smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[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][H:4] | [
-0.7975959777832031,
1.2797579765319824,
0.4629650115966797,
-0.6076639890670776,
-0.06809800118207932,
-0.05134899914264679,
2.103562116622925,
-0.18075700104236603,
-0.2160239964723587,
0.08852100372314453,
2.292675018310547,
-1.0676900148391724,
-1.771172046661377,
2.0847039222717285,
... | [
-284231.75
] | [
-17.4246826171875,
102.1894760131836,
-93.9085693359375,
-43.65663146972656,
-117.22622680664062,
-38.84173583984375,
41.41266632080078,
-96.26209259033203,
126.90690612792969,
12.553536415100098,
-6.118983745574951,
24.312999725341797,
62.98040771484375,
-75.40235900878906,
21.812738418... |
[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] | [
1.7798899412155151,
-0.09244800359010696,
-0.13030299544334412,
-0.6485810279846191,
-0.26785698533058167,
0.109825998544693,
-2.020514965057373,
-0.9497259855270386,
0.08136100322008133,
2.632317066192627,
1.8373810052871704,
-0.3959760069847107,
0.6205379962921143,
1.4527209997177124,
... | [
-284221.5625
] | [
14.598308563232422,
-65.0374526977539,
25.79522132873535,
-4.825344085693359,
-43.400184631347656,
-53.61587142944336,
-34.78263854980469,
-40.886741638183594,
21.708770751953125,
-82.94210052490234,
-44.916412353515625,
12.55967903137207,
86.30309295654297,
17.388111114501953,
5.6949648... |
[H:4][C:1]([H:5])([H:6])/[N:10]=[C:2](\[C:3](=[O:14])[O:13][H:9])/[N:11]([H:7])[O:12][H:8] | [
-2.5017011165618896,
-0.5154849886894226,
0.266526997089386,
-0.1390179991722107,
-0.5044779777526855,
-0.025533000007271767,
-0.003484999993816018,
0.9490560293197632,
-0.07960899919271469,
-2.61871600151062,
0.3148219883441925,
-0.4475100040435791,
-2.7285590171813965,
-0.147153005003929... | [
-284302.15625
] | [
-50.37270736694336,
10.342917442321777,
-33.155513763427734,
-9.514331817626953,
-21.59325408935547,
-0.5274626612663269,
-0.5996329188346863,
31.7198486328125,
13.712119102478027,
-3.103811740875244,
-2.0409462451934814,
10.208415985107422,
8.982537269592285,
-0.538329541683197,
4.20063... |
[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] | [
1.794631004333496,
-0.7105870246887207,
-0.28351500630378723,
-1.6581599712371826,
-0.8545219898223877,
0.3979789912700653,
-2.092334032058716,
0.41724199056625366,
-0.3282249867916107,
0.495278000831604,
1.1548069715499878,
0.1522420048713684,
2.4505770206451416,
-1.5377800464630127,
-0... | [
-284246.96875
] | [
-18.818967819213867,
-10.541242599487305,
-29.906143188476562,
-6.9774017333984375,
-18.431791305541992,
5.389631271362305,
-8.25600814819336,
8.474493980407715,
-15.653353691101074,
-50.06393814086914,
-12.669737815856934,
-8.539716720581055,
10.64185905456543,
12.597528457641602,
3.523... |
[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] | [
3.0768840312957764,
-0.8730180263519287,
0.11331900209188461,
1.9512829780578613,
0.10755100101232529,
0.01260599959641695,
-1.359807014465332,
-0.22892199456691742,
-0.2925789952278137,
3.7319560050964355,
-0.5130559802055359,
0.8952569961547852,
3.5359549522399902,
-0.874409019947052,
... | [
-284274.28125
] | [
-17.216001510620117,
5.705893516540527,
-4.945405006408691,
-0.19352836906909943,
34.72868728637695,
10.67585277557373,
22.047574996948242,
7.394556045532227,
-16.065826416015625,
8.285340309143066,
5.039106369018555,
-4.84214973449707,
5.641985893249512,
-9.645383834838867,
9.2808055877... |
[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] | [
-1.341446042060852,
-0.9563080072402954,
0.020137999206781387,
-0.2260259985923767,
0.041193000972270966,
0.026045000180602074,
1.1886869668960571,
-0.46312999725341797,
-0.06713800132274628,
-2.7611820697784424,
0.49618300795555115,
0.34793901443481445,
-3.401516914367676,
-0.945632994174... | [
-284322.15625
] | [
-15.460020065307617,
-16.02172088623047,
-5.255992889404297,
3.155360698699951,
1.6475393772125244,
2.7789087295532227,
-1.78847074508667,
-1.3025734424591064,
5.529416084289551,
3.6950457096099854,
-8.543601989746094,
-9.711767196655273,
8.895346641540527,
2.6011528968811035,
-3.5628395... |
[H+:5].[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[O:13]/[C-:1]=[N:10]/[O:12][H:4])[H:9] | [
-1.7475919723510742,
-0.48140600323677063,
-0.32861700654029846,
0.2389650046825409,
-1.2614200115203857,
0.5623930096626282,
2.540405035018921,
0.9784770011901855,
-0.3388490080833435,
-1.4154720306396484,
2.4012529850006104,
0.7006289958953857,
-3.216449022293091,
-0.5828779935836792,
... | [
-284156.96875
] | [
21.878585815429688,
70.31291198730469,
43.29323196411133,
-1.5470908880233765,
62.06400680541992,
-64.26773834228516,
-46.061561584472656,
40.571842193603516,
98.409423828125,
-51.3834228515625,
-63.24349594116211,
-62.87225341796875,
119.77306365966797,
5.807422161102295,
-11.8260002136... |
[H:8]/[C:3]/1=[N:10]/[O:13][C:2]([O:12][C:1]([O:14][N:11]1[H:9])([H:4])[H:5])([H:6])[H:7] | [
-0.755994975566864,
-1.4754279851913452,
-0.07648299634456635,
-1.3763469457626343,
0.6618250012397766,
0.44135698676109314,
1.66389799118042,
0.5631890296936035,
0.09010499715805054,
-1.3512029647827148,
-2.391839027404785,
-0.5956069827079773,
-0.71110600233078,
-1.6511210203170776,
1.... | [
-284185.4375
] | [
-27.680025100708008,
-45.6961669921875,
39.956180572509766,
29.04103660583496,
105.41108703613281,
128.47911071777344,
-92.9281997680664,
47.388771057128906,
11.152064323425293,
51.61085510253906,
53.55141067504883,
17.510448455810547,
14.978076934814453,
-1.7537474632263184,
-46.2172851... |
[H+:7].[H+:8].[H:6]/[C:1](=[N:11]/[N:10]([H:4])[H:5])/[O:12]/[C:2](=[C-:3]\[O:14][H:9])/[O-:13] | [
-1.4152209758758545,
0.9638670086860657,
-0.15943700075149536,
1.0737730264663696,
0.6250159740447998,
-0.09987600147724152,
2.0597939491271973,
-0.5155220031738281,
0.2493239939212799,
-2.9926600456237793,
-1.5556780099868774,
-0.5835040211677551,
-1.1173759698867798,
-1.2392009496688843,... | [
-284185.6875
] | [
-119.28711700439453,
51.88920593261719,
65.94639587402344,
15.271502494812012,
135.00794982910156,
52.72661590576172,
53.47888946533203,
34.74459457397461,
72.58145141601562,
59.026004791259766,
21.854339599609375,
55.74770736694336,
-103.38912200927734,
-4.149108409881592,
9.92620182037... |
[H+:4].[H+:5].[H+:6].[H+:9].[H:8][N-:11][C+:3]([N:10]([H:7])[C+:2]([O-:13])[O:12][C-3:1])[O-:14] | [
-3.0767810344696045,
-0.2302830070257187,
0.12850899994373322,
-0.7201889753341675,
0.15686500072479248,
0.002945000072941184,
1.7481939792633057,
0.005009000189602375,
-0.02933499962091446,
-3.8404970169067383,
-1.1451480388641357,
-0.6850320100784302,
-2.66648006439209,
1.210700988769531... | [
-284178.46875
] | [
-38.72411346435547,
20.04582405090332,
-17.526763916015625,
-69.98443603515625,
-74.48588562011719,
-55.87106704711914,
13.684345245361328,
102.32081604003906,
2.407755136489868,
47.786048889160156,
75.19293212890625,
69.8279037475586,
-48.589759826660156,
-92.77997589111328,
37.19838714... |
[H:9][C:3](=[O:14])[N:11]([C:2]([H:6])([H:7])[C:1](=[O:12])[N:10]([H:4])[H:5])[O:13][H:8] | [
-1.287600040435791,
-0.10493700206279755,
-0.18179400265216827,
-0.2698670029640198,
-0.23622700572013855,
1.0504039525985718,
1.546023964881897,
0.8313940167427063,
-0.04371299967169762,
-2.6922309398651123,
0.241007000207901,
1.3965920209884644,
-3.3149030208587646,
-0.03514600172638893,... | [
-284262.3125
] | [
17.24949073791504,
-30.92550277709961,
85.60346221923828,
-1.9037052392959595,
-65.43486022949219,
-30.99734878540039,
-56.696720123291016,
116.59371185302734,
-62.66094970703125,
4.354576587677002,
-8.647274017333984,
-129.64532470703125,
-118.56487274169922,
-26.519813537597656,
-85.04... |
[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] | [
-1.9967080354690552,
-1.3305829763412476,
-0.45837000012397766,
0.22879299521446228,
-0.4281960129737854,
0.7590129971504211,
1.4405460357666016,
-0.21390900015830994,
-0.09665700048208237,
-2.4964559078216553,
-2.1357269287109375,
0.30544400215148926,
-2.7168900966644287,
-0.7609500288963... | [
-284241.65625
] | [
-18.468534469604492,
-66.8227767944336,
16.915573120117188,
3.935546636581421,
-94.71820831298828,
45.650917053222656,
182.37594604492188,
-115.19277954101562,
49.819740295410156,
18.780242919921875,
59.976356506347656,
-30.597999572753906,
18.4989013671875,
-23.125211715698242,
29.62519... |
[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] | [
2.549025058746338,
-0.5215970277786255,
0.1307860016822815,
-0.34478500485420227,
1.568282961845398,
-0.08893600106239319,
-1.1145739555358887,
-1.3432739973068237,
0.17447100579738617,
2.764730930328369,
-0.5306529998779297,
-0.908236026763916,
3.0149729251861572,
-1.0711499452590942,
0... | [
-284246.1875
] | [
-82.16192626953125,
60.199283599853516,
-11.093520164489746,
54.11139678955078,
40.604251861572266,
-3.0952870845794678,
64.39905548095703,
-54.41422653198242,
0.5923424959182739,
8.979194641113281,
-5.224752426147461,
-18.935409545898438,
31.0623779296875,
-25.98907470703125,
32.9045219... |
[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] | [
1.212730050086975,
0.39159101247787476,
0.07095500081777573,
-0.048337001353502274,
-0.423101007938385,
0.6833670139312744,
-1.298827052116394,
0.06176000088453293,
-0.08166699856519699,
2.3535521030426025,
-1.3293490409851074,
0.10506699979305267,
3.041707992553711,
0.2148970067501068,
... | [
-284288.65625
] | [
10.279045104980469,
37.44512939453125,
-28.047821044921875,
12.81767463684082,
81.4167251586914,
-111.26908874511719,
19.88772964477539,
20.672822952270508,
70.65492248535156,
1.2339333295822144,
-40.32560729980469,
4.259134769439697,
3.8833422660827637,
-24.76249885559082,
4.44967603683... |
[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] | [
3.0724520683288574,
-0.4852350056171417,
0.1780419945716858,
1.7524609565734863,
0.22039300203323364,
-0.027148999273777008,
-1.4368950128555298,
-0.8910239934921265,
-0.0372450016438961,
3.138016939163208,
-0.9979389905929565,
1.1291420459747314,
3.307976007461548,
-1.2255560159683228,
... | [
-284279.1875
] | [
29.229705810546875,
12.185964584350586,
-15.289443016052246,
32.52949142456055,
-3.478329658508301,
-6.506877422332764,
6.727016925811768,
-62.3860969543457,
-28.30644416809082,
-4.842250347137451,
-2.8858377933502197,
4.800637722015381,
-8.506296157836914,
12.038342475891113,
11.3111772... |
[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] | [
0.5695689916610718,
-0.13826100528240204,
1.0906569957733154,
1.5455180406570435,
-0.0701180025935173,
-0.09666399657726288,
-1.493759036064148,
-0.9286609888076782,
0.0037400000728666782,
-1.4178119897842407,
1.8726179599761963,
0.9713910222053528,
0.6441370248794556,
-1.1059859991073608,... | [
-284319.875
] | [
-5.907690525054932,
1.8082964420318604,
-10.57749080657959,
16.930343627929688,
-9.961549758911133,
-19.425437927246094,
15.9085693359375,
-14.215093612670898,
13.284317970275879,
7.078131198883057,
-11.667173385620117,
-15.258090019226074,
9.445035934448242,
-7.822489261627197,
5.641716... |
[H+:7].[H:8]/[C:3](=[N:11]/[O:14][H:9])/[O-:13].[H:5][C:1]([H:6])([C:2]#[N:10])[O:12][H:4] | [
2.2976770401000977,
0.5878779888153076,
0.34855398535728455,
2.072938919067383,
-0.8809109926223755,
0.026907000690698624,
-1.4235399961471558,
-0.8322820067405701,
-0.1461690068244934,
0.797340989112854,
1.5670100450515747,
-0.23375999927520752,
3.3570899963378906,
0.8797230124473572,
0... | [
-284198.53125
] | [
42.88594436645508,
-20.59272575378418,
64.4371109008789,
77.83417510986328,
-42.05982971191406,
59.29683303833008,
9.632853507995605,
12.4385347366333,
-8.136555671691895,
-98.49964904785156,
6.236255168914795,
25.08257293701172,
-11.701435089111328,
-7.538605690002441,
-22.7358322143554... |
[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] | [
-1.58816397190094,
-1.632773995399475,
-0.41423699259757996,
0.20469999313354492,
-0.41947001218795776,
0.8772940039634705,
1.4594670534133911,
-0.12615099549293518,
0.03602299839258194,
-1.8236249685287476,
-2.3305399417877197,
0.4082370102405548,
-2.496915102005005,
-1.436126947402954,
... | [
-284314.28125
] | [
2.862272024154663,
-14.818842887878418,
4.628594875335693,
22.602527618408203,
-12.76920223236084,
-4.070591449737549,
-10.286602973937988,
34.7722053527832,
-9.200727462768555,
1.7458795309066772,
6.547905921936035,
-6.9437479972839355,
2.2688846588134766,
7.050332069396973,
4.068910121... |
[H:8][C:3](=[C:2]([H:7])[N:11]([C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[O:14][H:6])[H:9] | [
0.45719900727272034,
-0.21792300045490265,
0.12110699713230133,
-1.9904919862747192,
0.12744300067424774,
-0.07844100147485733,
-2.402906894683838,
-1.159371018409729,
-0.12562699615955353,
2.330801010131836,
-1.3347749710083008,
0.12542299926280975,
1.7083909511566162,
1.1666259765625,
... | [
-284274.78125
] | [
-17.867919921875,
-3.2531542778015137,
5.615009784698486,
-18.43954849243164,
-40.569034576416016,
8.922100067138672,
3.62915301322937,
3.430612325668335,
-15.195308685302734,
14.188498497009277,
54.456329345703125,
-23.085010528564453,
-6.430449962615967,
15.285614967346191,
-1.65210008... |
[H:6]/[C:1](=[N:11]/[N:10]([H:4])[H:5])/[O:12][C:2](=[O:13])[C:3]([H:7])([H:8])[O:14][H:9] | [
1.2994509935379028,
0.8211230039596558,
-0.1778160035610199,
-0.9525989890098572,
0.5800560116767883,
0.09151700139045715,
-2.176837921142578,
-0.23249900341033936,
-0.04046899825334549,
3.5233850479125977,
-1.2588460445404053,
0.09886199980974197,
1.9777660369873047,
-1.3722920417785645,
... | [
-284294.90625
] | [
11.209216117858887,
7.102965831756592,
-3.241325616836548,
-19.99927520751953,
-36.450660705566406,
2.1554183959960938,
-34.179222106933594,
10.919124603271484,
-17.925752639770508,
-72.45965576171875,
-3.4474520683288574,
5.697274684906006,
36.79262924194336,
28.310693740844727,
-91.714... |
[H:9][C:3](=[O:14])[C@:2]([H:7])([C:1](=[N:11][O:12][H:6])[N:10]([H:4])[H:5])[O:13][H:8] | [
-0.7985090017318726,
0.6160060167312622,
-0.0039969999343156815,
0.4340049922466278,
0.10451000183820724,
0.6901559829711914,
0.8701120018959045,
-1.0869090557098389,
-0.1825920045375824,
-1.5875439643859863,
2.28498911857605,
-0.9172559976577759,
0.2619439959526062,
2.4272639751434326,
... | [
-284258.0625
] | [
-32.26129150390625,
-12.93896198272705,
-51.43354415893555,
32.72481918334961,
-12.066217422485352,
-0.9064380526542664,
102.7746810913086,
-43.22414016723633,
-71.97151184082031,
12.892011642456055,
-9.432479858398438,
1.6392552852630615,
-95.39248657226562,
-59.40113830566406,
6.824921... |
[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] | [
1.4711469411849976,
-0.42753899097442627,
-0.2295529991388321,
-0.6422550082206726,
0.7321119904518127,
0.21674899756908417,
-2.1188158988952637,
0.029704000800848007,
0.4923900067806244,
3.0483310222625732,
0.8428999781608582,
0.36237698793411255,
1.392022967338562,
1.386476993560791,
-... | [
-284250.375
] | [
-15.803420066833496,
-120.54779815673828,
153.02381896972656,
-11.897385597229004,
1.1256619691848755,
0.2611865699291229,
33.97246170043945,
9.438708305358887,
-11.98272705078125,
-84.46126556396484,
-4.543974876403809,
-94.76322937011719,
80.85071563720703,
-27.30710792541504,
36.22377... |
[H+:4].[H:7][C:3]([H:8])([C:2](=[O:13])[N:11]([H:6])/[C:1](=[N:10]\[H:5])/[O-:12])[O:14][H:9] | [
-1.6864349842071533,
-0.43462198972702026,
-0.09822200238704681,
0.6339849829673767,
0.6549869775772095,
0.013875000178813934,
2.1659979820251465,
0.1528320014476776,
-0.20680299401283264,
-3.0693180561065674,
1.0205299854278564,
0.863552987575531,
-1.2920089960098267,
1.58748197555542,
... | [
-284276.8125
] | [
-5.944967746734619,
-6.177062511444092,
45.404502868652344,
73.45862579345703,
16.333240509033203,
12.106217384338379,
32.22493362426758,
-6.288342475891113,
11.77120590209961,
73.71430969238281,
-9.654759407043457,
-101.5666732788086,
-58.06544494628906,
-41.398040771484375,
-22.3972606... |
[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] | [
-0.24975499510765076,
-0.4132640063762665,
0.8772220015525818,
-1.5319859981536865,
-0.33038198947906494,
-0.05748999863862991,
2.088366985321045,
-0.22762399911880493,
-0.15701299905776978,
0.5407050251960754,
2.130297899246216,
-1.160207986831665,
1.5142769813537598,
2.498603105545044,
... | [
-284293.46875
] | [
33.70372009277344,
-0.5311019420623779,
-32.341957092285156,
90.80767059326172,
30.2847843170166,
84.04713439941406,
-4.872355937957764,
-44.96717834472656,
-3.415083885192871,
16.791051864624023,
-49.13733673095703,
78.3676528930664,
-43.794891357421875,
-49.36418914794922,
-5.619992256... |
[H:9][C:3](=[O:14])[C@:2]([H:7])([C:1](=[N:11][O:12][H:6])[N:10]([H:4])[H:5])[O:13][H:8] | [
-0.7653579711914062,
0.48678699135780334,
-0.09199299663305283,
0.5667099952697754,
0.18033500015735626,
0.7188310027122498,
1.1613240242004395,
-1.2090439796447754,
0.1356939971446991,
-1.8718149662017822,
1.807142972946167,
-1.1862119436264038,
-0.5363609790802002,
2.598565101623535,
0... | [
-284222.5
] | [
4.064932823181152,
30.48243522644043,
20.803190231323242,
-40.31858444213867,
-2.226834297180176,
31.804065704345703,
65.50841522216797,
52.96788024902344,
-155.9966278076172,
67.35047149658203,
10.560382843017578,
49.977481842041016,
-34.96845245361328,
-62.139739990234375,
-55.00799179... |
[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][H:4] | [
1.8313369750976562,
-0.17829200625419617,
0.4744729995727539,
0.30679500102996826,
-0.2827579975128174,
0.7826169729232788,
-1.9650739431381226,
0.3899669945240021,
-0.28245100378990173,
2.1715710163116455,
1.0923680067062378,
-1.1339950561523438,
2.2931580543518066,
0.703495979309082,
1... | [
-284203.03125
] | [
114.84688568115234,
-35.146141052246094,
74.31084442138672,
14.449456214904785,
31.187673568725586,
-41.79301452636719,
89.35166931152344,
-35.69583511352539,
45.53546905517578,
-10.747278213500977,
-121.20726776123047,
24.796432495117188,
-33.62443542480469,
-33.91534423828125,
-29.9827... |
[H+:6].[H:4][C-:1]([H:5])[O:12][C:2](=[O:13])[N:10]([H:7])[C:3](=[O:14])[N:11]([H:8])[H:9] | [
2.662468910217285,
-0.820688009262085,
0.3357990086078644,
0.8706550002098083,
0.6453350186347961,
-0.23080000281333923,
-1.5532200336456299,
-0.2912229895591736,
-0.20402400195598602,
3.227843999862671,
-1.3712990283966064,
-0.6956480145454407,
2.8499510288238525,
0.06473200023174286,
1... | [
-284267.1875
] | [
10.114171981811523,
-76.29155731201172,
54.286869049072266,
-106.5223159790039,
-137.64694213867188,
65.78810119628906,
-67.0220947265625,
49.65337371826172,
107.69654846191406,
-25.165536880493164,
61.10029983520508,
78.50493621826172,
17.223405838012695,
-35.686397552490234,
-69.014701... |
[H+:4].[H:5][C-:1]([H:6])[N:10](/[C:2](=[N:11]\[H:8])/[O:13][C:3](=[O:14])[H:9])[O:12][H:7] | [
-2.3646209239959717,
-0.5358999967575073,
0.026166999712586403,
-0.2661539912223816,
0.8047360181808472,
-0.059397999197244644,
2.1233038902282715,
0.23020899295806885,
0.01944500021636486,
-3.1093180179595947,
0.513496994972229,
-0.48083600401878357,
-2.270490884780884,
-0.305528998374938... | [
-284206.15625
] | [
-64.75682830810547,
10.198700904846191,
95.65144348144531,
-41.79913330078125,
46.1400146484375,
5.315772533416748,
-90.58063507080078,
-54.32017135620117,
7.216376781463623,
57.580299377441406,
-85.36772918701172,
22.295419692993164,
-60.121620178222656,
-15.609048843383789,
-69.6493453... |
[H+:9].[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] | [
1.5189510583877563,
-0.5014770030975342,
-0.15586499869823456,
-0.6791419982910156,
0.7902439832687378,
-0.08254099637269974,
-2.2300820350646973,
0.1629589945077896,
0.3573020100593567,
3.2471179962158203,
0.4934450089931488,
-0.31038698554039,
1.936087965965271,
1.7603449821472168,
0.1... | [
-284234.4375
] | [
-73.85480499267578,
38.70208740234375,
72.40020751953125,
-51.77354431152344,
-84.66551208496094,
13.565347671508789,
63.335845947265625,
-2.7205259799957275,
-70.52806854248047,
-77.1740493774414,
48.09922409057617,
16.5318546295166,
-7.103385925292969,
-43.26874542236328,
-9.0571708679... |
[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] | [
1.2649869918823242,
2.0282020568847656,
0.12748099863529205,
0.9734990000724792,
0.48199498653411865,
-0.14850999414920807,
-2.220776081085205,
-0.5531780123710632,
-0.15631599724292755,
1.6216349601745605,
2.249337911605835,
1.0947730541229248,
0.570559024810791,
2.705293893814087,
-0.2... | [
-284216.40625
] | [
156.3722381591797,
-78.6224365234375,
-64.02941131591797,
-67.31932067871094,
109.0459213256836,
40.30179214477539,
-11.739167213439941,
117.2092514038086,
50.59694290161133,
-13.466248512268066,
-3.419553279876709,
37.07040023803711,
-14.093742370605469,
14.968989372253418,
-16.88659858... |
[H:6][C:1](=[N:11][N:10]([H:4])[H:5])[O:12][C:2](=[O:13])[C:3]([H:7])([H:8])[O:14][H:9] | [
1.0738860368728638,
0.7977319955825806,
-0.3000980019569397,
-1.1312140226364136,
0.574504017829895,
0.1418060064315796,
-2.1486780643463135,
-0.4609450101852417,
-0.01218700036406517,
3.3874049186706543,
-0.7899460196495056,
0.8471850156784058,
1.9217690229415894,
-1.2816359996795654,
0... | [
-284248.8125
] | [
26.584489822387695,
12.211750030517578,
62.615047454833984,
-7.6790771484375,
-13.063404083251953,
1.4238413572311401,
-81.94066619873047,
-19.283401489257812,
70.79017639160156,
5.83892822265625,
12.958847999572754,
-22.08515739440918,
-4.910132884979248,
-3.129991292953491,
-11.1290864... |
[H+:4].[H:5][C:1]#[N:10].[H:9][C:3](=[O:14])[N:11]([H:8])[O:13][C:2]([H:6])([H:7])[O-:12] | [
-2.2508111000061035,
-1.4282050132751465,
0.07529500126838684,
-0.46613800525665283,
1.6498199701309204,
-0.1789799928665161,
1.345945954322815,
-0.8723819851875305,
0.36299800872802734,
-1.8103649616241455,
-2.2642788887023926,
1.2950090169906616,
-2.769260883331299,
-2.184119939804077,
... | [
-284129.90625
] | [
-6.875242233276367,
-3.4789297580718994,
-77.98290252685547,
-5.476349353790283,
23.489665985107422,
119.12818908691406,
38.90278625488281,
-34.793209075927734,
-112.11390686035156,
-25.396089553833008,
76.68775939941406,
-84.33015441894531,
24.498456954956055,
48.09092712402344,
65.3420... |
[H+:5].[H:7][C@:2](/[C:1](=[N:10]/[H:4])/[N-:11][H:6])([C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
1.0382440090179443,
0.449506014585495,
-0.08371700346469879,
-0.03275499865412712,
-0.21082499623298645,
0.7912579774856567,
-1.2471050024032593,
-0.025165999308228493,
-0.16843800246715546,
2.592571973800659,
-0.2883619964122772,
-1.6020419597625732,
1.9666789770126343,
-1.359671950340271... | [
-284262.65625
] | [
59.1569938659668,
18.510740280151367,
6.702910423278809,
15.654013633728027,
-127.83488464355469,
-39.87229919433594,
2.6161904335021973,
-25.820812225341797,
7.12009859085083,
-25.81052589416504,
-2.989919662475586,
53.123863220214844,
0.3977990746498108,
62.47184371948242,
-98.60381317... |
[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] | [
-2.6960020065307617,
0.014193999581038952,
-0.48213499784469604,
0.545960009098053,
-0.643060028553009,
0.2111469954252243,
2.6378378868103027,
0.5505120158195496,
-0.04916999861598015,
-1.6800249814987183,
1.5871020555496216,
0.25689199566841125,
-3.5412919521331787,
-0.5847780108451843,
... | [
-284231.3125
] | [
20.13546371459961,
74.13562774658203,
56.76361846923828,
16.134658813476562,
-12.482060432434082,
-13.238619804382324,
72.61084747314453,
-21.7957763671875,
-31.2213134765625,
-32.972816467285156,
-25.819637298583984,
-18.766223907470703,
-39.458473205566406,
17.3096981048584,
-27.045007... |
[H:8]/[C:3]/1=[N:10]/[O:13][C:2]([O:12][C:1]([O:14][N:11]1[H:9])([H:4])[H:5])([H:6])[H:7] | [
-1.429432988166809,
-0.7456210255622864,
0.1835000067949295,
-0.3482719957828522,
1.3343770503997803,
0.3389210104942322,
1.6194020509719849,
-0.4648520052433014,
0.30142998695373535,
-2.4160099029541016,
-1.3166650533676147,
-0.18502399325370789,
-1.2651489973068237,
-1.1178820133209229,
... | [
-284188.59375
] | [
-118.44242095947266,
-19.31613540649414,
-24.844396591186523,
-142.73094177246094,
15.523531913757324,
171.6977081298828,
52.536861419677734,
49.6413459777832,
15.201567649841309,
39.641788482666016,
38.67096710205078,
14.323281288146973,
7.088629245758057,
4.592451095581055,
-20.1567649... |
[H:5][C:2]1([C:3]([O:14][N:11]([C:1](=[O:12])[N:10]([O:13]1)[H:4])[H:9])([H:7])[H:8])[H:6] | [
-1.4317419528961182,
-0.022531000897288322,
-0.05334699898958206,
1.620169997215271,
0.8290730118751526,
-0.20092900097370148,
1.9374619722366333,
-0.7511320114135742,
0.07488100230693817,
-1.2855030298233032,
2.1027050018310547,
-0.2919729948043823,
2.310115098953247,
1.6428430080413818,
... | [
-284235.71875
] | [
118.94579315185547,
28.368427276611328,
18.823957443237305,
59.33359909057617,
-5.654216289520264,
143.1173858642578,
0.10028251260519028,
65.13139343261719,
-18.322328567504883,
43.39715576171875,
-51.39207458496094,
11.70069408416748,
-2.9836466312408447,
-44.61327362060547,
-15.245057... |
[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] | [
-1.5505050420761108,
-0.25791600346565247,
0.047106001526117325,
-0.8806210160255432,
1.2161129713058472,
-0.3590930104255676,
1.9913020133972168,
-0.3968139886856079,
0.4999859929084778,
-0.04183899983763695,
-1.0698020458221436,
-0.7344689965248108,
-1.3615520000457764,
2.053045034408569... | [
-284322.75
] | [
38.34934616088867,
29.037776947021484,
-12.825230598449707,
-88.0154800415039,
-17.781583786010742,
8.847967147827148,
-9.132781028747559,
-18.992767333984375,
-72.76847839355469,
7.30586576461792,
-11.283344268798828,
6.007572174072266,
24.456663131713867,
-40.44435119628906,
-14.145564... |
[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] | [
-2.325623035430908,
-0.47333401441574097,
0.46821799874305725,
0.27293598651885986,
0.8983010053634644,
0.10699599981307983,
1.4463609457015991,
-1.06495201587677,
0.33811500668525696,
-3.0148210525512695,
-1.3081790208816528,
0.4241679906845093,
-1.8055460453033447,
-0.4269770085811615,
... | [
-284294.71875
] | [
-4.593913555145264,
34.7304573059082,
20.565488815307617,
-8.273910522460938,
-15.027132987976074,
7.309321403503418,
0.37235018610954285,
-27.522624969482422,
-32.507015228271484,
1.0078707933425903,
-3.3117799758911133,
-0.16486944258213043,
-12.706250190734863,
-3.774413824081421,
-32... |
[H+:8].[H:9][C:3](=[O:14])[N:11]([C:2]([H:6])([H:7])[C:1](=[O:12])[N:10]([H:4])[H:5])[O-:13] | [
-1.6607979536056519,
-0.217848002910614,
0.10279300063848495,
-0.37991800904273987,
0.6130859851837158,
0.5237950086593628,
1.3699109554290771,
-0.8343889713287354,
-0.03101300075650215,
-3.673535108566284,
0.08647599816322327,
-0.5253310203552246,
-2.747288942337036,
1.4925140142440796,
... | [
-284250.15625
] | [
54.52452087402344,
2.6750760078430176,
-7.139939785003662,
24.114761352539062,
54.47875213623047,
29.594375610351562,
57.05247497558594,
-21.285112380981445,
-25.616212844848633,
75.6864013671875,
26.182106018066406,
63.36957931518555,
5.267099380493164,
-6.799966335296631,
8.08332729339... |
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[O:13][N:10]([H:7])[C:2](=[O:12])[C:1]([H:4])([H:5])[H:6] | [
2.2184460163116455,
0.8651940226554871,
-0.05677900090813637,
1.167667031288147,
-0.3317070007324219,
-0.05619499832391739,
-1.3910280466079712,
-0.6717119812965393,
-0.2528580129146576,
3.0761539936065674,
0.7794399857521057,
-0.8626289963722229,
1.5759940147399902,
1.845100998878479,
-... | [
-284249
] | [
-27.89476203918457,
26.84394073486328,
-43.254520416259766,
53.82286071777344,
50.60755157470703,
-14.921830177307129,
-35.931640625,
-44.9141731262207,
-1.318376898765564,
-41.93454360961914,
-1.1822078227996826,
45.796104431152344,
30.544906616210938,
-50.915061950683594,
3.24298334121... |
[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] | [
2.2088639736175537,
-0.5630120038986206,
-0.18650700151920319,
-1.181771993637085,
-0.41043901443481445,
0.0029329999815672636,
-0.06398999691009521,
1.651458978652954,
0.2689740061759949,
1.6905570030212402,
0.0956989973783493,
-0.9225640296936035,
2.9893341064453125,
-1.5390499830245972,... | [
-284258.03125
] | [
19.999267578125,
1.0574321746826172,
54.81879425048828,
65.54817962646484,
1.713855266571045,
-1.916750431060791,
41.91459274291992,
73.994140625,
-67.38560485839844,
41.293148040771484,
-17.587339401245117,
-4.75730037689209,
-53.03453063964844,
74.96559143066406,
16.090734481811523,
... |
[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] | [
0.9507039785385132,
1.8979820013046265,
0.04597200080752373,
0.9463139772415161,
0.32697999477386475,
0.004021000117063522,
-2.5892701148986816,
-0.002220999915152788,
-0.10840599983930588,
-0.12084999680519104,
2.1869969367980957,
-0.5644180178642273,
0.5399720072746277,
2.098587989807129... | [
-284218.625
] | [
-160.3452606201172,
-77.90323638916016,
-32.08287048339844,
-0.27355706691741943,
140.36508178710938,
-13.19534969329834,
-2.9276463985443115,
75.80555725097656,
-19.792335510253906,
86.39014434814453,
-6.462226390838623,
20.6740779876709,
-10.129571914672852,
15.66970157623291,
53.39759... |
[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] | [
-2.921107053756714,
-0.2787500023841858,
-0.14695000648498535,
-0.6595960259437561,
0.020479999482631683,
0.2551240026950836,
1.6350200176239014,
0.10259699821472168,
-0.10214699804782867,
-2.990217924118042,
-0.6254969835281372,
0.9377650022506714,
-3.0097389221191406,
0.9627050161361694,... | [
-284308
] | [
-19.957427978515625,
75.5290298461914,
9.739240646362305,
-75.69066619873047,
72.85704803466797,
7.540782928466797,
-14.466493606567383,
14.312705039978027,
-54.03036117553711,
-3.155507802963257,
13.889792442321777,
-33.36570358276367,
-22.99403953552246,
-77.8272705078125,
14.264626502... |
[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] | [
2.785041093826294,
-0.09280399978160858,
0.4061630070209503,
-0.0397379994392395,
1.274433970451355,
-0.1708739995956421,
-0.3732590079307556,
-1.2071419954299927,
0.08742500096559525,
2.938220977783203,
1.0386580228805542,
0.6909710168838501,
3.4897971153259277,
-0.4930590093135834,
-0.... | [
-284213.0625
] | [
-131.1824951171875,
54.581642150878906,
79.87228393554688,
34.27531051635742,
3.571580410003662,
-54.96355056762695,
47.18952178955078,
-51.48469924926758,
41.074283599853516,
-5.274540424346924,
-45.437469482421875,
-28.052087783813477,
51.11519241333008,
-28.141748428344727,
-2.1811778... |
[H+:5].[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[O:13]/[C:1](=[N:10]/[H:4])/[O-:12])[H:9] | [
-1.7568739652633667,
-0.2017049938440323,
0.161871999502182,
0.2828350067138672,
1.1183209419250488,
0.47392499446868896,
3.2201900482177734,
-0.7718920111656189,
-0.21826300024986267,
-3.032917022705078,
-1.322111964225769,
-1.005115032196045,
-1.856173038482666,
-0.5333560109138489,
-1... | [
-284266.40625
] | [
-31.92777442932129,
19.980558395385742,
-60.55626678466797,
33.86918640136719,
-51.2468147277832,
-59.02915954589844,
17.007688522338867,
7.284451007843018,
33.65167236328125,
-13.167935371398926,
19.533950805664062,
26.14244270324707,
-86.49461364746094,
37.24597930908203,
61.5734443664... |
[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] | [
3.3150460720062256,
-0.18012399971485138,
0.3250289857387543,
0.9708600044250488,
0.15649199485778809,
-0.14026400446891785,
-1.335299015045166,
0.23417000472545624,
-0.049915000796318054,
3.5196900367736816,
0.47404900193214417,
-0.4998050034046173,
3.093395948410034,
0.325529009103775,
... | [
-284267.4375
] | [
-117.81938934326172,
78.48222351074219,
42.661041259765625,
37.6444206237793,
-43.13787841796875,
-19.07318687438965,
85.64170837402344,
43.04289627075195,
42.03083038330078,
16.33026695251465,
24.775102615356445,
8.886418342590332,
24.74170684814453,
-27.63624382019043,
-81.487609863281... |
[H+:6].[H+:7].[H+:9].[H:4][C-:1]([H:5])[O:12]/[N:10]=[C:2](/[N-:11][H:8])\[O:13][C-:3]=[O:14] | [
2.800028085708618,
-0.3856180012226105,
-0.30417901277542114,
-0.25211700797080994,
0.781745970249176,
-0.09896799921989441,
-1.790673017501831,
-0.9606410264968872,
-0.29904401302337646,
3.3435840606689453,
-1.5059759616851807,
-0.31597399711608887,
3.1556599140167236,
0.09580300003290176... | [
-284155.1875
] | [
68.23133087158203,
4.9833784103393555,
15.829492568969727,
-109.59288024902344,
108.39769744873047,
-34.17763137817383,
-7.557233810424805,
13.387805938720703,
-51.836822509765625,
-33.36330032348633,
75.53369140625,
11.714683532714844,
-56.94258117675781,
-31.68671226501465,
73.46611022... |
[H:8][C:3](=[C:2]([H:7])[N:11]([C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[O:14][H:6])[H:9] | [
-0.7219700217247009,
0.7604659795761108,
0.11717099696397781,
1.714419960975647,
0.4772079885005951,
-0.21077999472618103,
2.802220106124878,
-0.2896000146865845,
-0.24287299811840057,
-1.7381540536880493,
-1.7761609554290771,
0.027195999398827553,
-2.6904609203338623,
0.5422040224075317,
... | [
-284273.84375
] | [
68.51402282714844,
24.61513900756836,
-20.568273544311523,
16.10112762451172,
-6.148186683654785,
9.078216552734375,
-29.195301055908203,
-27.5737361907959,
-0.9567346572875977,
3.068417549133301,
-19.69947624206543,
-4.326292514801025,
1.6104612350463867,
0.9716333150863647,
-3.75863051... |
[H+:9].[H:8][C-:3]1[C:2]([O:13][N:11](/[C:1](=[N:10]/[O:12][H:4])/[O:14]1)[H:5])([H:6])[H:7] | [
-0.6399779915809631,
-0.3788430094718933,
0.05339900031685829,
2.1351449489593506,
0.27905699610710144,
-0.30236300826072693,
1.0432029962539673,
1.3175569772720337,
0.1935179978609085,
-2.337148904800415,
1.3328629732131958,
0.24418899416923523,
0.3679780066013336,
-2.368788003921509,
-... | [
-284162.5
] | [
58.53993606567383,
115.79149627685547,
-11.94753360748291,
9.99593734741211,
35.780025482177734,
-10.730010032653809,
11.188505172729492,
-37.66933059692383,
137.83377075195312,
-33.48209762573242,
-103.20384979248047,
-44.867828369140625,
-29.38597297668457,
115.86365509033203,
8.821508... |
[H:8]/[C:2](=[N:11]/[O:13][C:3](=[O:14])[H:9])/[N:10]([C:1]([H:4])([H:5])[H:6])[O:12][H:7] | [
-3.009917974472046,
-0.24041299521923065,
-0.02240700088441372,
-0.6904159784317017,
-0.9907559752464294,
-0.036035001277923584,
2.424962043762207,
0.44595101475715637,
-0.207614004611969,
-3.31235408782959,
-1.1006280183792114,
-0.651997983455658,
-3.5082409381866455,
0.6411179900169373,
... | [
-284271.46875
] | [
3.2984395027160645,
-0.18753878772258759,
-11.315773963928223,
25.89478874206543,
24.907329559326172,
15.251421928405762,
-5.776109218597412,
6.248599529266357,
3.965308427810669,
7.524982929229736,
9.568920135498047,
9.675954818725586,
-5.107729434967041,
-1.315043568611145,
2.555513143... |
[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] | [
-1.726593017578125,
-1.5952520370483398,
-0.29758399724960327,
0.1304759979248047,
-0.2648189961910248,
0.8177449703216553,
1.468616008758545,
-0.1739570051431656,
0.12016099691390991,
-1.9688539505004883,
-2.130795955657959,
0.6422989964485168,
-2.6661570072174072,
-1.3935259580612183,
... | [
-284294.875
] | [
-42.91258239746094,
-27.494665145874023,
-16.685571670532227,
6.342414855957031,
-104.03275299072266,
35.92686462402344,
49.90911865234375,
-36.41710662841797,
-62.52629470825195,
-3.4376442432403564,
10.978248596191406,
-8.312326431274414,
21.0484676361084,
4.892313480377197,
23.4492778... |
[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][H:4] | [
-2.0140490531921387,
-0.021422000601887703,
0.4813219904899597,
-0.4420199990272522,
-0.018509000539779663,
0.556128978729248,
2.028225898742676,
-0.12565499544143677,
-0.2464040070772171,
-1.663025975227356,
-0.25738999247550964,
-1.4660489559173584,
-2.1184449195861816,
-1.10411500930786... | [
-284226.21875
] | [
43.01009750366211,
-26.66006851196289,
54.3546028137207,
-3.2450835704803467,
68.18403625488281,
32.33167266845703,
124.0452880859375,
32.21687316894531,
-48.81394577026367,
-76.97953796386719,
26.661989212036133,
58.66764450073242,
-15.876411437988281,
49.099613189697266,
-19.3496208190... |
[H+:9].[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:5] | [
2.8611741065979004,
-1.0746029615402222,
0.05919399857521057,
0.5222920179367065,
1.126134991645813,
-0.37572601437568665,
-2.5148799419403076,
-0.02552499994635582,
0.3176429867744446,
3.1052350997924805,
-2.202073097229004,
0.403439998626709,
3.7436161041259766,
-0.22349600493907928,
0... | [
-284164.09375
] | [
-26.613367080688477,
12.99009895324707,
56.23280334472656,
-80.81735229492188,
46.701759338378906,
-87.00420379638672,
26.989049911499023,
-68.71581268310547,
-106.35131072998047,
-18.848562240600586,
65.1603012084961,
-24.2454833984375,
-50.78925323486328,
-58.53097152709961,
-13.451788... |
[H+:5].[H:4][C:1]#[N:10].[H:9][C:3](=[O:14])[N:11]([H:8])[O:13][C:2]([H:6])([H:7])[O-:12] | [
2.812201976776123,
1.3313560485839844,
0.33158600330352783,
0.667855978012085,
-1.1630510091781616,
-0.4232639968395233,
-2.633579969406128,
0.06693600118160248,
0.32612401247024536,
3.0569610595703125,
2.4079749584198,
-0.23383300006389618,
3.40173602104187,
1.20237398147583,
1.73797500... | [
-284120.25
] | [
-3.2996761798858643,
-8.831214904785156,
-106.21324920654297,
0.6560899019241333,
-66.73900604248047,
114.00784301757812,
-24.789714813232422,
128.01324462890625,
-99.8752670288086,
-9.703245162963867,
-66.78303527832031,
42.360435485839844,
-55.24427032470703,
-2.0618107318878174,
-107.... |
[H:5][C:1](=[N:10][O:12][H:4])[N:11]([H:6])[C:2]([H:7])([H:8])[C:3](=[O:14])[O:13][H:9] | [
-1.1690280437469482,
-0.7213910222053528,
-0.4603370130062103,
0.9816340208053589,
-0.9705730080604553,
0.33980101346969604,
1.83673894405365,
0.22888599336147308,
-0.0174189992249012,
-3.487004041671753,
0.998898983001709,
0.15372499823570251,
-0.6857889890670776,
-1.1130549907684326,
-... | [
-284310.09375
] | [
-57.45183563232422,
23.61968994140625,
-53.97355651855469,
-9.280582427978516,
-29.5609130859375,
-24.475440979003906,
-81.92645263671875,
-55.88915252685547,
17.449546813964844,
-18.639415740966797,
8.302865982055664,
-1.0822585821151733,
-10.434602737426758,
-15.96915340423584,
-6.6764... |
[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] | [
-2.329063892364502,
-0.23435500264167786,
0.14860999584197998,
1.0046329498291016,
-0.9882019758224487,
0.32841598987579346,
2.3285601139068604,
0.7692909836769104,
0.09624399989843369,
-3.4026379585266113,
1.3835309743881226,
-0.13360700011253357,
-2.353137969970703,
-1.3790500164031982,
... | [
-284233.59375
] | [
-49.007747650146484,
32.90308380126953,
-6.173679828643799,
-42.770389556884766,
-62.78494644165039,
49.57749938964844,
-40.498287200927734,
43.22103500366211,
-40.76512908935547,
9.724023818969727,
18.416139602661133,
-1.9079042673110962,
1.2350562810897827,
46.510780334472656,
-1.19823... |
[H+:4].[H+:9].[H:7]/[C:2](=[N:10]\[O:13]/[C:3](=[N:11]/[O-:14])/[H:8])/[C:1]([H:5])([H:6])[O-:12] | [
-3.1092638969421387,
-0.38178500533103943,
0.11533000320196152,
-1.6126049757003784,
-0.822238028049469,
-0.07851599901914597,
1.6044340133666992,
0.28349900245666504,
-0.09499499946832657,
-3.042546033859253,
1.5382399559020996,
1.1171540021896362,
-3.5566680431365967,
-0.9265369772911072... | [
-284136.5
] | [
60.507415771484375,
48.10140609741211,
73.88123321533203,
22.691162109375,
145.35870361328125,
29.957551956176758,
38.14653778076172,
11.473435401916504,
8.648305892944336,
-36.37974166870117,
-33.687110900878906,
-129.16807556152344,
-57.491146087646484,
-47.02309799194336,
-55.75214385... |
[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] | [
0.6005849838256836,
-0.7750539779663086,
0.7383049726486206,
1.3098080158233643,
-0.0017790000420063734,
-0.21388599276542664,
-1.3800959587097168,
-0.7977690100669861,
-0.5524790287017822,
-1.91054105758667,
1.1377960443496704,
1.5917359590530396,
0.9382489919662476,
-1.9129489660263062,
... | [
-284238.5625
] | [
-41.55451583862305,
-114.15943145751953,
52.77378845214844,
104.9917984008789,
31.293703079223633,
-23.296615600585938,
-0.46898153424263,
-17.6474609375,
37.16648483276367,
110.34495544433594,
-18.755294799804688,
-75.28311157226562,
-28.51413917541504,
50.62489700317383,
-14.2242660522... |
[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] | [
-2.378185987472534,
-0.3881460130214691,
0.2983750104904175,
0.4220469892024994,
0.8615559935569763,
0.2877129912376404,
1.1648550033569336,
-1.2206430435180664,
0.26058900356292725,
-3.22249698638916,
-1.1849650144577026,
-0.2408509999513626,
-1.948199987411499,
-0.9137210249900818,
1.2... | [
-284244
] | [
-72.06217193603516,
-19.86669921875,
-5.106909275054932,
11.202356338500977,
80.2352294921875,
-75.47079467773438,
28.833227157592773,
16.259937286376953,
-55.08955764770508,
48.42670440673828,
58.0346565246582,
41.2786750793457,
-28.692426681518555,
29.077730178833008,
-16.2911357879638... |
[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][H:4] | [
-0.6057609915733337,
1.1665070056915283,
0.47426900267601013,
-0.5118690133094788,
-0.21025699377059937,
-0.042486000806093216,
1.9148000478744507,
-0.23088300228118896,
0.1602180004119873,
-0.18350699543952942,
2.2656359672546387,
-1.241405963897705,
-1.6184710264205933,
1.420331001281738... | [
-284307.6875
] | [
18.19890594482422,
10.895318031311035,
-39.210426330566406,
-0.17855262756347656,
-8.166768074035645,
-3.859454870223999,
12.401713371276855,
31.055641174316406,
18.97686004638672,
10.782511711120605,
-19.535104751586914,
50.34749984741211,
-35.26964569091797,
15.565815925598145,
4.86191... |
[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] | [
-2.381201982498169,
-1.1579129695892334,
0.23105500638484955,
-0.272722989320755,
-0.05625800043344498,
-0.0718500018119812,
1.1499429941177368,
-0.5280809998512268,
0.1344050019979477,
-2.669114112854004,
-2.189668893814087,
0.1969120055437088,
-3.149204969406128,
-0.5580829977989197,
-... | [
-284262.0625
] | [
-11.18124771118164,
19.619901657104492,
-8.346540451049805,
11.256336212158203,
-24.491579055786133,
3.8344340324401855,
-21.908042907714844,
21.64307403564453,
-1.2520360946655273,
0.30662012100219727,
-12.756531715393066,
1.6433475017547607,
0.9380911588668823,
-1.7221311330795288,
-2.... |
[H:9][C:3](=[O:14])[O:13]/[C:2](=[N:11]/[H:8])/[N:10]([C:1]([H:4])([H:5])[H:6])[O:12][H:7] | [
2.276516914367676,
-0.6049050092697144,
-0.5569810271263123,
0.1723479926586151,
0.8588910102844238,
0.1291780024766922,
-2.0489940643310547,
-0.14955900609493256,
-0.049323998391628265,
2.9337689876556396,
-0.17516900599002838,
0.18641899526119232,
2.411350965499878,
-0.3980560004711151,
... | [
-284240.3125
] | [
-54.587947845458984,
-78.87537384033203,
99.06747436523438,
29.23577308654785,
-76.10553741455078,
-51.03661346435547,
83.1015625,
-15.739653587341309,
-65.32949829101562,
12.213239669799805,
19.131418228149414,
-10.489187240600586,
-0.14735130965709686,
-2.255960464477539,
1.38567698001... |
[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][H:4] | [
1.94896399974823,
-0.23670600354671478,
0.4503990113735199,
0.44414401054382324,
-0.2063789963722229,
0.6357640027999878,
-2.041728973388672,
0.24476200342178345,
-0.26078000664711,
1.3405940532684326,
0.7693420052528381,
-1.2323579788208008,
2.5018389225006104,
0.4643239974975586,
1.174... | [
-284236.46875
] | [
-5.065948486328125,
49.91767120361328,
-23.872623443603516,
23.53333854675293,
19.37247085571289,
-0.8783981204032898,
36.308536529541016,
11.036144256591797,
15.823134422302246,
85.03346252441406,
-57.75754928588867,
33.330501556396484,
-24.09799575805664,
-19.62671661376953,
-21.034767... |
[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] | [
-1.9427649974822998,
-0.07402600347995758,
-0.01649099960923195,
-0.6958320140838623,
0.7464730143547058,
0.022683000192046165,
1.9404950141906738,
-0.41839998960494995,
-0.38853299617767334,
-0.9294019937515259,
-1.596101999282837,
-0.42829200625419617,
-2.635309934616089,
0.2063319981098... | [
-284276.375
] | [
-18.920137405395508,
-36.470489501953125,
-45.163841247558594,
33.51451873779297,
50.475276947021484,
-6.452475547790527,
53.53862380981445,
20.86110496520996,
54.37716293334961,
19.137657165527344,
-18.29393196105957,
-12.296771049499512,
-12.553644180297852,
7.016084671020508,
14.11050... |
[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] | [
1.7482529878616333,
-0.3086319863796234,
-0.03398599848151207,
1.0782150030136108,
1.1802799701690674,
0.29974600672721863,
-2.20387601852417,
-0.12879900634288788,
-0.4959949851036072,
-0.02302899956703186,
-1.2717119455337524,
0.5506860017776489,
1.3718329668045044,
1.8596019744873047,
... | [
-284298.5625
] | [
-64.56768035888672,
32.46370315551758,
24.52495574951172,
-5.162564277648926,
-35.56182098388672,
99.91938781738281,
-80.76077270507812,
-19.066272735595703,
65.20928955078125,
-9.293460845947266,
28.338605880737305,
5.371769428253174,
0.25338268280029297,
13.387481689453125,
-11.6850423... |
[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] | [
-1.5583280324935913,
-0.25994300842285156,
0.13548000156879425,
0.09174799919128418,
1.058608055114746,
0.5754420161247253,
3.088731050491333,
-0.8264549970626831,
-0.1965329945087433,
-2.9866089820861816,
-1.324450969696045,
-0.9700559973716736,
-2.5044400691986084,
0.40778499841690063,
... | [
-284237.375
] | [
-47.9678955078125,
18.122583389282227,
-78.90689086914062,
176.55616760253906,
-13.707557678222656,
37.49201965332031,
-52.86521911621094,
96.6765365600586,
0.6905996203422546,
23.653024673461914,
31.253145217895508,
2.796849012374878,
26.17529296875,
-102.98568725585938,
77.537780761718... |
[H:9][C:3](=[O:14])[N:11]([H:8])[N:10]([H:7])[C:2](=[O:13])[C:1]([H:5])([H:6])[O:12][H:4] | [
-1.0952869653701782,
-0.8419849872589111,
-0.2813049852848053,
-0.7565709948539734,
0.608722984790802,
0.006206999998539686,
2.1883111000061035,
-0.5022109746932983,
-0.0010649999603629112,
-2.693207025527954,
-0.6030430197715759,
0.7011229991912842,
-0.46816399693489075,
-1.51456701755523... | [
-284342.90625
] | [
-3.1543326377868652,
3.966930627822876,
-30.344758987426758,
-32.72340774536133,
-16.953990936279297,
23.137187957763672,
-18.603580474853516,
-17.935808181762695,
13.214755058288574,
-7.203505992889404,
5.181888580322266,
1.8596959114074707,
6.368813514709473,
-4.446909427642822,
13.759... |
[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] | [
-1.514206051826477,
-0.28385600447654724,
-0.09929899871349335,
-1.0160139799118042,
1.2148139476776123,
-0.45687800645828247,
2.086703062057495,
-0.35354599356651306,
0.3738110065460205,
0.14299799501895905,
-0.9273260235786438,
-0.5386059880256653,
-1.3463720083236694,
1.8627480268478394... | [
-284258.6875
] | [
-25.51837158203125,
-48.084449768066406,
80.51007843017578,
30.317392349243164,
-24.19113540649414,
46.11163330078125,
-75.38862609863281,
8.854177474975586,
-25.67219352722168,
104.01289367675781,
39.03807830810547,
-61.75857925415039,
-28.03289794921875,
-7.095222473144531,
-8.03846836... |
[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] | [
0.8070570230484009,
0.6663569808006287,
0.05491400137543678,
-0.7119460105895996,
-1.2394490242004395,
0.3182690143585205,
-1.975126028060913,
-0.6106989979743958,
0.08055499941110611,
0.5660470128059387,
2.743932008743286,
-0.2202170044183731,
-0.9457830190658569,
1.8620680570602417,
-0... | [
-284213.5625
] | [
-95.16006469726562,
50.761924743652344,
-49.33556365966797,
55.12041091918945,
-119.53959655761719,
6.392551422119141,
-104.45354461669922,
131.80435180664062,
-26.061344146728516,
-37.19724655151367,
-66.77082824707031,
24.009765625,
-73.0761947631836,
-11.78780460357666,
-14.3934755325... |
[H+:9].[H:8][C:3]#[N:11].[H:5]/[C:1](=[N:10]\[O:12][H:4])/[O:13][C:2]([H:6])([H:7])[O-:14] | [
1.9240959882736206,
-0.35735300183296204,
0.09830000251531601,
-0.15384000539779663,
-1.2797199487686157,
-0.3341119885444641,
-3.0348079204559326,
0.7846360206604004,
0.25308099389076233,
1.321951985359192,
2.4930899143218994,
-0.05784099921584129,
2.666964054107666,
-0.5891389846801758,
... | [
-284177.875
] | [
-69.9581069946289,
27.74711799621582,
25.350393295288086,
9.319682121276855,
-11.31124210357666,
-56.271217346191406,
70.4260025024414,
-27.012842178344727,
3.1261065006256104,
8.039162635803223,
1.730844497680664,
-3.2991201877593994,
21.619905471801758,
37.469268798828125,
-19.38284301... |
[H+:7].[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([C:1]([H:5])([H:6])[C:2](=[O:13])[O-:14])[O:12][H:4] | [
-0.19651199877262115,
-0.4739629924297333,
0.021705999970436096,
-1.646481990814209,
-0.11684300005435944,
-0.006659000180661678,
2.2675349712371826,
0.08549799770116806,
-0.026234999299049377,
-0.18743300437927246,
1.7747479677200317,
0.10096900165081024,
-0.22694699466228485,
-1.13837504... | [
-284217.875
] | [
83.02281188964844,
-87.1471176147461,
-21.368793487548828,
-73.59333038330078,
139.16506958007812,
-62.60823440551758,
-28.06507682800293,
-130.1062774658203,
-62.041988372802734,
62.24087142944336,
8.006813049316406,
52.526309967041016,
7.6550984382629395,
9.771880149841309,
47.51130294... |
[H:5][C:1]1([C:2]([N:11]([C:3](=[O:14])[N:10]1[O:12][H:4])[O:13][H:9])([H:7])[H:8])[H:6] | [
-0.6563090085983276,
1.473283052444458,
-0.2330709993839264,
0.7690520286560059,
1.4994479417800903,
0.16224199533462524,
-0.038832999765872955,
-0.7089390158653259,
-0.15201500058174133,
-2.6458580493927,
-0.7256789803504944,
0.9150130152702332,
-1.3914920091629028,
2.2707300186157227,
... | [
-284235.3125
] | [
-32.589027404785156,
89.01197814941406,
-0.34417033195495605,
31.806093215942383,
-62.0121955871582,
102.29573822021484,
6.16178560256958,
-69.53263854980469,
2.574126958847046,
21.624588012695312,
2.8426761627197266,
13.859161376953125,
24.208444595336914,
-19.838083267211914,
6.5298418... |
[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] | [
2.4782910346984863,
0.9617660045623779,
0.1746699959039688,
0.903892993927002,
-0.5999760031700134,
-0.12226299941539764,
-1.6760400533676147,
0.00015900000289548188,
0.04340000078082085,
2.3967509269714355,
1.0015499591827393,
1.2136390209197998,
3.1720991134643555,
0.1978130042552948,
... | [
-284368.375
] | [
10.538603782653809,
45.51059341430664,
-9.21724796295166,
-47.54431915283203,
-64.23684692382812,
24.263076782226562,
26.64795684814453,
26.228635787963867,
-22.666622161865234,
5.876594543457031,
0.8382663726806641,
45.02308654785156,
13.510344505310059,
-8.381012916564941,
-14.01612949... |
[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] | [
-0.1370690017938614,
-0.5663340091705322,
0.28782400488853455,
-1.5100359916687012,
-0.09795500338077545,
-0.09065300226211548,
2.0816121101379395,
0.0002849999873433262,
-0.2604840099811554,
0.11375000327825546,
2.1079089641571045,
-0.04133699834346771,
0.05308999866247177,
-1.42350196838... | [
-284288.125
] | [
-2.9219579696655273,
-79.68724060058594,
15.048041343688965,
-35.734092712402344,
-40.10002136230469,
19.6472225189209,
63.819820404052734,
19.076736450195312,
-12.611175537109375,
-8.333020210266113,
12.26445484161377,
3.6115293502807617,
-6.372788429260254,
17.25812339782715,
8.1997833... |
[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] | [
3.0338850021362305,
-0.6037390232086182,
-0.007714000064879656,
-0.23488999903202057,
0.3504990041255951,
0.0035989999305456877,
-1.5078810453414917,
-0.4190180003643036,
-0.006959000136703253,
2.9443271160125732,
-1.302325963973999,
-0.8033609986305237,
3.9429779052734375,
-0.016504999250... | [
-284319.96875
] | [
1.4262983798980713,
49.30110168457031,
-8.839415550231934,
-34.66250991821289,
33.188018798828125,
9.218338012695312,
-18.969018936157227,
-72.74256134033203,
3.4529993534088135,
-5.150043487548828,
-12.489462852478027,
-15.78560733795166,
2.2851245403289795,
-1.3770643472671509,
-1.8011... |
[H+:4].[H+:5].[H+:6].[H:8][C+:3]([N-:11][O:14][H:9])[N:10]([H:7])[C+:2]([O-:13])[O:12][C-3:1] | [
-1.858731985092163,
1.5841139554977417,
-0.016145000234246254,
-1.0200200080871582,
-0.5266000032424927,
-0.09241499751806259,
1.3044559955596924,
-0.9638749957084656,
0.04837600141763687,
-1.8000819683074951,
2.530225992202759,
1.5481619834899902,
-2.965104103088379,
0.30145201086997986,
... | [
-284104.0625
] | [
-46.69524383544922,
26.849895477294922,
-12.228386878967285,
-133.27606201171875,
60.440914154052734,
47.296939849853516,
91.50570678710938,
23.568010330200195,
-47.57976531982422,
1.1052136421203613,
-36.578712463378906,
-85.57255554199219,
68.55049133300781,
50.904170989990234,
-13.226... |
[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] | [
-2.2267301082611084,
-0.3080030083656311,
-0.15763899683952332,
1.0289980173110962,
-0.2814120054244995,
-0.40918299555778503,
2.491534948348999,
-0.02206300012767315,
0.37326499819755554,
-0.6277959942817688,
0.9098529815673828,
0.36739298701286316,
-3.102602958679199,
-0.8700169920921326... | [
-284202.78125
] | [
39.965171813964844,
-119.55755615234375,
-6.750757217407227,
36.439517974853516,
-45.58019256591797,
28.47805404663086,
-42.069400787353516,
46.777008056640625,
-151.88954162597656,
39.79096603393555,
-23.860456466674805,
21.89322280883789,
-26.749067306518555,
-29.60480499267578,
-6.428... |
[H+:6].[H+:8].[H:4][C:1](=[C:2]([N-:11][O:13][C:3](=[O:14])[H:9])[N:10]([H:7])[O-:12])[H:5] | [
2.0905721187591553,
-1.5333709716796875,
0.008495000191032887,
1.134369969367981,
-0.4050770103931427,
-0.10543999820947647,
-2.118886947631836,
0.13029199838638306,
0.20131100714206696,
3.049659013748169,
-1.4360029697418213,
-0.7399160265922546,
1.335319995880127,
-2.3773999214172363,
... | [
-284169.65625
] | [
-37.725982666015625,
-63.39768981933594,
-4.598679065704346,
-17.329591751098633,
57.108097076416016,
44.63457489013672,
-45.021697998046875,
-13.645115852355957,
-64.82942962646484,
-46.445823669433594,
-8.143437385559082,
63.60810089111328,
55.86824035644531,
37.7310791015625,
33.86326... |
[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] | [
0.6089720129966736,
0.6315860152244568,
1.0703990459442139,
1.3768730163574219,
-0.1168610006570816,
0.0598130002617836,
-1.4022120237350464,
-0.6385160088539124,
0.5648210048675537,
-1.356421947479248,
2.1854000091552734,
0.000805000017862767,
0.684984028339386,
0.18484100699424744,
1.9... | [
-284233.1875
] | [
-56.97926712036133,
-24.70949935913086,
-23.06712532043457,
155.0365753173828,
-84.56216430664062,
-120.824462890625,
-127.73384094238281,
-268.4912109375,
-97.82862854003906,
-8.292170524597168,
11.910857200622559,
12.63578987121582,
0.9627503156661987,
-43.2127685546875,
50.45201110839... |
[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] | [
1.2929580211639404,
0.9466180205345154,
0.21483400464057922,
-0.7612429857254028,
0.8148459792137146,
-0.7817270159721375,
-1.4481329917907715,
-0.3722139894962311,
-0.13572600483894348,
2.516244888305664,
-1.8376129865646362,
-0.21002499759197235,
2.7012879848480225,
-1.076843023300171,
... | [
-284317.6875
] | [
21.67141342163086,
-3.3737213611602783,
22.62874412536621,
-35.20524597167969,
-41.00297546386719,
-58.353065490722656,
26.42731475830078,
29.327892303466797,
21.758129119873047,
-9.727250099182129,
-31.82004737854004,
-19.869396209716797,
1.8223602771759033,
11.024981498718262,
-32.9128... |
[H:4][C:1]([H:5])([H:6])[N:10](/[C:2](=[N:11]/[H:8])/[C:3](=[O:14])[O:13][H:9])[O:12][H:7] | [
2.4247219562530518,
0.383527010679245,
-0.13822899758815765,
0.012511000037193298,
0.4570919871330261,
-0.1756719946861267,
-1.3984969854354858,
-0.04163999855518341,
0.04934899881482124,
2.6194920539855957,
0.9692209959030151,
-1.0569440126419067,
3.129589080810547,
-0.41933101415634155,
... | [
-284305.28125
] | [
15.473965644836426,
-5.508677005767822,
-40.360984802246094,
28.691402435302734,
54.945316314697266,
41.47298049926758,
9.90427017211914,
0.30115821957588196,
32.018226623535156,
-8.877066612243652,
-10.604239463806152,
5.252442359924316,
18.781394958496094,
-4.650922775268555,
3.4841129... |
[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] | [
2.286417007446289,
0.5116140246391296,
0.18291400372982025,
-0.652417004108429,
-1.0321379899978638,
0.4962939918041229,
-2.2518820762634277,
0.4173029959201813,
-0.25181999802589417,
2.2893869876861572,
-1.0707969665527344,
-0.6550080180168152,
2.7388179302215576,
1.4512449502944946,
0.... | [
-284295.15625
] | [
38.6307487487793,
58.55031967163086,
18.629213333129883,
2.473053455352783,
-18.42951011657715,
-52.2447624206543,
-6.946297645568848,
37.57851028442383,
-17.714406967163086,
29.91929817199707,
9.153985977172852,
-4.154910564422607,
-9.900650978088379,
-24.48980140686035,
-12.62826824188... |
[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] | [
-2.5142600536346436,
0.9436600208282471,
0.08308599889278412,
-0.12853899598121643,
-1.533795952796936,
-0.06614299863576889,
1.0493769645690918,
0.8992289900779724,
-0.2370920032262802,
-2.4920129776000977,
1.5210820436477661,
-1.1017450094223022,
-2.8606040477752686,
1.485079050064087,
... | [
-284172.875
] | [
28.321191787719727,
1.812503695487976,
-66.6872787475586,
4.115586280822754,
-88.78768920898438,
-11.871542930603027,
101.48899841308594,
9.99736499786377,
0.7767091989517212,
7.238580226898193,
-54.02101135253906,
87.03022766113281,
-51.088497161865234,
42.54744338989258,
41.85840225219... |
[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] | [
-2.445849895477295,
-0.8002920150756836,
0.6633430123329163,
0.13433100283145905,
0.7449960112571716,
-0.005890000145882368,
1.9093860387802124,
-1.0368069410324097,
-0.1339779943227768,
-3.1154279708862305,
-1.6303009986877441,
0.7738320231437683,
-2.8117270469665527,
0.03242100030183792,... | [
-284265.1875
] | [
19.69903564453125,
40.90653991699219,
62.41977310180664,
-22.999786376953125,
-13.125121116638184,
-23.969633102416992,
-23.33353614807129,
74.66996765136719,
-0.11025052517652512,
-20.29668426513672,
-4.089098930358887,
-29.180700302124023,
9.42779541015625,
-30.07954216003418,
-62.9329... |
[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] | [
-0.47775301337242126,
1.927582025527954,
-0.5810289978981018,
1.1724220514297485,
0.2042119950056076,
0.9051089882850647,
-1.7756270170211792,
-0.5454850196838379,
-0.5376780033111572,
0.5763499736785889,
1.6093909740447998,
-0.6541950106620789,
-0.6460480093955994,
2.7324490547180176,
0... | [
-284159.5625
] | [
-11.061141014099121,
-48.60039520263672,
-22.83623695373535,
-77.5190200805664,
-94.78396606445312,
-66.65348052978516,
-36.107383728027344,
-26.646108627319336,
92.42526245117188,
-0.2807087302207947,
34.53602981567383,
-10.695533752441406,
-1.9383964538574219,
-18.55902862548828,
-23.3... |
[H+:7].[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([C:1]([H:5])([H:6])[C:2](=[O:13])[O-:14])[O:12][H:4] | [
-0.30516600608825684,
-0.528331995010376,
0.6083109974861145,
-1.6284010410308838,
-0.060029998421669006,
-0.07349599897861481,
2.183051109313965,
-0.06238599866628647,
-0.14951400458812714,
-0.30537599325180054,
1.8203680515289307,
0.28390100598335266,
-0.3976669907569885,
-1.696146011352... | [
-284218.8125
] | [
-7.35572624206543,
-47.29849624633789,
-43.744293212890625,
43.309810638427734,
-9.347171783447266,
21.142004013061523,
-6.485435485839844,
121.03050994873047,
-10.909022331237793,
110.34842681884766,
-26.139066696166992,
3.9278554916381836,
28.538415908813477,
54.67774200439453,
41.5045... |
[H:8][C:3](=[O:13])[N:10]([H:7])[O:12][C:2](=[N:11][O:14][H:9])[C:1]([H:4])([H:5])[H:6] | [
-1.5540670156478882,
1.3862709999084473,
0.4956749975681305,
-0.6192349791526794,
0.3876889944076538,
-0.10859499871730804,
1.9131040573120117,
-0.4098910093307495,
0.2825540006160736,
-1.0034600496292114,
2.3612430095672607,
0.7053390145301819,
-2.3541369438171387,
1.3077059984207153,
1... | [
-284171.4375
] | [
-28.388755798339844,
17.094200134277344,
76.11201477050781,
62.63540267944336,
-23.77815818786621,
-27.352384567260742,
-67.30705261230469,
-108.26142883300781,
83.704345703125,
-19.183786392211914,
-30.898391723632812,
-18.489717483520508,
71.22396087646484,
-20.5649356842041,
-57.20811... |
[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] | [
2.9719200134277344,
0.04351399838924408,
0.08641500025987625,
0.7202680110931396,
-0.12227100133895874,
-0.11479099839925766,
-1.6478899717330933,
-0.24634799361228943,
-0.0071760001592338085,
3.2356019020080566,
0.6229450106620789,
1.1087110042572021,
3.948817014694214,
-0.488705992698669... | [
-284278.5
] | [
70.40167999267578,
41.22163772583008,
-3.0517590045928955,
-76.69633483886719,
91.70397186279297,
10.489872932434082,
-105.53113555908203,
94.6780776977539,
26.371389389038086,
-58.49146270751953,
-11.294342994689941,
-48.88690185546875,
-34.65140914916992,
-22.909231185913086,
-34.44461... |
[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] | [
-1.1711000204086304,
1.7248769998550415,
-0.4372999966144562,
0.8306589722633362,
-0.3443700075149536,
0.678180992603302,
-1.3688479661941528,
-0.7359880208969116,
-0.5591520071029663,
-0.3877129852771759,
1.8780720233917236,
-1.2276710271835327,
-1.127756953239441,
2.640644073486328,
0.... | [
-284178.84375
] | [
-51.11823654174805,
7.615293025970459,
35.04173278808594,
61.0916862487793,
-7.627762794494629,
179.59300231933594,
-111.3644027709961,
48.432003021240234,
-43.018409729003906,
-2.2139172554016113,
-26.19535255432129,
32.776405334472656,
-10.44504451751709,
-62.689090728759766,
-49.92394... |
[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] | [
1.3246150016784668,
-0.1223670020699501,
-0.16414600610733032,
-0.6693090200424194,
-0.9815430045127869,
0.652508020401001,
-1.7316709756851196,
-0.6702790260314941,
-0.3131999969482422,
-0.8261629939079285,
2.13783597946167,
0.44130900502204895,
1.6926339864730835,
1.7848080396652222,
0... | [
-284254.0625
] | [
132.60194396972656,
30.180831909179688,
32.5025749206543,
-31.766347885131836,
-53.25010681152344,
53.48817443847656,
-129.99066162109375,
87.22003936767578,
-5.8079023361206055,
46.38837432861328,
-37.10654067993164,
-20.797727584838867,
19.703859329223633,
1.0206551551818848,
-11.27813... |
[H+:4].[H+:5].[H+:6].[H:7][C+:3]([N-:10][N:11]([H:8])[H:9])[O:14][C+:2]([O-:13])[O:12][C-3:1] | [
3.2776739597320557,
0.17759500443935394,
-0.017037000507116318,
0.8780660033226013,
0.0021269998978823423,
0.1070370003581047,
-1.2827500104904175,
0.00773000018671155,
-0.142752006649971,
2.834399938583374,
1.5122560262680054,
-0.5508540272712708,
3.354274034500122,
0.11973299831151962,
... | [
-284205.375
] | [
-5.899385929107666,
16.865358352661133,
30.506973266601562,
78.11759185791016,
-107.88610076904297,
-61.993106842041016,
-97.27526092529297,
-12.841323852539062,
22.111696243286133,
38.803951263427734,
-103.91627502441406,
42.98607635498047,
33.75015640258789,
26.898679733276367,
-101.23... |
[H+:4].[H:5][C-:1]([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14] | [
-2.049751043319702,
-1.3727129697799683,
-0.1607310026884079,
0.05136299878358841,
-0.4356589913368225,
0.7149839997291565,
1.4776769876480103,
-0.3366900086402893,
0.04142700135707855,
-2.5822811126708984,
-1.3148410320281982,
1.0921510457992554,
-3.02846097946167,
-0.8819440007209778,
... | [
-284230.21875
] | [
-93.05857849121094,
22.470895767211914,
2.7228846549987793,
34.3503303527832,
-47.881961822509766,
-21.38831329345703,
72.51443481445312,
-31.531002044677734,
-20.762954711914062,
50.48223876953125,
-25.55091094970703,
-85.3167495727539,
51.36115264892578,
-36.99946212768555,
15.26076602... |
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[O:12]/[C:1](=[N:11]\[H:6])/[N:10]([H:4])[H:5] | [
1.3871630430221558,
-0.3093140125274658,
-0.12177900224924088,
-0.4605720043182373,
1.1618640422821045,
-0.5790179967880249,
-1.9259330034255981,
-0.29788100719451904,
0.6049720048904419,
3.1000568866729736,
-1.0010720491409302,
0.808256983757019,
2.949568033218384,
0.7431340217590332,
0... | [
-284348.3125
] | [
13.11083698272705,
0.1406739503145218,
23.43584442138672,
-9.485861778259277,
24.144474029541016,
20.582365036010742,
-31.353788375854492,
-28.550827026367188,
-29.780101776123047,
-7.714454650878906,
2.6150496006011963,
-4.848373889923096,
-11.788788795471191,
-43.66142272949219,
-18.57... |
[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] | [
-2.0396618843078613,
-1.618901014328003,
0.04052300006151199,
-1.0756200551986694,
-0.4800780117511749,
-0.008562999777495861,
2.2769908905029297,
0.24903300404548645,
-0.1223910003900528,
-2.68723201751709,
-1.4665759801864624,
0.9128789901733398,
-1.5099090337753296,
-2.540894031524658,
... | [
-284282.09375
] | [
-4.963991641998291,
14.875152587890625,
-2.0788629055023193,
24.116313934326172,
5.8202433586120605,
-13.299428939819336,
36.32696533203125,
0.3489408791065216,
-8.117734909057617,
-2.0999834537506104,
-6.275903224945068,
-7.708537578582764,
9.091557502746582,
-14.312797546386719,
5.2827... |
[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] | [
-0.6060019731521606,
2.018502950668335,
-0.09231200069189072,
0.9664149880409241,
-0.4590870141983032,
0.7322379946708679,
-1.8007229566574097,
-0.4043999910354614,
-0.6056540012359619,
0.12560300529003143,
2.0450708866119385,
-1.0267250537872314,
-0.20791499316692352,
2.330667018890381,
... | [
-284224.09375
] | [
-46.49790573120117,
-0.10144343227148056,
-0.939395546913147,
17.77609634399414,
-17.864906311035156,
3.3326752185821533,
9.582764625549316,
-10.843153953552246,
-9.024446487426758,
-26.456214904785156,
5.689375877380371,
61.05048751831055,
-24.869770050048828,
-14.427103042602539,
-96.9... |
[H+:4].[H+:8].[H:5][C-:1]([H:6])[O:12][C:2](=[O:13])[O:14]/[C:3](=[N:10]/[N-:11][H:9])/[H:7] | [
3.1917529106140137,
-0.3513520061969757,
0.22188100218772888,
0.9640660285949707,
0.35973700881004333,
-0.1949310004711151,
-1.3157730102539062,
0.0006430000066757202,
0.20362600684165955,
3.921741008758545,
0.287092000246048,
-0.7009029984474182,
3.3473711013793945,
0.3091740012168884,
... | [
-284197.34375
] | [
97.38652801513672,
-51.92387771606445,
-122.99373626708984,
22.73362922668457,
-74.48629760742188,
49.479827880859375,
-54.56327438354492,
166.98828125,
19.459373474121094,
-55.632057189941406,
-48.48176956176758,
56.9647102355957,
-27.625526428222656,
26.714357376098633,
42.279491424560... |
[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][H:4] | [
1.7095760107040405,
-0.3781459927558899,
0.6412519812583923,
0.25255200266838074,
-0.2826640009880066,
0.42875000834465027,
-2.0880279541015625,
0.4590820074081421,
0.12399899959564209,
2.258193016052246,
0.8319439888000488,
-0.8868330121040344,
1.6721060276031494,
0.4921930134296417,
1.... | [
-284188.15625
] | [
93.66732025146484,
44.84964370727539,
-11.743685722351074,
53.3389778137207,
-31.885700225830078,
-11.102272033691406,
63.114463806152344,
61.833290100097656,
-76.21939086914062,
-40.19768142700195,
66.35092163085938,
-34.74991226196289,
38.60523986816406,
-47.59459686279297,
-26.6234893... |
[H+:9].[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] | [
-1.412453055381775,
-0.14648999273777008,
0.3069719970226288,
0.6098939776420593,
0.4079430103302002,
-0.42669999599456787,
1.939790964126587,
-0.013976000249385834,
-0.4881649911403656,
-1.7204450368881226,
-1.8884429931640625,
-0.9820160269737244,
-3.141832113265991,
-1.182953953742981,
... | [
-284249.6875
] | [
20.719688415527344,
-82.5660629272461,
-53.90193176269531,
-68.2626953125,
38.54753494262695,
-2.8927760124206543,
100.95088958740234,
111.06455993652344,
131.89920043945312,
-7.894206523895264,
61.628387451171875,
25.245742797851562,
79.99588012695312,
23.75340461730957,
-57.31445693969... |
[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] | [
2.358668088912964,
-1.3457759618759155,
0.3951660096645355,
0.22864900529384613,
-0.054051999002695084,
-0.31220099329948425,
-1.1255860328674316,
-0.4559600055217743,
-0.07752200216054916,
1.8685539960861206,
-1.1755189895629883,
1.5662859678268433,
3.321194887161255,
-0.5613129734992981,... | [
-284175.78125
] | [
-39.733577728271484,
93.14381408691406,
46.842342376708984,
122.98375701904297,
5.170679092407227,
79.4007339477539,
-60.736698150634766,
-65.52643585205078,
-15.980231285095215,
31.727617263793945,
-20.354785919189453,
-80.40632629394531,
-63.3690185546875,
-52.887786865234375,
-14.0786... |
[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] | [
1.4032649993896484,
-1.4901469945907593,
-0.6070200204849243,
-0.9920629858970642,
-0.19571399688720703,
0.9272059798240662,
1.259855031967163,
0.8972769975662231,
-0.4500190019607544,
0.7345359921455383,
-1.8650449514389038,
-1.3756029605865479,
1.5221240520477295,
-2.2326319217681885,
... | [
-284215.84375
] | [
42.77996063232422,
-63.519920349121094,
-7.16752815246582,
-113.11691284179688,
-15.378150939941406,
-80.0403823852539,
31.591941833496094,
-10.465455055236816,
57.31001663208008,
-20.464588165283203,
6.119335651397705,
4.659839153289795,
2.4830973148345947,
-10.163423538208008,
-18.4015... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.