36]([H:37])[H:41])[H:42])[H:52])[H:53].[H:26][c:20]1[c:21]([c:22]([c:23]2[c:18]([c:19]1[H:27])[c:17]([c:16]([c:15]([c:14]2[O:13][C:12]([H:31])([H:32])[C@:11]([H:35]... | [
-3.6494619846343994,
-0.08718600124120712,
2.6317620277404785,
-3.248321056365967,
-0.20819999277591705,
1.376747965812683,
-2.01943302154541,
0.3351440131664276,
0.9058330059051514,
-1.2144579887390137,
0.833948016166687,
1.8377840518951416,
-1.7570149898529053,
0.7499970197677612,
2.67... | [
-793723.875
] | [
58.791141510009766,
-12.012593269348145,
-144.01025390625,
-60.55803298950195,
8.01956558227539,
113.98649597167969,
-332.6231689453125,
-11.111899375915527,
463.0894470214844,
-117.8796157836914,
118.72328186035156,
31.72023582458496,
-34.73360824584961,
7.039684772491455,
87.0896987915... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
-4.637692928314209,
-0.7141860127449036,
-1.2510850429534912,
-3.945897102355957,
-0.2880510091781616,
-0.35374701023101807,
-3.0771310329437256,
-1.13618004322052,
0.3178600072860718,
-1.8409260511398315,
-0.7156739830970764,
0.9229639768600464,
-1.8760900497436523,
0.3519499897956848,
... | [
-794282.0625
] | [
-3.0769803524017334,
1.5996358394622803,
-5.860101222991943,
2.671278953552246,
-4.689661502838135,
2.5055735111236572,
-2.1821906566619873,
-4.727642059326172,
3.9162142276763916,
5.565418720245361,
2.817169189453125,
-3.8912575244903564,
3.144443988800049,
-3.717142105102539,
0.1709052... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
-4.703322887420654,
-3.0601699352264404,
-1.4450000524520874,
-4.021810054779053,
-3.1399900913238525,
-2.297537088394165,
-5.613234996795654,
-2.535856008529663,
-1.7502650022506714,
-4.9622321128845215,
-4.057697772979736,
-1.0959149599075317,
-4.085590839385986,
-2.4255340099334717,
-... | [
-794271.3125
] | [
-3.212953567504883,
-3.4880974292755127,
-6.34391975402832,
-0.4985630512237549,
0.5080875754356384,
0.919786810874939,
0.9170001745223999,
-0.015217641368508339,
0.4144669771194458,
0.09501272439956665,
1.7131414413452148,
-1.6636713743209839,
4.26747465133667,
6.789461135864258,
7.2483... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C-:12]([H:31])[H:32])[O:33][H:34])([H:37])[H:41])([H:39])[H:40])[H:52])[H:53].[H:26][c:20]1[c:21]([c:22]([c:23]2[c:18]([c:19]1[H:27... | [
-2.9431509971618652,
-1.7461459636688232,
1.8793790340423584,
-2.9393160343170166,
-1.0979599952697754,
0.7793030142784119,
-1.8004120588302612,
-0.6363289952278137,
0.04667700082063675,
-0.625648021697998,
-1.221405029296875,
0.5333369970321655,
-0.8430200219154358,
-2.2049450874328613,
... | [
-793788.25
] | [
27.203161239624023,
48.7756233215332,
-93.1288070678711,
-30.785558700561523,
-28.03484344482422,
81.92220306396484,
-111.53254699707031,
-245.80018615722656,
182.69412231445312,
-17.218021392822266,
-36.42301559448242,
38.75448226928711,
5.145845413208008,
40.54008865356445,
-12.9839029... |
[H:24][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:25])[H:26])[C@:15]([H:48])([C:13](=[O:14])[N:12]([H:49])[c:11]2[c:10]([c:9]([c:8]([c:7]([c:6]2[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[C:51]([H:52])([H:53])[H:54])[H:50])[N+:27]([H:28])([H:47])[C:29]([H:30])([H:31])[C@@:32]([H:46])([c:33]3[c:38]([c:37]([c:36]([c:35... | [
4.344123840332031,
2.9412379264831543,
1.2147810459136963,
5.1161627769470215,
2.6935338973999023,
1.9475159645080566,
3.656867027282715,
3.667793035507202,
1.6443849802017212,
4.806459903717041,
3.364288091659546,
0.3194980025291443,
3.5544979572296143,
1.8125790357589722,
0.89971500635... | [
-794291.1875
] | [
2.5475656986236572,
6.415214538574219,
2.1643569469451904,
-0.646402895450592,
-0.23080109059810638,
-0.8249638080596924,
2.3697140216827393,
-0.31228360533714294,
-0.5571354627609253,
-0.3471526801586151,
-0.869904100894928,
0.532503604888916,
-3.6205132007598877,
-11.036473274230957,
-... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
3.731497049331665,
0.1364089995622635,
-2.4275190830230713,
3.3542940616607666,
-0.2228199988603592,
-1.3337839841842651,
2.013550043106079,
-0.14371700584888458,
-0.9985970258712769,
1.1014959812164307,
0.36250799894332886,
-1.9972989559173584,
1.5753610134124756,
0.23766499757766724,
-... | [
-794285.4375
] | [
5.249910831451416,
2.7244083881378174,
-3.3895223140716553,
-5.559201240539551,
0.09751124680042267,
-0.2497054487466812,
-4.159454822540283,
-4.007036209106445,
-2.9177825450897217,
4.2350945472717285,
2.6320459842681885,
-5.711398124694824,
-4.532167911529541,
1.67995023727417,
2.51073... |
[H+:38].[H:35][c:29]1[c:30]([c:31]([c:32]2[c:27]([c:28]1[H:36])[C:26](=[C-:25][C:24](=[C:23]2[C:21](=[O:22])[N+:20](=[C:19]([H:46])[H:47])[C:40]([H:44])([H:45])[C:41]([H:42])([H:43])[N@+:14]([H:15])([C-:16]([H:17])[H:18])[C:13]([H:48])([H:49])[c:10]3[c:11]([c:6]([c:7]([c:8]([c:9]3[O:50][C:51]([H:52])([H:53])[H:54])[H:5... | [
-6.7557268142700195,
-2.71488094329834,
0.07225199788808823,
-7.606939792633057,
-3.1619880199432373,
-0.3028709888458252,
-5.840930938720703,
-3.1403961181640625,
-0.5686900019645691,
-6.615117073059082,
-2.8551619052886963,
1.0408509969711304,
-6.860360145568848,
-1.534551978111267,
-0... | [
-793755.8125
] | [
65.18273162841797,
-75.96721649169922,
-146.31524658203125,
-39.512535095214844,
-45.49774169921875,
-3.011547803878784,
-35.21048355102539,
-13.959565162658691,
44.42611312866211,
11.96771240234375,
5.018718242645264,
104.95396423339844,
27.05615234375,
122.35453033447266,
38.1899032592... |
[H+:53].[H:37][C:35]1=[C:34]([C:33](=[C:32]([C:31]2=[C:30]([C:29](=[C:28](/[C:27](=[C:25](\[N:24]3[C:44]([C:45]([N+:18]([C:20]([C:23]3([H:50])[H:51])([H:21])[H:22])([H:19])/[C:17](=[C:10]/4\[C:9](=[C:8]([C:7](=[C:6](\[C:11]4=[O+:12]/[C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[H:54])/[H:52]... | [
-7.1971330642700195,
-1.2607309818267822,
1.3172420263290405,
-7.302216053009033,
-2.22798490524292,
1.7025020122528076,
-7.193324089050293,
-0.3715749979019165,
1.944949984550476,
-7.896972179412842,
-1.134518027305603,
0.38533899188041687,
-5.894322872161865,
-1.5369490385055542,
0.609... | [
-793777
] | [
3.844404458999634,
-9.916679382324219,
-99.4676513671875,
-22.015689849853516,
-20.056015014648438,
31.950162887573242,
5.5457539558410645,
-11.062117576599121,
4.897073268890381,
16.68653678894043,
-0.11366094648838043,
49.485076904296875,
-21.567516326904297,
10.865232467651367,
45.945... |
[H+:14].[H+:42].[H:55][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[C:18]([H:19])([H:20])[N+:21]2([C:48]([C:47]([N:27]([C:26]([C:23]2([H:24])[H:25])([H:53])[H:54])/[C:28](=[C:30]/3\[C-:39]4[C:38](=[C:37]([C-:36]=[C:35]([C:34]4=[C:33]([C:32](=[C:31]3[H:46])[H:45])[H:44])[H:43])[H:41])[H:40])/[O-:29])([H:51])[H:52])([H:49])[H:5... | [
5.894853115081787,
1.4380069971084595,
-2.005013942718506,
6.451554775238037,
2.393364906311035,
-2.31032395362854,
5.3795599937438965,
1.2246710062026978,
-2.9621100425720215,
6.686225891113281,
0.6648820042610168,
-1.949571967124939,
5.098167896270752,
1.466860055923462,
-1.07801294326... | [
-793743.5
] | [
144.9580841064453,
-29.309267044067383,
-207.1519775390625,
-19.469768524169922,
-17.141355514526367,
30.198659896850586,
3.2077324390411377,
-5.7652177810668945,
-8.364093780517578,
2.476248025894165,
1.921492576599121,
3.2847540378570557,
-165.16845703125,
27.35809326171875,
220.585235... |
[H+:16].[H+:49].[H:55][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[C:18]([H:19])([H:20])[N@@+:21]2([C-:48]([C:47]([N:27]([C:26]([C:23]2([H:24])[H:25])([H:53])[H:54])/[C:28](=[C:30]/3\[C-:39]4[C:38](=[C:37]([C:36](=[C:35]([C:34]4=[C:33]([C:32](=[C:31]3[H:46])[H:45])[H:44])[H:43])[H:42])[H:41])[H:40])/[O-:29])([H:51])[H:52])[H... | [
-4.4750518798828125,
-2.150576114654541,
-2.340034008026123,
-3.7573819160461426,
-1.6815730333328247,
-3.1957409381866455,
-5.334746837615967,
-1.5553439855575562,
-2.386315107345581,
-4.625464916229248,
-3.227735996246338,
-2.712873935699463,
-3.843648910522461,
-2.3464059829711914,
-1... | [
-793755.5
] | [
-43.24777603149414,
-20.84327507019043,
-292.661376953125,
-33.39111328125,
-13.628413200378418,
25.825077056884766,
-39.84633255004883,
16.216615676879883,
10.99164867401123,
-15.297978401184082,
37.540374755859375,
-4.296950817108154,
138.6559600830078,
58.3868522644043,
316.7990722656... |
[H:35][c:29]1[c:30]([c:31]([c:32]2[c:27]([c:28]1[H:36])[c:26]([c:25]([c:24]([c:23]2[C:21](=[O:22])[N:20]3[C:40]([C:41]([N+:14]([C:16]([C:19]3([H:46])[H:47])([H:17])[H:18])([H:15])[C:13]([H:48])([H:49])[c:10]4[c:11]([c:6]([c:7]([c:8]([c:9]4[O:50][C:51]([H:52])([H:53])[H:54])[H:55])[H:56])[O:5][C:1]([H:2])([H:3])[H:4])[H... | [
-4.738010883331299,
-3.8481171131134033,
-0.582921028137207,
-4.976081848144531,
-3.5172019004821777,
-1.5978569984436035,
-3.6679399013519287,
-4.062274932861328,
-0.503616988658905,
-5.301600933074951,
-4.751213073730469,
-0.3584820032119751,
-5.147422790527344,
-2.899266004562378,
0.3... | [
-794280.25
] | [
1.5190485715866089,
-4.1825079917907715,
-3.797070026397705,
0.24283480644226074,
0.17644068598747253,
0.6668974757194519,
-0.5945244431495667,
0.5605612993240356,
0.0013708091573789716,
1.71098792552948,
1.134308934211731,
-1.4141508340835571,
-3.7517077922821045,
2.1619925498962402,
5.... |
[H+:28].[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][C:14]3=[C:15]([C:16](=[C-:17][c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:... | [
3.7957239151000977,
2.447316884994507,
-0.016374999657273293,
4.151749134063721,
1.2816259860992432,
-0.3588539958000183,
3.204272985458374,
0.5801540017127991,
-0.9962000250816345,
1.8406939506530762,
1.066344976425171,
-1.3502780199050903,
1.9725439548492432,
1.9988479614257812,
-1.554... | [
-793811.5
] | [
50.012359619140625,
-51.22244644165039,
-7.456531524658203,
-41.40457534790039,
90.80023956298828,
17.65001678466797,
-79.1415786743164,
-109.6978988647461,
-14.76948070526123,
-35.67335510253906,
-126.24295043945312,
25.53928565979004,
1.399940013885498,
146.92831420898438,
-2.724956274... |
[H:24][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:25])[H:26])[C@:15]([H:48])([C:13](=[O:14])[N:12]([H:49])[c:11]2[c:10]([c:9]([c:8]([c:7]([c:6]2[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[C:51]([H:52])([H:53])[H:54])[H:50])[N+:27]([H:28])([H:47])[C:29]([H:30])([H:31])[C@@:32]([H:46])([c:33]3[c:38]([c:37]([c:36]([c:35... | [
-5.253990173339844,
-1.7783139944076538,
1.9268399477005005,
-5.992740154266357,
-2.0511651039123535,
1.1690599918365479,
-5.7397050857543945,
-1.2223320007324219,
2.7327890396118164,
-4.801208019256592,
-2.6815199851989746,
2.331876039505005,
-4.189455986022949,
-1.0405490398406982,
1.3... | [
-794295.1875
] | [
-4.239119529724121,
-4.898407459259033,
3.3067901134490967,
0.718177080154419,
0.6968821287155151,
0.3804019093513489,
0.5221110582351685,
-0.09288180619478226,
-0.956936240196228,
-2.1697607040405273,
1.1393214464187622,
-0.2324802130460739,
6.5182366371154785,
9.02327823638916,
-5.6857... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
4.762263774871826,
1.1256059408187866,
-2.2520968914031982,
5.314448833465576,
2.0857009887695312,
-2.5453789234161377,
4.140851974487305,
0.9843379855155945,
-3.144803047180176,
5.547973155975342,
0.3285900056362152,
-2.3456320762634277,
4.118450164794922,
1.0850390195846558,
-1.2274750... | [
-793814.75
] | [
141.09629821777344,
-23.285995483398438,
-237.97195434570312,
-17.005155563354492,
-17.744375228881836,
29.212993621826172,
-3.994795083999634,
-4.705215930938721,
-13.675908088684082,
-2.050830125808716,
7.539781093597412,
0.19658896327018738,
-148.19174194335938,
17.11246109008789,
262... |
[H+:28].[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][C:14]3=[C:15]([C:16](=[C-:17][c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:... | [
-3.9532840251922607,
-1.9648059606552124,
1.3085399866104126,
-3.3016350269317627,
-1.0616400241851807,
0.6484259963035583,
-1.9209109544754028,
-0.8990499973297119,
0.5826330184936523,
-1.216649055480957,
0.027241000905632973,
0.027595000341534615,
-1.8814380168914795,
0.6400319933891296,... | [
-793573.25
] | [
73.92916870117188,
69.29928588867188,
-54.26386642456055,
-41.25450897216797,
-32.31703186035156,
54.19506072998047,
-186.7613067626953,
-191.50228881835938,
155.53271484375,
5.6483917236328125,
78.42359924316406,
-68.85911560058594,
-3.7837913036346436,
20.710634231567383,
1.64492702484... |
[H:35][c:29]1[c:30]([c:31]([c:32]2[c:27]([c:28]1[H:36])[c:26]([c:25]([c:24]([c:23]2[C:21](=[O:22])[N:20]3[C:40]([C:41]([N+:14]([C:16]([C:19]3([H:46])[H:47])([H:17])[H:18])([H:15])[C:13]([H:48])([H:49])[c:10]4[c:11]([c:6]([c:7]([c:8]([c:9]4[O:50][C:51]([H:52])([H:53])[H:54])[H:55])[H:56])[O:5][C:1]([H:2])([H:3])[H:4])[H... | [
7.040273189544678,
0.2042360007762909,
1.9364550113677979,
6.625438213348389,
-0.28828200697898865,
2.8203980922698975,
7.5828938484191895,
-0.5240560173988342,
1.3279839754104614,
7.722410202026367,
0.9919040203094482,
2.2494750022888184,
6.033156871795654,
0.8528569936752319,
1.1869299... | [
-794277.4375
] | [
4.457395553588867,
-2.361478328704834,
3.3777472972869873,
0.033850446343421936,
0.21717007458209991,
-0.8214988708496094,
-0.6127172708511353,
0.2749563157558441,
0.19895705580711365,
-0.5979941487312317,
-2.4028220176696777,
0.02085147798061371,
-3.802313804626465,
4.369431495666504,
-... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
-3.89902400970459,
-1.5975500345230103,
1.615718960762024,
-3.4448471069335938,
-0.6703910231590271,
0.9834589958190918,
-2.0803680419921875,
-0.5616649985313416,
0.7863050103187561,
-1.4595019817352295,
0.1322679966688156,
-0.30841800570487976,
-2.1707310676574707,
0.8208699822425842,
-... | [
-794285.9375
] | [
-5.623724460601807,
-4.090321063995361,
0.8751323819160461,
5.031163692474365,
-0.11391826719045639,
0.3050477206707001,
4.000715732574463,
1.0952266454696655,
4.464145660400391,
-0.2881189286708832,
-0.6337300539016724,
-7.71051549911499,
4.53698205947876,
-1.753753423690796,
-0.5095734... |
[H:39][c:33]1[c:34]([c:35]([c:36]2[c:31]([c:32]1[H:40])[c:30]([c:29]([c:28]([c:27]2[C:25](=[O:26])[N:24]3[C:44]([C:45]([N+:18]([C:20]([C:23]3([H:50])[H:51])([H:21])[H:22])([H:19])[C:17]([H:52])([H:53])[c:10]4[c:9]([c:8]([c:7]([c:6]([c:11]4[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[H... | [
-5.738059997558594,
-2.6834030151367188,
1.0324640274047852,
-6.1243109703063965,
-2.184072971343994,
1.9250270128250122,
-6.504639148712158,
-2.699280023574829,
0.2534880042076111,
-5.458601951599121,
-3.7046420574188232,
1.284487009048462,
-4.547365188598633,
-2.077871084213257,
0.5736... | [
-794274.125
] | [
-6.084578037261963,
-3.906489372253418,
2.6605923175811768,
0.338474839925766,
-0.030105624347925186,
-1.006616234779358,
0.665429413318634,
0.4106735289096832,
0.5984684824943542,
-1.9510502815246582,
1.6349519491195679,
-0.07501029223203659,
7.201973915100098,
6.438815116882324,
-4.831... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
7.577548980712891,
-0.9562510251998901,
0.21888600289821625,
8.526063919067383,
-0.7327640056610107,
-0.264957994222641,
7.254030227661133,
-1.961879014968872,
-0.06556099653244019,
7.702693939208984,
-0.9029070138931274,
1.3040339946746826,
6.677488803863525,
0.026751000434160233,
-0.24... | [
-794268.5625
] | [
5.101967811584473,
-5.840469837188721,
2.6201746463775635,
-1.491532802581787,
-1.2681727409362793,
1.4289131164550781,
-0.1950865387916565,
1.1237101554870605,
0.25438350439071655,
-0.5663694739341736,
0.18967445194721222,
-0.9114125370979309,
-7.960652828216553,
6.520201206207275,
-1.8... |
[H+:14].[H:55][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[C:18]([H:19])([H:20])[N+:21]2([C:48]([C:47]([N:27]([C:26]([C:23]2([H:24])[H:25])([H:53])[H:54])/[C:28](=[C:30]/3\[C-:39]4[C:38](=[C:37]([C:36](=[C:35]([C:34]4=[C:33]([C:32](=[C:31]3[H:46])[H:45])[H:44])[H:43])[H:42])[H:41])[H:40])/[O-:29])([H:51])[H:52])([H:49])[H:50... | [
6.837662220001221,
1.3962969779968262,
-1.8589760065078735,
6.314486980438232,
1.4271119832992554,
-2.843226909637451,
7.525925159454346,
0.5600810050964355,
-1.9640259742736816,
7.521821022033691,
2.213826894760132,
-1.9689569473266602,
6.043430805206299,
1.3564380407333374,
-0.92070597... | [
-793592.375
] | [
101.49140167236328,
-40.48997116088867,
-204.0812530517578,
2.91648530960083,
-2.5429635047912598,
-2.9396812915802,
5.212591648101807,
-17.897705078125,
3.644256830215454,
1.4825692176818848,
27.744781494140625,
22.820117950439453,
-149.85794067382812,
18.034168243408203,
219.8899536132... |
[H+:38].[H+:47].[H:55][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:56])[O:5][C:1]([H:2])([H:3])[H:4])[O:12][C:13]([H:14])([H:15])[H:16])[C:17]([H:52])([H:53])[N@@+:18]2([C-:45]([C:44]([N:24]([C:23]([C:20]2([H:21])[H:22])([H:50])[H:51])[C:25]#[O+:26])([H:48])[H:49])[H:46])[H:19])[H:54].[H:37][C:35]1=[C-:34][C:33](=[C:32]([C... | [
-5.26301908493042,
-2.82828688621521,
-1.011826992034912,
-4.999812126159668,
-3.89827299118042,
-0.9150320291519165,
-6.122579097747803,
-2.4405980110168457,
-0.7116590142250061,
-5.240241050720215,
-2.6755199432373047,
-2.200532913208008,
-4.22354793548584,
-2.349234104156494,
-0.59296... | [
-793598.25
] | [
-72.59445190429688,
-152.64822387695312,
-201.86216735839844,
-42.972816467285156,
-4.197046279907227,
-0.09282844513654709,
-94.78436279296875,
23.915714263916016,
44.107421875,
-19.62251091003418,
-8.734128952026367,
35.53397750854492,
231.3927001953125,
210.20330810546875,
151.3890533... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
-4.959344863891602,
-1.8467040061950684,
-0.3351919949054718,
-4.427764892578125,
-0.8575180172920227,
0.11672499775886536,
-3.186655044555664,
-0.9546859860420227,
0.7306560277938843,
-2.2084829807281494,
0.0986040011048317,
0.7531319856643677,
-2.694972038269043,
1.0634859800338745,
0.... | [
-794284.0625
] | [
-4.30168342590332,
-2.3195667266845703,
-4.6939005851745605,
5.098621368408203,
-1.961249589920044,
2.796628475189209,
0.8590716123580933,
-3.4114127159118652,
5.238053798675537,
4.120673656463623,
4.128453731536865,
-5.8555474281311035,
4.439775466918945,
-1.9254021644592285,
0.54363018... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
3.8991498947143555,
-1.0661849975585938,
-2.072951078414917,
3.5995349884033203,
-0.2868730127811432,
-1.1962729692459106,
2.27793288230896,
-0.1406719982624054,
-0.8129079937934875,
1.848770022392273,
0.28945299983024597,
0.4896959960460663,
2.649718999862671,
0.8385220170021057,
0.9857... | [
-794285.75
] | [
4.816190719604492,
-4.152033805847168,
-2.2695322036743164,
-4.876968860626221,
0.47790247201919556,
0.33136582374572754,
-4.529082298278809,
2.7266933917999268,
-3.7039666175842285,
1.4736577272415161,
-2.823117256164551,
7.49330997467041,
-4.60760498046875,
-1.7015262842178345,
0.73238... |
[H+:49].[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C-:48]([N@@+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4... | [
-4.997161865234375,
-1.8308839797973633,
-2.1538279056549072,
-5.800403118133545,
-1.2446110248565674,
-2.1017680168151855,
-5.165541172027588,
-2.7609798908233643,
-2.52272891998291,
-4.388783931732178,
-1.4386850595474243,
-3.0718610286712646,
-4.283502101898193,
-2.114988088607788,
-1... | [
-793724.4375
] | [
3.5523509979248047,
27.325361251831055,
-226.7772674560547,
-81.33305358886719,
51.99163055419922,
20.29256820678711,
-44.546268463134766,
-64.18048858642578,
-38.25517654418945,
-14.54462718963623,
5.117351531982422,
25.96660614013672,
152.21197509765625,
47.089195251464844,
273.9954223... |
[H:24][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:25])[H:26])[C@:15]([H:48])([C:13](=[O:14])[N:12]([H:49])[c:11]2[c:10]([c:9]([c:8]([c:7]([c:6]2[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[C:51]([H:52])([H:53])[H:54])[H:50])[N+:27]([H:28])([H:47])[C:29]([H:30])([H:31])[C@@:32]([H:46])([c:33]3[c:38]([c:37]([c:36]([c:35... | [
-5.27671480178833,
-0.6983330249786377,
1.44405996799469,
-5.266425132751465,
-1.7228779792785645,
1.8113950490951538,
-5.947587013244629,
-0.6278849840164185,
0.5842729806900024,
-5.621795177459717,
-0.031007999554276466,
2.2378010749816895,
-3.942064046859741,
-0.4131770133972168,
1.07... | [
-794290.9375
] | [
-6.131041049957275,
-2.972808361053467,
2.323094606399536,
-1.496796727180481,
1.9137088060379028,
-0.3813979923725128,
0.8732883930206299,
0.3497638404369354,
0.5059969425201416,
0.5757801532745361,
-0.23559536039829254,
-0.8851466178894043,
10.052789688110352,
5.566081523895264,
-3.865... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
-2.9762349128723145,
-0.45849600434303284,
2.5132999420166016,
-2.82532000541687,
-0.4096049964427948,
1.2161539793014526,
-1.599776029586792,
-0.19621099531650543,
0.5485010147094727,
-0.5106620192527771,
-0.3042150139808655,
1.3619979619979858,
-0.785336971282959,
-0.9140650033950806,
... | [
-793715.375
] | [
35.886497497558594,
5.0231852531433105,
-131.66429138183594,
-55.45941162109375,
-1.5245531797409058,
110.154052734375,
-160.28216552734375,
-248.0098876953125,
438.1241149902344,
-47.088497161865234,
24.424678802490234,
90.96202087402344,
1.7727775573730469,
-0.9159957766532898,
20.9045... |
[H:39][c:33]1[c:34]([c:35]([c:36]2[c:31]([c:32]1[H:40])[c:30]([c:29]([c:28]([c:27]2[C:25](=[O:26])[N:24]3[C:44]([C:45]([N+:18]([C:20]([C:23]3([H:50])[H:51])([H:21])[H:22])([H:19])[C:17]([H:52])([H:53])[c:10]4[c:9]([c:8]([c:7]([c:6]([c:11]4[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[H... | [
5.819126129150391,
3.1598479747772217,
0.38533300161361694,
5.832395076751709,
4.0524091720581055,
-0.23722100257873535,
5.527914047241211,
3.433655023574829,
1.4029749631881714,
6.814459800720215,
2.708362102508545,
0.3923780024051666,
4.867250919342041,
2.303870916366577,
-0.2121849954... | [
-794273.625
] | [
4.579853057861328,
5.1775898933410645,
2.94838285446167,
0.9020943641662598,
-1.0754057168960571,
2.046834945678711,
0.29987871646881104,
-0.6355253458023071,
-0.8222352862358093,
-0.9007745385169983,
-0.08949153870344162,
0.12346412986516953,
-7.4746012687683105,
-8.46922779083252,
-2.5... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
-4.433621883392334,
-2.5676310062408447,
0.36636799573898315,
-4.445261001586914,
-1.3937959671020508,
0.07900000363588333,
-3.2939999103546143,
-0.7829909920692444,
-0.3715749979019165,
-2.073913097381592,
-1.5479880571365356,
-0.44972899556159973,
-2.2902660369873047,
-2.547934055328369,... | [
-794282.75
] | [
-4.671000003814697,
-6.08340311050415,
1.0120353698730469,
2.674595594406128,
1.4152406454086304,
-1.181824803352356,
7.208642959594727,
1.373735785484314,
-2.1298141479492188,
-0.587386965751648,
-3.9678354263305664,
7.083224296569824,
3.9891281127929688,
3.3314836025238037,
-1.94061267... |
[H:35][c:29]1[c:30]([c:31]([c:32]2[c:27]([c:28]1[H:36])[c:26]([c:25]([c:24]([c:23]2[C:21](=[O:22])[N:20]3[C:40]([C:41]([N+:14]([C:16]([C:19]3([H:46])[H:47])([H:17])[H:18])([H:15])[C:13]([H:48])([H:49])[c:10]4[c:11]([c:6]([c:7]([c:8]([c:9]4[O:50][C:51]([H:52])([H:53])[H:54])[H:55])[H:56])[O:5][C:1]([H:2])([H:3])[H:4])[H... | [
2.3789279460906982,
4.322449207305908,
0.6836689710617065,
1.9046629667282104,
5.035006999969482,
1.3554940223693848,
3.461158037185669,
4.475612163543701,
0.702938973903656,
2.001707077026367,
4.473293781280518,
-0.33182400465011597,
2.0286059379577637,
3.046178102493286,
1.176828980445... | [
-794275.6875
] | [
1.2866573333740234,
5.138101100921631,
-2.0635135173797607,
1.298803687095642,
-0.12617847323417664,
-1.7131496667861938,
-0.6012646555900574,
-0.34193387627601624,
-0.15283691883087158,
0.43171948194503784,
-0.3524426221847534,
0.39943432807922363,
-1.356442928314209,
-4.508461952209473,
... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
-4.715078830718994,
-0.6713520288467407,
-1.332406997680664,
-4.044388771057129,
-0.2464739978313446,
-0.41859498620033264,
-3.1696441173553467,
-1.0892599821090698,
0.25176098942756653,
-1.9529190063476562,
-0.6597080230712891,
0.8887079954147339,
-2.0039360523223877,
0.4069730043411255,
... | [
-794282.125
] | [
-3.031602382659912,
1.680053472518921,
-5.839257717132568,
2.518000841140747,
-4.676856994628906,
2.3664588928222656,
-1.8596045970916748,
-4.840620994567871,
3.681607961654663,
5.6085991859436035,
2.9446651935577393,
-3.6068572998046875,
3.142256259918213,
-3.661170244216919,
0.24768126... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
4.86021614074707,
3.58686900138855,
0.45418301224708557,
5.478598117828369,
4.24490213394165,
-0.1527319997549057,
5.2891998291015625,
3.5095601081848145,
1.4572960138320923,
3.848094940185547,
3.9974560737609863,
0.5170779824256897,
4.8722920417785645,
2.341526985168457,
-0.209067001938... | [
-794272.1875
] | [
-0.19928789138793945,
7.324267387390137,
3.962811231613159,
-1.4539399147033691,
-0.5688573122024536,
1.8711330890655518,
-0.5004876255989075,
-0.44592443108558655,
-0.9137699604034424,
0.7226251363754272,
-0.8996089100837708,
-0.09458701312541962,
-0.9535365104675293,
-10.12851333618164,
... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
-4.7301788330078125,
-1.6977269649505615,
2.260857105255127,
-5.1924591064453125,
-0.8905379772186279,
2.8357999324798584,
-3.8234100341796875,
-2.0395500659942627,
2.7692699432373047,
-5.429779052734375,
-2.526700973510742,
2.176712989807129,
-4.45966911315918,
-1.297616958618164,
0.934... | [
-794270.6875
] | [
-1.541083574295044,
-2.42777419090271,
7.87288761138916,
0.6640040278434753,
-0.3292171359062195,
-0.8357832431793213,
-0.5313913226127625,
0.7752530574798584,
-0.6924198865890503,
1.3770358562469482,
1.5389691591262817,
1.206967830657959,
3.165508985519409,
3.985424757003784,
-9.1395492... |
[H:24][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:25])[H:26])[C@:15]([H:48])([C:13](=[O:14])[N:12]([H:49])[c:11]2[c:10]([c:9]([c:8]([c:7]([c:6]2[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[C:51]([H:52])([H:53])[H:54])[H:50])[N+:27]([H:28])([H:47])[C:29]([H:30])([H:31])[C@@:32]([H:46])([c:33]3[c:38]([c:37]([c:36]([c:35... | [
-5.392556190490723,
-1.746683955192566,
1.733549952507019,
-5.893970012664795,
-1.2136679887771606,
2.5453920364379883,
-4.980930805206299,
-2.680104970932007,
2.1132140159606934,
-6.108348846435547,
-1.9633619785308838,
0.9366139769554138,
-4.286962032318115,
-1.0157020092010498,
1.2451... | [
-794292.625
] | [
-4.492571830749512,
-4.912138938903809,
2.9273605346679688,
0.5541033148765564,
-0.06343549489974976,
-0.9465839862823486,
-2.1240735054016113,
1.2168278694152832,
-0.2527245581150055,
0.7228361964225769,
0.6509801745414734,
0.4337436854839325,
6.976597785949707,
9.07162094116211,
-5.059... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
-0.7824259996414185,
-0.0799579992890358,
-1.515665054321289,
-0.9887890219688416,
0.9474030137062073,
-1.056831955909729,
-0.12292899936437607,
2.124721050262451,
-1.083083987236023,
-0.2504189908504486,
3.091049909591675,
-0.14694400131702423,
-0.07765500247478485,
3.8789279460906982,
... | [
-793721.1875
] | [
62.97587203979492,
-107.32686614990234,
-73.06419372558594,
-55.452049255371094,
106.1606216430664,
70.6455078125,
-360.7548522949219,
-95.74687194824219,
148.5057830810547,
-94.2744369506836,
42.62968444824219,
82.36454772949219,
20.447006225585938,
69.4145736694336,
7.246260643005371,
... |
[H:24][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:25])[H:26])[C@:15]([H:48])([C:13](=[O:14])[N:12]([H:49])[c:11]2[c:10]([c:9]([c:8]([c:7]([c:6]2[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[C:51]([H:52])([H:53])[H:54])[H:50])[N+:27]([H:28])([H:47])[C:29]([H:30])([H:31])[C@@:32]([H:46])([c:33]3[c:38]([c:37]([c:36]([c:35... | [
2.7949609756469727,
1.5723700523376465,
3.103163957595825,
3.492506980895996,
0.7714419960975647,
3.361236095428467,
2.073467969894409,
1.6972090005874634,
3.9084529876708984,
3.3440170288085938,
2.506272077560425,
2.960223913192749,
2.034329891204834,
1.2424819469451904,
1.9591510295867... | [
-794293.5625
] | [
1.9422729015350342,
2.0173115730285645,
6.295182228088379,
-0.31414416432380676,
0.36428067088127136,
-0.6777761578559875,
2.3019845485687256,
0.08303237706422806,
-0.4186055064201355,
-0.3090048134326935,
-0.895807147026062,
-0.4128613770008087,
-2.944025993347168,
-2.451444387435913,
-... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
7.592040061950684,
1.568490982055664,
-0.6245779991149902,
8.569753646850586,
1.5884230136871338,
-0.1477700024843216,
7.118243217468262,
2.549041986465454,
-0.5196120142936707,
7.710781097412109,
1.3282209634780884,
-1.6849559545516968,
6.8636250495910645,
0.5674399733543396,
0.05240000... | [
-794273.125
] | [
4.09623384475708,
6.015369892120361,
-3.9568796157836914,
-1.6850327253341675,
0.7273340225219727,
-1.5910991430282593,
-0.019958553835749626,
-1.1847940683364868,
-0.004845264833420515,
-0.5130513906478882,
-0.10486689954996109,
0.9506834149360657,
-6.545180797576904,
-7.1512017250061035,... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
-7.422372817993164,
-2.1985299587249756,
0.5037879943847656,
-7.57535982131958,
-2.523361921310425,
-0.5289859771728516,
-8.385302543640137,
-2.1318109035491943,
1.0065059661865234,
-6.790194988250732,
-2.9192240238189697,
1.030295968055725,
-6.8824639320373535,
-0.8961169719696045,
0.56... | [
-794270.3125
] | [
-3.1001572608947754,
-6.827103614807129,
0.0783744677901268,
0.49601706862449646,
0.42109215259552,
0.7213467955589294,
1.6307861804962158,
-1.5046906471252441,
-1.160051941871643,
-0.2180120050907135,
0.7843352556228638,
-0.7258837223052979,
6.787528038024902,
9.361963272094727,
-1.2221... |
[H+:14].[H+:55].[H:42][c:36]1[c:37]([c:38]([c:39]\2[c:34]([c:35]1[H:43])[C:33](=[C:32]([C-:31](/[C:30]2=[C:28](\[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[C:9]4=[C:8]=[C:7](/[C:6](=[O+:5]\[C:1]([H:2])([H:3])[H:4])/[C:11](=[C:10]4[H:17])[O:12][C-:13]([H:15])[H... | [
-3.410918951034546,
-3.506287097930908,
1.0821900367736816,
-2.2345540523529053,
-3.7270920276641846,
0.9725030064582825,
-3.8471639156341553,
-4.286907196044922,
0.6119409799575806,
-3.7174930572509766,
-3.3140029907226562,
1.9951750040054321,
-3.7716760635375977,
-2.639086961746216,
-0... | [
-793730.1875
] | [
116.54962158203125,
-19.865123748779297,
-144.767333984375,
-56.86783981323242,
16.545948028564453,
17.11600112915039,
-31.273271560668945,
-83.10527801513672,
-0.8454524278640747,
-38.72010803222656,
34.570430755615234,
97.16312408447266,
30.736148834228516,
118.16624450683594,
74.62247... |
[H:35][c:29]1[c:30]([c:31]([c:32]2[c:27]([c:28]1[H:36])[c:26]([c:25]([c:24]([c:23]2[C:21](=[O:22])[N:20]3[C:40]([C:41]([N+:14]([C:16]([C:19]3([H:46])[H:47])([H:17])[H:18])([H:15])[C:13]([H:48])([H:49])[c:10]4[c:11]([c:6]([c:7]([c:8]([c:9]4[O:50][C:51]([H:52])([H:53])[H:54])[H:55])[H:56])[O:5][C:1]([H:2])([H:3])[H:4])[H... | [
-6.437930107116699,
-2.112307071685791,
-1.579848051071167,
-7.3548760414123535,
-1.8578410148620605,
-2.107206106185913,
-5.786118030548096,
-2.687532901763916,
-2.2433390617370605,
-6.681869983673096,
-2.7062718868255615,
-0.6950179934501648,
-5.85136079788208,
-0.8765580058097839,
-1.... | [
-794278.625
] | [
-2.8369736671447754,
-5.215134143829346,
-1.882973551750183,
1.5689349174499512,
-1.6955509185791016,
0.860967755317688,
-0.14563186466693878,
0.5375860333442688,
0.7081972360610962,
0.5008895993232727,
0.4964688718318939,
-0.3531458079814911,
0.9444282054901123,
6.868818759918213,
1.046... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
3.2724978923797607,
2.1519479751586914,
1.5935930013656616,
3.165832042694092,
1.3040720224380493,
0.738086998462677,
1.9682610034942627,
0.6469889879226685,
0.5623329877853394,
0.8707420229911804,
0.9279149770736694,
1.4553680419921875,
1.2280139923095703,
1.6519999504089355,
2.19272089... | [
-794282.4375
] | [
4.623153209686279,
6.253896713256836,
2.4995944499969482,
-3.7111704349517822,
-1.6367864608764648,
-0.7556205987930298,
-5.922300815582275,
-1.482054591178894,
0.5728357434272766,
3.656229019165039,
1.1549315452575684,
6.628113269805908,
-4.21288537979126,
-3.163421869277954,
-1.4117910... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
-4.234507083892822,
-1.0164740085601807,
2.0589599609375,
-3.801558017730713,
-0.25216999650001526,
1.2261179685592651,
-2.4328720569610596,
-0.10721199959516525,
1.0580689907073975,
-1.8014479875564575,
0.25692498683929443,
-0.18133699893951416,
-2.5065629482269287,
0.7929760217666626,
... | [
-794281.875
] | [
-5.039412021636963,
-4.039582252502441,
1.5303056240081787,
5.394132614135742,
0.2497481405735016,
0.6174048185348511,
3.6516339778900146,
2.4367010593414307,
4.25694465637207,
0.2506813704967499,
-2.873882293701172,
-7.345792770385742,
4.544856071472168,
-1.7932851314544678,
-0.02943800... |
[H+:38].[H+:47].[H:55][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:56])[O:5][C:1]([H:2])([H:3])[H:4])[O:12][C:13]([H:14])([H:15])[H:16])[C:17]([H:52])([H:53])[N@@+:18]2([C-:45]([C:44]([N:24]([C:23]([C:20]2([H:21])[H:22])([H:50])[H:51])[C:25]#[O+:26])([H:48])[H:49])[H:46])[H:19])[H:54].[H:37][C:35]1=[C-:34][C:33](=[C:32]([C... | [
-5.520803928375244,
-2.743119955062866,
-1.1345490217208862,
-6.368107795715332,
-2.444164991378784,
-0.7788370251655579,
-5.402457237243652,
-2.4056899547576904,
-2.311316967010498,
-5.393747806549072,
-3.8502390384674072,
-1.1249079704284668,
-4.448040962219238,
-2.3431220054626465,
-0... | [
-793575
] | [
-36.40963363647461,
-133.30435180664062,
-231.57388305664062,
-118.69522094726562,
43.41352844238281,
57.21195983886719,
-40.227210998535156,
-24.885440826416016,
39.84931182861328,
-23.06801414489746,
10.476751327514648,
-5.4585747718811035,
222.36268615722656,
176.25042724609375,
170.9... |
[H+:16].[H+:53].[H:39][c:33]1[c:34]([c:35]([c:36]\2[c:31]([c:32]1[H:40])[C:30](=[C:29]([C-:28](/[C:27]2=[C:25](\[N:24]3[C:44]([C:45]([N+:18]([C:20]([C:23]3([H:50])[H:51])([H:21])[H:22])([H:19])/[C:17](=[C:10]/4\[C:9](=[C:8]([C:7](=[C:6]([C+:11]4[O:12][C-:13]([H:14])[H:15])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[H:... | [
-7.289230823516846,
-1.1369860172271729,
1.308843970298767,
-7.883333206176758,
-0.9590659737586975,
0.39960700273513794,
-7.425947189331055,
-1.9964430332183838,
1.6681209802627563,
-7.359339237213135,
-0.3691290020942688,
1.938609004020691,
-5.990527153015137,
-1.4629329442977905,
0.60... | [
-793763.75
] | [
42.8201904296875,
35.885658264160156,
-177.4595184326172,
-15.891338348388672,
-0.1321040242910385,
18.82402229309082,
-45.736873626708984,
-151.4860382080078,
76.5307388305664,
14.955135345458984,
71.34036254882812,
59.363529205322266,
-19.042388916015625,
12.400541305541992,
55.4217338... |
[H+:55].[H:35][c:29]1[c:30]([c:31]([c:32]2[c:27]([c:28]1[H:36])[c:26]([c:25]([c:24]([c:23]2[C:21](=[O:22])[N+:20](=[C:40]([H:44])[H:45])[C:19]([H:46])([H:47])[C:16]([H:17])([H:18])[N:14]([H:15])[C-:41]([H:42])[H:43])[H:39])[H:38])[H:37])[H:33])[H:34].[H:12][C-:11]\1[C:10](=[C:13]([H:48])[H:49])[C:9](=[C:8]=[C:7](/[C:6]... | [
6.1959028244018555,
2.6268529891967773,
-1.594081997871399,
6.054887771606445,
2.1856040954589844,
-2.6576409339904785,
5.4848737716674805,
3.3614139556884766,
-1.37002694606781,
7.10722017288208,
3.189030885696411,
-1.7936190366744995,
6.4648871421813965,
1.4491569995880127,
-0.88277798... | [
-793855.6875
] | [
35.83285903930664,
-49.1340217590332,
-104.94993591308594,
-14.884929656982422,
28.98595428466797,
26.67233657836914,
-38.432525634765625,
7.473111629486084,
27.617691040039062,
9.961195945739746,
-7.275143623352051,
19.153818130493164,
0.1714780181646347,
-24.8869571685791,
76.339485168... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C-:12]([H:31])[H:32])[O:33][H:34])([H:37])[H:41])([H:39])[H:40])[H:52])[H:53].[H:26][c:20]1[c:21]([c:22]([c:23]2[c:18]([c:19]1[H:27... | [
-4.202270030975342,
-2.17802095413208,
1.1811439990997314,
-4.24763822555542,
-1.2564380168914795,
0.3337779939174652,
-3.2059099674224854,
-0.7729009985923767,
-0.530273973941803,
-2.093975067138672,
-1.673964023590088,
-0.49391600489616394,
-2.3715620040893555,
-2.803555965423584,
-0.2... | [
-793850.1875
] | [
28.778287887573242,
45.56581497192383,
-60.157440185546875,
-17.308740615844727,
-31.92671775817871,
57.0468635559082,
-102.07679748535156,
-188.61343383789062,
110.67948913574219,
-24.509212493896484,
-41.44730758666992,
-16.8498477935791,
5.326974868774414,
66.37201690673828,
-7.416167... |
[H+:41].[H:24][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:25])[H:26])[C@:15]([H:48])([C:13](=[O:14])[N:12]([H:49])[c:11]2[c:10]([c:9]([c:8]([c:7]([c:6]2[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[C:51]([H:52])([H:53])[H:54])[H:50])[N+:27]([H:28])([H:47])[C:29]([H:30])([H:31])[C@@:32]([H:46])([C:33]3=[C:34]([C:35](=[C... | [
-3.9868268966674805,
-3.2649550437927246,
1.0555000305175781,
-4.321855068206787,
-3.6374309062957764,
0.033883001655340195,
-4.660791873931885,
-3.0609140396118164,
1.6986409425735474,
-3.239670991897583,
-4.011085033416748,
1.2966400384902954,
-3.310995101928711,
-2.232553005218506,
0.... | [
-793612.875
] | [
64.65522766113281,
-128.11720275878906,
-149.33682250976562,
-29.65254783630371,
-16.875389099121094,
34.84577560424805,
-110.91220092773438,
22.06669044494629,
107.4397964477539,
-3.933588981628418,
-5.668751239776611,
20.987525939941406,
59.113704681396484,
195.94418334960938,
-11.7969... |
[H:39][c:33]1[c:34]([c:35]([c:36]2[c:31]([c:32]1[H:40])[c:30]([c:29]([c:28]([c:27]2[C:25](=[O:26])[N:24]3[C:44]([C:45]([N+:18]([C:20]([C:23]3([H:50])[H:51])([H:21])[H:22])([H:19])[C:17]([H:52])([H:53])[c:10]4[c:9]([c:8]([c:7]([c:6]([c:11]4[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[H... | [
-2.9093730449676514,
-3.717885971069336,
0.7303069829940796,
-3.9928090572357178,
-3.7909529209136963,
0.8524569869041443,
-2.613637924194336,
-4.145493984222412,
-0.23138000071048737,
-2.421207904815674,
-4.264764785766602,
1.535207986831665,
-2.4640920162200928,
-2.3820641040802,
0.858... | [
-794276.125
] | [
-2.0093584060668945,
-7.2780866622924805,
-0.572528600692749,
0.8195149898529053,
0.3828411400318146,
-0.39696425199508667,
-0.3994307816028595,
0.5761026740074158,
0.5945836901664734,
-1.272587537765503,
0.07001561671495438,
-1.831041693687439,
3.3871922492980957,
10.24400806427002,
-0.... |
[H+:28].[H:24][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:25])[H:26])[C@:15]([H:48])([C:13](=[O:14])[N:12]([H:49])[c:11]2[c:10]([c:9]([c:8]([c:7]([c:6]2[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[C:51]([H:52])([H:53])[H:54])[H:50])[N:27]([H:47])[C:29]([H:30])([H:31])[C@@:32]([H:46])([c:33]3[c:38]([c:37]([c:36]([c:35]... | [
-5.2123870849609375,
-2.711595058441162,
0.7432900071144104,
-4.650568008422852,
-3.6115520000457764,
1.0809979438781738,
-5.445191860198975,
-2.839185953140259,
-0.3836919963359833,
-6.057528972625732,
-2.442823886871338,
1.2499560117721558,
-4.226844787597656,
-1.903020977973938,
0.506... | [
-793585.75
] | [
-6.727457046508789,
-130.43724060058594,
-104.7269515991211,
-32.702388763427734,
1.9654544591903687,
3.703035593032837,
-35.238311767578125,
-31.259214401245117,
35.77261734008789,
-42.767520904541016,
23.63495635986328,
43.2064208984375,
118.36455535888672,
191.61038208007812,
28.98866... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
-5.156905174255371,
-0.7954840064048767,
1.0853910446166992,
-5.9711079597473145,
-0.07811799645423889,
1.00143301486969,
-4.759811878204346,
-0.7735000252723694,
2.1041929721832275,
-5.533060073852539,
-1.79618501663208,
0.8567739725112915,
-4.192233085632324,
-0.3758220076560974,
0.144... | [
-794266.875
] | [
-5.063844680786133,
-1.561071753501892,
4.204647541046143,
0.777461051940918,
-1.9341689348220825,
1.1303542852401733,
0.13215501606464386,
-0.4067022204399109,
-0.6537941098213196,
0.8064306378364563,
0.5631487965583801,
0.1288880705833435,
8.501238822937012,
2.204993963241577,
-5.25996... |
[H+:42].[H:45][c:32]1[c:33]([c:34]2[c:39]([c:30]([c:31]1[H:46])[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])([H:49])[H:50])... | [
5.787232875823975,
1.4963680505752563,
-2.0297060012817383,
6.6875410079956055,
0.7522519826889038,
-1.9783170223236084,
6.334926128387451,
2.559490919113159,
-2.354659080505371,
5.153341770172119,
1.165065050125122,
-2.9770560264587402,
5.0135650634765625,
1.5011030435562134,
-1.0837999... | [
-793740.1875
] | [
144.75271606445312,
-26.73540687561035,
-231.90289306640625,
-27.75164794921875,
22.260345458984375,
0.741257905960083,
-39.86371994018555,
-55.173519134521484,
29.749338150024414,
37.934547424316406,
13.376145362854004,
16.805788040161133,
-147.43043518066406,
24.98843002319336,
222.208... |
[H:39][c:33]1[c:34]([c:35]([c:36]2[c:31]([c:32]1[H:40])[c:30]([c:29]([c:28]([c:27]2[C:25](=[O:26])[N:24]3[C:44]([C:45]([N+:18]([C:20]([C:23]3([H:50])[H:51])([H:21])[H:22])([H:19])[C:17]([H:52])([H:53])[c:10]4[c:9]([c:8]([c:7]([c:6]([c:11]4[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[H... | [
-7.405825138092041,
0.07385700196027756,
-0.16730299592018127,
-8.067752838134766,
0.9210600256919861,
0.0015510000521317124,
-7.499159812927246,
-0.2564699947834015,
-1.2051249742507935,
-7.68003511428833,
-0.7403910160064697,
0.508122980594635,
-6.10595178604126,
0.5562379956245422,
0.... | [
-794274.75
] | [
-7.442872047424316,
-1.9280513525009155,
-1.736945629119873,
0.15409626066684723,
-2.3617913722991943,
-0.7212874889373779,
0.3357035517692566,
0.04457145556807518,
1.0239434242248535,
0.6018907427787781,
0.42977476119995117,
-0.5710321068763733,
11.566779136657715,
1.6541657447814941,
1... |
[H+:38].[H:35][c:29]1[c:30]([c:31]([c:32]2[c:27]([c:28]1[H:36])[C:26](=[C-:25][C:24](=[C:23]2[C:21](=[O:22])[N+:20](=[C:19]([H:46])[H:47])[C:40]([H:44])([H:45])[C:41]([H:42])([H:43])[N@+:14]([H:15])([C-:16]([H:17])[H:18])[C:13]([H:48])([H:49])[c:10]3[c:11]([c:6]([c:7]([c:8]([c:9]3[O:50][C:51]([H:52])([H:53])[H:54])[H:5... | [
-7.901394844055176,
-1.4340970516204834,
-0.6140660047531128,
-8.331977844238281,
-2.391732931137085,
-0.6795309782028198,
-8.345930099487305,
-0.6029499769210815,
-0.14162099361419678,
-7.804731845855713,
-1.1275949478149414,
-1.7609150409698486,
-6.66107702255249,
-1.8767039775848389,
... | [
-793742.5
] | [
-7.352978706359863,
-13.974444389343262,
-128.91201782226562,
-51.98857116699219,
-12.637103080749512,
6.519476890563965,
-11.612544059753418,
8.958053588867188,
30.358097076416016,
-13.011568069458008,
-3.3131637573242188,
45.06209945678711,
92.79932403564453,
49.62337112426758,
72.3767... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
-7.437678813934326,
-2.273448944091797,
0.5868499875068665,
-6.800793170928955,
-2.968877077102661,
1.1415539979934692,
-7.586544990539551,
-2.6424999237060547,
-0.4319329857826233,
-8.401387214660645,
-2.192533016204834,
1.085263967514038,
-6.902047157287598,
-0.9680359959602356,
0.5892... | [
-794273.0625
] | [
-2.957099676132202,
-7.719532489776611,
0.060456715524196625,
-0.1657090038061142,
0.9768971800804138,
-0.6301097273826599,
0.49012354016304016,
0.6752586960792542,
0.7336556315422058,
1.8109835386276245,
-1.1768325567245483,
-1.1124886274337769,
5.240283012390137,
8.865802764892578,
-1.... |
[H:39][c:33]1[c:34]([c:35]([c:36]2[c:31]([c:32]1[H:40])[c:30]([c:29]([c:28]([c:27]2[C:25](=[O:26])[N:24]3[C:44]([C:45]([N+:18]([C:20]([C:23]3([H:50])[H:51])([H:21])[H:22])([H:19])[C:17]([H:52])([H:53])[c:10]4[c:9]([c:8]([c:7]([c:6]([c:11]4[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[H... | [
-1.9404699802398682,
-4.073015213012695,
0.045138001441955566,
-2.9559969902038574,
-4.450862884521484,
0.18888400495052338,
-1.6385380029678345,
-4.2029619216918945,
-0.997169017791748,
-1.2562099695205688,
-4.6227898597717285,
0.6881830096244812,
-1.8302769660949707,
-2.7226500511169434,... | [
-794276.125
] | [
-0.23795278370380402,
-7.190550804138184,
-2.429497003555298,
0.7473577857017517,
0.5813131928443909,
-0.2692537009716034,
-0.36995717883110046,
0.3404788672924042,
0.6523130536079407,
-1.398773193359375,
-0.12515510618686676,
-1.5657202005386353,
-0.5187409520149231,
11.24147891998291,
... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
-5.227365016937256,
-2.601289987564087,
1.829563021659851,
-4.426568984985352,
-2.5627129077911377,
2.5732619762420654,
-5.062185764312744,
-3.4405789375305176,
1.148527979850769,
-6.181797981262207,
-2.7315330505371094,
2.3360579013824463,
-5.3427348136901855,
-1.3817239999771118,
1.128... | [
-794267.875
] | [
0.21709181368350983,
-6.211564064025879,
3.9823391437530518,
-0.37368422746658325,
0.11318424344062805,
-0.9263906478881836,
0.17903999984264374,
0.8508787751197815,
0.30165863037109375,
2.2791872024536133,
-0.9519379734992981,
-0.3973532021045685,
1.71836256980896,
9.041518211364746,
-6... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C-:12]([H:31])[H:32])[O:33][H:34])([H:37])[H:41])([H:39])[H:40])[H:52])[H:53].[H:26][c:20]1[c:21]([c:22]([c:23]2[c:18]([c:19]1[H:27... | [
-0.7068359851837158,
-1.1272809505462646,
-2.2693369388580322,
-0.6455270051956177,
-1.7119799852371216,
-1.2898509502410889,
-1.8601000308990479,
-1.7975319623947144,
-0.6886810064315796,
-2.1755120754241943,
-2.0797441005706787,
0.7303429841995239,
-2.622533082962036,
-3.213239908218384,... | [
-793841.3125
] | [
37.80910873413086,
84.76081848144531,
-166.1053466796875,
-14.79769515991211,
-40.135128021240234,
94.96597290039062,
-119.4745864868164,
-37.17181396484375,
123.0853271484375,
-140.21788024902344,
-73.22077941894531,
-69.63148498535156,
28.865318298339844,
64.6722640991211,
3.9631183147... |
[H+:28].[H:24][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:25])[H:26])[C@:15]([H:48])([C:13](=[O:14])[N:12]([H:49])[c:11]2[c:10]([c:9]([c:8]([c:7]([c:6]2[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[C:51]([H:52])([H:53])[H:54])[H:50])[N:27]([H:47])[C:29]([H:30])([H:31])[C@@:32]([H:46])([c:33]3[c:38]([c:37]([c:36]([c:35]... | [
-4.800826072692871,
-2.8978800773620605,
1.1069860458374023,
-5.140427112579346,
-3.2601959705352783,
0.08367399871349335,
-5.483747959136963,
-2.553719997406006,
1.7053639888763428,
-4.169155120849609,
-3.7140140533447266,
1.4169800281524658,
-3.964785099029541,
-1.9780030250549316,
0.6... | [
-793671.6875
] | [
43.9459114074707,
-119.1065902709961,
-130.4598846435547,
-31.974653244018555,
-12.163113594055176,
34.9296989440918,
-91.18659973144531,
33.98314666748047,
83.3333740234375,
-4.424381256103516,
-6.8955230712890625,
22.27764129638672,
75.1118392944336,
164.48739624023438,
-7.80078125,
... |
[H:35][c:29]1[c:30]([c:31]([c:32]2[c:27]([c:28]1[H:36])[c:26]([c:25]([c:24]([c:23]2[C:21](=[O:22])[N+:20](=[C:19]([H:46])[H:47])[C:40]([H:44])([H:45])[C:41]([H:42])([H:43])[N@+:14]([H:15])([C-:16]([H:17])[H:18])[C:13]([H:48])([H:49])[c:10]3[c:11]([c:6]([c:7]([c:8]([c:9]3[O:50][C:51]([H:52])([H:53])[H:54])[H:55])[H:56])... | [
-3.8791348934173584,
-3.362032890319824,
1.468353033065796,
-3.342107057571411,
-3.875473976135254,
0.5120059847831726,
-3.677767038345337,
-3.912489891052246,
2.2309679985046387,
-4.931494235992432,
-3.1864869594573975,
1.17182195186615,
-3.1958529949188232,
-2.3597331047058105,
1.54971... | [
-793668
] | [
-106.4249496459961,
-133.0543212890625,
-210.2309112548828,
-42.13453674316406,
-11.883957862854004,
29.3929500579834,
5.9845685958862305,
-92.37061309814453,
111.83110809326172,
1.6719317436218262,
-8.639973640441895,
12.62543773651123,
164.9642791748047,
239.5704345703125,
130.22605895... |
[H:35][c:29]1[c:30]([c:31]([c:32]2[c:27]([c:28]1[H:36])[c:26]([c:25]([c:24]([c:23]2[C:21](=[O:22])[N:20]3[C:40]([C:41]([N+:14]([C:16]([C:19]3([H:46])[H:47])([H:17])[H:18])([H:15])[C:13]([H:48])([H:49])[c:10]4[c:11]([c:6]([c:7]([c:8]([c:9]4[O:50][C:51]([H:52])([H:53])[H:54])[H:55])[H:56])[O:5][C:1]([H:2])([H:3])[H:4])[H... | [
-7.080623149871826,
-2.925355911254883,
0.27559900283813477,
-7.083279132843018,
-2.76882004737854,
1.35794198513031,
-7.880353927612305,
-2.3391621112823486,
-0.18462799489498138,
-7.2394700050354,
-3.98062801361084,
0.06361400336027145,
-5.823090076446533,
-2.612126111984253,
-0.287775... | [
-794277.1875
] | [
-5.325027942657471,
-1.8835996389389038,
2.414438247680664,
0.1411292999982834,
0.21074055135250092,
-0.8187726736068726,
0.622818112373352,
-0.04445406049489975,
0.26133835315704346,
-0.8242191672325134,
2.098045825958252,
1.0481222867965698,
6.00908899307251,
0.6941381096839905,
-3.644... |
[H:39][c:33]1[c:34]([c:35]([c:36]2[c:31]([c:32]1[H:40])[c:30]([c:29]([c:28]([c:27]2[C:25](=[O:26])[N:24]3[C:44]([C:45]([N+:18]([C:20]([C:23]3([H:50])[H:51])([H:21])[H:22])([H:19])[C:17]([H:52])([H:53])[c:10]4[c:9]([c:8]([c:7]([c:6]([c:11]4[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[H... | [
-4.638575077056885,
-2.384136915206909,
2.0063939094543457,
-5.255478858947754,
-2.135857105255127,
2.8678629398345947,
-5.225851058959961,
-2.9749560356140137,
1.298609972000122,
-3.769232988357544,
-2.9577178955078125,
2.3389639854431152,
-4.257165908813477,
-1.1421630382537842,
1.4521... | [
-794273.9375
] | [
-2.14915132522583,
-6.219788074493408,
3.6232049465179443,
1.032729148864746,
-1.8338769674301147,
-1.290246844291687,
0.7669380307197571,
0.5406774878501892,
0.1969791054725647,
-0.5437416434288025,
0.4767795205116272,
-0.6897979974746704,
4.685312747955322,
8.643327713012695,
-5.777595... |
[H+:27].[H+:41].[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C-:36]([N@@+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[C:22](=[C:21]([C:20](=[C-:19]4)[H:26])[H:2... | [
-3.803520917892456,
-2.4658360481262207,
-0.26919299364089966,
-3.9374430179595947,
-1.2957210540771484,
-0.49018099904060364,
-2.972614049911499,
-0.3511680066585541,
-1.0565170049667358,
-1.8306920528411865,
-1.0634000301361084,
-1.4870500564575195,
-2.0404140949249268,
-2.27062702178955... | [
-793726.4375
] | [
37.46508026123047,
-15.98181438446045,
-14.227397918701172,
-12.02381706237793,
30.782075881958008,
14.45946216583252,
-115.50904846191406,
-70.65559387207031,
62.72233200073242,
-3.359220027923584,
-21.206695556640625,
-46.17644119262695,
6.040554523468018,
84.48335266113281,
26.9109077... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
-7.0957159996032715,
-2.1313610076904297,
0.954043984413147,
-6.919841766357422,
-1.6358330249786377,
1.9096649885177612,
-7.575304985046387,
-3.093967914581299,
1.1252789497375488,
-7.740650177001953,
-1.5095499753952026,
0.3316490054130554,
-5.882596969604492,
-2.444977045059204,
0.295... | [
-794268.6875
] | [
-13.057159423828125,
0.0456339493393898,
7.109311580657959,
-0.3661210536956787,
-1.6147325038909912,
-2.2476894855499268,
0.6602188944816589,
2.0715701580047607,
-0.33306747674942017,
1.2320348024368286,
-1.370845913887024,
0.9819629788398743,
7.956281661987305,
0.42643311619758606,
-3.... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
-6.451160907745361,
-2.255553960800171,
1.3349629640579224,
-6.646952152252197,
-1.3964649438858032,
1.9781739711761475,
-6.729269027709961,
-3.171036958694458,
1.8554190397262573,
-7.035634994506836,
-2.166627883911133,
0.41804200410842896,
-5.071152210235596,
-2.40092396736145,
1.06103... | [
-794265.0625
] | [
-13.551434516906738,
-1.375614047050476,
4.285896301269531,
0.4481905400753021,
-2.2921245098114014,
-1.2974613904953003,
0.14283807575702667,
1.8300503492355347,
-1.080338716506958,
1.1147749423980713,
-0.3972868025302887,
1.7143640518188477,
8.329134941101074,
1.845801591873169,
-2.183... |
[H:35][c:29]1[c:30]([c:31]([c:32]2[c:27]([c:28]1[H:36])[c:26]([c:25]([c:24]([c:23]2[C:21](=[O:22])[N:20]3[C:40]([C:41]([N+:14]([C:16]([C:19]3([H:46])[H:47])([H:17])[H:18])([H:15])[C:13]([H:48])([H:49])[c:10]4[c:11]([c:6]([c:7]([c:8]([c:9]4[O:50][C:51]([H:52])([H:53])[H:54])[H:55])[H:56])[O:5][C:1]([H:2])([H:3])[H:4])[H... | [
6.562224864959717,
1.5605920553207397,
1.1568939685821533,
5.833531856536865,
2.264241933822632,
1.5722730159759521,
7.502374172210693,
1.6627999544143677,
1.6946519613265991,
6.727701187133789,
1.7801029682159424,
0.09796100109815598,
6.158877849578857,
0.2236499935388565,
1.35082995891... | [
-794276.375
] | [
1.7553400993347168,
5.230313777923584,
-0.4991607069969177,
0.09603371471166611,
-0.73260498046875,
-0.5642551779747009,
-1.6991167068481445,
1.1245627403259277,
-1.286787748336792,
-0.424202561378479,
-0.34282559156417847,
0.5027181506156921,
0.5526435971260071,
-6.5694427490234375,
1.9... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
0.30361801385879517,
1.2050260305404663,
-1.7158130407333374,
-0.7866500020027161,
0.7438089847564697,
-1.455867052078247,
-1.1108369827270508,
-0.5307760238647461,
-1.8562630414962769,
-0.10950499773025513,
-1.342419981956482,
-2.513458013534546,
-0.3395020067691803,
-1.452133059501648,
... | [
-794282.875
] | [
0.8421997427940369,
6.8605804443359375,
-2.1412832736968994,
1.4923439025878906,
-1.097156047821045,
-1.6144846677780151,
1.2540733814239502,
-5.363025188446045,
-2.4945998191833496,
6.231945991516113,
5.888158798217773,
-2.727452516555786,
0.7778819799423218,
-1.0966211557388306,
1.7826... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
-5.066100120544434,
-1.1043189764022827,
-2.050023078918457,
-4.269556999206543,
-1.4157520532608032,
-2.7320470809936523,
-5.551232814788818,
-0.20271800458431244,
-2.433300018310547,
-5.801705837249756,
-1.9023959636688232,
-1.970000982284546,
-4.581018924713135,
-0.9136829972267151,
-... | [
-794268.25
] | [
-2.8666014671325684,
-1.4978188276290894,
-6.865706920623779,
-0.42090362310409546,
0.7419397830963135,
0.6360566020011902,
0.792745053768158,
-0.42988264560699463,
0.4508361220359802,
1.1500424146652222,
1.5440717935562134,
-1.520907998085022,
5.857726097106934,
3.213609457015991,
9.335... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
-5.814499855041504,
-3.0059070587158203,
1.3953109979629517,
-6.7512311935424805,
-3.2309980392456055,
1.9010590314865112,
-4.980710983276367,
-3.185029983520508,
2.0808169841766357,
-5.713047027587891,
-3.6501779556274414,
0.5170819759368896,
-5.900774002075195,
-1.6463420391082764,
1.0... | [
-794268.1875
] | [
0.6305235624313354,
-7.38435173034668,
2.0240838527679443,
2.166445255279541,
-0.5656295418739319,
-0.8171848654747009,
-0.5364903211593628,
0.4928627908229828,
-0.8299051523208618,
0.12046992778778076,
0.9001496434211731,
0.5547223091125488,
1.368895173072815,
9.438233375549316,
-3.7197... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
-3.6531870365142822,
-3.2089779376983643,
0.8979030251502991,
-4.301878929138184,
-2.9863200187683105,
1.749595046043396,
-2.6585021018981934,
-3.490786075592041,
1.2564860582351685,
-4.079483985900879,
-4.030669212341309,
0.32596200704574585,
-3.587862014770508,
-2.1207311153411865,
0.0... | [
-794274.5
] | [
-0.35360947251319885,
-6.315746784210205,
5.221088409423828,
0.7903864979743958,
0.31164681911468506,
-0.6922135353088379,
-0.5105315446853638,
0.6903067231178284,
-0.13583461940288544,
0.8991227149963379,
0.942227303981781,
1.9354840517044067,
0.9344009160995483,
8.882096290588379,
-5.7... |
[H+:28].[H+:37].[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C-:36]([N@@+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][C:14]3=[C:15]([C:16](=[C-:17][c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26]... | [
3.322756052017212,
2.1243109703063965,
1.681594967842102,
3.3668899536132812,
1.2549229860305786,
0.7443779706954956,
2.206387996673584,
0.6507440209388733,
0.5286369919776917,
0.9724439978599548,
0.7859230041503906,
1.3866130113601685,
1.2551549673080444,
1.3849610090255737,
1.998386025... | [
-793763.4375
] | [
32.313751220703125,
-48.21185302734375,
-70.61659240722656,
9.701580047607422,
64.20584869384766,
85.30259704589844,
-120.9892578125,
-24.942134857177734,
65.27481079101562,
-108.16393280029297,
-120.71722412109375,
-160.35411071777344,
57.91873550415039,
169.80856323242188,
187.99986267... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
-3.4938180446624756,
-3.3187038898468018,
0.31444498896598816,
-2.466675043106079,
-3.568203926086426,
0.030267000198364258,
-4.177403926849365,
-4.039412021636963,
-0.1294579952955246,
-3.5919430255889893,
-3.3496060371398926,
1.4033310413360596,
-3.8816990852355957,
-2.0646140575408936,
... | [
-794271.25
] | [
2.3342032432556152,
-6.771943092346191,
2.5822319984436035,
-0.6705639958381653,
0.7421556115150452,
0.25299134850502014,
1.8395487070083618,
0.5709965229034424,
1.355633020401001,
0.16199856996536255,
0.4793468117713928,
-0.7221246957778931,
-2.073529005050659,
9.563849449157715,
-2.397... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
2.628082036972046,
1.9861630201339722,
-0.9866420030593872,
3.2374539375305176,
0.9677150249481201,
-0.7492290139198303,
2.619088888168335,
-0.26460000872612,
-0.9016600251197815,
1.2554349899291992,
-0.2786949872970581,
-1.3788820505142212,
1.0692709684371948,
0.6750820279121399,
-1.878... | [
-794282.1875
] | [
-0.4315012991428375,
6.398270606994629,
1.6481205224990845,
-3.3822734355926514,
-4.228367328643799,
-1.7083637714385986,
-1.6520040035247803,
-2.589769124984741,
-5.551292896270752,
-1.3929994106292725,
6.68798303604126,
1.2730108499526978,
-2.395321846008301,
-4.834683895111084,
1.3924... |
[H+:55].[H:36]/[C-:28]=[C:29](\[H:35])/[C:30](=[C:31](/[H:33])\[C:32]1=[C-:27][C:26](=[C:25]([C:24](=[C:23]1[C:21](=[O:22])[N:20]2[C:40]([C:41]([N+:14]([C:16]([C:19]2([H:46])[H:47])([H:17])[H:18])([H:15])[C:13]([H:48])([H:49])[C:10]3=[C:11]([C:6](=[O:5])[C:7](=[C:8]=[C:9]3[O:50][C:51]([H:52])([H:53])[H:54])[H:56])[H:12... | [
2.508841037750244,
4.452682018280029,
0.521651029586792,
3.6862080097198486,
4.636897087097168,
0.38970300555229187,
2.0801429748535156,
5.399438858032227,
0.006603999994695187,
2.2096691131591797,
4.258078098297119,
1.4486720561981201,
2.1231019496917725,
3.1825129985809326,
-0.53668099... | [
-793759.25
] | [
65.09439086914062,
30.316791534423828,
-184.76251220703125,
-60.6342887878418,
-20.044370651245117,
13.125540733337402,
4.6849751472473145,
-45.95867156982422,
25.066463470458984,
-32.638519287109375,
-21.467775344848633,
84.09735870361328,
1.161276936531067,
223.1226806640625,
101.60936... |
[H:35][c:29]1[c:30]([c:31]([c:32]2[c:27]([c:28]1[H:36])[c:26]([c:25]([c:24]([c:23]2[C:21](=[O:22])[N:20]3[C:40]([C:41]([N+:14]([C:16]([C:19]3([H:46])[H:47])([H:17])[H:18])([H:15])[C:13]([H:48])([H:49])[c:10]4[c:11]([c:6]([c:7]([c:8]([c:9]4[O:50][C:51]([H:52])([H:53])[H:54])[H:55])[H:56])[O:5][C:1]([H:2])([H:3])[H:4])[H... | [
-2.6790499687194824,
-4.435653209686279,
0.8764100074768066,
-3.5874850749969482,
-4.656124114990234,
0.43043699860572815,
-1.9465999603271484,
-5.224453926086426,
0.6192420125007629,
-2.7025160789489746,
-4.216001987457275,
1.8286490440368652,
-2.095046043395996,
-3.5863399505615234,
-0... | [
-793748.9375
] | [
67.05846405029297,
-72.99687957763672,
-149.283447265625,
-51.05205154418945,
-21.929521560668945,
-0.6909886002540588,
-22.77483558654785,
-18.056140899658203,
30.249177932739258,
4.918144226074219,
43.93535232543945,
110.7459945678711,
-40.15911865234375,
143.00527954101562,
35.2388420... |
[H+:40].[H:42][c:29]1[c:30]([c:31]2[c:36]([c:27]([c:28]1[H:43])[C:25](=[O:26])[N:24]3[C:44]([C:45]([N+:18]([C:20]([C:23]3([H:50])[H:51])([H:21])[H:22])([H:19])[C:17]([H:52])([H:53])[c:10]4[c:9]([c:8]([c:7]([c:6]([c:11]4[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[H:54])([H:46])[H:47])... | [
4.848752975463867,
3.1214489936828613,
-0.9715579748153687,
5.197412014007568,
2.7404110431671143,
-2.0577430725097656,
4.500616073608398,
4.196320056915283,
-1.1683579683303833,
5.760767936706543,
3.161336898803711,
-0.4779050052165985,
3.8483500480651855,
2.1343629360198975,
-0.5832070... | [
-793719.5625
] | [
-13.708620071411133,
-21.035812377929688,
-117.06307983398438,
-16.121583938598633,
24.780763626098633,
47.92762756347656,
-9.795825958251953,
-45.36463928222656,
19.573558807373047,
29.023948669433594,
-4.908925533294678,
42.958580017089844,
4.472055912017822,
106.07049560546875,
-21.49... |
[H:35][c:29]1[c:30]([c:31]([c:32]2[c:27]([c:28]1[H:36])[c:26]([c:25]([c:24]([c:23]2[C:21](=[O:22])[N:20]3[C:40]([C:41]([N+:14]([C:16]([C:19]3([H:46])[H:47])([H:17])[H:18])([H:15])[C:13]([H:48])([H:49])[c:10]4[c:11]([c:6]([c:7]([c:8]([c:9]4[O:50][C:51]([H:52])([H:53])[H:54])[H:55])[H:56])[O:5][C:1]([H:2])([H:3])[H:4])[H... | [
3.6080219745635986,
4.400784015655518,
-0.009169000200927258,
3.246691942214966,
4.372642993927002,
-1.0410399436950684,
3.232017993927002,
5.296827793121338,
0.4802449941635132,
4.701035022735596,
4.415433883666992,
-0.001028000027872622,
3.10139799118042,
3.318135976791382,
0.744454026... | [
-794276.625
] | [
1.776512861251831,
4.800999164581299,
-2.838106155395508,
0.37299644947052,
-0.32140493392944336,
0.6285989880561829,
1.3485488891601562,
-0.9520174264907837,
-1.8277771472930908,
-0.557578980922699,
-0.35052868723869324,
-0.07543244957923889,
-2.6076323986053467,
-4.065754413604736,
4.7... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
5.312526226043701,
1.3469029664993286,
-1.3967540264129639,
4.934672832489014,
0.6805809736251831,
-0.45934298634529114,
3.792025089263916,
1.0468159914016724,
0.2378470003604889,
2.916156053543091,
0.12269499897956848,
0.9054690003395081,
3.448899984359741,
-0.802498996257782,
1.1272050... | [
-794283.125
] | [
3.211196184158325,
-0.20864403247833252,
-5.634623050689697,
-4.204781532287598,
2.956343173980713,
2.0106449127197266,
-0.9532589912414551,
5.432496547698975,
3.197094440460205,
-4.312501430511475,
-6.216305255889893,
-2.6128807067871094,
-4.38320255279541,
1.9530116319656372,
0.3909165... |
[H+:14].[H+:42].[H:55][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[C:18]([H:19])([H:20])[N+:21]2([C:48]([C:47]([N:27]([C:26]([C:23]2([H:24])[H:25])([H:53])[H:54])/[C:28](=[C:30]/3\[C-:39]4[C:38](=[C:37]([C-:36]=[C:35]([C:34]4=[C:33]([C:32](=[C:31]3[H:46])[H:45])[H:44])[H:43])[H:41])[H:40])/[O-:29])([H:51])[H:52])([H:49])[H:5... | [
5.755499839782715,
1.5098040103912354,
-2.0331180095672607,
6.66380500793457,
0.7761800289154053,
-1.9731249809265137,
6.292576789855957,
2.576612949371338,
-2.362787961959839,
5.128971099853516,
1.1652840375900269,
-2.981231927871704,
4.974368095397949,
1.5136469602584839,
-1.0917890071... | [
-793734.9375
] | [
145.05471801757812,
-26.75581932067871,
-230.2296142578125,
-28.289295196533203,
22.055803298950195,
0.8494617342948914,
-39.388572692871094,
-55.43537902832031,
30.016939163208008,
38.056488037109375,
13.908135414123535,
17.021642684936523,
-146.8366241455078,
23.972999572753906,
218.90... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
-5.547460079193115,
-1.747094988822937,
-0.08738800138235092,
-4.799918174743652,
-0.8094729781150818,
0.059721000492572784,
-3.4853971004486084,
-1.0222359895706177,
0.4170739948749542,
-2.4854071140289307,
-0.02621000073850155,
0.6795520186424255,
-2.90405011177063,
0.9709650278091431,
... | [
-794282.375
] | [
-7.581902503967285,
-2.191481351852417,
-0.34810012578964233,
3.302783250808716,
-0.07640126347541809,
1.0790497064590454,
6.400979995727539,
-3.8116841316223145,
1.8690887689590454,
3.0802910327911377,
4.020788192749023,
-3.339754581451416,
4.250353813171387,
-2.4050099849700928,
1.4002... |
[H+:53].[H:37][C:35]1=[C:34]([C:33](=[C:32]([C:31]2=[C:30]([C:29](=[C:28](/[C:27](=[C:25](/[N:24]3[C:44]([C:45]([N+:18]([C:20]([C:23]3([H:50])[H:51])([H:21])[H:22])([H:19])/[C:17](=[C:10]/4\[C:9](=[C:8]([C:7](=[C:6](\[C:11]4=[O+:12]/[C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[H:54])/[H:52]... | [
-6.7913498878479,
-2.048985004425049,
1.0385890007019043,
-7.497111797332764,
-1.727465033531189,
0.2938559949398041,
-6.718010902404785,
-3.0418050289154053,
1.024003028869629,
-6.898843765258789,
-1.6262580156326294,
1.9145729541778564,
-5.549239158630371,
-1.9429539442062378,
0.243474... | [
-793741
] | [
23.928688049316406,
-17.13995361328125,
-152.32244873046875,
-24.212600708007812,
3.179783821105957,
6.808343887329102,
-27.099252700805664,
-97.43290710449219,
23.309354782104492,
6.627359390258789,
55.57773971557617,
102.16036224365234,
13.560602188110352,
97.41677856445312,
39.1470870... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
7.186849117279053,
0.4467949867248535,
1.411337971687317,
7.016664981842041,
-0.38845598697662354,
2.0974369049072266,
7.7590250968933105,
1.2197459936141968,
1.9203590154647827,
7.746173858642578,
0.09716500341892242,
0.538677990436554,
5.974854946136475,
1.0616120100021362,
1.034906983... | [
-794269.375
] | [
6.6547136306762695,
-3.609576463699341,
2.145545244216919,
-0.2673943340778351,
0.714145302772522,
-0.8805254697799683,
-0.3471491038799286,
-2.2135982513427734,
-0.8396146297454834,
-0.9096966981887817,
0.25682273507118225,
0.5373702049255371,
-9.618961334228516,
2.7136969566345215,
-4.... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:2](=[O:1])[N:3]2[C:38]([C:36]([N+:7]([C:6]([C:4]2([H:5])[H:45])([H:43])[H:44])([H:42])[C:8]([H:9])([H:10])[C@@:11]([H:35])([C:12]([H:31])([H:32])[O:13][c:14]3[c:15]([c:16]([c:17]([c:18]4[c:23]3[c:22]([c:21]([c:20]([c:19]4[H:27])[H:26])[H:25])[H:24])[H:28]... | [
-3.7025249004364014,
-0.654321014881134,
2.267122983932495,
-4.052274227142334,
-0.21115699410438538,
1.1965049505233765,
-3.4361519813537598,
0.9206690192222595,
0.677711009979248,
-3.2734110355377197,
1.1761800050735474,
-0.7277600169181824,
-4.029746055603027,
0.6332589983940125,
-1.2... | [
-794282.3125
] | [
0.47801393270492554,
-5.353850364685059,
3.447800636291504,
3.069526195526123,
5.024933338165283,
-0.5172978043556213,
-0.33779534697532654,
5.721451282501221,
2.6215527057647705,
3.6091601848602295,
-4.163307189941406,
-5.528003692626953,
3.8910083770751953,
2.8391330242156982,
-0.78869... |
[H:39][c:33]1[c:34]([c:35]([c:36]2[c:31]([c:32]1[H:40])[c:30]([c:29]([c:28]([c:27]2[C:25](=[O:26])[N:24]3[C:44]([C:45]([N+:18]([C:20]([C:23]3([H:50])[H:51])([H:21])[H:22])([H:19])[C:17]([H:52])([H:53])[c:10]4[c:9]([c:8]([c:7]([c:6]([c:11]4[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[H... | [
6.2888407707214355,
0.7194830179214478,
-2.361380100250244,
6.689125061035156,
-0.02677999995648861,
-3.044904947280884,
5.86261510848999,
1.5452330112457275,
-2.9368720054626465,
7.091306209564209,
1.08919095993042,
-1.7183489799499512,
5.296313762664795,
0.04576199874281883,
-1.6134090... | [
-794278.3125
] | [
5.362969398498535,
3.245164155960083,
-4.814352989196777,
0.032525885850191116,
2.370957851409912,
0.7238749861717224,
0.27631527185440063,
-0.5854884386062622,
0.8527843952178955,
-0.8845335841178894,
-0.14542078971862793,
-0.15289738774299622,
-8.757156372070312,
-3.347904920578003,
6.... |
[H:39][c:33]1[c:34]([c:35]([c:36]2[c:31]([c:32]1[H:40])[c:30]([c:29]([c:28]([c:27]2[C:25](=[O:26])[N:24]3[C:44]([C:45]([N+:18]([C:20]([C:23]3([H:50])[H:51])([H:21])[H:22])([H:19])[C:17]([H:52])([H:53])[c:10]4[c:9]([c:8]([c:7]([c:6]([c:11]4[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H:55])[H... | [
-6.1040802001953125,
-2.245699882507324,
0.9711120128631592,
-7.063899040222168,
-1.8615590333938599,
1.3109610080718994,
-6.25221586227417,
-2.8439059257507324,
0.06863699853420258,
-5.662423133850098,
-2.862449884414673,
1.758133053779602,
-5.316551208496094,
-1.1016130447387695,
0.708... | [
-794275
] | [
-4.7433671951293945,
-5.888790607452393,
2.0261199474334717,
1.3728392124176025,
-2.0209579467773438,
-0.42157480120658875,
0.5495521426200867,
0.49399644136428833,
0.5495343804359436,
-0.09748160094022751,
0.5154526829719543,
-0.9313284158706665,
7.971918106079102,
7.741804599761963,
-2... |
[H+:50].[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C-:48]([N@@+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4... | [
-4.853957176208496,
-3.426680088043213,
1.076056957244873,
-5.606363773345947,
-3.8552589416503906,
1.5151580572128296,
-3.84677791595459,
-3.466243028640747,
1.573855996131897,
-4.7264227867126465,
-3.9749960899353027,
0.008206999860703945,
-5.18827486038208,
-2.240464925765991,
0.65540... | [
-793720.9375
] | [
150.63247680664062,
-64.72290802001953,
-116.14961242675781,
-91.41021728515625,
-54.37107849121094,
68.69930267333984,
-25.846696853637695,
-2.416456699371338,
1.1046100854873657,
5.612138748168945,
-1.5352089405059814,
54.48234558105469,
-125.4642562866211,
104.30099487304688,
41.82171... |
[H:42][c:36]1[c:37]([c:38]([c:39]2[c:34]([c:35]1[H:43])[c:33]([c:32]([c:31]([c:30]2[C:28](=[O:29])[N:27]3[C:47]([C:48]([N+:21]([C:23]([C:26]3([H:53])[H:54])([H:24])[H:25])([H:22])[C:18]([H:19])([H:20])[c:9]4[c:8]([c:7]([c:6]([c:11]([c:10]4[H:17])[O:12][C:13]([H:14])([H:15])[H:16])[O:5][C:1]([H:2])([H:3])[H:4])[H:56])[H... | [
-6.209159851074219,
-0.45837900042533875,
1.5102529525756836,
-6.761689186096191,
-1.279049038887024,
1.9637759923934937,
-6.833907127380371,
0.023854000493884087,
0.7535359859466553,
-5.937419891357422,
0.26487401127815247,
2.2841320037841797,
-5.066524982452393,
-1.0541050434112549,
0.... | [
-794269
] | [
-6.237424373626709,
2.812242269515991,
3.379676580429077,
0.08972515165805817,
2.4922471046447754,
-0.41537532210350037,
0.8573936820030212,
-0.22320710122585297,
0.44062381982803345,
0.04853091016411781,
-0.4340863823890686,
-0.9638128280639648,
9.759265899658203,
-2.203390598297119,
-5... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.