smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[H:6][C:2]1([O:12][C:1](=[N:11][N:10]([H:4])[H:5])[O:14][C:3]([O:13]1)([H:8])[H:9])[H:7] | [
0.5641000270843506,
-0.281684011220932,
0.0545790009200573,
-1.742218017578125,
-0.8828139901161194,
0.12366300076246262,
-1.0639289617538452,
1.216799020767212,
0.2930470108985901,
2.5902891159057617,
1.1353060007095337,
-0.3632650077342987,
3.5922670364379883,
-0.14613699913024902,
-0.... | [
-284289.6875
] | [
43.62746047973633,
-47.3049201965332,
-34.37541198730469,
-15.454177856445312,
-50.951927185058594,
-12.885188102722168,
-16.601171493530273,
43.848785400390625,
43.890525817871094,
-23.334505081176758,
29.873682022094727,
-13.933060646057129,
-48.90507888793945,
21.459423065185547,
47.4... |
[H:6][C:2]([H:7])([C:1](=[N:11][O:14][H:9])[N:10]([H:4])[H:5])[C:3](=[O:13])[O:12][H:8] | [
-0.9951369762420654,
0.5550950169563293,
0.19230100512504578,
0.1169160008430481,
-0.48837199807167053,
0.4120410084724426,
1.4940390586853027,
0.056233000010252,
-0.07575500011444092,
0.19234800338745117,
2.3513948917388916,
0.25738298892974854,
-1.6569099426269531,
2.460613965988159,
0... | [
-284254.59375
] | [
55.465858459472656,
-128.9555206298828,
-12.915081977844238,
44.710227966308594,
83.41063690185547,
53.354984283447266,
5.266201496124268,
-85.93780517578125,
-10.165679931640625,
-64.01981353759766,
-50.75955581665039,
-7.556057453155518,
66.9722671508789,
-46.792991638183594,
2.6365082... |
[H:9][C:3](=[O:14])[N:11]([C:1]([H:6])([H:7])[C:2](=[O:13])[O:12][H:8])[N:10]([H:4])[H:5] | [
-0.08456999808549881,
-0.34441500902175903,
0.8062769770622253,
-1.5282119512557983,
-0.3528609871864319,
0.007234999909996986,
1.932121992111206,
-0.20520800352096558,
-0.34602099657058716,
1.3602800369262695,
2.3836019039154053,
-0.4374549984931946,
0.41520801186561584,
2.258322954177856... | [
-284325
] | [
-69.18406677246094,
-14.286855697631836,
-8.03173828125,
40.5599250793457,
-19.659629821777344,
27.4880428314209,
10.058429718017578,
-90.30377960205078,
0.8383303880691528,
27.48244285583496,
-1.3247791528701782,
-17.645217895507812,
1.7098543643951416,
9.1467866897583,
40.0496520996093... |
[H:4][C:1]([H:5])([H:6])[O:12][N:10]=[C:2]([C:3](=[O:14])[O:13][H:9])[N:11]([H:7])[H:8] | [
-3.0754220485687256,
-0.5513079762458801,
0.1350259929895401,
0.26315298676490784,
0.3032039999961853,
0.02910500019788742,
1.61033296585083,
-0.4434509873390198,
-0.09254200011491776,
-2.849224090576172,
-1.3128759860992432,
0.9325050115585327,
-3.845292091369629,
0.17572399973869324,
0... | [
-284283.5625
] | [
8.041828155517578,
56.5728874206543,
43.556846618652344,
-46.1023063659668,
-135.41004943847656,
-41.76222229003906,
-72.12093353271484,
65.50148010253906,
48.19878387451172,
8.375014305114746,
21.67143440246582,
-20.225746154785156,
23.387460708618164,
-33.96196365356445,
-35.3325691223... |
[H:5][C:1](=[N:10][O:12][H:4])[C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9] | [
-1.766998052597046,
-0.37692099809646606,
0.03476899862289429,
-0.6812329888343811,
-0.9706159830093384,
0.7347040176391602,
1.7502340078353882,
-0.10034900158643723,
0.19737599790096283,
-0.6248469948768616,
2.3613269329071045,
-0.2879270017147064,
-2.576900005340576,
-1.0689200162887573,... | [
-284225.53125
] | [
-96.10731506347656,
76.50536346435547,
-56.17158889770508,
-15.366445541381836,
3.862028121948242,
80.38465118408203,
46.87731170654297,
-21.52667999267578,
-91.77997589111328,
-11.667149543762207,
8.07370662689209,
-5.47866153717041,
13.478869438171387,
23.95136833190918,
5.110578060150... |
[H:7][C:2](=[N:10][O:13]/[C:3](=[N:11]\[O:14][H:9])/[H:8])[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.388695001602173,
1.1042460203170776,
0.03176100179553032,
-1.3270859718322754,
-0.9611210227012634,
-0.11381900310516357,
2.0457448959350586,
-0.7235900163650513,
0.05132099986076355,
-1.928650975227356,
1.2801129817962646,
1.0264819860458374,
-1.883923053741455,
1.553760051727295,
-0... | [
-284251.53125
] | [
5.096695423126221,
0.9112216234207153,
41.66691589355469,
-10.718742370605469,
2.320439577102661,
17.18971824645996,
-1.7747377157211304,
54.02943801879883,
-19.383272171020508,
-2.569035053253174,
17.278905868530273,
-17.801420211791992,
22.026132583618164,
-1.0281590223312378,
-10.1837... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N:11]([H:6])/[C:1](=[N:10]\[O:12][H:4])/[H:5] | [
-2.2151780128479004,
-0.4319869875907898,
-0.29703301191329956,
1.1689399480819702,
-0.6540319919586182,
-0.33222800493240356,
2.3780319690704346,
0.21467100083827972,
0.3800770044326782,
-0.4053040146827698,
1.1546299457550049,
-0.018209999427199364,
-3.0804150104522705,
-1.09671103954315... | [
-284202.03125
] | [
39.29647445678711,
10.94479751586914,
69.9785385131836,
-33.229270935058594,
41.2282600402832,
-33.965110778808594,
6.515468597412109,
-22.805992126464844,
-59.17922592163086,
-64.4516830444336,
57.04548263549805,
14.6717529296875,
-10.414586067199707,
18.117563247680664,
-17.73466110229... |
[H+:4].[H+:5].[H+:6].[H+:9].[H:8][C+:3]([N-:11][O-:14])[O:13][N-:10][C+:2]([H:7])[O:12][C-3:1] | [
2.7541980743408203,
1.1230820417404175,
-0.0015310000162571669,
1.374330997467041,
-0.890595018863678,
0.1825689971446991,
-2.145669937133789,
-0.6371949911117554,
0.08306299895048141,
1.5763410329818726,
1.7088780403137207,
-0.42714300751686096,
2.9438400268554688,
1.6311429738998413,
1... | [
-284113.8125
] | [
-4.792422294616699,
26.26084327697754,
-5.237631797790527,
-50.83402633666992,
93.113037109375,
-76.92236328125,
-73.967041015625,
-72.23759460449219,
15.642131805419922,
95.17684173583984,
-49.48841857910156,
28.53685188293457,
-4.344893455505371,
-37.41530227661133,
-107.7290267944336,... |
[H+:8].[H:7][C@:2](/[C:1](=[N:11]\[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O-:12] | [
1.2779309749603271,
0.2672019898891449,
-0.05508799850940704,
-0.17742200195789337,
-0.3207400143146515,
0.4685100018978119,
-1.3330299854278564,
0.16486699879169464,
0.030424999073147774,
2.0024209022521973,
-1.7581900358200073,
-0.23225300014019012,
3.1165220737457275,
-0.262807011604309... | [
-284258.375
] | [
-36.75727844238281,
47.099002838134766,
-9.79019546508789,
184.62806701660156,
-37.43836975097656,
-11.7848482131958,
-142.85989379882812,
50.992881774902344,
-55.574981689453125,
16.24643898010254,
101.2357406616211,
45.91153335571289,
0.1460101455450058,
-10.994283676147461,
-0.7548083... |
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[O:14]/[C:3](=[N:11]/[H:9])/[N:10]([H:7])[H:8] | [
-3.0347909927368164,
-0.11870300024747849,
-0.003720999928191304,
-0.693560004234314,
0.07417599856853485,
-0.00164899998344481,
1.7359369993209839,
-0.21828599274158478,
-0.06465700268745422,
-3.2007360458374023,
0.5396209955215454,
-0.8521320223808289,
-3.812408924102783,
-0.882966995239... | [
-284358.25
] | [
2.5475988388061523,
2.8941338062286377,
1.7404568195343018,
-7.322286128997803,
-2.3268916606903076,
38.15630340576172,
9.5584716796875,
38.696075439453125,
18.74811553955078,
-0.7656028270721436,
10.932233810424805,
6.282119274139404,
12.205879211425781,
-5.521255016326904,
4.1090774536... |
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[O:13]/[C:2](=[N:10]/[O:12][C:1]([H:4])([H:5])[H:6])/[H:7] | [
3.4142119884490967,
0.6994540095329285,
0.06089299917221069,
0.4152419865131378,
-0.9321609735488892,
0.03429599851369858,
-1.3295550346374512,
0.711991012096405,
-0.07055799663066864,
3.3755719661712646,
1.3939709663391113,
-0.7888669967651367,
3.19655704498291,
1.1935900449752808,
1.05... | [
-284250.65625
] | [
21.936880111694336,
-17.126750946044922,
9.803796768188477,
-7.538139820098877,
-42.97810745239258,
-29.663053512573242,
-21.41544532775879,
-13.92986011505127,
7.386244297027588,
-15.964459419250488,
-2.5052177906036377,
6.423494338989258,
4.735035419464111,
-11.677373886108398,
-27.442... |
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])/[C:1](=[N:11]/[H:6])/[N:10]([H:5])[O:12][H:4] | [
-0.7014399766921997,
0.851315975189209,
-0.04233099892735481,
0.6446750164031982,
1.0912189483642578,
0.5841130018234253,
2.0182158946990967,
-0.555558979511261,
-0.3221229910850525,
-2.492332935333252,
-1.7623900175094604,
-0.7151479721069336,
-0.3158330023288727,
-1.2970880270004272,
0... | [
-284249.28125
] | [
-41.76479721069336,
-62.694007873535156,
-22.9540958404541,
19.81885528564453,
57.34483337402344,
5.043947696685791,
-108.14238739013672,
-41.60493087768555,
83.4526596069336,
6.107550144195557,
39.99105453491211,
79.31351470947266,
2.4131269454956055,
10.685773849487305,
12.537358283996... |
[H:7][C:3]([H:8])([C:2](=[O:13])[O:12]/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])[O:14][H:9] | [
1.7822760343551636,
-0.21526500582695007,
-0.12584899365901947,
-0.6557080149650574,
0.14919400215148926,
-0.01961199939250946,
-1.8825900554656982,
-0.6301140189170837,
-0.07106699794530869,
2.748806953430176,
1.5633829832077026,
-0.07664799690246582,
1.1123850345611572,
1.646443009376525... | [
-284255.71875
] | [
-0.980467677116394,
-0.22029827535152435,
19.43031120300293,
31.399072647094727,
10.344263076782227,
39.15513229370117,
39.66362762451172,
-194.6304473876953,
25.945344924926758,
-10.4470796585083,
7.309112548828125,
-3.153552293777466,
-49.87043762207031,
36.779170989990234,
6.688282012... |
[H:6][C:2]([H:7])([C:1](=[N:11][O:14][H:9])[N:10]([H:4])[H:5])[C:3](=[O:13])[O:12][H:8] | [
-1.0123120546340942,
0.5020110011100769,
-0.01268600020557642,
0.19134899973869324,
0.05832900106906891,
0.8248379826545715,
1.4682070016860962,
-0.2116519957780838,
0.03255600109696388,
-2.17803692817688,
1.9101170301437378,
-0.6014329791069031,
-0.4809809923171997,
2.479022979736328,
-... | [
-284321.96875
] | [
6.977980613708496,
29.49810791015625,
18.187374114990234,
0.5241542458534241,
-19.087255477905273,
-13.143441200256348,
-3.514807939529419,
-67.931884765625,
5.987415790557861,
40.74081802368164,
25.253782272338867,
7.514739990234375,
13.52519416809082,
13.035300254821777,
-14.1106042861... |
[H:7][C:3](=[N:10][O:13][H:8])/[C:2](=[N:11]/[O:14][H:9])/[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.3868260383605957,
-1.0697849988937378,
0.25631099939346313,
-0.2480670064687729,
-0.04318000003695488,
-0.03997400030493736,
1.2039519548416138,
-0.33627599477767944,
0.06836099922657013,
-2.568324089050293,
-2.0863258838653564,
0.27570900321006775,
-3.3209149837493896,
-0.8775299787521... | [
-284227.84375
] | [
-45.722652435302734,
5.356862545013428,
-41.33712387084961,
-31.601545333862305,
51.642372131347656,
18.27511215209961,
16.50277328491211,
-65.21038055419922,
12.001943588256836,
-3.0323128700256348,
-55.062294006347656,
37.459930419921875,
46.325439453125,
24.8780517578125,
14.705565452... |
[H+:6].[H:4][C-:1]([H:5])[O:12][N:10]([H:7])[C:2](=[O:13])/[C:3](=[N:11]/[O:14][H:9])/[H:8] | [
3.1697471141815186,
-0.45222800970077515,
-0.23120500147342682,
0.10238900035619736,
0.590939998626709,
-0.08275800198316574,
-1.354477047920227,
0.6026189923286438,
-0.17233900725841522,
3.6168160438537598,
-1.46001398563385,
-0.882178008556366,
3.064373016357422,
0.3207469880580902,
-1... | [
-284181.21875
] | [
35.48405075073242,
9.5914888381958,
32.740745544433594,
58.27091598510742,
60.31917190551758,
-23.4746036529541,
-125.76162719726562,
4.876728057861328,
-2.3962275981903076,
-34.061283111572266,
55.8834114074707,
61.37712478637695,
2.0179128646850586,
-13.096511840820312,
32.456310272216... |
[H:9][C:3](=[O:14])[N:11]=[C:2]([N:10]([H:7])[O:13][H:8])[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.664022922515869,
-0.7452620267868042,
0.1697400063276291,
-0.5055729746818542,
0.4719659984111786,
-0.006566999945789576,
1.1465439796447754,
-1.2743209600448608,
-0.2831149995326996,
-2.034169912338257,
-1.6545259952545166,
0.6913279891014099,
-3.5700299739837646,
-0.4716629981994629,
... | [
-284243.84375
] | [
-12.389481544494629,
15.095532417297363,
10.886296272277832,
-19.43799591064453,
-88.83039855957031,
-71.79576873779297,
13.985031127929688,
-65.78252410888672,
5.536523818969727,
-32.151641845703125,
57.33638000488281,
-44.99461364746094,
58.43620300292969,
-13.8402738571167,
-67.354461... |
[H+:8].[H:5][C:1]([H:6])(/[C:2](=[N:11]\[O:14][H:9])/[N:10]([H:7])[C-:3]=[O:13])[O:12][H:4] | [
-0.699258029460907,
1.118602991104126,
0.44418400526046753,
-0.5087050199508667,
-0.37874799966812134,
-0.060249000787734985,
1.96322500705719,
-0.2701759934425354,
0.24781599640846252,
-0.7708590030670166,
2.3903911113739014,
-1.0281729698181152,
-1.809298038482666,
1.5337519645690918,
... | [
-284249.5625
] | [
-25.693870544433594,
17.646394729614258,
14.138825416564941,
-30.224590301513672,
33.22382354736328,
36.385372161865234,
37.15748596191406,
70.21887969970703,
40.17893981933594,
100.55667877197266,
-25.46824836730957,
52.36735916137695,
53.21885681152344,
-40.34933853149414,
8.8143930435... |
[H:8][C:3]1([O:14][C:1](=[N:10][H:4])[N:11]([O:12][C:2]([O:13]1)([H:6])[H:7])[H:5])[H:9] | [
1.085744023323059,
-0.27065199613571167,
-0.0013970000436529517,
-0.9159539937973022,
0.8747460246086121,
0.7982820272445679,
-1.1205339431762695,
-1.0148730278015137,
-0.6869580149650574,
2.1288039684295654,
-1.2839419841766357,
1.1104849576950073,
1.6684030294418335,
1.4386600255966187,
... | [
-284252.28125
] | [
44.24605941772461,
17.725893020629883,
-60.29481506347656,
-16.930578231811523,
-27.58036231994629,
57.262535095214844,
9.548253059387207,
11.813502311706543,
55.45799255371094,
16.3347110748291,
26.54563331604004,
-13.476869583129883,
16.034372329711914,
45.55082321166992,
18.9330673217... |
[H+:6].[H+:8].[H+:9].[H:4][C:1](=[O+:12][C-:2]([N:10]([H:7])[C:3](=[N-:11])[O-:14])[O-:13])[H:5] | [
2.9817121028900146,
-0.13911400735378265,
0.16600100696086884,
0.7057669758796692,
0.10202900320291519,
-0.20361199975013733,
-1.8772380352020264,
-0.11948999762535095,
-0.059443000704050064,
2.903208017349243,
0.6409779787063599,
-0.6750699877738953,
3.3706400394439697,
0.1712960004806518... | [
-284212.71875
] | [
45.605281829833984,
-72.91960144042969,
-76.98711395263672,
-9.68008804321289,
17.433401107788086,
83.31725311279297,
31.10470199584961,
-107.53868103027344,
24.466197967529297,
10.075754165649414,
-19.0572509765625,
48.29571533203125,
-20.49763298034668,
-11.479475975036621,
-41.5467109... |
[H+:4].[H+:5].[H+:6].[H+:9].[H:7][C+:3]([N-:10][O:13][C+:2]([C-3:1])[O-:12])[N:11]([H:8])[O-:14] | [
-3.11690092086792,
-0.8665339946746826,
0.13828200101852417,
-1.9357229471206665,
0.15737800300121307,
0.08183900266885757,
1.328199028968811,
-0.2781420052051544,
-0.1977660059928894,
-3.9350409507751465,
-0.5972009897232056,
1.3807109594345093,
-2.3118860721588135,
-2.227421998977661,
... | [
-284098.28125
] | [
-5.922232151031494,
-37.50341033935547,
10.34697437286377,
-63.85298156738281,
77.75028228759766,
17.59880828857422,
-28.240076065063477,
-27.289947509765625,
26.61519432067871,
58.629573822021484,
-22.312644958496094,
-102.1305160522461,
-66.82605743408203,
92.00889587402344,
-7.7088046... |
[H+:4].[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([C:2](=[O:13])[C:1]([H:5])([H:6])[O-:12])[O:14][H:7] | [
0.4153229892253876,
1.5102850198745728,
-0.19668500125408173,
-0.7767789959907532,
0.7054039835929871,
0.00203999993391335,
0.6295390129089355,
-1.446727991104126,
-0.11909099668264389,
2.0049819946289062,
1.6583160161972046,
1.378193974494934,
0.7053139805793762,
1.07246994972229,
-1.27... | [
-284178.28125
] | [
105.7484359741211,
15.443532943725586,
-59.25432205200195,
-93.4859848022461,
51.914390563964844,
13.613338470458984,
4.281998634338379,
-27.48790740966797,
-82.05697631835938,
-16.058895111083984,
-71.19242095947266,
-111.56299591064453,
-21.84689712524414,
42.78142166137695,
35.0662002... |
[H:5]/[C:1](=[N:10]/[H:4])/[N:11]([H:6])[O:12][C:2]([H:7])([H:8])[O:13][C:3](=[O:14])[H:9] | [
-2.0635509490966797,
0.7814369797706604,
0.06613200157880783,
0.2950350046157837,
-1.0785390138626099,
0.38689500093460083,
2.4319119453430176,
0.31967300176620483,
0.0644259974360466,
-2.7637619972229004,
-0.8493630290031433,
-0.2596150040626526,
-2.427767038345337,
1.8211100101470947,
... | [
-284265.84375
] | [
-81.6498031616211,
53.17084503173828,
68.93388366699219,
52.2072868347168,
-31.328025817871094,
3.7491202354431152,
-10.462564468383789,
-67.80985260009766,
12.098986625671387,
-10.434379577636719,
-5.829655170440674,
34.54108810424805,
41.073036193847656,
-17.78740882873535,
-9.45032501... |
[H+:7].[H:8]/[C-:2]=[C:3](\[H:9])/[O-:14].[H:4][N:10]([H:5])[C:1](=[O:12])/[N:11]=[O+:13]\[H:6] | [
-1.2599329948425293,
-0.48569199442863464,
0.02367500029504299,
0.8193439841270447,
0.6281890273094177,
0.8121799826622009,
2.200805902481079,
0.21053500473499298,
0.19837500154972076,
-1.225376009941101,
-2.345931053161621,
-0.18436600267887115,
0.6363250017166138,
-1.530608057975769,
0... | [
-284225.21875
] | [
83.8961181640625,
-36.209228515625,
-54.03738784790039,
-37.93088150024414,
-12.805685997009277,
36.006309509277344,
47.451210021972656,
137.07530212402344,
89.67899322509766,
-17.133995056152344,
-76.52718353271484,
3.314790725708008,
-117.33080291748047,
-37.841678619384766,
-41.669006... |
[H+:5].[H:4][C-:1]([H:6])[O:12][C:2](=[O:13])[O:14]/[C:3](=[N:11]/[H:9])/[N:10]([H:7])[H:8] | [
3.0920159816741943,
-0.006248000077903271,
0.10754700005054474,
0.7513269782066345,
-0.03190600126981735,
-0.05757800117135048,
-1.7595330476760864,
-0.10680799931287766,
-0.08304200321435928,
2.9364330768585205,
1.0797749757766724,
0.31299299001693726,
3.8543620109558105,
-0.5995159745216... | [
-284280.8125
] | [
30.932886123657227,
-68.7718505859375,
0.806833803653717,
-20.252853393554688,
-6.278203964233398,
-15.371265411376953,
-116.482666015625,
-153.3869171142578,
44.0612678527832,
-7.41749906539917,
-31.540042877197266,
6.393088340759277,
-55.4559440612793,
44.84355926513672,
-82.7915420532... |
[H:9][C:3](=[O:14])[O:13][N:11]([H:8])[C:2](=[N:10][H:7])[C:1]([H:5])([H:6])[O:12][H:4] | [
1.9891680479049683,
0.050655998289585114,
-0.21289899945259094,
0.5709350109100342,
0.5452679991722107,
-0.4835900068283081,
-1.9480409622192383,
-0.1565070003271103,
0.5311989784240723,
1.3070499897003174,
-0.5200499892234802,
1.4810529947280884,
2.39530611038208,
-0.6047829985618591,
-... | [
-284198.53125
] | [
42.10019302368164,
63.463748931884766,
-66.50967407226562,
-51.89675521850586,
-49.44373321533203,
-56.030086517333984,
83.66915130615234,
41.01899337768555,
13.444836616516113,
36.39110565185547,
-15.844795227050781,
-32.17533493041992,
-12.06192684173584,
53.18951416015625,
32.63977813... |
[H:9][C:3](=[O:14])[N:11]([C:1]([H:6])([H:7])[C:2](=[O:13])[O:12][H:8])[N:10]([H:4])[H:5] | [
-0.22570399940013885,
0.25611498951911926,
1.0126440525054932,
-1.5095549821853638,
-0.12613999843597412,
0.07055699825286865,
1.8273379802703857,
-0.5514659881591797,
-0.2682900130748749,
1.0060609579086304,
2.65488600730896,
0.3191550076007843,
-0.013849000446498394,
1.8692810535430908,
... | [
-284262.75
] | [
-5.393779277801514,
22.130495071411133,
-87.9959945678711,
27.27337074279785,
93.53477478027344,
-27.10475730895996,
-64.06051635742188,
196.58612060546875,
35.98418426513672,
24.802000045776367,
-58.121028900146484,
-26.707456588745117,
91.84658813476562,
-3.025782346725464,
4.541371822... |
[H:4][C:1]([H:5])([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14] | [
1.106444001197815,
1.4075289964675903,
-0.6707090139389038,
-0.4869900047779083,
0.23391300439834595,
0.9973070025444031,
-1.6577579975128174,
-0.07938700169324875,
0.054333001375198364,
1.5303059816360474,
2.236335039138794,
-0.28258898854255676,
0.26574599742889404,
1.788619041442871,
... | [
-284300.3125
] | [
14.923628807067871,
-60.74989318847656,
-27.226259231567383,
-14.453920364379883,
40.41059875488281,
-15.006505012512207,
51.930973052978516,
-51.151222229003906,
6.593767166137695,
39.159000396728516,
58.4406852722168,
50.10054016113281,
-49.77719497680664,
8.73169231414795,
-32.5706787... |
[H:4][C:1]([H:5])([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14] | [
1.6788179874420166,
1.4981189966201782,
-0.4440329968929291,
-0.22848300635814667,
0.33376699686050415,
0.8663979768753052,
-1.433171033859253,
0.10010600090026855,
0.02323799952864647,
2.2491838932037354,
2.3388569355010986,
0.2605170011520386,
2.423275947570801,
1.1583269834518433,
-1.... | [
-284282.375
] | [
33.760860443115234,
65.62627410888672,
-34.30014419555664,
-17.23631477355957,
48.09431457519531,
82.30298614501953,
-56.019927978515625,
12.620437622070312,
-15.701249122619629,
-32.80802536010742,
-65.31767272949219,
-28.0987606048584,
-39.25554656982422,
11.187204360961914,
59.6704788... |
[H+:7].[H:9][C:3](=[O:14])[N+:10](=[O:12])[C:1]([H:4])([H:5])[H:6].[H:8][O-:13].[C-:2]#[N:11] | [
-2.1543960571289062,
-0.8952190279960632,
-0.08403100073337555,
1.2378560304641724,
0.2993830144405365,
0.8510580062866211,
-0.724524974822998,
1.173516035079956,
-0.588612973690033,
-2.975430965423584,
-0.9589300155639648,
0.7202050089836121,
-1.4978049993515015,
-1.9222129583358765,
0.... | [
-284113.125
] | [
57.94773864746094,
-21.661991119384766,
-52.5618782043457,
79.35417938232422,
19.032495498657227,
-84.27283477783203,
-64.54598999023438,
69.65238952636719,
-84.70304107666016,
31.02313232421875,
21.740354537963867,
-32.934104919433594,
-42.40823745727539,
58.44254684448242,
-11.49952602... |
[H:7][C:2](=[N:11][O:13][H:8])[O:12][N:10]([C:3](=[O:14])[H:9])[C:1]([H:4])([H:5])[H:6] | [
-1.7251559495925903,
-1.5204089879989624,
-0.3213529884815216,
1.0125319957733154,
-0.18759700655937195,
0.7301599979400635,
-1.4239490032196045,
0.9493809938430786,
-0.4390450119972229,
-2.394866943359375,
-1.8229600191116333,
0.49633100628852844,
-0.96110600233078,
-2.298125982284546,
... | [
-284266.9375
] | [
-9.244205474853516,
-30.140974044799805,
-14.637450218200684,
45.42682647705078,
8.110633850097656,
-37.60562515258789,
-10.075093269348145,
6.916330814361572,
9.383892059326172,
5.962560653686523,
3.464332342147827,
-0.8832682967185974,
-8.022894859313965,
3.471799373626709,
2.923037052... |
[H:7]/[C:2](=[N:10]/[O:13][C:3](=[N:11][O:14][H:9])[H:8])/[C:1]([H:5])([H:6])[O:12][H:4] | [
2.3745460510253906,
0.42984500527381897,
0.35465601086616516,
1.8107409477233887,
-0.9103429913520813,
0.022095000371336937,
-1.574450969696045,
-0.8459630012512207,
0.00215000007301569,
0.9085040092468262,
1.4281799793243408,
-0.2708030045032501,
3.3913590908050537,
0.32707300782203674,
... | [
-284259.6875
] | [
5.3208489418029785,
-29.137062072753906,
12.188234329223633,
-39.271018981933594,
-40.165260314941406,
2.8489363193511963,
20.363441467285156,
18.768653869628906,
-6.8951568603515625,
-10.61817455291748,
5.436453342437744,
-2.0540342330932617,
19.24385643005371,
4.963402271270752,
6.1236... |
[H:9][C:3](=[O:14])[O:13]/[C:2](=[N:11]\[H:8])/[N:10]([H:7])[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.26082706451416,
-0.5768179893493652,
0.923363983631134,
0.10585899651050568,
0.5898569822311401,
-0.22141499817371368,
1.8971600532531738,
-0.9022529721260071,
-0.20737800002098083,
-2.711172103881836,
-1.587049961090088,
0.9493770003318787,
-3.151124954223633,
0.2154960036277771,
1.2... | [
-284283.25
] | [
-26.94631004333496,
11.182761192321777,
1.4566352367401123,
14.776434898376465,
61.59492492675781,
19.562904357910156,
65.73159790039062,
39.56713104248047,
68.75829315185547,
6.192776203155518,
12.61740779876709,
8.064910888671875,
57.64019012451172,
-40.056026458740234,
-13.35219001770... |
[H:7][C:2](=[N:11][O:13][H:8])[O:12][N:10]([C:3](=[O:14])[H:9])[C:1]([H:4])([H:5])[H:6] | [
0.43048200011253357,
1.9391549825668335,
0.2178650051355362,
-0.9036449790000916,
-1.1665350198745728,
0.38288599252700806,
1.8452539443969727,
-0.07714200019836426,
-0.4351719915866852,
0.6536089777946472,
2.218024969100952,
1.202191948890686,
-0.6181759834289551,
2.2364509105682373,
0.... | [
-284261.1875
] | [
-20.396329879760742,
6.052257537841797,
-17.453920364379883,
30.840105056762695,
-52.216121673583984,
-16.23958969116211,
25.98324966430664,
24.97723388671875,
-17.182878494262695,
20.685230255126953,
-0.31126734614372253,
38.66940689086914,
0.8182852864265442,
-16.492671966552734,
-10.6... |
[H+:8].[H:9][C-:3]1[O:14]/[C:2](=[N:10]\[O:12][C:1]([H:4])([H:5])[H:6])/[N:11]([O:13]1)[H:7] | [
-3.3221490383148193,
0.011849000118672848,
0.07371000200510025,
0.18356400728225708,
0.2825309932231903,
-0.14710600674152374,
2.318737030029297,
-0.9430890083312988,
0.14009399712085724,
-3.787489891052246,
0.7644789814949036,
-0.5657690167427063,
-3.8568689823150635,
-1.071452021598816,
... | [
-284156.90625
] | [
-37.215816497802734,
-120.0907211303711,
116.34465026855469,
-93.79832458496094,
-46.67620849609375,
1.7792106866836548,
-22.585481643676758,
89.53787994384766,
-12.06965160369873,
23.467737197875977,
-1.2398767471313477,
-2.9485771656036377,
14.727325439453125,
63.08800506591797,
-15.09... |
[H+:4].[H:5][C-:1]([H:6])[O:12][C:2](=[O:13])[N:10]([H:7])[C:3](=[O:14])[N:11]([H:8])[H:9] | [
3.0545289516448975,
-0.00266700005158782,
0.1478939950466156,
0.7330470085144043,
-0.032451000064611435,
-0.047665998339653015,
-1.7796800136566162,
-0.2006009966135025,
0.03532499819993973,
2.8989100456237793,
1.2311209440231323,
-0.4480670094490051,
2.913638114929199,
0.2895370125770569,... | [
-284314.65625
] | [
13.954560279846191,
82.74208068847656,
-21.839027404785156,
-24.339122772216797,
-10.847511291503906,
-37.36806869506836,
10.01614761352539,
38.186214447021484,
-14.375447273254395,
8.753626823425293,
-97.03699493408203,
35.29056930541992,
43.42367172241211,
-5.639806270599365,
-23.19107... |
[H+:6].[H:9][C:3]1=[N:11][O:14][C@:2]([O:13][N:10]1[H:8])([H:7])[C-:1]([H:5])[O:12][H:4] | [
-1.1813759803771973,
-0.42304399609565735,
0.6941699981689453,
-0.32372498512268066,
-0.41265401244163513,
-0.616578996181488,
1.5283479690551758,
0.666799008846283,
0.5090190172195435,
-2.645340919494629,
0.8333380222320557,
0.09322500228881836,
-0.688513994216919,
0.4201759994029999,
1... | [
-284212.09375
] | [
-9.027591705322266,
-40.47468185424805,
64.65023040771484,
-91.88833618164062,
-137.64028930664062,
31.238977432250977,
0.8668612837791443,
9.409489631652832,
-34.423152923583984,
6.370450973510742,
15.335749626159668,
0.9043628573417664,
-35.74985885620117,
-36.46646499633789,
-18.53882... |
[H:4][C:1](=[N:10][O:12][C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9])[H:5] | [
-2.8292291164398193,
-1.302649974822998,
-0.04847000166773796,
-0.7985579967498779,
1.2844369411468506,
0.4116869866847992,
2.383197069168091,
-0.15496499836444855,
0.17046600580215454,
-2.8975861072540283,
-2.382488965988159,
0.24359700083732605,
-3.5743579864501953,
-0.5767660140991211,
... | [
-284185.375
] | [
-32.45658874511719,
-9.334369659423828,
-11.986747741699219,
35.22023010253906,
34.90666580200195,
20.71499252319336,
109.64885711669922,
-47.990840911865234,
62.678489685058594,
-20.313432693481445,
23.509523391723633,
-10.033668518066406,
39.61892318725586,
-56.78041076660156,
35.72864... |
[H+:5].[H:4][C-:1]([H:6])[O:12]/[N:10]=[C:2](/[C:3](=[O:14])[O:13][H:9])\[N:11]([H:7])[H:8] | [
3.0671279430389404,
0.4627090096473694,
0.15485699474811554,
-0.2559410035610199,
-0.37214401364326477,
-0.13947699964046478,
-1.6302000284194946,
0.2962909936904907,
0.19436299800872803,
3.425018072128296,
0.9090049862861633,
-0.8962969779968262,
2.4286789894104004,
1.473013997077942,
0... | [
-284208.875
] | [
-40.345550537109375,
-8.403860092163086,
36.832191467285156,
-105.79967498779297,
131.32705688476562,
42.330360412597656,
37.465755462646484,
12.146964073181152,
-88.66993713378906,
-19.71347999572754,
-33.16702651977539,
54.578853607177734,
63.99167251586914,
-76.68756103515625,
-42.492... |
[H+:8].[H:4][C:1]([H:5])([H:6])[O:12]/[N:10]=[C:2](/[C:3](=[O:14])[O:13][H:9])\[N-:11][H:7] | [
-2.977051019668579,
-0.5509430170059204,
0.10138200223445892,
0.21890899538993835,
0.33016300201416016,
0.17588700354099274,
1.5937939882278442,
-0.29813700914382935,
-0.004083000123500824,
-3.5093939304351807,
-1.2948299646377563,
-0.7519270181655884,
-2.7003490924835205,
-0.9180529713630... | [
-284237.5625
] | [
-88.93045043945312,
11.880785942077637,
-10.052837371826172,
7.473086833953857,
63.03548049926758,
-28.090238571166992,
63.5650634765625,
29.875755310058594,
26.477062225341797,
52.71199417114258,
42.35008239746094,
54.90083312988281,
20.029537200927734,
-27.029523849487305,
-20.29314804... |
[H+:8].[H:7][C-:3](/[C:2](=[N:11]/[O:14][H:9])/[O:12][C:1]([H:4])([H:5])[H:6])[N:10]=[O:13] | [
2.206450939178467,
-1.336562991142273,
0.14583300054073334,
0.1493390053510666,
0.1323069930076599,
-0.18037499487400055,
-1.0899959802627563,
-0.2953610122203827,
0.47284799814224243,
2.295078992843628,
-0.6863669753074646,
1.1024010181427002,
3.313509941101074,
-1.3727619647979736,
-0.... | [
-284116.1875
] | [
19.639007568359375,
-49.688446044921875,
-9.98876667022705,
109.49296569824219,
31.145465850830078,
68.81621551513672,
-87.85472106933594,
79.88655090332031,
-90.84513854980469,
-2.6773881912231445,
-39.4671630859375,
-38.96379089355469,
-81.0083999633789,
29.69397735595703,
22.043939590... |
[H:8][C:3](=[O:13])[O:12][N:10]([H:7])/[C:2](=[N:11]\[O:14][H:9])/[C:1]([H:4])([H:5])[H:6] | [
0.18835599720478058,
1.7412229776382446,
-0.11661099642515182,
0.8233100175857544,
0.44436898827552795,
0.0045830002054572105,
-2.2320220470428467,
-0.26652199029922485,
-0.2530989944934845,
-0.6454579830169678,
1.9184550046920776,
0.5653110146522522,
0.9641510248184204,
2.4351580142974854... | [
-284279.5625
] | [
1.7477246522903442,
27.442638397216797,
23.884403228759766,
22.869155883789062,
-35.745723724365234,
12.804680824279785,
6.259098052978516,
7.819965839385986,
38.16120147705078,
-0.05029304325580597,
-7.283468246459961,
-0.8510851263999939,
5.140479564666748,
13.190658569335938,
-1.14090... |
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[N:10]([H:7])[C:3](=[O:14])[N:11]([H:8])[H:9] | [
3.0205609798431396,
-0.08263199776411057,
0.09625999629497528,
0.6850540041923523,
0.008732999674975872,
-0.04066900163888931,
-1.7812260389328003,
-0.19044500589370728,
-0.023222999647259712,
3.2546379566192627,
0.6736289858818054,
-0.7026820182800293,
3.0546960830688477,
0.24520400166511... | [
-284383.75
] | [
18.437576293945312,
-5.804816722869873,
-34.42436981201172,
29.925142288208008,
59.17789840698242,
11.301111221313477,
-24.417335510253906,
29.350982666015625,
8.423830032348633,
-6.83674430847168,
-9.340714454650879,
27.51951026916504,
2.2972519397735596,
15.772266387939453,
6.987282276... |
[H+:5].[H+:7].[H:4][C:1](=[C:2]([N-:10][O:12][H:8])[N-:11][O:13][C:3](=[O:14])[H:9])[H:6] | [
1.0606679916381836,
1.7173969745635986,
0.05724399909377098,
0.914749026298523,
0.3680860102176666,
0.05423500016331673,
-2.525609016418457,
0.10958699882030487,
-0.1123099997639656,
0.15011300146579742,
2.0590569972991943,
-0.6976370215415955,
1.323546051979065,
2.4619600772857666,
1.21... | [
-284153.71875
] | [
46.896121978759766,
225.877685546875,
-36.35813522338867,
63.58556365966797,
-18.48044776916504,
50.931983947753906,
-98.2451171875,
-40.268836975097656,
-26.79052734375,
56.33183288574219,
8.30926513671875,
57.0418815612793,
-36.81239700317383,
-62.007362365722656,
-84.17135620117188,
... |
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[N:10]([C:2](=[O:13])[H:7])[O:12][C:1]([H:4])([H:5])[H:6] | [
2.977001905441284,
-0.16490499675273895,
0.2911889851093292,
-0.07875599712133408,
1.3428930044174194,
-0.17004700005054474,
-0.427825003862381,
-1.0145319700241089,
0.26624399423599243,
3.6196019649505615,
0.9196630120277405,
0.07433900237083435,
3.803164005279541,
-0.9516500234603882,
... | [
-284203.96875
] | [
18.94847297668457,
-3.5200932025909424,
-5.36226749420166,
-34.7262077331543,
64.20777893066406,
-0.3297922611236572,
204.35047912597656,
-18.458271026611328,
-0.8657619953155518,
-60.62863540649414,
-64.93901062011719,
25.180273056030273,
-61.0782585144043,
36.889564514160156,
25.242933... |
[H+:9].[H:8][C:3](=[O:13])[C:2]([H:6])([H:7])/[C:1](=[N:11]/[O-:14])/[N:10]([H:5])[O:12][H:4] | [
-0.3655250072479248,
-0.4704259932041168,
0.46316999197006226,
0.9922040104866028,
-1.0083400011062622,
0.6361129879951477,
1.9710930585861206,
-0.5420100092887878,
-0.22719599306583405,
0.45831298828125,
1.4693349599838257,
-0.6790350079536438,
0.4677799940109253,
1.0246540307998657,
1.... | [
-284206.96875
] | [
7.685801982879639,
55.0435676574707,
0.9988455176353455,
-34.42975997924805,
-90.14813995361328,
130.6721954345703,
68.33759307861328,
98.05432891845703,
-71.68560028076172,
-47.837310791015625,
16.24013900756836,
39.85037612915039,
-43.87218475341797,
-11.972856521606445,
23.79604530334... |
[H:8][C:3](=[O:13])[C:2]([H:6])([H:7])/[C:1](=[N:11]/[O:14][H:9])/[N:10]([H:5])[O:12][H:4] | [
-0.2896080017089844,
-0.5153489708900452,
0.47756001353263855,
1.0767780542373657,
-0.9830769896507263,
0.7105950117111206,
2.097693920135498,
-0.311708003282547,
-0.25618600845336914,
0.0853860005736351,
1.552718997001648,
-0.48422399163246155,
-0.08589000254869461,
1.1265230178833008,
... | [
-284265.78125
] | [
-58.799072265625,
2.017214298248291,
-19.785245895385742,
14.9005708694458,
-8.249856948852539,
-47.96199035644531,
0.8455485105514526,
4.112061023712158,
13.434679985046387,
26.135440826416016,
1.3208979368209839,
-18.737627029418945,
4.827550888061523,
-7.708710670471191,
3.30334162712... |
[H:8][C:3](=[O:13])[C:2]([H:6])([H:7])/[C:1](=[N:11]/[O:14][H:9])/[N:10]([H:5])[O:12][H:4] | [
-0.15222500264644623,
-0.45413199067115784,
0.422230988740921,
1.2135720252990723,
-1.237534999847412,
0.33278900384902954,
2.130060911178589,
-0.26654699444770813,
-0.41134798526763916,
-0.8956810235977173,
1.892406940460205,
-1.0661189556121826,
0.79864501953125,
0.9812390208244324,
1.... | [
-284175.375
] | [
-61.88650894165039,
-55.556785583496094,
-20.55014419555664,
-53.32284927368164,
-70.91846466064453,
-30.236543655395508,
-0.12093476951122284,
16.958097457885742,
77.69766998291016,
3.9947738647460938,
-14.844354629516602,
111.85431671142578,
8.790983200073242,
57.15073013305664,
-8.875... |
[H:4][C:1]([H:5])([H:6])[O:12]/[C:2](=[N:10]\[O:13][H:7])/[C:3](=[O:14])[N:11]([H:8])[H:9] | [
-1.597288966178894,
1.4751670360565186,
0.45154398679733276,
-0.06782200187444687,
-0.11833199858665466,
-0.020402999594807625,
1.4269189834594727,
-0.22850100696086884,
0.10577300190925598,
-1.4526679515838623,
0.9500160217285156,
1.4098089933395386,
-2.6608409881591797,
1.409145951271057... | [
-284269.21875
] | [
-47.321529388427734,
50.87282943725586,
-5.350075721740723,
-21.56029510498047,
-92.9808120727539,
4.997062683105469,
23.226564407348633,
76.06250762939453,
-39.105308532714844,
-10.580852508544922,
-0.6491528153419495,
-13.38335132598877,
40.68589401245117,
-6.569607257843018,
24.595994... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N:11]([H:6])/[C:1](=[N:10]\[O:12][H:4])/[H:5] | [
1.7406359910964966,
-0.7041040062904358,
-0.30791300535202026,
-1.7700790166854858,
-0.8597829937934875,
0.388590008020401,
-2.1813790798187256,
0.5584080219268799,
-0.2300949990749359,
0.6187300086021423,
1.4521089792251587,
-0.1224140003323555,
2.267889976501465,
-1.6436179876327515,
-... | [
-284205.5625
] | [
-1.8049535751342773,
-70.39936065673828,
-72.38558197021484,
8.184247016906738,
20.62417221069336,
46.51797866821289,
-7.2571868896484375,
26.654144287109375,
19.172367095947266,
82.43110656738281,
-14.950528144836426,
54.56813430786133,
4.264621734619141,
51.370948791503906,
33.90924835... |
[H:4][C:1]([H:5])([H:6])[O:12][N:10]=[C:2]([C:3](=[O:14])[O:13][H:9])[N:11]([H:7])[H:8] | [
2.8556549549102783,
-0.6245440244674683,
-0.04333600029349327,
-0.2548600137233734,
0.3284370005130768,
0.22747699916362762,
-1.356881022453308,
-0.40048399567604065,
0.056478001177310944,
2.8410189151763916,
-1.5763729810714722,
-0.7079089879989624,
3.590259075164795,
0.1903260052204132,
... | [
-284263.15625
] | [
37.4776725769043,
33.236331939697266,
22.546056747436523,
131.86087036132812,
13.777231216430664,
-3.96175217628479,
-214.63612365722656,
-129.1358642578125,
-5.40603494644165,
-2.52317214012146,
50.12425994873047,
18.86451530456543,
39.18220901489258,
-40.78012466430664,
-4.402571678161... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N:11]([H:6])[C:1](=[O:12])[N:10]([H:4])[H:5] | [
-1.6921950578689575,
0.22848600149154663,
-0.08415199816226959,
1.0644739866256714,
-0.05922900140285492,
0.3767159879207611,
2.428148031234741,
-0.008582999929785728,
-0.1140030026435852,
-3.8386929035186768,
-0.6570839881896973,
-0.020632000640034676,
-3.3707499504089355,
1.0466899871826... | [
-284258.59375
] | [
25.69916343688965,
60.62703323364258,
-15.325937271118164,
-36.5361328125,
60.62995147705078,
64.98615264892578,
18.70547103881836,
-3.498349905014038,
-45.81097412109375,
93.97209930419922,
65.88240051269531,
37.06007385253906,
-9.39016342163086,
-5.459762096405029,
10.4224214553833,
... |
[H+:4].[H+:6].[H:8][C:3](=[C:2]([H:7])[N:11]([C:1](=[O:13])[N:10]([H:5])[O-:12])[O-:14])[H:9] | [
-0.6654279828071594,
0.7249169945716858,
-0.04505600035190582,
1.8479199409484863,
0.5788090229034424,
0.13142700493335724,
2.904155969619751,
-0.18395499885082245,
-0.08062300086021423,
-1.108741044998169,
-1.7190799713134766,
-0.21594899892807007,
-2.4599320888519287,
0.9061539769172668,... | [
-284176.125
] | [
5.835030555725098,
13.339193344116211,
37.21762466430664,
-43.64381790161133,
-60.79082107543945,
-19.59395980834961,
6.066329479217529,
-78.76154327392578,
-41.843605041503906,
-94.27334594726562,
64.12435913085938,
-30.116348266601562,
19.713714599609375,
-65.32282257080078,
-1.4296318... |
[H+:8].[H:9]/[C:3](=[N:11]/[N:10]([H:7])[C:2]([H:5])([H:6])[C:1](=[O:13])[O:12][H:4])/[O-:14] | [
-1.4844900369644165,
-0.2406889945268631,
0.07730499655008316,
-0.7914040088653564,
1.0611579418182373,
-0.23275400698184967,
1.7619960308074951,
-0.4811600148677826,
0.656902015209198,
0.01512099988758564,
-0.9145969748497009,
-0.6804080009460449,
-1.1832729578018188,
1.9042589664459229,
... | [
-284272.875
] | [
87.69729614257812,
44.268524169921875,
-49.584510803222656,
-53.617733001708984,
130.37484741210938,
-22.446895599365234,
18.66194725036621,
-12.310317993164062,
-137.62840270996094,
30.829668045043945,
-6.427339553833008,
-22.049468994140625,
32.68833541870117,
-43.938758850097656,
-21.... |
[H:4][C:1]([H:5])([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14] | [
-1.5722500085830688,
-1.635890007019043,
-0.3842960000038147,
0.21382799744606018,
-0.38721001148223877,
0.8771830201148987,
1.4670339822769165,
-0.09402400255203247,
0.058010000735521317,
-1.877089023590088,
-2.2531309127807617,
0.46672898530960083,
-2.4615490436553955,
-1.405673980712890... | [
-284316.96875
] | [
5.332716464996338,
-12.933847427368164,
-1.3694809675216675,
4.399327278137207,
11.291176795959473,
11.879816055297852,
21.130586624145508,
-15.293281555175781,
-18.472055435180664,
3.9286558628082275,
-0.8741576075553894,
-2.621675968170166,
-0.5316581130027771,
3.0148372650146484,
-3.0... |
[H+:4].[H:8][C:3](=[O:13])[C:2]([H:6])([H:7])/[C:1](=[N:11]/[O:14][H:9])/[N:10]([H:5])[O-:12] | [
-0.14309699833393097,
-0.5002040266990662,
0.3185279965400696,
1.3604639768600464,
-0.8896750211715698,
0.6279929876327515,
2.155186891555786,
-0.033156998455524445,
-0.1693439930677414,
-1.0290900468826294,
1.4723000526428223,
-1.1230440139770508,
0.6789420247077942,
1.3289779424667358,
... | [
-284194.3125
] | [
88.04688262939453,
-12.348735809326172,
14.246376991271973,
-85.19280242919922,
19.589160919189453,
100.35150146484375,
-74.73563385009766,
72.49612426757812,
-102.88756561279297,
-0.9156554341316223,
-1.5606484413146973,
123.36647033691406,
-92.19563293457031,
-46.313838958740234,
6.092... |
[H+:6].[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[N:11]([C:1](=[O:12])[N:10]([H:4])[H:5])[O-:13] | [
0.9418780207633972,
0.6420429944992065,
-0.0340920016169548,
-0.6577630043029785,
-0.7650160193443298,
0.6704419851303101,
-2.044771909713745,
-0.30962899327278137,
0.38734298944473267,
1.0153529644012451,
2.435360908508301,
0.4030739963054657,
-0.7393990159034729,
2.11788010597229,
-0.2... | [
-284236.5
] | [
118.45014953613281,
-109.64602661132812,
-55.83454513549805,
24.408353805541992,
52.09193420410156,
45.96040725708008,
-16.846939086914062,
48.84379959106445,
-109.91455078125,
-45.63390350341797,
-14.747047424316406,
-22.400062561035156,
78.20584869384766,
-46.17097473144531,
13.4153032... |
[H:6]/[C:1](=[N:11]\[N:10]([H:4])[H:5])/[O:12][C:2]([H:7])([H:8])[C:3](=[O:14])[O:13][H:9] | [
-1.2505240440368652,
-0.8226050138473511,
0.12535600364208221,
1.0558689832687378,
-0.9212549924850464,
-0.7451789975166321,
1.3557109832763672,
0.4407989978790283,
-0.055052001029253006,
-2.4519529342651367,
1.793131947517395,
0.36581799387931824,
-2.915226936340332,
0.5858780145645142,
... | [
-284255.65625
] | [
45.21446990966797,
-124.57469177246094,
59.88101577758789,
32.01430892944336,
8.547151565551758,
-60.437782287597656,
77.60143280029297,
66.2279281616211,
-73.1851806640625,
-40.53603744506836,
-45.37104797363281,
-48.395294189453125,
-16.103872299194336,
-12.250962257385254,
-68.7343139... |
[H+:4].[H:9][C:3](=[O:14])[N:11]([H:8])[C:2]([H:6])([H:7])[C:1](=[O:13])[N:10]([H:5])[O-:12] | [
0.8000749945640564,
0.3648560047149658,
0.26211801171302795,
-0.5266939997673035,
0.9690160155296326,
0.6438890099525452,
-2.0605061054229736,
-0.26226499676704407,
-0.44916200637817383,
2.2832720279693604,
0.049911998212337494,
-1.0861409902572632,
0.43371400237083435,
-1.7892249822616577... | [
-284227
] | [
16.366933822631836,
-17.427377700805664,
18.391704559326172,
-24.352294921875,
-22.90427017211914,
25.123275756835938,
-125.12664794921875,
-81.9818344116211,
-33.207977294921875,
47.697723388671875,
-72.84917449951172,
75.9642333984375,
35.82173538208008,
34.497276306152344,
-0.02507299... |
[H+:5].[H+:6].[H+:9].[H:8][C:3]#[N:11].[H:7][C-:2]([O-:13])[O-:14].[H:4][N:10]=[C:1]=[O:12] | [
1.7913769483566284,
0.038718998432159424,
0.0449180006980896,
-0.1105789989233017,
-1.0126800537109375,
-0.38012900948524475,
-3.2957539558410645,
0.6909710168838501,
0.3168720006942749,
3.5128729343414307,
1.136572003364563,
0.30512499809265137,
1.919255018234253,
2.215733051300049,
-0.... | [
-284121.03125
] | [
14.701849937438965,
11.973240852355957,
47.14696502685547,
-92.22371673583984,
40.673274993896484,
86.67575073242188,
73.27027130126953,
20.77014923095703,
68.19844055175781,
-33.465362548828125,
9.32963752746582,
-16.80535316467285,
74.62307739257812,
-110.57865142822266,
23.67874145507... |
[H:9][C:3](=[O:14])[O:13]/[N:11]=[C:2](\[C:1]([H:4])([H:5])[H:6])/[N:10]([H:7])[O:12][H:8] | [
-1.4577239751815796,
1.86148202419281,
-0.01261799968779087,
-1.1059529781341553,
0.3956550061702728,
-0.16748900711536407,
2.5044989585876465,
0.2710779905319214,
-0.07915999740362167,
-1.2072720527648926,
2.1943979263305664,
0.9944739937782288,
-0.7652490139007568,
2.5264320373535156,
... | [
-284256.875
] | [
-6.037607669830322,
38.390625,
-27.97667694091797,
88.11509704589844,
36.56822967529297,
68.23432159423828,
1.722727656364441,
-96.19197845458984,
29.06934928894043,
1.4174035787582397,
-10.994267463684082,
5.184945583343506,
-30.43104362487793,
-23.78050994873047,
11.237751960754395,
... |
[H+:8].[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[N:10]([H:7])/[C:3](=[N:11]\[H:9])/[O-:14] | [
-2.4318931102752686,
0.8710820078849792,
0.051426999270915985,
-0.6755930185317993,
-0.6903359889984131,
0.013438999652862549,
1.7692060470581055,
0.11554300040006638,
0.03952199965715408,
-2.4677178859710693,
2.063755989074707,
0.029586000367999077,
-3.109891891479492,
0.5227850079536438,... | [
-284231.59375
] | [
-84.70475769042969,
134.95977783203125,
104.72686767578125,
-103.43635559082031,
-59.10410690307617,
-18.851648330688477,
-204.2251434326172,
42.516578674316406,
-79.33935546875,
-3.9111509323120117,
-54.26918411254883,
-8.948586463928223,
-26.07298469543457,
-41.147491455078125,
-77.920... |
[H+:8].[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[N:10]([H:7])/[C:3](=[N:11]\[H:9])/[O-:14] | [
2.5709080696105957,
-0.7966070175170898,
0.3247300088405609,
0.8858579993247986,
0.5753819942474365,
-0.031998999416828156,
-1.6067440509796143,
-0.24470999836921692,
-0.02500399947166443,
3.1273269653320312,
-0.9443309903144836,
-0.7597010135650635,
2.5926289558410645,
0.17204900085926056... | [
-284278.25
] | [
23.52275276184082,
-57.12882614135742,
-89.19218444824219,
-2.766828775405884,
-94.6530990600586,
-61.24577331542969,
35.01100158691406,
-21.54457664489746,
8.355365753173828,
1.720544457435608,
30.164308547973633,
74.13702392578125,
35.089962005615234,
-43.76719284057617,
-12.1438827514... |
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[O:14]/[C:3](=[N:11]/[H:9])/[N:10]([H:7])[H:8] | [
-2.881021022796631,
0.10097300261259079,
0.06061000004410744,
-0.6382039785385132,
-0.08558399975299835,
-0.0042039998807013035,
1.5607240200042725,
0.09772200137376785,
-0.17437100410461426,
-3.1166930198669434,
-0.3119319975376129,
1.0809659957885742,
-2.6509881019592285,
1.2094210386276... | [
-284343.375
] | [
-34.80803680419922,
12.411149024963379,
-15.320792198181152,
-40.966732025146484,
54.809120178222656,
105.22116088867188,
41.22872543334961,
-29.474889755249023,
4.714614391326904,
4.70394229888916,
14.87757396697998,
-25.653564453125,
-3.6199002265930176,
-35.247989654541016,
6.61185598... |
[H+:6].[H+:8].[H:4][C-:1]([H:5])[N:10]([C:3](=[O:14])[H:9])[O:12]/[C:2](=[N:11]/[O-:13])/[H:7] | [
-1.4929560422897339,
-1.5216230154037476,
-0.5121899843215942,
0.8509520292282104,
-0.26054298877716064,
0.8499990105628967,
-1.1583340167999268,
1.089858055114746,
-0.5959280133247375,
-2.7345030307769775,
-1.5368160009384155,
-0.8778409957885742,
-0.6266639828681946,
-1.7652599811553955,... | [
-284178.65625
] | [
-35.72434997558594,
-47.47513198852539,
-31.253772735595703,
-58.62289810180664,
-4.197925090789795,
39.8009033203125,
96.69103240966797,
54.11213684082031,
121.29823303222656,
92.49425506591797,
-1.1192834377288818,
14.259453773498535,
-66.8854751586914,
22.283035278320312,
62.284778594... |
[H+:9].[H:8][C-:3]([C:2](=[O:13])[N:10]([H:7])[O:12][C:1]([H:4])([H:5])[H:6])[N:11]=[O:14] | [
2.8837790489196777,
-0.6701949834823608,
0.3668999969959259,
-0.08473200350999832,
0.9296619892120361,
0.042360998690128326,
-1.7447129487991333,
0.7929900288581848,
0.1007160022854805,
3.871124029159546,
-0.9147400259971619,
-0.2953149974346161,
2.9467270374298096,
0.062102001160383224,
... | [
-284191
] | [
46.918701171875,
-44.376766204833984,
57.513427734375,
3.577082633972168,
10.7783203125,
-52.73543930053711,
68.06965637207031,
41.34764862060547,
29.54964828491211,
-62.350425720214844,
29.972139358520508,
36.34895324707031,
12.547508239746094,
16.540708541870117,
-30.43242073059082,
... |
[H+:4].[H:8][C:3](=[O:13])[N:10]([H:7])/[C:2](=[N:11]\[O:14][H:9])/[C:1]([H:5])([H:6])[O-:12] | [
1.8022799491882324,
-0.39017999172210693,
0.7983649969100952,
0.4211620092391968,
0.07063200324773788,
0.228411003947258,
-1.7309139966964722,
-1.0951900482177734,
-0.2958100140094757,
2.66977596282959,
0.6081380248069763,
-0.9001049995422363,
1.7650150060653687,
-1.4328069686889648,
1.2... | [
-284220.5
] | [
34.27096939086914,
10.613585472106934,
-65.31160736083984,
31.565635681152344,
102.94711303710938,
-36.50383758544922,
-44.70219421386719,
-22.486501693725586,
-57.68623352050781,
14.909368515014648,
-128.64466857910156,
42.406063079833984,
0.817146897315979,
33.6132926940918,
-2.8724782... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[N:11]([C:1](=[O:12])[N:10]([H:4])[H:5])[O:13][H:6] | [
0.960777997970581,
0.5957589745521545,
0.14478300511837006,
-0.855434000492096,
-0.9678040146827698,
0.7563520073890686,
-2.054025888442993,
-0.29885101318359375,
0.17041899263858795,
0.7623419761657715,
2.7277040481567383,
0.4603390097618103,
-0.7163879871368408,
2.0182790756225586,
-0.... | [
-284233.34375
] | [
35.076416015625,
89.8856201171875,
-0.7196249961853027,
23.055166244506836,
-23.827800750732422,
20.052066802978516,
-32.35639572143555,
86.52393341064453,
-48.152740478515625,
-44.166500091552734,
-82.73577880859375,
-26.12393569946289,
62.89321517944336,
-35.80665969848633,
36.85375213... |
[H+:8].[H:6][C:2]([H:7])([C-:3]=[O:13])/[C:1](=[N:11]/[O:14][H:9])/[N:10]([H:5])[O:12][H:4] | [
-0.25162801146507263,
-0.3907780051231384,
0.31143999099731445,
1.0845199823379517,
-1.138936996459961,
0.39858001470565796,
2.251530885696411,
-0.4194450080394745,
-0.20576199889183044,
-0.07130900025367737,
1.382493019104004,
-0.9702839851379395,
-0.16440799832344055,
1.1813679933547974,... | [
-284195.625
] | [
-70.20040130615234,
-90.83936309814453,
-33.802650451660156,
33.54148483276367,
-3.92020583152771,
-40.07862854003906,
49.8159065246582,
118.78130340576172,
-53.71208953857422,
-8.036938667297363,
4.955326557159424,
26.007503509521484,
-12.07787036895752,
-5.850631237030029,
-67.69704437... |
[H:9][C:3](=[O:14])[N:11]([H:8])[C:2]([H:6])([H:7])[C:1](=[O:13])[N:10]([H:5])[O:12][H:4] | [
0.7983080148696899,
0.6933249831199646,
0.19213399291038513,
-0.5058460235595703,
1.3137680292129517,
0.5630490183830261,
-1.957321047782898,
-0.5698620080947876,
-0.33923399448394775,
2.1990139484405518,
-0.6413289904594421,
-0.9290199875831604,
0.06949499994516373,
-1.202401041984558,
... | [
-284265.46875
] | [
73.6231689453125,
-5.735681056976318,
-114.19830322265625,
-37.514286041259766,
-123.04026794433594,
13.862255096435547,
20.749469757080078,
60.912567138671875,
-0.3001834750175476,
33.38064956665039,
-55.29408645629883,
66.0194320678711,
40.750335693359375,
14.931051254272461,
33.366260... |
[H+:4].[H:9][C:3]1=[N:11][O:14][C@:2]([O:13][N:10]1[H:8])([H:7])[C:1]([H:5])([H:6])[O-:12] | [
1.3658829927444458,
-0.41086798906326294,
-0.592261016368866,
0.38037699460983276,
-0.8117930293083191,
0.564998984336853,
-1.3812129497528076,
0.9341239929199219,
-0.5005189776420593,
2.6190600395202637,
1.3951250314712524,
-0.223690003156662,
0.6547899842262268,
0.24369099736213684,
-1... | [
-284192.40625
] | [
-67.22576141357422,
-5.1232733726501465,
-62.073326110839844,
-44.13261032104492,
53.63252639770508,
36.91238021850586,
-77.8573226928711,
-126.52104187011719,
-4.12027645111084,
-19.796300888061523,
-136.7679901123047,
-10.202537536621094,
35.807247161865234,
-16.121198654174805,
34.423... |
[H:7]/[C:3](=[N:10]\[O:13][C:2](=[O:12])[C:1]([H:4])([H:5])[H:6])/[N:11]([H:8])[O:14][H:9] | [
2.9978981018066406,
-1.0130480527877808,
-0.04257899895310402,
2.0546340942382812,
0.2639020085334778,
-0.031123999506235123,
-1.4156279563903809,
-0.36915600299835205,
-0.09137699753046036,
3.9940268993377686,
-0.8682469725608826,
0.4976229965686798,
3.088330030441284,
-1.5918090343475342... | [
-284239.34375
] | [
4.271091461181641,
-22.51300621032715,
61.09114074707031,
29.040422439575195,
19.419761657714844,
33.16912841796875,
129.32583618164062,
-20.262636184692383,
-31.410953521728516,
-27.38048553466797,
6.364831447601318,
-30.251733779907227,
-1.417805552482605,
22.12905502319336,
14.3859872... |
[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[O:13][C:1](=[O:12])[N:10]([H:4])[H:5])[H:9] | [
-1.504470944404602,
-0.17230699956417084,
0.1106870025396347,
0.32976698875427246,
1.30218505859375,
0.2562139928340912,
2.7420461177825928,
-1.073194980621338,
-0.11777999997138977,
-3.1553549766540527,
-1.2656910419464111,
-0.5635799765586853,
-2.1829910278320312,
-0.4855499863624573,
... | [
-284321.1875
] | [
-46.369991302490234,
-12.062204360961914,
52.23979568481445,
15.654132843017578,
-24.539077758789062,
-41.57799530029297,
-0.7419267296791077,
-11.82900333404541,
-2.5895485877990723,
-6.564074516296387,
-9.991048812866211,
10.177046775817871,
-9.288507461547852,
-5.5895676612854,
17.333... |
[H:9][C:3](=[O:14])[N:11]([H:8])[N:10]([H:7])[C:2]([H:5])([H:6])[C:1](=[O:13])[O:12][H:4] | [
-1.6487560272216797,
-0.36834999918937683,
-0.04674199968576431,
-0.9732499718666077,
0.9895169734954834,
-0.04179299995303154,
2.1755928993225098,
-0.12887699902057648,
0.4090540111064911,
0.08741000294685364,
-1.2221139669418335,
-0.09257400035858154,
-0.6330940127372742,
1.3246300220489... | [
-284268.9375
] | [
-20.542116165161133,
46.78894805908203,
53.66798400878906,
8.932839393615723,
73.44756317138672,
32.26266860961914,
60.34231948852539,
16.568824768066406,
30.878328323364258,
-2.146634817123413,
-2.8713719844818115,
-9.705303192138672,
-47.85506057739258,
-28.32916831970215,
-56.34385681... |
[H+:4].[H+:5].[H+:6].[H+:7].[H+:8].[H:9][C+:3]([O-:14])[O:13][C+:2]([N-:10][C-3:1])[N-:11][O-:12] | [
1.1225839853286743,
1.776298999786377,
0.18440300226211548,
0.1321759968996048,
-0.08712500333786011,
-0.2673870027065277,
-2.212801933288574,
-0.6239780187606812,
-0.026704000309109688,
1.7597429752349854,
0.7029740214347839,
1.0355130434036255,
0.5945209860801697,
2.725627899169922,
0.... | [
-284059.40625
] | [
84.43722534179688,
102.1316146850586,
5.60653829574585,
5.404914379119873,
96.56373596191406,
-61.29892349243164,
56.23359680175781,
179.7045135498047,
17.222078323364258,
-43.91294860839844,
100.36479187011719,
-59.87308120727539,
19.264997482299805,
-72.19476318359375,
-59.748069763183... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13]/[C:1](=[N:11]/[H:6])/[N:10]([H:5])[O:12][H:4] | [
-0.8334839940071106,
0.3250479996204376,
-0.17458699643611908,
1.4017070531845093,
0.8578959703445435,
0.03219300135970116,
2.757599115371704,
0.04826899990439415,
-0.005698999855667353,
-3.5122480392456055,
-1.1658869981765747,
0.7029790282249451,
-1.2518459558486938,
-1.573693037033081,
... | [
-284258.25
] | [
-90.85307312011719,
1.7479108572006226,
85.51362609863281,
-11.398176193237305,
-30.331769943237305,
31.298158645629883,
-11.703428268432617,
20.98921775817871,
37.935821533203125,
35.99155044555664,
64.2594985961914,
-86.56092071533203,
-8.863415718078613,
-30.481779098510742,
-16.54787... |
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[N:10]([H:7])[C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6] | [
3.008976936340332,
-0.4762980043888092,
-0.053564999252557755,
0.8042770028114319,
0.13842999935150146,
-0.061524998396635056,
-1.7989380359649658,
1.0027650594711304,
-0.05660200119018555,
3.9702770709991455,
-0.13514000177383423,
-0.6881110072135925,
3.4607861042022705,
-0.63283002376556... | [
-284259.21875
] | [
26.905723571777344,
-0.4011774957180023,
-13.893938064575195,
-76.93669891357422,
38.53297805786133,
47.681053161621094,
55.67362594604492,
80.99522399902344,
-25.587566375732422,
-62.77129364013672,
-5.3335185050964355,
25.171274185180664,
-26.045269012451172,
-9.098835945129395,
-34.79... |
[H+:4].[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([C:1]([H:5])([H:6])[C:2](=[O:14])[O:13][H:7])[O-:12] | [
0.49427399039268494,
-0.64690101146698,
0.529770016670227,
1.8620179891586304,
-0.09222599864006042,
-0.01984800025820732,
-1.901661992073059,
-0.88407301902771,
-0.33259499073028564,
-2.2013840675354004,
1.3201990127563477,
0.7342789769172668,
0.4562920033931732,
-1.7997820377349854,
0.... | [
-284203.59375
] | [
-4.859347343444824,
-19.9947566986084,
-24.403520584106445,
-50.97435760498047,
-139.31837463378906,
21.292537689208984,
-68.50731658935547,
136.68374633789062,
71.15286254882812,
104.97097778320312,
1.1223191022872925,
-42.7556266784668,
1.7185380458831787,
47.386146545410156,
-9.678813... |
[H:4][C:1](=[N:10][O:12][C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9])[H:5] | [
3.042396068572998,
-0.8073909878730774,
-0.006940999999642372,
0.19890199601650238,
1.018955945968628,
-0.29447099566459656,
-2.2234489917755127,
-0.7900210022926331,
0.0008640000014565885,
3.333699941635132,
-1.8285609483718872,
-0.24362699687480927,
3.7377350330352783,
-0.144517004489898... | [
-284268.4375
] | [
-19.555736541748047,
-21.480052947998047,
-23.733413696289062,
-7.744470119476318,
4.9311442375183105,
-29.714258193969727,
1.107998013496399,
14.450835227966309,
-14.55785083770752,
5.038104057312012,
4.659310340881348,
1.0786168575286865,
-8.086750030517578,
3.97902250289917,
2.4453527... |
[H+:4].[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13]/[C:1](=[N:11]/[H:6])/[N:10]([H:5])[O-:12] | [
0.8942790031433105,
0.5713319778442383,
0.0026209999341517687,
-0.9962559938430786,
-0.4273259937763214,
0.7941679954528809,
-2.1121621131896973,
0.030595000833272934,
-0.2656390070915222,
2.5227580070495605,
-1.4035589694976807,
-1.1777770519256592,
3.087264060974121,
0.8092979788780212,
... | [
-284200.9375
] | [
-5.376455783843994,
-42.52113342285156,
-28.531885147094727,
-61.469966888427734,
4.253051280975342,
-50.71329879760742,
-102.5592041015625,
4.6417622566223145,
-34.772613525390625,
-28.805007934570312,
0.1873229593038559,
134.26072692871094,
-74.33749389648438,
-47.85123062133789,
-28.0... |
[H:7][C:3](=[N:10][N:11]([H:8])[H:9])[O:14][C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6] | [
3.262139081954956,
-0.02819100022315979,
0.02355000004172325,
0.976170003414154,
0.07576200366020203,
0.003220000071451068,
-1.3534189462661743,
0.09766100347042084,
-0.06815800070762634,
3.320880889892578,
0.6308460235595703,
-0.8491349816322327,
3.351564884185791,
0.5250149965286255,
0... | [
-284331.96875
] | [
0.04331448674201965,
-5.153059005737305,
14.392012596130371,
-10.97856330871582,
28.438278198242188,
-7.466973781585693,
-14.439657211303711,
-19.24146842956543,
-3.3431756496429443,
0.7512449026107788,
-3.0952110290527344,
7.797540664672852,
1.8460921049118042,
-2.215923547744751,
-15.9... |
[H+:4].[H:7][C@:2](/[C:1](=[N:10]\[H:5])/[N-:11][H:6])([C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
1.2669010162353516,
0.1666339933872223,
-0.029608000069856644,
-0.07702799886465073,
-0.26456600427627563,
0.5617550015449524,
-1.285061001777649,
0.17776599526405334,
-0.09045100212097168,
3.301800012588501,
-0.5158140063285828,
-0.42472100257873535,
2.0993340015411377,
-1.835224032402038... | [
-284265.15625
] | [
48.13737869262695,
77.18822479248047,
52.030616760253906,
51.96818542480469,
-58.9914436340332,
33.015010833740234,
-88.26980590820312,
121.74475860595703,
-20.059938430786133,
-111.91985321044922,
-16.149518966674805,
-46.78938674926758,
-35.007713317871094,
82.7049789428711,
-47.849136... |
[H+:6].[H+:9].[H:4][C:1](=[C:2]([N:10]([H:7])[O:13]/[C:3](=[N:11]\[O-:14])/[H:8])[O-:12])[H:5] | [
2.385854959487915,
0.9622219800949097,
-0.1311129927635193,
1.4501700401306152,
-0.23121200501918793,
-0.06797900050878525,
-1.5340019464492798,
-0.827925980091095,
-0.26153799891471863,
3.4810359477996826,
0.3808229863643646,
0.004228000063449144,
2.231112003326416,
1.702623963356018,
-... | [
-284153.09375
] | [
34.941383361816406,
51.88720703125,
27.522321701049805,
-101.12544250488281,
-17.27741050720215,
-66.32170104980469,
52.260772705078125,
4.5930609703063965,
31.296417236328125,
-59.97175979614258,
55.54414749145508,
-11.543925285339355,
14.927457809448242,
-63.50624084472656,
72.89092254... |
[H+:4].[H:5][C-:1]([H:6])[N:10]1[C:3](=[O:14])[N:11]([O:13][C:2]([O:12]1)([H:7])[H:8])[H:9] | [
-2.116472005844116,
-0.8881279826164246,
0.019423000514507294,
1.382200002670288,
-0.9796850085258484,
0.39174699783325195,
-0.3668990135192871,
0.901898980140686,
-0.03551800176501274,
-2.6704421043395996,
-0.9416390061378479,
1.2469840049743652,
-2.045806884765625,
-1.8605279922485352,
... | [
-284220.375
] | [
-39.316715240478516,
-11.710841178894043,
-37.81637191772461,
-26.681936264038086,
23.018985748291016,
69.19104766845703,
17.503589630126953,
6.2917351722717285,
2.3012030124664307,
55.59507369995117,
-7.87267541885376,
-86.35914611816406,
-25.92019271850586,
44.91941452026367,
67.586547... |
[H:6][C:1]([H:7])(/[C:2](=[N:11]/[O:12][H:8])/[C:3](=[O:14])[O:13][H:9])[N:10]([H:4])[H:5] | [
1.1625779867172241,
-1.0671950578689575,
-0.16978499293327332,
0.1144770011305809,
0.08235599845647812,
-0.11072699725627899,
-1.292726993560791,
-0.3622559905052185,
0.021317999809980392,
2.918800115585327,
-0.11536899954080582,
-0.5681639909744263,
3.133502960205078,
-1.5723919868469238,... | [
-284250.65625
] | [
54.84811782836914,
-22.209733963012695,
12.229803085327148,
41.411705017089844,
-4.32730770111084,
-18.1099796295166,
-60.63013458251953,
26.444475173950195,
83.31674194335938,
-10.445204734802246,
-45.812583923339844,
115.83442687988281,
-56.146568298339844,
73.68167114257812,
-46.18732... |
[H:7][C@:2](/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
1.2556450366973877,
0.4380120038986206,
0.075484998524189,
0.020454000681638718,
-0.43794500827789307,
0.5936499834060669,
-1.2889070510864258,
0.06476700305938721,
0.00917499978095293,
2.9490630626678467,
-0.05217500030994415,
-1.0196470022201538,
1.988813042640686,
-1.2836329936981201,
... | [
-284345.15625
] | [
-120.04666137695312,
83.28034973144531,
-12.32027530670166,
44.879520416259766,
-2.1133642196655273,
7.896024227142334,
-17.53212547302246,
-67.35491943359375,
-31.49545669555664,
-28.41254425048828,
-3.6889054775238037,
43.24592208862305,
19.049240112304688,
19.08505630493164,
-6.330065... |
[H+:5].[H:4][C-:1]([H:6])[O:12][C:2](=[O:13])[N:10]([H:7])/[C:3](=[N:11]/[O:14][H:9])/[H:8] | [
1.4980289936065674,
1.817384958267212,
0.01876799948513508,
1.2193249464035034,
-0.528194010257721,
-0.10197500139474869,
-1.1642849445343018,
-0.8355169892311096,
-0.185479998588562,
1.1155970096588135,
2.773900032043457,
-0.0011919999960809946,
2.899914026260376,
1.7282439470291138,
-0... | [
-284230.0625
] | [
169.21495056152344,
-94.17208099365234,
81.62212371826172,
77.0783462524414,
-47.24435043334961,
82.02590942382812,
-44.81218719482422,
-48.84502029418945,
49.866050720214844,
-35.64094543457031,
34.18571090698242,
-28.470430374145508,
-108.26646423339844,
11.348762512207031,
19.46135520... |
[H+:9].[H:6][C:2]([H:7])(/[C:1](=[N:11]\[O-:14])/[N:10]([H:4])[H:5])[C:3](=[O:13])[O:12][H:8] | [
0.9764189720153809,
0.3908019959926605,
-0.44034498929977417,
-0.38809698820114136,
-0.2211340069770813,
-0.7962759733200073,
-1.5692399740219116,
0.01027700025588274,
0.018417000770568848,
0.41678598523139954,
2.2600319385528564,
0.08985800296068192,
2.1868209838867188,
2.051305055618286,... | [
-284247.84375
] | [
123.86515045166016,
25.242965698242188,
133.10244750976562,
75.53368377685547,
46.466312408447266,
-68.73477935791016,
-63.017303466796875,
40.79741668701172,
152.12249755859375,
56.18410873413086,
-8.50989055633545,
-14.790668487548828,
-24.183767318725586,
-19.366825103759766,
-5.73293... |
[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([H:7])[O:14][C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.798163890838623,
0.4670949876308441,
0.25499600172042847,
-0.6714959740638733,
-0.3922570049762726,
-0.0883919969201088,
2.260500907897949,
0.12376400083303452,
0.3468700051307678,
-2.5711140632629395,
1.0649739503860474,
1.1511460542678833,
-3.1442298889160156,
-0.546081006526947,
0.... | [
-284310.375
] | [
14.929967880249023,
-16.07124137878418,
22.952180862426758,
39.13697052001953,
10.344392776489258,
29.140911102294922,
23.953214645385742,
-5.79486083984375,
5.546100616455078,
-2.634141445159912,
-3.7446320056915283,
-7.190221309661865,
6.541540145874023,
24.255361557006836,
-17.0560989... |
[H+:4].[H+:5].[H:6]/[C-:1]=[N+:10](/[C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])\[N-:11][O-:14] | [
0.9590979814529419,
1.1056040525436401,
0.6703940033912659,
-0.36002200841903687,
-0.8181750178337097,
0.1429309993982315,
-1.7738980054855347,
-0.19136500358581543,
-0.02546600066125393,
-0.25928500294685364,
1.6805280447006226,
0.9638689756393433,
1.896818995475769,
1.8624130487442017,
... | [
-284168.8125
] | [
27.414609909057617,
53.26100540161133,
35.925559997558594,
-105.59834289550781,
-108.81207275390625,
11.572854042053223,
13.911046028137207,
83.8506088256836,
-31.23967933654785,
101.8800048828125,
-47.66407012939453,
-27.440826416015625,
-73.7944107055664,
-46.26299285888672,
68.8618698... |
[H:9][C:3](=[O:14])[O:13][C:2](=[N:10][C:1]([H:4])([H:5])[H:6])[N:11]([H:7])[O:12][H:8] | [
2.4227941036224365,
-0.08948200196027756,
0.40188199281692505,
0.5168949961662292,
-0.317671000957489,
-0.2777790129184723,
-1.6921329498291016,
-0.9054790139198303,
0.13427099585533142,
2.765583038330078,
0.8827139735221863,
-0.10334999859333038,
3.293013095855713,
-0.6556270122528076,
... | [
-284255.84375
] | [
87.66938018798828,
40.943763732910156,
32.64754867553711,
-185.20306396484375,
22.997106552124023,
-34.21684646606445,
-20.839040756225586,
-52.40091323852539,
-46.81211471557617,
-10.362824440002441,
-34.38023376464844,
-17.11847496032715,
36.98506164550781,
-7.325922966003418,
13.44493... |
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])/[C:1](=[N:11]/[H:6])/[N:10]([H:5])[O:12][H:4] | [
-0.7272329926490784,
0.5992519855499268,
0.02203799970448017,
0.6596119999885559,
1.2345160245895386,
-0.2655630111694336,
1.9380600452423096,
-0.6217719912528992,
0.0007120000082068145,
-2.8876779079437256,
-1.029608964920044,
-0.7989180088043213,
-0.3196919858455658,
-1.3063850402832031,... | [
-284301.75
] | [
-43.37576675415039,
40.93256759643555,
18.587366104125977,
-21.108936309814453,
-9.691100120544434,
32.702571868896484,
38.863983154296875,
-48.817386627197266,
16.31818199157715,
27.121337890625,
-3.674848794937134,
24.771718978881836,
-13.757568359375,
12.541440963745117,
12.7242403030... |
[H:7][C:3](=[N:10][O:13][C:2](=[N:11][O:14][H:9])[O:12][C:1]([H:4])([H:5])[H:6])[H:8] | [
-2.654707908630371,
-0.7104259729385376,
0.15123000741004944,
-0.44666001200675964,
-0.028886999934911728,
-0.06600400060415268,
2.821528911590576,
-0.7602570056915283,
0.0061240000650286674,
-2.848794937133789,
-0.4401000142097473,
1.1758919954299927,
-2.9961020946502686,
-0.0929490029811... | [
-284231.71875
] | [
-22.48331069946289,
-79.44024658203125,
-70.31217956542969,
9.095983505249023,
-53.89481735229492,
-11.279130935668945,
35.511600494384766,
-13.776413917541504,
-79.44988250732422,
2.4405453205108643,
15.007115364074707,
-0.27608048915863037,
14.827659606933594,
5.278476238250732,
37.848... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N:11]([H:6])/[C:1](=[N:10]\[O:12][H:4])/[H:5] | [
1.8329520225524902,
-0.6663339734077454,
-0.18087099492549896,
-1.6423170566558838,
-0.8932740092277527,
0.374769002199173,
-2.124677896499634,
0.5045769810676575,
-0.14329299330711365,
0.33902499079704285,
1.075456976890564,
-0.1254110038280487,
2.7236979007720947,
-1.492171049118042,
-... | [
-284233.84375
] | [
52.05618667602539,
-3.9520461559295654,
-24.107810974121094,
-7.2879743576049805,
26.26190948486328,
-26.956937789916992,
64.4186782836914,
2.3608808517456055,
-6.1265692710876465,
39.225830078125,
31.445127487182617,
30.068857192993164,
-54.82729721069336,
54.05430221557617,
-1.50176167... |
[H:7][C:3](=[N:10][O:13][C:2](=[N:11][O:14][H:9])[O:12][C:1]([H:4])([H:5])[H:6])[H:8] | [
-2.7089788913726807,
-0.6530050039291382,
0.049212001264095306,
-0.424888014793396,
-0.10710900276899338,
-0.0651329979300499,
2.925753116607666,
-0.5908300280570984,
0.02170100063085556,
-2.8964879512786865,
-0.216949000954628,
1.051205039024353,
-2.8929340839385986,
0.15646100044250488,
... | [
-284244.71875
] | [
10.716909408569336,
-1.4382941722869873,
37.80640411376953,
-27.41574478149414,
37.03350067138672,
2.850151777267456,
-5.378413677215576,
10.9590425491333,
23.672229766845703,
0.8077563643455505,
-7.252167224884033,
-10.462122917175293,
3.1510977745056152,
-0.3634719252586365,
-13.350389... |
[H+:4].[H+:5].[H+:8].[H:9]/[C:3](=[N+:11](\[C:2]([H:6])([H:7])[C:1](=[N-:10])[O-:12])/[O-:13])/[O-:14] | [
-1.6715480089187622,
-0.08256500214338303,
0.01994599960744381,
-0.35171300172805786,
0.7333719730377197,
0.41898900270462036,
1.2329230308532715,
-0.8718019723892212,
-0.16845199465751648,
-3.5779008865356445,
-0.23805899918079376,
-0.6637849807739258,
-2.935220956802368,
1.50688600540161... | [
-284176.40625
] | [
89.16040802001953,
-35.711463928222656,
45.57419967651367,
41.444908142089844,
-7.905325889587402,
-21.463878631591797,
139.6251983642578,
-27.62179946899414,
9.645880699157715,
60.90338897705078,
58.5612907409668,
85.62706756591797,
15.057260513305664,
-56.379005432128906,
94.1642227172... |
[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([C:1]([H:5])([H:6])[C:2](=[O:14])[O:13][H:7])[O:12][H:4] | [
-0.18400099873542786,
-0.23007799685001373,
0.7201610207557678,
-1.52320396900177,
-0.16148599982261658,
-0.037928998470306396,
2.042581081390381,
-0.10531999915838242,
-0.19729800522327423,
-0.0055669997818768024,
2.126044988632202,
-0.23350399732589722,
0.07141900062561035,
-1.2816020250... | [
-284294.6875
] | [
-10.967986106872559,
-57.44441604614258,
-64.33949279785156,
-1.135217308998108,
120.64068603515625,
25.796253204345703,
19.636505126953125,
-36.40930938720703,
-10.985108375549316,
-4.312089920043945,
-8.10086727142334,
-7.402048110961914,
10.432708740234375,
-8.475595474243164,
12.8494... |
[H:9][C:3](=[O:14])[O:13]/[C:2](=[N:11]/[H:8])/[N:10]([H:7])[O:12][C:1]([H:4])([H:5])[H:6] | [
2.4246599674224854,
-0.7389780282974243,
-0.2738040089607239,
-0.4107719957828522,
0.8688139915466309,
-0.22496600449085236,
-1.4714410305023193,
-1.1719939708709717,
-0.23819999396800995,
3.562311887741089,
-1.3474910259246826,
0.5258399844169617,
1.8911700248718262,
-1.5979620218276978,
... | [
-284173.53125
] | [
89.6997299194336,
-45.01152420043945,
-5.965610504150391,
36.8533821105957,
52.0338134765625,
36.11580276489258,
-102.48417663574219,
-52.63081741333008,
40.2398681640625,
-79.56033325195312,
33.30313491821289,
-65.12141418457031,
35.65961837768555,
63.00653076171875,
76.705322265625,
... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13]/[C:1](=[N:11]/[H:6])/[N:10]([H:5])[O:12][H:4] | [
-0.846235990524292,
0.36219799518585205,
-0.11482899636030197,
1.5077580213546753,
0.8464959859848022,
0.2768380045890808,
2.7414870262145996,
0.024568000808358192,
0.005987000185996294,
-3.789607048034668,
-0.14743199944496155,
0.3336400091648102,
-1.2832820415496826,
-1.7031530141830444,... | [
-284184.46875
] | [
-60.003257751464844,
-63.95177459716797,
73.78771209716797,
-84.11724090576172,
-44.52934646606445,
46.33607864379883,
94.02501678466797,
-47.623878479003906,
31.66620635986328,
70.77082061767578,
-77.3965835571289,
-78.19441986083984,
-46.67340850830078,
89.48771667480469,
-24.041517257... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:12])[N:10]([H:7])[C:3](=[O:13])[N:11]([H:8])[O:14][H:9] | [
-2.3136351108551025,
-1.3007270097732544,
0.07604300230741501,
-1.4878590106964111,
0.0008379999781027436,
-0.05512399971485138,
0.9159740209579468,
0.6999179720878601,
0.03833099827170372,
-2.0144500732421875,
-1.8643549680709839,
1.041267991065979,
-3.3517260551452637,
-0.917194008827209... | [
-284321
] | [
-31.41440773010254,
36.23373794555664,
64.23895263671875,
-36.7058219909668,
16.324975967407227,
10.231091499328613,
-69.2125473022461,
-57.227783203125,
16.041488647460938,
0.7694424986839294,
8.5075044631958,
-46.25520706176758,
31.661481857299805,
-17.10890769958496,
-25.9232368469238... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.