smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[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] | [
-1.3157559633255005,
-0.04329200088977814,
0.09509799629449844,
1.6036089658737183,
-0.4528999924659729,
0.6906350255012512,
0.5703949928283691,
1.1837060451507568,
-0.6381949782371521,
-3.0498569011688232,
0.6030160188674927,
0.6376749873161316,
-1.0895479917526245,
-1.9150789976119995,
... | [
-284241.0625
] | [
-21.758506774902344,
-9.570899963378906,
-23.51740264892578,
3.9216976165771484,
-42.12532424926758,
-5.387969970703125,
-31.22072982788086,
135.0468292236328,
116.2922134399414,
-2.175443172454834,
20.96784782409668,
-1.7700573205947876,
8.115815162658691,
-51.78622817993164,
3.60321331... |
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])/[C:1](=[N:11]/[H:6])/[N:10]([H:5])[O:12][H:4] | [
0.8020049929618835,
-0.6601740121841431,
0.0978889986872673,
-0.5049989819526672,
-0.9806659817695618,
0.7817040085792542,
-2.061134099960327,
0.355646014213562,
-0.4925380051136017,
2.895693063735962,
1.3882149457931519,
0.3170650005340576,
0.3677369952201843,
1.2628840208053589,
0.4487... | [
-284306.5625
] | [
-10.831100463867188,
30.115989685058594,
17.31572914123535,
-7.23052978515625,
-22.167160034179688,
37.5437126159668,
32.6086540222168,
33.715492248535156,
0.6166435480117798,
11.953837394714355,
4.46987771987915,
21.182172775268555,
-12.507903099060059,
6.554586887359619,
3.789309024810... |
[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] | [
0.32082000374794006,
-0.006953000091016293,
0.17866100370883942,
0.676268994808197,
-1.3942559957504272,
0.14254899322986603,
-2.096956968307495,
-0.05459300056099892,
0.1936729997396469,
1.5757379531860352,
2.7651710510253906,
-0.28741198778152466,
0.0009369999752379954,
2.478123903274536... | [
-284319.25
] | [
-56.89202117919922,
56.686492919921875,
5.43156099319458,
31.607179641723633,
-66.98641204833984,
9.88399600982666,
8.858844757080078,
38.28040313720703,
0.5576513409614563,
-7.169759750366211,
-2.7025015354156494,
3.164813995361328,
34.416805267333984,
-12.37154483795166,
-28.9649696350... |
[H:4][C:1]([H:5])([H:6])/[N:10]=[C:2](\[C:3](=[O:14])[O:13][H:9])/[N:11]([H:7])[O:12][H:8] | [
-2.4778048992156982,
-0.9680860042572021,
0.38960200548171997,
0.06073100119829178,
-0.43767398595809937,
-0.06357099860906601,
-0.2320760041475296,
1.1422359943389893,
-0.07277300208806992,
-3.031651020050049,
-0.42214900255203247,
-0.587215006351471,
-2.793778896331787,
-0.23426200449466... | [
-284260.1875
] | [
-12.287683486938477,
34.114410400390625,
-20.773752212524414,
-119.19390106201172,
-28.006311416625977,
-15.760784149169922,
-3.1824281215667725,
-84.70741271972656,
-54.228553771972656,
35.95704650878906,
-43.0178337097168,
58.47673797607422,
34.45248794555664,
-35.743282318115234,
-45.... |
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[N:10]([H:7])[C:3](=[O:14])[N:11]([H:8])[H:9] | [
-3.128002882003784,
0.01790899969637394,
-0.1687539964914322,
-0.6589919924736023,
-0.0204709991812706,
0.22845099866390228,
1.8289400339126587,
-0.13358700275421143,
0.11770500242710114,
-3.0959250926971436,
0.6883310079574585,
0.7942270040512085,
-3.368199110031128,
0.3729349970817566,
... | [
-284305
] | [
-4.591475486755371,
-95.35953521728516,
122.78160095214844,
-90.20206451416016,
104.03289031982422,
-84.05537414550781,
99.4940414428711,
-65.04541015625,
-84.94140625,
7.246784687042236,
-16.000871658325195,
-60.953163146972656,
-3.4068803787231445,
17.620830535888672,
-19.8106956481933... |
[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] | [
-0.6618599891662598,
-1.3119239807128906,
0.7642049789428711,
-0.5699380040168762,
0.017170000821352005,
0.04402599856257439,
0.7682430148124695,
0.7116979956626892,
0.15142300724983215,
0.06349900364875793,
-1.3856509923934937,
1.7477400302886963,
-0.4468599855899811,
-2.1465940475463867,... | [
-284269.625
] | [
-10.634350776672363,
-26.793277740478516,
27.540895462036133,
47.600921630859375,
-5.654437065124512,
46.83521270751953,
4.023483753204346,
45.19342803955078,
-19.92508888244629,
-38.58858871459961,
6.181975364685059,
-64.22096252441406,
-6.93638801574707,
23.643495559692383,
32.90170288... |
[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] | [
0.5124650001525879,
-0.2628200054168701,
0.0018690000288188457,
-1.8360270261764526,
-0.8812010288238525,
0.03451700136065483,
-0.979997992515564,
1.2713680267333984,
0.2689180076122284,
2.598238945007324,
0.9687989950180054,
-0.6201279759407043,
3.535680055618286,
-0.3687970042228699,
-... | [
-284270.875
] | [
130.58387756347656,
-116.55200958251953,
34.99962615966797,
-29.79670524597168,
-75.37459564208984,
36.60527801513672,
-87.67977905273438,
92.80445098876953,
7.131814479827881,
-4.402751922607422,
-7.803812503814697,
6.743697643280029,
-10.985016822814941,
6.102750778198242,
12.331906318... |
[H+:5].[H:6]/[C:2](=[C:1](\[O-:13])/[O:12][H:4])/[N:10]([H:7])[N:11]([H:8])[C:3](=[O:14])[H:9] | [
-1.3353450298309326,
0.20733000338077545,
0.0029619999695569277,
-0.33377599716186523,
1.4804099798202515,
0.06084199994802475,
1.5374000072479248,
-0.8944159746170044,
0.5801479816436768,
-0.41224101185798645,
-1.203158974647522,
-1.0934020280838013,
-0.009643999859690666,
1.3014849424362... | [
-284225.5
] | [
-165.07583618164062,
-55.58335876464844,
39.158416748046875,
16.722719192504883,
-54.39448165893555,
77.5993881225586,
-7.288125991821289,
-3.2420761585235596,
8.968024253845215,
31.298452377319336,
3.4457907676696777,
-18.1514892578125,
-23.488100051879883,
24.400243759155273,
-94.28530... |
[H+:7].[H+:8].[H+:9].[H:6][C:2](=[O:12])[C:1](=[C:3]([O-:13])[O-:14])[N-:11][N:10]([H:4])[H:5] | [
0.041531000286340714,
0.04211299866437912,
-0.38747599720954895,
0.8055790066719055,
-1.1284029483795166,
0.24214400351047516,
-1.3950910568237305,
-0.06922800093889236,
-0.12147899717092514,
2.4534690380096436,
0.8752490282058716,
0.6308479905128479,
1.9347829818725586,
2.7827019691467285... | [
-284195.21875
] | [
39.125205993652344,
58.38941955566406,
86.90773010253906,
25.63805389404297,
-114.04867553710938,
12.025750160217285,
-74.53028106689453,
-138.10546875,
51.30464553833008,
-65.17589569091797,
58.00100326538086,
-17.57108497619629,
-32.61149597167969,
-100.17321014404297,
-10.921109199523... |
[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] | [
3.2866580486297607,
-0.13919800519943237,
-0.007818000391125679,
0.9810529947280884,
0.12782500684261322,
-0.04960399866104126,
-1.3612669706344604,
0.20898999273777008,
0.07238399982452393,
3.3100130558013916,
0.648360013961792,
-0.7576130032539368,
3.356235980987549,
0.43077099323272705,... | [
-284325.53125
] | [
-10.621964454650879,
-1.7631855010986328,
30.05690574645996,
17.750652313232422,
-16.258201599121094,
20.282976150512695,
-26.253408432006836,
-71.41141510009766,
-9.66518497467041,
7.859548091888428,
-14.851693153381348,
-14.509407043457031,
15.836987495422363,
-3.670154094696045,
5.484... |
[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] | [
-1.8500920534133911,
0.643064022064209,
-0.030271999537944794,
-0.29906898736953735,
0.36524298787117004,
-0.04796899855136871,
1.7877570390701294,
-0.5814899802207947,
-0.4389980137348175,
-2.767575979232788,
-1.0935959815979004,
0.6105290055274963,
-2.3409879207611084,
1.5516330003738403... | [
-284185.09375
] | [
-45.46127700805664,
43.7169075012207,
28.69247817993164,
-47.69752883911133,
-54.832061767578125,
-46.39371109008789,
150.21432495117188,
99.06330108642578,
-7.180324077606201,
11.685991287231445,
48.634525299072266,
-121.51028442382812,
48.50000762939453,
-52.684165954589844,
28.6809177... |
[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] | [
2.7657339572906494,
0.32955101132392883,
0.29120299220085144,
-0.43962499499320984,
-0.24569299817085266,
0.4419949948787689,
-2.675416946411133,
0.04627799987792969,
-0.3732289969921112,
1.3957699537277222,
1.137107014656067,
-0.709568977355957,
3.5488650798797607,
0.15591999888420105,
... | [
-284233.84375
] | [
-65.98738098144531,
48.21324920654297,
-66.04399108886719,
12.546489715576172,
-17.75552749633789,
24.427045822143555,
-114.00785827636719,
120.03299713134766,
37.01536178588867,
74.51985168457031,
23.68341827392578,
1.7035695314407349,
36.203651428222656,
8.053071022033691,
5.7408914566... |
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[O:14]/[C:3](=[N:11]/[H:9])/[N:10]([H:7])[H:8] | [
-2.957798957824707,
-0.295866996049881,
0.05243000015616417,
-0.5927280187606812,
0.07467400282621384,
0.03135000169277191,
1.7316670417785645,
0.16154800355434418,
-0.11156799644231796,
-2.396960973739624,
-1.1214970350265503,
0.7278339862823486,
-3.5751419067382812,
0.715503990650177,
... | [
-284275.03125
] | [
-6.510555744171143,
67.91545867919922,
-23.45575714111328,
-90.49549102783203,
-50.152183532714844,
91.77875518798828,
-54.492347717285156,
72.84307861328125,
8.830265998840332,
-47.79579544067383,
56.66252899169922,
-30.837697982788086,
40.77803421020508,
-72.95680236816406,
9.546043395... |
[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] | [
1.1431479454040527,
0.6867340207099915,
0.3952060043811798,
-0.7646139860153198,
0.9052010178565979,
-0.6285070180892944,
-1.3124949932098389,
-0.2686609923839569,
-0.07278399914503098,
2.6244590282440186,
-1.868196964263916,
-0.8105260133743286,
2.743530035018921,
-1.0850369930267334,
0... | [
-284245.125
] | [
78.64213562011719,
118.2861328125,
-5.640880584716797,
-46.17325973510742,
183.69435119628906,
-63.52062225341797,
11.522603988647461,
-3.1504111289978027,
74.64361572265625,
-53.36430358886719,
60.87446594238281,
28.790149688720703,
19.729217529296875,
2.579784393310547,
23.891792297363... |
[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] | [
-1.0162370204925537,
1.3554790019989014,
0.555866003036499,
0.2960340082645416,
-0.5858740210533142,
-0.05822199955582619,
1.5983469486236572,
-0.04574999958276749,
-0.06614100188016891,
-1.2287609577178955,
1.024577021598816,
1.5564539432525635,
-1.6504390239715576,
1.8359839916229248,
... | [
-284160.9375
] | [
466.0932312011719,
-251.14939880371094,
91.96994018554688,
-119.03564453125,
22.11800765991211,
-328.78253173828125,
9.155006408691406,
-85.46614074707031,
-20.320791244506836,
8.84849739074707,
-28.185888290405273,
16.585065841674805,
-409.04791259765625,
327.212158203125,
-110.78574371... |
[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] | [
-0.004424999933689833,
0.09235899895429611,
0.4153069853782654,
0.7248790264129639,
-1.2336770296096802,
0.3150559961795807,
-1.3822940587997437,
-0.11576700210571289,
-0.015002000145614147,
2.424333095550537,
0.7997410297393799,
-0.35837501287460327,
1.9296029806137085,
2.1531050205230713... | [
-284250.6875
] | [
-23.406227111816406,
-22.938953399658203,
-66.92247009277344,
35.50395965576172,
-51.80710220336914,
66.7276382446289,
-67.15715789794922,
-84.58381652832031,
33.57927703857422,
5.784640312194824,
-72.79456329345703,
-2.9836809635162354,
22.32783317565918,
136.53265380859375,
-44.3698158... |
[H+:4].[H+:9].[H:8][C:3](=[N-:11])[N+:10](=[O:12])[C:1]([H:5])([H:6])[C-:2]([O-:14])[O:13][H:7] | [
0.5886210203170776,
-0.156810000538826,
1.074442982673645,
1.5426119565963745,
-0.20250800251960754,
-0.06529700011014938,
-1.50102698802948,
-0.8440600037574768,
-0.09892799705266953,
-0.43473801016807556,
2.1880879402160645,
1.263038992881775,
0.4273900091648102,
-1.2179540395736694,
1... | [
-284191.6875
] | [
-66.63058471679688,
-3.1481106281280518,
-4.099841117858887,
80.65951538085938,
33.84071350097656,
-16.43100357055664,
-40.379886627197266,
-6.391867160797119,
16.996782302856445,
-63.73176956176758,
-42.661678314208984,
-108.33979034423828,
6.3761444091796875,
2.527473211288452,
8.80229... |
[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] | [
2.3094329833984375,
-0.16581900417804718,
0.7831119894981384,
1.3385319709777832,
0.052611999213695526,
-0.43519800901412964,
-1.3688969612121582,
-0.008736000396311283,
0.062394000589847565,
2.5955169200897217,
-1.1656429767608643,
0.7542440295219421,
3.3856639862060547,
0.380277007818222... | [
-284227.75
] | [
-16.90619468688965,
32.657447814941406,
21.299457550048828,
57.448326110839844,
76.6279525756836,
-43.755550384521484,
-69.49076080322266,
45.48993682861328,
51.05857467651367,
14.647501945495605,
-45.88446044921875,
-16.55311393737793,
-78.23626708984375,
-11.994534492492676,
-14.269209... |
[H:5]/[C:1](=[N:10]/[O:12][H:4])/[C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9] | [
-1.8690580129623413,
-0.5566239953041077,
-0.16740000247955322,
-0.7425919771194458,
-1.1250619888305664,
0.6341469883918762,
2.2520558834075928,
-0.055282000452280045,
0.060802001506090164,
-1.8858280181884766,
2.362488031387329,
0.002724000019952655,
-2.540069103240967,
-1.28180599212646... | [
-284258.0625
] | [
-25.428300857543945,
-49.08525848388672,
25.519012451171875,
20.550167083740234,
14.758332252502441,
-4.902907371520996,
29.77896499633789,
36.108856201171875,
27.451099395751953,
-10.157464027404785,
29.408557891845703,
-3.3785617351531982,
-1.5660426616668701,
-3.1859049797058105,
-2.0... |
[H:6]/[C:1](=[N:11]\[N:10]([H:4])[H:5])/[O:12][C:2]([H:7])([H:8])[O:13][C:3](=[O:14])[H:9] | [
-1.6622400283813477,
-0.6392199993133545,
0.2553569972515106,
0.5769569873809814,
-0.14305999875068665,
-0.076774001121521,
2.8571109771728516,
0.12650200724601746,
-0.1877570003271103,
-4.06729793548584,
0.2256300002336502,
0.5461419820785522,
-3.6934189796447754,
1.6339119672775269,
-0... | [
-284303.53125
] | [
-76.65808868408203,
-50.45352554321289,
25.23373794555664,
-20.565771102905273,
-1.5429131984710693,
-46.31663513183594,
1.958177089691162,
12.607295989990234,
45.44678497314453,
22.45675277709961,
6.424863815307617,
-18.868303298950195,
-0.333495557308197,
40.4226188659668,
1.2591854333... |
[H+:7].[H:4][C:1]([H:5])([H:6])[O:12]/[C:2](=[N:11]\[O:14][H:9])/[C-:3]=[N:10]/[O:13][H:8] | [
2.3051440715789795,
-1.2717289924621582,
0.14175699651241302,
0.2910360097885132,
0.03184400126338005,
-0.0979589968919754,
-1.0623090267181396,
-0.483583003282547,
0.3201740086078644,
2.3244659900665283,
-1.4573270082473755,
1.4271479845046997,
3.199970006942749,
-0.43366900086402893,
-... | [
-284161.59375
] | [
75.92463684082031,
-49.09998321533203,
17.1802978515625,
-48.361568450927734,
-21.644989013671875,
24.048227310180664,
-99.03765106201172,
35.84767532348633,
-59.53278350830078,
-14.751850128173828,
14.292917251586914,
-90.9984130859375,
-70.42383575439453,
-46.87751770019531,
4.78165483... |
[H:9][C:3](=[O:14])[C@:2]([H:7])([C:1](=[N:11][O:12][H:6])[N:10]([H:4])[H:5])[O:13][H:8] | [
-0.7306479811668396,
0.5361369848251343,
-0.18107199668884277,
0.34398698806762695,
-0.1417360007762909,
0.6597859859466553,
1.1076600551605225,
-0.9659460186958313,
-0.4057430028915405,
-0.875935971736908,
2.3437979221343994,
-1.1661959886550903,
0.5502740144729614,
2.1678309440612793,
... | [
-284256.09375
] | [
-0.9037533402442932,
83.38211059570312,
-13.500213623046875,
-66.51715087890625,
-114.11444091796875,
-23.925525665283203,
-16.7579288482666,
13.561040878295898,
-2.5695438385009766,
22.50532341003418,
1.4578875303268433,
12.016714096069336,
38.87247085571289,
33.0655403137207,
33.926380... |
[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] | [
0.5798299908638,
-0.31454700231552124,
0.007003000006079674,
-2.112610101699829,
0.324957013130188,
-0.1398250013589859,
-1.515159010887146,
-0.9507279992103577,
0.399946004152298,
3.414236068725586,
0.08094199746847153,
0.051217999309301376,
0.8743659853935242,
1.5163719654083252,
0.587... | [
-284242.03125
] | [
42.88496017456055,
-104.54659271240234,
-53.521183013916016,
-24.302793502807617,
63.381595611572266,
-30.808181762695312,
-33.04856872558594,
-27.497243881225586,
21.96091651916504,
13.137567520141602,
8.77814769744873,
0.9063574075698853,
12.57545280456543,
27.652860641479492,
-1.38909... |
[H:4][C:1]([H:5])([H:6])[N:10](/[C:2](=[N:11]/[H:8])/[C:3](=[O:14])[O:13][H:9])[O:12][H:7] | [
2.4393820762634277,
0.26070401072502136,
-0.14483000338077545,
0.04774300009012222,
0.5894259810447693,
-0.050554998219013214,
-1.350242018699646,
-0.005752000026404858,
0.013601000420749187,
2.495850086212158,
1.07738196849823,
-0.8965089917182922,
3.2013959884643555,
-0.5146099925041199,... | [
-284320.6875
] | [
11.054635047912598,
15.250093460083008,
-5.53700065612793,
8.849934577941895,
45.31449890136719,
-1.420599341392517,
-19.185373306274414,
7.068692207336426,
-6.3078694343566895,
3.6346020698547363,
-16.777385711669922,
10.227402687072754,
-9.50694751739502,
2.4195730686187744,
-9.3944311... |
[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] | [
-1.4678770303726196,
-0.2882390022277832,
-0.1287900060415268,
-1.0205849409103394,
1.228611946105957,
-0.09612700343132019,
1.9222780466079712,
-0.18876799941062927,
0.34745800495147705,
0.19353200495243073,
-1.164471983909607,
-0.9170849919319153,
-1.3469849824905396,
1.6529409885406494,... | [
-284287.875
] | [
-39.01121139526367,
-88.18753051757812,
114.26464080810547,
-123.64688110351562,
-30.280500411987305,
-89.03193664550781,
93.54219818115234,
71.90242004394531,
99.03874206542969,
-25.685815811157227,
-5.599871635437012,
40.11384201049805,
16.16672706604004,
3.1355977058410645,
28.4660339... |
[H+:4].[H+:5].[H:6][C-:1]=[N:10]/[C:2](=[C:3](\[O-:14])/[O:13][H:9])/[N:11]([H:7])[O:12][H:8] | [
-2.316103935241699,
-0.6818979978561401,
0.2746810019016266,
-0.1551000028848648,
-0.5139250159263611,
-0.10968399792909622,
-0.1364710032939911,
1.0796689987182617,
-0.11388099938631058,
-2.7762680053710938,
0.3590269982814789,
-0.5742970108985901,
-2.1669230461120605,
-0.1952839940786361... | [
-284196.625
] | [
-137.6781768798828,
59.91489028930664,
50.428916931152344,
178.5116424560547,
98.00969696044922,
-37.19679641723633,
7.529081344604492,
-84.82310485839844,
24.404939651489258,
33.70140075683594,
-83.94432830810547,
66.74868774414062,
-21.808870315551758,
-27.519386291503906,
-95.31528472... |
[H+:4].[H+:5].[H+:6].[H+:8].[H:7][C+:2]([N-:11][O-:13])[O:12][N:10]([C-3:1])[C+:3]([H:9])[O-:14] | [
1.0229010581970215,
1.7847189903259277,
-0.08495599776506424,
-1.251499056816101,
-0.46528398990631104,
0.8006809949874878,
1.31637704372406,
-0.6902390122413635,
-0.40572500228881836,
0.267875999212265,
2.408463954925537,
0.8639910221099854,
0.2050119936466217,
1.74543297290802,
-1.1720... | [
-284132.03125
] | [
-18.193391799926758,
24.65758514404297,
-8.444769859313965,
-28.384790420532227,
-64.21582794189453,
12.913674354553223,
27.00958824157715,
-80.01573944091797,
6.143518447875977,
72.45661926269531,
-36.852901458740234,
-73.17440032958984,
80.9272689819336,
31.021024703979492,
70.73701477... |
[H:6][C:1]([H:7])([C:2](=[N:11][O:12][H:8])[C:3](=[O:14])[O:13][H:9])[N:10]([H:4])[H:5] | [
1.4329019784927368,
-0.6472820043563843,
-0.02630000002682209,
0.21512800455093384,
0.17041899263858795,
-0.13387100398540497,
-1.0718059539794922,
-0.5897899866104126,
0.040832001715898514,
2.5919430255889893,
0.8611310124397278,
-0.050331000238657,
3.493791103363037,
-0.5208330154418945,... | [
-284279.375
] | [
40.305660247802734,
-67.54708862304688,
43.13882064819336,
45.60435485839844,
68.11317443847656,
41.052616119384766,
-24.0860595703125,
-10.039092063903809,
16.021018981933594,
27.23137092590332,
55.91252899169922,
-19.848392486572266,
31.11359405517578,
-18.835050582885742,
-18.02035713... |
[H+:5].[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[O:13]/[C:1](=[N:10]/[H:4])/[O-:12])[H:9] | [
1.530668020248413,
0.11469899863004684,
0.048948999494314194,
-0.3784619867801666,
-1.3473360538482666,
-0.19895200431346893,
-2.4810678958892822,
1.338170051574707,
0.2582840025424957,
2.7490909099578857,
1.7931989431381226,
0.16224299371242523,
1.1539520025253296,
1.6500920057296753,
-... | [
-284207.4375
] | [
64.75894165039062,
-89.44510650634766,
59.77421951293945,
-19.956815719604492,
76.01319885253906,
-36.30331802368164,
83.85498046875,
-132.89251708984375,
92.3840560913086,
-28.513790130615234,
-53.779937744140625,
-37.679447174072266,
111.9758529663086,
-23.698392868041992,
14.500307083... |
[H:7][C:3]([H:8])([C:2](=[O:13])[O:12]/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])[O:14][H:9] | [
-1.4798029661178589,
-0.3215149939060211,
0.020579999312758446,
0.7024610042572021,
0.49760499596595764,
-0.18336300551891327,
2.1568479537963867,
0.15851500630378723,
0.21106599271297455,
-2.8504109382629395,
1.0595170259475708,
0.39704498648643494,
-1.338597059249878,
1.6839959621429443,... | [
-284341.65625
] | [
-13.123148918151855,
9.069653511047363,
-4.247673988342285,
72.40591430664062,
58.09519577026367,
-11.613761901855469,
-63.779685974121094,
50.49279022216797,
12.542662620544434,
-6.08094596862793,
-2.6735615730285645,
3.781554937362671,
10.907203674316406,
8.622232437133789,
-2.26610040... |
[H:8]/[C:3]/1=[N:10]/[O:13][C:2]([O:12][C:1]([O:14][N:11]1[H:9])([H:4])[H:5])([H:6])[H:7] | [
0.7006679773330688,
-1.4544440507888794,
0.1779160052537918,
-1.5002009868621826,
-0.45178699493408203,
0.39720600843429565,
0.426921010017395,
1.4775680303573608,
0.23274600505828857,
1.0141849517822266,
-2.5436739921569824,
0.2128780037164688,
0.745015025138855,
-0.7853140234947205,
1.... | [
-284186.15625
] | [
-38.08565902709961,
26.25768280029297,
97.53633880615234,
-71.49982452392578,
17.723215103149414,
-7.520721435546875,
174.12710571289062,
96.80547332763672,
23.288816452026367,
0.2584840953350067,
37.54928970336914,
-10.978970527648926,
1.0435035228729248,
-73.29605102539062,
-33.1830902... |
[H:4][C:1]([H:5])([H:6])[O:12][N:10]=[C:2]([C:3](=[O:14])[O:13][H:9])[N:11]([H:7])[H:8] | [
-2.9320359230041504,
-0.43605300784111023,
0.2364789992570877,
0.32477301359176636,
0.4557659924030304,
-0.22662000358104706,
1.5236300230026245,
-0.4222320020198822,
-0.12923400104045868,
-3.163271903991699,
-1.252835988998413,
-0.6101229786872864,
-2.6012449264526367,
-1.1516629457473755... | [
-284270.375
] | [
-32.57697677612305,
-94.7776107788086,
4.750350475311279,
16.726882934570312,
-96.25428009033203,
-4.506219387054443,
112.72348022460938,
42.02350616455078,
79.4260025024414,
34.8985481262207,
32.83927917480469,
31.683155059814453,
-33.749324798583984,
57.138309478759766,
-63.99464416503... |
[H+:4].[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])/[C:1](=[N:11]/[H:6])/[N:10]([H:5])[O-:12] | [
0.9322260022163391,
0.4922269880771637,
-0.085657998919487,
-0.2948479950428009,
1.396224021911621,
0.06547699868679047,
-2.192214012145996,
-0.3407920002937317,
0.07616200298070908,
2.4784669876098633,
-0.7431880235671997,
1.5287879705429077,
-0.13082000613212585,
-1.5295460224151611,
-... | [
-284190.84375
] | [
-0.7506306171417236,
49.468936920166016,
-39.742889404296875,
-85.70234680175781,
62.921810150146484,
-40.7275505065918,
-81.38397216796875,
47.359405517578125,
78.355712890625,
-15.263359069824219,
-49.165462493896484,
-89.19987487792969,
86.23538208007812,
55.430572509765625,
21.771684... |
[H:7][C:3]([H:8])([C:2](=[O:13])[O:12]/[C:1](=[N:11]\[H:6])/[N:10]([H:4])[H:5])[O:14][H:9] | [
1.6477919816970825,
0.08066199719905853,
0.0823189988732338,
-0.6816020011901855,
-0.003287999890744686,
0.03346100077033043,
-1.913782000541687,
-0.8637369871139526,
0.028339000418782234,
2.0851008892059326,
-1.635151982307434,
-0.5541539788246155,
3.5391409397125244,
-0.5375030040740967,... | [
-284302.40625
] | [
52.87586975097656,
-36.98994827270508,
-24.644758224487305,
-1.474536418914795,
-29.180763244628906,
61.64729309082031,
-47.75130081176758,
-1.6580090522766113,
6.03296422958374,
13.226273536682129,
-41.92095184326172,
-21.237586975097656,
-41.23368835449219,
-22.27499771118164,
-0.07516... |
[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] | [
0.53575599193573,
-0.31457000970840454,
0.002689999993890524,
-2.088718891143799,
0.22755399346351624,
0.05192999914288521,
-2.5866169929504395,
-1.0087389945983887,
-0.015359999611973763,
2.574810028076172,
-1.244426965713501,
-0.18264499306678772,
1.9270819425582886,
1.4838000535964966,
... | [
-284200.84375
] | [
-106.3104476928711,
37.16316223144531,
-33.85984420776367,
-33.343135833740234,
-15.649627685546875,
-69.78998565673828,
-49.96168518066406,
16.619855880737305,
17.39390754699707,
42.675697326660156,
71.16159057617188,
51.07426452636719,
-39.110321044921875,
-115.59923553466797,
56.03895... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N:11]([H:6])/[C:1](=[N:10]\[O:12][H:4])/[H:5] | [
-2.231873035430908,
-0.7011839747428894,
-0.08860400319099426,
1.2893739938735962,
-0.3347190022468567,
-0.27226001024246216,
2.4617419242858887,
0.1971929967403412,
0.38766199350357056,
-0.8288739919662476,
1.1745860576629639,
0.18991699814796448,
-2.8855199813842773,
-1.5003180503845215,... | [
-284211.71875
] | [
32.15568542480469,
101.66136932373047,
-43.17076110839844,
-58.944522857666016,
-41.051307678222656,
-87.13263702392578,
85.31879425048828,
-25.767009735107422,
-76.67037200927734,
36.55945587158203,
-6.409244060516357,
11.512248039245605,
-3.8376312255859375,
14.492366790771484,
10.2916... |
[H:4][C:1]([H:5])([H:6])[C:2](=[N:11][O:14][H:9])[O:12][C:3](=[O:13])[N:10]([H:7])[H:8] | [
0.7844430208206177,
1.2405740022659302,
0.7298809885978699,
0.7402439713478088,
-0.19519400596618652,
0.12362200021743774,
-1.5803550481796265,
0.008252999745309353,
-0.2282000035047531,
0.8503699898719788,
2.0597410202026367,
-0.030740000307559967,
1.7624620199203491,
1.4795279502868652,
... | [
-284285.75
] | [
58.285579681396484,
50.47227096557617,
-13.187552452087402,
75.18370056152344,
-10.103239059448242,
30.371179580688477,
22.799957275390625,
13.532729148864746,
56.615394592285156,
22.44580078125,
-23.02239418029785,
-6.430988311767578,
-64.06280517578125,
-22.985578536987305,
-36.5714416... |
[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] | [
1.889098048210144,
-0.1869010031223297,
0.9782410264015198,
1.3863879442214966,
-0.0011879999656230211,
-0.38332000374794006,
-1.3402140140533447,
0.018007000908255577,
0.09738700091838837,
2.4435110092163086,
0.7102890014648438,
1.299193024635315,
2.600811004638672,
-1.0645430088043213,
... | [
-284284.8125
] | [
24.212303161621094,
-23.17674446105957,
49.408447265625,
14.793079376220703,
0.9175041317939758,
-24.234920501708984,
21.02651023864746,
-15.66584587097168,
17.07319450378418,
-8.37589168548584,
-7.573790550231934,
-1.5804563760757446,
-20.63429069519043,
21.567724227905273,
-8.870098114... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N:11]([H:6])/[C:1](=[N:10]\[O:12][H:4])/[H:5] | [
2.0150070190429688,
-0.5416889786720276,
-0.26526299118995667,
-1.4684799909591675,
-1.0965750217437744,
0.24232099950313568,
-2.2526869773864746,
0.22775599360466003,
-0.25354599952697754,
0.3168199956417084,
0.7762280106544495,
-0.007825000211596489,
2.8262410163879395,
-1.37898397445678... | [
-284205.5
] | [
4.192342281341553,
-73.1099853515625,
5.285646438598633,
-119.86744689941406,
29.348108291625977,
17.01110076904297,
3.0898025035858154,
-11.339519500732422,
-62.8734130859375,
43.74028778076172,
77.15015411376953,
21.50243377685547,
-32.91690444946289,
50.72479248046875,
12.760597229003... |
[H:4][C:1]([H:5])([H:6])[N:10]([C:2](=[O:12])[C:3](=[O:14])[O:13][H:9])[N:11]([H:7])[H:8] | [
2.492414951324463,
-0.00595800019800663,
0.0073830001056194305,
0.05327000096440315,
0.7036370038986206,
-0.1965930014848709,
-1.3358759880065918,
-0.11819999665021896,
0.03979099914431572,
2.8962039947509766,
1.2007969617843628,
0.31883299350738525,
3.1576309204101562,
-0.1592629998922348... | [
-284231.15625
] | [
109.56767272949219,
72.58279418945312,
-32.078460693359375,
-29.90604019165039,
103.79857635498047,
3.2007858753204346,
-2.650028944015503,
94.09516143798828,
95.16192626953125,
-39.1114616394043,
-84.87442779541016,
-16.977169036865234,
-45.533573150634766,
2.7580370903015137,
78.478149... |
[H+:8].[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] | [
2.660770893096924,
-0.2284799963235855,
0.5236570239067078,
0.39656001329421997,
-0.25245401263237,
-0.41010400652885437,
-1.80862295627594,
-0.7813209891319275,
0.10928899794816971,
3.375786066055298,
0.4380379915237427,
-0.07012700289487839,
3.189789056777954,
-1.0510239601135254,
1.12... | [
-284213.84375
] | [
-37.82905197143555,
51.75760269165039,
50.38541030883789,
77.15563201904297,
-34.19150161743164,
18.345787048339844,
-68.566162109375,
-85.13772583007812,
-112.30770111083984,
-20.478673934936523,
-30.444786071777344,
6.456959247589111,
-14.033141136169434,
32.8194465637207,
-25.83621025... |
[H+:4].[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([C:1]([H:5])([H:6])[C:2](=[O:14])[O:13][H:7])[O-:12] | [
0.5000600218772888,
-0.7361879944801331,
-0.38296398520469666,
1.5412299633026123,
0.2647480070590973,
-0.0719200000166893,
-1.54128897190094,
0.17717500030994415,
-0.9296029806137085,
-0.8193569779396057,
-1.8937269449234009,
1.533547043800354,
0.9548460245132446,
-1.2395570278167725,
-... | [
-284193.875
] | [
131.269287109375,
-130.61746215820312,
-75.74799346923828,
55.51378631591797,
-18.6099853515625,
4.868041038513184,
-19.7139835357666,
79.90422821044922,
-52.84490966796875,
-47.52360916137695,
121.14364624023438,
-39.4955940246582,
-28.979368209838867,
11.943387031555176,
28.62138938903... |
[H:9][C:3](=[O:14])[O:13][N:11]=[C:2]([C:1]([H:4])([H:5])[H:6])[N:10]([H:7])[O:12][H:8] | [
0.9980210065841675,
1.8663419485092163,
0.26720499992370605,
0.9862790107727051,
0.3283829987049103,
-0.10462699830532074,
-2.329525947570801,
0.11682700365781784,
-0.05748499929904938,
0.8688279986381531,
2.5081961154937744,
-0.6207979917526245,
0.5097140073776245,
2.446157932281494,
1.... | [
-284240.9375
] | [
97.36421966552734,
13.870155334472656,
21.01312255859375,
-166.60958862304688,
123.76091766357422,
0.2223568558692932,
6.8315019607543945,
-29.961759567260742,
67.5822525024414,
-0.1867193877696991,
-13.270684242248535,
5.219679355621338,
-5.26602029800415,
-44.485809326171875,
-22.65917... |
[H:8][C:3](=[O:13])[C:2]([H:6])([H:7])/[C:1](=[N:11]/[O:14][H:9])/[N:10]([H:5])[O:12][H:4] | [
-0.3705280125141144,
-0.4615829885005951,
0.4267840087413788,
0.8359749913215637,
-1.3135629892349243,
0.3461889922618866,
1.9408739805221558,
-0.5586979985237122,
-0.30635198950767517,
0.5856339931488037,
1.3485569953918457,
-0.6517819762229919,
0.3869650065898895,
1.1224440336227417,
1... | [
-284236.3125
] | [
-58.116546630859375,
-71.59811401367188,
-41.43722915649414,
24.87835693359375,
-15.240620613098145,
-52.87183380126953,
24.148706436157227,
112.2354965209961,
25.3969783782959,
-39.05591583251953,
18.316850662231445,
28.82859992980957,
-24.92222785949707,
-22.004405975341797,
-22.266242... |
[H+:4].[H+:8].[H:9][C:3](=[O:14])[C@@:2]([H:7])(/[C:1](=[N:10]\[H:5])/[N-:11][O:12][H:6])[O-:13] | [
-0.5540300011634827,
-0.4549260139465332,
0.449321985244751,
0.26040899753570557,
0.7049630284309387,
-0.11901400238275528,
1.5346770286560059,
0.24406999349594116,
-0.6153370141983032,
-0.34183600544929504,
-2.5457329750061035,
0.9025279879570007,
1.0379420518875122,
-1.7325359582901,
0... | [
-284180.625
] | [
18.518352508544922,
20.672178268432617,
-34.834022521972656,
-38.3392219543457,
37.57002258300781,
50.46607208251953,
115.15217590332031,
-2.380363702774048,
1.7417339086532593,
38.3667106628418,
105.50653076171875,
30.684528350830078,
-46.28268051147461,
40.84107208251953,
49.2479476928... |
[H+:8].[H:4][C:1]([H:5])([H:6])/[C:2](=[N:11]/[O:14][H:9])/[N:10]([H:7])[O:12][C-:3]=[O:13] | [
0.0026320000179111958,
1.7286440134048462,
0.3288379907608032,
0.7557899951934814,
0.48244500160217285,
0.021128999069333076,
-2.1534080505371094,
-0.2594729959964752,
-0.26567700505256653,
-0.5582680106163025,
1.6704610586166382,
1.394495964050293,
1.0947959423065186,
2.37363600730896,
... | [
-284185.5625
] | [
72.11620330810547,
40.0093994140625,
19.839937210083008,
87.38674926757812,
-53.14313888549805,
41.85104751586914,
-56.04353332519531,
80.3861312866211,
49.36880874633789,
39.611427307128906,
6.257856369018555,
-56.008975982666016,
-85.8807373046875,
-10.458425521850586,
17.0116291046142... |
[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] | [
-0.5036569833755493,
-0.19385099411010742,
-0.15922300517559052,
-0.18260499835014343,
1.2700289487838745,
0.06663300096988678,
1.6518800258636475,
-1.139032006263733,
0.0278949998319149,
-3.542577028274536,
-0.7325969934463501,
0.048774998635053635,
-2.6734960079193115,
0.4169600009918213... | [
-284287.5625
] | [
17.753040313720703,
10.059642791748047,
-2.3160970211029053,
-62.5051383972168,
46.340576171875,
-8.747642517089844,
8.826616287231445,
-2.3029487133026123,
32.862430572509766,
56.96381759643555,
58.10957336425781,
30.30928611755371,
-1.4815244674682617,
-34.50660705566406,
-69.756713867... |
[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] | [
0.5223349928855896,
-1.6122020483016968,
-0.7282469868659973,
0.5038059949874878,
-0.19404999911785126,
-0.10180699825286865,
-0.7948459982872009,
0.6738060116767883,
-0.3206290006637573,
-0.1667339950799942,
-1.699671983718872,
-1.4729399681091309,
0.6921629905700684,
-2.3298330307006836,... | [
-284237.4375
] | [
87.48957824707031,
21.98371124267578,
88.50125122070312,
-1.9148365259170532,
81.72181701660156,
-49.42470169067383,
62.891395568847656,
12.725432395935059,
32.530765533447266,
-62.40460968017578,
-15.460485458374023,
-26.627159118652344,
-31.335817337036133,
3.4885799884796143,
-20.0428... |
[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] | [
-1.203724980354309,
-0.8562279939651489,
-0.47473999857902527,
0.17401699721813202,
-0.7865840196609497,
-0.13094399869441986,
0.1699800044298172,
1.6402809619903564,
-0.21943299472332,
-1.2085820436477661,
-1.3213180303573608,
1.3280839920043945,
-1.4110809564590454,
0.0304579995572567,
... | [
-284249.78125
] | [
-57.99742889404297,
-8.359110832214355,
-89.91712951660156,
112.77153015136719,
-49.34889221191406,
-55.920310974121094,
89.85586547851562,
40.07783126831055,
32.53839874267578,
-46.857154846191406,
29.021316528320312,
-12.409612655639648,
-1.0686571598052979,
-32.42908477783203,
34.8040... |
[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] | [
0.9238060116767883,
1.9847060441970825,
0.42064499855041504,
0.7951499819755554,
0.433461993932724,
0.10894899815320969,
-1.1642849445343018,
-1.0627690553665161,
0.12295100092887878,
1.9274779558181763,
2.2303121089935303,
1.1923969984054565,
-0.1671849936246872,
2.412731885910034,
0.95... | [
-284215.8125
] | [
3.093409776687622,
48.00523376464844,
41.3466796875,
4.729025840759277,
33.254878997802734,
-44.45246505737305,
-106.41481018066406,
63.820701599121094,
29.980371475219727,
-73.49502563476562,
-22.54612922668457,
-56.502418518066406,
84.2294921875,
-33.816917419433594,
-31.48829841613769... |
[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] | [
-0.30362099409103394,
-0.3377630114555359,
0.502269983291626,
-0.4491890072822571,
1.1638849973678589,
0.8961279988288879,
2.018963098526001,
-0.5261369943618774,
-0.07114200294017792,
-2.8460988998413086,
-1.444133996963501,
-0.9483000040054321,
-2.4688050746917725,
0.09006500244140625,
... | [
-284312.375
] | [
44.5047721862793,
-33.048213958740234,
-27.628326416015625,
5.383020401000977,
-43.07939147949219,
-52.150638580322266,
3.079343557357788,
-24.39548110961914,
-3.705993175506592,
21.896223068237305,
10.159810066223145,
23.964574813842773,
8.208165168762207,
13.112689018249512,
7.23160028... |
[H:9][C:3](=[O:14])[O:13][C:2](=[N:10][C:1]([H:4])([H:5])[H:6])[N:11]([H:7])[O:12][H:8] | [
-2.1295549869537354,
-0.983473002910614,
-0.02421100065112114,
0.09672900289297104,
-0.5284709930419922,
0.13250799477100372,
-0.40256500244140625,
1.656432032585144,
0.31533700227737427,
-2.705941915512085,
-1.881809949874878,
-0.2954710125923157,
-2.514517068862915,
-0.6789309978485107,
... | [
-284259.03125
] | [
-43.98173522949219,
16.622766494750977,
-81.7872314453125,
16.510923385620117,
21.90931510925293,
59.78850555419922,
23.761999130249023,
-8.693970680236816,
-102.80729675292969,
3.4982218742370605,
9.139266967773438,
-1.3849133253097534,
19.319316864013672,
6.263964653015137,
32.47697448... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N:11]([H:6])/[C:1](=[N:10]\[O:12][H:4])/[H:5] | [
-2.1651010513305664,
-0.5706380009651184,
-0.1451369971036911,
1.1063250303268433,
-0.36754900217056274,
-0.503866970539093,
2.2772679328918457,
0.29707100987434387,
0.22264499962329865,
-0.7292630076408386,
1.033918023109436,
0.6387829780578613,
-2.9249351024627686,
-1.2950890064239502,
... | [
-284249.5
] | [
-1.9660521745681763,
21.574722290039062,
-12.149247169494629,
-22.001705169677734,
55.02193832397461,
24.968889236450195,
-5.193918704986572,
-24.761995315551758,
4.288806438446045,
-8.974069595336914,
3.243230104446411,
-5.831238269805908,
-3.901838541030884,
3.495709180831909,
0.264561... |
[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] | [
3.1733129024505615,
-0.48288899660110474,
0.4655500054359436,
0.8932719826698303,
0.1820320039987564,
-0.30378198623657227,
-1.2741299867630005,
0.7462149858474731,
0.07343000173568726,
3.053915023803711,
0.4068619906902313,
1.3129639625549316,
3.6657299995422363,
-1.3053339719772339,
0.... | [
-284250.09375
] | [
-20.66152000427246,
54.34291458129883,
-59.89295959472656,
37.3846321105957,
46.88349533081055,
33.81591033935547,
-163.49148559570312,
-128.6068115234375,
14.805863380432129,
7.010931968688965,
-47.84115219116211,
-71.27083587646484,
-23.23657989501953,
-27.315258026123047,
6.0737824440... |
[H:9][C:3](=[O:14])/[N:11]=[C:2](\[N:10]([H:7])[O:13][H:8])/[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.580857038497925,
-0.44408899545669556,
0.09075699746608734,
-0.4566330015659332,
0.23922400176525116,
-0.12411800026893616,
1.160791039466858,
-1.4681789875030518,
-0.13562999665737152,
-2.3013041019439697,
-1.122663974761963,
0.77572101354599,
-3.615906000137329,
-0.1411139965057373,
... | [
-284289.90625
] | [
-108.79287719726562,
-16.935588836669922,
-18.414794921875,
44.60371780395508,
20.27345085144043,
32.59529113769531,
-39.52006149291992,
-29.074047088623047,
-9.8737211227417,
34.3389778137207,
-56.43767166137695,
60.578426361083984,
43.91011428833008,
3.079925775527954,
-41.021228790283... |
[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[O:13][C:1](=[O:12])[N:10]([H:4])[H:5])[H:9] | [
-1.5296900272369385,
-0.04947799816727638,
0.10220299661159515,
0.36970698833465576,
1.1517829895019531,
0.4075219929218292,
2.5845460891723633,
-1.1724200248718262,
-0.42477500438690186,
-3.3072640895843506,
-0.9505119919776917,
-0.24946099519729614,
-2.506392002105713,
-0.668422996997833... | [
-284260.4375
] | [
-36.30717468261719,
-124.03079986572266,
20.478544235229492,
50.84469223022461,
84.33763122558594,
-17.579267501831055,
-27.461524963378906,
14.827162742614746,
12.796201705932617,
59.34612274169922,
42.58149719238281,
-44.25181579589844,
15.765373229980469,
33.416934967041016,
66.183532... |
[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] | [
1.271388053894043,
0.03202399984002113,
0.03979099914431572,
-0.058917999267578125,
-0.4978240132331848,
0.6091499924659729,
-1.1832560300827026,
0.5223709940910339,
0.06164399906992912,
2.287623882293701,
1.61074697971344,
-0.5415390133857727,
0.875698983669281,
2.0019469261169434,
0.48... | [
-284348
] | [
26.929096221923828,
-61.923133850097656,
13.144946098327637,
-29.618606567382812,
41.89510726928711,
-47.094581604003906,
-4.50429630279541,
0.14698725938796997,
-27.29876708984375,
30.443347930908203,
20.382535934448242,
-22.069992065429688,
37.52828598022461,
-28.906694412231445,
-33.1... |
[H:9][C:3](=[O:14])[O:13]/[C:2](=[N:10]/[C:1]([H:4])([H:5])[H:6])/[N:11]([H:7])[O:12][H:8] | [
2.72959303855896,
-0.3575119972229004,
0.5786250233650208,
0.6076539754867554,
-0.06091799959540367,
-0.46226900815963745,
-1.8674919605255127,
-1.0112040042877197,
-0.16203700006008148,
3.4687139987945557,
0.21686400473117828,
-0.19809100031852722,
3.4029059410095215,
-1.237874984741211,
... | [
-284230.4375
] | [
50.86405563354492,
-6.641144275665283,
-41.011070251464844,
3.1109113693237305,
-14.472345352172852,
65.67861938476562,
60.82259750366211,
3.585402250289917,
52.92909622192383,
-43.074825286865234,
-11.034421920776367,
51.7345085144043,
-30.046833038330078,
27.0773983001709,
-2.452205657... |
[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] | [
2.177967071533203,
0.7055969834327698,
-0.12459400296211243,
-0.36423999071121216,
-1.0662239789962769,
-0.24073199927806854,
-2.343873977661133,
0.224932000041008,
-0.14916199445724487,
2.3351008892059326,
-1.1385600566864014,
-0.20472200214862823,
2.440826892852783,
1.6662930250167847,
... | [
-284294.71875
] | [
0.7222693562507629,
-48.51699447631836,
-23.838214874267578,
88.48285675048828,
14.211010932922363,
-22.82441520690918,
3.061741352081299,
42.72114944458008,
-13.548901557922363,
28.490253448486328,
21.323163986206055,
-10.120823860168457,
4.185837745666504,
28.759666442871094,
5.2315082... |
[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] | [
2.6930580139160156,
-0.952426016330719,
-0.0420290008187294,
0.0695670023560524,
1.2963379621505737,
-0.27158600091934204,
-1.7585419416427612,
-0.9467489719390869,
-0.07547199726104736,
2.772830009460449,
-2.0736939907073975,
-0.12894399464130402,
3.5660629272460938,
-0.277209997177124,
... | [
-284256.71875
] | [
-10.46692943572998,
2.9794061183929443,
-43.843265533447266,
-6.326010227203369,
4.619390964508057,
-32.17201614379883,
-33.03581619262695,
-11.316864967346191,
17.050668716430664,
1.7879952192306519,
33.05805587768555,
6.082433223724365,
-9.795730590820312,
-12.659489631652832,
20.40420... |
[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] | [
-1.516814947128296,
-1.4478989839553833,
-0.6359689831733704,
0.9852669835090637,
-0.5045350193977356,
0.748678982257843,
-1.290977954864502,
1.0059670209884644,
-0.31698501110076904,
-2.3132450580596924,
-1.8938870429992676,
-0.10502699762582779,
-0.6409149765968323,
-2.0989279747009277,
... | [
-284264.5
] | [
-1.8848862648010254,
21.505769729614258,
-29.235183715820312,
44.69166946411133,
39.02067184448242,
28.709714889526367,
-28.226266860961914,
61.04757308959961,
-18.867124557495117,
-15.950484275817871,
-23.054222106933594,
13.355653762817383,
-6.137722015380859,
4.759716033935547,
0.5271... |
[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] | [
3.1586990356445312,
-0.8660230040550232,
-0.1128619983792305,
0.45790499448776245,
1.220445990562439,
0.29207998514175415,
-2.3544559478759766,
-0.9069409966468811,
-0.029343999922275543,
3.8321309089660645,
-1.879647970199585,
0.18858499825000763,
3.6179230213165283,
-0.09035500138998032,... | [
-284200.9375
] | [
45.99690246582031,
-36.736270904541016,
32.40492248535156,
18.516319274902344,
83.3106918334961,
-55.65494918823242,
-104.58516693115234,
103.91724395751953,
52.97850799560547,
-57.37091827392578,
70.31062316894531,
-14.129898071289062,
0.8817978501319885,
-21.832780838012695,
-4.6425046... |
[H+:8].[H:7]/[C:2](=[C:3](/[O-:13])\[O:12][H:9])/[N:10]([C:1]([H:4])([H:5])[H:6])[N:11]=[O:14] | [
-1.1767950057983398,
1.2390639781951904,
0.604515016078949,
0.4938940107822418,
-0.6277469992637634,
0.6245570182800293,
1.5799319744110107,
0.0849820002913475,
-0.17470300197601318,
-1.9124749898910522,
1.3880079984664917,
1.4089879989624023,
-1.3053120374679565,
2.172384023666382,
-0.1... | [
-284260.75
] | [
48.52517318725586,
144.09164428710938,
10.881611824035645,
-55.83284378051758,
-75.76734924316406,
-124.02413177490234,
30.169597625732422,
-116.44000244140625,
76.26446533203125,
-0.9468520283699036,
-13.379561424255371,
-11.730779647827148,
-12.826458930969238,
-72.10598754882812,
19.1... |
[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] | [
1.5634020566940308,
1.6806440353393555,
0.32744100689888,
0.9320359826087952,
0.30859100818634033,
0.002013999968767166,
-1.3652069568634033,
-0.7674970030784607,
0.3416549861431122,
2.6183319091796875,
1.542896032333374,
0.01484800036996603,
1.4695550203323364,
1.718616008758545,
1.4208... | [
-284267.4375
] | [
15.753756523132324,
-21.475549697875977,
-15.443434715270996,
20.462404251098633,
18.34681510925293,
-12.024219512939453,
50.037960052490234,
0.43375080823898315,
-13.01831340789795,
-10.246397018432617,
4.359121799468994,
14.529622077941895,
5.073184490203857,
13.177045822143555,
-6.215... |
[H:4][C:1]([H:5])([H:6])[N:10](/[C:2](=[N:11]/[H:8])/[C:3](=[O:14])[O:13][H:9])[O:12][H:7] | [
-2.435678005218506,
0.3410710096359253,
0.3440389931201935,
0.03352599963545799,
0.6605849862098694,
0.01885399967432022,
1.3977320194244385,
-0.07558999955654144,
0.09493999928236008,
-2.5869760513305664,
0.5483980178833008,
1.4447059631347656,
-3.1890130043029785,
-0.39773499965667725,
... | [
-284298.1875
] | [
1.7739800214767456,
41.030616760253906,
-44.28450393676758,
22.529996871948242,
2.4414892196655273,
-28.796701431274414,
10.115896224975586,
42.08364486694336,
-14.976006507873535,
1.3722996711730957,
-10.449664115905762,
-29.81739044189453,
34.17583084106445,
32.03425216674805,
29.93241... |
[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] | [
-3.00421404838562,
-0.2079250067472458,
0.4355280101299286,
0.13642899692058563,
0.2201170027256012,
0.041937001049518585,
2.5123209953308105,
-0.5205749869346619,
0.06632699817419052,
-2.713587999343872,
0.09331800043582916,
1.439458966255188,
-3.214759111404419,
-1.2984280586242676,
0.... | [
-284306.65625
] | [
-43.98143005371094,
-14.290791511535645,
-9.080436706542969,
-51.164794921875,
26.893781661987305,
-0.8572525382041931,
-6.66271448135376,
-105.71302032470703,
65.78433227539062,
5.02431058883667,
-0.7093937397003174,
-0.9949548244476318,
15.998432159423828,
11.306516647338867,
6.4336638... |
[H:7][C:2](=[N:10][O:12][C:1]([H:4])([H:5])[H:6])[O:13][C:3](=[O:14])[N:11]([H:8])[H:9] | [
3.762360095977783,
-0.33660000562667847,
0.08867300301790237,
0.21193599700927734,
0.48244398832321167,
0.15884900093078613,
-2.1578478813171387,
0.07804299890995026,
-0.010815000161528587,
3.88200306892395,
-0.4247719943523407,
1.2918310165405273,
3.931178092956543,
-1.4607950448989868,
... | [
-284245.25
] | [
-55.55159378051758,
-26.696226119995117,
51.763084411621094,
94.63436126708984,
-28.183252334594727,
26.826805114746094,
84.5645980834961,
116.95415496826172,
16.681554794311523,
-12.903539657592773,
10.081077575683594,
-63.55340576171875,
-13.972671508789062,
66.3283462524414,
2.0388638... |
[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] | [
-0.00848000030964613,
0.04781400039792061,
-0.0701730027794838,
-0.8780819773674011,
-1.1460210084915161,
-0.38787099719047546,
1.506289005279541,
-0.17577600479125977,
0.0751660019159317,
-2.3868019580841064,
0.799888014793396,
0.2162500023841858,
-1.9510689973831177,
2.411412000656128,
... | [
-284327.25
] | [
-1.934946894645691,
31.653963088989258,
4.9053955078125,
-7.5378007888793945,
26.12183952331543,
2.896428346633911,
-79.05291748046875,
104.43354797363281,
-11.58395004272461,
9.66937255859375,
4.4295573234558105,
-18.85044288635254,
-2.0005903244018555,
-2.9829530715942383,
-12.51842308... |
[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] | [
-0.6942480206489563,
-1.4032180309295654,
-0.3600049912929535,
0.6889190077781677,
-0.82327800989151,
-0.3011910021305084,
-0.4808120131492615,
1.3062440156936646,
-0.40432101488113403,
-1.1388959884643555,
-1.0779629945755005,
1.4498310089111328,
-1.1700119972229004,
-1.1003010272979736,
... | [
-284219.8125
] | [
12.211546897888184,
-95.69617462158203,
27.141382217407227,
-101.84074401855469,
120.72427368164062,
104.89453887939453,
-79.51824188232422,
91.86272430419922,
15.89297866821289,
-43.238555908203125,
3.2119646072387695,
-31.46422004699707,
-23.43526840209961,
11.810221672058105,
-82.5937... |
[H:9][C:3](=[O:14])[N:11]=[C:2]([N:10]([H:7])[O:13][H:8])[O:12][C:1]([H:4])([H:5])[H:6] | [
2.614696979522705,
-0.645904004573822,
-0.11883799731731415,
0.4744350016117096,
0.297776997089386,
0.08169600367546082,
-1.2476049661636353,
-1.4408459663391113,
0.16344499588012695,
2.263292074203491,
-1.4419770240783691,
-0.7630149722099304,
3.6399590969085693,
-0.3703939914703369,
-0... | [
-284303.1875
] | [
31.515504837036133,
-11.53892707824707,
35.906192779541016,
-15.656978607177734,
-17.16507339477539,
3.1903958320617676,
-4.035699844360352,
-1.612692952156067,
-11.363310813903809,
-9.782792091369629,
2.6639256477355957,
-3.26889705657959,
-16.82808494567871,
3.1623356342315674,
4.76719... |
[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] | [
-0.9516580104827881,
1.3471369743347168,
-0.6330689787864685,
0.5011360049247742,
-0.7087429761886597,
-0.6339820027351379,
1.7029340267181396,
-0.1221029981970787,
0.07727199792861938,
-1.2975419759750366,
1.9542959928512573,
0.19573700428009033,
-0.03869599848985672,
1.80656099319458,
... | [
-284308.53125
] | [
-14.160674095153809,
-4.392989158630371,
30.484519958496094,
-19.63195037841797,
-14.631996154785156,
20.786745071411133,
-37.56711959838867,
-0.14931976795196533,
36.255001068115234,
-6.249581813812256,
-4.039945125579834,
8.367704391479492,
19.72465705871582,
-1.0486938953399658,
-15.0... |
[H+:9].[H:8][C:3](=[O:13])[C:2]([H:6])([H:7])/[C:1](=[N:11]/[O-:14])/[N:10]([H:5])[O:12][H:4] | [
0.29292500019073486,
-0.3965960144996643,
0.18507300317287445,
-1.0551890134811401,
-1.1157759428024292,
0.2955529987812042,
-2.25498104095459,
-0.4600990116596222,
-0.2272219955921173,
1.923442006111145,
1.7731460332870483,
0.30483898520469666,
-0.681888997554779,
1.224702000617981,
0.4... | [
-284213.15625
] | [
-2.027726650238037,
-79.3404312133789,
36.59552764892578,
-9.311849594116211,
-89.74259185791016,
25.839990615844727,
0.5373975038528442,
100.73055267333984,
-33.76020812988281,
-66.18714141845703,
6.439534664154053,
-42.13502502441406,
-20.85601806640625,
10.018636703491211,
6.414132118... |
[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] | [
-1.7305539846420288,
-0.2991200089454651,
0.05619699880480766,
-1.129865050315857,
1.1703740358352661,
-0.35117900371551514,
2.2207319736480713,
-0.095039002597332,
0.4840649962425232,
-0.16686299443244934,
-0.7113310098648071,
-0.9256049990653992,
-1.243422031402588,
2.101447105407715,
... | [
-284264.78125
] | [
35.501651763916016,
29.59886932373047,
-23.773576736450195,
-22.695764541625977,
2.8293001651763916,
100.96821594238281,
48.01216125488281,
-108.30101013183594,
-32.91331481933594,
-37.978885650634766,
-42.29634475708008,
44.2065544128418,
-16.611459732055664,
-62.41651916503906,
-53.803... |
[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] | [
1.2645809650421143,
0.9464880228042603,
1.0583440065383911,
-0.47403499484062195,
-0.7387229800224304,
0.5853779911994934,
-1.649901032447815,
-0.15587399899959564,
-0.15301600098609924,
2.3947041034698486,
0.6768820285797119,
1.2467410564422607,
1.3330600261688232,
1.6764179468154907,
0... | [
-284284.28125
] | [
39.240909576416016,
-78.91307067871094,
19.569564819335938,
-45.84641647338867,
-95.61438751220703,
41.87990951538086,
-33.743125915527344,
90.96621704101562,
21.968576431274414,
-49.563995361328125,
18.25313949584961,
7.878575801849365,
-10.53761100769043,
41.721012115478516,
-9.7425422... |
[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[H:9] | [
1.2827730178833008,
-0.5269730091094971,
0.05694200098514557,
-0.09171800315380096,
-0.9468280076980591,
0.4312269985675812,
-3.0882439613342285,
0.3175390064716339,
-0.33837899565696716,
1.7909719944000244,
2.5451231002807617,
0.6193879842758179,
2.377742052078247,
0.7726290225982666,
-... | [
-284184.25
] | [
167.99163818359375,
6.414185523986816,
-58.37752914428711,
163.3328094482422,
-125.59562683105469,
98.09791564941406,
-81.44989776611328,
-0.06094645708799362,
-88.465087890625,
-97.25141143798828,
-60.17249298095703,
-34.269996643066406,
-51.26552200317383,
21.313894271850586,
61.728134... |
[H+:6].[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[N:11]([C:1](=[O:12])[N:10]([H:4])[H:5])[O-:13] | [
0.9995070099830627,
0.6396719813346863,
0.11458499729633331,
-0.5758979916572571,
-1.044711947441101,
0.6332910060882568,
-2.1478919982910156,
-0.5864710211753845,
0.2065020054578781,
-0.008155999705195427,
2.7626430988311768,
0.3200010061264038,
-0.8999109864234924,
1.4629850387573242,
... | [
-284198
] | [
-52.92630386352539,
80.8935775756836,
-85.61426544189453,
-26.83230209350586,
-15.47684097290039,
-52.293121337890625,
48.205116271972656,
60.2925910949707,
62.09482192993164,
4.851013660430908,
-99.33098602294922,
-52.977210998535156,
38.7032470703125,
0.6686583757400513,
27.69206809997... |
[H:9][C:3](=[O:14])[O:13][C:2](=[N:10][C:1]([H:4])([H:5])[H:6])[N:11]([H:7])[O:12][H:8] | [
-2.033799886703491,
-1.0153969526290894,
0.074692003428936,
0.19951699674129486,
-0.6726610064506531,
0.14711399376392365,
-0.4610919952392578,
1.563513994216919,
0.3034909963607788,
-2.1685619354248047,
-1.6636650562286377,
0.94411301612854,
-2.2625091075897217,
0.03599800169467926,
0.1... | [
-284298.75
] | [
-43.690914154052734,
-24.784263610839844,
-21.829132080078125,
6.673043251037598,
31.40123176574707,
-4.856449604034424,
-13.498023986816406,
9.143560409545898,
-13.253435134887695,
-5.85312032699585,
13.653011322021484,
8.678295135498047,
-10.168817520141602,
0.2916906177997589,
11.7004... |
[H:8][C:3](=[O:13])[N:10]([H:7])/[C:2](=[N:11]/[O:14][H:9])/[C:1]([H:5])([H:6])[O:12][H:4] | [
-0.6935979723930359,
1.250709056854248,
0.3276669979095459,
-0.564520001411438,
-0.4138390123844147,
0.029789999127388,
1.9330250024795532,
-0.29791000485420227,
-0.014724000357091427,
-0.07607799768447876,
2.837373971939087,
-1.1032589673995972,
-1.7684500217437744,
1.5762640237808228,
... | [
-284224.0625
] | [
37.536888122558594,
-8.206613540649414,
100.31771850585938,
79.32950592041016,
186.89694213867188,
1.6981301307678223,
-32.25371551513672,
32.75147247314453,
53.4909782409668,
42.958740234375,
-65.93644714355469,
96.0535888671875,
29.162452697753906,
-2.324305295944214,
-33.3939781188964... |
[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] | [
-1.955482006072998,
-0.1797180026769638,
0.5166919827461243,
-0.3415049910545349,
-0.025234000757336617,
0.5660539865493774,
2.04180908203125,
-0.15807299315929413,
-0.10154200345277786,
-2.30472993850708,
-0.44734400510787964,
-1.483585000038147,
-1.932237982749939,
-1.369521975517273,
... | [
-284205.53125
] | [
47.910587310791016,
-5.941014289855957,
120.2943115234375,
-45.78525161743164,
-0.8167816996574402,
-2.3245270252227783,
25.439348220825195,
60.21635437011719,
-21.390226364135742,
-13.938302993774414,
75.55843353271484,
82.30830383300781,
-23.701671600341797,
65.68915557861328,
-51.8883... |
[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] | [
-1.013815999031067,
0.46209800243377686,
-0.0865359976887703,
1.2929500341415405,
0.34237998723983765,
0.02147500030696392,
2.332390069961548,
-0.6254119873046875,
0.1265210062265396,
-2.3908729553222656,
-1.7468849420547485,
0.6442989706993103,
-3.199537992477417,
0.6811559796333313,
0.... | [
-284219
] | [
-35.32775115966797,
56.918479919433594,
-2.5797085762023926,
-7.366473197937012,
47.975093841552734,
3.9671452045440674,
125.5098876953125,
-57.994293212890625,
-33.51447296142578,
5.986817836761475,
-47.47277069091797,
52.91070556640625,
51.73958969116211,
-39.32115936279297,
0.81507527... |
[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] | [
-0.7705540060997009,
-0.3851679861545563,
0.9297389984130859,
-0.18078500032424927,
1.0747770071029663,
0.9035699963569641,
1.558197021484375,
-0.7152379751205444,
-0.5557699799537659,
-3.1821680068969727,
-0.3720960021018982,
-1.0917929410934448,
-0.43659600615501404,
-1.0787169933319092,... | [
-284197
] | [
-114.49422454833984,
30.388208389282227,
-66.51473236083984,
-33.00306701660156,
-34.898658752441406,
-28.058748245239258,
23.74411964416504,
-129.802978515625,
14.199261665344238,
109.30126190185547,
53.288787841796875,
-4.45365571975708,
-13.907808303833008,
-1.6733250617980957,
4.0344... |
[H+:4].[H+:5].[H:6]/[C-:1]=[O+:12]/[C:2](=[C:3](/[O-:14])\[O:13][H:9])/[N-:10][N:11]([H:7])[H:8] | [
2.401185989379883,
-0.7588210105895996,
0.15858900547027588,
0.3389880061149597,
0.13927899301052094,
-0.17716799676418304,
-1.2894550561904907,
-0.4086349904537201,
-0.05902500078082085,
2.823681116104126,
-0.8205940127372742,
1.475754976272583,
3.146780014038086,
0.4260840117931366,
-0... | [
-284211.75
] | [
112.6883773803711,
-41.064151763916016,
22.819868087768555,
-91.15523529052734,
-51.93230056762695,
-1.9461896419525146,
28.182270050048828,
-9.248080253601074,
22.937053680419922,
-45.2224006652832,
7.986766815185547,
-92.39826202392578,
-67.54829406738281,
-93.91637420654297,
26.866916... |
[H:7][C:2](=[N:10][O:13][C:3](=[N:11][O:14][H:9])[H:8])[C:1]([H:5])([H:6])[O:12][H:4] | [
-3.1190860271453857,
-0.32302600145339966,
0.03527599945664406,
-1.665349006652832,
-0.803604006767273,
-0.027893999591469765,
1.6458909511566162,
0.18565399944782257,
-0.05429999902844429,
-2.402086019515991,
1.3782069683074951,
-0.4326319992542267,
-3.6556899547576904,
-0.681163012981414... | [
-284257.03125
] | [
13.469136238098145,
17.82720375061035,
-2.74257755279541,
-3.258971691131592,
-23.808862686157227,
-3.4719038009643555,
26.35308265686035,
17.951265335083008,
7.101498126983643,
11.406525611877441,
14.33842945098877,
-5.939033031463623,
3.824450731277466,
0.3452933132648468,
13.297782897... |
[H:9][C:3](=[O:14])[O:13][C:2](=[N:10][C:1]([H:4])([H:5])[H:6])[N:11]([H:7])[O:12][H:8] | [
2.5575220584869385,
-0.05712499842047691,
0.4410949945449829,
0.5407230257987976,
-0.38949400186538696,
-0.19493800401687622,
-1.7985869646072388,
-0.6242859959602356,
-0.15997500717639923,
3.1217880249023438,
0.22251500189304352,
-0.6524909734725952,
3.2297821044921875,
-0.771057009696960... | [
-284227.0625
] | [
76.33499145507812,
-11.406384468078613,
-21.904550552368164,
-54.290077209472656,
63.361568450927734,
4.873922348022461,
-61.5844612121582,
-29.60610580444336,
48.72913360595703,
-16.450786590576172,
-6.816868782043457,
79.72093963623047,
-27.066980361938477,
50.96756362915039,
-40.60116... |
[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[O:13][C:1](=[O:12])[N:10]([H:4])[H:5])[H:9] | [
-1.650607943534851,
-0.23318900167942047,
0.0306170005351305,
0.29364800453186035,
0.9862070083618164,
0.656702995300293,
2.9911110401153564,
-0.8194950222969055,
-0.5486239790916443,
-3.6286869049072266,
-0.636584997177124,
-0.3766370117664337,
-2.9231319427490234,
0.7894390225410461,
-... | [
-284312.09375
] | [
-21.070531845092773,
-37.34928512573242,
-6.41413688659668,
10.141709327697754,
-30.61992835998535,
-47.0313835144043,
-34.81520462036133,
104.67493438720703,
-43.886051177978516,
27.41029167175293,
15.578910827636719,
-10.839289665222168,
-4.429372310638428,
-19.74897575378418,
4.423621... |
[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] | [
-2.82490611076355,
-1.1833330392837524,
-0.05563100054860115,
-0.4691849946975708,
1.190310001373291,
0.5163030028343201,
2.3471779823303223,
-0.10599800199270248,
0.059735000133514404,
-2.8761749267578125,
-2.2506039142608643,
-0.09147900342941284,
-3.7058379650115967,
-0.5605729818344116... | [
-284264.625
] | [
7.551619052886963,
5.615363121032715,
8.622925758361816,
-7.5833659172058105,
40.59091567993164,
-39.3026123046875,
3.5844333171844482,
-19.102500915527344,
-17.642578125,
-2.5940427780151367,
-9.576080322265625,
-4.681324005126953,
-3.0056958198547363,
-0.44076967239379883,
-4.157380580... |
[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] | [
2.1189560890197754,
0.7453719973564148,
-0.20650500059127808,
-0.4190770089626312,
-1.0950820446014404,
-0.3912560045719147,
-2.376065969467163,
0.37404298782348633,
-0.2459769994020462,
3.2169981002807617,
-1.1493439674377441,
0.20077300071716309,
2.0956289768218994,
1.6957110166549683,
... | [
-284260.6875
] | [
45.008968353271484,
-100.29322052001953,
-7.843883514404297,
-41.6673698425293,
2.5196752548217773,
58.96842575073242,
32.1517219543457,
-3.247574806213379,
60.53372573852539,
-27.830820083618164,
94.46837615966797,
-38.93458938598633,
6.402784824371338,
-20.044918060302734,
22.766788482... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N:11]([H:6])/[C:1](=[N:10]\[O:12][H:4])/[H:5] | [
1.7831439971923828,
-0.7091109752655029,
-0.20389799773693085,
-1.530387043952942,
-0.8459050059318542,
0.42246299982070923,
-2.129986047744751,
0.24508999288082123,
-0.48957499861717224,
0.6469770073890686,
1.4820760488510132,
-0.05981000140309334,
2.4816880226135254,
-1.7862069606781006,... | [
-284141.28125
] | [
37.37345504760742,
-159.65255737304688,
-8.622397422790527,
-196.4988250732422,
-36.753204345703125,
35.2564811706543,
-1.5535595417022705,
147.07205200195312,
66.00093841552734,
-78.1975326538086,
-24.82825469970703,
-14.34756088256836,
-32.593990325927734,
86.79773712158203,
-9.6932897... |
[H:8]/[C:3]/1=[N:10]/[O:13][C:2]([O:12][C:1]([O:14][N:11]1[H:9])([H:4])[H:5])([H:6])[H:7] | [
1.1486300230026245,
1.1651309728622437,
0.20718300342559814,
1.067196011543274,
-1.1244330406188965,
0.39482399821281433,
-1.7867679595947266,
-0.007038000039756298,
0.12563000619411469,
1.7440060377120972,
2.03529691696167,
-0.15797699987888336,
0.9869040250778198,
1.3187769651412964,
1... | [
-284226.03125
] | [
43.58600997924805,
23.529619216918945,
-75.4627685546875,
76.39263153076172,
-57.13747787475586,
-130.1763916015625,
-32.62053298950195,
-147.74737548828125,
-2.6193268299102783,
4.646809101104736,
-22.8525390625,
5.435713291168213,
-11.145316123962402,
-8.559649467468262,
36.97626113891... |
[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] | [
-0.4216330051422119,
-0.13311299681663513,
-0.2780829966068268,
-0.2850419878959656,
1.2887870073318481,
0.27445000410079956,
1.729092001914978,
-0.9259219765663147,
-0.1558780074119568,
-3.1225080490112305,
-1.0305490493774414,
0.7154750227928162,
-2.417923927307129,
0.37593701481819153,
... | [
-284308.40625
] | [
-63.855690002441406,
2.713850975036621,
21.67818260192871,
4.304923057556152,
7.4377055168151855,
2.1670868396759033,
-37.6425666809082,
1.6263819932937622,
80.32957458496094,
-9.944670677185059,
-6.377280235290527,
-8.808255195617676,
-24.193378448486328,
3.777099609375,
-9.925826072692... |
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[O:14]/[C:3](=[N:11]/[H:9])/[N:10]([H:7])[H:8] | [
-2.891840934753418,
0.08747900277376175,
-0.09323800355195999,
-0.6674110293388367,
0.021817000582814217,
0.1304599940776825,
1.6609859466552734,
-0.006517000030726194,
-0.28419700264930725,
-3.0819180011749268,
0.15587599575519562,
1.0183219909667969,
-2.5472609996795654,
1.22247302532196... | [
-284321.40625
] | [
-50.59674072265625,
66.6816177368164,
13.8707857131958,
-37.38056945800781,
-73.28462982177734,
-32.84410858154297,
-1.0907928943634033,
0.20170697569847107,
55.70866775512695,
17.963729858398438,
0.7577906250953674,
-22.285839080810547,
-49.0790901184082,
-63.69057846069336,
18.94328308... |
[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] | [
-1.8797270059585571,
1.486454963684082,
0.19012199342250824,
-1.4713259935379028,
-0.06394000351428986,
0.04816899821162224,
0.8124920129776001,
0.7982040047645569,
-0.19374799728393555,
-3.0457849502563477,
1.6315200328826904,
0.24481399357318878,
-1.5529550313949585,
1.960284948348999,
... | [
-284237.375
] | [
-8.615317344665527,
-32.876121520996094,
27.583438873291016,
-71.90257263183594,
45.76303482055664,
-11.823697090148926,
5.230693340301514,
56.6505241394043,
-57.0716438293457,
57.63336944580078,
-12.526436805725098,
6.884072780609131,
-1.2171694040298462,
5.277802467346191,
7.5262331962... |
[H+:9].[H:8][C:3](=[O:13])[C:2]([H:6])([H:7])/[C:1](=[N:11]/[O-:14])/[N:10]([H:5])[O:12][H:4] | [
-0.11249200254678726,
-0.5815770030021667,
0.29848000407218933,
1.195080041885376,
-1.2007850408554077,
0.4305010139942169,
2.0648601055145264,
-0.2542479932308197,
-0.35057899355888367,
-0.2486560046672821,
1.7955880165100098,
-0.7144129872322083,
0.08971100300550461,
1.0436429977416992,
... | [
-284210.34375
] | [
-128.89059448242188,
11.650404930114746,
-22.187686920166016,
2.928471565246582,
96.45457458496094,
-25.395814895629883,
55.25007629394531,
61.32238006591797,
35.7574577331543,
81.57125854492188,
-6.923361778259277,
-70.67398834228516,
5.47852897644043,
7.306589126586914,
-11.11841011047... |
[H:6][C:1](=[N:11][N:10]([H:4])[H:5])[O:12][C:2]([H:7])([H:8])[O:13][C:3](=[O:14])[H:9] | [
-1.7289299964904785,
-0.6126840114593506,
-0.008437000215053558,
0.5810739994049072,
-0.1969520002603531,
0.03175799921154976,
2.9476358890533447,
0.10705800354480743,
0.11378800123929977,
-4.088313102722168,
0.5755919814109802,
0.7715439796447754,
-3.8227460384368896,
1.545058012008667,
... | [
-284298.9375
] | [
2.5831356048583984,
-38.997989654541016,
-22.447908401489258,
23.48906135559082,
56.39706802368164,
-27.741849899291992,
11.944329261779785,
14.641864776611328,
-49.142677307128906,
11.088116645812988,
-22.189176559448242,
-3.7275822162628174,
12.313514709472656,
16.53340721130371,
-22.4... |
[H:6]/[C:1](=[N:11]\[N:10]([H:4])[H:5])/[O:12][C:2]([H:7])([H:8])[O:13][C:3](=[O:14])[H:9] | [
-1.6850999593734741,
-0.8515530228614807,
0.14534500241279602,
0.44238999485969543,
-0.15146000683307648,
0.11217399686574936,
2.796747922897339,
0.1946129947900772,
-0.08390499651432037,
-4.067877769470215,
0.7218459844589233,
0.5834559798240662,
-3.0730650424957275,
1.9107730388641357,
... | [
-284261.0625
] | [
-42.57276916503906,
16.248090744018555,
16.52996253967285,
46.84342575073242,
-75.91658020019531,
2.244128465652466,
-16.040632247924805,
-56.514408111572266,
44.25904083251953,
17.305335998535156,
-36.98774337768555,
-3.1940183639526367,
0.8453848361968994,
-23.485137939453125,
-30.5343... |
[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] | [
-1.640205979347229,
-0.6088709831237793,
-0.010967999696731567,
-0.3436799943447113,
-0.08727099746465683,
0.47304999828338623,
2.001089096069336,
0.394991010427475,
0.09097100049257278,
-2.6350560188293457,
1.164033055305481,
-0.4950549900531769,
-1.6991209983825684,
-1.632277011871338,
... | [
-284183.90625
] | [
-22.458087921142578,
63.385990142822266,
-120.84053039550781,
-41.256675720214844,
-185.21974182128906,
118.88359069824219,
72.9537124633789,
91.23776245117188,
-57.3623161315918,
-6.072684288024902,
-75.185546875,
37.25170135498047,
-30.656190872192383,
-14.259928703308105,
10.936902999... |
[H+:8].[H+:9].[H:6][C:2]([H:7])(/[C:1](=[N:11]/[N:10]([H:4])[H:5])/[O:13][C-:3]=[O:14])[O-:12] | [
0.32777300477027893,
0.045024000108242035,
0.028001999482512474,
0.6158109903335571,
-1.4772820472717285,
0.2629320025444031,
-2.0433130264282227,
0.1945749968290329,
0.09152200073003769,
1.810865044593811,
2.549021005630493,
-0.2376980036497116,
0.5469380021095276,
2.5175440311431885,
0... | [
-284233.5625
] | [
-107.17225646972656,
-124.32290649414062,
57.42535400390625,
-27.490339279174805,
37.07078552246094,
54.31277847290039,
-8.774784088134766,
51.22903060913086,
-29.231861114501953,
90.27935028076172,
46.114784240722656,
-10.604389190673828,
9.455533027648926,
-23.871341705322266,
-48.3291... |
[H+:4].[H+:5].[H+:9].[H:6]/[C-:1]=[C:2](\[N-:11][O-:14])/[O:12][N:10]([H:7])[C:3](=[O:13])[H:8] | [
1.81797194480896,
1.301630973815918,
-0.18070299923419952,
0.6497250199317932,
0.3384320139884949,
-0.06390199810266495,
-1.9776450395584106,
-0.5024610161781311,
0.09237600117921829,
1.6682579517364502,
2.2061519622802734,
0.9064310193061829,
1.3626819849014282,
2.064516067504883,
-1.48... | [
-284104.5
] | [
-15.507567405700684,
50.656776428222656,
8.010746002197266,
103.84815216064453,
93.96636199951172,
-10.079594612121582,
-51.488040924072266,
-48.40182876586914,
-98.71517944335938,
15.071565628051758,
-66.97288513183594,
-88.62166595458984,
47.46515655517578,
-51.3585319519043,
89.359542... |
[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] | [
0.9997879862785339,
1.294631004333496,
0.7725340127944946,
-0.4104880094528198,
-0.7653279900550842,
0.6560440063476562,
-1.6608699560165405,
-0.14721399545669556,
-0.0806180015206337,
1.8416049480438232,
1.5182089805603027,
1.404086947441101,
1.0593680143356323,
1.9047139883041382,
-0.1... | [
-284303.34375
] | [
-5.888205051422119,
-35.25479507446289,
-21.377182006835938,
-59.3507194519043,
-6.1330342292785645,
36.982017517089844,
-15.448714256286621,
-20.36713981628418,
6.282700538635254,
5.368208408355713,
-5.784908294677734,
6.380392074584961,
2.2058892250061035,
-11.613147735595703,
4.450879... |
[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] | [
-0.8783100247383118,
0.2680149972438812,
0.9069420099258423,
-0.6641340255737305,
1.5123770236968994,
0.11231599748134613,
1.5896600484848022,
-0.7958160042762756,
-0.3226200044155121,
-2.206592082977295,
-1.836182951927185,
-0.9382579922676086,
-0.679652988910675,
0.3685239851474762,
1.... | [
-284257.53125
] | [
-51.99080276489258,
5.97097635269165,
2.229048252105713,
-29.42827796936035,
-13.480088233947754,
21.168851852416992,
-22.159076690673828,
29.707761764526367,
23.08485984802246,
5.9452691078186035,
3.678058624267578,
29.49266242980957,
8.007665634155273,
-10.048763275146484,
3.4098272323... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.