smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-0.4483790099620819,
0.5617849826812744,
0.7560049891471863,
0.38176199793815613,
-1.1842620372772217,
-1.0333720445632935,
-0.8910059928894043,
1.3922450542449951,
1.2926609516143799,
-0.05051400139927864,
-0.17885799705982208,
1.448053002357483,
1.029742956161499,
-1.1694109439849854,
... | [
-891294.9375
] | [
-22.373489379882812,
38.79008102416992,
26.162033081054688,
4.445529460906982,
-3.262057304382324,
1.2430143356323242,
-3.389202117919922,
5.675902843475342,
-5.10170316696167,
-15.350104331970215,
20.3260555267334,
2.6538662910461426,
69.23699188232422,
-180.8913116455078,
-23.496990203... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
1.5431170463562012,
0.0978270024061203,
0.27681899070739746,
1.7560240030288696,
0.11657799780368805,
1.3453099727630615,
2.456928014755249,
0.165460005402565,
-0.30460599064826965,
-1.8635040521621704,
-1.3064409494400024,
-0.0559380017220974,
0.533951997756958,
1.4977129697799683,
-0.1... | [
-891350.8125
] | [
0.8481584787368774,
4.948754787445068,
5.359247207641602,
-1.6244906187057495,
-0.48254141211509705,
-4.978743076324463,
-2.387253522872925,
-0.7270541787147522,
0.19521459937095642,
-3.9235117435455322,
5.796606063842773,
0.7150702476501465,
19.353294372558594,
10.019593238830566,
-1.10... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-1.3284790515899658,
0.08101200312376022,
0.7688599824905396,
2.0867090225219727,
0.16700400412082672,
-0.39353498816490173,
-1.6840020418167114,
0.8466709852218628,
1.4509799480438232,
-0.9566500186920166,
-0.77982097864151,
1.3175920248031616,
3.1845951080322266,
-0.3565259873867035,
-... | [
-891358.125
] | [
-3.504570722579956,
-5.202677249908447,
6.371273040771484,
1.2027426958084106,
-2.4675915241241455,
0.7153026461601257,
1.3523850440979004,
0.016359586268663406,
-2.395500898361206,
0.03940602019429207,
1.7546641826629639,
-2.387061357498169,
9.183886528015137,
-2.747758388519287,
0.5379... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
-0.8720690011978149,
0.3088209927082062,
0.7430449724197388,
-0.15310199558734894,
-0.0579180009663105,
1.473086953163147,
-1.7385549545288086,
0.7429059743881226,
1.2341029644012451,
1.2546180486679077,
-0.9233670234680176,
1.0607140064239502,
-1.4136240482330322,
-1.0612529516220093,
-... | [
-891347.375
] | [
-5.943878173828125,
5.672101974487305,
1.667975902557373,
-9.737382888793945,
6.121391773223877,
0.05764394626021385,
2.0970544815063477,
-1.2941043376922607,
-1.4674369096755981,
10.4210786819458,
-3.6684298515319824,
-7.036295413970947,
-3.6142995357513428,
0.9788193702697754,
0.747926... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
0.3646169900894165,
-0.2968460023403168,
0.2690019905567169,
-2.2241909503936768,
-0.9405909776687622,
1.0606549978256226,
-0.16721299290657043,
-0.98362797498703,
-0.3878749907016754,
0.1965479999780655,
-0.5503979921340942,
1.3097180128097534,
-1.8351600170135498,
-0.6430280208587646,
... | [
-891291.1875
] | [
69.29354858398438,
1.0173288583755493,
-5.2943010330200195,
-4.584392547607422,
-2.9773404598236084,
-6.7317423820495605,
66.60924530029297,
5.448716163635254,
6.493958950042725,
2.471515417098999,
-1.4177201986312866,
-0.6110097169876099,
-195.05712890625,
-50.14279556274414,
2.33512592... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
1.029466986656189,
0.672872006893158,
0.3211210072040558,
1.1801329851150513,
1.0033169984817505,
1.3472059965133667,
0.7960309982299805,
1.5127190351486206,
-0.32795199751853943,
-3.39371395111084,
0.9251019954681396,
0.04330100119113922,
-0.34260401129722595,
-0.44205400347709656,
0.29... | [
-891310.75
] | [
4.249016284942627,
-3.776196002960205,
2.2417283058166504,
-1.086789608001709,
-2.080958127975464,
-3.614154815673828,
-0.36181771755218506,
-2.2022249698638916,
0.3122764825820923,
-17.438915252685547,
-7.704772472381592,
-6.231579780578613,
136.28811645507812,
-32.30158615112305,
33.30... |
[H:2][C:1]([H:3])([H:4])[Cl:5].[Cl:6][Cl:7] | [
2.8171939849853516,
0.13684499263763428,
0.30093199014663696,
2.652492046356201,
0.90898197889328,
1.0523829460144043,
3.3854238986968994,
-0.6881380081176758,
0.7297070026397705,
3.350774049758911,
0.5550010204315186,
-0.5531100034713745,
1.2404119968414307,
-0.4751630127429962,
-0.2489... | [
-891318.1875
] | [
6.345978260040283,
-1.2020833492279053,
0.10696461796760559,
-0.5522000789642334,
-2.206965923309326,
-2.036489963531494,
-1.4784650802612305,
3.090785503387451,
-1.0436564683914185,
-2.2677807807922363,
-1.8426449298858643,
2.8943698406219482,
50.858890533447266,
-33.318233489990234,
-4... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
-1.2127339839935303,
0.07766799628734589,
0.7513769865036011,
-0.4517030119895935,
-0.5797550082206726,
1.1645749807357788,
-1.7878040075302124,
0.5507130026817322,
1.5426980257034302,
1.9701449871063232,
-0.3422969877719879,
0.41606301069259644,
-2.3164188861846924,
-0.8987039923667908,
... | [
-891359.375
] | [
-1.2656066417694092,
-1.5582720041275024,
4.120565414428711,
-2.831549644470215,
1.0214852094650269,
-0.9061214327812195,
1.596673607826233,
-0.906287431716919,
-2.271780490875244,
3.217508316040039,
1.3955904245376587,
-2.538534641265869,
1.4385764598846436,
1.146413803100586,
0.2515126... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
0.896353006362915,
0.5187889933586121,
0.6810600161552429,
-2.45922589302063,
-0.1349409967660904,
-0.8552240133285522,
1.3685280084609985,
1.4667030572891235,
0.9285529851913452,
0.6026719808578491,
-0.01539700012654066,
1.581146001815796,
-1.7970370054244995,
-0.6432809829711914,
0.119... | [
-891221.25
] | [
2.967986822128296,
11.325699806213379,
-6.633790969848633,
6.843547344207764,
-0.6495891809463501,
3.8419535160064697,
-2.6312479972839355,
-4.373105049133301,
0.8185366988182068,
-5.019323348999023,
-4.1826372146606445,
0.6218469142913818,
-239.60618591308594,
-285.31805419921875,
73.16... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
-1.1576759815216064,
0.10195499658584595,
0.7351679801940918,
-0.40229201316833496,
-0.006213999819010496,
1.5104140043258667,
-2.143311023712158,
0.25227299332618713,
1.1701329946517944,
2.0338470935821533,
0.4511910080909729,
1.0144490003585815,
-1.1938639879226685,
-1.3928149938583374,
... | [
-891359.0625
] | [
-1.7188938856124878,
-1.3825807571411133,
3.8745646476745605,
-2.5219366550445557,
0.059860244393348694,
-2.5998308658599854,
3.4439516067504883,
-0.08097735047340393,
-1.7465697526931763,
2.1400418281555176,
-0.4129621684551239,
-3.150228500366211,
-0.4978242814540863,
1.4670052528381348,... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-1.2308429479599,
0.5848990082740784,
0.6027320027351379,
2.566215991973877,
-0.8889769911766052,
-1.0541960000991821,
-0.9497159719467163,
0.263731986284256,
1.6078779697418213,
-1.7900749444961548,
1.5204379558563232,
0.6314240097999573,
2.4467549324035645,
-0.468533992767334,
0.153813... | [
-891340.375
] | [
-3.6742262840270996,
9.376327514648438,
2.8368337154388428,
-0.348919540643692,
0.13567571341991425,
4.461930274963379,
-1.94198477268219,
0.5409988164901733,
-6.466909408569336,
0.8252294659614563,
-5.9050984382629395,
1.1008321046829224,
55.190155029296875,
-31.353818893432617,
4.32869... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
-0.9853010177612305,
0.4596099853515625,
0.5589709877967834,
-0.692870020866394,
1.4740350246429443,
0.3002929985523224,
-1.1490859985351562,
0.3669770061969757,
1.6314719915390015,
2.9892609119415283,
0.6675620079040527,
-1.1539119482040405,
0.3282870054244995,
-0.6314849853515625,
0.10... | [
-891314.3125
] | [
-4.509608745574951,
-6.402358055114746,
7.256576061248779,
0.7718592286109924,
-2.290160655975342,
-1.292658805847168,
0.21456602215766907,
0.3283087909221649,
-4.129409313201904,
15.470125198364258,
3.5638914108276367,
0.7252789735794067,
-123.76216125488281,
-42.27482986450195,
18.4645... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-0.60418301820755,
-0.316648006439209,
0.5098519921302795,
1.1255470514297485,
-0.05208500102162361,
-0.7531200051307678,
-0.09564299881458282,
-1.216194987297058,
0.17332999408245087,
-0.6855229735374451,
-0.2986049950122833,
1.5938800573349,
2.077871084213257,
-0.5622699856758118,
-0.0... | [
-891295.375
] | [
-20.791004180908203,
-3.0167086124420166,
10.194571495056152,
22.65518569946289,
-22.475528717041016,
-38.16858673095703,
-4.533302307128906,
4.295154094696045,
2.126983404159546,
1.8988398313522339,
1.4663281440734863,
-2.8761258125305176,
132.14991760253906,
-106.72119903564453,
1.1874... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-0.6278480291366577,
0.23128600418567657,
0.7553859949111938,
1.9108120203018188,
-1.888964056968689,
-0.5165050029754639,
0.006940999999642372,
-0.538034975528717,
1.1855039596557617,
-1.1119639873504639,
0.8130990266799927,
1.5360369682312012,
1.6701480150222778,
-0.746641993522644,
0.... | [
-891324.9375
] | [
-22.708261489868164,
12.012819290161133,
17.495647430419922,
7.9074530601501465,
-9.039817810058594,
6.6770548820495605,
-15.575994491577148,
8.353620529174805,
1.6991392374038696,
-1.2116410732269287,
1.6225529909133911,
-4.797037601470947,
73.62747192382812,
-73.87733459472656,
-25.750... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
1.1102110147476196,
0.8274279832839966,
0.32859399914741516,
-1.0563520193099976,
-0.8057559728622437,
-0.5773950219154358,
1.5367920398712158,
1.7037279605865479,
-0.15118299424648285,
1.0912549495697021,
0.9513530135154724,
1.4085559844970703,
-2.0652010440826416,
-0.4683780074119568,
... | [
-891194.625
] | [
47.75326919555664,
50.95298767089844,
-18.93289566040039,
-19.681297302246094,
-61.93208694458008,
-13.82767105102539,
14.394429206848145,
0.6914072036743164,
6.651844024658203,
-3.7927098274230957,
-1.7606335878372192,
-2.425231695175171,
-336.5169982910156,
-211.92196655273438,
51.6806... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
-1.2146819829940796,
0.7532709836959839,
0.4423530101776123,
-1.7586549520492554,
1.6451640129089355,
0.13638800382614136,
-1.1211119890213013,
0.7037429809570312,
1.5286999940872192,
2.8544750213623047,
0.468874990940094,
0.21136200428009033,
0.40802401304244995,
0.8249719738960266,
-0.... | [
-891305.75
] | [
-11.805577278137207,
22.822101593017578,
0.455256849527359,
-3.111379861831665,
-4.36619758605957,
3.9835238456726074,
1.1470577716827393,
-0.03791188448667526,
-6.439469337463379,
0.018842697143554688,
-4.192634105682373,
1.89597487449646,
-120.72537231445312,
77.03612518310547,
-15.370... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
1.0807960033416748,
-0.10219799727201462,
0.724232017993927,
0.5699300169944763,
-1.039302945137024,
0.9286770224571228,
1.397078037261963,
0.37724700570106506,
1.6468340158462524,
-3.832335948944092,
-0.17546500265598297,
0.524645984172821,
-0.05065400153398514,
0.9762359857559204,
-0.1... | [
-891356.4375
] | [
-0.9073013067245483,
-0.2720818817615509,
4.140251636505127,
0.8402372002601624,
2.0705833435058594,
-1.13960599899292,
-0.6712292432785034,
-0.9079262614250183,
-2.832993984222412,
0.03400934860110283,
-2.457967519760132,
-1.3930693864822388,
13.482020378112793,
4.579996585845947,
-0.46... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
-1.0607479810714722,
0.4092079997062683,
0.7018529772758484,
-1.4426850080490112,
1.3819530010223389,
1.005007028579712,
-0.7779189944267273,
-0.1840360015630722,
1.5687960386276245,
3.1640329360961914,
-0.9314860105514526,
0.771261990070343,
0.3798539936542511,
0.664933979511261,
-0.290... | [
-891305.375
] | [
-4.9765706062316895,
4.741110324859619,
-0.11395621299743652,
1.6323384046554565,
-3.31266450881958,
-0.9589378833770752,
1.0389440059661865,
0.06546087563037872,
-2.6812562942504883,
21.77600860595703,
-4.689063549041748,
-11.295997619628906,
-140.3072967529297,
80.95346069335938,
-29.9... |
[H:2][C:1]([H:3])([H:4])[Cl:5].[Cl:6][Cl:7] | [
1.2300080060958862,
1.1853359937667847,
0.2536430060863495,
0.4754970073699951,
1.5447360277175903,
-0.4459500014781952,
0.848222017288208,
1.2324570417404175,
1.2731000185012817,
2.1360089778900146,
1.7853130102157593,
0.16490599513053894,
1.6186230182647705,
-0.5055360198020935,
-0.137... | [
-891293.4375
] | [
44.81624984741211,
23.703899383544922,
-1.4320709705352783,
47.4312744140625,
3.919602155685425,
6.018954753875732,
2.6052298545837402,
0.1622677445411682,
-3.932877540588379,
3.700385332107544,
-5.542567729949951,
4.416001319885254,
47.33855438232422,
12.580986022949219,
-7.307275772094... |
[H:2][C:1]([H:3])([H:4])[Cl:5].[Cl:6][Cl:7] | [
0.9114260077476501,
1.0898369550704956,
0.5484610199928284,
0.6326379776000977,
0.6471329927444458,
1.5042810440063477,
1.682054042816162,
1.8464059829711914,
0.6962479948997498,
0.03702099993824959,
1.5350079536437988,
0.07404600083827972,
1.5543400049209595,
-0.18668599426746368,
-0.51... | [
-891208.1875
] | [
66.83915710449219,
87.02439880371094,
15.69896125793457,
29.810304641723633,
40.01905822753906,
3.21828031539917,
5.588377475738525,
5.078361511230469,
-9.535017013549805,
11.42354965209961,
4.208285808563232,
3.1948201656341553,
171.63848876953125,
53.3754997253418,
-65.22491455078125,
... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
-1.0586780309677124,
0.019336000084877014,
0.7409999966621399,
-0.034779999405145645,
-0.09648100286722183,
1.0860860347747803,
-1.749987006187439,
0.09244800359010696,
1.5785490274429321,
1.8275200128555298,
0.012516999617218971,
0.38440999388694763,
-1.481793999671936,
-1.414893984794616... | [
-891358.0625
] | [
-2.0615272521972656,
-0.4753790497779846,
2.8911266326904297,
-4.4136247634887695,
0.04171599820256233,
1.5864909887313843,
3.4316296577453613,
-0.16062301397323608,
-2.983509063720703,
-6.6785407066345215,
1.532793402671814,
1.2572015523910522,
0.475638747215271,
1.3836538791656494,
-0.... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-0.5672230124473572,
-0.2884899973869324,
0.06066599860787392,
1.7409249544143677,
0.28934600949287415,
-0.07920700311660767,
-0.035982999950647354,
-0.7186530232429504,
-0.7869240045547485,
-0.1447030007839203,
-0.6403359770774841,
1.000288963317871,
2.7514400482177734,
-0.492094010114669... | [
-891359.625
] | [
-3.03165340423584,
-10.048821449279785,
0.7223405241966248,
3.173452854156494,
6.049466133117676,
-0.002443977165967226,
-3.9823474884033203,
1.4183320999145508,
2.7806780338287354,
-2.160322904586792,
1.585056185722351,
-3.2922234535217285,
4.149473667144775,
-2.8641040325164795,
0.1326... |
[H:2][C:1]([H:3])([H:4])[Cl:5].[Cl:6][Cl:7] | [
1.4770009517669678,
0.9555529952049255,
0.7758849859237671,
1.5011409521102905,
2.0144619941711426,
0.5361949801445007,
0.49980199337005615,
0.7025079727172852,
0.7853860259056091,
2.0641040802001953,
0.7466369867324829,
1.6891130208969116,
2.137479066848755,
-0.19723699986934662,
-0.478... | [
-891325.375
] | [
75.96075439453125,
6.153482913970947,
-0.760583221912384,
16.11939811706543,
-1.6999859809875488,
-12.316301345825195,
-60.33141326904297,
-15.307408332824707,
19.843387603759766,
-16.545780181884766,
3.9225075244903564,
-9.677685737609863,
3.693636894226074,
21.724775314331055,
5.513168... |
[H:2][C:1]([H:3])([H:4])[Cl:7].[Cl:5][Cl:6] | [
-2.2958180904388428,
0.9695420265197754,
0.5712739825248718,
-2.769718885421753,
1.7607200145721436,
-0.010319000110030174,
-2.978688955307007,
0.6089469790458679,
1.3402390480041504,
-1.3786540031433105,
1.3413059711456299,
1.0293270349502563,
0.9278709888458252,
-0.7682629823684692,
0.... | [
-891333.0625
] | [
-1.322864055633545,
4.2071638107299805,
2.939042091369629,
1.897250771522522,
-3.4625606536865234,
1.6178239583969116,
2.320749044418335,
0.7000269293785095,
-2.9221322536468506,
-1.9900199174880981,
-2.0819969177246094,
-1.8557696342468262,
15.743685722351074,
1.400370478630066,
3.26163... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-1.6172809600830078,
0.6583930253982544,
0.3437049984931946,
3.0600719451904297,
0.591251015663147,
0.3475399911403656,
-2.3603389263153076,
1.2888790369033813,
-0.14605499804019928,
-1.6805020570755005,
0.753898024559021,
1.4221309423446655,
2.5868849754333496,
-0.561519980430603,
0.036... | [
-891356.75
] | [
-5.693912982940674,
6.462881088256836,
-0.7450276613235474,
-1.5648010969161987,
-3.9629416465759277,
-0.677076518535614,
3.393477201461792,
-4.553896903991699,
2.1685855388641357,
0.8397059440612793,
-0.5299196839332581,
-1.1024150848388672,
10.882736206054688,
-1.8949799537658691,
1.32... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
-0.9680789709091187,
-0.5369290113449097,
0.12281099706888199,
-0.6194779872894287,
-1.1885260343551636,
-0.6758829951286316,
-0.7763389945030212,
-0.9818270206451416,
1.0962120294570923,
2.036072015762329,
0.13355199992656708,
-0.5504869818687439,
-2.7141900062561035,
-0.32421401143074036... | [
-891360
] | [
-0.2287176102399826,
-8.495976448059082,
0.7087474465370178,
-1.320583701133728,
2.8153111934661865,
2.3401050567626953,
-0.25879713892936707,
2.390928268432617,
-2.6578292846679688,
2.795837640762329,
-0.14311674237251282,
2.147996187210083,
2.5115950107574463,
1.1205261945724487,
-0.06... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
0.4684160053730011,
-0.15787899494171143,
0.6323040127754211,
0.6294739842414856,
0.10594400018453598,
1.6747770309448242,
0.019620999693870544,
-1.1476240158081055,
0.5470799803733826,
-1.4943209886550903,
-1.8037159442901611,
-0.5347020030021667,
2.038661003112793,
-0.19320400059223175,
... | [
-891158.3125
] | [
113.5733413696289,
22.969318389892578,
38.655723571777344,
1.0552277565002441,
5.433966636657715,
1.4401594400405884,
44.99729919433594,
15.791191101074219,
9.34445571899414,
-30.81291389465332,
-65.10108947753906,
5.104963302612305,
7.030998706817627,
5.475695610046387,
-0.4838967919349... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-1.0798439979553223,
0.5004289746284485,
0.6691240072250366,
2.152060031890869,
0.5770419836044312,
-0.5274350047111511,
-0.8031920194625854,
0.011301999911665916,
1.6000779867172241,
-1.541748046875,
1.4664729833602905,
0.861050009727478,
2.2587358951568604,
-0.5433030128479004,
0.09237... | [
-891296.75
] | [
-12.917434692382812,
14.438322067260742,
0.26438355445861816,
44.172359466552734,
-16.14813804626465,
1.8262118101119995,
2.745676040649414,
-0.44850003719329834,
-3.4543404579162598,
-0.48457035422325134,
-4.0528764724731445,
1.0742281675338745,
124.77484893798828,
-69.92733001708984,
1... |
[H:2][C:1]([H:3])([H:4])[Cl:7].[Cl:5][Cl:6] | [
1.7861360311508179,
0.7151399850845337,
0.8403260111808777,
0.8668820261955261,
1.2896970510482788,
0.7250850200653076,
1.7954380512237549,
0.21259699761867523,
1.8071789741516113,
2.650567054748535,
1.372359037399292,
0.7521499991416931,
-1.5759539604187012,
-0.8883000016212463,
0.28666... | [
-891334.6875
] | [
2.721883773803711,
5.346260070800781,
6.004910945892334,
8.961490631103516,
-3.8551764488220215,
2.074594020843506,
0.2843373417854309,
0.741199791431427,
-3.299652576446533,
-1.6154249906539917,
-3.020404815673828,
-0.140822172164917,
0.11030744761228561,
4.742369651794434,
-0.785931348... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
-1.4373940229415894,
0.8106619715690613,
0.18413999676704407,
-1.4602099657058716,
1.1555169820785522,
1.2140450477600098,
-1.7144520282745361,
1.6110769510269165,
-0.5000349879264832,
3.856494903564453,
0.5131189823150635,
-0.061413999646902084,
-2.612607955932617,
-0.5002650022506714,
... | [
-891352.75
] | [
-1.7754919528961182,
4.001409530639648,
-2.4836156368255615,
-0.06487271189689636,
-1.5837256908416748,
-2.1559197902679443,
0.5863968133926392,
-3.503439426422119,
2.450828790664673,
0.7620489001274109,
-1.3771758079528809,
-0.48375093936920166,
-0.36436960101127625,
-0.16451014578342438,... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-1.4150010347366333,
0.8200280070304871,
0.14950799942016602,
3.2489850521087646,
-0.9605739712715149,
0.9043560028076172,
-1.5031150579452515,
1.2235759496688843,
1.1547759771347046,
-1.6663860082626343,
1.5704740285873413,
-0.5961419939994812,
2.7816379070281982,
-0.20558999478816986,
... | [
-891347.375
] | [
-1.6651287078857422,
6.976202964782715,
-4.175643444061279,
-0.4257666766643524,
1.5213111639022827,
-2.795511484146118,
-0.36398065090179443,
-1.6478465795516968,
-2.4899349212646484,
-0.9065518975257874,
-1.972005009651184,
2.487614154815674,
45.03001022338867,
-10.954682350158691,
1.8... |
[H:2][C:1]([H:3])([H:4])[Cl:7].[Cl:5][Cl:6] | [
2.4237968921661377,
0.9432269930839539,
0.21633100509643555,
1.5837119817733765,
1.5144920349121094,
0.6067609786987305,
3.2253150939941406,
0.9030010104179382,
0.9562730193138123,
2.7861011028289795,
1.4021480083465576,
-0.7053700089454651,
-1.4702060222625732,
1.0624099969863892,
-0.10... | [
-891337
] | [
3.7265067100524902,
5.5855560302734375,
0.37419888377189636,
1.1553133726119995,
-2.3292324542999268,
-0.709361732006073,
-3.6691248416900635,
-0.8288474082946777,
-3.574772596359253,
-1.4284104108810425,
-3.051983118057251,
3.723262310028076,
-0.20629847049713135,
-4.640375137329102,
0.... |
[H:2][C:1]([H:3])([H:4])[Cl:5].[Cl:6][Cl:7] | [
-1.311339020729065,
-0.25201499462127686,
0.9791470170021057,
-1.2806199789047241,
0.7210379838943481,
1.4685540199279785,
-1.6983669996261597,
-1.0048660039901733,
1.6659610271453857,
-0.3130970001220703,
-0.5312759876251221,
0.6411229968070984,
-2.3900179862976074,
-0.1518539935350418,
... | [
-891319.5
] | [
-12.553296089172363,
-22.697229385375977,
15.245843887329102,
-0.14131192862987518,
-3.7955546379089355,
-1.538771152496338,
-4.092400074005127,
2.941608190536499,
-1.7562519311904907,
-29.895246505737305,
-12.766368865966797,
12.240278244018555,
0.7671847343444824,
0.44208595156669617,
... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-0.9933919906616211,
0.33442699909210205,
0.7485790252685547,
3.2668581008911133,
-0.021571999415755272,
-0.20549599826335907,
-1.5382720232009888,
1.129591941833496,
1.2576520442962646,
-0.5279309749603271,
-0.33314698934555054,
1.4651130437850952,
2.14936900138855,
-0.6375380158424377,
... | [
-891334.3125
] | [
-2.0020999908447266,
8.102046012878418,
2.670637369155884,
-9.435604095458984,
-8.339062690734863,
3.9372923374176025,
2.732348680496216,
-4.2933173179626465,
-2.5630300045013428,
1.1389538049697876,
-1.2971673011779785,
-0.3375653028488159,
70.0689697265625,
-45.33930969238281,
4.420069... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-0.7284809947013855,
0.6546310186386108,
0.09371300041675568,
2.2077150344848633,
1.2657079696655273,
-0.5742560029029846,
-0.5962110161781311,
1.3602319955825806,
-0.7238489985466003,
-0.6493499875068665,
1.1586509943008423,
1.0553150177001953,
1.993137001991272,
0.14968599379062653,
0.... | [
-891046.75
] | [
-69.42964172363281,
123.26005554199219,
-20.535524368286133,
34.30976104736328,
150.94993591308594,
-40.55082702636719,
-9.197888374328613,
9.441277503967285,
1.8672720193862915,
1.6235146522521973,
-0.2632712423801422,
0.03211914747953415,
341.85028076171875,
77.93305969238281,
23.07917... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
1.2785569429397583,
0.24252000451087952,
0.7172420024871826,
-2.9730520248413086,
0.7218629717826843,
-0.16759100556373596,
0.6357809901237488,
-0.003452999982982874,
1.5645309686660767,
2.2435240745544434,
0.6142299771308899,
1.0541599988937378,
-2.487287998199463,
-0.44389399886131287,
... | [
-891360
] | [
-1.0257161855697632,
-1.0605876445770264,
7.664440631866455,
1.1614168882369995,
-0.6502212285995483,
0.24049517512321472,
2.8838303089141846,
1.4639233350753784,
-5.656473159790039,
-3.1561646461486816,
-1.0640075206756592,
-1.7924668788909912,
-1.7896493673324585,
-0.9052628874778748,
... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
0.7860249876976013,
-0.007670000195503235,
0.7104679942131042,
-3.4973320960998535,
-0.4173769950866699,
-0.07293800264596939,
0.08079200237989426,
-0.8266689777374268,
0.8646600246429443,
1.1648939847946167,
0.38982799649238586,
1.6496599912643433,
-2.2324678897857666,
-0.6061090230941772... | [
-891352.3125
] | [
-2.170689344406128,
-0.5268199443817139,
2.898937463760376,
-1.3211089372634888,
-3.0348634719848633,
0.6943919062614441,
6.494779586791992,
4.886904716491699,
1.8527541160583496,
-2.2589902877807617,
-2.7027244567871094,
-2.9331438541412354,
-21.986753463745117,
-12.579874038696289,
-1.... |
[H:2][C:1]([H:3])([H:4])[Cl:5].[Cl:6][Cl:7] | [
-3.5143139362335205,
-0.21145099401474,
0.13404500484466553,
-3.7620229721069336,
0.18516699969768524,
1.117948055267334,
-4.034732818603516,
0.35293498635292053,
-0.6396459937095642,
-3.7879559993743896,
-1.265586018562317,
0.07628799974918365,
-1.7611140012741089,
-0.05703600123524666,
... | [
-891333.25
] | [
-7.357263088226318,
0.8538409471511841,
0.09218454360961914,
1.186936855316162,
-1.0970290899276733,
-2.9861085414886475,
1.9541618824005127,
-1.8667906522750854,
2.583359718322754,
2.2776312828063965,
3.8891563415527344,
-0.014280842617154121,
-13.463440895080566,
-5.022409915924072,
-0... |
[H:2][C:1]([H:3])([H:4])[Cl:7].[Cl:5][Cl:6] | [
-2.9955129623413086,
0.4029040038585663,
0.4161680042743683,
-2.7042770385742188,
1.4529609680175781,
0.41101598739624023,
-3.8661699295043945,
0.2525779902935028,
-0.22310499846935272,
-3.2191479206085205,
0.08281700313091278,
1.4347230195999146,
2.506274938583374,
-0.2656190097332001,
... | [
-891325.6875
] | [
-8.780498504638672,
0.29599279165267944,
2.232728958129883,
0.06769377738237381,
-3.57995343208313,
-0.31923606991767883,
3.2689919471740723,
0.8159030079841614,
2.530771017074585,
1.3657361268997192,
0.8432337641716003,
-4.264825344085693,
5.8241777420043945,
4.583245754241943,
-0.35627... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
1.3989670276641846,
0.8403120040893555,
0.08523000031709671,
1.65693998336792,
1.513159990310669,
-0.7275630235671997,
1.525933027267456,
1.3069449663162231,
1.052659034729004,
-1.6829659938812256,
-0.4172520041465759,
-0.5983309745788574,
2.4859039783477783,
-0.5526599884033203,
0.00894... | [
-891332.1875
] | [
10.531180381774902,
0.2223793864250183,
-9.703669548034668,
0.4478371739387512,
-0.33412525057792664,
2.8275938034057617,
-1.7480875253677368,
1.4659641981124878,
0.871923565864563,
-24.416048049926758,
-23.711057662963867,
-20.333152770996094,
-0.6095357537269592,
-0.4990326166152954,
-... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
-0.9603319764137268,
0.4098210036754608,
0.72365802526474,
-1.7440969944000244,
1.0462629795074463,
1.1257760524749756,
-0.3828510046005249,
-0.04782100021839142,
1.523118019104004,
2.8032350540161133,
-0.9785079956054688,
-0.7608230113983154,
0.12901699542999268,
1.412814974784851,
-0.2... | [
-891348.1875
] | [
-0.7430603504180908,
2.09149432182312,
2.581360340118408,
2.514007091522217,
-1.7230465412139893,
-1.33660888671875,
-1.4987212419509888,
0.3762894868850708,
-1.6335586309432983,
-0.6853049397468567,
-2.5691072940826416,
3.10697078704834,
-27.92697525024414,
28.576187133789062,
-2.911763... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
-1.1398539543151855,
0.8297820091247559,
0.33649298548698425,
-1.8364379405975342,
1.5033329725265503,
-0.15673799812793732,
-1.2117849588394165,
0.9193810224533081,
1.4182690382003784,
1.2797750234603882,
-0.7053419947624207,
-1.1098259687423706,
0.5009570121765137,
1.2763479948043823,
... | [
-891316.75
] | [
-2.2349607944488525,
7.174650192260742,
2.2252228260040283,
2.3012540340423584,
-3.509995937347412,
1.052681803703308,
1.0545352697372437,
-0.6314496994018555,
-3.305765390396118,
3.120518922805786,
-6.104605674743652,
5.781642436981201,
-59.06283187866211,
113.41952514648438,
-10.968008... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-0.33818599581718445,
-0.16751499474048615,
0.33163800835609436,
1.636773943901062,
-0.08260100334882736,
0.971580982208252,
0.39650100469589233,
-0.7187860012054443,
-0.22977100312709808,
-0.1919569969177246,
-0.28962600231170654,
1.4016729593276978,
2.101818084716797,
-0.6228349804878235... | [
-891323.1875
] | [
-58.771888732910156,
3.081448554992676,
-0.4820445477962494,
16.345748901367188,
-1.3730515241622925,
-4.049122333526611,
-49.45670700073242,
0.947071373462677,
-2.2427730560302734,
-3.5181117057800293,
-0.8568956255912781,
1.0624825954437256,
107.06643676757812,
-7.8842453956604,
2.7179... |
[H+:4].[H:2][C-:1]([H:3])[Cl:5].[Cl:6][Cl:7] | [
2.0902090072631836,
1.0410480499267578,
0.11752499639987946,
2.3147709369659424,
1.6315300464630127,
-0.9029840230941772,
1.4800139665603638,
1.4470419883728027,
1.0490059852600098,
2.904710054397583,
0.9858599901199341,
1.1835379600524902,
2.1027090549468994,
-0.6742740273475647,
0.0311... | [
-891276.375
] | [
60.927879333496094,
49.95758056640625,
117.77033996582031,
-10.437443733215332,
-28.85657501220703,
69.51085662841797,
-12.0296630859375,
-12.202274322509766,
-74.85946655273438,
-10.725931167602539,
31.227500915527344,
-88.46195983886719,
-10.812142372131348,
-40.05918502807617,
-22.465... |
[H:2][C:1]([H:3])([H:4])[Cl:5].[Cl:6][Cl:7] | [
-2.122241973876953,
0.7605680227279663,
0.2823779881000519,
-1.4941060543060303,
1.4028609991073608,
0.8995059728622437,
-2.3239951133728027,
1.2409290075302124,
-0.6746950149536133,
-3.0586469173431396,
0.5465670228004456,
0.7984610199928284,
-1.2642309665679932,
-0.7693380117416382,
-0... | [
-891215.4375
] | [
-36.58751678466797,
7.122368335723877,
14.734566688537598,
-1.2579237222671509,
-5.2321343421936035,
-0.264057457447052,
1.9856727123260498,
-4.423247814178467,
1.6229549646377563,
1.9390546083450317,
0.20880885422229767,
-2.2906172275543213,
-239.81594848632812,
-115.16466522216797,
26.... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-0.5139449834823608,
-0.49613600969314575,
0.003418999956920743,
2.5042519569396973,
0.38711199164390564,
0.5053640007972717,
-0.2734450101852417,
-1.0544430017471313,
-0.9072160124778748,
-0.2862359881401062,
-1.0584499835968018,
0.9299430251121521,
1.8849350214004517,
-0.5405099987983704... | [
-891251.875
] | [
-34.65535354614258,
-0.6879433989524841,
11.284677505493164,
22.992660522460938,
16.719741821289062,
12.521280288696289,
-2.9768519401550293,
3.364623785018921,
7.143299579620361,
-3.6017796993255615,
10.494888305664062,
-16.74233055114746,
208.6616973876953,
-216.1988983154297,
-12.0428... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
0.7579920291900635,
0.20097200572490692,
0.7621229887008667,
-1.3296910524368286,
-1.5760480165481567,
-0.20552699267864227,
1.4702039957046509,
0.5557479858398438,
1.4997390508651733,
-0.11300499737262726,
-0.2413100004196167,
1.2462249994277954,
-2.0293641090393066,
-0.5201889872550964,
... | [
-891354.75
] | [
2.268068790435791,
4.392424583435059,
10.663698196411133,
-1.0897434949874878,
-0.2974584698677063,
-1.4393341541290283,
0.9712609648704529,
0.48352089524269104,
-2.8501553535461426,
9.44710636138916,
5.601031303405762,
-2.036370038986206,
-21.346227645874023,
-12.476950645446777,
-4.687... |
[H:2][C:1]([H:3])([H:4])[Cl:5].[Cl:6][Cl:7] | [
1.7218600511550903,
0.9667819738388062,
0.4846610128879547,
2.409909963607788,
1.5755850076675415,
-0.10248599946498871,
0.7434099912643433,
1.4445279836654663,
0.5298590064048767,
2.1158339977264404,
0.8241239786148071,
1.4914590120315552,
1.5505160093307495,
-0.6217769980430603,
-0.296... | [
-891323.3125
] | [
9.868329048156738,
7.909912586212158,
7.4454665184021,
-1.302605390548706,
-3.0717732906341553,
1.5818959474563599,
17.72638511657715,
-3.4027585983276367,
3.3889365196228027,
0.04515250772237778,
-0.8002619743347168,
-3.966264247894287,
26.71600341796875,
4.1477837562561035,
-5.19721651... |
[H:2][C:1]([H:3])([H:4])[Cl:7].[Cl:5][Cl:6] | [
1.5704079866409302,
-0.6927819848060608,
0.24564099311828613,
1.1824959516525269,
-1.1005569696426392,
-0.6881740093231201,
1.8165899515151978,
-1.5008900165557861,
0.9349070191383362,
0.8336300253868103,
-0.028078999370336533,
0.6966580152511597,
-2.022520065307617,
-0.9083340167999268,
... | [
-891337
] | [
-4.897140979766846,
-3.254998207092285,
1.3390659093856812,
1.7956211566925049,
1.8223744630813599,
3.233431577682495,
-0.3000720143318176,
2.991934299468994,
-2.6484577655792236,
3.6557984352111816,
-1.9055776596069336,
-1.7299587726593018,
-0.2807656526565552,
3.4228734970092773,
0.208... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-1.1297730207443237,
0.8383430242538452,
0.36154699325561523,
2.2047319412231445,
0.21464499831199646,
0.6967290043830872,
-1.1297249794006348,
0.9127169847488403,
1.445436954498291,
-1.7414679527282715,
1.6220959424972534,
-0.07998400181531906,
1.7257200479507446,
-0.7787240147590637,
0... | [
-891283.625
] | [
-4.416990280151367,
17.843017578125,
0.6629403829574585,
9.132742881774902,
-17.560562133789062,
2.020620107650757,
0.5429791808128357,
-0.9590529203414917,
-2.189962387084961,
-0.5310047268867493,
-4.867433547973633,
1.7721335887908936,
123.42742919921875,
-163.65597534179688,
28.075412... |
[H:2][C:1]([H:3])([H:4])[Cl:7].[Cl:5][Cl:6] | [
-1.383903980255127,
-0.07866500318050385,
0.5771179795265198,
-1.446863055229187,
0.4455209970474243,
1.5302820205688477,
-1.116029977798462,
-1.1224960088729858,
0.7407320141792297,
-0.6459140181541443,
0.40108299255371094,
-0.06413000077009201,
1.922842025756836,
-0.9651470184326172,
-... | [
-891335.3125
] | [
3.2815985679626465,
-1.1828529834747314,
1.5602012872695923,
-0.3125646412372589,
-1.262542486190796,
-2.897897481918335,
-1.7438210248947144,
3.606069803237915,
-0.6887023448944092,
-8.425296783447266,
-2.913681983947754,
2.815844774246216,
0.8077077865600586,
3.8360931873321533,
-0.097... |
[H:16][C:6]#[C:5][C:4](=[S:20])[C:7]#[C:8][H:17].[H:9][C:1]([H:10])([H:11])[O:18][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[F:19] | [
0.9080460071563721,
1.9025700092315674,
-0.012370999902486801,
1.9264169931411743,
-0.14385199546813965,
0.5617169737815857,
3.1197969913482666,
-0.26022300124168396,
-0.3756510019302368,
-1.9324860572814941,
-0.13731800019741058,
-0.0717960000038147,
-0.7041839957237244,
-0.83996498584747... | [
-554228.125
] | [
24.801713943481445,
28.805044174194336,
-2.9478039741516113,
21.46710777282715,
18.47762107849121,
20.2439022064209,
-5.156930446624756,
5.3633036613464355,
0.46892818808555603,
9.756208419799805,
-1.1399096250534058,
-1.0933436155319214,
-27.484426498413086,
-59.59870529174805,
-11.1599... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
0.42079800367355347,
0.13264699280261993,
0.7432399988174438,
0.6904249787330627,
0.7469890117645264,
1.5746970176696777,
-0.11131700128316879,
-0.835099995136261,
1.034106969833374,
-2.40881609916687,
-1.4064439535140991,
0.02921999990940094,
1.9156440496444702,
-0.2904289960861206,
-0.... | [
-891216.5
] | [
92.7142333984375,
19.981260299682617,
44.070533752441406,
15.294750213623047,
4.605890274047852,
12.3095121383667,
66.9590835571289,
51.66551971435547,
23.868133544921875,
-25.16986656188965,
-34.16748046875,
-12.59610652923584,
-15.433516502380371,
5.392055034637451,
9.600799560546875,
... |
[H:3][N:5]1[C:1](=[S:8])[N:6]([S:10][C:2](=[O:7])[S:9]1)[H:4] | [
-1.3024450540542603,
-0.07672200351953506,
-0.08114500343799591,
1.8491499423980713,
-0.10943199694156647,
-0.10987100005149841,
-1.1169730424880981,
-2.1827690601348877,
-0.6087700128555298,
-1.231492042541504,
1.7646980285644531,
0.7775570154190063,
-0.5651059746742249,
-1.13268494606018... | [
-914069.125
] | [
15.113391876220703,
56.69767379760742,
4.214111328125,
65.23124694824219,
32.65061950683594,
1.9582648277282715,
34.34355926513672,
99.11883544921875,
-6.50618839263916,
50.5713005065918,
-37.59358215332031,
-17.765579223632812,
-49.93888854980469,
-78.2869873046875,
12.030799865722656,
... |
[H:3][N:5]1[C:1](=[S:8])[N:6]([S:10][C:2](=[O:7])[S:9]1)[H:4] | [
-1.338258981704712,
-0.00823500007390976,
0.002351999981328845,
1.904505968093872,
-0.0006259999936446548,
-0.003195999888703227,
-1.0566049814224243,
-1.7337709665298462,
-1.0274529457092285,
-1.0331920385360718,
1.7291450500488281,
1.0411709547042847,
-0.5537539720535278,
-1.004142045974... | [
-914103.125
] | [
4.068289756774902,
9.576485633850098,
2.853118658065796,
-9.016032218933105,
2.5399420261383057,
0.8654406666755676,
11.140451431274414,
11.248597145080566,
9.298718452453613,
4.96785831451416,
-7.402273178100586,
-5.925949573516846,
-6.269876003265381,
-14.218113899230957,
-7.4004187583... |
[H:3][S:8][C:1]1=[N:5][C:2](=[S:9])[O:7][N:6]1[S:10][H:4] | [
-0.5283210277557373,
-0.7586619853973389,
0.18778100609779358,
1.5448390245437622,
-0.2018599957227707,
-0.0940689966082573,
-1.7067819833755493,
-2.6887168884277344,
-0.7074660062789917,
-1.763964056968689,
2.2242319583892822,
1.1948230266571045,
0.7554320096969604,
-1.251209020614624,
... | [
-914023.375
] | [
73.47847747802734,
-41.05876922607422,
-63.10967254638672,
81.30979919433594,
9.59732437133789,
-6.2917304039001465,
-13.945387840270996,
58.61497116088867,
40.763362884521484,
-3.6900081634521484,
-15.375754356384277,
-46.21604919433594,
-95.1064224243164,
-41.54851531982422,
42.2985496... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-1.0005249977111816,
0.7723280191421509,
0.3770439922809601,
1.7541450262069702,
0.3820379972457886,
1.0652920007705688,
-0.8857700228691101,
0.7831310033798218,
1.4588719606399536,
-1.3689130544662476,
1.7298400402069092,
0.01755099929869175,
1.9806530475616455,
-0.4543110132217407,
0.1... | [
-891127.0625
] | [
-72.65510559082031,
57.16843032836914,
-15.22201919555664,
49.45711898803711,
-33.3107795715332,
27.94468116760254,
3.9296934604644775,
-1.4296791553497314,
-0.3698350489139557,
-14.335901260375977,
3.6618545055389404,
10.745148658752441,
453.0556640625,
-246.6063232421875,
134.529052734... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
0.917057991027832,
0.47933098673820496,
0.6653800010681152,
-2.4899280071258545,
0.24971799552440643,
-0.7801830172538757,
1.2504589557647705,
1.4906569719314575,
0.8817330002784729,
0.6902660131454468,
-0.055743999779224396,
1.5824450254440308,
-1.9542160034179688,
-0.4736950099468231,
... | [
-891142.75
] | [
41.7133674621582,
32.612464904785156,
-8.6032075881958,
1.103293776512146,
11.45068645477295,
-9.91649055480957,
1.3927966356277466,
-2.6552584171295166,
5.783130645751953,
-8.716712951660156,
-5.683455467224121,
-0.08735113590955734,
-417.86676025390625,
-312.2630920410156,
125.04688262... |
[H:3][N:5]1[C:1](=[S:8])[N:6]([S:10][C:2](=[O:7])[S:9]1)[H:4] | [
1.3014179468154907,
0.06669499725103378,
0.009273000061511993,
-1.9074729681015015,
-0.02092299982905388,
0.00279600010253489,
1.1993869543075562,
-1.7855650186538696,
0.7857249975204468,
1.064911961555481,
1.8787699937820435,
-0.9473569989204407,
0.5721849799156189,
-1.049280047416687,
... | [
-914096.3125
] | [
53.180992126464844,
-40.05879592895508,
5.423511505126953,
-10.389341354370117,
-4.392698764801025,
-10.201533317565918,
-12.924498558044434,
5.400130748748779,
-2.758314609527588,
-4.84710168838501,
-16.858070373535156,
12.98767375946045,
18.15127182006836,
41.25864028930664,
-3.9241273... |
[H:3][S:8][C:1]1=[N:5][C:2](=[S:9])[O:7][N:6]1[S:10][H:4] | [
-0.5485939979553223,
-0.7330629825592041,
0.10700800269842148,
1.4905060529708862,
-0.1530500054359436,
0.011788999661803246,
-1.609158992767334,
-2.839953899383545,
-0.0341930016875267,
-1.9099359512329102,
2.298727035522461,
0.9689289927482605,
0.6266210079193115,
-1.2339940071105957,
... | [
-914059.6875
] | [
-18.59380340576172,
-9.703446388244629,
-5.075130462646484,
33.51892852783203,
-5.929402828216553,
2.37693190574646,
8.461527824401855,
7.429139137268066,
-0.4643556475639343,
-4.504786968231201,
6.946438789367676,
13.510048866271973,
4.999821186065674,
5.348805904388428,
-1.359943389892... |
[H:3][N:5]1[C:1](=[S:8])[N:6]([S:10][C:2](=[O:7])[S:9]1)[H:4] | [
-1.341392993927002,
-0.02802100032567978,
0.028193000704050064,
1.9205169677734375,
-0.009541000239551067,
-0.03477099910378456,
-1.0453100204467773,
1.779278039932251,
1.005100965499878,
-1.0650379657745361,
-1.7442469596862793,
-1.0162889957427979,
-0.5568699836730957,
1.0391210317611694... | [
-914100.8125
] | [
0.8839584589004517,
42.395572662353516,
5.742669105529785,
-20.89445686340332,
10.095542907714844,
11.775416374206543,
2.8238229751586914,
-6.996227741241455,
-2.9531497955322266,
8.389910697937012,
12.639198303222656,
10.401159286499023,
-18.636137008666992,
-28.83388328552246,
-2.93444... |
[H:3][S:8][C:1]1=[N:5][C:2](=[S:9])[O:7][N:6]1[S:10][H:4] | [
0.5613250136375427,
0.6501039862632751,
0.07045599818229675,
-1.5001590251922607,
0.13725900650024414,
-0.008306000381708145,
0.9809769988059998,
2.9184370040893555,
0.14839200675487518,
2.0394649505615234,
-1.8812769651412964,
1.3592419624328613,
-0.6682490110397339,
1.1722509860992432,
... | [
-914044.8125
] | [
-51.61326599121094,
34.38199996948242,
-8.57878589630127,
-53.57107162475586,
-49.60765075683594,
-11.98058795928955,
34.77910614013672,
-53.708473205566406,
-9.156716346740723,
-2.584491014480591,
0.4720836579799652,
-43.96217727661133,
15.709399223327637,
-11.623098373413086,
6.2854042... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-1.0150879621505737,
-0.3109610080718994,
0.5366380214691162,
1.9305620193481445,
-0.17058700323104858,
0.33427900075912476,
-1.1473079919815063,
-0.2300810068845749,
1.6133099794387817,
-0.40503498911857605,
-1.1767690181732178,
0.28868699073791504,
3.1227800846099854,
-0.4142529964447021... | [
-891359.9375
] | [
-1.7164024114608765,
-5.621574401855469,
4.524860858917236,
4.919075012207031,
2.117719888687134,
-2.6061785221099854,
0.06757757067680359,
0.8443365693092346,
-3.6596157550811768,
-2.2053401470184326,
2.2007710933685303,
-0.6403824687004089,
-2.2329554557800293,
-1.5426156520843506,
1.9... |
[H:3][S:8][C:1]1=[N:5][C:2](=[S:9])[O:7][N:6]1[S:10][H:4] | [
0.48541000485420227,
0.7463619709014893,
0.08693200349807739,
-1.5564249753952026,
0.08393300324678421,
0.06447199732065201,
1.4413809776306152,
2.7703280448913574,
-0.2624799907207489,
1.8870530128479004,
-2.172451972961426,
1.1145859956741333,
-0.7215390205383301,
1.1884130239486694,
0... | [
-914058.9375
] | [
3.1122822761535645,
-29.538854598999023,
-10.349225044250488,
3.7118260860443115,
8.72126293182373,
-9.383275985717773,
8.044912338256836,
-19.21690559387207,
5.944528102874756,
2.289268970489502,
9.167831420898438,
-17.094337463378906,
-8.45610523223877,
7.928495407104492,
6.37825012207... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
0.7112439870834351,
-0.46483099460601807,
0.265188992023468,
-1.6840280294418335,
0.27702799439430237,
-0.7224410176277161,
0.611732006072998,
-0.7636989951133728,
1.3054699897766113,
0.27882298827171326,
-1.2180049419403076,
-0.3937860131263733,
-2.467423915863037,
-0.4653509855270386,
... | [
-891342.8125
] | [
2.2375755310058594,
-9.949743270874023,
0.5713285803794861,
-11.272637367248535,
-3.875894069671631,
-7.553706169128418,
-0.8828330636024475,
2.4129276275634766,
-2.7237136363983154,
1.1803069114685059,
4.439163684844971,
2.790642499923706,
-45.32014465332031,
-31.760568618774414,
-0.069... |
[H:3][N:5]1[C:1](=[S:8])[N:6]([S:10][C:2](=[O:7])[S:9]1)[H:4] | [
-1.3558670282363892,
0.1098560020327568,
-0.06055700033903122,
1.9390430450439453,
-0.03827900066971779,
0.25422200560569763,
-0.8913649916648865,
2.058542013168335,
0.5710279941558838,
-1.149495005607605,
-1.5357619524002075,
-1.1485730409622192,
-0.5302579998970032,
1.2209680080413818,
... | [
-914065.375
] | [
-42.75837707519531,
31.542484283447266,
27.381675720214844,
105.79568481445312,
-9.944365501403809,
46.82719421386719,
-13.631793022155762,
11.748724937438965,
17.81767463684082,
-16.238018035888672,
-26.791671752929688,
-11.897651672363281,
-17.782794952392578,
-54.474342346191406,
-10.... |
[H:3][S:8][C:1]1=[N:5][C:2](=[S:9])[O:7][N:6]1[S:10][H:4] | [
-0.6173869967460632,
-0.7254649996757507,
0.03575799986720085,
1.5470130443572998,
-0.16598600149154663,
0.20181900262832642,
-1.4438749551773071,
-2.9047820568084717,
-0.0037620000075548887,
-2.217848062515259,
2.238517999649048,
0.9104400277137756,
0.6270509958267212,
-1.187276005744934,... | [
-914027.875
] | [
80.12976837158203,
10.67336368560791,
61.35451126098633,
-16.471363067626953,
14.921304702758789,
-7.275449752807617,
-27.650440216064453,
59.25151062011719,
-6.942447185516357,
25.030641555786133,
-10.899011611938477,
-60.11444091796875,
-27.414247512817383,
-30.614992141723633,
-44.661... |
[H:2][C:1]([H:3])([H:4])[Cl:7].[Cl:5][Cl:6] | [
-2.0693249702453613,
1.2117129564285278,
0.3371970057487488,
-2.7507269382476807,
1.2476119995117188,
1.1868619918823242,
-1.067262053489685,
1.5069730281829834,
0.6470230221748352,
-2.4254140853881836,
1.8705459833145142,
-0.4553399980068207,
0.9554250240325928,
-0.8854489922523499,
0.2... | [
-891333.875
] | [
-0.6624031662940979,
4.697601795196533,
1.6626148223876953,
2.4028635025024414,
-0.7776246666908264,
-2.8343186378479004,
-1.8524137735366821,
-1.6991392374038696,
-0.943849503993988,
1.525160312652588,
-3.3117740154266357,
2.414311408996582,
13.198420524597168,
2.469649076461792,
1.6598... |
[H+:4].[H:3][S:8][C:1]1=[N+:6]([O:7][C:2](=[S:9])[N-:5]1)[S-:10] | [
-0.5337299704551697,
-0.6256409883499146,
0.1311040073633194,
1.5774810314178467,
-0.03407499939203262,
-0.11173299700021744,
-1.2895539999008179,
-2.73641300201416,
0.43915700912475586,
-1.5369449853897095,
2.9446990489959717,
0.5401729941368103,
0.5944989919662476,
-1.140815019607544,
... | [
-913999.0625
] | [
21.987001419067383,
-31.668102264404297,
17.860248565673828,
-62.511592864990234,
-29.557109832763672,
45.25693130493164,
-35.031734466552734,
51.06924057006836,
-27.263656616210938,
-20.210479736328125,
-78.61786651611328,
-49.246826171875,
26.412307739257812,
45.89586639404297,
-10.123... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
1.1375190019607544,
0.641523003578186,
0.5653200149536133,
1.950584053993225,
1.358482003211975,
0.4902690052986145,
0.8866770267486572,
0.44797199964523315,
1.6046550273895264,
-0.8331930041313171,
-1.387807011604309,
-0.07910899817943573,
1.6647659540176392,
-0.8795959949493408,
-0.168... | [
-891340.6875
] | [
-2.0157570838928223,
9.710784912109375,
3.8225321769714355,
-1.263352394104004,
-3.5739176273345947,
-0.5257301926612854,
-0.2975734770298004,
-0.7258339524269104,
-2.197160482406616,
1.5408499240875244,
-0.5238589644432068,
-1.6418949365615845,
1.0330932140350342,
-2.3778438568115234,
-... |
[H:3][N:5]1[C:1](=[S:8])[N:6]([S:10][C:2](=[O:7])[S:9]1)[H:4] | [
-1.3327460289001465,
0.0057219997979700565,
0.0033309999853372574,
1.8986289501190186,
-0.0048039997927844524,
0.0035260000731796026,
-1.01807701587677,
1.7169040441513062,
1.0649479627609253,
-1.035783052444458,
-1.723235011100769,
-1.0318739414215088,
-0.5546330213546753,
1.0111949443817... | [
-914103.3125
] | [
-3.3021962642669678,
-6.691544055938721,
-4.050655364990234,
7.958617687225342,
3.4605743885040283,
-1.6446021795272827,
3.177342176437378,
-4.766321182250977,
-4.9864959716796875,
3.65358567237854,
3.1502225399017334,
2.9567487239837646,
-0.9323078989982605,
4.56441593170166,
4.04341030... |
[H:3][S:8][C:1]1=[N:5][C:2](=[S:9])[O:7][N:6]1[S:10][H:4] | [
-0.5215340256690979,
-0.7272530198097229,
0.06241400167346001,
1.53323495388031,
-0.09560099989175797,
0.03147200122475624,
-1.3197909593582153,
-2.7614760398864746,
-0.20893900096416473,
-2.199671983718872,
2.0814061164855957,
1.06940495967865,
0.6918190121650696,
-1.203104019165039,
-0... | [
-914061.125
] | [
8.543499946594238,
-10.148721694946289,
-5.822337627410889,
-6.242644786834717,
-10.955612182617188,
-2.9511659145355225,
1.0603398084640503,
-5.2153000831604,
-0.1579003781080246,
10.660906791687012,
-7.0258283615112305,
-9.246289253234863,
-3.9299936294555664,
14.77353286743164,
3.1277... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
-1.3063169717788696,
0.7569059729576111,
0.025164000689983368,
-1.353814959526062,
1.3790990114212036,
0.9152420163154602,
-1.2350209951400757,
1.3698070049285889,
-0.8691290020942688,
1.9919060468673706,
-0.40580400824546814,
-0.36409398913383484,
-2.796459913253784,
-0.18945899605751038,... | [
-891351.125
] | [
-6.570268154144287,
6.8381805419921875,
-3.058234930038452,
1.9894460439682007,
-3.3859269618988037,
-1.528855323791504,
0.5333408117294312,
-2.4046008586883545,
1.7241588830947876,
12.926726341247559,
1.3531605005264282,
-6.8782267570495605,
2.243997812271118,
0.09404391050338745,
0.105... |
[H:3][S:8][C:1]1=[N:5][C:2](=[S:9])[O:7][N:6]1[S:10][H:4] | [
-0.6108710169792175,
-0.6852999925613403,
0.1415019929409027,
1.4734050035476685,
-0.17437699437141418,
-0.023027999326586723,
-1.3512870073318481,
-2.7010340690612793,
-0.030952999368309975,
-1.7891230583190918,
2.6193161010742188,
0.9423249959945679,
0.5292360186576843,
-1.21864199638366... | [
-914051.25
] | [
-27.76776123046875,
-32.191104888916016,
-38.66892623901367,
10.227753639221191,
-41.053955078125,
11.122562408447266,
9.657723426818848,
-22.4403133392334,
-2.7196662425994873,
9.781871795654297,
-25.582813262939453,
-19.76515769958496,
38.306339263916016,
-1.5832892656326294,
7.1539683... |
[H:3][S:8][C:1]1=[N:5][C:2](=[S:9])[O:7][N:6]1[S:10][H:4] | [
0.4614570140838623,
0.7451710104942322,
-0.014360999688506126,
-1.5588270425796509,
0.0062500000931322575,
-0.11226800084114075,
1.4839880466461182,
2.725878953933716,
-0.2852019965648651,
2.0626070499420166,
-2.1678719520568848,
1.0302269458770752,
-0.7374420166015625,
1.1159050464630127,... | [
-914053.8125
] | [
22.69019317626953,
-52.913856506347656,
4.576727390289307,
2.0450799465179443,
24.903066635131836,
32.23585891723633,
-7.753678321838379,
14.838759422302246,
-2.9990599155426025,
-4.848799705505371,
2.2257540225982666,
16.795814514160156,
-22.112173080444336,
37.168949127197266,
-16.1355... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-1.0418239831924438,
0.6471520066261292,
0.004668000154197216,
4.0127058029174805,
0.5590829849243164,
0.23773999512195587,
-0.8880199790000916,
1.2436269521713257,
0.9021890163421631,
-0.8817309737205505,
1.246135950088501,
-0.8897669911384583,
2.8146889209747314,
0.1884389966726303,
-0... | [
-891354.9375
] | [
1.3753994703292847,
6.080259323120117,
0.010558550246059895,
2.4903948307037354,
-0.002261360641568899,
-1.7144232988357544,
-0.6176621317863464,
-3.065706729888916,
-3.007417678833008,
-0.5552440881729126,
-2.983386993408203,
2.8327012062072754,
17.290990829467773,
6.758910655975342,
2.... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
0.5486469864845276,
-0.23697899281978607,
0.3998199999332428,
0.497749000787735,
-0.33500099182128906,
1.4836390018463135,
-0.1658259928226471,
-0.8958579897880554,
-0.08008699864149094,
-1.7870559692382812,
0.0039889998733997345,
-0.9599959850311279,
2.171154022216797,
-0.7083179950714111... | [
-891355.375
] | [
7.231928825378418,
-5.795984745025635,
5.5464348793029785,
-0.38433289527893066,
1.1311392784118652,
-4.836849212646484,
9.923906326293945,
1.406026840209961,
3.568031072616577,
-0.873090386390686,
5.373150825500488,
-4.7522501945495605,
1.267889380455017,
1.6923824548721313,
-0.24472856... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
0.4350929856300354,
-0.268792986869812,
0.21630099415779114,
-1.8094069957733154,
0.3578689992427826,
-0.7018589973449707,
-0.1843159943819046,
-0.817736029624939,
-0.4893069863319397,
0.18359600007534027,
-0.5309399962425232,
1.2384649515151978,
-2.2908151149749756,
-0.6062809824943542,
... | [
-891350.125
] | [
15.67526626586914,
-8.283613204956055,
-1.4479870796203613,
-4.7844557762146,
2.8569204807281494,
0.4242820143699646,
17.99785614013672,
2.3551294803619385,
5.055188179016113,
0.6282527446746826,
0.5693364143371582,
-2.301950216293335,
-39.52290725708008,
-6.841555118560791,
-0.534743607... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-0.5551120042800903,
0.021616000682115555,
0.7002249956130981,
1.180461049079895,
-0.03447100147604942,
-0.8239799737930298,
0.16402100026607513,
-0.7866250276565552,
0.8000530004501343,
-0.8941159844398499,
0.3602440059185028,
1.677577018737793,
1.8807499408721924,
-0.7697849869728088,
... | [
-891327.4375
] | [
-32.36687469482422,
2.9767582416534424,
22.059436798095703,
8.89323902130127,
-7.036952495574951,
-10.251355171203613,
-20.202247619628906,
9.820399284362793,
4.2633185386657715,
-0.7194696664810181,
3.31693959236145,
-4.494688510894775,
86.41671752929688,
-56.361122131347656,
-16.529050... |
[H:3][N:5]1[C:1](=[S:8])[N:6]([S:10][C:2](=[O:7])[S:9]1)[H:4] | [
-1.3284549713134766,
-0.000750000006519258,
-0.007350000087171793,
1.8921860456466675,
0.004486999940127134,
0.0011239999439567327,
-1.0176780223846436,
1.7385170459747314,
1.0546250343322754,
-1.0428869724273682,
-1.731863021850586,
-1.019556999206543,
-0.5567619800567627,
1.0039130449295... | [
-914103.125
] | [
-6.529620170593262,
1.3966848850250244,
5.19470739364624,
9.966085433959961,
-0.7079968452453613,
-0.14473183453083038,
3.7254061698913574,
-12.919529914855957,
-9.054757118225098,
6.975236415863037,
6.89248514175415,
5.152617931365967,
0.44190093874931335,
11.37851333618164,
4.532167911... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
1.6667670011520386,
0.038802001625299454,
0.0976869985461235,
-1.4129749536514282,
-0.9618639945983887,
-0.3169279992580414,
2.4005649089813232,
0.0548739992082119,
-0.7054719924926758,
2.156965970993042,
0.055626001209020615,
1.0691059827804565,
-2.171612024307251,
0.010509000159800053,
... | [
-891355.625
] | [
5.998352527618408,
8.970916748046875,
0.8288758397102356,
-2.721055030822754,
3.7085793018341064,
0.2778971493244171,
-3.660729169845581,
-1.3787908554077148,
2.1169040203094482,
-3.0581541061401367,
-1.355860710144043,
-3.080282688140869,
-17.365123748779297,
-1.3302054405212402,
-0.043... |
[H:3][N:5]1[C:1](=[S:8])[N:6]([S:10][C:2](=[O:7])[S:9]1)[H:4] | [
-1.3316069841384888,
-0.005770999938249588,
-0.001088000019080937,
1.894057035446167,
-0.00018200000340584666,
0.006546999793499708,
-1.0002830028533936,
-1.724642038345337,
-1.0234659910202026,
-1.0244289636611938,
1.7181810140609741,
1.0260980129241943,
-0.5473700165748596,
-1.0043510198... | [
-914103.25
] | [
-5.404531002044678,
6.6091461181640625,
3.1989312171936035,
0.5468093752861023,
2.0852320194244385,
-2.4185781478881836,
-7.722033500671387,
-7.980199813842773,
-6.788999557495117,
-7.468329429626465,
10.282424926757812,
7.206151485443115,
7.354028224945068,
7.491334438323975,
6.55253410... |
[H:17][C:8]#[C:7][C:6]#[C:5][C:4](=[S:20])[H:16].[H:9][C:1]([H:10])([H:11])[O:18][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[F:19] | [
2.1302149295806885,
2.809705972671509,
-0.6128860116004944,
1.544726014137268,
0.795648992061615,
0.7496979832649231,
2.425834894180298,
-0.3162980079650879,
0.1541530042886734,
-2.673002004623413,
0.5639100074768066,
0.16238999366760254,
-1.5208660364151,
-0.25012901425361633,
0.1501960... | [
-554231.9375
] | [
97.68739318847656,
-64.87042236328125,
47.37673568725586,
6.251793384552002,
-36.63601303100586,
-28.407968521118164,
14.951519012451172,
-41.03754806518555,
16.14670181274414,
-44.69009017944336,
78.07406616210938,
-24.77698516845703,
-3.238081216812134,
-3.104062080383301,
-16.56075477... |
[H:3][N:5]1[C:1](=[S:8])[N:6]([S:10][C:2](=[O:7])[S:9]1)[H:4] | [
1.304244041442871,
0.12327499687671661,
0.07000099867582321,
-1.896427035331726,
-0.08371499925851822,
-0.1349489986896515,
1.052024006843567,
1.8259589672088623,
-0.9658709764480591,
1.2399519681930542,
-1.6619999408721924,
0.9513540267944336,
0.49987900257110596,
1.1654510498046875,
-0... | [
-914088.5625
] | [
33.03314971923828,
16.41774559020996,
-13.125064849853516,
-56.96224594116211,
-26.397127151489258,
-5.1243062019348145,
-40.728790283203125,
-21.33847999572754,
30.716550827026367,
-26.486799240112305,
35.51813888549805,
-4.6689653396606445,
36.20681381225586,
12.400242805480957,
-18.10... |
[H:3][S:8][C:1]1=[N:5][C:2](=[S:9])[O:7][N:6]1[S:10][H:4] | [
-0.5244259834289551,
-0.7083640098571777,
0.05799400061368942,
1.5261939764022827,
-0.1138330027461052,
0.006395000033080578,
-1.3812999725341797,
-2.792673110961914,
-0.11454399675130844,
-2.0157430171966553,
2.2080070972442627,
1.0250250101089478,
0.6661940217018127,
-1.1823910474777222,... | [
-914062.6875
] | [
-11.345867156982422,
-0.7741941213607788,
1.244229793548584,
1.3478089570999146,
1.9855031967163086,
1.684457540512085,
2.028316020965576,
1.7357242107391357,
-0.21326161921024323,
0.18882539868354797,
0.06430114805698395,
0.621021568775177,
2.712942600250244,
-8.73046588897705,
-2.03617... |
[H:3][N:5]1[C:1](=[S:8])[N:6]([S:10][C:2](=[O:7])[S:9]1)[H:4] | [
1.338027000427246,
0.0014410000294446945,
0.007160999812185764,
-1.9064240455627441,
0.0015800000401213765,
0.004333000164479017,
1.046496033668518,
-1.7267199754714966,
1.0078669786453247,
1.0550400018692017,
1.7309620380401611,
-1.012050986289978,
0.5499110221862793,
-1.0030529499053955,... | [
-914103.1875
] | [
-7.433862209320068,
-2.3056652545928955,
-1.5752137899398804,
23.3686580657959,
0.35852232575416565,
-1.4433493614196777,
-0.77798992395401,
-3.9667279720306396,
1.9630283117294312,
-7.426880359649658,
-6.712348461151123,
4.911159515380859,
-0.524205207824707,
4.971634387969971,
-5.27462... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
0.805823028087616,
0.3970850110054016,
0.7438830137252808,
1.2880899906158447,
1.2459449768066406,
1.2272629737854004,
0.39455899596214294,
-0.2830989956855774,
1.4829390048980713,
-2.8553829193115234,
-0.35711801052093506,
0.4650450050830841,
2.026757001876831,
-0.47185200452804565,
-0.... | [
-891265.25
] | [
3.974069356918335,
13.368437767028809,
3.113157272338867,
-2.0230166912078857,
-4.165496349334717,
-2.8008406162261963,
-2.8244881629943848,
-2.535304307937622,
-1.080098032951355,
-6.7850260734558105,
-9.068375587463379,
4.878437042236328,
-2.6493234634399414,
0.4215012788772583,
-0.238... |
[H:2][C:1]([H:3])([H:4])[Cl:7].[Cl:5][Cl:6] | [
1.115393042564392,
0.09333299845457077,
-0.005080000031739473,
0.6225699782371521,
-0.6560310125350952,
-0.6236169934272766,
0.7438079714775085,
0.03994699940085411,
1.0179029703140259,
0.9416800141334534,
1.0883569717407227,
-0.41474899649620056,
-2.199892044067383,
-0.7779930233955383,
... | [
-891317.875
] | [
25.686153411865234,
-4.359022617340088,
2.1614139080047607,
4.917783737182617,
2.476689100265503,
0.9499363303184509,
9.835545539855957,
-1.699466586112976,
-4.497401714324951,
18.395769119262695,
-8.007270812988281,
1.0575910806655884,
-0.9034461975097656,
4.088995456695557,
0.553971707... |
[H+:4].[H:3][S:8][C:1]1=[N+:6]([O:7][C:2](=[S:9])[N-:5]1)[S-:10] | [
-0.6154339909553528,
-0.7351189851760864,
0.2179419994354248,
1.5410540103912354,
-0.21520499885082245,
0.10290800034999847,
-1.7449259757995605,
-2.7890989780426025,
0.07510700076818466,
-2.774570941925049,
2.0618529319763184,
0.8237190246582031,
0.49809500575065613,
-1.2518999576568604,
... | [
-914007.1875
] | [
-34.4315299987793,
63.01211166381836,
-37.326995849609375,
-53.3321533203125,
-3.804474353790283,
3.6513350009918213,
-11.769477844238281,
41.842010498046875,
-6.31759786605835,
73.03675842285156,
-9.8191499710083,
-41.34114456176758,
95.45297241210938,
-15.548860549926758,
11.2806987762... |
[H:3][S:8][C:1]1=[N:5][C:2](=[S:9])[O:7][N:6]1[S:10][H:4] | [
0.4506630003452301,
0.7010669708251953,
0.032354000955820084,
-1.5633269548416138,
0.08769399672746658,
0.03057900071144104,
1.2777750492095947,
2.7283499240875244,
-0.17682799696922302,
2.0049490928649902,
-2.08981990814209,
1.1637940406799316,
-0.7813609838485718,
1.1776620149612427,
-... | [
-914054.0625
] | [
-16.190067291259766,
11.962776184082031,
2.2946183681488037,
-15.313060760498047,
-30.53040313720703,
-25.535734176635742,
-19.297163009643555,
31.300880432128906,
-3.4972245693206787,
-0.21614433825016022,
7.284090518951416,
-15.841407775878906,
33.49634552001953,
-10.179490089416504,
7... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
-0.5331050157546997,
-0.37077099084854126,
0.2869749963283539,
3.3324339389801025,
-0.7351160049438477,
-0.07311899960041046,
-0.03446200117468834,
-1.1021989583969116,
-0.3404879868030548,
-0.4128569960594177,
-0.6139950156211853,
1.339951992034912,
2.068624973297119,
-0.5316240191459656,... | [
-891335.25
] | [
-14.370170593261719,
-0.8523669838905334,
3.07490873336792,
3.3287975788116455,
-8.799091339111328,
0.12837105989456177,
-10.77967643737793,
1.3152214288711548,
0.6248185634613037,
-0.2994281053543091,
0.9260337352752686,
-3.015847682952881,
72.09307861328125,
-28.711793899536133,
-2.220... |
[H:3][N:5]1[C:1](=[S:8])[N:6]([S:10][C:2](=[O:7])[S:9]1)[H:4] | [
1.3355649709701538,
-0.001053999993018806,
0.005102999974042177,
-1.8868639469146729,
0.008678999729454517,
-0.0044200001284480095,
1.0077730417251587,
1.727450966835022,
-1.0287309885025024,
1.0171430110931396,
-1.7416919469833374,
1.0540180206298828,
0.5582519769668579,
0.998755991458892... | [
-914102.8125
] | [
1.1970412731170654,
-3.368072032928467,
-1.7730242013931274,
-28.923107147216797,
-4.645824909210205,
1.1582221984863281,
7.8666276931762695,
5.550547122955322,
-5.01066780090332,
-9.88575553894043,
17.47166633605957,
-12.883185386657715,
-13.499405860900879,
-4.561249732971191,
9.556394... |
[H:2][C:1]([H:3])([H:4])[Cl:7].[Cl:5][Cl:6] | [
-1.8854999542236328,
-0.4864400029182434,
0.6729750037193298,
-1.3158470392227173,
0.40831801295280457,
1.114753007888794,
-1.9755369424819946,
-1.164152979850769,
1.5551749467849731,
-1.142922043800354,
-0.9704089760780334,
0.040470998734235764,
1.6687010526657104,
1.2468960285186768,
0... | [
-891305.8125
] | [
54.36639404296875,
19.444232940673828,
31.91655158996582,
-27.909542083740234,
-21.586572647094727,
-20.05396842956543,
-25.71639633178711,
9.92270278930664,
-20.22049903869629,
-6.360708236694336,
0.3849068284034729,
-7.279519557952881,
31.199316024780273,
-80.14179229736328,
-6.9504432... |
[H:3][S:8][C:1]1=[N:5][C:2](=[S:9])[O:7][N:6]1[S:10][H:4] | [
0.5394160151481628,
0.7070670127868652,
-0.10160999745130539,
-1.6141289472579956,
0.13595199584960938,
0.067392997443676,
1.580801010131836,
2.9658401012420654,
0.4803699851036072,
1.7721459865570068,
-2.279905080795288,
1.1395740509033203,
-0.7080109715461731,
1.2989970445632935,
0.108... | [
-914025.4375
] | [
-93.21585083007812,
37.37554931640625,
53.2984733581543,
136.97421264648438,
35.00406265258789,
-6.034000396728516,
13.737569808959961,
-79.30673217773438,
-29.511423110961914,
-14.241010665893555,
2.432868480682373,
35.58831787109375,
46.707176208496094,
-93.83424377441406,
-28.62269783... |
[H:2][C:1]([H:3])([H:4])[Cl:5].[Cl:6][Cl:7] | [
-1.7587989568710327,
0.3559519946575165,
1.0306650400161743,
-2.7517189979553223,
0.7952489852905273,
1.146818995475769,
-1.6408389806747437,
-0.48721298575401306,
1.7125420570373535,
-0.9922400116920471,
1.1046329736709595,
1.225404977798462,
-1.5818560123443604,
-0.22693699598312378,
-... | [
-891332.25
] | [
-4.697657108306885,
0.7034326195716858,
5.492031574249268,
4.6672468185424805,
-2.497323751449585,
-1.2580766677856445,
-0.2820712625980377,
2.701184034347534,
-3.251258134841919,
-2.8915629386901855,
-2.385261297225952,
-0.9754729866981506,
-19.39218521118164,
0.7937696576118469,
-3.270... |
[H:13][C:5]#[C:4][C@@:3]1([C@:1]([C:2]1([H:10])[H:11])([H:9])[F:19])[H:12].[H:17][C:8](=[O:18])[C:7](=[S:20])[C:6]([H:14])([H:15])[H:16] | [
2.7144110202789307,
0.94132000207901,
-0.2576189935207367,
3.7471890449523926,
-0.16332100331783295,
-0.08004499971866608,
2.4727890491485596,
-0.2658669948577881,
0.7407810091972351,
1.6363519430160522,
-1.3249690532684326,
0.25117599964141846,
0.8143829703330994,
-2.1644909381866455,
-... | [
-554291.8125
] | [
-43.491790771484375,
-74.34131622314453,
-0.6715672016143799,
0.2548210918903351,
20.44140625,
-19.08237648010254,
2.907909393310547,
7.227969169616699,
1.5136210918426514,
-73.94132232666016,
-59.880706787109375,
-27.980491638183594,
66.63797760009766,
46.87122344970703,
39.487178802490... |
[H:2][C:1]([H:3])([Cl:5])[Cl:6].[H:4][Cl:7] | [
-1.568356990814209,
0.07344800233840942,
0.6886320114135742,
-2.630403995513916,
0.1833219975233078,
0.9052600264549255,
-0.9911749958992004,
0.020677000284194946,
1.6134999990463257,
1.8709919452667236,
-0.2044830024242401,
-0.47256800532341003,
-1.0380189418792725,
1.4972820281982422,
... | [
-891360.8125
] | [
-3.0842909812927246,
0.9908791780471802,
9.20191764831543,
4.659050464630127,
-0.7093759179115295,
-2.0907814502716064,
-2.3474228382110596,
-0.03849175199866295,
-6.071468830108643,
-1.7118809223175049,
0.0921572670340538,
-0.704118013381958,
0.8835611939430237,
-1.498528003692627,
-0.5... |
[H:3][C:1]([H:4])([Cl:6])[Cl:7].[H:2][Cl:5] | [
1.2111599445343018,
0.7528160214424133,
0.4151099920272827,
-2.1624560356140137,
-0.7634289860725403,
1.2496329545974731,
1.6558539867401123,
1.6780710220336914,
0.06796900182962418,
1.138267993927002,
0.7388049960136414,
1.5063560009002686,
-2.3014299869537354,
-0.41364699602127075,
0.0... | [
-891295.25
] | [
18.0549259185791,
24.782358169555664,
-7.540160655975342,
3.492103099822998,
3.76397967338562,
-3.4853603839874268,
7.652729034423828,
0.3156430423259735,
4.121471405029297,
-2.146953821182251,
-0.3657214343547821,
-8.36019229888916,
-175.2160186767578,
-85.60560607910156,
10.64202594757... |
[H:3][S:8][C:1]1=[N:5][C:2](=[S:9])[O:7][N:6]1[S:10][H:4] | [
-0.5319579839706421,
-0.6999949812889099,
0.03824000060558319,
1.5200459957122803,
-0.09406600147485733,
-0.0019259999971836805,
-1.3622870445251465,
-2.7738699913024902,
-0.10070399940013885,
-1.9152460098266602,
2.078666925430298,
1.086825966835022,
0.6934109926223755,
-1.218896985054016... | [
-914059.625
] | [
34.49361801147461,
-40.6716423034668,
0.8340294361114502,
-4.020808219909668,
-25.786067962646484,
3.198831796646118,
-1.7674164772033691,
5.06546688079834,
-0.12296371161937714,
-9.168159484863281,
8.845026016235352,
-8.281731605529785,
-39.473636627197266,
40.10405731201172,
0.30028426... |
[H:3][S:8][C:1]1=[N:5][C:2](=[S:9])[O:7][N:6]1[S:10][H:4] | [
0.4455139935016632,
0.7502210140228271,
0.05077400058507919,
-1.6190099716186523,
0.12144999951124191,
0.021341999992728233,
1.510043978691101,
3.058199882507324,
0.38765498995780945,
1.873231053352356,
-2.1614160537719727,
1.146301031112671,
-0.747048020362854,
1.1845840215682983,
-0.04... | [
-914038.75
] | [
58.79473876953125,
-23.12676239013672,
-11.258673667907715,
30.52039337158203,
-32.53573989868164,
-3.7860822677612305,
16.036191940307617,
-78.00543975830078,
-23.085134506225586,
7.267422676086426,
3.6924960613250732,
-12.339519500732422,
-31.169654846191406,
9.3597993850708,
9.6261930... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.