smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16](=[O:17])[N:18]([H:19])[C:20]([H:41])([H:42])[C:21]([H:39])([H:40])[C:22]([H:37])([H:38])[N:23]2[C:29]([C:28]([O:27][C:25]([C:24]2([H:35])[H:36])([H:26])[H:34])([H:32])[H:33])([H:30... | [
-6.309421062469482,
-1.7965149879455566,
0.027077000588178635,
-4.909302234649658,
-1.0575250387191772,
-0.09574499726295471,
-3.7573599815368652,
-1.5457919836044312,
-0.6364790201187134,
-2.6604220867156982,
-0.9870210289955139,
-0.6501749753952026,
-2.6127851009368896,
0.160927996039390... | [
-660121.6875
] | [
158.334228515625,
-168.82254028320312,
-63.40141296386719,
-108.92142486572266,
-41.6715087890625,
35.644287109375,
-283.5543212890625,
-197.3166046142578,
-15.531691551208496,
148.54318237304688,
-142.720947265625,
-84.44937896728516,
-25.620262145996094,
304.6155700683594,
150.95483398... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
3.912458896636963,
2.522952079772949,
1.4065439701080322,
3.7455649375915527,
1.7079540491104126,
2.106771945953369,
4.457441806793213,
3.3118269443511963,
1.9191299676895142,
2.950042963027954,
2.913271903991699,
1.0855419635772705,
4.718378067016602,
2.0440280437469482,
0.2067890018224... | [
-660618.9375
] | [
4.698688983917236,
-0.8193371295928955,
-4.833556175231934,
-0.9085535407066345,
-0.7942332625389099,
3.225938320159912,
0.13089922070503235,
1.1876496076583862,
2.432077407836914,
-2.599078893661499,
1.2195967435836792,
0.16493703424930573,
1.6453646421432495,
3.246131658554077,
4.78494... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
-7.4166460037231445,
-1.5513310432434082,
-1.5591349601745605,
-7.506032943725586,
-2.524796962738037,
-1.0820289850234985,
-7.336511135101318,
-0.4483430087566376,
-0.5126720070838928,
-6.084918022155762,
-0.5957080125808716,
0.3571360111236572,
-4.8835978507995605,
-0.5007960200309753,
... | [
-660653.875
] | [
-1.3742444515228271,
5.2082672119140625,
1.7025365829467773,
-0.420888215303421,
-3.6746697425842285,
0.5061759948730469,
3.880295753479004,
-5.497344017028809,
1.7209382057189941,
-6.008118629455566,
4.357905387878418,
-3.0079987049102783,
0.618723452091217,
-3.2476069927215576,
-0.7065... |
[H+:27].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])[C:13](=[O:14])[C:15](=[O:16])[N:17]([H:40])[C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C-:24]([H:25])[H:26])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H... | [
8.892681121826172,
0.6095929741859436,
-0.5724390149116516,
7.523427963256836,
0.9071789979934692,
-0.43337899446487427,
6.834344863891602,
-0.22389400005340576,
-0.4242129921913147,
5.385570049285889,
-0.3407520055770874,
-0.2328909933567047,
4.573366165161133,
0.6515359878540039,
-0.18... | [
-660199.0625
] | [
112.79730987548828,
-66.27761840820312,
-62.07441329956055,
-133.0043487548828,
116.14427947998047,
-6.7355475425720215,
-115.63810729980469,
-154.75477600097656,
-3.832585334777832,
89.88520812988281,
-48.64065933227539,
-34.646671295166016,
-116.53214263916016,
209.7507781982422,
77.10... |
[H+:8].[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])(/[C:7](=[C:10](\[H:19])/[C:15]([H:16])([H:17])[H:18])/[H:9])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H:48])[H:34])[H:35].[H:12]... | [
-4.781671047210693,
-2.927201986312866,
-0.06523100286722183,
-4.058038234710693,
-1.6344430446624756,
-0.6135650277137756,
-4.425149917602539,
-0.9164900183677673,
-1.6117850542068481,
-3.1591379642486572,
-1.2218480110168457,
0.16966299712657928,
-2.7951838970184326,
-1.9838329553604126,... | [
-660262.0625
] | [
68.65387725830078,
-47.95520782470703,
-125.5688247680664,
-147.38784790039062,
12.21866226196289,
-98.71080017089844,
9.81423282623291,
-65.07884979248047,
51.38491439819336,
14.715047836303711,
-95.688232421875,
81.21971130371094,
11.624261856079102,
20.93779945373535,
8.62858772277832... |
[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C:19]2([C:35]([C:34]([N:22]([C:21]([C:20]2([H:42])[H:43])([H:40])[H:41])[C:23](=[O:24])[N:25]([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])([H:38])[H:39])([H:36])[H:37... | [
-1.830327033996582,
-2.884351968765259,
1.5252749919891357,
-0.8169140219688416,
-2.4257938861846924,
1.0495879650115967,
-2.016479969024658,
-2.3000121116638184,
2.3448851108551025,
-1.6310570240020752,
-3.970038890838623,
1.6102190017700195,
-2.8943729400634766,
-3.038175106048584,
0.3... | [
-660166.5
] | [
55.83519744873047,
-60.320274353027344,
-144.705810546875,
-56.471778869628906,
-22.4841365814209,
18.97589683532715,
-35.113529205322266,
23.112089157104492,
45.00574493408203,
-2.5475776195526123,
19.784839630126953,
19.299802780151367,
9.048177719116211,
86.68946838378906,
62.50291824... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
3.553356885910034,
4.194197177886963,
-0.024198999628424644,
3.195585012435913,
5.166941165924072,
-0.04300900176167488,
2.7026000022888184,
3.2865419387817383,
-0.7704020142555237,
3.201364040374756,
1.7576980590820312,
-0.8060489892959595,
3.4606740474700928,
1.129770040512085,
0.40781... | [
-660214.5625
] | [
100.26189422607422,
-37.122013092041016,
-44.28279113769531,
-10.972063064575195,
42.89646530151367,
11.727692604064941,
-98.07952117919922,
-82.71806335449219,
-31.541996002197266,
-140.26832580566406,
6.769936561584473,
8.940300941467285,
-112.19876098632812,
80.54597473144531,
105.501... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])[C:13](=[O:14])[C:15](=[O:16])[N:17]([H:40])[C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C:24]([H:25])([H:26])[H:27])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-7.521788120269775,
-0.48184698820114136,
0.9581069946289062,
-7.039927959442139,
0.845058023929596,
0.37795600295066833,
-6.066436767578125,
0.6766080260276794,
-0.6319050192832947,
-4.786388874053955,
0.35696500539779663,
-0.29690200090408325,
-4.275993824005127,
0.2884249985218048,
0.... | [
-660650.9375
] | [
5.486234188079834,
6.212890148162842,
-5.008256912231445,
-7.095448017120361,
-2.1537117958068848,
6.705904483795166,
3.4815266132354736,
-0.7209364771842957,
-4.468425273895264,
5.844611644744873,
-1.4072221517562866,
-2.7561018466949463,
-7.278555393218994,
2.24737286567688,
-1.7388452... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
5.80959415435791,
-0.6652320027351379,
-2.1485249996185303,
5.83273983001709,
-1.5248349905014038,
-2.813607931137085,
5.378352165222168,
0.1776449978351593,
-2.6836109161376953,
6.831951141357422,
-0.4210110008716583,
-1.873608946800232,
4.957263946533203,
-0.9993460178375244,
-0.921436... | [
-660618.25
] | [
-3.5642199516296387,
-1.6635053157806396,
6.0106587409973145,
1.0865120887756348,
-1.6511822938919067,
-1.9557888507843018,
-0.26162412762641907,
1.986182689666748,
-2.136551856994629,
2.6989333629608154,
1.0679337978363037,
-0.6516478061676025,
1.681104063987732,
-3.7333309650421143,
-4... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
-7.891852855682373,
-0.5892670154571533,
0.5521100163459778,
-8.766101837158203,
-1.2362970113754272,
0.49872198700904846,
-6.813436985015869,
-1.3684890270233154,
0.09567700326442719,
-5.574916839599609,
-0.8004040122032166,
0.05488099902868271,
-4.542006015777588,
-1.6177079677581787,
... | [
-660659
] | [
-3.5523521900177,
2.6624457836151123,
1.5489609241485596,
0.713866651058197,
2.074035406112671,
0.5517174601554871,
6.23177433013916,
-3.224294900894165,
-2.2896697521209717,
3.9851839542388916,
-1.001198172569275,
-1.322765588760376,
-6.37098503112793,
1.2967842817306519,
1.913246393203... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C:11](=[O:12])[C:13](=[O:14])[N:15]([H:38])[C:16]([H:17])([H:18])[C@:19]2([C:32]([C:29]([C:28]([N:20]2[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])([H:35])[H:36])([H:30])[H:31])([H:33])[H:34])[H:37])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:4... | [
5.233613967895508,
2.8388569355010986,
-1.147081971168518,
4.5051140785217285,
2.676029920578003,
0.1831659972667694,
3.600749969482422,
1.5901429653167725,
0.17792700231075287,
4.070576190948486,
0.3087430000305176,
0.25100401043891907,
5.381996154785156,
-0.0640299990773201,
0.49879598... | [
-660651.125
] | [
-5.501585960388184,
-4.496512413024902,
6.609200954437256,
7.1487860679626465,
9.379359245300293,
-3.2759077548980713,
-4.941145420074463,
-10.75760269165039,
-0.25950270891189575,
-2.409200668334961,
-4.790162086486816,
-0.185386523604393,
-1.9954379796981812,
5.998414039611816,
0.08220... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16](=[O:17])[N:18]([H:19])[C:20]([H:41])([H:42])[C:21]([H:39])([H:40])[C:22]([H:37])([H:38])[N:23]2[C:29]([C:28]([O:27][C:25]([C:24]2([H:35])[H:36])([H:26])[H:34])([H:32])[H:33])([H:30... | [
-7.382140159606934,
-1.1203010082244873,
-0.9380350112915039,
-5.981225967407227,
-0.7410510182380676,
-0.5659940242767334,
-5.398584842681885,
0.4233250021934509,
-1.044942021369934,
-4.0992817878723145,
0.7536590099334717,
-0.7105709910392761,
-3.3547749519348145,
-0.08128699660301208,
... | [
-660652.0625
] | [
0.8826753497123718,
-1.2989376783370972,
-1.0616323947906494,
-0.057563312351703644,
2.081387519836426,
-0.3107479512691498,
-1.3590517044067383,
-5.095520496368408,
2.712899923324585,
3.8387184143066406,
2.46979022026062,
-0.21579097211360931,
-12.306951522827148,
2.184373617172241,
-6.... |
[H:25][c:22]1[c:23]([c:18]([c:19]([c:20]([c:21]1[C:26]([H:27])([H:28])[H:29])[H:30])[H:31])[N:17]([H:32])[C:15](=[O:16])[C:14]([H:33])([H:34])[C:13]([H:35])([H:36])[N:12]2[C:37]([C:38]([N:8]([C:9]([C:11]2([H:43])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:39])[H:40])([H:41... | [
-4.749760150909424,
-3.1125500202178955,
1.3464000225067139,
-5.501275062561035,
-2.2420339584350586,
0.34861698746681213,
-6.511796951293945,
-2.0218489170074463,
0.7000730037689209,
-5.544631004333496,
-2.740530014038086,
-0.6250150203704834,
-4.883916854858398,
-0.9671940207481384,
0.... | [
-660657.875
] | [
-1.4601631164550781,
7.673132419586182,
-5.839292526245117,
-1.3307698965072632,
-12.442895889282227,
0.1936979442834854,
2.4942097663879395,
-0.4336298406124115,
-1.8470146656036377,
-1.9192347526550293,
2.410968542098999,
3.572758913040161,
5.492702960968018,
6.7541913986206055,
-0.638... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N:15]([H:16])[N:17]([H:39])[C:18](=[O:19])[N:20]([H:21])[C:22]2([C:27]([C:26]([C:25]([C:24]([C:23]2([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])[H:38])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47... | [
-5.390586853027344,
-2.506679058074951,
-1.7404279708862305,
-5.952888011932373,
-2.1543190479278564,
-0.36625298857688904,
-5.842867851257324,
-0.7770329713821411,
-0.06935799866914749,
-4.632420063018799,
-0.2496670037508011,
0.2615649998188019,
-4.600578784942627,
1.1398019790649414,
... | [
-660647.875
] | [
-1.9133104085922241,
5.319119930267334,
7.863340377807617,
0.11200910061597824,
-9.332921028137207,
-4.947566509246826,
1.420326590538025,
6.532534122467041,
1.223681926727295,
1.5011106729507446,
6.445694923400879,
1.2760063409805298,
-3.7154808044433594,
-4.892433166503906,
-2.23282861... |
[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:45])[N:14]([H:44])[C:15](=[O:16])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:42])([H:43])[C:22]([H:40])([H:41])[C:23]([H:38])([H:39])[N:24]2[C:30]([C:29]([O:28][C:26]([C:25]2([H:36])[H:37])([H:27])[H:35])([H:33])[H:34])([H:31])[H:32])[C:10]([H:11])([H:1... | [
-6.802328109741211,
-1.5360690355300903,
0.001120000029914081,
-5.824090003967285,
-0.4019080102443695,
-0.035055000334978104,
-4.461483001708984,
-0.6358090043067932,
0.05726400017738342,
-3.5515620708465576,
0.4150809943675995,
0.020421000197529793,
-3.997426986694336,
1.73683500289917,
... | [
-660654.9375
] | [
-0.30098390579223633,
0.44120487570762634,
-0.4068540036678314,
0.6411746144294739,
4.838918209075928,
-0.1911899298429489,
0.4634722173213959,
-2.2648565769195557,
0.2406303584575653,
-12.623568534851074,
-1.5112944841384888,
-0.6924198865890503,
1.713641881942749,
-1.8435473442077637,
... |
[H:11][c:8]1[c:7]([c:6]([c:5]([c:4]([c:9]1[H:10])[O:3][C:1]([H:2])([H:47])[H:48])[H:46])[N:13]([H:45])[C:14](=[O:15])[N:16]2[C@@:22]([C:20]([C:18]([C:17]2([H:43])[H:44])([H:19])[H:42])([H:21])[H:41])([H:23])[C:24](=[O:25])[N:26]([H:27])[C:28]([H:29])([H:30])[C:31]([H:40])([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:... | [
-4.0221171379089355,
-1.5314040184020996,
-2.53015398979187,
-4.626968860626221,
-0.7151719927787781,
-2.745975971221924,
-2.7625930309295654,
-1.0331310033798218,
-1.9438810348510742,
-3.0013840198516846,
-0.7133119702339172,
-0.6647700071334839,
-1.8394689559936523,
-0.5154989957809448,
... | [
-660359.3125
] | [
86.94134521484375,
-89.88103485107422,
-72.2832260131836,
-34.35289001464844,
26.313867568969727,
-4.344038486480713,
-92.449951171875,
-43.09081268310547,
-44.5174674987793,
-61.366390228271484,
-7.494976043701172,
-43.2921142578125,
86.36742401123047,
81.38761901855469,
203.60020446777... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]([C:26]([H:39])([H:40])[C-:27]([H:37])[H:38])[C:30]([H:31])([H:32])[C:29]([H:33])([H:34])[C+:28]([H:35... | [
-7.416390895843506,
-2.955075979232788,
0.4863030016422272,
-7.190454006195068,
-1.5192110538482666,
-0.045736998319625854,
-7.519171237945557,
-1.2885359525680542,
-1.1051019430160522,
-7.887156963348389,
-0.877020001411438,
0.5643730163574219,
-5.9485602378845215,
-1.3033159971237183,
... | [
-660313.6875
] | [
99.50885009765625,
-28.321197509765625,
-56.89350128173828,
-204.24099731445312,
-68.86389923095703,
-10.677777290344238,
-22.81388282775879,
-24.92850112915039,
20.3236083984375,
29.420940399169922,
1.7601912021636963,
-3.7893729209899902,
176.1520538330078,
75.54650115966797,
36.234165... |
[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C:19]2([C:35]([C:34]([N:22]([C:21]([C:20]2([H:42])[H:43])([H:40])[H:41])[C:23](=[O:24])[N:25]([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])([H:38])[H:39])([H:36])[H:37... | [
-5.581262111663818,
-0.9311959743499756,
0.44685301184654236,
-4.860297203063965,
-1.7358670234680176,
0.6216220259666443,
-6.492447853088379,
-1.1337649822235107,
1.0079319477081299,
-5.817356109619141,
-0.8830310106277466,
-0.6211810111999512,
-5.1060051918029785,
0.3040210008621216,
0... | [
-660647.625
] | [
-1.6891024112701416,
-4.67416524887085,
-1.7999992370605469,
-0.5084729194641113,
0.6640313267707825,
-0.5243048667907715,
1.32508385181427,
-0.6488445401191711,
-1.5697163343429565,
0.5865545272827148,
-0.3492041230201721,
0.8588628768920898,
4.3363494873046875,
6.924431324005127,
1.521... |
[H:22][c:19]1[c:20]([c:15]([c:16]([c:17]([c:18]1[H:23])[O:24][C:25]([H:26])([H:27])[H:28])[H:29])[N:14]([H:30])[C:12](=[O:13])[N:11]2[C@@:10]([C:34]([C:32]([C:31]2([H:38])[H:39])([H:33])[H:37])([H:35])[H:36])([H:40])[C:8](=[O:9])[N:7]([H:41])[C:6]([H:42])([H:43])[C:3]([H:4])([H:5])[C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-1.347267985343933,
-4.548898220062256,
-1.0559090375900269,
0.23924000561237335,
-4.433605194091797,
-0.8198779821395874,
0.5882909893989563,
-2.9507529735565186,
-0.2965700030326843,
0.2534579932689667,
-2.3135039806365967,
-1.0457040071487427,
-0.15674999356269836,
-3.0122649669647217,
... | [
-660252.6875
] | [
133.8915252685547,
-104.86514282226562,
-145.01260375976562,
-90.90670013427734,
-2.2462520599365234,
54.60501480102539,
-164.4505615234375,
-141.7337188720703,
-29.004926681518555,
2.7179646492004395,
36.87041091918945,
-28.97051239013672,
-12.97533893585205,
28.87997055053711,
28.08672... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-7.452967166900635,
-1.8131999969482422,
1.0819400548934937,
-6.280900955200195,
-2.3581950664520264,
0.05209000036120415,
-6.0127692222595215,
-3.2891409397125244,
0.27535000443458557,
-6.7261128425598145,
-2.3216490745544434,
-1.008067011833191,
-5.190536022186279,
-1.794746994972229,
... | [
-660252.8125
] | [
47.165550231933594,
-91.22711181640625,
-33.670589447021484,
-259.0597839355469,
-46.62556838989258,
-38.43381118774414,
-1.7879027128219604,
-103.57913970947266,
23.034791946411133,
-0.02506944164633751,
-10.03399658203125,
30.904542922973633,
228.88551330566406,
132.29769897460938,
39.... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-6.080698013305664,
-2.074892997741699,
0.5938259959220886,
-6.0689377784729,
-0.8218140006065369,
-0.27052199840545654,
-6.548020839691162,
-1.0036300420761108,
-1.2350369691848755,
-6.575153827667236,
-0.0014990000054240227,
0.24935099482536316,
-4.7394561767578125,
-0.41602998971939087,... | [
-660664.3125
] | [
4.261451721191406,
7.439938545227051,
-4.275780200958252,
-11.442070960998535,
-2.9470391273498535,
7.125616550445557,
1.435475468635559,
1.5705429315567017,
2.665573835372925,
1.0666389465332031,
-2.7119157314300537,
-3.865034341812134,
7.097660541534424,
0.14618565142154694,
-3.8483510... |
[H+:36].[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C@@:19]2([C-:35]([C:34]([N:22]([C:21]([C:20]2([H:42])[H:43])([H:40])[H:41])/[C:23](=[N:25]/[C:26]([H:27])([H:28])[H:29])/[O-:24])([H:38])[H:39])[H:37])[H:44])[H:14].[H:31][... | [
-6.162121772766113,
-2.027740955352783,
-1.4289159774780273,
-5.195547103881836,
-2.4585349559783936,
-2.0420079231262207,
-6.87161922454834,
-2.655726909637451,
-1.5634939670562744,
-6.473104000091553,
-1.1384819746017456,
-2.0396409034729004,
-5.910624980926514,
-1.9875379800796509,
-0... | [
-660232.6875
] | [
69.22964477539062,
41.277069091796875,
-400.8016052246094,
-41.25469207763672,
15.07065486907959,
5.159890174865723,
-113.00373840332031,
-106.39942932128906,
-34.08779525756836,
7.184427261352539,
5.7367472648620605,
16.531038284301758,
93.61466217041016,
70.42304992675781,
462.14138793... |
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H... | [
-1.3920060396194458,
-2.8351728916168213,
-1.8682520389556885,
-1.006397008895874,
-1.3790240287780762,
-1.9345970153808594,
-0.17236100137233734,
-0.9390599727630615,
-2.7089920043945312,
-1.6569260358810425,
-0.5929690003395081,
-1.0545790195465088,
-2.263422966003418,
-1.014510035514831... | [
-660687.6875
] | [
3.3345086574554443,
-0.07488460093736649,
-3.722445249557495,
-5.6680097579956055,
-9.624129295349121,
3.9792466163635254,
5.128739833831787,
1.5626168251037598,
-8.585285186767578,
-6.681241989135742,
6.763058662414551,
5.300809860229492,
0.9022212624549866,
-2.1266229152679443,
-1.8899... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
-6.951417922973633,
-2.2045490741729736,
0.07950899749994278,
-6.333766937255859,
-3.0961859226226807,
0.230772003531456,
-6.3326897621154785,
-1.2873409986495972,
-0.7883210182189941,
-5.136108875274658,
-0.7490620017051697,
-0.4196929931640625,
-4.4528679847717285,
-1.0439120531082153,
... | [
-660660.0625
] | [
-1.923421859741211,
-3.124717950820923,
3.00294828414917,
-0.3940601944923401,
0.9423292875289917,
0.17861191928386688,
3.9805924892425537,
4.982604026794434,
-3.7855331897735596,
2.8116302490234375,
2.0242819786071777,
0.018218955025076866,
-8.217622756958008,
-3.9605534076690674,
-2.59... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:13])([H:14])[C:15]([H:43])([H:44])[N:16]([H:42])[C:17](=[O:18])[C:19]([H:40])([H:41])[N:20]2[C:21]([C:22]([C:25]([C:31]([C:32]2([H:33])[H:34])([H:35])[H:36])([H:37])[C:26](=[O:27])[N:28]([H:29])[H:30])([H:23])[H:24])([H:38])[H:39])[H:45])[H:46])[O:3][C:1]([H:2])([H:47... | [
1.4945319890975952,
4.339807033538818,
0.06805499643087387,
1.9567539691925049,
4.589900016784668,
-1.0217640399932861,
2.4873740673065186,
3.558793067932129,
0.6150000095367432,
2.5983240604400635,
2.2005019187927246,
0.08165399730205536,
2.0284459590911865,
1.597540020942688,
-1.238597... | [
-660245
] | [
20.478347778320312,
-124.65687561035156,
-173.35595703125,
-40.899723052978516,
1.8938581943511963,
45.19716262817383,
13.318010330200195,
-99.29096221923828,
-9.294134140014648,
-80.26054382324219,
96.34535217285156,
-81.10504913330078,
25.770341873168945,
207.2897491455078,
164.2963867... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
7.853902816772461,
-2.4044981002807617,
0.8616849780082703,
7.4397430419921875,
-2.9891319274902344,
1.6804150342941284,
6.737362861633301,
-1.794808030128479,
0.023150000721216202,
5.8435211181640625,
-0.8891350030899048,
0.8698239922523499,
4.945199012756348,
-0.08808699995279312,
0.05... | [
-660657.375
] | [
-4.0023193359375,
0.14809955656528473,
-4.003365993499756,
0.6798098683357239,
-2.0351879596710205,
2.7216835021972656,
-0.15286774933338165,
1.0526533126831055,
6.6676177978515625,
3.006082534790039,
-2.3364481925964355,
-6.643059730529785,
-1.2491260766983032,
1.473159670829773,
2.1810... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
2.707667112350464,
3.680569887161255,
-1.3939529657363892,
3.702928066253662,
2.815402030944824,
-0.6386920213699341,
4.282705783843994,
3.4204258918762207,
0.0681840032339096,
4.396791934967041,
2.313004970550537,
-1.3209500312805176,
2.9924869537353516,
1.8261170387268066,
0.1021459996... | [
-660661.0625
] | [
3.192507743835449,
-7.356231212615967,
7.643581867218018,
7.258761405944824,
4.893351078033447,
-9.087164878845215,
-0.9783782362937927,
-2.664353609085083,
-2.014810800552368,
-2.544276237487793,
3.579819440841675,
3.8669373989105225,
-5.2526984214782715,
-2.8119397163391113,
1.21201348... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-7.211818218231201,
-0.8136079907417297,
-0.5187919735908508,
-6.047426223754883,
-1.6144720315933228,
0.1437080055475235,
-6.221250057220459,
-1.4568309783935547,
1.198999047279358,
-6.131471157073975,
-2.681442975997925,
-0.200096994638443,
-4.8651509284973145,
-1.2918130159378052,
-0.... | [
-660203.5625
] | [
35.075435638427734,
-202.24053955078125,
-123.75497436523438,
-154.32504272460938,
-90.91873931884766,
-9.039972305297852,
7.615365028381348,
-17.50270652770996,
10.288931846618652,
-13.598506927490234,
12.679033279418945,
20.74759864807129,
100.46380615234375,
129.29249572753906,
63.219... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
5.004859924316406,
-0.9303240180015564,
2.0021591186523438,
4.351472854614258,
-0.11799299716949463,
2.307279109954834,
5.212052822113037,
-1.5584399700164795,
2.8652689456939697,
5.939198970794678,
-0.5063080191612244,
1.6448140144348145,
4.332520961761475,
-1.7620699405670166,
0.911100... | [
-660624.375
] | [
-0.9322344064712524,
-3.6959621906280518,
-2.4996418952941895,
0.013159056194126606,
0.774634063243866,
1.7029979228973389,
1.1039140224456787,
-0.6985541582107544,
2.967740058898926,
2.891741991043091,
0.6873706579208374,
-0.4070888161659241,
-1.4774785041809082,
2.9233145713806152,
9.3... |
[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C:19]2([C:35]([C:34]([N:22]([C:21]([C:20]2([H:42])[H:43])([H:40])[H:41])[C:23](=[O:24])[N:25]([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])([H:38])[H:39])([H:36])[H:37... | [
6.253368854522705,
2.236764907836914,
1.0616090297698975,
6.496407985687256,
1.486644983291626,
1.8213789463043213,
7.106269836425781,
2.9001259803771973,
0.9268010258674622,
5.389766216278076,
2.823406934738159,
1.3920669555664062,
6.028287887573242,
1.6465719938278198,
-0.1947460025548... | [
-660647.1875
] | [
0.6610264778137207,
2.04880952835083,
4.623510360717773,
-0.5787209868431091,
0.7164268493652344,
-0.5617032647132874,
-1.4954828023910522,
-0.7609307169914246,
1.438329815864563,
0.6572567224502563,
-0.8375536799430847,
-0.04925781860947609,
-2.3277108669281006,
-3.766676425933838,
-6.1... |
[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:45])[N:14]([H:44])[C:15](=[O:16])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:42])([H:43])[C:22]([H:40])([H:41])[C:23]([H:38])([H:39])[N:24]2[C:30]([C:29]([O:28][C:26]([C:25]2([H:36])[H:37])([H:27])[H:35])([H:33])[H:34])([H:31])[H:32])[C:10]([H:11])([H:1... | [
-5.463900089263916,
-3.13959002494812,
0.9919300079345703,
-5.251895904541016,
-1.8144450187683105,
0.3259339928627014,
-4.040250778198242,
-1.1509560346603394,
0.4342480003833771,
-3.839431047439575,
0.07652699947357178,
-0.18747200071811676,
-4.862718105316162,
0.6684489846229553,
-0.9... | [
-660651.8125
] | [
-0.2864445447921753,
-0.1579454392194748,
-0.7442106008529663,
-1.9728623628616333,
3.5997838973999023,
-2.5595223903656006,
1.5244251489639282,
-1.0678117275238037,
1.2531163692474365,
-9.385794639587402,
-8.692660331726074,
1.0681650638580322,
2.2527873516082764,
-0.21077020466327667,
... |
[H+:42].[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:40]([H:45])([H:46])[C-:41]([H:43])[H:44])[C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:... | [
-2.49721097946167,
-2.835716962814331,
-1.033046007156372,
-2.369533061981201,
-3.9316940307617188,
-1.1424829959869385,
-2.7984120845794678,
-2.385122060775757,
-2.085798978805542,
-1.4733619689941406,
-2.5022470951080322,
-1.04761803150177,
-3.3664369583129883,
-2.5364348888397217,
-0.... | [
-660074.0625
] | [
97.36565399169922,
-50.38003921508789,
-220.4689178466797,
-8.394315719604492,
8.325316429138184,
-4.27841854095459,
3.1726629734039307,
-26.809656143188477,
37.038631439208984,
7.836060523986816,
14.358726501464844,
26.417234420776367,
-23.84945297241211,
119.82518005371094,
259.9673156... |
[H:44][c:4]1[c:5]([c:6]([c:7]([c:2]([c:3]1[H:45])[C:1]([H:46])([H:47])[H:48])[N:8]([H:38])[C:9](=[O:10])[C:11](=[O:12])[N:13]([H:14])[C:15]([H:36])([H:37])[C:16]([H:34])([H:35])[C:17]([H:32])([H:33])[N:18]2[C:24]([C:23]([O:22][C:20]([C:19]2([H:30])[H:31])([H:21])[H:29])([H:27])[H:28])([H:25])[H:26])[C:39]([H:40])([H:41... | [
3.7377068996429443,
-1.8309719562530518,
-1.6223690509796143,
3.9783310890197754,
-0.5820140242576599,
-0.8280820250511169,
5.12059211730957,
0.17704300582408905,
-1.0236040353775024,
5.331576824188232,
1.3341120481491089,
-0.2945350110530853,
4.407015800476074,
1.7300610542297363,
0.652... | [
-660655.5
] | [
0.08100225031375885,
1.452497959136963,
0.35299044847488403,
-2.355363130569458,
0.7244073748588562,
0.5031782388687134,
-0.35876303911209106,
0.13577887415885925,
1.2108454704284668,
0.8253670334815979,
0.6846539378166199,
-0.07144097238779068,
0.5463385581970215,
-0.6609161496162415,
-... |
[H:46][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[H:45])[C:12]([H:43])([H:44])[N:13]([H:42])[C:14](=[O:15])[C:16]2([C:32]([C:31]([N:19]([C:18]([C:17]2([H:39])[H:40])([H:37])[H:38])[C:20](=[O:21])[N:22]([C:23]([H:24])([H:25])[H:26])[C:27]([H:28])([H:29])[H:30])([H:35])[H:36])([H:33])[H:34])[H:41])[O:5][C:1]([H:2])([H:3])[H:4... | [
-6.385495185852051,
-0.24248600006103516,
1.0157979726791382,
-6.742847919464111,
-1.2045860290527344,
1.1868220567703247,
-6.880570888519287,
0.3429670035839081,
0.1367260068655014,
-6.335391044616699,
0.3575719892978668,
1.7970529794692993,
-5.126729965209961,
-0.7378640174865723,
0.30... | [
-660245.6875
] | [
7.706551551818848,
-53.168540954589844,
-175.07315063476562,
-39.28048324584961,
-25.174243927001953,
14.643997192382812,
2.1676132678985596,
-29.171384811401367,
41.671058654785156,
27.9472599029541,
57.773868560791016,
86.74172973632812,
-32.30678176879883,
46.84732437133789,
57.122711... |
[H+:38].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:13])([H:14])[C:15]([H:43])([H:44])[N:16]([H:42])[C:17](=[O:18])[C:19]([H:40])([H:41])[N:20]([C:21](=[C:22]([H:23])[H:24])[H:39])[C:32]([H:33])([H:34])[C:31]([H:35])([H:36])[C-:25]([H:37])[C:26](=[O:27])[N:28]([H:29])[H:30])[H:45])[H:46])[O:3][C:1]([H:2])([H:47... | [
2.85467791557312,
4.127594947814941,
-0.08656000345945358,
3.324475049972534,
4.985556125640869,
-0.7207350134849548,
3.5937089920043945,
3.1058061122894287,
-0.7812790274620056,
3.21897292137146,
1.7435489892959595,
-0.28095200657844543,
3.8556768894195557,
0.535368025302887,
-1.0187180... | [
-660323.25
] | [
58.7249870300293,
14.424887657165527,
-67.77267456054688,
-36.26948928833008,
-14.898039817810059,
41.95376205444336,
-30.1044864654541,
-98.14895629882812,
33.55375671386719,
18.940391540527344,
17.32964515686035,
-60.39685821533203,
-46.8723030090332,
96.02764892578125,
104.49651336669... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])[C:13](=[O:14])[C:15](=[O:16])[N:17]([H:40])[C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C:24]([H:25])([H:26])[H:27])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-7.701523780822754,
-1.6803539991378784,
-0.23847399652004242,
-7.47354793548584,
-0.6439650058746338,
0.8583379983901978,
-6.752307891845703,
0.4827220141887665,
0.402538001537323,
-5.408255100250244,
0.39608699083328247,
0.20838700234889984,
-4.809289932250977,
1.5347000360488892,
-0.3... | [
-660651.625
] | [
3.690871477127075,
7.7754807472229,
4.437184810638428,
-5.175336837768555,
-8.560344696044922,
-0.05784435197710991,
2.3837528228759766,
5.112879753112793,
-2.18827748298645,
5.306915760040283,
1.7863646745681763,
-1.344560980796814,
-3.6046836376190186,
-4.0084428787231445,
1.8285858631... |
[H+:41].[H:42][C-:6]1[C:5](=[C:4]([C:9](=[C:8]([C:7]1=[N:12][C:13](=[O:14])[C:15](=[O:16])[N:17]([H:40])[C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C:24]([H:25])([H:26])[H:27])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])[H:11])[H:10])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])... | [
-7.560091018676758,
-1.6469570398330688,
-1.0080950260162354,
-7.504141807556152,
-0.46060800552368164,
-0.14917400479316711,
-6.5344672203063965,
0.6226900219917297,
-0.4895719885826111,
-5.328575134277344,
0.2917160093784332,
-0.18332499265670776,
-4.470858097076416,
1.1176600456237793,
... | [
-660271.625
] | [
79.57906341552734,
-82.61253356933594,
-44.48115539550781,
-103.49903106689453,
70.04179382324219,
-55.463600158691406,
-145.99842834472656,
-47.6414909362793,
7.611847877502441,
-43.250267028808594,
11.610956192016602,
-46.78635025024414,
49.85440444946289,
123.11798858642578,
-8.037483... |
[H:47][C:43]1=[C:44]([O:45][C:41](=[C:42]1[H:48])[C:2](=[O:1])[N:3]([H:4])[C:5]2([C:33]([C:31]([N:9]([C:8]([C:6]2([H:7])[H:39])([H:37])[H:38])[C:10](=[O:11])[N:12]([H:13])[C:14]3([C:19]([C:18]([C:17]([C:16]([C:15]3([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])[H:30])([H:32])[H:36])([H:34])[... | [
-4.231008052825928,
-1.6908459663391113,
0.4451040029525757,
-3.8657479286193848,
-0.5436890125274658,
0.09688899666070938,
-2.595916986465454,
-0.007038000039756298,
-0.15935100615024567,
-2.527345895767212,
0.8422809839248657,
-0.3507849872112274,
-1.5892139673233032,
-1.1638829708099365... | [
-660244.8125
] | [
50.855770111083984,
26.639488220214844,
-28.635189056396484,
-59.459110260009766,
12.57058048248291,
35.49712371826172,
-91.70478057861328,
-297.3503723144531,
47.441287994384766,
30.281475067138672,
207.2086944580078,
-53.821990966796875,
19.26552391052246,
239.71829223632812,
207.78598... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
5.961989879608154,
1.3348109722137451,
-1.0449589490890503,
5.889363765716553,
0.41784200072288513,
-1.624979019165039,
5.572333812713623,
2.15657901763916,
-1.6410859823226929,
7.010321140289307,
1.5311199426651,
-0.8367469906806946,
5.199929237365723,
1.1913479566574097,
0.268671989440... | [
-660623.6875
] | [
-3.607800006866455,
1.1856775283813477,
5.744560718536377,
0.18734785914421082,
-1.90761137008667,
-1.6878715753555298,
0.1236775740981102,
2.0757665634155273,
-3.2246837615966797,
2.7707087993621826,
1.343055009841919,
-0.8441089391708374,
6.4525370597839355,
-4.284058570861816,
-1.5747... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])[C:13](=[O:14])[C:15](=[O:16])[N:17]([H:40])[C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C:24]([H:25])([H:26])[H:27])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
7.754988193511963,
-0.12146399915218353,
0.7537590265274048,
7.282219886779785,
0.39448198676109314,
-0.6026380062103271,
6.1187849044799805,
1.1901320219039917,
-0.5080410242080688,
4.906365871429443,
0.6027929782867432,
-0.312144011259079,
4.65685510635376,
-0.7663030028343201,
-0.3022... | [
-660651.6875
] | [
-5.828386306762695,
4.023309230804443,
-6.603759288787842,
7.967825412750244,
-5.19512939453125,
2.6612327098846436,
-4.11854362487793,
3.7053966522216797,
0.47589370608329773,
-6.446540355682373,
1.471562385559082,
0.858945906162262,
6.994071960449219,
3.2293524742126465,
-1.45454466342... |
[H+:9].[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C-:25]([H:26])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C-:7]([H:8])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H:48])[H:34])[H:35].[H:44][N+:43](=[C... | [
-1.4173259735107422,
-2.873745918273926,
2.2217020988464355,
-0.9356600046157837,
-2.048880100250244,
0.9330379962921143,
0.21143899857997894,
-1.89472496509552,
0.47113001346588135,
-2.053563117980957,
-1.389840006828308,
0.3663089871406555,
-2.9795401096343994,
-1.5333449840545654,
0.7... | [
-660337.6875
] | [
89.81168365478516,
-144.4610595703125,
-158.20567321777344,
-56.244327545166016,
15.455465316772461,
-0.5763469934463501,
-43.223968505859375,
-19.49504280090332,
20.440446853637695,
48.042789459228516,
-67.27069091796875,
83.03971099853516,
-5.821456432342529,
-12.42451000213623,
23.044... |
[H:22][c:19]1[c:20]([c:15]([c:16]([c:17]([c:18]1[H:23])[O:24][C:25]([H:26])([H:27])[H:28])[H:29])[N:14]([H:30])[C:12](=[O:13])[N:11]2[C@@:10]([C:34]([C:32]([C:31]2([H:38])[H:39])([H:33])[H:37])([H:35])[H:36])([H:40])[C:8](=[O:9])[N:7]([H:41])[C:6]([H:42])([H:43])[C:3]([H:4])([H:5])[C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-0.9266790151596069,
-1.2712630033493042,
2.1032960414886475,
-1.203611969947815,
-2.7681329250335693,
2.027420997619629,
-1.3301889896392822,
-3.298326015472412,
0.5984339714050293,
-0.4278639853000641,
-3.0463600158691406,
0.03568200021982193,
-1.4016209840774536,
-4.387228012084961,
0... | [
-660665.5
] | [
-1.499241828918457,
-3.849639892578125,
3.5412113666534424,
3.3104898929595947,
1.6262824535369873,
-4.77866792678833,
-6.280217170715332,
1.165902853012085,
4.290285110473633,
2.510584831237793,
-1.9473066329956055,
-1.0681959390640259,
1.0536932945251465,
-0.49099040031433105,
-1.82790... |
[H+:27].[H:44][c:4]1[c:5]([c:6]([c:7]([c:2]([c:3]1[H:45])[C:1]([H:46])([H:47])[H:48])[N:8]([H:38])[C:9](=[O:10])[C:11](=[O:12])[N:13]([H:14])[C:15]([H:36])([H:37])[C:16]([H:34])([H:35])[C:17]([H:32])([H:33])[N:18]2[C:24]([C-:23]([O:22][C:20]([C:19]2([H:30])[H:31])([H:21])[H:29])[H:28])([H:25])[H:26])[C:39]([H:40])([H:4... | [
-2.22627592086792,
-1.5819870233535767,
1.832200050354004,
-3.237844944000244,
-1.2047189474105835,
0.8249830007553101,
-4.383699893951416,
-1.8785749673843384,
0.728413999080658,
-5.546463966369629,
-1.6329870223999023,
-0.07761099934577942,
-5.503551959991455,
-0.6154810190200806,
-0.9... | [
-660264.5
] | [
56.97399139404297,
-113.73867797851562,
-58.38333511352539,
25.479902267456055,
-175.80580139160156,
149.53114318847656,
-163.62379455566406,
-132.18589782714844,
0.8634247779846191,
-10.983087539672852,
-83.06839752197266,
30.473676681518555,
-31.70280647277832,
98.15302276611328,
2.574... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-6.656848907470703,
-1.1868460178375244,
1.971593976020813,
-6.875278949737549,
-0.5314319729804993,
0.6151049733161926,
-7.623589038848877,
0.2619450092315674,
0.676190972328186,
-7.1858720779418945,
-1.2822200059890747,
-0.11847300082445145,
-5.6953349113464355,
0.11637099832296371,
0.... | [
-660663.125
] | [
2.5736987590789795,
4.507055759429932,
-8.263264656066895,
-7.675816059112549,
-9.102516174316406,
4.159459590911865,
1.9207810163497925,
-2.312558650970459,
-1.0742329359054565,
-0.29717978835105896,
4.2156758308410645,
2.102858066558838,
7.679826259613037,
2.598851203918457,
-1.5270243... |
[H+:36].[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C-:35]([H:37])[H:38])([C:27]([H:28])([H:29])[H:30])[C:31]([H:32])([H:... | [
-6.215917110443115,
-2.944024085998535,
-0.3564029932022095,
-5.095536231994629,
-1.8607310056686401,
-0.3166149854660034,
-4.148214817047119,
-1.5240039825439453,
-1.3290519714355469,
-3.3250820636749268,
-0.6293410062789917,
-1.1986039876937866,
-3.350270986557007,
0.03245700150728226,
... | [
-660188.75
] | [
111.5732192993164,
-62.567962646484375,
-97.27977752685547,
-67.12074279785156,
-9.47778606414795,
50.40053939819336,
-280.430419921875,
-278.2912902832031,
-17.77147102355957,
81.75370788574219,
-1.0657341480255127,
-114.44517517089844,
-26.464946746826172,
190.356689453125,
314.7023620... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C:11](=[O:12])[C:13](=[O:14])[N:15]([H:38])[C:16]([H:17])([H:18])[C@:19]2([C:32]([C:29]([C:28]([N:20]2[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])([H:35])[H:36])([H:30])[H:31])([H:33])[H:34])[H:37])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:4... | [
4.060616970062256,
3.208630084991455,
-0.7861419916152954,
4.0512261390686035,
2.6332499980926514,
0.5379769802093506,
3.2166800498962402,
1.5995509624481201,
0.5810549855232239,
3.5555078983306885,
0.26930999755859375,
0.11643300205469131,
4.814694881439209,
-0.16235899925231934,
-0.428... | [
-660256.8125
] | [
91.14822387695312,
-40.964027404785156,
-82.01849365234375,
-421.65606689453125,
152.04737854003906,
-129.85986328125,
-54.34250259399414,
-178.56784057617188,
-17.35529327392578,
-60.860050201416016,
0.2818257808685303,
-24.11797332763672,
-96.78903198242188,
274.3896789550781,
105.3294... |
[H+:45].[H:44][C:39]1=[C-:38][C:37](=[C:36]([C:41](=[C:40]1[H:43])[H:42])[C:35]([H:47])([H:48])[C:32]([H:33])([H:34])[N:30]([H:31])[C:28](=[O:29])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:26])([H:27])[C:6]([H:7])([H:8])[C:9]([H:24])([H:25])[N:10]2[C:15]([C:14]([O:13][C:12]([C:11]2([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([... | [
-0.8661829829216003,
-1.97189199924469,
-0.3776029944419861,
0.059223998337984085,
-1.1395319700241089,
-0.1364309936761856,
1.3160099983215332,
-1.2568459510803223,
0.2343280017375946,
1.8156980276107788,
-0.5704759955406189,
0.3974960148334503,
1.8660049438476562,
-2.790688991546631,
0... | [
-660208.75
] | [
70.72493743896484,
24.900163650512695,
10.873038291931152,
-94.99185943603516,
34.941856384277344,
-17.836997985839844,
-192.65150451660156,
-294.6212158203125,
-71.95623016357422,
147.77174377441406,
185.66006469726562,
42.75406265258789,
-37.80120086669922,
116.0689697265625,
181.57083... |
[H:11][c:8]1[c:7]([c:6]([c:5]([c:4]([c:9]1[H:10])[O:3][C:1]([H:2])([H:47])[H:48])[H:46])[N:13]([H:45])[C:14](=[O:15])[N:16]2[C@@:22]([C:20]([C:18]([C:17]2([H:43])[H:44])([H:19])[H:42])([H:21])[H:41])([H:23])[C:24](=[O:25])[N:26]([H:27])[C:28]([H:29])([H:30])[C:31]([H:40])([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:... | [
5.857113838195801,
2.0802600383758545,
-1.3593330383300781,
6.884225845336914,
2.2648019790649414,
-1.669685959815979,
5.901199817657471,
0.9148610234260559,
-0.5726019740104675,
4.743677139282227,
0.44058600068092346,
-0.03982599824666977,
3.4956579208374023,
1.0199569463729858,
-0.2198... | [
-660660.375
] | [
-0.3729158043861389,
4.803328037261963,
-3.2849507331848145,
-2.140474557876587,
0.6949527859687805,
-0.07486562430858612,
-2.3548662662506104,
-6.635932922363281,
4.97184419631958,
-0.5995250344276428,
-3.1503825187683105,
3.7182509899139404,
2.2478175163269043,
2.923820734024048,
-2.57... |
[H+:38].[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C-:21]([H:22])[H:23])[H:15].[H:33][C-:29]([H:34])[C:30]([H:31])([H:32])[N+:25](=[C:24]([H:41])[H:42])[C:26]([H:39])([H:40])[C:27](=[C:28]([H:35... | [
7.907138824462891,
2.1816558837890625,
-0.35917899012565613,
7.461047172546387,
0.9264910221099854,
0.22277599573135376,
7.967202186584473,
0.12259399890899658,
-0.16649800539016724,
7.494018077850342,
0.9442129731178284,
1.2872049808502197,
5.940647125244141,
0.6653040051460266,
-0.2197... | [
-660323.6875
] | [
108.85836029052734,
-110.04293060302734,
-115.48162078857422,
-91.98839569091797,
-4.889566898345947,
1.4826605319976807,
26.724964141845703,
-46.03214645385742,
-15.351375579833984,
-5.527332305908203,
-5.987503528594971,
18.835926055908203,
38.94784927368164,
-21.096643447875977,
61.12... |
[H+:28].[H:29][C:26]1=[C-:27][C:22](=[C:23]([C:24](=[C:25]1[H:30])[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([... | [
-2.933861017227173,
-4.008644104003906,
0.5338640213012695,
-3.056986093521118,
-2.6648991107940674,
1.1052260398864746,
-2.278834104537964,
-2.3806450366973877,
1.8357679843902588,
-4.143197059631348,
-2.6344780921936035,
1.544316053390503,
-3.170444965362549,
-1.7718050479888916,
0.006... | [
-660160.5
] | [
77.85086059570312,
-90.4747085571289,
-36.37247848510742,
-97.5378189086914,
-20.991371154785156,
46.062461853027344,
-18.8293399810791,
-3.892573833465576,
-11.812585830688477,
46.76103973388672,
5.665926456451416,
-5.888614177703857,
-42.272037506103516,
7.3820881843566895,
16.90052604... |
[H+:45].[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C:11](=[O:12])[C:13](=[O:14])[N:15]([H:38])[C:16]([H:17])([H:18])[C@@:19]([H:37])([C:32]([H:33])([H:34])[C-:29]([H:30])[H:31])[N+:20](=[C:28]([H:35])[H:36])[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])[O:3][C-:2]([H:44])[C:1]([H:46])([H:47])[... | [
4.920691013336182,
2.940056085586548,
1.0466899871826172,
4.244487762451172,
2.680440902709961,
-0.3290340006351471,
3.373866081237793,
1.6764899492263794,
-0.25227001309394836,
3.767483949661255,
0.2805060148239136,
-0.28468599915504456,
5.047276973724365,
-0.21935400366783142,
-0.69046... | [
-660281.25
] | [
61.183616638183594,
-93.97422790527344,
-85.4482192993164,
-102.25707244873047,
114.65389251708984,
83.7494888305664,
-69.37462615966797,
-150.05789184570312,
25.968114852905273,
-49.28600311279297,
11.790374755859375,
-26.906126022338867,
-89.11872100830078,
154.46446228027344,
38.09650... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
-5.286749839782715,
-3.53315806388855,
0.6569079756736755,
-5.8730950355529785,
-4.348972797393799,
0.23647400736808777,
-4.717926979064941,
-2.8666000366210938,
-0.4412280023097992,
-3.92546010017395,
-1.779919981956482,
-0.20197300612926483,
-3.392806053161621,
-1.1483440399169922,
-1.... | [
-660656.5625
] | [
-1.7402195930480957,
-1.9722338914871216,
3.5850157737731934,
0.616749107837677,
0.9408814311027527,
1.8756593465805054,
3.740156650543213,
4.379848957061768,
-4.947170734405518,
1.3812609910964966,
2.661073684692383,
-0.6222643256187439,
-2.810708999633789,
-3.9502923488616943,
4.933528... |
[H+:38].[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])/[C:13](=[C:37](\[H:42])/[C:39]([H:40])([H:41])[N:8]([C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[C:9]([H:10])([H:45])[C-:11]([H:12])[H:44])/[... | [
-6.91009521484375,
-1.1520379781723022,
0.28505799174308777,
-6.566409111022949,
0.31077998876571655,
-0.1070059984922409,
-6.76395320892334,
1.014143943786621,
0.7604349851608276,
-7.289536952972412,
0.6266080141067505,
-0.9596189856529236,
-5.357861042022705,
0.38406801223754883,
-0.68... | [
-660205.125
] | [
88.37603759765625,
-30.017072677612305,
-58.61821746826172,
-157.06813049316406,
-10.108592987060547,
-19.739303588867188,
11.941516876220703,
-18.21310806274414,
-24.617788314819336,
16.70878791809082,
-10.392656326293945,
33.371795654296875,
66.76265716552734,
17.265615463256836,
98.30... |
[H+:28].[H:29][C:26]1=[C-:27][C:22](=[C:23]([C:24](=[C:25]1[H:30])[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([... | [
-3.675981044769287,
-3.71218204498291,
1.4348160028457642,
-2.3134119510650635,
-3.012860059738159,
0.8851590156555176,
-1.734475016593933,
-3.529805898666382,
0.16133399307727814,
-1.7643920183181763,
-2.794527053833008,
1.7147550582885742,
-2.8178720474243164,
-1.9694340229034424,
0.08... | [
-660177.9375
] | [
151.311279296875,
-171.13648986816406,
-150.2571258544922,
-108.43433380126953,
-67.61772918701172,
-21.663738250732422,
9.245845794677734,
-36.543724060058594,
4.497175216674805,
41.261695861816406,
37.08134460449219,
44.78183364868164,
-146.310302734375,
10.25063705444336,
81.063529968... |
[H+:41].[H+:48].[H:31]/[C-:30]=[C:29](\[H:32])/[C:28](=[C:27](/[H:34])\[C:26](=[C-:25]\[C:24]([H:36])([H:37])[N:17]1[C:16]([C-:15]([C@:14]([C:19]([C:18]1([H:22])[H:23])([H:20])[H:21])([H:42])[N:12]([H:13])[C:10](=[O:11])/[N+:9](=[C:8](\[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])/[C:44]([H:45])([H:46])[H:47])/[H:43])[H:... | [
5.980985164642334,
2.201930046081543,
-0.14526300132274628,
5.15103006362915,
2.6398189067840576,
-0.581354022026062,
6.912293910980225,
2.564892053604126,
-0.9124619960784912,
6.17813777923584,
2.4993391036987305,
0.7665619850158691,
5.855776786804199,
0.6074640154838562,
-0.43594899773... | [
-660083.8125
] | [
76.76013946533203,
-72.78416442871094,
-186.89212036132812,
-43.808719635009766,
12.98969841003418,
-11.064332962036133,
-56.00242233276367,
-29.450458526611328,
53.49970626831055,
20.133962631225586,
14.442130088806152,
111.64753723144531,
-50.86204147338867,
102.40087127685547,
118.003... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
-5.557398796081543,
-2.0974009037017822,
0.6714720129966736,
-6.465472221374512,
-1.6334660053253174,
1.0475410223007202,
-5.803959846496582,
-3.0986790657043457,
0.32795700430870056,
-4.853855133056641,
-2.177686929702759,
1.496495008468628,
-4.970533847808838,
-1.2921730279922485,
-0.4... | [
-660626.0625
] | [
2.1928606033325195,
3.421374797821045,
-5.163924694061279,
-2.2372708320617676,
0.026318112388253212,
1.660571575164795,
-1.8052406311035156,
-2.838726282119751,
0.1811009645462036,
1.2738789319992065,
-0.3854297697544098,
1.7352664470672607,
-1.1570743322372437,
-7.560762882232666,
2.60... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-7.942037105560303,
0.014871999621391296,
0.24088700115680695,
-7.09810209274292,
-0.7093449831008911,
-0.7984949946403503,
-7.472225189208984,
-0.52606600522995,
-1.8082070350646973,
-7.090763092041016,
-1.7845829725265503,
-0.5922170281410217,
-5.754955768585205,
-0.2315800040960312,
-... | [
-660659
] | [
8.449050903320312,
-2.3950846195220947,
-4.692319869995117,
-10.611783981323242,
-5.594537734985352,
3.7120847702026367,
1.3819403648376465,
-1.3141138553619385,
2.532719373703003,
-0.3780788779258728,
3.8392603397369385,
-2.912543773651123,
7.488753795623779,
2.48530650138855,
0.7351877... |
[H+:38].[H+:40].[H:48][C-:42]\1[C:43](=[C:44]([O:45]/[C:41]1=[C:2](\[N:3]([H:4])[C+:5]2[C:6]([C:8](=[N+:9]([C:31]([C:33]2([H:34])[H:35])([H:32])[H:36])[C:10](=[O:11])[N:12]([H:13])[C@@:14]([H:30])([C-:15]([H:28])[H:29])[C:19]([H:20])([H:21])[C:18]([H:22])([H:23])[C:17]([H:24])([H:25])[C-:16]([H:26])[H:27])[H:37])([H:7]... | [
4.104944229125977,
1.2027859687805176,
1.6329879760742188,
4.041051864624023,
0.4044399857521057,
0.633450984954834,
2.865194082260132,
0.3301669955253601,
-0.02670300006866455,
2.7005889415740967,
-0.4724299907684326,
-0.7684869766235352,
1.5407969951629639,
0.8074470162391663,
0.185368... | [
-660326.5625
] | [
20.281997680664062,
-52.32951736450195,
-65.86286163330078,
-95.87690734863281,
89.09016418457031,
107.69136810302734,
-58.45569610595703,
-87.04814147949219,
-97.7100601196289,
36.153507232666016,
45.31010818481445,
44.09749984741211,
5.130005359649658,
136.59507751464844,
179.285140991... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
-5.747674942016602,
-2.6766679286956787,
1.8467069864273071,
-5.651401996612549,
-1.7717349529266357,
0.5479739904403687,
-5.700512886047363,
-2.2419540882110596,
-0.40976598858833313,
-6.602068901062012,
-1.106137990951538,
0.5511260032653809,
-4.573720932006836,
-1.1766330003738403,
0.... | [
-660319.3125
] | [
83.32553100585938,
-68.28264617919922,
-145.93978881835938,
-214.7806396484375,
-97.52350616455078,
41.46951675415039,
-36.43964767456055,
-45.76596450805664,
-9.13585376739502,
34.504661560058594,
-10.560809135437012,
0.4033178985118866,
212.3299102783203,
39.51338577270508,
187.3206176... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:13](=[O:14])[C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C:25]([H:26])([H:37])[C:27]([H:36])([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])([H:16])[H:44])[H:45])[H:46])[O:3][C:1]([H:2])([H:4... | [
-6.673046112060547,
-2.2403979301452637,
-0.9200869798660278,
-6.070027828216553,
-2.50764799118042,
-1.947556972503662,
-5.668773174285889,
-2.1632649898529053,
0.05232900008559227,
-4.727471828460693,
-1.4110809564590454,
0.04094000160694122,
-4.483534812927246,
-0.6457589864730835,
-1... | [
-660138.25
] | [
116.78411102294922,
-199.26828002929688,
-47.447208404541016,
-39.696678161621094,
9.773297309875488,
45.93147277832031,
-201.75502014160156,
-168.90997314453125,
33.063323974609375,
40.99479675292969,
75.91846466064453,
-102.5985336303711,
207.3016815185547,
52.531002044677734,
223.0670... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])[C:13](=[O:14])[C:15](=[O:16])[N:17]([H:40])[C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C:24]([H:25])([H:26])[H:27])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-7.336034774780273,
-0.8515660166740417,
-1.173248052597046,
-6.948017120361328,
0.6141459941864014,
-0.9992039799690247,
-6.206329822540283,
0.8455190062522888,
0.18121999502182007,
-4.892560958862305,
0.49439001083374023,
0.23790499567985535,
-4.13162899017334,
0.005625999998301268,
-0... | [
-660649.25
] | [
4.542610168457031,
7.7660369873046875,
3.5969674587249756,
-5.652262210845947,
-4.573782920837402,
-6.884511947631836,
2.6019392013549805,
1.027771234512329,
5.447050094604492,
5.109723091125488,
-0.5415632724761963,
2.277315855026245,
-9.482666015625,
3.485759973526001,
1.75765478610992... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])[C:13](=[O:14])[C:15](=[O:16])[N:17]([H:40])[C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C:24]([H:25])([H:26])[H:27])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
7.940977096557617,
0.6017150282859802,
1.1333739757537842,
7.618035793304443,
0.5540739893913269,
-0.3575269877910614,
6.645932197570801,
-0.4214630126953125,
-0.6731979846954346,
5.33443021774292,
-0.19139699637889862,
-0.39305898547172546,
4.471762180328369,
-1.2628320455551147,
-0.638... | [
-660649.4375
] | [
-4.683560371398926,
-2.261776924133301,
-8.151576042175293,
6.7349348068237305,
5.271778583526611,
5.219611644744873,
-3.4046523571014404,
-4.337489128112793,
-1.3821550607681274,
-6.0444416999816895,
-2.924388885498047,
-0.2696331739425659,
6.74167013168335,
5.8692755699157715,
1.393646... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-5.892601013183594,
-1.976593017578125,
-0.28515100479125977,
-5.35416316986084,
-0.760608971118927,
-1.0258500576019287,
-5.8832502365112305,
0.14104099571704865,
-0.7005320191383362,
-5.453616142272949,
-0.8814160227775574,
-2.1069869995117188,
-3.9574859142303467,
-0.584073007106781,
... | [
-660662.875
] | [
6.807425022125244,
6.762233257293701,
-2.382253885269165,
-12.076553344726562,
-0.39559581875801086,
2.0659539699554443,
1.8351624011993408,
-2.961820363998413,
-3.3486032485961914,
0.23139044642448425,
1.233743667602539,
2.8595707416534424,
7.1810784339904785,
0.9586473703384399,
1.4902... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-5.7445831298828125,
-3.1288340091705322,
-0.5915049910545349,
-5.708666801452637,
-1.6307430267333984,
-0.5215579867362976,
-6.554128170013428,
-1.2325199842453003,
0.07775600254535675,
-5.909149169921875,
-1.1552410125732422,
-1.515604019165039,
-4.630537986755371,
-1.3625329732894897,
... | [
-660189.3125
] | [
37.22001647949219,
-79.35411834716797,
-59.193782806396484,
-259.0928649902344,
-72.81262969970703,
-99.98133087158203,
-1.9379743337631226,
-9.252047538757324,
-1.6199299097061157,
1.7931997776031494,
-12.418794631958008,
1.75376296043396,
255.03732299804688,
155.11288452148438,
139.751... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C:27]([H:28])([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:3... | [
-5.487030982971191,
-3.02681303024292,
0.4706299901008606,
-4.43804407119751,
-1.8964829444885254,
0.1579360067844391,
-3.096998929977417,
-1.893481969833374,
0.5005720257759094,
-2.3337221145629883,
-0.9571449756622314,
0.31334999203681946,
-2.827338933944702,
0.08443599939346313,
-0.36... | [
-660359.625
] | [
134.16368103027344,
-86.99861907958984,
-156.193603515625,
-102.88250732421875,
-56.27483367919922,
28.741470336914062,
-200.93887329101562,
-185.74183654785156,
25.219467163085938,
100.49946594238281,
96.14134216308594,
-27.434406280517578,
-47.64841842651367,
113.98941802978516,
12.789... |
[H:36][c:31]1[c:32]([c:33]([c:28]([c:29]([c:30]1[H:37])[H:38])[C:27]([H:39])([H:40])[C@:25]([H:26])([C:41](=[O:42])[N:43]([H:44])[H:45])[N:23]([H:24])[C:21](=[O:22])[C@:6]([H:20])([C:7]([H:8])([H:9])[C:10]([H:19])([C:11]([H:12])([H:13])[H:14])[C:15]([H:16])([H:17])[H:18])[N:4]([H:5])[C:2](=[O:3])[C:1]([H:46])([H:47])[H... | [
-2.050774097442627,
-1.3440749645233154,
3.4589099884033203,
-1.3032649755477905,
-1.3307290077209473,
2.147136926651001,
-0.11339499801397324,
-1.5819649696350098,
2.0513110160827637,
-2.059669017791748,
-0.9945449829101562,
1.0848239660263062,
-3.0233089923858643,
-0.7434729933738708,
... | [
-660687.125
] | [
5.022297382354736,
-2.0035252571105957,
1.4745779037475586,
-9.915497779846191,
1.957435965538025,
6.854935169219971,
8.486684799194336,
-4.665419578552246,
0.9903526902198792,
-6.50813102722168,
0.7904078364372253,
-7.387761116027832,
1.335807204246521,
-1.0334928035736084,
2.2943680286... |
[H+:38].[H+:45].[H:37]/[C-:27]=[C:22]\1/[C:21](=[C:20]([C:19](=[C:24]([N:23]1[H:26])[O-:25])[C:17](=[O:18])[N:16]([H:41])[C:15]([H:42])([H:43])[C@:14]2([C:11]([C:8]([C-:7]([N:6]2[C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[H:46])([H:9])[H:10])([H:12])[H:13])[H:44])[O:39][H:40])[C:30]([H:31])([H:32])[C:29]([H:33])([H:... | [
-2.047780990600586,
-1.6899670362472534,
1.6775269508361816,
-1.5142430067062378,
-0.7240149974822998,
1.8027549982070923,
-1.4107619524002075,
-2.0298659801483154,
0.7200859785079956,
-1.899351954460144,
-2.358170986175537,
2.4368739128112793,
-3.5600860118865967,
-1.758355975151062,
1.... | [
-660232.9375
] | [
18.723424911499023,
14.543396949768066,
-148.117919921875,
-28.357282638549805,
-4.10011625289917,
13.132842063903809,
-24.186573028564453,
-0.10575507581233978,
47.259586334228516,
8.30810546875,
-35.111175537109375,
47.79627990722656,
67.21387481689453,
111.4167709350586,
183.461334228... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N:15]([H:16])[N:17]([H:39])[C:18](=[O:19])[N:20]([H:21])[C:22]2([C:27]([C:26]([C:25]([C:24]([C:23]2([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])[H:38])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47... | [
8.247767448425293,
-1.1597880125045776,
-0.1740269958972931,
7.078052997589111,
-0.594336986541748,
0.3395650088787079,
6.179868221282959,
-0.24956999719142914,
-0.7446140050888062,
4.857317924499512,
0.15331999957561493,
-0.4656890034675598,
4.363637924194336,
0.33366701006889343,
0.679... | [
-660044.0625
] | [
82.38661193847656,
-102.2801742553711,
-51.31044387817383,
-150.4801483154297,
-65.8882064819336,
-8.993502616882324,
-38.83403778076172,
10.840497016906738,
-29.731529235839844,
32.41395568847656,
-16.487871170043945,
-131.10939025878906,
-69.72984313964844,
59.64574432373047,
237.32461... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])[C:13]2([C:37]([C:39]([N:8]([C:9]([C:11]2([H:12])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:40])[H:41])([H:38])[H:42])[H:43... | [
-3.4124739170074463,
-2.9230120182037354,
-0.6924809813499451,
-4.454824924468994,
-1.9639060497283936,
-1.0445590019226074,
-5.388750076293945,
-2.2450311183929443,
-0.6626229882240295,
-4.654743194580078,
-1.8099130392074585,
-2.143134117126465,
-4.382165908813477,
-0.8849859833717346,
... | [
-660162.6875
] | [
70.95065307617188,
-80.68356323242188,
-69.66007995605469,
-60.18766403198242,
-221.9151611328125,
-155.9910125732422,
-38.745506286621094,
-48.07600784301758,
4.038937091827393,
15.4000825881958,
-23.29427146911621,
8.161376953125,
-40.1446418762207,
303.19671630859375,
264.155212402343... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
7.425778865814209,
0.3898470103740692,
0.22582599520683289,
6.185883045196533,
1.2066730260849,
-0.0851999968290329,
6.086771011352539,
2.0589609146118164,
0.5969970226287842,
6.210594177246094,
1.5963419675827026,
-1.1095679998397827,
5.0435662269592285,
0.3650839924812317,
0.0602059997... | [
-660662.8125
] | [
-10.733773231506348,
1.308833360671997,
-1.222459316253662,
8.673713684082031,
9.470152854919434,
-1.7534818649291992,
0.12298624217510223,
-2.5749025344848633,
-3.4595534801483154,
-0.5177638530731201,
-0.39312219619750977,
4.144374370574951,
-1.1725457906723022,
-7.445178508758545,
1.8... |
[H+:8].[H+:37].[H:45][C:3]1=[C:2]([C-:7]=[C:6]([C:5](=[C:4]1[H:44])[N:13]([H:43])[C:14](=[O:15])[C:16](=[O:17])[N:18]([H:19])[C:20]([H:41])([H:42])[C:21]([H:39])([H:40])[C-:22]([H:38])[N:23]2[C:29]([C:28]([O:27][C:25]([C:24]2([H:35])[H:36])([H:26])[H:34])([H:32])[H:33])([H:30])[H:31])[C:9]([H:10])([H:11])[H:12])[C:1]([... | [
7.216337203979492,
1.914363980293274,
0.8355110287666321,
6.006799221038818,
1.233752965927124,
0.4772590100765228,
5.218714237213135,
0.8510950207710266,
1.4831650257110596,
3.9072189331054688,
0.11144299805164337,
1.2161370515823364,
3.43996000289917,
-0.17854300141334534,
-0.220950007... | [
-660215.125
] | [
91.9121322631836,
-127.86426544189453,
-46.577884674072266,
-52.31288146972656,
-16.486583709716797,
5.509807109832764,
-174.7900390625,
-107.7439956665039,
-41.72517776489258,
-1.6940710544586182,
-21.407243728637695,
-9.008539199829102,
-78.95989227294922,
-44.69659423828125,
245.40350... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:41])[C:13](=[O:14])[C:15](=[O:16])[N:17]([H:40])[C:18]([H:19])([H:20])[C@@:21]2([C:34]([C:31]([C:30]([N:22]2[C:23]([H:28])([H:29])[C:24]([H:25])([H:26])[H:27])([H:37])[H:38])([H:32])[H:33])([H:35])[H:36])[H:39])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:... | [
-7.471074104309082,
-0.15627099573612213,
1.5602060556411743,
-7.316136837005615,
0.3905310034751892,
0.14365200698375702,
-6.161143779754639,
1.189378023147583,
-0.009220999665558338,
-4.936051845550537,
0.6036649942398071,
-0.10632000118494034,
-4.6910271644592285,
-0.7641720175743103,
... | [
-660651.6875
] | [
4.188304424285889,
4.190959453582764,
-7.661038398742676,
-7.154869556427002,
-5.282607555389404,
4.2816572189331055,
4.108512878417969,
3.7024736404418945,
-0.3895339071750641,
6.476433753967285,
1.4792726039886475,
-0.5547839999198914,
-7.153355121612549,
3.2275664806365967,
0.23459808... |
[H:44][c:39]1[c:40]([c:41]([c:36]([c:37]([c:38]1[H:45])[H:46])[C:35]([H:47])([H:48])[C:32]([H:33])([H:34])[N:30]([H:31])[C:28](=[O:29])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:26])([H:27])[C:6]([H:7])([H:8])[C:9]([H:24])([H:25])[N:10]2[C:15]([C:14]([O:13][C:12]([C:11]2([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:16])[H:17... | [
-1.0546989440917969,
-2.4329121112823486,
-1.473557949066162,
-0.8060110211372375,
-2.3464410305023193,
-0.35486099123954773,
0.21743999421596527,
-2.7239530086517334,
0.34134700894355774,
0.08199399709701538,
-2.636106014251709,
1.333191990852356,
1.270838975906372,
-3.5975120067596436,
... | [
-660227.4375
] | [
-16.465347290039062,
-28.581384658813477,
-156.27243041992188,
-58.6309700012207,
87.58363342285156,
121.20926666259766,
-7.343123435974121,
-58.173519134521484,
-10.531046867370605,
6.571935176849365,
-1.5076243877410889,
9.47889232635498,
23.450023651123047,
161.27224731445312,
207.132... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16](=[O:17])[N:18]([H:19])[C:20]([H:41])([H:42])[C:21]([H:39])([H:40])[C:22]([H:37])([H:38])[N:23]2[C:29]([C:28]([O:27][C:25]([C:24]2([H:35])[H:36])([H:26])[H:34])([H:32])[H:33])([H:30... | [
-8.156940460205078,
-1.338310956954956,
0.40405499935150146,
-6.732577800750732,
-0.8881059885025024,
0.28773900866508484,
-5.788238048553467,
-1.6480460166931152,
-0.38680300116539,
-4.481956958770752,
-1.212751030921936,
-0.5036709904670715,
-4.095050811767578,
-0.0004870000120718032,
... | [
-660652.6875
] | [
-0.2543230354785919,
1.402451515197754,
-1.0993947982788086,
0.9533764123916626,
-1.8171652555465698,
-0.36842748522758484,
-3.056323289871216,
4.010462284088135,
3.1034276485443115,
4.418761730194092,
-0.06437229365110397,
-1.499701976776123,
-10.559354782104492,
-9.270147323608398,
-2.... |
[H:33][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:34])[H:35])[C:24]([H:36])([H:37])[N:17]2[C:18]([C:19]([C:14]([C:15]([C:16]2([H:38])[H:39])([H:40])[H:41])([H:42])[N:12]([H:13])[C:10](=[O:11])[N:9]([H:43])[C@:8]([H:48])([C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[C:44]([H:45])([H:46])[H:47])([H:20])[H:21])([H:22])[H:2... | [
-5.483703136444092,
-1.5888229608535767,
1.095445990562439,
-4.964091777801514,
-1.7731540203094482,
2.0375590324401855,
-5.397843837738037,
-2.476958990097046,
0.4662089943885803,
-6.527719020843506,
-1.3466370105743408,
1.2749030590057373,
-4.921748161315918,
-0.4606800079345703,
0.435... | [
-660658.875
] | [
0.6714474558830261,
-8.440068244934082,
3.479372024536133,
-1.5547205209732056,
0.09297311305999756,
-1.6209876537322998,
-0.6413240432739258,
1.360021710395813,
1.4887248277664185,
1.299912452697754,
0.046824514865875244,
-0.4576024115085602,
-3.2047476768493652,
7.652578830718994,
-2.8... |
[H:23][C:10]1=[C:9]([C:14]([C:13]([C:12]([C:11]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[C:8]([H:24])([H:25])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:26]([H:47])([H:48])[N:27]2[C:28](=[O:29])[C:30]3([C:41]([C:38]([C:36]([C:35]3([H:45])[H:46])([H:37])[H:44])([H:39])[H:40])([H:42])[H:43])[N:31](... | [
0.4141730070114136,
2.360582113265991,
1.7204580307006836,
0.07373800128698349,
2.18709397315979,
0.5713289976119995,
0.8945289850234985,
1.8158550262451172,
-0.4252380132675171,
0.49039798974990845,
1.5852179527282715,
-1.3275389671325684,
2.2592339515686035,
1.4031729698181152,
-0.1953... | [
-660681.0625
] | [
0.5055546164512634,
0.6402698159217834,
10.433499336242676,
-10.779294967651367,
4.782275199890137,
-8.140253067016602,
6.346370697021484,
-2.338723659515381,
-10.107988357543945,
-2.485799789428711,
2.2488811016082764,
4.234450817108154,
1.597983956336975,
-3.4187612533569336,
2.4959802... |
[H+:27].[H:32][c:14]1[c:13]([c:12]([c:11]([c:10]([c:15]1[N:16]2[C:21]([C:20]([C-:19]([C:18]([C:17]2([H:30])[H:31])([H:28])[H:29])[H:26])([H:24])[H:25])([H:22])[H:23])[C:8](=[O:9])[N:7]([H:38])[C:6]([C:39]([H:40])([H:41])[H:42])([C:43]([H:44])([H:45])[H:46])[C:3]([H:4])([H:5])[C:1]([H:2])([H:47])[H:48])[H:37])[N+:34](=[... | [
-5.538496017456055,
-0.5847030282020569,
1.4561330080032349,
-5.999175071716309,
-0.19062800705432892,
0.5317659974098206,
-3.9624009132385254,
-0.0913430005311966,
1.2636009454727173,
-3.545780897140503,
-0.6101409792900085,
2.141024112701416,
-4.032240867614746,
0.7317020297050476,
1.1... | [
-660118.6875
] | [
85.43640899658203,
-74.93396759033203,
-136.4251251220703,
-14.713936805725098,
-3.7446320056915283,
22.71821403503418,
-110.26895904541016,
-500.3066711425781,
109.1453857421875,
13.094518661499023,
27.626399993896484,
-1.2174896001815796,
-15.028528213500977,
442.1562194824219,
-33.712... |
[H+:26].[H+:36].[H:11][C-:8]1[C+:9]([C-:4]([C+:5]([C-:6]([C+:7]1[N:12]2[C-:13]([C:15]([C@:17]([C:41]2([H:42])[H:43])([H:40])[N:18]([H:39])[C+:19]([N:21]([H:22])[C:23]([H:24])([H:38])[C+:25]([H:37])[C-:27]([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35])[O-:20])([H:16])[H:44])[O-:14])[H:45])[H:46])[O:3][C:1]([... | [
-7.848727226257324,
-0.9855669736862183,
0.18177099525928497,
-8.561253547668457,
-1.7016030550003052,
-0.05555500090122223,
-6.571747779846191,
-1.575495958328247,
-0.31644800305366516,
-5.484601020812988,
-1.040099024772644,
-0.23284299671649933,
-4.3881988525390625,
-1.9058419466018677,... | [
-660227.0625
] | [
73.604736328125,
-61.82741928100586,
-24.8658504486084,
-28.442304611206055,
-33.829368591308594,
-2.821298360824585,
-193.23287963867188,
-109.43671417236328,
11.20686149597168,
110.94977569580078,
46.87633514404297,
-23.77106475830078,
-11.088737487792969,
285.6607360839844,
114.473991... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[N:10]([H:39])[C:11](=[O:12])[C:13](=[O:14])[N:15]([H:38])[C:16]([H:17])([H:18])[C@:19]2([C:32]([C:29]([C:28]([N:20]2[C:21]([H:26])([H:27])[C:22]([H:23])([H:24])[H:25])([H:35])[H:36])([H:30])[H:31])([H:33])[H:34])[H:37])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47])[H:4... | [
5.214900970458984,
2.2563159465789795,
1.8170239925384521,
4.999841213226318,
2.2677810192108154,
0.23693600296974182,
3.912022113800049,
1.5379149913787842,
-0.12076699733734131,
3.964108943939209,
0.056970998644828796,
-0.1489419937133789,
5.1339311599731445,
-0.7715479731559753,
-0.16... | [
-660230.625
] | [
162.76522827148438,
-140.6399688720703,
-142.47039794921875,
-130.1668701171875,
119.42082977294922,
95.20216369628906,
-78.8996810913086,
-137.06753540039062,
-9.575730323791504,
-36.858463287353516,
8.732809066772461,
-39.43360900878906,
-49.650936126708984,
183.86912536621094,
29.7402... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
8.098933219909668,
0.316101998090744,
-0.5829759836196899,
7.228616237640381,
1.2992810010910034,
0.18755200505256653,
7.385395050048828,
1.176406979560852,
1.2645490169525146,
7.443725109100342,
2.329519033432007,
-0.10518500208854675,
5.845742225646973,
1.1119829416275024,
-0.102707996... | [
-660659.25
] | [
-8.33560562133789,
3.5294220447540283,
3.228830575942993,
12.347463607788086,
-2.1510496139526367,
4.613409519195557,
-0.510819673538208,
2.6299755573272705,
-4.163247108459473,
-1.1818307638168335,
-2.7137110233306885,
1.6132099628448486,
-6.5102715492248535,
0.608397364616394,
-3.96209... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C:27]([H:28])([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:3... | [
-4.9018330574035645,
-0.07195799797773361,
0.44170400500297546,
-3.55387806892395,
0.5817829966545105,
0.4005120098590851,
-2.789361000061035,
0.6844580173492432,
1.5570679903030396,
-1.538362979888916,
1.260638952255249,
1.51453697681427,
-1.0240700244903564,
1.7455120086669922,
0.31752... | [
-660660.5
] | [
0.15350809693336487,
0.6504797339439392,
0.8750090599060059,
0.6150711178779602,
0.49378061294555664,
0.17546357214450836,
-0.10792750120162964,
2.4159586429595947,
-1.705361247062683,
-1.207449197769165,
2.323768138885498,
-2.9757230281829834,
-6.988536834716797,
-4.727414131164551,
0.6... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:13])([H:14])[C:15]([H:43])([H:44])[N:16]([H:42])[C:17](=[O:18])[C:19]([H:40])([H:41])[N:20]2[C:21]([C:22]([C:25]([C:31]([C:32]2([H:33])[H:34])([H:35])[H:36])([H:37])[C:26](=[O:27])[N:28]([H:29])[H:30])([H:23])[H:24])([H:38])[H:39])[H:45])[H:46])[O:3][C:1]([H:2])([H:47... | [
0.44391798973083496,
4.754414081573486,
-0.7167590260505676,
-0.27951499819755554,
5.51843786239624,
-0.4362330138683319,
0.4472529888153076,
3.8262429237365723,
0.33941200375556946,
1.2919199466705322,
2.757488965988159,
0.2638320028781891,
2.1332108974456787,
2.47692608833313,
-0.80675... | [
-660657.4375
] | [
-0.02643313631415367,
3.4631524085998535,
-4.114261627197266,
1.391036868095398,
-0.6241201162338257,
-1.5428693294525146,
1.0728644132614136,
-5.941707134246826,
5.46640157699585,
0.6704050898551941,
-3.2625553607940674,
3.2188329696655273,
-4.5164055824279785,
6.875035762786865,
-1.553... |
[H+:42].[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:20](=[O:21])[N:19]([H:33])[C:18]([H:34])([H:35])[C:16]([H:17])([H:36])[N:14]([H:15])/[C:13](=[C:37](/[H:38])\[C:39]([H:40])([H:41])[N:8]([C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[C:9]([H:10])([H:45])[C-:11]([H:12])[H:44])/[... | [
-0.7232580184936523,
4.650568962097168,
0.8932380080223083,
-0.6754570007324219,
3.165623903274536,
1.1733829975128174,
-1.4115560054779053,
2.7476320266723633,
0.532604992389679,
-1.015570044517517,
3.008578062057495,
2.206825017929077,
0.46232399344444275,
2.360158920288086,
0.86395597... | [
-660160
] | [
191.9950714111328,
-100.30301666259766,
-78.955078125,
-70.84033966064453,
-13.994915008544922,
19.199356079101562,
-25.13741111755371,
-12.419488906860352,
-4.493671417236328,
19.453914642333984,
-12.601941108703613,
-4.601436138153076,
-53.239891052246094,
109.35986328125,
445.34756469... |
[H+:38].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:13])([H:14])[C:15]([H:43])([H:44])[N:16]([H:42])[C:17](=[O:18])[C:19]([H:40])([H:41])[N:20]2[C-:21]([C:22]([C@:25]([C:31]([C:32]2([H:33])[H:34])([H:35])[H:36])([H:37])[C:26](=[O:27])[N:28]([H:29])[H:30])([H:23])[H:24])[H:39])[H:45])[H:46])[O:3][C:1]([H:2])([H:... | [
-4.059260845184326,
-1.6923259496688843,
0.17818500101566315,
-4.534241199493408,
-2.413983106613159,
0.6766189932823181,
-3.494196891784668,
-0.6358810067176819,
0.9920210242271423,
-2.7917490005493164,
0.2357809990644455,
0.549248993396759,
-2.3094499111175537,
0.9457280039787292,
1.40... | [
-660199.25
] | [
126.35929107666016,
12.11447811126709,
-78.89740753173828,
-45.6715202331543,
-47.31499099731445,
66.79389953613281,
-173.2137451171875,
-223.55380249023438,
58.324546813964844,
11.386466026306152,
1.909699559211731,
-260.202392578125,
100.0237045288086,
180.39337158203125,
320.472686767... |
[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C:19]2([C:35]([C:34]([N:22]([C:21]([C:20]2([H:42])[H:43])([H:40])[H:41])[C:23](=[O:24])[N:25]([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])([H:38])[H:39])([H:36])[H:37... | [
-0.8422690033912659,
-2.846803903579712,
1.1190739870071411,
-0.5205619931221008,
-3.870013952255249,
1.3053590059280396,
-0.07373499870300293,
-2.342068910598755,
0.5264760255813599,
-0.9773510098457336,
-2.3337810039520264,
2.0758659839630127,
-2.059562921524048,
-2.960186004638672,
0.... | [
-660651.8125
] | [
6.434177398681641,
1.7008800506591797,
2.152472734451294,
0.42668330669403076,
1.802230954170227,
0.3988153338432312,
-1.5872273445129395,
0.2232106477022171,
1.0164371728897095,
-0.5114291906356812,
-0.34763410687446594,
-0.24819116294384003,
-8.264931678771973,
-0.16255590319633484,
-3... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
-6.9742608070373535,
-3.143320083618164,
-0.4004479944705963,
-6.728911876678467,
-4.084671974182129,
-0.8863270282745361,
-5.758217811584473,
-2.2273221015930176,
-0.3629690110683441,
-6.096764087677002,
-0.8949180245399475,
0.321478009223938,
-5.030523777008057,
0.0808510035276413,
0.4... | [
-660656.5625
] | [
5.3266119956970215,
1.7997870445251465,
-0.6698287725448608,
-1.6776829957962036,
-2.3592159748077393,
-0.5158677101135254,
-3.8948090076446533,
4.5333404541015625,
3.0869174003601074,
2.347501039505005,
-5.6983513832092285,
-2.7271060943603516,
1.2622637748718262,
1.890546202659607,
0.8... |
[H:20][c:17]1[c:18]([c:13]([c:14]([c:15]([c:16]1[C:21](=[O:22])[O:23][C:24]([H:29])([H:30])[C:25]([H:26])([H:27])[H:28])[H:31])[H:32])[N:12]([H:33])[C:10](=[O:11])[N:9]2[C:34]([C:35]([N:5]([C:6]([C:8]2([H:40])[H:41])([H:7])[H:42])[C:4]([H:43])([H:44])[C:3]([H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:36])[H:37])([H:38... | [
4.255260944366455,
4.5633368492126465,
-0.28842899203300476,
3.81524395942688,
5.233195781707764,
-1.0232789516448975,
3.635807991027832,
3.1758530139923096,
-0.3906959891319275,
4.255454063415527,
2.222179889678955,
0.6415799856185913,
3.7651429176330566,
0.8594599962234497,
0.648118019... | [
-660656.25
] | [
-3.364414930343628,
-4.189722537994385,
-1.8179965019226074,
0.5249689221382141,
2.888029098510742,
-0.5518775582313538,
4.240697383880615,
-1.7639561891555786,
5.135181427001953,
-3.301138401031494,
3.4285690784454346,
-4.535434722900391,
-0.14096921682357788,
-1.667397141456604,
0.4049... |
[H:25][c:22]1[c:23]([c:18]([c:19]([c:20]([c:21]1[C:26]([H:27])([H:28])[H:29])[H:30])[H:31])[N:17]([H:32])[C:15](=[O:16])[C:14]([H:33])([H:34])[C:13]([H:35])([H:36])[N:12]2[C:37]([C:38]([N:8]([C:9]([C:11]2([H:43])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:39])[H:40])([H:41... | [
-4.872848987579346,
-3.486799955368042,
-0.4525820016860962,
-4.527633190155029,
-2.6677660942077637,
0.7130169868469238,
-4.283646106719971,
-3.205648899078369,
1.5438270568847656,
-5.508115768432617,
-2.0818870067596436,
0.9135289788246155,
-3.5264511108398438,
-1.980618953704834,
0.41... | [
-660303.8125
] | [
75.28680419921875,
-92.29568481445312,
-17.14652442932129,
-207.30528259277344,
-65.41425323486328,
13.977141380310059,
5.100294589996338,
-44.86431121826172,
55.05420684814453,
39.35022735595703,
-11.33568286895752,
5.624239921569824,
167.23187255859375,
171.47280883789062,
-40.39710998... |
[H:23]/[C-:10]=[C:9](/[C:14]([H:15])([H:16])[C:13]([H:17])([H:18])[C:12]([H:19])([H:20])[C+:11]([H:21])[H:22])\[C:8]([H:24])([H:25])[C:5]([H:6])([H:7])[N:3]([H:4])[C:2](=[O:1])[C:26]([H:47])([H:48])[N:27]1[C:28](=[O:29])[C:30]2([C:41]([C:38]([C:36]([C:35]2([H:45])[H:46])([H:37])[H:44])([H:39])[H:40])([H:42])[H:43])[N:3... | [
-0.26165100932121277,
-3.3710858821868896,
0.09305600076913834,
-0.24029099941253662,
-2.191520929336548,
0.22435399889945984,
-1.067518949508667,
-1.251613974571228,
-0.42938199639320374,
-1.2063109874725342,
-0.3972660005092621,
-0.15916000306606293,
-2.1567800045013428,
-1.9551310539245... | [
-660240.9375
] | [
1.0002933740615845,
-39.65271759033203,
-18.368215560913086,
-60.86096954345703,
77.57543182373047,
11.572261810302734,
-11.744668960571289,
-242.06546020507812,
-99.88179016113281,
-21.05429458618164,
136.4488983154297,
47.42094802856445,
-41.504669189453125,
82.7266845703125,
180.35906... |
[H:14][c:13]1[c:12]([c:11]([c:10]([c:9]([c:8]1[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])[H:45])[H:44])[N:16]([H:43])[C:17](=[O:18])[N:19]([H:20])[C:21]([H:22])([H:23])[C:24]([H:41])([H:42])[N:25]2[C:30]([C:29]([C:28]([C:27]([C:26]2([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])([H:31... | [
6.415681838989258,
2.215890884399414,
0.7715370059013367,
5.8159990310668945,
1.8415080308914185,
-0.5765249729156494,
5.6568098068237305,
2.7262399196624756,
-1.1969150304794312,
6.470172882080078,
1.1333080530166626,
-1.0960500240325928,
4.52395486831665,
1.255115032196045,
-0.43027201... | [
-660659.3125
] | [
-6.5210113525390625,
-4.223869800567627,
-5.666310787200928,
13.643775939941406,
2.038261651992798,
0.5810452103614807,
0.2660875618457794,
-3.2580337524414062,
1.0523711442947388,
-2.948094606399536,
3.927490234375,
0.25238895416259766,
-7.9411163330078125,
-0.5744994878768921,
1.205898... |
[H:33][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:34])[H:35])[C:24]([H:36])([H:37])[N:17]2[C:18]([C:19]([C:14]([C:15]([C:16]2([H:38])[H:39])([H:40])[H:41])([H:42])[N:12]([H:13])[C:10](=[O:11])[N:9]([H:43])[C@:8]([H:48])([C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[C:44]([H:45])([H:46])[H:47])([H:20])[H:21])([H:22])[H:2... | [
-5.030877113342285,
-2.3788740634918213,
0.28867098689079285,
-4.573276042938232,
-3.0390939712524414,
0.9958959817886353,
-4.375453948974609,
-2.4771339893341064,
-0.7482849955558777,
-6.092607021331787,
-2.562774896621704,
-0.0017999999690800905,
-4.813467979431152,
-1.2252830266952515,
... | [
-660224.375
] | [
-25.59270477294922,
-253.59544372558594,
-169.37327575683594,
-4.253745079040527,
-12.478436470031738,
14.884954452514648,
-35.90285873413086,
-39.1593132019043,
33.381561279296875,
11.314037322998047,
-15.334949493408203,
9.847185134887695,
89.50936126708984,
340.8737487792969,
156.4613... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:40])([H:41])[C:13](=[O:14])[N:15]([H:16])[N:17]([H:39])[C:18](=[O:19])[N:20]([H:21])[C:22]2([C:27]([C:26]([C:25]([C:24]([C:23]2([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])[H:38])[H:42])[H:43])[O:3][C:2]([H:44])([H:45])[C:1]([H:46])([H:47... | [
4.037515163421631,
3.677428960800171,
0.7930589914321899,
2.641063928604126,
3.417495012283325,
0.5630689859390259,
2.331624984741211,
2.7095611095428467,
-0.5762389898300171,
2.3625409603118896,
1.2352039813995361,
-0.4914909899234772,
2.7770578861236572,
0.38366401195526123,
0.49394199... | [
-660240.4375
] | [
64.78419494628906,
-116.19676971435547,
-74.7454833984375,
-115.52694702148438,
10.311606407165527,
45.70662307739258,
8.810100555419922,
-111.58287048339844,
-18.929536819458008,
-15.151276588439941,
10.354156494140625,
-62.26458740234375,
10.407506942749023,
222.96310424804688,
110.187... |
[H:25][c:22]1[c:23]([c:18]([c:19]([c:20]([c:21]1[C:26]([H:27])([H:28])[H:29])[H:30])[H:31])[N:17]([H:32])[C:15](=[O:16])[C:14]([H:33])([H:34])[C:13]([H:35])([H:36])[N:12]2[C:37]([C:38]([N:8]([C:9]([C:11]2([H:43])[H:44])([H:10])[H:45])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:46])([H:47])[H:48])([H:39])[H:40])([H:41... | [
4.539176940917969,
3.8281819820404053,
0.07129599899053574,
4.752580165863037,
2.641930103302002,
-0.9762340188026428,
5.728302955627441,
2.249073028564453,
-0.8786939978599548,
4.526761054992676,
2.9413270950317383,
-2.0352818965911865,
3.5885510444641113,
1.5196019411087036,
-0.9104719... | [
-660032.4375
] | [
57.115325927734375,
-81.41372680664062,
-65.69451141357422,
-94.60636901855469,
3.846086025238037,
-13.270857810974121,
16.749258041381836,
-23.089067459106445,
3.168325185775757,
13.18696403503418,
1.2289564609527588,
25.378530502319336,
95.68787384033203,
44.05812454223633,
54.92564392... |
[H:11][C:8]1=[C:9]([C:4](=[O+:3][C:1]([H:2])([H:47])[H:48])[C:5](=[C:6]([C:7]1=[N:12][C:13](=[C:15]([H:16])[H:44])[O-:14])[H:45])[H:46])[H:10].[H:36][C-:27]([C:28]([H:29])([H:30])[H:31])[C:32]([H:33])([H:34])[H:35].[H:42][C:41](=[C:17]([H:40])[N:18]([H:39])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:38])[C+:25]([H:2... | [
-6.82266902923584,
-1.8256030082702637,
-0.8338509798049927,
-7.52951717376709,
-2.5251429080963135,
-0.6882650256156921,
-5.78475284576416,
-1.8704349994659424,
0.10116399824619293,
-4.761287212371826,
-1.2266119718551636,
0.07018599659204483,
-4.471240043640137,
-0.4555310010910034,
-1... | [
-660108.8125
] | [
138.65972900390625,
-70.40894317626953,
-81.29908752441406,
-53.85181427001953,
-53.29065704345703,
33.13353729248047,
-209.21473693847656,
-140.55101013183594,
39.99188232421875,
31.935808181762695,
65.638427734375,
-105.4487075805664,
192.7056884765625,
24.985652923583984,
183.88671875... |
[H:13][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[H:12])[O:5][C:1]([H:2])([H:3])[H:4])[H:48])[C:15]([H:46])([H:47])[N:16]([H:45])[C:17](=[O:18])[C:19]2([C:35]([C:34]([N:22]([C:21]([C:20]2([H:42])[H:43])([H:40])[H:41])[C:23](=[O:24])[N:25]([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])([H:38])[H:39])([H:36])[H:37... | [
1.0333189964294434,
2.9600679874420166,
1.102707028388977,
0.29368001222610474,
2.347111940383911,
0.6662099957466125,
1.4545409679412842,
2.715261936187744,
1.9837640523910522,
0.7227969765663147,
3.968040943145752,
1.0477420091629028,
2.0877249240875244,
2.7686550617218018,
-0.04765800... | [
-660297.375
] | [
17.100858688354492,
2.3640363216400146,
-123.89064025878906,
-32.37515640258789,
-19.0468692779541,
16.121273040771484,
29.904592514038086,
-25.041057586669922,
66.96221923828125,
-2.1276652812957764,
24.311161041259766,
-1.3593575954437256,
-167.3925323486328,
166.2073974609375,
94.7052... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C:27]([H:28])([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:3... | [
-6.338206768035889,
-2.7498340606689453,
0.4153819978237152,
-5.221589088439941,
-1.681143045425415,
0.09030800312757492,
-5.602198123931885,
-0.3415830135345459,
-0.4282059967517853,
-4.764048099517822,
0.5187919735908508,
-0.6511150002479553,
-3.449084997177124,
0.14193999767303467,
-0... | [
-660249.4375
] | [
169.51133728027344,
-96.06680297851562,
-102.68379211425781,
-282.1160888671875,
33.698246002197266,
-18.408395767211914,
-249.2862548828125,
-207.00726318359375,
43.80103302001953,
97.33981323242188,
71.74391174316406,
-32.92852783203125,
35.95002746582031,
29.048145294189453,
59.568973... |
[H:46][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[H:45])[C:12]([H:43])([H:44])[N:13]([H:42])[C:14](=[O:15])[C:16]2([C:32]([C:31]([N:19]([C:18]([C:17]2([H:39])[H:40])([H:37])[H:38])[C:20](=[O:21])[N:22]([C:23]([H:24])([H:25])[H:26])[C:27]([H:28])([H:29])[H:30])([H:35])[H:36])([H:33])[H:34])[H:41])[O:5][C:1]([H:2])([H:3])[H:4... | [
-1.454906940460205,
-1.81386399269104,
-1.8748639822006226,
-0.940322995185852,
-2.5935990810394287,
-1.3015509843826294,
-0.5581480264663696,
-1.347743034362793,
-2.63735294342041,
-2.2460389137268066,
-2.280924081802368,
-2.5992469787597656,
-1.9378939867019653,
-0.8755850195884705,
-1... | [
-660205.875
] | [
151.1651611328125,
-254.31704711914062,
-242.04505920410156,
-1.5402593612670898,
-4.842934608459473,
10.385149002075195,
-44.34111785888672,
-37.658050537109375,
36.38896179199219,
33.45074462890625,
-12.686301231384277,
11.687894821166992,
-210.98133850097656,
313.852294921875,
250.954... |
[H:24][C:20]1=[C:21]([O:22][C:18](=[C:19]1[H:25])[C:16](=[O:17])[N:15]2[C:26]([C:27]([N:12]([C:13]([C:14]2([H:32])[H:33])([H:34])[H:35])[C:11]([H:36])([H:37])[C:9](=[O:10])[N:8]3[C:38]([C@:3]([C:4]([C:5]([C:7]3([H:41])[H:42])([H:6])[H:43])([H:44])[H:45])([H:46])[C:1]([H:2])([H:47])[H:48])([H:39])[H:40])([H:28])[H:29])(... | [
-5.333063125610352,
-2.384876012802124,
0.4143950045108795,
-6.051506042480469,
-2.7248880863189697,
-0.32769399881362915,
-4.359702110290527,
-1.3879820108413696,
-0.20394499599933624,
-3.597872018814087,
-2.005218982696533,
-1.3790570497512817,
-2.5826001167297363,
-1.0110019445419312,
... | [
-660630.1875
] | [
2.9461653232574463,
6.361355781555176,
-2.520944118499756,
-2.178114891052246,
-1.8180794715881348,
-0.9678932428359985,
3.255216360092163,
-8.212703704833984,
2.9337260723114014,
-3.6760499477386475,
9.195751190185547,
-2.4381535053253174,
3.123800039291382,
-6.309975624084473,
4.678618... |
[H:28][c:16]1[c:17]([c:18]2[c:19]([c:20]([c:15]1[C:14]([H:29])([H:30])[N:13]3[C:31]([C:32]([N:9]([C:10]([C:12]3([H:37])[H:38])([H:11])[H:39])[C:7](=[O:8])[N:6]([C:5]([H:47])([H:48])[C:1]([H:2])([H:3])[H:4])[C:40]([H:45])([H:46])[C:41]([H:42])([H:43])[H:44])([H:33])[H:34])([H:35])[H:36])[H:21])[O:22][C:23]([O:24]2)([H:2... | [
-3.900413990020752,
-3.095392942428589,
-0.36267799139022827,
-4.582212924957275,
-3.488629102706909,
0.3867189884185791,
-3.954888105392456,
-3.733901023864746,
-1.240705966949463,
-2.891772985458374,
-3.1454169750213623,
0.040164001286029816,
-4.278675079345703,
-1.6654410362243652,
-0... | [
-660622.9375
] | [
-1.9127814769744873,
6.093091011047363,
-1.765204906463623,
-0.9815372824668884,
-2.116190195083618,
1.6106899976730347,
-0.41748490929603577,
-2.9387753009796143,
-1.4033563137054443,
2.024355411529541,
-0.34856024384498596,
0.7239579558372498,
2.8828494548797607,
-6.912883758544922,
-3... |
[H:45][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:46])([H:47])[H:48])[H:8])[C:9]([H:10])([H:11])[H:12])[N:13]([H:43])[C:14](=[O:15])[C:16]([H:17])([H:18])[C:19]([H:41])([H:42])[C:20](=[O:21])[N:22]([H:40])[N:23]([H:39])[C:24](=[O:25])[C:26]([C:27]([H:28])([H:29])[H:30])([C:31]([H:32])([H:33])[H:34])[C:35]([H:36])([H:3... | [
-4.7105278968811035,
-2.907819986343384,
0.3432120084762573,
-3.850269079208374,
-1.687870979309082,
0.20972199738025665,
-2.6012790203094482,
-1.6157009601593018,
0.8080509901046753,
-1.807358980178833,
-0.493012011051178,
0.665490984916687,
-2.2586910724639893,
0.587119996547699,
-0.08... | [
-660663.75
] | [
0.4485534131526947,
0.035822466015815735,
-1.5615448951721191,
0.16744978725910187,
0.2269946038722992,
0.8012758493423462,
-3.4220364093780518,
1.5142483711242676,
-2.6806681156158447,
3.2350242137908936,
2.1234865188598633,
0.29461249709129333,
-5.719723701477051,
-8.659979820251465,
3... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.