smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[H+:5].[H+:9].[H:8]/[C:3](=[N:11]/[O-:14])/[C@:2]([H:6])(/[C-:1]=[N:10]\[O:12][H:4])[O:13][H:7] | [
1.6612069606781006,
0.21550700068473816,
0.519769012928009,
0.6378939747810364,
-1.0171500444412231,
0.3120169937610626,
-0.647462010383606,
-0.6213759779930115,
1.0361380577087402,
-0.3522309958934784,
2.2052230834960938,
-0.3456000089645386,
3.0321900844573975,
0.09335199743509293,
0.6... | [
-284124
] | [
118.97254180908203,
-116.84965515136719,
34.69596481323242,
37.55496597290039,
50.346038818359375,
-46.693973541259766,
-3.003573179244995,
33.74644470214844,
57.505210876464844,
54.26280212402344,
-107.90132141113281,
-22.424394607543945,
-105.80397033691406,
-2.0090534687042236,
5.1775... |
[H+:4].[H+:5].[H:6]/[C-:1]=[O+:12]/[N:10]([H:7])/[C:2](=[C:3](/[H:8])\[N-:11][O:14][H:9])/[O-:13] | [
-3.2046799659729004,
-0.06717000156641006,
0.3312450051307678,
-0.025967000052332878,
0.5543919801712036,
-0.08520899713039398,
1.4823189973831177,
0.3628369867801666,
-0.2327450066804886,
-3.4596009254455566,
-0.04060100018978119,
1.6774990558624268,
-2.9561429023742676,
1.185711979866027... | [
-284181.0625
] | [
-32.90093231201172,
65.99883270263672,
-28.204185485839844,
-85.34515380859375,
-27.62885093688965,
-17.519426345825195,
-0.6193661689758301,
-12.427876472473145,
16.8533992767334,
33.88560104370117,
-13.969210624694824,
-102.86380004882812,
-10.44314956665039,
-95.4834213256836,
42.4412... |
[H+:4].[H+:5].[H:9][C-:3]([O-:14])[O:13][C:2]([H:7])([H:8])/[C:1](=[N:11]/[H:6])/[N:10]=[O:12] | [
1.2065000534057617,
-0.5460569858551025,
0.23002900183200836,
-0.2641350030899048,
-1.271873950958252,
0.5574700236320496,
-1.9968329668045044,
0.10146400332450867,
-0.4404419958591461,
2.34368896484375,
1.8978029489517212,
-0.15305200219154358,
-0.25927698612213135,
0.8655650019645691,
... | [
-284195.96875
] | [
-48.05259323120117,
-60.2758903503418,
-37.946502685546875,
83.3651351928711,
-73.8411865234375,
-65.43993377685547,
-13.133584976196289,
-98.37618255615234,
-17.574371337890625,
-135.8279571533203,
21.168977737426758,
-29.874835968017578,
102.48106384277344,
-15.5723295211792,
-75.25460... |
[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] | [
-1.4443260431289673,
-0.15602099895477295,
0.03939399868249893,
-0.32381299138069153,
-0.8121410012245178,
0.7977330088615417,
1.4377590417861938,
0.8295639753341675,
-0.1935350000858307,
-1.9317940473556519,
1.5961459875106812,
-0.978613018989563,
-0.5253090262413025,
1.7692439556121826,
... | [
-284300.28125
] | [
-89.65660095214844,
-0.14950120449066162,
-24.243030548095703,
38.69916915893555,
-19.60452651977539,
-6.313594818115234,
28.643095016479492,
-2.9723896980285645,
-19.99933624267578,
-9.340495109558105,
-5.896017074584961,
2.0071206092834473,
-20.839662551879883,
-14.534079551696777,
-4.... |
[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] | [
2.3165440559387207,
0.028891999274492264,
0.36513298749923706,
-0.8536679744720459,
-0.723887026309967,
0.12641799449920654,
-0.604981005191803,
1.5967769622802734,
0.2312610000371933,
2.560009002685547,
1.0244309902191162,
0.08367600291967392,
1.9360289573669434,
-0.06023800000548363,
1... | [
-284282.625
] | [
41.96760940551758,
0.5411067605018616,
70.19275665283203,
-25.165863037109375,
27.909080505371094,
23.090219497680664,
-24.143892288208008,
14.06491470336914,
-4.123401165008545,
-23.479860305786133,
37.12922668457031,
0.8809559345245361,
19.061237335205078,
5.025956630706787,
-34.710575... |
[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] | [
2.209496021270752,
-1.1745610237121582,
0.2164440006017685,
0.24529500305652618,
1.6522690057754517,
-0.15294800698757172,
-1.6441650390625,
-1.0605859756469727,
0.2070939987897873,
2.02484393119812,
-1.437595009803772,
-0.7872310280799866,
3.1226799488067627,
-1.6163049936294556,
0.9288... | [
-284238.375
] | [
35.63886642456055,
63.40787124633789,
61.80160140991211,
44.74290084838867,
13.416016578674316,
-27.776897430419922,
33.49801254272461,
-21.773962020874023,
-42.27426528930664,
3.9299139976501465,
-26.63201141357422,
-24.577747344970703,
-73.34656524658203,
25.370723724365234,
-42.808052... |
[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] | [
-2.996915102005005,
-0.23599399626255035,
0.13172799348831177,
-0.7268159985542297,
0.09323199838399887,
-0.21951299905776978,
1.8052949905395508,
-0.16612400114536285,
-0.07340700179338455,
-3.2364299297332764,
0.3876279890537262,
1.0294179916381836,
-2.9817819595336914,
0.434588998556137... | [
-284360.28125
] | [
-29.51243019104004,
67.8631820678711,
-18.168914794921875,
28.998388290405273,
54.3183708190918,
54.837158203125,
76.54713439941406,
-72.78406524658203,
54.68260192871094,
7.449701309204102,
-4.987311840057373,
-18.223037719726562,
-23.58150291442871,
-23.858720779418945,
37.265747070312... |
[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] | [
-0.16427500545978546,
0.37158501148223877,
0.8274170160293579,
-1.4700679779052734,
-0.020248999819159508,
0.042236000299453735,
1.7229440212249756,
-0.44116899371147156,
-0.3376699984073639,
1.3105770349502563,
2.435983896255493,
0.39399299025535583,
0.14058299362659454,
2.272110939025879... | [
-284297.15625
] | [
-85.19889831542969,
4.996647834777832,
121.77545166015625,
-20.45168113708496,
-84.54802703857422,
-5.6958231925964355,
-22.11625099182129,
-129.6167755126953,
109.19036865234375,
4.152294635772705,
-36.97249221801758,
-62.26940155029297,
47.11145782470703,
-48.394962310791016,
-2.762177... |
[H+:8].[H:7]/[C:2](=[N:10]\[O:12][C:1]([H:4])([H:5])[H:6])/[O:13]/[C:3](=[N:11]\[H:9])/[O-:14] | [
3.607347011566162,
-0.21115800738334656,
-0.00964600034058094,
0.2327979952096939,
0.23100699484348297,
0.29415398836135864,
-2.0875918865203857,
0.14694400131702423,
-0.10892000049352646,
4.103529930114746,
-0.7596549987792969,
0.8569809794425964,
3.807666063308716,
-0.8636509776115417,
... | [
-284241.40625
] | [
109.149169921875,
3.6947052478790283,
-2.9932374954223633,
157.87667846679688,
30.17234992980957,
-33.979286193847656,
-8.86860179901123,
-46.6377067565918,
35.5004997253418,
-40.95606994628906,
8.844358444213867,
-3.320479154586792,
-15.777179718017578,
-0.7161576151847839,
-5.028723239... |
[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] | [
3.0799500942230225,
-0.3559280037879944,
-0.13782499730587006,
1.7270259857177734,
0.27285000681877136,
0.04989999905228615,
-1.3261719942092896,
-0.8918920159339905,
-0.0061900001019239426,
3.692976951599121,
-0.3003369867801666,
1.0076589584350586,
3.03669810295105,
-1.372385025024414,
... | [
-284230.65625
] | [
94.4192123413086,
34.29402542114258,
28.696495056152344,
42.04903793334961,
-27.271879196166992,
-40.41138458251953,
-35.08708953857422,
26.900896072387695,
28.336915969848633,
-46.90987014770508,
-21.047853469848633,
-75.86505889892578,
5.556692123413086,
40.218135833740234,
34.59116363... |
[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] | [
-1.2188899517059326,
0.28491801023483276,
0.06421700119972229,
-0.03412900120019913,
-0.49129700660705566,
-0.6521589756011963,
1.226423978805542,
0.16713200509548187,
-0.06445500254631042,
-1.7044099569320679,
2.451172113418579,
0.5071229934692383,
0.08576299995183945,
1.9608550071716309,... | [
-284319.78125
] | [
-23.641441345214844,
-19.402618408203125,
-16.679244995117188,
25.519859313964844,
30.441442489624023,
39.12429428100586,
-3.9740350246429443,
34.794395446777344,
-18.342432022094727,
41.66075134277344,
-67.20926666259766,
-25.165559768676758,
-82.62552642822266,
-15.015298843383789,
-18... |
[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] | [
1.4894180297851562,
-0.08453600108623505,
0.09889999777078629,
-0.6884729862213135,
-1.0074909925460815,
0.5086410045623779,
-1.5912929773330688,
0.003976999782025814,
-0.3562549948692322,
-0.7386869788169861,
1.9767099618911743,
0.31525400280952454,
1.698984980583191,
1.6839599609375,
0... | [
-284170.625
] | [
47.07329177856445,
-58.57215881347656,
-70.88196563720703,
-72.21021270751953,
-66.83515167236328,
28.18600845336914,
-145.8758087158203,
-109.3547592163086,
-53.95325469970703,
25.63808822631836,
-31.395875930786133,
-40.68474578857422,
-71.11947631835938,
-30.18332862854004,
7.05552721... |
[H+:8].[H+:9].[H:7]/[C:3](=[N:10]\[N-2:11])/[O:14][C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6] | [
3.239902973175049,
0.15216900408267975,
0.10908400267362595,
0.8890720009803772,
0.045823998749256134,
-0.033569999039173126,
-1.3434089422225952,
-0.3192259967327118,
-0.13427400588989258,
2.7890288829803467,
1.2366670370101929,
-0.42128801345825195,
3.4344260692596436,
0.4104669988155365... | [
-284169.5
] | [
26.392709732055664,
66.81565856933594,
29.83660125732422,
87.8988265991211,
-55.156593322753906,
-12.862690925598145,
-102.76386260986328,
69.04045104980469,
-27.239749908447266,
56.736183166503906,
-76.35321044921875,
34.42930603027344,
-1.0976730585098267,
-14.43276309967041,
-90.33935... |
[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] | [
1.3355979919433594,
0.07803499698638916,
0.16496199369430542,
-0.054010000079870224,
-0.33835598826408386,
0.8020809888839722,
-1.1152689456939697,
0.37492600083351135,
0.031596001237630844,
1.71464204788208,
2.199831962585449,
-1.0478160381317139,
0.6630880236625671,
2.0045859813690186,
... | [
-284286.4375
] | [
-15.363149642944336,
8.164735794067383,
-101.95783996582031,
-31.72835922241211,
-79.93665313720703,
32.278255462646484,
-31.003015518188477,
17.74160385131836,
-31.626079559326172,
-7.000065326690674,
-92.01940155029297,
88.59243774414062,
58.773929595947266,
-29.982816696166992,
-22.06... |
[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([C:2](=[O:13])[C:1]([H:5])([H:6])[O:12][H:4])[O:14][H:7] | [
-1.347875952720642,
-0.8053020238876343,
-0.44123899936676025,
0.182901993393898,
-0.8050280213356018,
-0.12702299654483795,
0.39951300621032715,
1.5396339893341064,
-0.3627279996871948,
-1.9281970262527466,
-0.9611759781837463,
1.4184319972991943,
-1.5882660150527954,
-0.3390269875526428,... | [
-284278
] | [
55.028892517089844,
-56.98956298828125,
17.990949630737305,
7.809831619262695,
-51.92721176147461,
-41.05339813232422,
-16.711271286010742,
31.61121368408203,
-55.03865432739258,
-8.06618595123291,
39.94435501098633,
-41.636497497558594,
-6.576403617858887,
26.54410743713379,
-17.9278755... |
[H+:8].[H:9][C:3]1=[N:10][O:13][C@@:2]([O:14][N-:11]1)([H:7])[C:1]([H:5])([H:6])[O:12][H:4] | [
1.782349944114685,
0.02529500052332878,
0.5975880026817322,
0.40688198804855347,
-0.016231000423431396,
0.5612289905548096,
-1.9551939964294434,
0.11929599940776825,
-0.08865699917078018,
2.190804958343506,
0.9415469765663147,
-1.3243709802627563,
2.265662908554077,
0.7899399995803833,
1... | [
-284153.03125
] | [
171.26458740234375,
-58.051429748535156,
-10.698172569274902,
-131.31358337402344,
-123.12012481689453,
113.88475036621094,
-63.91056442260742,
131.0208282470703,
-89.5722885131836,
2.5001602172851562,
-111.37586975097656,
51.788299560546875,
-16.244348526000977,
-5.239781379699707,
-31.... |
[H+:8].[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] | [
0.9129930138587952,
1.7697420120239258,
-0.16241499781608582,
0.8866260051727295,
0.36260199546813965,
-0.2138739973306656,
-2.4622199535369873,
0.04496999830007553,
0.19049300253391266,
0.6818199753761292,
2.3823750019073486,
-1.143597960472107,
0.1766050010919571,
2.0708119869232178,
0... | [
-284150.71875
] | [
86.86601257324219,
97.84488677978516,
-27.68290138244629,
-44.69157791137695,
-23.581308364868164,
11.7803955078125,
-17.862043380737305,
-72.76679992675781,
-24.384361267089844,
24.469297409057617,
-34.6060676574707,
39.56315231323242,
-44.83127975463867,
29.759981155395508,
46.36474990... |
[H:6][C:2]([H:7])([C:1](=[N:11][N:10]([H:4])[H:5])[C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
0.03689900040626526,
-0.05960400030016899,
-0.398501992225647,
-1.0159900188446045,
-1.1418390274047852,
-0.3598270118236542,
1.6245579719543457,
-0.1465349942445755,
-0.08796899765729904,
-2.1681110858917236,
0.21900500357151031,
0.36827799677848816,
-2.370897054672241,
2.057300090789795,... | [
-284234.65625
] | [
-17.324148178100586,
151.56700134277344,
29.70203399658203,
38.68496322631836,
-22.759567260742188,
-51.36512756347656,
-102.01836395263672,
30.75556182861328,
3.4217898845672607,
-14.445503234863281,
83.76573944091797,
-61.52064514160156,
22.555246353149414,
14.622930526733398,
-8.00385... |
[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] | [
-3.2361810207366943,
-0.5108190178871155,
0.20924699306488037,
-0.8645610213279724,
0.21384799480438232,
-0.09098199754953384,
1.394152045249939,
0.732912003993988,
0.004858999978750944,
-3.5310850143432617,
0.26501399278640747,
-0.42232900857925415,
-3.6270759105682373,
-1.478793025016784... | [
-284312.15625
] | [
99.36390686035156,
28.771682739257812,
71.84451293945312,
-42.02183532714844,
9.8048734664917,
-7.347338676452637,
19.917390823364258,
-24.390518188476562,
-25.144166946411133,
-29.2241268157959,
20.204313278198242,
-19.12074089050293,
-21.720870971679688,
-24.813350677490234,
-11.096844... |
[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] | [
-2.37020206451416,
0.16085200011730194,
0.23419499397277832,
0.5389080047607422,
-1.6187880039215088,
-0.01501999981701374,
0.6990979909896851,
1.5199780464172363,
0.011723999865353107,
-2.575532913208008,
0.14141100645065308,
-0.9297230243682861,
-2.891366958618164,
0.7732809782028198,
... | [
-284240.5
] | [
48.214107513427734,
6.757176876068115,
-20.463790893554688,
14.854694366455078,
73.21654510498047,
-56.11506652832031,
44.46080780029297,
18.258556365966797,
27.662626266479492,
-4.87587308883667,
-2.9703938961029053,
61.49150848388672,
5.333607196807861,
-12.827890396118164,
-22.3033905... |
[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] | [
-1.283339023590088,
-0.15451300144195557,
0.08026199787855148,
0.004676999989897013,
-0.3524880111217499,
0.5279510021209717,
1.0908030271530151,
0.5988309979438782,
-0.09426400065422058,
-2.6190381050109863,
1.3328930139541626,
-0.37304601073265076,
-1.1848969459533691,
1.8963470458984375... | [
-284304.40625
] | [
-106.14898681640625,
115.72923278808594,
-22.67082405090332,
135.09178161621094,
-57.45042037963867,
9.638031959533691,
36.16324996948242,
-86.73430633544922,
35.674110412597656,
35.60271453857422,
3.1774063110351562,
32.059661865234375,
26.309066772460938,
36.857940673828125,
-3.2288613... |
[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] | [
1.1575299501419067,
-0.1209539994597435,
-0.06844999641180038,
-0.9815499782562256,
0.708420991897583,
0.8937540054321289,
-0.8930820226669312,
-1.1256109476089478,
-0.5962049961090088,
2.459415912628174,
-1.051056981086731,
0.7708110213279724,
1.3338990211486816,
1.808838963508606,
-0.8... | [
-284246.03125
] | [
-67.10543060302734,
4.1068220138549805,
-20.337787628173828,
-38.35371017456055,
-38.75796890258789,
-26.59528160095215,
11.912947654724121,
-107.67542266845703,
-50.68324661254883,
12.14304256439209,
-21.845563888549805,
5.029651641845703,
-37.23871994018555,
-28.572765350341797,
24.342... |
[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] | [
-1.0942779779434204,
0.8656169772148132,
-0.7808079719543457,
0.5852779746055603,
0.7038670182228088,
0.9011350274085999,
1.4375419616699219,
-0.3019869923591614,
0.09088300168514252,
-2.3233280181884766,
-0.2617039978504181,
1.3685040473937988,
-2.3771770000457764,
-1.7165600061416626,
... | [
-284307.71875
] | [
-34.032005310058594,
-2.1801106929779053,
-23.63718032836914,
38.0040283203125,
-41.6690559387207,
45.193199157714844,
5.93715238571167,
23.06922721862793,
-33.46826171875,
15.143994331359863,
-21.28268051147461,
-28.085060119628906,
12.19133472442627,
29.79574966430664,
20.0781097412109... |
[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] | [
-0.1939540058374405,
1.7239279747009277,
0.12804900109767914,
-0.6822680234909058,
0.4945870041847229,
-0.16879400610923767,
2.0525450706481934,
-0.18271400034427643,
0.5001029968261719,
0.4963499903678894,
1.8951300382614136,
-0.6858230233192444,
-0.8688240051269531,
2.5046169757843018,
... | [
-284229.8125
] | [
94.08513641357422,
82.27130126953125,
13.600556373596191,
-143.6469268798828,
-99.15303802490234,
-42.11958312988281,
-20.8901309967041,
-61.110687255859375,
-61.45431137084961,
19.84821128845215,
26.708709716796875,
3.5720059871673584,
-41.15789031982422,
26.181407928466797,
-10.5496826... |
[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] | [
3.1889960765838623,
-0.7520269751548767,
-0.015845999121665955,
0.3226320147514343,
1.1008650064468384,
-0.22593499720096588,
-2.4376399517059326,
-0.7340840101242065,
-0.031286001205444336,
3.578277111053467,
-1.672050952911377,
-0.3617900013923645,
3.690406084060669,
-0.08702900260686874... | [
-284267.15625
] | [
-29.894819259643555,
25.5765323638916,
2.521726608276367,
-21.452421188354492,
-14.594289779663086,
-29.50803565979004,
-20.413330078125,
-19.17470359802246,
17.13346290588379,
11.182950973510742,
-15.455474853515625,
-6.825040340423584,
7.748110771179199,
-2.1113734245300293,
3.45750427... |
[H:9][C:3](=[O:14])[O:13][C:1](=[N:11][N:10]([H:4])[H:5])[C:2]([H:6])([H:7])[O:12][H:8] | [
-0.42615899443626404,
-0.46155598759651184,
0.372188001871109,
-0.11376000195741653,
0.8483920097351074,
0.8447279930114746,
1.7679270505905151,
-0.6856300234794617,
-0.19205699861049652,
-3.3876938819885254,
-0.5621299743652344,
-0.8714680075645447,
-2.5392160415649414,
0.5650780200958252... | [
-284247.3125
] | [
-35.37628936767578,
-13.992268562316895,
-11.930224418640137,
62.522193908691406,
81.45584106445312,
125.22806549072266,
81.8317642211914,
-136.172119140625,
133.7852325439453,
60.537811279296875,
38.360496520996094,
46.663116455078125,
-32.80741882324219,
34.427940368652344,
19.37300300... |
[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] | [
-1.9416249990463257,
0.0381769984960556,
0.4218659996986389,
-0.368692010641098,
0.27388501167297363,
0.727698028087616,
2.0042200088500977,
-0.3576990067958832,
-0.18717500567436218,
-1.5604770183563232,
-0.7531899809837341,
-1.1928950548171997,
-2.370910882949829,
-0.5844879746437073,
... | [
-284220.59375
] | [
6.301469802856445,
105.760009765625,
133.26889038085938,
-34.4862174987793,
-63.36631393432617,
-45.45231628417969,
-21.096614837646484,
109.87032318115234,
19.759418487548828,
21.189653396606445,
-28.31490707397461,
-16.997756958007812,
14.342385292053223,
-11.229597091674805,
-45.27494... |
[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] | [
1.5541249513626099,
0.024653999134898186,
-0.0565669983625412,
-0.5190560221672058,
0.31877899169921875,
0.9925829768180847,
-2.156092882156372,
0.10483600199222565,
-0.6635649800300598,
2.4027819633483887,
-1.8396919965744019,
-0.018432000651955605,
3.2222230434417725,
-0.5253720283508301... | [
-284342.96875
] | [
-12.064803123474121,
-17.909770965576172,
21.650365829467773,
23.868289947509766,
-22.29636001586914,
-5.988739013671875,
-12.45455265045166,
-68.18159484863281,
63.89892578125,
4.68630313873291,
-3.5949196815490723,
4.054746627807617,
27.953763961791992,
-6.0045647621154785,
-9.76936531... |
[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])[H:9] | [
0.6028029918670654,
-0.3879309892654419,
0.03693800047039986,
-2.023387908935547,
0.27828601002693176,
0.3017430007457733,
-1.1739490032196045,
1.3777199983596802,
-0.17503899335861206,
2.290853977203369,
1.2124509811401367,
0.38044700026512146,
-0.06256499886512756,
-2.245790958404541,
... | [
-284249.0625
] | [
42.006248474121094,
13.790780067443848,
-19.630414962768555,
25.337604522705078,
-54.478858947753906,
-0.47173264622688293,
29.039472579956055,
57.59450149536133,
28.728660583496094,
0.24801328778266907,
-21.555665969848633,
-11.711240768432617,
-24.71470832824707,
36.91344451904297,
20.... |
[H+:9].[H:4][C:1]([H:5])([H:6])/[N:10]=[C:2](\[N:11]([H:7])[O:12][H:8])/[O:13][C-:3]=[O:14] | [
-1.791903018951416,
1.753702998161316,
0.13540099561214447,
-0.06619299948215485,
-0.10676199942827225,
0.3576129972934723,
2.1504769325256348,
-0.16375599801540375,
0.006076000165194273,
-2.2137279510498047,
1.505066990852356,
-0.967058002948761,
-2.035806894302368,
2.885277032852173,
0... | [
-284193.09375
] | [
-27.152982711791992,
-68.84026336669922,
-31.764883041381836,
-83.5877685546875,
84.33909606933594,
-56.184173583984375,
72.57793426513672,
19.346302032470703,
-54.524818420410156,
4.904023170471191,
-3.475163459777832,
63.915382385253906,
40.36482620239258,
-38.83018112182617,
22.593263... |
[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] | [
-0.46105000376701355,
-0.09639500081539154,
-0.053686000406742096,
1.9259870052337646,
0.0009030000073835254,
-0.01980300061404705,
2.3603060245513916,
-1.3252910375595093,
0.015848999843001366,
-2.1321029663085938,
-1.3061449527740479,
0.2870759963989258,
-1.811560034751892,
1.06828498840... | [
-284247.21875
] | [
-9.490477561950684,
-33.72881317138672,
28.585342407226562,
62.87246322631836,
-74.858154296875,
35.226646423339844,
-83.25039672851562,
77.1800537109375,
-18.86574363708496,
-35.143070220947266,
47.07108688354492,
-28.274404525756836,
13.139071464538574,
-21.629907608032227,
-63.9663658... |
[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] | [
-3.1117920875549316,
-0.30495500564575195,
-0.05638999864459038,
-0.7906879782676697,
0.2534469962120056,
0.06302899867296219,
1.6856549978256226,
0.007565999869257212,
-0.16944199800491333,
-3.186448097229004,
-0.3241859972476959,
0.9164739847183228,
-3.4017739295959473,
0.804404020309448... | [
-284313.09375
] | [
-57.05155944824219,
64.77027130126953,
-98.84468078613281,
32.47053146362305,
-52.03447341918945,
13.13453483581543,
53.70390701293945,
9.656807899475098,
13.709525108337402,
-24.22539520263672,
-17.155149459838867,
123.30020141601562,
21.278287887573242,
-36.76262283325195,
-8.339081764... |
[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] | [
-1.1377309560775757,
0.07231800258159637,
0.09733600169420242,
1.2697639465332031,
-0.8636929988861084,
0.7113720178604126,
0.7518230080604553,
1.3825639486312866,
-0.516755998134613,
-2.6486001014709473,
0.5497819781303406,
1.0742119550704956,
-1.0688199996948242,
-1.7875430583953857,
-... | [
-284234.90625
] | [
33.83815002441406,
-34.047611236572266,
-95.1414566040039,
2.318850517272949,
83.95744323730469,
42.315589904785156,
5.949638843536377,
16.257434844970703,
79.84880065917969,
4.046084403991699,
-45.37009811401367,
-40.47484588623047,
-5.451558589935303,
-16.908634185791016,
11.2782955169... |
[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] | [
-2.5217299461364746,
-0.7745429873466492,
0.3032990097999573,
-0.43228599429130554,
-0.11582499742507935,
-0.17723500728607178,
2.8724050521850586,
-0.609745979309082,
0.05521399900317192,
-2.346893072128296,
-0.5846149921417236,
1.4137409925460815,
-2.8773438930511475,
0.1666020005941391,... | [
-284222.03125
] | [
-43.777099609375,
-22.430484771728516,
-43.29087448120117,
79.82815551757812,
-43.742774963378906,
-12.185809135437012,
101.3265151977539,
53.327640533447266,
65.40554809570312,
-23.932966232299805,
-5.189608097076416,
-35.30010223388672,
15.522588729858398,
-43.405582427978516,
39.58040... |
[H+:6].[H:5]/[C:1](=[C:2](/[N-:11][O:14][H:9])\[N:10]([H:7])[C:3](=[O:13])[H:8])/[O:12][H:4] | [
1.7570430040359497,
-0.1274919956922531,
0.7033010125160217,
0.44998300075531006,
0.25473299622535706,
0.04131999984383583,
-1.528251051902771,
-1.2160600423812866,
-0.16528800129890442,
2.932529926300049,
0.5360109806060791,
-0.7985569834709167,
1.3356250524520874,
-1.1548689603805542,
... | [
-284254.96875
] | [
1.3158546686172485,
3.4425487518310547,
67.25501251220703,
13.961899757385254,
-30.778980255126953,
1.4313607215881348,
101.46833038330078,
-87.3486099243164,
-46.286861419677734,
-8.79870891571045,
-14.878325462341309,
14.61573600769043,
52.573509216308594,
53.707393646240234,
-39.72104... |
[H+:9].[H:4][C:1]([H:5])([H:6])/[N:10]=[C:2](\[N:11]([H:7])[O:12][H:8])/[O:13][C-:3]=[O:14] | [
2.859049081802368,
0.009646999649703503,
0.36793801188468933,
0.49637800455093384,
-0.19120800495147705,
-0.18214599788188934,
-1.5426609516143799,
-1.28439199924469,
0.16344699263572693,
3.1949470043182373,
1.1625330448150635,
-0.0849749967455864,
3.697113037109375,
-0.7429429888725281,
... | [
-284188.4375
] | [
38.08427047729492,
61.006553649902344,
-9.860031127929688,
80.95930480957031,
25.1005916595459,
-19.14912986755371,
-79.5517578125,
127.54023742675781,
18.870832443237305,
-22.03000831604004,
-70.46849060058594,
14.536543846130371,
-21.623497009277344,
38.787193298339844,
22.261600494384... |
[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] | [
1.3819290399551392,
-0.15531599521636963,
-0.15421399474143982,
-0.760915994644165,
0.7416700124740601,
0.09889400005340576,
-2.172837018966675,
0.11427199840545654,
0.016690000891685486,
1.3212440013885498,
-1.280663013458252,
1.6524150371551514,
2.9215760231018066,
-0.06554599851369858,
... | [
-284243.875
] | [
69.2051010131836,
-25.296518325805664,
-50.646766662597656,
-116.17401885986328,
-80.21752166748047,
-18.853349685668945,
-2.8827130794525146,
-8.870200157165527,
25.702966690063477,
20.733291625976562,
30.44114875793457,
-13.860629081726074,
-106.27769470214844,
-69.7509994506836,
-38.3... |
[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] | [
0.4309999942779541,
-0.23768800497055054,
1.0527249574661255,
1.5967810153961182,
-0.28720900416374207,
-0.06701599806547165,
-1.7861560583114624,
-0.905676007270813,
0.17749999463558197,
-1.4154679775238037,
1.9283030033111572,
0.9749019742012024,
0.5832930207252502,
-1.2971279621124268,
... | [
-284242.8125
] | [
27.131187438964844,
-53.146728515625,
-47.807212829589844,
16.776363372802734,
96.00345611572266,
-32.33555221557617,
-30.335023880004883,
28.739791870117188,
-156.11709594726562,
30.64748191833496,
-18.21872329711914,
-62.81809616088867,
-25.664575576782227,
18.896705627441406,
21.99972... |
[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] | [
-0.2347629964351654,
-0.4909589886665344,
0.5385689735412598,
1.3410810232162476,
-0.8271899819374084,
0.810886025428772,
2.1219520568847656,
-0.09303499758243561,
-0.28842398524284363,
-0.6963269710540771,
1.070199966430664,
-0.9006239771842957,
-0.05241899937391281,
1.2671960592269897,
... | [
-284186.03125
] | [
21.044872283935547,
-56.3585205078125,
-5.518002510070801,
-40.59322738647461,
80.25814056396484,
56.04417037963867,
43.483055114746094,
-71.47225189208984,
-55.525657653808594,
-35.19391632080078,
87.35494232177734,
74.87442779541016,
69.6404800415039,
27.388023376464844,
55.06483840942... |
[H+:4].[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:5] | [
-2.1389269828796387,
-0.3626289963722229,
-0.2843399941921234,
0.9333230257034302,
-0.27490898966789246,
-0.5692700147628784,
2.27291202545166,
0.031217999756336212,
0.17632299661636353,
-1.041774034500122,
0.7609699964523315,
1.3478269577026367,
-2.94315505027771,
-0.8993350267410278,
-... | [
-284163.21875
] | [
114.18270111083984,
-70.87883758544922,
43.85124969482422,
22.442264556884766,
-44.00859069824219,
-9.11856746673584,
10.609304428100586,
57.56802749633789,
23.072673797607422,
8.45222282409668,
90.78596496582031,
-101.15021514892578,
-89.14080810546875,
-66.21218872070312,
-31.713739395... |
[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] | [
2.1628990173339844,
-0.20090900361537933,
-0.08438099920749664,
-0.7007589936256409,
-1.057379961013794,
-0.4765869975090027,
-2.127441883087158,
0.7365610003471375,
-0.02314699999988079,
2.709041118621826,
1.6246789693832397,
-0.09067200124263763,
2.3362491130828857,
-1.2770639657974243,
... | [
-284305.0625
] | [
4.833427906036377,
-20.5224666595459,
-9.52806568145752,
-3.1121506690979004,
-17.868392944335938,
-35.78324508666992,
2.157691478729248,
40.21987533569336,
0.8672656416893005,
1.3156933784484863,
-11.005752563476562,
-9.27713680267334,
0.6505473256111145,
17.6610164642334,
-0.8282971978... |
[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] | [
2.4399120807647705,
0.5722290277481079,
0.03753399848937988,
-0.4853860139846802,
-0.7972890138626099,
0.5953429937362671,
-2.3480749130249023,
0.2217170000076294,
-0.40283000469207764,
1.902008056640625,
-1.1996990442276,
-0.522117018699646,
2.994797945022583,
1.4837590456008911,
0.0572... | [
-284235.75
] | [
-13.229540824890137,
-9.863122940063477,
-35.704368591308594,
-76.48196411132812,
-85.43395233154297,
106.77363586425781,
12.81197738647461,
28.206422805786133,
109.0905532836914,
98.64330291748047,
41.435630798339844,
45.910396575927734,
16.850740432739258,
11.381084442138672,
14.491965... |
[H+:4].[H+:5].[H+:6].[H:9][C+:3]([N-:11][C+:2]([N:10]([H:7])[O:13][H:8])[O:12][C-3:1])[O-:14] | [
-0.9565899968147278,
1.7024060487747192,
-0.18286700546741486,
0.4783399999141693,
-0.09581699967384338,
-0.26437801122665405,
-1.7251570224761963,
-0.9527300000190735,
-0.09561900049448013,
-1.0337159633636475,
2.851119041442871,
-1.2793699502944946,
-1.291875958442688,
1.9394090175628662... | [
-284103.5
] | [
-51.010169982910156,
44.13340377807617,
10.69296932220459,
-28.591588973999023,
18.076242446899414,
19.29877281188965,
-17.04947853088379,
-50.2435188293457,
-110.5828628540039,
11.156907081604004,
-72.24945831298828,
84.19068908691406,
18.03187370300293,
-4.731016635894775,
-110.6716995... |
[H+:4].[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] | [
1.9738620519638062,
-0.765936017036438,
0.4249359965324402,
0.6492660045623779,
-0.0428210012614727,
-0.19398699700832367,
-2.444993019104004,
0.012771000154316425,
-0.06267700344324112,
2.9186151027679443,
1.3982319831848145,
-0.3031429946422577,
2.1092019081115723,
-1.8368829488754272,
... | [
-284151.46875
] | [
-26.632505416870117,
69.07176208496094,
-56.88304901123047,
26.072500228881836,
20.477500915527344,
-34.56963348388672,
-24.682649612426758,
116.6993408203125,
50.448490142822266,
-12.345680236816406,
-126.79239654541016,
58.63924789428711,
4.909848213195801,
75.49565124511719,
37.749629... |
[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] | [
-3.0171871185302734,
-0.5496019721031189,
-0.12766200304031372,
0.21594899892807007,
0.33959200978279114,
0.06174299865961075,
1.661816954612732,
-0.24670200049877167,
-0.1779720038175583,
-2.569988965988159,
-1.4229919910430908,
-0.878275990486145,
-3.16812801361084,
-1.0154659748077393,
... | [
-284268.34375
] | [
-17.863147735595703,
-9.791152000427246,
-28.12236976623535,
1.6945228576660156,
-124.50040435791016,
-38.10993194580078,
-68.68234252929688,
-59.25495529174805,
83.54510498046875,
-44.050994873046875,
57.33965301513672,
35.173194885253906,
-10.839488983154297,
-7.983250617980957,
-2.012... |
[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] | [
-1.3127100467681885,
0.12687599658966064,
0.020903000608086586,
-0.05344200134277344,
-0.34841498732566833,
0.6187999844551086,
1.185067057609558,
0.2814300060272217,
-0.024196000769734383,
-2.0301949977874756,
1.6977980136871338,
-0.9298250079154968,
-0.7664200067520142,
2.107856988906860... | [
-284337.25
] | [
-38.792503356933594,
19.87925910949707,
-37.635746002197266,
11.184500694274902,
15.950177192687988,
1.555886149406433,
17.982362747192383,
42.246917724609375,
19.107254028320312,
11.617669105529785,
4.423280715942383,
40.55731201171875,
29.012126922607422,
18.26087760925293,
1.944208145... |
[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] | [
-2.293674945831299,
-0.7920330166816711,
-0.2647840082645416,
0.6538789868354797,
1.2737419605255127,
0.20625999569892883,
2.412959098815918,
-0.4603540003299713,
-0.019355999305844307,
-2.8879969120025635,
1.5592520236968994,
0.5003690123558044,
-2.2724530696868896,
-2.053278923034668,
... | [
-284160.9375
] | [
-2.2145349979400635,
69.7571792602539,
109.17680358886719,
-62.06260299682617,
-30.49395179748535,
18.238601684570312,
3.9701051712036133,
102.58697509765625,
10.179830551147461,
0.8939430713653564,
-105.97990417480469,
-26.524274826049805,
-50.805946350097656,
77.30691528320312,
-3.4225... |
[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] | [
-1.3520809412002563,
-0.22514300048351288,
-0.04337099939584732,
-0.7574059963226318,
1.2052210569381714,
-0.3972429931163788,
2.0833640098571777,
-0.48587700724601746,
0.46406200528144836,
-2.993558883666992,
0.5808299779891968,
0.27975699305534363,
-1.2396730184555054,
1.9802229404449463... | [
-284296.96875
] | [
37.121849060058594,
-129.69216918945312,
-5.96661376953125,
-80.08698272705078,
-13.172025680541992,
9.129362106323242,
-90.1996078491211,
28.998435974121094,
-92.4226303100586,
16.897096633911133,
-87.82279968261719,
39.84430694580078,
13.199346542358398,
-10.220171928405762,
16.9469642... |
[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] | [
1.328070044517517,
0.2371170073747635,
0.11442100256681442,
-0.06721500307321548,
-0.3948439955711365,
0.4944939911365509,
-1.3350820541381836,
0.22887200117111206,
0.06865499913692474,
3.2287681102752686,
-0.3980180025100708,
-0.3707500100135803,
1.7471259832382202,
-1.6549689769744873,
... | [
-284316.5
] | [
-114.01436614990234,
81.38134002685547,
14.82087230682373,
36.764705657958984,
-17.26121711730957,
-44.653785705566406,
-68.74331665039062,
-7.103146076202393,
-67.85614013671875,
-114.25150299072266,
-35.246620178222656,
-14.882222175598145,
3.057358503341675,
30.937002182006836,
17.527... |
[H:7][C:3]([H:8])([C:2](=[O:13])[N:11]([H:6])[C:1](=[O:12])[N:10]([H:4])[H:5])[O:14][H:9] | [
-1.5184190273284912,
-0.41312500834465027,
-0.05294699966907501,
0.7257369756698608,
0.6726099848747253,
-0.1034189984202385,
1.9784510135650635,
0.016555000096559525,
0.5587199926376343,
-2.8501009941101074,
1.0713529586791992,
0.6876959800720215,
-1.5821800231933594,
1.594789981842041,
... | [
-284358.59375
] | [
-14.56922721862793,
40.9698600769043,
17.518661499023438,
-11.11467170715332,
-48.46543502807617,
-0.8963289260864258,
-4.487367153167725,
34.21714401245117,
-46.821044921875,
38.88957595825195,
-15.929064750671387,
-18.701904296875,
-1.2629516124725342,
-4.372947692871094,
11.9424629211... |
[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] | [
-3.2030279636383057,
-0.5518069863319397,
0.293938010931015,
-0.6652989983558655,
-0.656486988067627,
-0.15640999376773834,
2.674678087234497,
0.4127790033817291,
0.05700499936938286,
-3.163841962814331,
-1.5655699968338013,
-0.2975580096244812,
-4.054385185241699,
-0.021889999508857727,
... | [
-284194.3125
] | [
69.91654205322266,
-32.04297637939453,
-16.639488220214844,
-16.749126434326172,
-183.76385498046875,
-39.21354293823242,
-40.70826721191406,
63.46852493286133,
4.662475109100342,
-4.781208038330078,
39.258644104003906,
38.05918502807617,
12.635608673095703,
6.552661895751953,
16.2582778... |
[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] | [
1.6699990034103394,
-0.05582699924707413,
-0.08447299897670746,
-0.5853360295295715,
0.013279999606311321,
0.8412320017814636,
-2.525852918624878,
0.22450999915599823,
-0.46098899841308594,
3.792325019836426,
0.004902999848127365,
-0.4238530099391937,
3.4509470462799072,
-1.458745956420898... | [
-284285.3125
] | [
56.982723236083984,
81.2403564453125,
-2.1753852367401123,
17.029865264892578,
-27.350200653076172,
5.543988227844238,
90.81748962402344,
-144.59945678710938,
87.40274810791016,
-50.49339294433594,
-7.4092183113098145,
7.5894575119018555,
-17.418027877807617,
-46.20582962036133,
20.28975... |
[H+:4].[H:5][C-:1]([H:6])[O:12][N:10]([H:7])[C:2](=[O:13])[N:11]([H:8])[C:3](=[O:14])[H:9] | [
-2.735218048095703,
0.8607850074768066,
0.5147370100021362,
0.05710100010037422,
-0.19067800045013428,
-0.241115003824234,
2.539630889892578,
-0.37455400824546814,
0.07671099901199341,
-1.82927405834198,
1.8541619777679443,
0.44055798649787903,
-3.135349988937378,
0.5075700283050537,
1.5... | [
-284203.59375
] | [
16.634614944458008,
-8.377232551574707,
-11.491782188415527,
-11.603800773620605,
-89.58602142333984,
83.24958038330078,
89.38833618164062,
135.8908233642578,
14.525894165039062,
-69.14517974853516,
-85.6333999633789,
7.655467510223389,
37.96631622314453,
17.08576202392578,
-54.702301025... |
[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] | [
-1.6276530027389526,
-0.27488601207733154,
0.03977999836206436,
-0.9251469969749451,
1.124614953994751,
-0.1546729952096939,
1.9774760007858276,
-0.32802000641822815,
0.5886480212211609,
0.08709800243377686,
-0.7892730236053467,
-0.6513140201568604,
-0.9669510126113892,
1.6871600151062012,... | [
-284324.6875
] | [
58.112728118896484,
18.122915267944336,
2.0781619548797607,
-32.817264556884766,
9.222164154052734,
3.9574642181396484,
9.089599609375,
31.623382568359375,
-10.646368980407715,
-13.858439445495605,
-8.611527442932129,
-15.242109298706055,
-6.437201023101807,
-11.074023246765137,
-33.5885... |
[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] | [
-2.98887300491333,
-0.2599950134754181,
-0.05408899858593941,
-0.6457890272140503,
-0.9609019756317139,
0.08600100129842758,
2.388361930847168,
0.5123800039291382,
-0.08131399750709534,
-3.2286999225616455,
-1.2644230127334595,
-0.42569199204444885,
-3.510512113571167,
0.4406450092792511,
... | [
-284272.03125
] | [
-11.924853324890137,
2.337191581726074,
-3.004767417907715,
-17.7445011138916,
-18.2602596282959,
-7.007430553436279,
34.77663040161133,
-20.513511657714844,
-4.6525983810424805,
1.8755241632461548,
4.092620372772217,
10.056352615356445,
-4.659488201141357,
-0.31172508001327515,
3.002821... |
[H:9][C:3](=[O:14])[N:11](/[C:2](=[N:10]\[O:12][H:7])/[C:1]([H:4])([H:5])[H:6])[O:13][H:8] | [
-1.7109060287475586,
-1.6215840578079224,
0.19031600654125214,
-1.068310022354126,
-0.27548399567604065,
0.16517700254917145,
1.4204440116882324,
0.680387020111084,
0.2783089876174927,
-2.825606107711792,
-1.5643290281295776,
-0.18477900326251984,
-1.4084750413894653,
-1.936282992362976,
... | [
-284241.90625
] | [
37.0653190612793,
-56.555419921875,
15.855942726135254,
27.718276977539062,
50.22291564941406,
-68.01686096191406,
41.65877151489258,
-23.118318557739258,
-14.837959289550781,
54.09054183959961,
-5.388883113861084,
31.3717098236084,
-40.406761169433594,
5.231448650360107,
-59.13871765136... |
[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] | [
2.5841379165649414,
-0.23208799958229065,
0.1599300056695938,
-0.019626999273896217,
1.2911200523376465,
-0.13111500442028046,
-0.3808329999446869,
-1.0368740558624268,
0.6905050277709961,
3.081753969192505,
0.7993209958076477,
0.36018699407577515,
3.5119669437408447,
-0.8152740001678467,
... | [
-284192.90625
] | [
53.82231140136719,
-41.76805877685547,
-8.737581253051758,
-56.03994369506836,
106.04472351074219,
15.89832878112793,
38.311859130859375,
55.756629943847656,
28.00239372253418,
-42.45479965209961,
-28.382957458496094,
-14.922863960266113,
-58.539947509765625,
23.48299217224121,
31.085510... |
[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] | [
-1.5677330493927002,
1.5464099645614624,
0.307668000459671,
0.43633100390434265,
0.29373300075531006,
-0.011626999825239182,
-1.1348849534988403,
-1.4600739479064941,
0.22068199515342712,
-1.637179970741272,
1.1154299974441528,
1.307677984237671,
-1.7509609460830688,
2.612423896789551,
0... | [
-284310.96875
] | [
-5.939517974853516,
-1.0306884050369263,
1.400033712387085,
8.865927696228027,
1.0143300294876099,
-1.7249153852462769,
-1.0879054069519043,
-2.84100079536438,
1.890470266342163,
-0.25885167717933655,
-0.35328927636146545,
-1.2309937477111816,
-0.2524387538433075,
2.5375988483428955,
0.8... |
[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] | [
2.0400569438934326,
-0.3331330120563507,
-0.38399800658226013,
-1.1046570539474487,
-1.3507109880447388,
0.21145600080490112,
0.1000479981303215,
1.5277830362319946,
-0.0016680000117048621,
2.5128750801086426,
-0.31878000497817993,
0.8001649975776672,
3.0190470218658447,
-0.099334001541137... | [
-284165.21875
] | [
165.01583862304688,
-3.9568002223968506,
39.81377410888672,
-22.977455139160156,
12.888413429260254,
-45.22835922241211,
-36.1372184753418,
56.11128616333008,
15.401899337768555,
-49.95205307006836,
-1.0188170671463013,
-72.52947998046875,
-58.76811599731445,
-9.140535354614258,
-8.69336... |
[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] | [
3.0559589862823486,
-0.6191589832305908,
0.09526299685239792,
-0.19847799837589264,
0.36731401085853577,
0.03552699834108353,
-1.537580966949463,
-0.4380300045013428,
0.047860000282526016,
3.019386053085327,
-1.6036670207977295,
-0.5589470267295837,
3.999423027038574,
0.023878000676631927,... | [
-284297.78125
] | [
42.35727310180664,
-22.950632095336914,
33.738189697265625,
36.42746353149414,
-95.35096740722656,
-16.428476333618164,
51.358642578125,
68.69513702392578,
-0.17826209962368011,
-0.7539236545562744,
56.75667953491211,
18.910152435302734,
-22.704856872558594,
-34.29645919799805,
-1.732119... |
[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] | [
1.8498589992523193,
0.24906599521636963,
0.5852370262145996,
0.43142399191856384,
0.34602200984954834,
0.16041199862957,
-1.3332509994506836,
-1.3443880081176758,
-0.06687500327825546,
2.7695610523223877,
-0.039475999772548676,
-1.1070870161056519,
2.0010929107666016,
-0.20657600462436676,... | [
-284305.5
] | [
20.658641815185547,
51.112037658691406,
14.869176864624023,
-9.275614738464355,
36.97270202636719,
-4.280030250549316,
7.171283721923828,
29.22319984436035,
14.70945930480957,
3.3775930404663086,
14.885286331176758,
-19.466094970703125,
-7.845407485961914,
-5.251340866088867,
0.531164824... |
[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] | [
2.6968159675598145,
0.7095720171928406,
0.24953599274158478,
0.6979939937591553,
-0.5392799973487854,
-0.0725570023059845,
-1.6567070484161377,
0.02498999983072281,
0.10739800333976746,
2.8533248901367188,
1.7489739656448364,
-0.6742810010910034,
2.596204996109009,
1.3460739850997925,
1.... | [
-284174.5
] | [
-22.80685043334961,
65.18146514892578,
13.515865325927734,
72.33722686767578,
-43.088470458984375,
-13.993236541748047,
-64.05443572998047,
12.683515548706055,
-66.4285659790039,
8.679329872131348,
-81.41735076904297,
74.39915466308594,
27.496442794799805,
-42.202335357666016,
-97.045135... |
[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] | [
-1.5460879802703857,
1.4821720123291016,
0.38266798853874207,
-0.7610740065574646,
0.4219149947166443,
-0.2577059864997864,
2.022367000579834,
-0.5738229751586914,
0.20129799842834473,
-0.9875950217247009,
2.556101083755493,
0.6909239888191223,
-1.783905029296875,
0.8397939801216125,
1.4... | [
-284243.53125
] | [
-20.71639633178711,
-0.5185725688934326,
76.29179382324219,
27.454389572143555,
-29.601587295532227,
5.909694671630859,
16.60521697998047,
41.19697952270508,
50.75272750854492,
-37.94498062133789,
-75.58960723876953,
-32.18239974975586,
7.61667537689209,
51.52863693237305,
-52.0800285339... |
[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] | [
-2.4391279220581055,
-1.1044750213623047,
0.23636700212955475,
-0.23609599471092224,
-0.08383499830961227,
-0.043428998440504074,
1.1788330078125,
-0.5845959782600403,
0.007911000400781631,
-2.783802032470703,
-2.119745969772339,
0.021942000836133957,
-3.096451997756958,
-0.380477011203765... | [
-284262.25
] | [
9.687594413757324,
1.3310070037841797,
-9.399069786071777,
-10.424798965454102,
-17.07020378112793,
-7.223025798797607,
-11.086400985717773,
48.413597106933594,
-0.3190404176712036,
2.526637077331543,
4.7173848152160645,
4.724933624267578,
2.618256092071533,
-2.5743582248687744,
1.395407... |
[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] | [
-0.5813210010528564,
-0.4586560130119324,
0.03424600139260292,
1.7123240232467651,
-0.8030800223350525,
0.18598200380802155,
1.118217945098877,
1.3471269607543945,
0.06511499732732773,
-2.334156036376953,
1.190466046333313,
0.3859660029411316,
-3.5637869834899902,
0.14556799829006195,
0.... | [
-284302.90625
] | [
-35.01044464111328,
13.9722900390625,
-5.941917896270752,
-2.492302894592285,
-8.35916519165039,
57.2402458190918,
-7.777510643005371,
-35.72699737548828,
33.58316421508789,
7.877374649047852,
9.116374015808105,
9.533924102783203,
-14.91561508178711,
-7.609572410583496,
4.378777027130127... |
[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] | [
-1.4543819427490234,
-1.5203880071640015,
-0.592851996421814,
0.9606050252914429,
-0.2499060034751892,
0.7947869896888733,
-1.3768099546432495,
0.9580259919166565,
-0.3936940133571625,
-2.327275037765503,
-1.4903090000152588,
-1.2225019931793213,
-0.5943639874458313,
-1.717149019241333,
... | [
-284272.53125
] | [
-1.3560148477554321,
-14.25047779083252,
9.890519142150879,
12.262812614440918,
-5.650528430938721,
-17.598876953125,
-20.314281463623047,
-4.468491554260254,
-20.04865074157715,
-8.425668716430664,
9.097454071044922,
-4.326577186584473,
12.203107833862305,
-4.962011337280273,
-8.6454620... |
[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] | [
0.8119419813156128,
0.26276499032974243,
0.032993000000715256,
-1.3621159791946411,
0.8449699878692627,
-0.05310000106692314,
-2.5109519958496094,
0.06329400092363358,
0.28321799635887146,
3.2983689308166504,
-0.21895399689674377,
-0.8029710054397583,
1.0090149641036987,
-1.613909959793090... | [
-284213.4375
] | [
-4.130650043487549,
128.2487030029297,
-48.76115798950195,
-28.200613021850586,
17.311237335205078,
61.19797134399414,
-121.70011901855469,
-135.92955017089844,
-37.272911071777344,
-22.286008834838867,
-42.75707244873047,
76.3436279296875,
74.00916290283203,
42.59756088256836,
-35.08662... |
[H:9][C:3](=[O:14])[O:13]/[C:1](=[N:11]/[N:10]([H:4])[H:5])/[C:2]([H:6])([H:7])[O:12][H:8] | [
-0.33706799149513245,
-0.47970300912857056,
0.27885499596595764,
-0.26949000358581543,
0.9177550077438354,
0.8402829766273499,
1.902959942817688,
-0.688431978225708,
-0.08526699990034103,
-3.3638079166412354,
-0.6894739866256714,
-0.4185029864311218,
-2.5614330768585205,
0.717104971408844,... | [
-284300.15625
] | [
-51.61859893798828,
3.793329954147339,
-18.962438583374023,
26.94595718383789,
-20.752798080444336,
27.668977737426758,
30.07177734375,
5.540660858154297,
30.09649085998535,
33.13267517089844,
5.840898036956787,
-3.3889970779418945,
15.21385669708252,
-8.341763496398926,
-0.7034420967102... |
[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] | [
2.583730936050415,
-0.9424430131912231,
-0.3347559869289398,
-0.190653994679451,
0.701898992061615,
-0.04089700058102608,
-1.8347970247268677,
-0.8595679998397827,
0.4137269854545593,
2.840635061264038,
-1.7762980461120605,
0.1698330044746399,
1.9737099409103394,
-1.3343729972839355,
-1.... | [
-284274.8125
] | [
-24.349502563476562,
23.47716522216797,
-10.465728759765625,
-24.790212631225586,
103.1727523803711,
-14.711357116699219,
-50.08835983276367,
46.5618782043457,
-51.89516830444336,
5.989901065826416,
-66.48721313476562,
58.274940490722656,
-9.35106086730957,
18.375141143798828,
-0.9909538... |
[H:7][C:2]1([O:12][N:10]([C:3](=[O:13])[N:11]([O:14]1)[H:9])[H:8])[C:1]([H:4])([H:5])[H:6] | [
1.6070480346679688,
-0.26056599617004395,
1.097594976425171,
1.3448679447174072,
-0.013555999845266342,
-0.2588300108909607,
-1.1875929832458496,
0.015713000670075417,
0.0949689969420433,
2.272136926651001,
0.5164769887924194,
1.672224998474121,
2.0581600666046143,
-1.1406090259552002,
1... | [
-284226.09375
] | [
27.792871475219727,
46.93790817260742,
107.75432586669922,
31.022438049316406,
55.83792495727539,
-140.1714324951172,
-112.90997314453125,
64.40544128417969,
1.9804491996765137,
-26.985538482666016,
-32.714874267578125,
-37.59903335571289,
72.51653289794922,
-89.61117553710938,
6.2256994... |
[H:8][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])[H:9] | [
-3.1133949756622314,
-0.12282700091600418,
0.3855440020561218,
0.1833920031785965,
0.37861400842666626,
-0.1405780017375946,
1.990028977394104,
-0.9644550085067749,
-0.10842200368642807,
-3.8535940647125244,
0.22734299302101135,
-0.4089379906654358,
-3.521449089050293,
-1.03984797000885,
... | [
-284242.96875
] | [
-17.887155532836914,
33.9095344543457,
-84.64519500732422,
19.61187171936035,
-42.35688781738281,
-5.149871349334717,
-30.8204345703125,
-14.591879844665527,
14.542503356933594,
16.74158477783203,
-6.646083354949951,
15.8734712600708,
1.9826797246932983,
-28.529966354370117,
17.718671798... |
[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] | [
-2.597562074661255,
0.6499059796333313,
0.29642900824546814,
-0.7296910285949707,
-0.47231999039649963,
-0.1012360006570816,
1.5241119861602783,
0.2819780111312866,
-0.027349000796675682,
-3.2765650749206543,
-0.18247100710868835,
-0.39035001397132874,
-2.8098978996276855,
0.35150998830795... | [
-284305.75
] | [
-59.32682418823242,
37.736202239990234,
-37.919986724853516,
-31.746257781982422,
-149.08621215820312,
-17.287527084350586,
63.41655349731445,
-24.329666137695312,
1.3303477764129639,
49.73448181152344,
65.82618713378906,
47.5388069152832,
23.637956619262695,
30.35887336730957,
-86.60586... |
[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] | [
-2.968411922454834,
0.967024028301239,
0.046519000083208084,
-0.30897799134254456,
-1.010949969291687,
-0.646793007850647,
2.256287097930908,
0.11532899737358093,
-0.11760900169610977,
-3.418895959854126,
1.984004020690918,
0.21623800694942474,
-3.6306090354919434,
-0.040247999131679535,
... | [
-284233.25
] | [
56.5168342590332,
-46.94102478027344,
21.464815139770508,
38.86984634399414,
-3.519619941711426,
19.207822799682617,
12.929887771606445,
47.535438537597656,
37.13776779174805,
20.766008377075195,
-28.056354522705078,
-3.172899007797241,
30.669145584106445,
63.601234436035156,
-6.84924650... |
[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] | [
-0.795769989490509,
0.2888619899749756,
1.0307589769363403,
-0.3341279923915863,
1.416113018989563,
0.21051199734210968,
1.2794339656829834,
-0.9839910268783569,
-0.28093498945236206,
-2.6034250259399414,
-1.2294319868087769,
-0.8285729885101318,
-0.35873401165008545,
0.15716500580310822,
... | [
-284258.1875
] | [
-23.706409454345703,
-48.311866760253906,
1.6758402585983276,
-23.050804138183594,
29.667652130126953,
67.1458511352539,
21.89910888671875,
69.36148071289062,
21.873090744018555,
15.911173820495605,
14.047676086425781,
-2.6462769508361816,
-18.896053314208984,
-0.014095854945480824,
-17.... |
[H:8][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])[H:9] | [
-3.12362003326416,
-0.0868929997086525,
0.27839699387550354,
0.16595199704170227,
0.2701750099658966,
0.031957998871803284,
2.0659279823303223,
-0.8955010175704956,
0.0061090001836419106,
-3.1841299533843994,
0.9954140186309814,
0.376569002866745,
-3.823322057723999,
-0.7712209820747375,
... | [
-284234.875
] | [
23.50238037109375,
-67.85881805419922,
19.782339096069336,
-80.9332275390625,
22.440231323242188,
-26.755422592163086,
-10.155391693115234,
-43.978031158447266,
-37.972862243652344,
-19.34632682800293,
-4.873500347137451,
-11.60639762878418,
-10.204536437988281,
30.078210830688477,
-2.12... |
[H+:6].[H:5]/[C:1](=[C:2](/[N-:11][O:14][H:9])\[N:10]([H:7])[C:3](=[O:13])[H:8])/[O:12][H:4] | [
1.6931209564208984,
-0.2851809859275818,
0.7797480225563049,
0.40360701084136963,
0.3241330087184906,
0.3261620104312897,
-1.3261549472808838,
-1.291990041732788,
-0.3012950122356415,
2.283453941345215,
0.3777939975261688,
-1.0111130475997925,
1.4683549404144287,
-1.2637890577316284,
1.3... | [
-284257.25
] | [
52.51758575439453,
43.84490203857422,
60.48690414428711,
-62.215084075927734,
66.41090393066406,
-55.96159744262695,
-23.917129516601562,
-16.451717376708984,
-37.5389518737793,
17.767271041870117,
-47.420936584472656,
31.241798400878906,
14.527264595031738,
32.11705017089844,
-36.226634... |
[H:7][C:2](=[N:10][O:13][C:3](=[O:14])[N:11]([H:8])[H:9])[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.725316047668457,
0.8531590104103088,
0.1823209971189499,
-1.334578037261963,
-0.8777639865875244,
0.04353399947285652,
1.9606029987335205,
0.01985199935734272,
-0.001521000056527555,
-3.713279962539673,
1.3369929790496826,
0.08715999871492386,
-2.0406439304351807,
1.219385027885437,
-... | [
-284275.53125
] | [
12.029208183288574,
62.47036361694336,
-46.591495513916016,
59.245113372802734,
-51.75723648071289,
-65.73307037353516,
-10.365257263183594,
-116.00481414794922,
-0.06307145208120346,
1.1790001392364502,
-35.212154388427734,
-4.295966148376465,
-16.620222091674805,
17.715843200683594,
-1... |
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[C:1](=[O:12])[N:11]([H:6])[N:10]([H:4])[H:5] | [
-0.9163709878921509,
0.6241390109062195,
-0.1035889983177185,
0.5411880016326904,
1.2252639532089233,
-0.2794159948825836,
2.1571829319000244,
-0.47232601046562195,
0.2714250087738037,
-2.9640591144561768,
-0.5854589939117432,
0.0884459987282753,
-2.1360409259796143,
-1.7352169752120972,
... | [
-284319.625
] | [
6.9251508712768555,
21.587736129760742,
10.459019660949707,
16.363149642944336,
-11.608970642089844,
-25.347414016723633,
37.61497497558594,
20.86368751525879,
-1.6026300191879272,
56.657718658447266,
-61.49995040893555,
15.164244651794434,
-3.2368314266204834,
35.34048843383789,
-84.487... |
[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] | [
-2.518294095993042,
-0.3124980032444,
0.32901400327682495,
0.45854800939559937,
1.0198880434036255,
0.06359600275754929,
1.2112380266189575,
-1.2759840488433838,
0.3734549880027771,
-2.6589550971984863,
-1.4169319868087769,
0.4334779977798462,
-2.360866069793701,
0.14818400144577026,
1.3... | [
-284273.40625
] | [
17.336135864257812,
-31.27383804321289,
4.9178571701049805,
41.48316192626953,
-11.061073303222656,
-3.764195680618286,
-35.65182113647461,
0.6426569223403931,
-6.207547664642334,
-28.881284713745117,
24.443281173706055,
3.335158348083496,
5.6534576416015625,
-11.697075843811035,
-25.749... |
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[N:10]([C:2](=[O:12])[C:1]([H:4])([H:5])[H:6])[O:13][H:7] | [
-1.9751399755477905,
1.3144420385360718,
0.21006600558757782,
-1.4601759910583496,
0.018897000700235367,
0.10815399885177612,
0.9368069767951965,
0.8895800113677979,
-0.480320006608963,
-3.1689469814300537,
1.3014429807662964,
0.2591570019721985,
-1.6295709609985352,
1.9687039852142334,
... | [
-284256.03125
] | [
-77.6609115600586,
85.44354248046875,
49.33634567260742,
32.66659164428711,
-70.3941421508789,
-27.590736389160156,
42.24220275878906,
-23.819421768188477,
30.701536178588867,
62.30439376831055,
-2.236933946609497,
-8.848570823669434,
-8.909688949584961,
-13.400237083435059,
46.034019470... |
[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] | [
-1.4421759843826294,
1.1474889516830444,
0.4190230071544647,
0.6584219932556152,
-0.4206649959087372,
1.0463019609451294,
1.6047760248184204,
0.03370799869298935,
-0.08610200136899948,
-0.5938190221786499,
1.9207899570465088,
0.7570620179176331,
-2.316356897354126,
1.122849941253662,
0.8... | [
-284245.34375
] | [
153.15313720703125,
161.02000427246094,
-30.258642196655273,
-59.11988067626953,
108.5481948852539,
-21.833248138427734,
-119.69294738769531,
21.060226440429688,
-31.03786277770996,
-49.782508850097656,
-26.82821273803711,
19.865751266479492,
-98.73219299316406,
24.525070190429688,
53.22... |
[H:9][C:3](=[O:14])[N:11]([H:8])[C:2](=[O:13])[N:10]([H:7])[O:12][C:1]([H:4])([H:5])[H:6] | [
-3.0413599014282227,
0.46602699160575867,
0.19939100742340088,
0.017573999240994453,
0.19316799938678741,
0.1939450055360794,
2.720381021499634,
-0.3655950129032135,
-0.0007200000109151006,
-1.9703459739685059,
0.9865760207176208,
0.5620660185813904,
-3.6609530448913574,
0.1258980035781860... | [
-284244.78125
] | [
88.44281005859375,
31.753793716430664,
-4.024702548980713,
-3.8709099292755127,
-81.95384216308594,
-62.92402648925781,
-78.60138702392578,
-50.631561279296875,
70.12975311279297,
-99.54778289794922,
2.7044925689697266,
-8.937305450439453,
12.531795501708984,
1.8063386678695679,
-28.1623... |
[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] | [
-3.0139999389648438,
-0.5195149779319763,
0.0692489966750145,
0.2765510082244873,
0.39604100584983826,
-0.040546998381614685,
1.643239974975586,
-0.2974199950695038,
0.005781000014394522,
-3.068263053894043,
-1.1357300281524658,
-0.8515869975090027,
-2.876396894454956,
-1.2215989828109741,... | [
-284331.46875
] | [
2.286623477935791,
-5.86560583114624,
-11.014195442199707,
-4.2010674476623535,
-11.15964126586914,
0.14465712010860443,
-4.335343837738037,
22.28241729736328,
6.830313682556152,
-8.626077651977539,
13.009020805358887,
6.551908016204834,
-3.587419271469116,
-1.3565946817398071,
10.879394... |
[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] | [
2.968764066696167,
-0.3274640142917633,
-0.012755000032484531,
0.6812649965286255,
0.09846500307321548,
0.022446999326348305,
-1.6782000064849854,
0.9879630208015442,
0.18589499592781067,
3.884521961212158,
0.23585499823093414,
-0.17159199714660645,
2.922084093093872,
-0.7769380211830139,
... | [
-284325.3125
] | [
-5.8042168617248535,
-0.4469098746776581,
4.040717124938965,
-28.090524673461914,
-9.571614265441895,
17.104639053344727,
-24.05615234375,
-9.304031372070312,
-10.82580852508545,
-2.876796007156372,
-0.33192673325538635,
1.303994059562683,
2.2081611156463623,
4.598711013793945,
-3.969659... |
[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] | [
-2.3787150382995605,
-1.16457998752594,
0.18005099892616272,
-0.24412399530410767,
-0.028667999431490898,
-0.07755900174379349,
1.1613080501556396,
-0.46039700508117676,
0.09255900233983994,
-2.7376909255981445,
-2.1984519958496094,
0.13270500302314758,
-2.9842989444732666,
-0.516686022281... | [
-284263.625
] | [
-11.813472747802734,
10.38856029510498,
-1.586562156677246,
-10.46645736694336,
-7.932580471038818,
18.42743492126465,
-11.179790496826172,
-3.3548455238342285,
-11.800468444824219,
10.636847496032715,
3.907054901123047,
-5.356557369232178,
-9.193052291870117,
-4.254512310028076,
4.74551... |
[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] | [
2.911875009536743,
-0.6016299724578857,
0.12737299501895905,
0.7898349761962891,
0.3012920022010803,
-0.15432199835777283,
-1.4701900482177734,
0.8859180212020874,
0.16633500158786774,
3.1343860626220703,
-0.37865200638771057,
1.2409590482711792,
3.2823479175567627,
-1.6817820072174072,
... | [
-284272.125
] | [
17.251461029052734,
-8.38942813873291,
-9.417448043823242,
96.54334259033203,
7.572354316711426,
39.159664154052734,
29.859237670898438,
32.80035400390625,
6.157480239868164,
-1.0999984741210938,
2.9196906089782715,
-45.22148132324219,
5.60209846496582,
54.27580642700195,
0.8585818409919... |
[H:4][C:1]([H:5])([H:6])/[C:2](=[N:10]\[O:12][H:7])/[C:3](=[O:13])[N:11]([H:8])[O:14][H:9] | [
-0.6107000112533569,
-1.4026110172271729,
0.6402170062065125,
-0.5032650232315063,
0.08694999665021896,
0.05391399934887886,
0.8004239797592163,
0.8012890219688416,
0.11741799861192703,
0.3651539981365204,
-1.7686090469360352,
1.1638879776000977,
-0.8985729813575745,
-2.2225589752197266,
... | [
-284255.75
] | [
37.15614318847656,
26.992887496948242,
32.89701843261719,
-29.346662521362305,
-51.42461395263672,
18.91719627380371,
35.06206130981445,
-9.205768585205078,
-0.23312529921531677,
-50.23857498168945,
25.43669891357422,
-12.55387020111084,
3.343118906021118,
-4.948605537414551,
-39.5902481... |
[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] | [
1.1877110004425049,
-0.15136800706386566,
-0.026249999180436134,
-1.6341049671173096,
-0.5472009778022766,
-0.681318998336792,
-0.5275999903678894,
1.3109869956970215,
0.528357982635498,
2.7451961040496826,
0.80315101146698,
-0.8805649876594543,
0.9112200140953064,
-2.1313860416412354,
-... | [
-284231.0625
] | [
169.4176025390625,
67.91157531738281,
-42.21531295776367,
56.417171478271484,
8.334280967712402,
127.1694107055664,
-35.14674377441406,
87.29975891113281,
26.660541534423828,
-15.135910987854004,
13.554123878479004,
11.895584106445312,
-9.557389259338379,
66.62240600585938,
49.4357452392... |
[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] | [
0.9759200215339661,
-0.6019870042800903,
-0.6361749768257141,
0.25675201416015625,
-0.45599299669265747,
0.7698119878768921,
-1.2424900531768799,
0.837680995464325,
-0.6483010053634644,
2.1526899337768555,
0.6839560270309448,
-0.253246009349823,
0.5394139885902405,
0.0017979999538511038,
... | [
-284221.25
] | [
-5.743954658508301,
-69.42330169677734,
38.229095458984375,
85.47188568115234,
-64.34750366210938,
-10.047931671142578,
-18.07948112487793,
-68.91183471679688,
50.09400939941406,
4.282128810882568,
103.67761993408203,
31.264629364013672,
-6.147121906280518,
-25.15142250061035,
-6.2505955... |
[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] | [
1.6382030248641968,
1.5203150510787964,
0.22835199534893036,
-0.025642000138759613,
0.05687600001692772,
-0.3216150104999542,
-2.1399600505828857,
-0.059849999845027924,
-0.11737199872732162,
1.9077420234680176,
0.7745540142059326,
1.0997469425201416,
1.4757109880447388,
2.3695011138916016... | [
-284233.5
] | [
43.77562713623047,
25.964473724365234,
73.01040649414062,
87.71604919433594,
29.544588088989258,
-18.67051124572754,
-7.936744213104248,
-24.96714210510254,
118.76063537597656,
-8.602962493896484,
13.892065048217773,
-52.746742248535156,
5.526102542877197,
-4.726444244384766,
-36.8542594... |
[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] | [
0.7816979885101318,
0.5557100176811218,
0.040908001363277435,
-1.1734910011291504,
-0.7445520162582397,
0.5633559823036194,
-2.149909019470215,
-0.15697099268436432,
-0.42914000153541565,
2.8138298988342285,
-1.478065013885498,
-0.7608479857444763,
2.791795015335083,
0.9850260019302368,
... | [
-284297.9375
] | [
47.254859924316406,
-9.58475399017334,
-2.3051340579986572,
9.67003345489502,
22.45090103149414,
9.757431983947754,
12.370668411254883,
5.7849555015563965,
-0.049212757498025894,
-8.041852951049805,
17.99817657470703,
-5.884664058685303,
14.411332130432129,
25.51764678955078,
14.24023437... |
[H+:6].[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:9] | [
-0.5017129778862,
-0.24883200228214264,
0.13812600076198578,
2.1434669494628906,
0.12026800215244293,
-0.2649720013141632,
2.4915220737457275,
-1.1135300397872925,
-0.16832199692726135,
-2.6606810092926025,
-1.221472978591919,
-0.17839300632476807,
-2.195044994354248,
1.1975129842758179,
... | [
-284197.90625
] | [
88.77816772460938,
-69.21810150146484,
40.21127700805664,
-16.762712478637695,
74.71542358398438,
49.80917739868164,
40.705936431884766,
-110.15901947021484,
-4.317383289337158,
29.495990753173828,
-87.9705581665039,
16.514135360717773,
62.68910598754883,
-48.742923736572266,
-40.0797958... |
[H+:9].[H:8]/[C:3](=[N:11]/[O-:14])/[O:13]/[N:10]=[C:2](\[H:7])/[O:12][C:1]([H:4])([H:5])[H:6] | [
2.428842067718506,
1.1345750093460083,
0.05067700147628784,
1.3454240560531616,
-0.9654030203819275,
-0.06910800188779831,
-2.0032079219818115,
-0.7623630166053772,
0.2198220044374466,
1.531980037689209,
1.371387004852295,
-0.7390130162239075,
2.364741086959839,
1.4634770154953003,
1.122... | [
-284196.125
] | [
38.43854904174805,
-5.8588666915893555,
-19.127197265625,
31.024269104003906,
70.94551849365234,
47.5753059387207,
-7.979738235473633,
-51.703670501708984,
4.832931041717529,
62.233943939208984,
-3.3568625450134277,
53.62700271606445,
-16.524539947509766,
8.78514575958252,
-30.5444965362... |
[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] | [
0.647255003452301,
1.9823260307312012,
0.2787570059299469,
-0.4294939935207367,
-0.3165520131587982,
-0.062474001199007034,
1.9149219989776611,
-0.920985996723175,
0.2370939999818802,
0.18424999713897705,
2.8838460445404053,
0.08122800290584564,
1.4856239557266235,
1.897081971168518,
-0.... | [
-284294.25
] | [
3.1423556804656982,
-81.99026489257812,
18.62554359436035,
38.25678634643555,
7.595698356628418,
20.39375877380371,
-24.6685791015625,
-50.979576110839844,
33.461143493652344,
-22.86196517944336,
44.419593811035156,
5.239946365356445,
14.093132972717285,
-4.273125171661377,
9.15303516387... |
[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] | [
-1.3187329769134521,
0.8630800247192383,
-0.6496620178222656,
0.6388429999351501,
0.7502380013465881,
0.8080419898033142,
1.474053978919983,
-0.25887200236320496,
-0.04263899847865105,
-1.7778940200805664,
-0.4553619921207428,
1.485509991645813,
-2.4197399616241455,
-1.7534619569778442,
... | [
-284323.3125
] | [
-25.35834312438965,
-14.956445693969727,
-10.065512657165527,
4.032237529754639,
-11.640067100524902,
-6.974366188049316,
19.48822593688965,
16.50662612915039,
30.56265640258789,
-0.9715941548347473,
-5.810179233551025,
13.492737770080566,
3.2984204292297363,
6.043829917907715,
-0.639362... |
[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] | [
-1.6623140573501587,
-0.09851600229740143,
-0.4648970067501068,
-0.23320099711418152,
-0.7608759999275208,
-0.2600739896297455,
1.2754340171813965,
1.2993760108947754,
-0.11797700077295303,
-1.3653579950332642,
-0.34842801094055176,
1.5528169870376587,
-1.582885980606079,
1.004901051521301... | [
-284194.96875
] | [
6.783777236938477,
39.11363220214844,
-26.520519256591797,
2.5232434272766113,
69.30705261230469,
-27.03858184814453,
-13.507465362548828,
123.39958953857422,
42.938270568847656,
-102.453369140625,
75.75177001953125,
-55.778839111328125,
-15.529067993164062,
-92.11476135253906,
4.6454858... |
[H+:4].[H:6][C:2]1([O:12][C:1](=[N:11][N-:10][H:5])[O:14][C:3]([O:13]1)([H:8])[H:9])[H:7] | [
-0.6433939933776855,
-0.3844960033893585,
-0.23708200454711914,
1.5504920482635498,
-0.8740059733390808,
0.2715280055999756,
0.9596319794654846,
1.1805009841918945,
0.18495699763298035,
-2.215955972671509,
1.4488719701766968,
-0.15860800445079803,
-3.2560060024261475,
0.46209999918937683,
... | [
-284196.78125
] | [
-18.437746047973633,
45.739994049072266,
1.6798756122589111,
-10.101774215698242,
-68.64641571044922,
53.89722442626953,
57.06555938720703,
76.764404296875,
116.40494537353516,
-34.12860107421875,
-103.44903564453125,
28.90968132019043,
44.68693542480469,
-13.13198184967041,
-77.05240631... |
[H:9][C:3](=[O:14])[N:11](/[C:2](=[N:10]\[O:12][H:7])/[C:1]([H:4])([H:5])[H:6])[O:13][H:8] | [
-0.8356109857559204,
2.060204029083252,
0.11451900005340576,
-0.8931699991226196,
0.6382820010185242,
0.07738199830055237,
1.8211050033569336,
0.5237810015678406,
-0.24988499283790588,
-0.5938130021095276,
2.3774170875549316,
1.1577969789505005,
-1.8310869932174683,
2.637787103652954,
-0... | [
-284241.3125
] | [
-22.36077880859375,
80.97154998779297,
24.86455726623535,
79.10735321044922,
-64.0066909790039,
-43.99459457397461,
-5.385124206542969,
-108.48728942871094,
74.674072265625,
7.788987159729004,
-1.5813825130462646,
-17.185338973999023,
39.16190719604492,
-35.277305603027344,
-3.6417524814... |
[H+:4].[H:5][C:1]1([C:2]([N:11]([C:3](=[O:14])[N:10]1[O-:12])[O:13][H:9])([H:7])[H:8])[H:6] | [
-0.7753829956054688,
1.3868520259857178,
-0.11642099916934967,
0.731552004814148,
1.438467025756836,
0.1404999941587448,
-0.036056000739336014,
-0.6492710113525391,
0.06071000173687935,
-3.0972580909729004,
-0.11175700277090073,
0.85698002576828,
-1.3813819885253906,
2.3135740756988525,
... | [
-284193.8125
] | [
-34.0263557434082,
87.291259765625,
-6.810813903808594,
-38.836883544921875,
-73.632080078125,
52.72462844848633,
39.006919860839844,
-91.01165771484375,
11.354598045349121,
51.54594421386719,
-44.24388122558594,
-107.18161010742188,
24.080591201782227,
-34.63298416137695,
20.07798767089... |
[H:9][C:3](=[O:14])[N:11]([C:2](=[N:10][O:12][H:7])[C:1]([H:4])([H:5])[H:6])[O:13][H:8] | [
1.5000660419464111,
1.6347589492797852,
0.20125000178813934,
0.9360830187797546,
0.27788200974464417,
-0.019819000735878944,
-1.3785370588302612,
-0.7743589878082275,
0.1510149985551834,
2.573396921157837,
1.544273018836975,
0.15727399289608002,
1.1362379789352417,
1.9415249824523926,
1.... | [
-284275.75
] | [
2.7050416469573975,
27.786746978759766,
-15.37938117980957,
5.172316551208496,
20.37739372253418,
4.686096668243408,
34.764259338378906,
66.83346557617188,
-15.902191162109375,
7.434604644775391,
-0.1417684555053711,
8.897611618041992,
5.854777812957764,
8.050016403198242,
8.935302734375... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.