smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
-1.3202530145645142,
0.20606599748134613,
-0.091730996966362,
-2.2576730251312256,
0.8494189977645874,
-0.9562050104141235,
-0.09985800087451935,
-0.018873000517487526,
-0.4502890110015869,
0.6896759867668152,
-0.39715099334716797,
1.8849660158157349,
2.0200819969177246,
-1.26151704788208,... | [
-518282.71875
] | [
-5.676398277282715,
-25.330886840820312,
27.00032615661621,
21.961627960205078,
17.45570945739746,
19.864269256591797,
-47.29597854614258,
50.073143005371094,
-44.483524322509766,
-30.910667419433594,
-6.174541473388672,
11.176748275756836,
-39.592342376708984,
8.038872718811035,
-64.465... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
2.8015480041503906,
-0.5192450284957886,
0.6244320273399353,
-1.587609052658081,
3.3854520320892334,
1.5582120418548584,
1.548753023147583,
-0.4436039924621582,
-1.4838809967041016,
2.039594888687134,
0.1979150027036667,
0.00570600014179945,
-1.1012849807739258,
2.3955860137939453,
1.042... | [
-599466.625
] | [
2.936573028564453,
9.851630210876465,
30.335756301879883,
0.40797698497772217,
-13.218988418579102,
0.35933223366737366,
-51.3811149597168,
-6.22416353225708,
-78.45977783203125,
9.360161781311035,
10.79372501373291,
72.96028900146484,
-20.662872314453125,
2.7177250385284424,
57.80084609... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
-0.11989299952983856,
-1.1032600402832031,
3.255707025527954,
0.22134000062942505,
1.8711730241775513,
-0.3251059949398041,
-0.09393899887800217,
2.6289820671081543,
-1.4816850423812866,
-0.8020200133323669,
-0.14574800431728363,
2.569124937057495,
0.058736998587846756,
0.5690950155258179,... | [
-518286.9375
] | [
-23.059415817260742,
47.428565979003906,
0.9286804795265198,
15.19041633605957,
-31.60235595703125,
38.707763671875,
14.637076377868652,
-25.864728927612305,
6.538281440734863,
46.10200119018555,
-34.07914352416992,
2.087207555770874,
-34.369842529296875,
19.3789005279541,
-22.7505455017... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
-0.20393900573253632,
1.9305700063705444,
1.060299038887024,
0.5378080010414124,
3.114763021469116,
0.6967020034790039,
-0.04816700145602226,
0.7750359773635864,
0.3862839937210083,
-1.490231990814209,
-0.44992101192474365,
2.089031934738159,
-0.970058023929596,
-1.631242036819458,
0.060... | [
-518319.6875
] | [
-9.100008010864258,
-58.82219314575195,
-13.090054512023926,
-9.913900375366211,
-33.66812515258789,
-16.893312454223633,
5.462688446044922,
69.57974243164062,
14.528020858764648,
4.246953964233398,
-9.847811698913574,
18.035709381103516,
15.119763374328613,
37.5728874206543,
5.739813804... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
-0.631775975227356,
2.0068249702453613,
-0.23802000284194946,
4.4673380851745605,
-1.650642991065979,
0.010014999657869339,
-1.8384970426559448,
-0.06219799816608429,
0.7001019716262817,
-0.4259980022907257,
0.9678270220756531,
0.3801650106906891,
3.599821090698242,
-0.7929649949073792,
... | [
-599490.375
] | [
8.566183090209961,
-4.024054050445557,
20.23288345336914,
-17.181303024291992,
12.325776100158691,
-3.2398195266723633,
-6.923498153686523,
-18.57340431213379,
19.363794326782227,
8.70510196685791,
32.8304557800293,
-29.95604705810547,
31.196073532104492,
-4.872747421264648,
1.3842645883... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
-0.8968600034713745,
-0.3802900016307831,
0.09882000088691711,
-1.115563988685608,
-1.687371015548706,
-0.23782099783420563,
0.17978300154209137,
0.3111020028591156,
-0.18810999393463135,
-0.738768994808197,
2.0878899097442627,
1.2763619422912598,
0.8014249801635742,
2.7083959579467773,
... | [
-518322.28125
] | [
-10.991354942321777,
50.0404167175293,
13.283403396606445,
18.58995819091797,
-17.386009216308594,
-11.049666404724121,
-37.50539016723633,
-91.41372680664062,
-15.708721160888672,
14.973018646240234,
17.9788818359375,
0.9764738082885742,
-17.79500961303711,
-17.57795524597168,
24.463054... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
0.32866600155830383,
2.3366661071777344,
-0.04408400133252144,
-0.1857759952545166,
-3.3416690826416016,
-0.46202701330184937,
1.9344170093536377,
1.4538110494613647,
1.7806600332260132,
0.4967939853668213,
1.4202990531921387,
0.7684810161590576,
0.36504799127578735,
-2.2601609230041504,
... | [
-599499.8125
] | [
-3.561710834503174,
-17.109054565429688,
22.102252960205078,
5.775528430938721,
23.29261589050293,
8.653043746948242,
11.28139591217041,
-2.5866456031799316,
23.697315216064453,
-22.33568572998047,
10.250359535217285,
-55.808067321777344,
3.017975091934204,
-51.124752044677734,
15.335933... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
0.23534399271011353,
0.8139730095863342,
1.157431960105896,
-1.1359050273895264,
1.3377829790115356,
1.3885780572891235,
0.7600970268249512,
0.6951299905776978,
-0.024942999705672264,
3.0183489322662354,
0.6406800150871277,
-0.9805570244789124,
2.866158962249756,
-0.054420001804828644,
1... | [
-518270.25
] | [
9.442231178283691,
48.843055725097656,
52.89510726928711,
2.8661768436431885,
-36.949005126953125,
-43.8742790222168,
-106.27410888671875,
-13.059571266174316,
69.87342834472656,
-34.338523864746094,
-9.717463493347168,
-18.060945510864258,
-101.80337524414062,
10.13154125213623,
9.54239... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
1.8164269924163818,
2.1143910884857178,
-0.593097984790802,
0.11539500206708908,
-0.1193310022354126,
3.3630568981170654,
1.9183169603347778,
-0.33948901295661926,
-1.3199549913406372,
1.1399320363998413,
1.162811040878296,
-0.7307729721069336,
-0.2614080011844635,
0.412541002035141,
2.3... | [
-599469
] | [
28.123645782470703,
60.477272033691406,
3.0432755947113037,
15.197495460510254,
11.772696495056152,
-37.50215530395508,
8.511329650878906,
-9.232339859008789,
5.636981964111328,
-64.45124053955078,
-27.486698150634766,
25.98570442199707,
-42.162200927734375,
-48.3853645324707,
55.3713760... |
[H:16][c:12]1[c:13]([n:11][c:15]([c:14]([n:10]1)[H:18])[H:19])[H:17].[H:7][C:4]([H:8])([H:9])[C:2](=[O:1])[N:3]([H:5])[H:6] | [
-0.14011000096797943,
2.4382688999176025,
1.4902689456939697,
-0.17488999664783478,
1.2168899774551392,
1.5463989973068237,
0.9628999829292297,
0.45982998609542847,
1.5595790147781372,
-1.4624090194702148,
0.4245299994945526,
1.606389045715332,
0.9305899739265442,
-0.5615800023078918,
1.... | [
-297158.03125
] | [
-6.983892917633057,
-6.833810806274414,
0.43077677488327026,
12.525728225708008,
-12.231651306152344,
0.31884831190109253,
-11.897317886352539,
-9.677395820617676,
0.6352443099021912,
-14.848288536071777,
2.514371156692505,
0.15752802789211273,
-2.3809115886688232,
20.55317497253418,
-0.... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
-0.3787359893321991,
-0.744147002696991,
3.199908971786499,
1.3928760290145874,
1.3120540380477905,
-0.625357985496521,
2.2359158992767334,
1.3635740280151367,
-1.703220009803772,
0.164792001247406,
-1.0376789569854736,
2.0660440921783447,
0.25906699895858765,
0.2332649976015091,
1.21905... | [
-518288.71875
] | [
-23.937129974365234,
14.326163291931152,
14.324004173278809,
-42.885433197021484,
-46.42034149169922,
73.51107788085938,
15.418094635009766,
-36.219058990478516,
4.6271185874938965,
18.87732696533203,
76.76628875732422,
-34.441009521484375,
3.2258007526397705,
-60.7735595703125,
8.385644... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
-1.1446800231933594,
-1.915336012840271,
-1.1934599876403809,
0.27411898970603943,
1.9363889694213867,
1.1435480117797852,
1.1606459617614746,
3.018254041671753,
1.283566951751709,
-0.528194010257721,
-0.7511389851570129,
-1.3153760433197021,
-0.4814800024032593,
-0.02811500057578087,
-0... | [
-518328.625
] | [
6.370320796966553,
25.856128692626953,
-3.5897066593170166,
-7.212327003479004,
-44.643089294433594,
-4.750572204589844,
5.0350518226623535,
-4.314065456390381,
-18.382949829101562,
11.685912132263184,
24.472789764404297,
39.902313232421875,
24.353633880615234,
19.763957977294922,
-60.72... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
2.2479560375213623,
1.7299089431762695,
-0.34409299492836,
-1.0749249458312988,
-1.986752986907959,
0.3736940026283264,
1.9937809705734253,
0.9842569828033447,
2.0882248878479004,
1.4180430173873901,
1.4459969997406006,
0.49130499362945557,
-1.3538399934768677,
-0.7966439723968506,
0.280... | [
-599497.25
] | [
8.797052383422852,
-11.186796188354492,
-13.590898513793945,
2.7112245559692383,
30.318843841552734,
-6.99276065826416,
2.611656904220581,
-13.066441535949707,
12.601889610290527,
-19.322429656982422,
30.198436737060547,
-42.341060638427734,
-31.456403732299805,
-47.80441665649414,
-11.3... |
[H:16][c:12]1[c:13]([n:11][c:15]([c:14]([n:10]1)[H:18])[H:19])[H:17].[H:7][C:4]([H:8])([H:9])[C:2](=[O:1])[N:3]([H:5])[H:6] | [
-1.5181390047073364,
2.1936190128326416,
1.5247390270233154,
-1.5529199838638306,
0.9722399711608887,
1.5808689594268799,
-0.415120005607605,
0.21518999338150024,
1.5940489768981934,
-2.8404390811920166,
0.1798900067806244,
1.6408590078353882,
-0.4474399983882904,
-0.8062199950218201,
1.... | [
-297154.5625
] | [
-0.030540820211172104,
-15.051644325256348,
0.6886691451072693,
5.969387531280518,
7.319469451904297,
-0.44436389207839966,
6.981780052185059,
-5.246243000030518,
0.10716027766466141,
-13.400671005249023,
0.5996507406234741,
0.22482930123806,
1.6706273555755615,
21.012332916259766,
-0.98... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
0.8406339883804321,
-1.8034729957580566,
-2.364945888519287,
0.7993509769439697,
1.2967840433120728,
1.0073659420013428,
0.8318060040473938,
2.647007942199707,
1.3978619575500488,
0.5021539926528931,
-0.5831570029258728,
-2.121612071990967,
0.7449759840965271,
-0.18802599608898163,
-0.74... | [
-518293.40625
] | [
9.665514945983887,
-22.415882110595703,
-10.703261375427246,
39.51601028442383,
-1.9701752662658691,
54.13237762451172,
-8.193734169006348,
24.624048233032227,
-23.52739906311035,
-20.84801483154297,
45.33577346801758,
56.23536682128906,
18.891254425048828,
-103.6607666015625,
-2.2171425... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
-0.08133900165557861,
-0.8788120150566101,
0.13628500699996948,
-1.2542200088500977,
-1.000190019607544,
-0.7901189923286438,
0.7316470146179199,
0.12309999763965607,
-0.12535500526428223,
2.4744129180908203,
1.5135300159454346,
1.0063769817352295,
2.4495151042938232,
-0.779604971408844,
... | [
-518277.59375
] | [
-11.76331901550293,
24.50655746459961,
-16.390867233276367,
20.31941032409668,
10.936243057250977,
22.958261489868164,
-79.33995819091797,
-22.910022735595703,
-31.590242385864258,
42.24492645263672,
35.3087272644043,
26.65146827697754,
1.808679461479187,
-6.530167102813721,
39.947822570... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
-0.7816470265388489,
2.2393550872802734,
0.771120011806488,
3.4610021114349365,
-0.8779159784317017,
-0.6028159856796265,
-0.4949060082435608,
0.6137470006942749,
2.7080020904541016,
-0.5431259870529175,
1.0821119546890259,
0.9978920221328735,
2.3272809982299805,
-0.8393939733505249,
-1.... | [
-599495.75
] | [
-15.901253700256348,
21.178133010864258,
-17.10232925415039,
-48.33360290527344,
1.1357247829437256,
-13.168412208557129,
12.150262832641602,
-9.870226860046387,
19.606359481811523,
32.300865173339844,
9.505934715270996,
-27.013700485229492,
66.93373107910156,
0.28602951765060425,
0.5822... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
1.27872896194458,
-1.003371000289917,
2.0255420207977295,
-1.739441990852356,
1.6866769790649414,
-2.888063907623291,
0.8055809736251831,
1.2805219888687134,
3.0145480632781982,
0.7260230183601379,
-0.0001230000052601099,
1.768409013748169,
-0.6925219893455505,
1.2196999788284302,
-2.478... | [
-599453.6875
] | [
38.07358169555664,
-81.09513854980469,
29.87109375,
13.110086441040039,
8.975286483764648,
-16.255722045898438,
7.828693389892578,
19.342456817626953,
-9.373680114746094,
-16.631542205810547,
20.82256507873535,
-66.38377380371094,
-62.76908874511719,
-30.436094284057617,
19.0682582855224... |
[H:11]/[C:5](=[N:3]\[N:6]1[C:9]([C:7]([O:4][C:8]([C:10]1([H:18])[H:19])([H:14])[H:15])([H:12])[H:13])([H:16])[H:17])/[C:2]#[N:1] | [
0.5909609794616699,
-3.412281036376953,
3.6981449127197266,
0.6342120170593262,
-2.638005018234253,
2.8393990993499756,
-0.1589139997959137,
-0.8845260143280029,
1.5750190019607544,
-0.02961299940943718,
1.0364999771118164,
-2.1858909130096436,
0.8614479899406433,
-1.6370480060577393,
1.... | [
-297072.75
] | [
-3.164196252822876,
11.232148170471191,
-19.146642684936523,
10.565534591674805,
-7.062191486358643,
30.714160919189453,
-10.39834213256836,
3.8707120418548584,
-35.6984977722168,
-45.356590270996094,
6.479671001434326,
41.962284088134766,
-50.08464813232422,
10.231600761413574,
-1.69163... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
1.691480040550232,
1.0211739540100098,
2.5572729110717773,
-3.031002998352051,
0.7368029952049255,
-1.5792299509048462,
1.7850940227508545,
-1.0661890506744385,
1.0824010372161865,
1.4083019495010376,
0.6308850049972534,
1.4359509944915771,
-2.152777910232544,
0.898622989654541,
-0.74047... | [
-599494.25
] | [
5.040807723999023,
7.542603492736816,
-10.02647590637207,
17.467655181884766,
3.3091273307800293,
12.606637001037598,
14.091306686401367,
-10.527040481567383,
-24.001415252685547,
-24.011075973510742,
27.70527458190918,
36.10779571533203,
-35.230003356933594,
-4.354653835296631,
-30.1938... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
2.2360479831695557,
1.092628002166748,
3.096014976501465,
-0.7467190027236938,
0.7875710129737854,
-0.4361740052700043,
-1.8513050079345703,
1.3691259622573853,
-1.26398503780365,
1.5141550302505493,
1.8479100465774536,
2.3459858894348145,
0.9151080250740051,
1.0662859678268433,
1.303707... | [
-518278.125
] | [
40.6428108215332,
-1.517091989517212,
58.41051483154297,
-11.40882682800293,
17.197338104248047,
6.504097938537598,
31.035493850708008,
-8.271655082702637,
10.424345016479492,
-72.7158432006836,
-76.51256561279297,
-62.00303649902344,
14.63058090209961,
-31.340055465698242,
-9.4902286529... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
-1.0786950588226318,
1.8424359560012817,
0.33778101205825806,
3.7295749187469482,
-0.8108429908752441,
-0.32710498571395874,
0.08234900236129761,
1.478479027748108,
2.684566020965576,
-0.3196510076522827,
1.1194720268249512,
0.9390159845352173,
2.608036994934082,
-1.0964319705963135,
-0.... | [
-599473.1875
] | [
-7.078542709350586,
32.068946838378906,
8.926453590393066,
-61.6682243347168,
-10.322032928466797,
-33.98731231689453,
-7.422391891479492,
-14.912384986877441,
-11.26953411102295,
-24.67242431640625,
-9.937342643737793,
-29.03664779663086,
89.99060821533203,
25.48948097229004,
10.7904043... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
-0.5588080286979675,
2.197695016860962,
-0.13295499980449677,
-1.855823040008545,
2.0908780097961426,
0.6028559803962708,
0.053814999759197235,
0.9883840084075928,
-0.2828029990196228,
1.2942249774932861,
2.2066779136657715,
-2.0504350662231445,
1.9385830163955688,
-0.09353899955749512,
... | [
-518280.6875
] | [
1.3513948917388916,
-79.6007080078125,
13.636889457702637,
49.91115188598633,
6.363348007202148,
-25.444955825805664,
-37.3344612121582,
99.57234954833984,
0.4469454288482666,
17.189952850341797,
-11.01694107055664,
-8.048274040222168,
8.770601272583008,
71.96514892578125,
-29.2025699615... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
-1.1594619750976562,
2.1564249992370605,
0.1893180012702942,
1.3266379833221436,
-1.2890219688415527,
-0.9766340255737305,
1.2654850482940674,
2.733808994293213,
0.8906159996986389,
-0.2420790046453476,
1.7943789958953857,
0.8945209980010986,
0.97919100522995,
-1.2812310457229614,
0.1983... | [
-599501.625
] | [
-1.4515576362609863,
-6.68857479095459,
0.4817065894603729,
-1.8021053075790405,
9.760918617248535,
27.745471954345703,
16.089933395385742,
-1.7201745510101318,
3.2786717414855957,
-33.006507873535156,
-27.015029907226562,
7.446900367736816,
-4.417527198791504,
-26.806909561157227,
-41.5... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
0.1531590074300766,
1.6856780052185059,
-0.5820469856262207,
-0.9763370156288147,
2.3619918823242188,
-1.0707550048828125,
-0.027540000155568123,
0.4759500026702881,
-0.22827500104904175,
1.4997080564498901,
-1.573822021484375,
-0.7409089803695679,
2.3832058906555176,
0.3155370056629181,
... | [
-518289.8125
] | [
11.20846939086914,
16.017269134521484,
-12.743107795715332,
12.069881439208984,
-24.112140655517578,
22.646778106689453,
58.66230773925781,
-12.93702507019043,
-40.192138671875,
13.341141700744629,
45.76596450805664,
5.3120832443237305,
14.988802909851074,
-52.29719543457031,
-34.6573219... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
0.30623701214790344,
1.9542579650878906,
1.5005160570144653,
-1.0385940074920654,
2.3782811164855957,
1.4198789596557617,
0.7565569877624512,
0.9749199748039246,
0.7685520052909851,
2.465230941772461,
-0.7989299893379211,
0.9828699827194214,
3.20672607421875,
1.5526349544525146,
1.420562... | [
-518275.375
] | [
6.677122116088867,
-29.484601974487305,
27.716510772705078,
26.36565589904785,
-15.563175201416016,
-12.263260841369629,
-33.66994094848633,
51.71183776855469,
-24.840099334716797,
-32.844051361083984,
-8.68723201751709,
17.562591552734375,
-2.654356002807617,
-112.87803649902344,
-13.92... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
3.290930986404419,
2.7102439403533936,
1.2985570430755615,
-0.37943801283836365,
0.22134700417518616,
0.009421000257134438,
-1.1574209928512573,
-0.5683310031890869,
-0.8261849880218506,
2.748065948486328,
2.0901761054992676,
0.28369298577308655,
1.5224930047988892,
1.4578200578689575,
0... | [
-518331.40625
] | [
-0.7543434500694275,
-0.5570987462997437,
9.012482643127441,
19.541078567504883,
14.769721031188965,
30.487714767456055,
27.7785701751709,
0.4226669371128082,
-35.90083312988281,
-16.152177810668945,
-14.231491088867188,
-13.08584976196289,
16.221025466918945,
-5.290118217468262,
-24.339... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
0.4255959987640381,
-0.8150479793548584,
2.0229899883270264,
0.9370110034942627,
2.8414509296417236,
0.9878960251808167,
2.178816080093384,
-1.3161799907684326,
0.37894800305366516,
0.45510101318359375,
-1.0556080341339111,
0.8813239932060242,
0.07526600360870361,
2.2566959857940674,
0.2... | [
-599448.125
] | [
-23.916439056396484,
-16.697547912597656,
127.98778533935547,
-65.55592346191406,
-34.78922653198242,
-43.78544235229492,
6.895806789398193,
4.6757588386535645,
-15.744300842285156,
8.983895301818848,
64.5489273071289,
-42.92293167114258,
63.7200813293457,
23.123994827270508,
35.03107452... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
-2.4091479778289795,
1.7346340417861938,
-0.5015910267829895,
2.1604840755462646,
1.2040740251541138,
0.8719940185546875,
3.182626962661743,
0.9043340086936951,
1.94691801071167,
-1.5586010217666626,
1.4969700574874878,
0.46167200803756714,
-0.1728920042514801,
1.3832190036773682,
0.1322... | [
-518269.96875
] | [
45.87184143066406,
-30.68979835510254,
-23.462726593017578,
-20.500886917114258,
10.087093353271484,
-6.409092426300049,
-70.85565948486328,
-9.890148162841797,
-15.118735313415527,
8.800808906555176,
33.21720886230469,
33.45697784423828,
-19.789087295532227,
-12.556255340576172,
-36.592... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
-2.7012290954589844,
-0.05597500130534172,
1.5804450511932373,
1.5788730382919312,
0.5501779913902283,
-0.3237990140914917,
2.7744851112365723,
0.059762999415397644,
-0.8397330045700073,
-1.5757039785385132,
-0.6736389994621277,
1.3458019495010376,
-0.513047993183136,
0.27292600274086,
0... | [
-518280.78125
] | [
-5.349021911621094,
-3.6091387271881104,
24.946056365966797,
-49.1812858581543,
12.08151626586914,
45.604820251464844,
-3.6304030418395996,
-10.624242782592773,
23.085412979125977,
61.001651763916016,
19.340070724487305,
9.277989387512207,
-27.777782440185547,
-35.398956298828125,
-31.27... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
0.06962399929761887,
-0.4291659891605377,
2.3762049674987793,
0.48287999629974365,
3.913417100906372,
-1.5432640314102173,
1.5173020362854004,
-1.3444160223007202,
0.4455629885196686,
0.22009000182151794,
-0.37865298986434937,
1.1583590507507324,
0.4919759929180145,
2.9513421058654785,
-... | [
-599500.25
] | [
3.2714052200317383,
-5.1495561599731445,
-12.071873664855957,
4.083259582519531,
-40.31072998046875,
28.747737884521484,
-0.7089751362800598,
-0.032466594129800797,
-32.298126220703125,
-21.9100284576416,
23.519445419311523,
51.5418701171875,
-0.5074579119682312,
53.92180633544922,
-48.1... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
0.1410589963197708,
0.05125899985432625,
2.2547590732574463,
-1.0283770561218262,
0.8621469736099243,
2.477083921432495,
0.5917050242424011,
-0.29724401235580444,
1.0797359943389893,
2.214756965637207,
-1.9513180255889893,
1.8659230470657349,
2.801974058151245,
-0.7434970140457153,
-0.23... | [
-518268.125
] | [
76.46516418457031,
-1.3527371883392334,
31.1298770904541,
18.90752601623535,
-42.1592903137207,
-85.87342071533203,
-113.36962890625,
26.01454734802246,
10.22472095489502,
-21.52886390686035,
23.39694595336914,
-28.220561981201172,
-110.18231964111328,
18.016874313354492,
74.210311889648... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
1.6895990371704102,
-0.03271999955177307,
2.0210659503936768,
0.402660995721817,
3.874166965484619,
-1.9843690395355225,
-0.37568700313568115,
-1.363847017288208,
1.1792329549789429,
0.9562619924545288,
-0.18431000411510468,
1.0429869890213013,
0.03682100027799606,
3.177738904953003,
-1.... | [
-599498.125
] | [
-11.400382995605469,
-6.647325038909912,
-26.86846351623535,
-17.100099563598633,
-14.936260223388672,
33.53786087036133,
-10.198174476623535,
-2.021860361099243,
-24.516033172607422,
36.417015075683594,
38.95904541015625,
11.460172653198242,
42.133487701416016,
19.794118881225586,
-36.9... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2[C:7](=[N:2][O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
-0.15930600464344025,
2.8366470336914062,
-1.0822240114212036,
0.7922790050506592,
-1.3607670068740845,
0.5394150018692017,
1.733814001083374,
-2.3205320835113525,
1.059689998626709,
0.854727029800415,
1.9930930137634277,
-0.7298009991645813,
0.3333919942378998,
0.8185489773750305,
-0.00... | [
-518262.96875
] | [
63.72111892700195,
-55.13689041137695,
-10.089816093444824,
64.69334411621094,
73.77854919433594,
32.961265563964844,
-15.836213111877441,
-2.3003790378570557,
-41.81080627441406,
-16.883241653442383,
19.474227905273438,
50.854366302490234,
117.73741149902344,
52.522796630859375,
-17.643... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
0.1481959968805313,
-1.3023829460144043,
1.4080419540405273,
2.81306791305542,
2.691577911376953,
-2.0318191051483154,
-1.056177020072937,
0.8609669804573059,
2.1193320751190186,
-0.24399299919605255,
-0.2228260040283203,
0.9903519749641418,
2.3684589862823486,
1.8811509609222412,
-1.220... | [
-599495.0625
] | [
-8.903554916381836,
1.7246497869491577,
1.8814438581466675,
-5.918942928314209,
-22.331378936767578,
25.75482177734375,
-10.285979270935059,
18.729711532592773,
7.817239284515381,
39.55302047729492,
-42.51126480102539,
-19.583810806274414,
1.6243613958358765,
24.04036521911621,
-37.59897... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
2.599987030029297,
0.005408999975770712,
0.12354499846696854,
-1.8859879970550537,
3.3988349437713623,
2.011147975921631,
0.6773419976234436,
-1.080469012260437,
-1.2413409948349,
1.3963710069656372,
-0.26431798934936523,
0.16339799761772156,
-1.1969250440597534,
2.392076015472412,
2.132... | [
-599500.5625
] | [
-27.28656005859375,
-3.274506092071533,
1.3598592281341553,
18.5271053314209,
-19.215003967285156,
8.592415809631348,
-17.96439552307129,
-3.5520107746124268,
-0.12827618420124054,
42.867191314697266,
15.2503662109375,
23.01580047607422,
-28.178810119628906,
30.296438217163086,
-14.84421... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
-0.04154700040817261,
-0.8082529902458191,
3.8242990970611572,
0.34731900691986084,
1.515650987625122,
-0.2092979997396469,
-0.10333500057458878,
2.031991958618164,
-1.4262440204620361,
-0.6406999826431274,
-0.40576499700546265,
2.7536540031433105,
0.19003300368785858,
0.30871498584747314,... | [
-518328.9375
] | [
-1.1567636728286743,
-15.673210144042969,
15.848603248596191,
12.209123611450195,
-27.44631004333496,
33.32298278808594,
-13.885157585144043,
-8.122787475585938,
27.983243942260742,
-53.5915412902832,
11.012907028198242,
-33.9306640625,
-51.653236389160156,
-9.770441055297852,
-2.6723580... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
-1.054013967514038,
0.43746501207351685,
-0.33849599957466125,
2.3034250736236572,
-1.834236979484558,
2.1576359272003174,
-0.7345830202102661,
2.6023941040039062,
1.0512109994888306,
-0.23123100399971008,
1.2183899879455566,
0.04270799830555916,
2.321265935897827,
-1.0508530139923096,
1... | [
-599465.1875
] | [
-33.865272521972656,
-18.642257690429688,
-7.178725719451904,
-2.712008237838745,
55.248252868652344,
-88.58712768554688,
10.2163667678833,
-17.924663543701172,
37.76707458496094,
40.08348846435547,
-23.142759323120117,
-35.939544677734375,
14.349296569824219,
-40.238128662109375,
83.658... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
-1.1120660305023193,
2.287722110748291,
2.3378870487213135,
1.9342260360717773,
-0.2296220064163208,
0.011908000335097313,
3.1578359603881836,
-0.452008992433548,
-0.7156130075454712,
-0.17263199388980865,
2.2585999965667725,
1.4471700191497803,
0.16422000527381897,
0.986208975315094,
0.... | [
-518270.15625
] | [
-12.548418998718262,
-57.22822570800781,
8.704168319702148,
-11.021015167236328,
-49.10882568359375,
35.154266357421875,
-49.990142822265625,
71.9698486328125,
-22.14504623413086,
38.53764724731445,
24.19127655029297,
16.081756591796875,
7.122976779937744,
10.930914878845215,
-25.8662853... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
-0.6301720142364502,
-0.004623999819159508,
3.5522620677948,
1.3508219718933105,
1.5197399854660034,
-0.4670189917087555,
1.4116359949111938,
2.389209032058716,
-1.5038230419158936,
-0.5288169980049133,
0.9055719971656799,
2.694330930709839,
0.25905001163482666,
0.43476301431655884,
1.52... | [
-518281.46875
] | [
14.140536308288574,
-69.67102813720703,
77.53022766113281,
-20.9696044921875,
-86.17869567871094,
61.36472702026367,
-37.33014678955078,
13.441694259643555,
-5.035029411315918,
7.458245277404785,
16.82231903076172,
-73.69975280761719,
-30.368221282958984,
82.55555725097656,
4.76013326644... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
1.387300968170166,
-0.39020800590515137,
-0.7368850111961365,
2.4505770206451416,
-1.224692940711975,
-0.25623300671577454,
0.4963679909706116,
0.04853399842977524,
0.11078300327062607,
-1.1122050285339355,
0.6091129779815674,
-1.7679120302200317,
-1.1163239479064941,
1.9613920450210571,
... | [
-518324.5625
] | [
-21.910547256469727,
-7.4275383949279785,
-9.62409496307373,
-19.754093170166016,
0.8811207413673401,
7.298045635223389,
52.725372314453125,
-27.43718147277832,
15.661687850952148,
12.982277870178223,
13.310371398925781,
34.90283203125,
15.651524543762207,
-22.592754364013672,
0.43491765... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
-1.4812630414962769,
0.1653899997472763,
0.23357300460338593,
4.088438987731934,
1.1135649681091309,
-1.7060869932174683,
-0.19104799628257751,
0.002555999904870987,
2.5086328983306885,
-0.3798240125179291,
0.0050039999186992645,
0.740759015083313,
3.071842908859253,
1.259822964668274,
-... | [
-599498.6875
] | [
12.259289741516113,
4.821451187133789,
9.777989387512207,
-24.92941665649414,
-5.672947883605957,
24.332611083984375,
0.001722997985780239,
7.996429920196533,
12.070881843566895,
-3.41698956489563,
-13.401145935058594,
-50.815399169921875,
30.47184181213379,
11.46819019317627,
-29.261150... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
-2.7767550945281982,
0.2614719867706299,
1.659289002418518,
1.708709955215454,
0.33167800307273865,
0.2683579921722412,
2.9178900718688965,
-0.3360449969768524,
-0.05704300105571747,
-1.6902220249176025,
-0.5069190263748169,
1.4841419458389282,
-0.5880740284919739,
0.25186800956726074,
0... | [
-518327.40625
] | [
26.420413970947266,
3.4816346168518066,
-11.716763496398926,
-21.742496490478516,
18.70612144470215,
-7.418049335479736,
-23.793638229370117,
-16.00416374206543,
1.3661524057388306,
-15.293397903442383,
23.526376724243164,
-27.628826141357422,
-3.728572368621826,
-2.4420015811920166,
21.... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
-0.23964400589466095,
2.259394884109497,
-0.017949000000953674,
-0.8244490027427673,
2.315582036972046,
-1.2689800262451172,
-0.023699000477790833,
1.139335036277771,
0.5769019722938538,
1.463786005973816,
2.0660059452056885,
2.3240299224853516,
0.14754800498485565,
0.23617300391197205,
... | [
-518280.125
] | [
16.391029357910156,
25.696800231933594,
47.654273986816406,
-9.340598106384277,
-40.0882682800293,
-6.731380939483643,
-25.64289665222168,
-48.032005310058594,
-39.061676025390625,
33.02225112915039,
34.01969528198242,
1.312300682067871,
1.1373268365859985,
-47.44245147705078,
-8.2295160... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
-1.9178199768066406,
0.5465700030326843,
0.12333399802446365,
4.194692134857178,
1.8248660564422607,
-0.015313000418245792,
-0.5592150092124939,
-1.0498260259628296,
1.7382830381393433,
-0.8335080146789551,
0.056299999356269836,
0.41353699564933777,
3.0032660961151123,
1.7415519952774048,
... | [
-599466.1875
] | [
23.603227615356445,
-7.53146505355835,
15.352946281433105,
32.005897521972656,
46.642913818359375,
-19.547510147094727,
32.184608459472656,
-29.813859939575195,
2.7054779529571533,
15.721945762634277,
41.069156646728516,
-56.106197357177734,
-19.9555721282959,
-13.656740188598633,
-4.696... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
-0.1845249980688095,
2.5769779682159424,
-0.5658929944038391,
2.589479923248291,
-1.1918389797210693,
2.8730170726776123,
-1.6071449518203735,
0.45908600091934204,
-1.053676962852478,
-0.09802500158548355,
1.3797589540481567,
-0.7197859883308411,
2.1731739044189453,
-0.3407450020313263,
... | [
-599465.375
] | [
9.965835571289062,
-3.904158115386963,
8.344826698303223,
-50.953155517578125,
87.19029998779297,
-77.85693359375,
9.045958518981934,
1.720121145248413,
17.748538970947266,
12.917673110961914,
11.638368606567383,
-27.508333206176758,
74.30107879638672,
-100.3122787475586,
72.001541137695... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
2.739948034286499,
-1.1624590158462524,
2.674546003341675,
0.24701599776744843,
1.6867949962615967,
-0.21816499531269073,
-0.22471900284290314,
2.903095006942749,
-0.5944139957427979,
2.2418909072875977,
0.030577000230550766,
2.5629239082336426,
1.6458640098571777,
0.2839219868183136,
1.... | [
-518288.125
] | [
6.6184515953063965,
4.183712959289551,
6.911457061767578,
45.73867416381836,
-42.61327362060547,
17.957496643066406,
-16.133874893188477,
25.802719116210938,
-10.212477684020996,
-27.688283920288086,
52.21111297607422,
-45.47985076904297,
-0.8075287342071533,
9.922303199768066,
73.162864... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
-0.5612620115280151,
-0.45822200179100037,
3.7170960903167725,
1.3816779851913452,
1.04693603515625,
-0.16038599610328674,
2.373373031616211,
1.2157009840011597,
-1.1920239925384521,
0.5838630199432373,
-0.4336850047111511,
2.982790946960449,
0.3820439875125885,
-0.0008270000107586384,
1... | [
-518278.28125
] | [
25.01140785217285,
28.49774932861328,
-69.79153442382812,
-33.26060485839844,
37.90309524536133,
-50.978939056396484,
18.153966903686523,
-26.35677146911621,
20.809490203857422,
-14.046116828918457,
-27.195154190063477,
13.124462127685547,
25.646751403808594,
-29.62026023864746,
86.11276... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
1.477220058441162,
-1.2168480157852173,
-0.8324940204620361,
-2.5275020599365234,
0.5946570038795471,
0.3983759880065918,
2.4972009658813477,
-0.29731398820877075,
1.3509880304336548,
1.6511989831924438,
-0.19457699358463287,
-0.19261200726032257,
-1.639754056930542,
1.2305010557174683,
... | [
-599496.875
] | [
-3.9188644886016846,
5.52449369430542,
2.8647634983062744,
2.8929717540740967,
-3.703697443008423,
11.470547676086426,
3.005310535430908,
-2.40775990486145,
23.71451759338379,
-29.131479263305664,
-9.750658988952637,
-40.444000244140625,
-23.109060287475586,
15.246122360229492,
-10.36502... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
0.5496230125427246,
2.2044849395751953,
1.4285110235214233,
-0.8046219944953918,
2.6407010555267334,
1.5586140155792236,
0.9486460089683533,
1.4950900077819824,
0.3768939971923828,
2.9475789070129395,
0.7166600227355957,
-0.9255539774894714,
3.0777618885040283,
0.8243619799613953,
1.4842... | [
-518319.75
] | [
43.79511642456055,
-25.117511749267578,
-6.035372734069824,
19.266855239868164,
-32.04867935180664,
-35.94960403442383,
-61.74269104003906,
53.751792907714844,
42.737613677978516,
35.27830123901367,
-15.344919204711914,
-8.663588523864746,
-3.4455406665802,
4.251323699951172,
-32.9260978... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
0.5313090085983276,
-1.4676339626312256,
-0.3937540054321289,
2.883404016494751,
3.315988063812256,
2.336560010910034,
-0.9551690220832825,
-0.9275500178337097,
1.6625360250473022,
0.3209330141544342,
-0.6191059947013855,
0.48445698618888855,
2.421567916870117,
2.8974270820617676,
1.2940... | [
-599491.25
] | [
11.40572452545166,
20.482738494873047,
34.388057708740234,
2.46334171295166,
-20.876928329467773,
0.9777900576591492,
-18.866436004638672,
-17.649662017822266,
1.988025426864624,
-11.234552383422852,
0.2229817807674408,
-72.12166595458984,
12.749640464782715,
63.79655838012695,
2.9149711... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
2.6692309379577637,
-1.355301022529602,
-1.1847339868545532,
0.20182299613952637,
1.290349006652832,
1.6832760572433472,
-0.9050310254096985,
1.4470059871673584,
2.542311906814575,
1.6664210557937622,
-1.4177340269088745,
-0.34904900193214417,
1.552306056022644,
-0.1499669998884201,
0.39... | [
-518329.21875
] | [
20.77743148803711,
-8.03928279876709,
-3.6426784992218018,
3.235224485397339,
-4.307003974914551,
-11.783137321472168,
-4.98818826675415,
-30.304845809936523,
-7.218602657318115,
4.29896879196167,
61.491416931152344,
20.385976791381836,
-16.541868209838867,
-56.949649810791016,
-23.67065... |
[H:29][C:15]1=[C:16]([N:4]=[C:14]([S:9]1)[N:20]([H:30])[H:31])/[C:19](=[N:5]/[O:7][C:23]([H:34])([H:35])[H:36])/[C:12](=[O:2])[N:22]([H:33])[C@:27]([H:42])([C:13](=[O:3])[O:6][H:28])[C@:26]2([N:21]([C:17]3=[C:18]([C:24]([O:8][C:11]3=[O:1])([H:37])[H:38])[C:25]([S:10]2)([H:39])[H:40])[H:32])[H:41] | [
3.682892084121704,
4.02543306350708,
1.6173579692840576,
-1.8527339696884155,
0.8674039840698242,
-1.2946820259094238,
1.5998350381851196,
-0.2806529998779297,
-3.7094171047210693,
-3.888434886932373,
-0.12796899676322937,
1.9109410047531128,
-0.837440013885498,
-0.4222950041294098,
1.89... | [
-1295139
] | [
10.388920783996582,
-117.41056823730469,
37.105472564697266,
-23.177509307861328,
-3.33171010017395,
-3.0834832191467285,
-34.62125778198242,
-15.714146614074707,
-7.438821315765381,
34.065650939941406,
19.506160736083984,
-34.79627227783203,
-37.1706428527832,
27.90753173828125,
5.51120... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
1.8036140203475952,
-0.8470039963722229,
1.7165069580078125,
-0.547756016254425,
1.8280529975891113,
-3.2722411155700684,
1.1259859800338745,
1.5929909944534302,
2.193897008895874,
0.9748560190200806,
0.00863299984484911,
1.4446409940719604,
-0.25724300742149353,
1.1876980066299438,
-2.2... | [
-599502.25
] | [
-8.694616317749023,
0.9256376624107361,
3.400716543197632,
7.064980506896973,
-23.840024948120117,
39.37824630737305,
-8.165933609008789,
13.286823272705078,
13.584000587463379,
15.019735336303711,
-39.98489761352539,
-22.494592666625977,
-1.5072176456451416,
28.363771438598633,
-26.0171... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
0.8655920028686523,
1.6713000535964966,
1.8875349760055542,
0.8138120174407959,
-0.2889789938926697,
-3.6385769844055176,
-0.7239270210266113,
-0.2561799883842468,
2.6567580699920654,
0.3571009933948517,
0.6527699828147888,
1.4448879957199097,
0.736545979976654,
0.5272409915924072,
-2.71... | [
-599456.6875
] | [
-13.322787284851074,
10.359210014343262,
-7.384400367736816,
-42.466243743896484,
4.584232330322266,
0.5070997476577759,
-3.227795362472534,
-35.224369049072266,
-65.81159973144531,
34.177879333496094,
26.58485984802246,
74.63652038574219,
24.292924880981445,
-87.33252716064453,
-43.1032... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
0.5320910215377808,
2.3329830169677734,
-0.4861289858818054,
-0.005756000056862831,
-3.3730649948120117,
-0.3844130039215088,
2.1016499996185303,
2.1108388900756836,
1.52230703830719,
0.8611040115356445,
1.536823034286499,
0.37715598940849304,
0.6180149912834167,
-2.3140969276428223,
-0.... | [
-599461
] | [
-14.823019981384277,
-6.637731552124023,
4.474298477172852,
15.283699989318848,
33.84103775024414,
0.2930377125740051,
37.316471099853516,
-28.44929313659668,
22.33414077758789,
-18.07795524597168,
24.664072036743164,
-33.55641555786133,
-0.8252590894699097,
-51.220794677734375,
27.28684... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
-0.6208590269088745,
-1.405992031097412,
1.0567209720611572,
-1.1384919881820679,
-1.3349460363388062,
2.358191967010498,
0.2009039968252182,
-0.4663729965686798,
0.5796589851379395,
1.1982289552688599,
-1.6629990339279175,
-1.38530695438385,
1.5375560522079468,
0.7367960214614868,
-1.24... | [
-518265.375
] | [
56.35572052001953,
-6.508389472961426,
-80.10202026367188,
31.422937393188477,
41.16691970825195,
-17.406538009643555,
-36.67277526855469,
-5.310212135314941,
98.52960205078125,
40.645591735839844,
25.994529724121094,
-33.92715835571289,
-29.063138961791992,
15.310932159423828,
31.685228... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
0.33619698882102966,
0.37838900089263916,
-1.4896750450134277,
-0.9258949756622314,
-0.023545000702142715,
4.674249172210693,
1.652595043182373,
2.3944098949432373,
-0.577085018157959,
0.7872980237007141,
0.8431749939918518,
-0.4736669957637787,
-0.738565981388092,
-0.03626500070095062,
... | [
-599494.9375
] | [
-15.722284317016602,
-6.796568870544434,
-13.9793701171875,
4.070845127105713,
19.121673583984375,
4.490789413452148,
2.6044294834136963,
22.8994083404541,
13.911101341247559,
7.862783432006836,
-31.338560104370117,
9.105535507202148,
7.359851837158203,
-9.18904972076416,
41.164894104003... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
-0.4050149917602539,
2.3128459453582764,
1.2793630361557007,
-1.7677390575408936,
2.677004098892212,
1.6529179811477661,
-0.11250600218772888,
1.1322150230407715,
0.739063024520874,
1.8771569728851318,
0.8356620073318481,
-0.6817749738693237,
2.2513420581817627,
0.7315430045127869,
1.641... | [
-518268
] | [
24.415416717529297,
-17.19019317626953,
-6.4428277015686035,
26.825971603393555,
-10.502802848815918,
7.021191596984863,
-94.57765197753906,
83.95093536376953,
66.13272094726562,
-59.77961349487305,
23.43995475769043,
-72.45987701416016,
-10.938338279724121,
-2.399402141571045,
-29.47514... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
-0.2725220024585724,
2.3735220432281494,
-0.21360599994659424,
3.89371395111084,
-1.9736089706420898,
1.3454869985580444,
-1.6119250059127808,
0.6574810147285461,
1.1480259895324707,
-0.26136600971221924,
1.166725993156433,
0.10116899758577347,
3.3105430603027344,
-0.9300619959831238,
1.... | [
-599493.75
] | [
3.0068414211273193,
-46.13487243652344,
-3.204690933227539,
17.77008819580078,
-19.0858154296875,
9.100046157836914,
-12.494786262512207,
-20.71371841430664,
-1.1981369256973267,
36.346858978271484,
68.8171157836914,
-21.813322067260742,
-3.128450870513916,
8.67120361328125,
-21.22260475... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
-0.4146369993686676,
0.4363589882850647,
-0.6237369775772095,
-0.30838701128959656,
1.5526529550552368,
-1.5201280117034912,
0.5958089828491211,
0.17345400154590607,
0.1979909986257553,
1.5262620449066162,
-1.412842035293579,
2.046288013458252,
-0.33644500374794006,
-2.153156042098999,
0... | [
-518321.75
] | [
17.15338897705078,
-35.42012405395508,
11.83654499053955,
18.724815368652344,
-7.1507568359375,
28.173425674438477,
-40.40813446044922,
26.517396926879883,
-43.39426803588867,
-11.770207405090332,
1.7442965507507324,
-2.2482798099517822,
25.846784591674805,
18.288312911987305,
9.24500083... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
1.396016001701355,
0.8538060188293457,
2.249490976333618,
-2.880776882171631,
-1.509814977645874,
-0.4868899881839752,
2.6639699935913086,
-0.11669299751520157,
0.28787800669670105,
1.3084299564361572,
0.6488999724388123,
1.0786930322647095,
-1.8348339796066284,
-0.9849609732627869,
-0.0... | [
-599469.0625
] | [
-9.371415138244629,
18.033666610717773,
47.44934844970703,
45.40634536743164,
42.702545166015625,
10.474388122558594,
26.72757339477539,
-6.667697429656982,
-12.018759727478027,
-37.01976013183594,
12.12098217010498,
-34.93992614746094,
-24.830307006835938,
-86.9094467163086,
-1.70322322... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
-1.1121070384979248,
0.9814659953117371,
-1.1519399881362915,
4.516057014465332,
-1.1200449466705322,
1.1983619928359985,
-1.8385449647903442,
-0.6690890192985535,
0.725458025932312,
-0.6713340282440186,
0.2966519892215729,
-0.2448589950799942,
3.6961560249328613,
-0.35685500502586365,
0... | [
-599461.8125
] | [
10.983697891235352,
-10.812893867492676,
22.47498321533203,
-42.96074295043945,
52.567298889160156,
-39.26921463012695,
-10.257201194763184,
14.21455192565918,
-8.696412086486816,
-42.315185546875,
32.21292495727539,
-28.69586753845215,
58.233299255371094,
-76.21371459960938,
61.72537612... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
0.37666499614715576,
1.378438949584961,
-2.848268985748291,
0.5159599781036377,
-0.02628600038588047,
1.556434988975525,
0.546334981918335,
-1.0422860383987427,
2.5278780460357666,
0.4518260061740875,
0.31091099977493286,
-2.101243019104004,
0.3611069917678833,
0.6609169840812683,
-0.695... | [
-518332.3125
] | [
7.83565616607666,
14.852555274963379,
-14.093932151794434,
-11.361283302307129,
12.451776504516602,
-15.987154006958008,
0.23958684504032135,
-9.368043899536133,
-14.453764915466309,
-22.691709518432617,
7.162618637084961,
30.858558654785156,
7.557268142700195,
-25.46235466003418,
-32.58... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
2.494420051574707,
-0.2955760061740875,
0.4702000021934509,
-2.0395290851593018,
3.273797035217285,
1.3836380243301392,
0.6280789971351624,
-1.0083580017089844,
-1.0634039640426636,
1.3043030500411987,
-0.4980129897594452,
0.4880230128765106,
-1.2931180000305176,
2.3817028999328613,
1.64... | [
-599466.9375
] | [
34.17142105102539,
-2.331486701965332,
13.26986312866211,
-18.52640151977539,
40.79702377319336,
-11.574261665344238,
-24.383207321166992,
-9.78296947479248,
-21.02407455444336,
3.3829054832458496,
28.447301864624023,
-9.788617134094238,
-13.767390251159668,
-8.123702049255371,
27.997182... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
1.0858620405197144,
2.0010159015655518,
2.942401885986328,
0.288318008184433,
-0.55793297290802,
-0.8197159767150879,
0.6955599784851074,
-1.1734039783477783,
-2.0367729663848877,
1.6502330303192139,
1.4377210140228271,
1.9049040079116821,
0.7340459823608398,
0.7124760150909424,
1.098688... | [
-518330
] | [
-18.90215301513672,
-5.418632984161377,
4.531208515167236,
9.007769584655762,
15.1110258102417,
24.405370712280273,
1.4617236852645874,
7.440481662750244,
11.101109504699707,
25.310583114624023,
-10.007034301757812,
-4.089096546173096,
34.21665954589844,
10.515557289123535,
1.36521565914... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
1.46248197555542,
1.2658770084381104,
2.32314395904541,
-0.27114400267601013,
0.49257799983024597,
-3.611006021499634,
-0.33201101422309875,
-0.5537070035934448,
2.1609060764312744,
1.0091819763183594,
0.4400390088558197,
1.560979962348938,
0.019696999341249466,
0.8550090193748474,
-2.49... | [
-599495.875
] | [
7.666062831878662,
5.368143081665039,
5.56972074508667,
-10.317193031311035,
0.4890788495540619,
-12.434243202209473,
-3.5770719051361084,
-17.32564926147461,
1.072832465171814,
30.335094451904297,
35.302459716796875,
-27.753080368041992,
6.311390399932861,
-28.528724670410156,
-26.36988... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
-0.511247992515564,
1.1906039714813232,
-1.5001829862594604,
-1.435636043548584,
1.9294359683990479,
3.1888649463653564,
1.372236967086792,
2.6887269020080566,
-0.44550999999046326,
0.28558099269866943,
1.2831850051879883,
-0.47722700238227844,
-0.723226010799408,
1.0051250457763672,
2.7... | [
-599465.25
] | [
58.48649215698242,
7.612405300140381,
101.22348022460938,
33.95499801635742,
-38.29905700683594,
-37.250274658203125,
-5.5850749015808105,
-5.55229377746582,
-3.4407260417938232,
-65.74728393554688,
-76.9200439453125,
-86.51647186279297,
-29.672107696533203,
25.437179565429688,
78.914962... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
2.2731831073760986,
0.1979919970035553,
-0.2419320046901703,
3.4617600440979004,
0.9768810272216797,
-0.3609659969806671,
1.1192920207977295,
0.7744669914245605,
-0.40059900283813477,
-0.36369600892066956,
-1.0928740501403809,
0.3905780017375946,
-1.1049619913101196,
0.2735399901866913,
... | [
-518322.40625
] | [
-3.590453863143921,
-25.81036376953125,
-17.47442054748535,
-36.044925689697266,
16.2475643157959,
0.24732431769371033,
57.12687301635742,
16.298603057861328,
2.9852190017700195,
19.43558692932129,
13.706306457519531,
-3.0877723693847656,
-1.5191031694412231,
-25.757951736450195,
37.0474... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
1.0593509674072266,
-1.3279039859771729,
-0.7118470072746277,
0.655485987663269,
2.8979010581970215,
2.1387240886688232,
-0.72878497838974,
-1.2285670042037964,
1.064650058746338,
0.39312800765037537,
-0.5837039947509766,
-0.05210600048303604,
0.7156919836997986,
2.9159340858459473,
0.89... | [
-599458.125
] | [
61.531349182128906,
-57.51212692260742,
1.6376354694366455,
14.824031829833984,
-2.8505797386169434,
-52.46604919433594,
-53.76741409301758,
12.81594467163086,
47.147212982177734,
14.517104148864746,
7.239645957946777,
-78.93473815917969,
25.247467041015625,
31.301897048950195,
79.075019... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
2.228005886077881,
0.9728099703788757,
-0.4925270080566406,
-3.449876070022583,
-0.827127993106842,
0.010706000030040741,
2.232729911804199,
0.6664180159568787,
2.131546974182129,
1.5393730401992798,
0.9034069776535034,
0.5442789793014526,
-2.2902541160583496,
-1.0030239820480347,
-0.290... | [
-599461.5625
] | [
-19.972991943359375,
17.522417068481445,
47.41211700439453,
-4.7208733558654785,
-21.227136611938477,
11.39711856842041,
16.581972122192383,
12.796833992004395,
6.904059886932373,
-37.897308349609375,
-20.291181564331055,
-88.53418731689453,
-0.9460824131965637,
52.879703521728516,
2.951... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
-0.6496909856796265,
2.264646053314209,
1.295619010925293,
1.840230941772461,
-2.4150609970092773,
-1.94970703125,
0.3461880087852478,
0.6807730197906494,
2.9363579750061035,
0.09201300144195557,
1.333122968673706,
1.317674994468689,
1.754809021949768,
-1.173915982246399,
-1.841601967811... | [
-599461.9375
] | [
-41.884525299072266,
40.57573699951172,
-13.752296447753906,
-23.363306045532227,
72.3101577758789,
6.8938679695129395,
-3.44643235206604,
-23.678625106811523,
15.378799438476562,
3.730971336364746,
13.697624206542969,
-37.95465087890625,
68.31475067138672,
-48.10389709472656,
-10.409491... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
-1.4116250276565552,
2.7762041091918945,
1.6547590494155884,
1.7562309503555298,
-0.4939189851284027,
0.7882699966430664,
2.9138290882110596,
-0.9972630143165588,
0.10941900312900543,
-0.23817400634288788,
2.560810089111328,
1.1234420537948608,
0.2067909985780716,
1.2261760234832764,
1.3... | [
-518325.625
] | [
-7.757556915283203,
25.211448669433594,
15.357378959655762,
-23.430179595947266,
-3.7643046379089355,
12.129526138305664,
-0.18473194539546967,
43.747135162353516,
-4.233722686767578,
11.906213760375977,
-4.918137073516846,
7.097996234893799,
10.823223114013672,
24.193103790283203,
-19.1... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
-0.2583320140838623,
2.4495439529418945,
-1.641829013824463,
1.5982259511947632,
0.8875899910926819,
2.1724040508270264,
1.631404995918274,
0.6964420080184937,
3.587984085083008,
-0.636135995388031,
2.31404709815979,
-0.3839460015296936,
0.43809500336647034,
1.5836830139160156,
0.2085089... | [
-518290.5
] | [
-2.487697124481201,
35.293670654296875,
-58.175968170166016,
-34.136940002441406,
-3.3380162715911865,
-13.284582138061523,
11.777923583984375,
-9.64018440246582,
-21.583585739135742,
86.92497253417969,
-26.699851989746094,
-36.46414566040039,
35.17884063720703,
-26.780282974243164,
27.7... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
-0.7525240182876587,
0.3049190044403076,
-0.7900360226631165,
-0.22498999536037445,
1.1021740436553955,
-1.722620964050293,
0.1251779943704605,
-0.05678299814462662,
0.1990790069103241,
0.1554030030965805,
-1.1248350143432617,
2.4876699447631836,
-0.45205000042915344,
-2.442828893661499,
... | [
-518264.375
] | [
44.631988525390625,
-80.47573852539062,
107.78392028808594,
29.702878952026367,
47.46266555786133,
0.6493378281593323,
-13.153037071228027,
43.67463302612305,
-52.02853775024414,
27.984954833984375,
32.870784759521484,
62.75267791748047,
13.87205696105957,
-32.83964538574219,
50.59711456... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
-0.2936150133609772,
2.0185511112213135,
0.3618060052394867,
-1.6733289957046509,
2.286283016204834,
0.18757200241088867,
0.21926100552082062,
0.8530719876289368,
0.07237599790096283,
2.404772996902466,
-0.21617500483989716,
-0.7213990092277527,
2.501617908477783,
1.5433460474014282,
0.9... | [
-518320.125
] | [
28.304479598999023,
1.4463708400726318,
2.8835432529449463,
7.3361968994140625,
-38.10483169555664,
5.692695140838623,
-57.184417724609375,
22.301607131958008,
-18.614152908325195,
14.536145210266113,
3.5565524101257324,
2.871166706085205,
5.598422527313232,
-12.041528701782227,
0.266576... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
1.070754051208496,
-0.6709480285644531,
-1.0776599645614624,
-1.2756669521331787,
2.990772008895874,
0.5782520174980164,
0.21061299741268158,
-1.5308610200881958,
1.1914139986038208,
1.1956219673156738,
-0.5289430022239685,
0.11371500045061111,
-0.0909779965877533,
2.642364978790283,
0.8... | [
-599496.6875
] | [
9.663880348205566,
-11.49438190460205,
-22.05336570739746,
76.09980010986328,
-36.63972854614258,
22.10774803161621,
-5.650111198425293,
-12.671671867370605,
20.43828582763672,
-8.377540588378906,
43.11104202270508,
-14.821563720703125,
-61.7746467590332,
38.60646057128906,
-9.0042533874... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
1.1789530515670776,
-0.06494300067424774,
2.0156290531158447,
0.2971780002117157,
0.5812780261039734,
2.922110080718994,
0.5820919871330261,
-0.5687469840049744,
0.9451379776000977,
1.612146019935608,
-2.240818977355957,
-0.5616739988327026,
2.450417995452881,
0.053307000547647476,
-0.58... | [
-518283.1875
] | [
-26.040386199951172,
14.139365196228027,
-22.47193145751953,
-23.378421783447266,
1.5965930223464966,
2.7761197090148926,
17.12972640991211,
35.238468170166016,
56.833003997802734,
55.05379104614258,
33.09577941894531,
-26.294937133789062,
-19.1169376373291,
-1.7599042654037476,
25.84805... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
0.3461120128631592,
2.2929980754852295,
-0.7492570281028748,
-0.27466699481010437,
-1.8632580041885376,
4.1476240158081055,
2.069088935852051,
0.436491996049881,
-1.289247989654541,
0.6864590048789978,
1.1675870418548584,
-0.4138360023498535,
-0.10455100238323212,
-0.9833430051803589,
3.... | [
-599494.75
] | [
9.84262752532959,
-0.1328333020210266,
-0.9543641805648804,
8.657386779785156,
-17.44890022277832,
5.992404460906982,
2.8075144290924072,
-13.42758846282959,
2.859560012817383,
-46.89358139038086,
40.73146057128906,
9.995186805725098,
-20.085933685302734,
9.66790771484375,
2.000929594039... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
0.9802770018577576,
1.4103050231933594,
1.8316349983215332,
-2.482048988342285,
-1.4377870559692383,
-0.9616990089416504,
2.721487045288086,
0.5707859992980957,
0.17798499763011932,
1.1264450550079346,
1.0971930027008057,
0.6635180115699768,
-1.4382020235061646,
-1.3659429550170898,
-0.3... | [
-599498
] | [
2.471832036972046,
16.218902587890625,
12.245207786560059,
-14.758427619934082,
-13.01539421081543,
-4.835658550262451,
32.865318298339844,
-4.679972171783447,
-12.48799991607666,
-51.222599029541016,
-2.230579137802124,
35.825958251953125,
4.065688133239746,
34.81537628173828,
-9.345741... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
3.4531219005584717,
0.8851529955863953,
2.381382942199707,
-0.45583799481391907,
0.10040000081062317,
-0.12285199761390686,
-1.0285190343856812,
-0.4679670035839081,
-1.3259210586547852,
2.985862970352173,
0.40373700857162476,
1.2168240547180176,
1.5826129913330078,
0.5613579750061035,
1... | [
-518288.75
] | [
-14.652650833129883,
20.201269149780273,
-47.313865661621094,
40.4607048034668,
-4.610625267028809,
-10.801281929016113,
9.482346534729004,
-1.9917690753936768,
40.53279113769531,
-3.0905935764312744,
-35.331687927246094,
9.956705093383789,
0.640159547328949,
-10.956266403198242,
-5.6037... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
-0.45065298676490784,
2.51322603225708,
0.2901970148086548,
1.2805960178375244,
-2.99462890625,
-1.0467989444732666,
-0.19990700483322144,
1.188720941543579,
2.5777220726013184,
0.19379499554634094,
1.6359989643096924,
0.892225980758667,
1.5614919662475586,
-1.8118230104446411,
-1.018594... | [
-599494.875
] | [
32.823482513427734,
-32.833030700683594,
25.463115692138672,
-10.98290729522705,
11.774933815002441,
14.109904289245605,
-6.572040557861328,
9.103912353515625,
7.876370429992676,
-16.898752212524414,
16.342529296875,
-45.42516326904297,
40.95109939575195,
-34.76969909667969,
-30.06568145... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
0.7798910140991211,
-0.718887984752655,
3.4978280067443848,
0.11596299707889557,
0.3586600124835968,
-0.9360010027885437,
-0.6534979939460754,
0.5451269745826721,
-2.080836057662964,
-0.11689300090074539,
-0.6478490233421326,
2.569978952407837,
0.4239720106124878,
0.023610999807715416,
1... | [
-518327.4375
] | [
37.66679763793945,
-5.493592262268066,
6.8012871742248535,
32.21971893310547,
4.011990547180176,
11.166881561279297,
-17.190420150756836,
10.928668975830078,
20.741119384765625,
8.655839920043945,
38.89270782470703,
-39.810096740722656,
-22.29828453063965,
-15.648279190063477,
14.7644386... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
0.5036010146141052,
1.5898369550704956,
-1.312059998512268,
-0.6047469973564148,
2.4908719062805176,
-1.4406360387802124,
0.17116400599479675,
0.372171014547348,
-0.9428820013999939,
1.1158790588378906,
-1.8250160217285156,
-0.1524530053138733,
2.6318891048431396,
-0.1291079968214035,
-0... | [
-518330.5625
] | [
-10.538543701171875,
-19.82294273376465,
17.48501968383789,
-0.6213346719741821,
-27.207340240478516,
-0.0846439078450203,
14.297431945800781,
53.6633415222168,
-8.823431968688965,
-13.215327262878418,
-40.460628509521484,
16.55695343017578,
9.021093368530273,
-2.558627128601074,
-2.2452... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
-0.32399100065231323,
0.890496015548706,
3.5649850368499756,
0.9665780067443848,
-0.3123979866504669,
-0.5993750095367432,
1.0663549900054932,
-1.3052539825439453,
-1.6469910144805908,
-0.416143000125885,
-0.028349999338388443,
2.645596981048584,
0.14721399545669556,
0.3749240040779114,
... | [
-518285.4375
] | [
32.91731643676758,
3.3631129264831543,
43.73195266723633,
52.393558502197266,
3.7278645038604736,
-36.1348991394043,
-12.786137580871582,
-5.925016403198242,
31.3417911529541,
-23.265111923217773,
2.1551859378814697,
-0.7687464356422424,
-3.8392083644866943,
25.271493911743164,
14.372387... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
-1.7575139999389648,
-0.3455730080604553,
0.4503850042819977,
4.190568923950195,
1.388427972793579,
-0.6923729777336121,
-1.1024750471115112,
1.4066020250320435,
2.0588560104370117,
-0.9575889706611633,
0.5529800057411194,
0.5848850011825562,
3.0222060680389404,
1.0359779596328735,
-0.46... | [
-599461.6875
] | [
3.9765701293945312,
-22.701370239257812,
-11.218035697937012,
-37.68310546875,
2.0721487998962402,
17.073328018188477,
23.435266494750977,
55.334163665771484,
47.46551513671875,
6.098093032836914,
-32.44056701660156,
-79.92237091064453,
69.11100006103516,
21.240943908691406,
-34.48369979... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
-1.4008309841156006,
-1.0103720426559448,
2.8254919052124023,
1.3701659440994263,
0.9857320189476013,
-0.3853349983692169,
2.605465888977051,
1.1838619709014893,
-1.0529229640960693,
-0.15158499777317047,
-0.9427869915962219,
2.413409948348999,
-0.011735999956727028,
0.03258100152015686,
... | [
-518326.8125
] | [
-2.583834171295166,
-0.2167016863822937,
-8.049943923950195,
-30.498720169067383,
-12.925835609436035,
26.909555435180664,
-7.263864040374756,
-18.8216609954834,
45.45524597167969,
11.792582511901855,
14.698587417602539,
-4.175753593444824,
8.56408977508545,
-9.071810722351074,
18.629045... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
1.9385039806365967,
1.533890962600708,
1.9072519540786743,
-3.2936809062957764,
0.09273499995470047,
-0.14955799281597137,
2.978163003921509,
-0.303382009267807,
0.42216500639915466,
1.758713960647583,
0.8629860281944275,
0.9739350080490112,
-2.204961061477661,
0.6562409996986389,
-0.185... | [
-599469.5625
] | [
17.857154846191406,
34.555538177490234,
114.4200210571289,
30.92131233215332,
5.634931564331055,
-5.038733959197998,
-5.108947277069092,
-26.996353149414062,
12.23061752319336,
-2.015180826187134,
27.99647331237793,
-103.5379409790039,
-33.83875274658203,
-2.1523945331573486,
9.030237197... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
-0.9198489785194397,
2.7963740825653076,
-0.2512489855289459,
0.5178319811820984,
-3.0447869300842285,
2.3878700733184814,
1.3409090042114258,
2.2787530422210693,
-1.2478439807891846,
-0.09816300123929977,
1.863355040550232,
-0.3058980107307434,
0.1247510015964508,
-2.3754661083221436,
1... | [
-599458.6875
] | [
9.11026382446289,
-64.96781158447266,
-3.2348830699920654,
53.45175552368164,
-13.867082595825195,
-13.276046752929688,
32.900146484375,
-26.212358474731445,
-41.84809875488281,
-15.153787612915039,
34.27035903930664,
82.26289367675781,
-27.38155174255371,
21.509456634521484,
21.73119354... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
0.24733099341392517,
1.756216049194336,
-2.7980000972747803,
0.6731659770011902,
0.14342600107192993,
1.512341022491455,
0.7512620091438293,
-0.9131659865379333,
2.3467769622802734,
0.6245599985122681,
0.7800719738006592,
-2.0139639377593994,
0.5590569972991943,
1.021725058555603,
-0.701... | [
-518281
] | [
2.213059902191162,
67.46969604492188,
24.84052848815918,
1.0678757429122925,
19.44915008544922,
-74.20660400390625,
-29.099088668823242,
-20.401912689208984,
5.846444129943848,
-6.012015342712402,
-5.810673713684082,
-70.34183502197266,
0.8141621947288513,
10.315252304077148,
66.77907562... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
0.5057979822158813,
-1.9070630073547363,
-2.190953016281128,
0.8350759744644165,
1.573740005493164,
0.9814159870147705,
0.5376660227775574,
2.8479158878326416,
1.4501899480819702,
0.018976999446749687,
-0.7185189723968506,
-1.8555049896240234,
0.6366029977798462,
-0.19837099313735962,
-0... | [
-518328.6875
] | [
2.789090156555176,
13.049789428710938,
27.058446884155273,
11.489867210388184,
-34.4342041015625,
-5.982610702514648,
-29.5892391204834,
-11.7860689163208,
-35.07030487060547,
16.318361282348633,
12.197222709655762,
24.080869674682617,
-29.791542053222656,
-5.359330177307129,
-43.3516273... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
0.36709800362586975,
-1.9517159461975098,
2.8388829231262207,
-0.4497869908809662,
1.5013920068740845,
-0.3470410108566284,
-0.4289630055427551,
1.9796700477600098,
-1.6744129657745361,
0.291483998298645,
-1.6253809928894043,
1.5719640254974365,
-0.15353800356388092,
-0.25330498814582825,
... | [
-518280.1875
] | [
-7.948877334594727,
60.99315643310547,
2.169574499130249,
-12.435325622558594,
30.507802963256836,
34.41288757324219,
-4.851835250854492,
-30.57094383239746,
5.9334025382995605,
14.105757713317871,
32.14821243286133,
-22.708711624145508,
0.9132968187332153,
-42.33611297607422,
56.5882186... |
[H:37][C:15]1([C:4]2=[N:1][N:8]([C:6](=[C:5]2/[C:7](=[N:2]/[O:3][C:13]([H:33])([H:34])[C:9]([H:21])([H:22])[H:23])/[C:16]([C:19]1([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])([H:39])[H:40])[C:14]([H:35])([H:36])[C:18]([H:43])([H:44])[C:17]([H:41])([H:42])[C:10]([H:24])([H:25])[H:26])[H:20])[H:38] | [
-0.9856910109519958,
1.0064719915390015,
3.754995107650757,
1.3458449840545654,
0.22350400686264038,
-0.22239400446414948,
1.963670015335083,
-0.6523079872131348,
-1.1513550281524658,
-0.6498439908027649,
0.11530099809169769,
2.8720500469207764,
0.16589799523353577,
0.6409689784049988,
1... | [
-518326.96875
] | [
8.30600643157959,
26.103601455688477,
-0.8945869207382202,
-2.64646315574646,
26.617149353027344,
15.339715003967285,
-24.481142044067383,
-25.218488693237305,
27.7215518951416,
20.060165405273438,
-18.706262588500977,
-32.58509826660156,
-27.79934310913086,
-9.895646095275879,
23.432601... |
[H:20][c:4]1[c:6]([c:9]([c:8]([c:5]([c:7]1/[C:3](=[N:1]/[O:2][C:14]([H:33])([H:34])[C:16]([H:37])([H:38])[N:11]([H:25])[H:26])/[C:15]([H:35])([H:36])[C:18]([H:41])([H:42])[C:19]([H:43])([H:44])[C:17]([H:39])([H:40])[C:13]([H:30])([H:31])[H:32])[H:21])[N:10]([H:23])[H:24])[C:12]([H:27])([H:28])[H:29])[H:22] | [
-0.23091399669647217,
2.275918960571289,
0.2179819941520691,
-0.8895670175552368,
1.978276014328003,
-0.9944509863853455,
-0.043827999383211136,
1.2200579643249512,
0.9991629719734192,
0.4982540011405945,
2.544827938079834,
3.068197011947632,
1.6060919761657715,
0.4350009858608246,
2.765... | [
-518326.34375
] | [
16.48982048034668,
-25.804697036743164,
20.708093643188477,
-12.199806213378906,
-39.80579376220703,
18.34998893737793,
-15.624555587768555,
38.659767150878906,
-52.33171844482422,
-6.8243536949157715,
-20.167957305908203,
-16.133865356445312,
-31.48824119567871,
10.882318496704102,
-21.... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
-1.1007829904556274,
-0.379067987203598,
0.31634798645973206,
3.4682068824768066,
-1.4322220087051392,
1.7786450386047363,
-0.8887159824371338,
1.7629120349884033,
1.7081830501556396,
-0.32496100664138794,
0.5654439926147461,
0.5224639773368835,
3.0319900512695312,
-0.6881740093231201,
0... | [
-599497.5625
] | [
29.973342895507812,
21.85512351989746,
-4.752908229827881,
-10.9024019241333,
5.708402633666992,
4.698015213012695,
12.79194450378418,
24.827241897583008,
9.555099487304688,
-39.64700698852539,
-44.73403549194336,
-38.10517501831055,
33.83216857910156,
-30.9879093170166,
9.55487537384033... |
[H:21][C:10]1([C:5](=[O:2])[C:9]([C:11]([N:6]([C:12]([C:13]1([H:27])[H:28])([H:25])[H:26])[C:4](=[O:1])[S:3][C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])([H:23])[H:24])([H:19])[H:20])[H:22] | [
2.8495450019836426,
-0.35677599906921387,
0.6284109950065613,
-1.63332998752594,
2.752013921737671,
-1.8729890584945679,
0.7351040244102478,
-1.4774420261383057,
1.449903964996338,
1.6811530590057373,
-0.5251079797744751,
0.32770198583602905,
-1.0686899423599243,
2.225749969482422,
-0.88... | [
-599469
] | [
-0.07050655037164688,
11.666862487792969,
-6.128230571746826,
44.77681350708008,
-16.087947845458984,
73.56597137451172,
-18.644289016723633,
-5.849041938781738,
22.59276580810547,
29.958824157714844,
35.92767333984375,
-19.74030876159668,
-30.009740829467773,
-56.16787338256836,
-56.972... |
[H:19][c:15]1[c:13]([n:10][c:12]([n:11][c:14]1[H:18])[H:16])[H:17].[H:7][C:4]([H:8])([H:9])[C:2](=[O:1])[N:3]([H:5])[H:6] | [
1.2799299955368042,
3.615048885345459,
-0.45155999064445496,
2.4966189861297607,
3.6510190963745117,
-0.33118000626564026,
3.1547889709472656,
2.8978490829467773,
0.6001799702644348,
3.3906590938568115,
4.520459175109863,
-1.1878700256347656,
4.172548770904541,
2.9300990104675293,
0.6984... | [
-297163.46875
] | [
10.221766471862793,
0.16352234780788422,
1.1995326280593872,
-0.37925639748573303,
-6.15435791015625,
6.840094566345215,
3.7767558097839355,
-1.1596060991287231,
1.8019534349441528,
-0.1906634271144867,
9.27443790435791,
-10.423990249633789,
-20.955469131469727,
-0.7384131550788879,
-1.9... |
[H:11]/[C:5](=[N:3]\[N:6]1[C:9]([C:7]([O:4][C:8]([C:10]1([H:18])[H:19])([H:14])[H:15])([H:12])[H:13])([H:16])[H:17])/[C:2]#[N:1] | [
-0.5181789994239807,
-4.594865798950195,
2.2523069381713867,
-0.2714579999446869,
-3.5841360092163086,
1.7055909633636475,
-0.5532799959182739,
-1.2778609991073608,
1.0931689739227295,
0.11928199976682663,
2.0970070362091064,
-1.379101037979126,
0.11487200111150742,
-2.417263984680176,
0... | [
-297093.25
] | [
13.927305221557617,
59.17768096923828,
-31.03927230834961,
-15.285860061645508,
-47.421722412109375,
29.685379028320312,
23.84481430053711,
-12.239206314086914,
-25.10776710510254,
-14.676911354064941,
-10.481703758239746,
8.91539478302002,
-24.04228973388672,
54.380279541015625,
-1.6961... |
[H:16][c:12]1[c:13]([n:11][c:15]([c:14]([n:10]1)[H:18])[H:19])[H:17].[H:7][C:4]([H:8])([H:9])[C:2](=[O:1])[N:3]([H:5])[H:6] | [
-1.3212800025939941,
2.2285690307617188,
1.5198190212249756,
-1.356058955192566,
1.0071899890899658,
1.57594895362854,
-0.2182600051164627,
0.2501400113105774,
1.5891289710998535,
-2.6435790061950684,
0.21483999490737915,
1.6359390020370483,
-0.2505800127983093,
-0.7712699770927429,
1.63... | [
-297155.28125
] | [
0.08345808833837509,
-14.321734428405762,
0.6528039574623108,
6.4747395515441895,
6.223823070526123,
-0.40380051732063293,
6.335034370422363,
-4.937846660614014,
0.10452419519424438,
-13.467859268188477,
0.7081047296524048,
0.21048441529273987,
1.5725575685501099,
21.027727127075195,
-0.... |
[H:17][c:7]1[c:6]([c:8]([c:10]2[c:11]([c:9]1[H:19])[N:12]([C:5](=[O:1])[C@:13]([O:4]2)([H:20])[O:3][H:15])[O:2][H:14])[H:18])[H:16] | [
3.1491520404815674,
0.025892000645399094,
-1.3053749799728394,
1.2811379432678223,
-1.7608599662780762,
-1.8807300329208374,
2.46663498878479,
1.5776360034942627,
1.451516032218933,
0.45986199378967285,
1.6808199882507324,
0.5667889714241028,
2.1120259761810303,
0.18525800108909607,
-0.6... | [
-417103.34375
] | [
-11.705184936523438,
15.624882698059082,
29.34521484375,
1.8796757459640503,
27.369909286499023,
23.86878204345703,
12.237560272216797,
-7.990531921386719,
-27.445627212524414,
-18.58873176574707,
-19.333415985107422,
-33.55644226074219,
11.98403549194336,
-27.072093963623047,
-51.453323... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.