smiles
stringlengths
10
765
coords
listlengths
6
330
energy
listlengths
1
1
forces
listlengths
6
330
[H:34][c:19]1[c:20]([c:22]([c:24]([c:23]([c:21]1[H:36])[H:38])[C:28]([H:40])([H:41])[C:29]([H:42])([H:43])[N:26]([H:39])[C:9](=[O:1])[C:10]2=[N:5][N:25]3[C:18](=[C:16]([C:11](=[N:6][C:12]3=[N:7]2)[C:17]4=[C:15]([C:14](=[C:13]([S:8]4)[H:30])[H:31])[H:32])[H:33])[C:27]([F:2])([F:3])[F:4])[H:37])[H:35]
[ 3.6231539249420166, -0.5566269755363464, -1.6476069688796997, -0.8531320095062256, -3.08988094329834, -2.4110140800476074, 0.12382599711418152, -4.43153715133667, -1.0006040334701538, -2.0680909156799316, -4.4272141456604, -1.078197956085205, 1.2906769514083862, -1.6491680145263672, -0.5...
[ -1116497.875 ]
[ -6.709256649017334, -10.999137878417969, 2.609654188156128, -11.527009010314941, -12.610629081726074, 35.2725715637207, -11.752589225769043, 4.8564839363098145, -1.5935324430465698, 30.675765991210938, 30.43981170654297, -5.07008695602417, -8.607722282409668, -12.035042762756348, -12.122...
[H:34][c:19]1[c:20]([c:22]([c:24]([c:23]([c:21]1[H:36])[H:38])[C:28]([H:40])([H:41])[C:29]([H:42])([H:43])[N:26]([H:39])[C:9](=[O:1])[C:10]2=[N:5][N:25]3[C:18](=[C:16]([C:11](=[N:6][C:12]3=[N:7]2)[C:17]4=[C:15]([C:14](=[C:13]([S:8]4)[H:30])[H:31])[H:32])[H:33])[C:27]([F:2])([F:3])[F:4])[H:37])[H:35]
[ -0.08231599628925323, -0.8392699956893921, -3.147113084793091, 1.0943059921264648, 1.7113679647445679, 4.154715061187744, 2.42691707611084, 0.7718240022659302, 2.618774890899658, 1.0896209478378296, 2.419590950012207, 1.9889429807662964, 0.7928760051727295, -0.061501000076532364, 0.17964...
[ -1116493.875 ]
[ -1.6325910091400146, -5.254477500915527, 21.437227249145508, 11.939743041992188, 2.6708614826202393, -42.99068832397461, -25.746360778808594, 21.819278717041016, 12.0450439453125, 6.314141273498535, -21.194536209106445, 35.65223693847656, 15.458258628845215, 3.4637629985809326, -3.119821...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ 0.23021200299263, 4.155384063720703, 1.967663049697876, 0.31721898913383484, 0.3956960141658783, -0.7546529769897461, 0.9968910217285156, 2.2516698837280273, 1.6182880401611328, 1.0526020526885986, 1.2377890348434448, 2.4790570735931396, 0.6383609771728516, 1.3545299768447876, 3.91301298...
[ -809931.375 ]
[ -0.017922498285770416, -0.019574347883462906, 8.024897575378418, -16.76748275756836, 9.148564338684082, -25.79014015197754, 3.2964768409729004, 0.43124398589134216, 8.777365684509277, 7.970160484313965, 12.408019065856934, -7.513396263122559, -3.0051016807556152, -17.631290435791016, 15....
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -0.898061990737915, 2.436647891998291, 4.713397979736328, -0.004786999896168709, -0.02790199965238571, -0.5117610096931458, 0.5140470266342163, 1.492864966392517, 3.5850930213928223, 1.4924219846725464, 2.059770107269287, 2.888611078262329, 1.6255069971084595, 3.540286064147949, 2.885689...
[ -809911.5 ]
[ -9.323613166809082, 7.405760765075684, 7.268677234649658, -37.61651611328125, -0.8474469780921936, -34.71477127075195, 13.497149467468262, -38.18656539916992, -7.615801811218262, -24.720430374145508, 9.884346008300781, 14.329453468322754, -54.08127975463867, 30.571643829345703, -9.943465...
[H:20][C:3](=[C:4]([C:5]([H:21])([H:22])[H:23])[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29])[...
[ -0.265872985124588, 4.346802234649658, 1.3122570514678955, 0.05135300010442734, 0.40453699231147766, -0.8550260066986084, 0.6094419956207275, 2.575498104095459, 0.701636016368866, 1.9119750261306763, 2.2418971061706543, 0.8050060272216797, 2.8831400871276855, 3.2727949619293213, 0.958638...
[ -809867.9375 ]
[ -0.6814688444137573, 15.433673858642578, -7.391751289367676, -25.447866439819336, -48.04991149902344, -6.845320224761963, -0.40224945545196533, -24.65728759765625, -10.014008522033691, -73.88457489013672, 3.6236746311187744, 41.885284423828125, 29.404930114746094, 41.88193130493164, -32....
[H:34][c:19]1[c:20]([c:22]([c:24]([c:23]([c:21]1[H:36])[H:38])[C:28]([H:40])([H:41])[C:29]([H:42])([H:43])[N:26]([H:39])[C:9](=[O:1])[C:10]2=[N:5][N:25]3[C:18](=[C:16]([C:11](=[N:6][C:12]3=[N:7]2)[C:17]4=[C:15]([C:14](=[C:13]([S:8]4)[H:30])[H:31])[H:32])[H:33])[C:27]([F:2])([F:3])[F:4])[H:37])[H:35]
[ 0.6327829957008362, -0.866536021232605, 4.127421855926514, 1.9514110088348389, 0.9779260158538818, -1.5471299886703491, 1.0445610284805298, 0.33908799290657043, -3.5183820724487305, 1.84763503074646, -1.2805540561676025, -1.9516630172729492, 0.6409599781036377, -0.07600799947977066, 0.75...
[ -1116425.5 ]
[ 13.451086044311523, 14.855890274047852, -66.27897644042969, 17.178287506103516, -22.593374252319336, -20.37870979309082, 41.15156936645508, -27.656780242919922, 58.85258102416992, -9.4346284866333, 72.05103302001953, -22.98929214477539, 134.44383239746094, -29.67792320251465, -83.1473617...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -1.8798290491104126, 0.811178982257843, 6.382742881774902, -0.5992709994316101, -0.04921400174498558, -0.5353519916534424, -0.9413809776306152, 0.4115850031375885, 4.603825092315674, -1.386667013168335, 0.6337770223617554, 3.371777057647705, -2.6491830348968506, 1.4275970458984375, 3.126...
[ -809942.4375 ]
[ -6.242063522338867, 6.693509101867676, 11.84255599975586, -0.8316530585289001, -14.418764114379883, -20.271671295166016, -1.2837212085723877, -1.7563183307647705, -11.694818496704102, -17.256412506103516, 7.793422222137451, 26.511381149291992, 1.9450263977050781, -11.595626831054688, -1....
[H:20][C:3](=[C:4]([C:5]([H:21])([H:22])[H:23])[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29])[...
[ 3.1956939697265625, 1.7552080154418945, -2.889070987701416, -0.3841089904308319, -0.7381110191345215, 0.4489530026912689, 1.22890305519104, 1.1824779510498047, -3.1168789863586426, 0.19576199352741241, 1.9475979804992676, -2.842310905456543, 0.34991100430488586, 3.2635130882263184, -2.20...
[ -809899.5 ]
[ 13.914356231689453, 0.14181114733219147, -0.8663715124130249, -7.110069274902344, 13.676957130432129, -4.858642101287842, 7.475430011749268, -17.78358268737793, -26.514265060424805, -15.70478630065918, 1.3557243347167969, 18.338987350463867, -7.292558670043945, 34.06385040283203, -4.7909...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -0.2442460060119629, 0.8762099742889404, 4.2909040451049805, 0.11047299951314926, 0.039496999233961105, 0.03900500014424324, 0.6319199800491333, 1.5077250003814697, 2.5057790279388428, 0.11550399661064148, 2.477170944213867, 1.7181990146636963, -1.2176560163497925, 3.116581916809082, 2.0...
[ -809897.6875 ]
[ 3.7167437076568604, 8.807071685791016, 1.9450868368148804, -3.853914737701416, -27.20913314819336, -24.025766372680664, 13.408731460571289, 35.525291442871094, -17.069543838500977, -15.415218353271484, -17.092384338378906, 19.58429718017578, 5.875005722045898, -9.110554695129395, -12.420...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -3.2776079177856445, 1.8690739870071411, 4.949005126953125, -0.16663099825382233, -0.42811501026153564, -0.6703259944915771, -1.731307029724121, 1.692033052444458, 3.4443230628967285, -0.5105050206184387, 1.3097729682922363, 3.686152935028076, -0.06790000200271606, 0.8219900131225586, 5....
[ -809897.4375 ]
[ 17.620222091674805, -3.609827756881714, -19.31369400024414, 11.459129333496094, -7.690527439117432, -10.871891975402832, -37.846107482910156, 11.17297077178955, 22.519636154174805, 13.115253448486328, -23.28997039794922, 20.192855834960938, 21.611431121826172, 65.5978775024414, 10.015174...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -0.17870600521564484, 3.426038980484009, 3.5180790424346924, -0.09681899845600128, -1.029790997505188, -0.22165000438690186, 1.1770349740982056, 2.066904067993164, 2.585777997970581, 1.9701999425888062, 2.426295042037964, 1.5772709846496582, 2.0343570709228516, 3.8758630752563477, 1.1377...
[ -809892.1875 ]
[ 12.730937957763672, -13.975677490234375, -3.438340187072754, 14.281304359436035, -9.041543960571289, 13.030915260314941, 0.7747870087623596, -1.7113958597183228, 1.9906638860702515, -2.893325090408325, 9.982967376708984, 22.57168197631836, -23.01333236694336, -37.795841217041016, -20.362...
[H:34][c:19]1[c:20]([c:22]([c:24]([c:23]([c:21]1[H:36])[H:38])[C:28]([H:40])([H:41])[C:29]([H:42])([H:43])[N:26]([H:39])[C:9](=[O:1])[C:10]2=[N:5][N:25]3[C:18](=[C:16]([C:11](=[N:6][C:12]3=[N:7]2)[C:17]4=[C:15]([C:14](=[C:13]([S:8]4)[H:30])[H:31])[H:32])[H:33])[C:27]([F:2])([F:3])[F:4])[H:37])[H:35]
[ -0.07965400069952011, -0.7431280016899109, -3.178471088409424, 2.018537998199463, 4.4415059089660645, -1.734963059425354, 4.113016128540039, 4.602121829986572, -1.269057035446167, 3.4976139068603516, 3.0696299076080322, -2.671880006790161, 1.5075500011444092, 1.1470420360565186, -1.59423...
[ -1116498.5 ]
[ 9.831056594848633, 2.192568778991699, 17.807743072509766, 4.580496788024902, -13.795561790466309, -4.890840530395508, -10.998937606811523, -15.5818510055542, 5.549133777618408, -16.22224235534668, 11.427708625793457, 22.887540817260742, -3.084991693496704, 27.70808982849121, -23.52959060...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ 0.34150299429893494, 2.8372790813446045, 4.080581188201904, -0.05696500092744827, -0.9974880218505859, -0.7061169743537903, 1.654147982597351, 1.9798870086669922, 2.757172107696533, 1.7689759731292725, 2.338085889816284, 1.4889750480651855, 1.1345640420913696, 3.557598114013672, 0.972859...
[ -809930.3125 ]
[ -4.62877082824707, 6.24678897857666, 12.406332015991211, -4.248448371887207, 5.168524265289307, -16.460329055786133, 1.1303044557571411, -10.743968963623047, -1.1708701848983765, 0.3856479823589325, -20.36481285095215, -1.4253699779510498, -9.137911796569824, 13.37767505645752, -23.38588...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ 3.8975319862365723, -3.5526390075683594, 3.841766119003296, -0.6929540038108826, 0.1333869993686676, -0.621533989906311, 2.68662691116333, -2.0510599613189697, 3.0381689071655273, 1.8754570484161377, -2.154315948486328, 1.991652011871338, 1.7552340030670166, -3.4905219078063965, 1.268736...
[ -809940.3125 ]
[ -5.158232688903809, 2.309349775314331, -3.5263731479644775, -2.8514442443847656, 6.022919178009033, 2.052236318588257, 1.4966081380844116, 6.93582820892334, -9.584397315979004, -9.15480899810791, -18.09941864013672, -7.938329696655273, -8.802285194396973, 2.2655420303344727, 6.7343573570...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ 0.24830299615859985, -4.8023681640625, 4.016141891479492, 0.19262899458408356, 0.5168910026550293, -0.8072810173034668, -0.5731890201568604, -3.39424991607666, 2.56119704246521, -1.7881619930267334, -3.0405631065368652, 2.0543649196624756, -3.062983989715576, -3.4732799530029297, 2.73080...
[ -809891.5625 ]
[ -26.67588996887207, 23.549413681030273, -21.503524780273438, 19.899133682250977, 26.089126586914062, 4.910401821136475, -31.35239028930664, -1.636923909187317, -21.84747314453125, 25.49248504638672, -21.896516799926758, 62.20562744140625, 4.347378730773926, 47.896297454833984, 30.3672714...
[H:20][C:3](=[C:4]([C:5]([H:21])([H:22])[H:23])[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29])[...
[ -2.092510938644409, -5.1299052238464355, 2.792695999145508, -0.2765690088272095, 0.8429980278015137, -0.010820000432431698, -0.9903709888458252, -3.962662935256958, 1.5018889904022217, 0.30560800433158875, -3.8521790504455566, 1.4696110486984253, 1.2289890050888062, -4.927361965179443, 2...
[ -809897 ]
[ -5.281466484069824, -10.799551010131836, 2.3194386959075928, -16.64829444885254, 4.38367223739624, -29.05868148803711, -52.989463806152344, 27.214187622070312, -12.14430046081543, 39.307193756103516, -22.92880630493164, -21.538658142089844, -0.8861498236656189, 45.825843811035156, 48.997...
[H:34][c:19]1[c:20]([c:22]([c:24]([c:23]([c:21]1[H:36])[H:38])[C:28]([H:40])([H:41])[C:29]([H:42])([H:43])[N:26]([H:39])[C:9](=[O:1])[C:10]2=[N:5][N:25]3[C:18](=[C:16]([C:11](=[N:6][C:12]3=[N:7]2)[C:17]4=[C:15]([C:14](=[C:13]([S:8]4)[H:30])[H:31])[H:32])[H:33])[C:27]([F:2])([F:3])[F:4])[H:37])[H:35]
[ 2.6941189765930176, 0.5199949741363525, -2.640942096710205, -1.7259119749069214, 5.873489856719971, -1.3624769449234009, -1.3838920593261719, 4.443424224853516, -3.046299934387207, 0.30537301301956177, 5.090415954589844, -1.7463760375976562, 0.5760530233383179, 2.1883649826049805, -1.531...
[ -1116491.25 ]
[ -14.662728309631348, 4.293607711791992, 1.4060659408569336, 15.867605209350586, -28.191373825073242, -15.908748626708984, 11.256389617919922, 12.315357208251953, 39.707977294921875, -39.126075744628906, -8.706398963928223, -2.777855634689331, 12.803255081176758, -5.59669828414917, -19.99...
[H:20][C:3](=[C:4]([C:5]([H:21])([H:22])[H:23])[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29])[...
[ -3.6903910636901855, 4.107303142547607, -4.373632907867432, 0.326231986284256, -0.33990201354026794, 0.2548690140247345, -2.2500009536743164, 3.699522018432617, -2.9468460083007812, -2.3980469703674316, 2.7666850090026855, -2.0112850666046143, -3.353010892868042, 1.6401070356369019, -2.1...
[ -809934.375 ]
[ 1.1084082126617432, 2.435933828353882, -10.039316177368164, 6.936290740966797, -32.74820327758789, 6.8648271560668945, -0.49316874146461487, 5.1817545890808105, 11.735783576965332, 25.82947540283203, 3.595839738845825, -22.940162658691406, -25.52763557434082, -8.553150177001953, 7.403152...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -2.6559529304504395, -4.593955039978027, 2.4301021099090576, 0.07503300160169601, 1.2866699695587158, -0.16389399766921997, -1.08229398727417, -3.643623113632202, 1.4157309532165527, -0.028310999274253845, -3.1282639503479004, 2.020092010498047, 0.16100099682807922, -3.2982890605926514, ...
[ -809930.6875 ]
[ 5.208665370941162, -0.5726602673530579, -6.374660968780518, -2.6808438301086426, 2.863985538482666, 15.547677040100098, -9.174628257751465, -6.181439399719238, -3.8318514823913574, -13.153539657592773, 10.3510160446167, 10.552834510803223, 15.832901000976562, -2.1624584197998047, 11.7296...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ 0.9172210097312927, 1.1477309465408325, 4.4244771003723145, -0.4537320137023926, -0.39910799264907837, -0.834151029586792, 2.0567800998687744, 1.1949750185012817, 2.710660934448242, 2.4174580574035645, 0.06271400302648544, 2.117055892944336, 2.2314341068267822, -1.231266975402832, 2.8158...
[ -809933.6875 ]
[ -4.336531162261963, 17.701770782470703, 15.733403205871582, 16.19524574279785, 22.013032913208008, 1.4045480489730835, 5.06141996383667, -13.910459518432617, -9.031694412231445, -5.914353370666504, 3.829082489013672, 4.8632893562316895, -19.967918395996094, -15.72432804107666, 11.4465103...
[H:34][c:19]1[c:20]([c:22]([c:24]([c:23]([c:21]1[H:36])[H:38])[C:28]([H:40])([H:41])[C:29]([H:42])([H:43])[N:26]([H:39])[C:9](=[O:1])[C:10]2=[N:5][N:25]3[C:18](=[C:16]([C:11](=[N:6][C:12]3=[N:7]2)[C:17]4=[C:15]([C:14](=[C:13]([S:8]4)[H:30])[H:31])[H:32])[H:33])[C:27]([F:2])([F:3])[F:4])[H:37])[H:35]
[ 1.2614459991455078, -2.025299072265625, 0.6704490184783936, -0.3413499891757965, 3.548279047012329, 3.5051419734954834, -0.15447799861431122, 4.233941078186035, 1.376886010169983, -1.7905210256576538, 5.018355846405029, 2.5895299911499023, 0.12989099323749542, 1.3176109790802002, 1.56948...
[ -1116437.25 ]
[ -1.6181156635284424, 48.05281448364258, 32.575164794921875, -35.18486785888672, 18.011289596557617, -48.1484489440918, -10.800418853759766, -1.5997804403305054, 21.11547088623047, 12.079689979553223, -49.05399703979492, -4.941005706787109, 69.78304290771484, -55.50860595703125, -10.15505...
[H:34][c:19]1[c:20]([c:22]([c:24]([c:23]([c:21]1[H:36])[H:38])[C:28]([H:40])([H:41])[C:29]([H:42])([H:43])[N:26]([H:39])[C:9](=[O:1])[C:10]2=[N:5][N:25]3[C:18](=[C:16]([C:11](=[N:6][C:12]3=[N:7]2)[C:17]4=[C:15]([C:14](=[C:13]([S:8]4)[H:30])[H:31])[H:32])[H:33])[C:27]([F:2])([F:3])[F:4])[H:37])[H:35]
[ -2.2015180587768555, -0.9960880279541016, 0.9890260100364685, 2.8401899337768555, 1.6763099431991577, -1.8262499570846558, 2.7745978832244873, 2.6752541065216064, 0.10249699652194977, 4.742455005645752, 2.07974910736084, -0.7507680058479309, 0.9512540102005005, 0.593766987323761, 0.94672...
[ -1116445.5 ]
[ 5.6827545166015625, -8.658477783203125, -10.32703685760498, 0.6817249655723572, 15.068036079406738, -21.665306091308594, 18.69491195678711, -21.19809913635254, -15.012939453125, -55.17643737792969, -22.3181095123291, 4.520971298217773, -27.842458724975586, 9.279242515563965, -14.47479534...
[H:34][c:19]1[c:20]([c:22]([c:24]([c:23]([c:21]1[H:36])[H:38])[C:28]([H:40])([H:41])[C:29]([H:42])([H:43])[N:26]([H:39])[C:9](=[O:1])[C:10]2=[N:5][N:25]3[C:18](=[C:16]([C:11](=[N:6][C:12]3=[N:7]2)[C:17]4=[C:15]([C:14](=[C:13]([S:8]4)[H:30])[H:31])[H:32])[H:33])[C:27]([F:2])([F:3])[F:4])[H:37])[H:35]
[ 2.2769410610198975, 1.6811670064926147, -1.1679019927978516, 3.186367988586426, -5.341822147369385, 0.926584005355835, 2.6775290966033936, -4.106807231903076, -0.6675739884376526, 4.3949480056762695, -3.5338470935821533, 0.4861389994621277, 2.389190912246704, -0.9302639961242676, 0.47083...
[ -1116437 ]
[ 83.79023742675781, -50.779258728027344, -68.51490783691406, 4.3980607986450195, 36.722660064697266, 32.230690002441406, -7.692010879516602, 27.379776000976562, 19.348100662231445, -10.432522773742676, -4.719789505004883, 19.04869270324707, -19.926097869873047, 5.742217540740967, -53.5958...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -5.766034126281738, 2.5127789974212646, 0.6487590074539185, 0.5107809901237488, -0.8707839846611023, 0.24910099804401398, -3.7747299671173096, 2.2398550510406494, 0.44354701042175293, -3.2633841037750244, 0.9982680082321167, 0.4358069896697998, -4.076973915100098, -0.18388999998569489, 0...
[ -809895.875 ]
[ -21.47368049621582, 16.293212890625, 7.309680938720703, 26.31258773803711, 12.51291561126709, -5.339939594268799, 53.75961685180664, -17.277700424194336, -13.129222869873047, -34.093990325927734, -3.7459516525268555, 14.370039939880371, 21.95530128479004, -39.30635070800781, -49.91657257...
[H:20][C:3](=[C:4]([C:5]([H:21])([H:22])[H:23])[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29])[...
[ -1.7000880241394043, -4.857131004333496, 4.315244197845459, 0.31366899609565735, 0.4312500059604645, -0.2747800052165985, -2.241879940032959, -3.065896987915039, 3.389249086380005, -2.3903260231018066, -3.058358907699585, 2.0661869049072266, -2.3576900959014893, -4.349701881408691, 1.330...
[ -809935.9375 ]
[ -4.650432109832764, 4.284266948699951, 13.557185173034668, 5.497797012329102, 29.3035831451416, 5.229562282562256, -2.67289400100708, 1.9555469751358032, -5.3880767822265625, 16.75873374938965, 0.3358648419380188, 5.073746204376221, 19.23450469970703, 5.335465431213379, -30.3941535949707...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -2.181428909301758, -0.7173730134963989, -4.456489086151123, -0.030629999935626984, 0.036118000745773315, 1.0343550443649292, -1.9150259494781494, 0.8212969899177551, -3.103034019470215, -0.7813230156898499, 1.4746509790420532, -2.91969895362854, 0.47333401441574097, 1.2598340511322021, ...
[ -809943.0625 ]
[ -1.5475273132324219, -3.434831380844116, -4.034473896026611, -6.812923908233643, -5.747101783752441, -18.6036434173584, -2.881526231765747, -6.603179454803467, 3.7699670791625977, 9.45295524597168, -8.486625671386719, -9.775420188903809, -6.638060092926025, -1.4736802577972412, -9.182008...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ 0.318682998418808, 0.2505730092525482, -5.70072078704834, 0.20389500260353088, 0.013741999864578247, 0.8511620163917542, 1.354678988456726, -0.3340950012207031, -4.015129089355469, 0.8912010192871094, -1.0203789472579956, -2.9814419746398926, -0.4843519926071167, -1.5946520566940308, -3....
[ -809932.6875 ]
[ -9.523566246032715, -1.1709116697311401, -7.0034589767456055, -5.4097771644592285, -11.662812232971191, -1.7114042043685913, 18.034852981567383, 0.9484979510307312, -1.6003034114837646, -11.676100730895996, 6.701122283935547, -9.673299789428711, -12.609481811523438, 1.4457008838653564, -...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -2.1215169429779053, -6.658805847167969, 0.26415300369262695, 0.4868060052394867, 0.6495779752731323, 0.17173199355602264, -0.8637909889221191, -5.0490570068359375, -0.22103899717330933, -1.2947059869766235, -3.8491010665893555, -0.6251530051231384, -2.7739059925079346, -3.545428991317749,...
[ -809935.5 ]
[ 6.97303581237793, 6.196929931640625, -0.449147492647171, 2.825510263442993, 17.42106819152832, -0.69874507188797, 1.2483885288238525, 17.149158477783203, -1.3611221313476562, -6.28786563873291, 6.708888053894043, 6.746595859527588, -7.773683071136475, 5.276361465454102, -14.2774858474731...
[H:34][c:19]1[c:20]([c:22]([c:24]([c:23]([c:21]1[H:36])[H:38])[C:28]([H:40])([H:41])[C:29]([H:42])([H:43])[N:26]([H:39])[C:9](=[O:1])[C:10]2=[N:5][N:25]3[C:18](=[C:16]([C:11](=[N:6][C:12]3=[N:7]2)[C:17]4=[C:15]([C:14](=[C:13]([S:8]4)[H:30])[H:31])[H:32])[H:33])[C:27]([F:2])([F:3])[F:4])[H:37])[H:35]
[ -0.44535699486732483, -1.5849720239639282, -0.3324429988861084, 3.354295015335083, 1.998337984085083, 3.629978895187378, 2.5318078994750977, 3.7826199531555176, 2.612468957901001, 2.718151092529297, 3.7248549461364746, 4.825379848480225, 1.2377649545669556, 0.7096310257911682, 1.88876199...
[ -1116492.5 ]
[ 10.406871795654297, 36.70680236816406, 22.71524429321289, -11.963701248168945, 17.70382308959961, -1.3295342922210693, 11.758392333984375, -9.147557258605957, 17.4580020904541, -9.382187843322754, -18.050268173217773, -32.90114212036133, -12.122385025024414, 10.463811874389648, 7.4781169...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ 4.180058002471924, -1.9736460447311401, 5.111702919006348, 0.07296200096607208, 0.14273600280284882, -0.37153899669647217, 2.7524750232696533, -0.924767017364502, 4.018579959869385, 2.6866090297698975, -0.9197610020637512, 2.694974899291992, 3.6330249309539795, -1.779446005821228, 1.8837...
[ -809908.3125 ]
[ -0.2699640095233917, 1.0435426235198975, 6.767914772033691, 8.71488094329834, 2.6837549209594727, -48.291893005371094, 26.130996704101562, -21.157066345214844, -31.573820114135742, 26.310897827148438, -15.147032737731934, -4.930847644805908, -19.659809112548828, 18.712718963623047, -14.5...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ 3.2238149642944336, 0.7263450026512146, -3.562160015106201, -0.5602149963378906, -0.17805999517440796, 0.739234983921051, 1.179535984992981, 0.29146599769592285, -3.56022310256958, 0.2202569991350174, 1.1125459671020508, -3.0673630237579346, 0.6739979982376099, 2.4928829669952393, -2.716...
[ -809937.625 ]
[ -5.813040733337402, -2.684509038925171, -3.878467321395874, -8.40584659576416, -1.179878830909729, -2.0415568351745605, -31.56380844116211, 1.8106693029403687, 12.14340877532959, 42.60857391357422, -6.664689064025879, -33.044281005859375, -26.95098304748535, 5.480805397033691, 26.2528800...
[H:34][c:19]1[c:20]([c:22]([c:24]([c:23]([c:21]1[H:36])[H:38])[C:28]([H:40])([H:41])[C:29]([H:42])([H:43])[N:26]([H:39])[C:9](=[O:1])[C:10]2=[N:5][N:25]3[C:18](=[C:16]([C:11](=[N:6][C:12]3=[N:7]2)[C:17]4=[C:15]([C:14](=[C:13]([S:8]4)[H:30])[H:31])[H:32])[H:33])[C:27]([F:2])([F:3])[F:4])[H:37])[H:35]
[ 2.1915700435638428, 0.4031890034675598, 4.419841766357422, -2.8658668994903564, 1.931689977645874, 1.4623620510101318, -1.7899260520935059, 3.7264139652252197, 2.3706400394439697, -2.832245111465454, 3.8273348808288574, 0.356330007314682, 0.11085899919271469, 1.1975950002670288, 2.288450...
[ -1116424.125 ]
[ -75.59878540039062, 43.39932632446289, -16.9921932220459, 47.678951263427734, 35.4549560546875, 2.8684322834014893, -5.103579044342041, -41.23910903930664, -51.48139953613281, 47.17060470581055, -32.28671646118164, 42.055294036865234, 29.43340492248535, 27.661991119384766, -34.3828506469...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ 1.1279120445251465, 2.1734659671783447, 4.663844108581543, -0.3805829882621765, -0.757535994052887, -0.5382109880447388, 2.200822114944458, 1.5003349781036377, 3.065429925918579, 2.189858913421631, 0.29727599024772644, 2.5704450607299805, 1.5484620332717896, -0.6932799816131592, 3.453378...
[ -809900.5 ]
[ -5.832147598266602, 13.16739273071289, 14.741724967956543, -3.7310922145843506, -23.47047233581543, -8.150851249694824, -12.140280723571777, 9.331462860107422, 2.6899046897888184, 5.847188472747803, -29.03780746459961, 16.94523048400879, -30.4295711517334, -39.482276916503906, 10.0189685...
[H:20][C:3](=[C:4]([C:5]([H:21])([H:22])[H:23])[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29])[...
[ 2.4642488956451416, -1.0055830478668213, -5.5821051597595215, 0.1449660062789917, 0.36021798849105835, 1.1883959770202637, 2.7445669174194336, -0.30160099267959595, -3.6563799381256104, 1.7208060026168823, -0.396793007850647, -2.726243019104004, 0.3399040102958679, -0.7852100133895874, -...
[ -809889.8125 ]
[ 2.014058828353882, -0.010630885139107704, -16.2484073638916, -14.10439395904541, -4.6575493812561035, 13.368302345275879, -44.44975662231445, 9.749468803405762, 25.177587509155273, 54.43129348754883, -21.963611602783203, -18.10211181640625, -35.02338790893555, 42.900230407714844, -21.387...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ 1.7905659675598145, -4.260396957397461, 0.7432730197906494, -0.25810500979423523, 1.2204920053482056, -0.1380939930677414, 0.4702579975128174, -2.871490001678467, 1.543707013130188, -0.826557993888855, -2.7299749851226807, 1.3355799913406372, -1.446390986442566, -3.597346067428589, 0.285...
[ -809937.875 ]
[ -4.157114028930664, -0.5309442281723022, 0.283552348613739, -7.428310394287109, 15.193950653076172, -13.99239730834961, 2.004734754562378, 5.257162094116211, 24.12770652770996, -11.555224418640137, 5.499009132385254, -30.253494262695312, -9.742980003356934, -12.557428359985352, 1.8295961...
[H:34][c:19]1[c:20]([c:22]([c:24]([c:23]([c:21]1[H:36])[H:38])[C:28]([H:40])([H:41])[C:29]([H:42])([H:43])[N:26]([H:39])[C:9](=[O:1])[C:10]2=[N:5][N:25]3[C:18](=[C:16]([C:11](=[N:6][C:12]3=[N:7]2)[C:17]4=[C:15]([C:14](=[C:13]([S:8]4)[H:30])[H:31])[H:32])[H:33])[C:27]([F:2])([F:3])[F:4])[H:37])[H:35]
[ 0.13044799864292145, 1.3984240293502808, 3.298724889755249, 5.122319221496582, 1.2594950199127197, -1.1026790142059326, 4.693068027496338, -0.0861010029911995, -2.9666941165924072, 3.154665946960449, 1.2188669443130493, -2.1891210079193115, 2.185241937637329, 0.9096779823303223, 0.559117...
[ -1116424.625 ]
[ 27.073322296142578, 13.355647087097168, -42.86801528930664, -22.272220611572266, -17.107257843017578, -43.31981658935547, -2.5113139152526855, 21.407861709594727, 61.699607849121094, 23.65821075439453, -5.651663303375244, 15.117887496948242, 53.243064880371094, -59.111053466796875, -3.76...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -3.8729679584503174, 1.5428869724273682, 1.250810980796814, 0.46475398540496826, 0.09038800001144409, -0.484468013048172, -1.8919219970703125, 1.9947110414505005, 1.5455989837646484, -1.2076460123062134, 1.6132739782333374, 2.6114718914031982, -1.8102890253067017, 0.8096989989280701, 3.7...
[ -809937.1875 ]
[ -15.623964309692383, 8.090702056884766, -6.930637836456299, -1.352768063545227, -4.221834659576416, 2.3101868629455566, 4.9411444664001465, 1.9091861248016357, 4.9711503982543945, 2.4491794109344482, 4.78422212600708, 0.0063524432480335236, -13.84576416015625, 4.039576530456543, 11.71956...
[H:34][c:19]1[c:20]([c:22]([c:24]([c:23]([c:21]1[H:36])[H:38])[C:28]([H:40])([H:41])[C:29]([H:42])([H:43])[N:26]([H:39])[C:9](=[O:1])[C:10]2=[N:5][N:25]3[C:18](=[C:16]([C:11](=[N:6][C:12]3=[N:7]2)[C:17]4=[C:15]([C:14](=[C:13]([S:8]4)[H:30])[H:31])[H:32])[H:33])[C:27]([F:2])([F:3])[F:4])[H:37])[H:35]
[ -1.3614180088043213, 2.2590529918670654, -2.3940370082855225, -0.9137529730796814, -3.965221881866455, 1.234792947769165, 0.32163599133491516, -2.918658971786499, -0.3461639881134033, -1.8059179782867432, -2.6118099689483643, -0.24386300146579742, -0.7709280252456665, -0.0709569975733757, ...
[ -1116432.75 ]
[ 45.06507873535156, -16.09197425842285, 95.64747619628906, 3.219250440597534, -11.63219165802002, -31.421213150024414, -25.97922706604004, -6.4329142570495605, 31.809885025024414, -34.39573669433594, -15.140701293945312, -25.655351638793945, -2.2623331546783447, -9.846949577331543, -8.643...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -3.019454002380371, 4.041454792022705, 1.719905972480774, 0.26038500666618347, -0.12230099737644196, -0.4479930102825165, -0.9282940030097961, 3.5807600021362305, 1.8938519954681396, -0.46358999609947205, 2.549910068511963, 2.566401958465576, -1.205253005027771, 1.6911489963531494, 3.549...
[ -809909.5 ]
[ 23.216243743896484, -1.474672794342041, 3.7814218997955322, 8.816049575805664, 15.561487197875977, 12.816729545593262, -21.762357711791992, 7.90573263168335, -12.492238998413086, 13.942429542541504, -14.257521629333496, 20.55648422241211, -61.58994674682617, 21.35765266418457, -19.138324...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ -3.135554075241089, -1.6365679502487183, 0.5095959901809692, 3.0816149711608887, -1.6673239469528198, -1.4723190069198608, 1.42979896068573, -3.992013931274414, -1.3669240474700928, -1.239946961402893, -3.752068042755127, -0.5877519845962524, -1.3611890077590942, 1.5260909795761108, -2.1...
[ -827776 ]
[ 40.039913177490234, 39.59109878540039, -9.717001914978027, -22.34956169128418, -11.118267059326172, 6.8625335693359375, -17.715055465698242, 11.616645812988281, -5.653984069824219, 5.489926815032959, -3.0890982151031494, -14.12498664855957, -14.732501029968262, -8.178901672363281, 20.824...
[H:27][C:9]1=[C:10]([N:3]=[C:8]([S:5]1)[N:12]([H:29])[C:20]([H:48])([H:49])[C@:23]2([C:22]([C:21]([C:19]([O:4]2)([H:46])[H:47])([H:50])[H:51])([H:52])[H:53])[H:54])[C:15]([H:34])([H:35])[H:36].[H:58][C@@:26]([C:7](=[O:2])[N:11]([H:28])[C:16]([H:37])([H:38])[H:39])([C:25]([H:56])([H:57])[C:24]([H:55])([C:17]([H:40])([H:...
[ -3.655040979385376, -3.099914073944092, 2.9118878841400146, -3.7143421173095703, -2.399631977081299, -2.6330950260162354, 2.0150389671325684, 3.4890329837799072, -0.549701988697052, 4.824811935424805, 0.38812699913978577, 0.232247993350029, 4.400835037231445, 3.5921568870544434, -1.61024...
[ -971413.625 ]
[ 2.7649457454681396, -3.2220962047576904, 7.1733527183532715, 1.0089795589447021, -0.30104202032089233, 11.69491195678711, -1.0208756923675537, 7.121984004974365, -29.121936798095703, -3.0621681213378906, 4.420394420623779, 3.7075798511505127, -15.567822456359863, -2.837632894515991, 9.97...
[H:28][c:7]1[c:9]([c:12]([c:10]([c:8]([c:11]1[N:13]([H:32])[H:33])[H:29])[H:31])[N:15]([C:23]([H:52])([H:53])[C:20]([H:45])([H:46])[H:47])[C:24]([H:54])([H:55])[C:21]([H:48])([H:49])[O:3][H:27])[H:30].[H:58][C@@:26]([C:6](=[O:2])[N:14]([H:34])[C:19]([H:42])([H:43])[H:44])([C:25]([H:56])([H:57])[C:22]([H:50])([H:51])[S:...
[ -4.5168609619140625, -2.0929501056671143, 0.5742570161819458, -1.2372289896011353, 0.4621469974517822, -1.582887053489685, -0.2942480146884918, 2.397573947906494, -3.094559907913208, -1.8782490491867065, -0.5183110237121582, 3.350209951400757, -3.5661590099334717, -2.860650062561035, 0.6...
[ -971407.5 ]
[ 9.304028511047363, 3.840785503387451, -2.8839950561523438, 4.794244766235352, 2.223093032836914, 23.583606719970703, 9.793615341186523, 3.87929368019104, 10.602123260498047, -3.044341802597046, -3.006514072418213, -0.8003343343734741, -44.30378723144531, -2.656139612197876, 7.02650547027...
[H:20][C:3](=[C:4]([C:5]([H:21])([H:22])[H:23])[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29])[...
[ -0.07933700084686279, 5.386143207550049, 1.6806190013885498, 0.42097899317741394, -0.5017579793930054, -0.8760520219802856, 0.4773389995098114, 4.487600803375244, -0.10854200273752213, -0.0669500008225441, 3.357996940612793, -0.5246210098266602, -1.4207199811935425, 2.8451991081237793, -...
[ -809897.875 ]
[ -4.84539270401001, 8.46191120147705, -2.6754186153411865, -26.877531051635742, -5.4151692390441895, 0.40776827931404114, -14.798063278198242, 0.9738614559173584, 19.470081329345703, 10.489627838134766, 3.3293182849884033, -4.792935848236084, -12.820539474487305, 9.190192222595215, -42.51...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ 5.067135810852051, 2.381316900253296, -3.6791141033172607, -0.49388399720191956, -0.7826169729232788, 0.024536000564694405, 4.473534107208252, 1.5952949523925781, -1.8761329650878906, 3.293973922729492, 1.9226059913635254, -1.3249679803848267, 2.462636947631836, 2.9600579738616943, -1.98...
[ -809936.3125 ]
[ 10.16215705871582, 2.555222511291504, -10.527316093444824, -0.17726364731788635, 6.964684963226318, 2.4901459217071533, -18.576435089111328, -9.99709701538086, 21.378385543823242, 21.04878044128418, -0.4279509484767914, -3.182800531387329, -21.06643295288086, 10.848725318908691, -3.06316...
[H:20][C:3](=[C:4]([C:5]([H:21])([H:22])[H:23])[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29])[...
[ 1.766937017440796, -3.7720448970794678, 1.2463630437850952, -0.1438940018415451, 0.939149022102356, -0.3751400113105774, 1.0630789995193481, -2.261234998703003, 2.509876012802124, -0.2768160104751587, -1.9441859722137451, 2.671036958694458, -1.2675050497055054, -3.0529489517211914, 2.410...
[ -809895.6875 ]
[ 3.282304048538208, -2.4531993865966797, 7.615222930908203, 10.226885795593262, -45.27756118774414, 30.24031639099121, -91.96707153320312, -16.59797477722168, -16.65262794494629, 73.83342742919922, -74.11449432373047, -4.590121269226074, 16.29658317565918, -14.97961139678955, -1.894042015...
[H:29][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[C@:25]([H:46])([C:24]([C:10](=[O:3])[O:6][H:26])([F:4])[F:5])[N:19]([H:33])[H:34])[H:30])[H:28])[O:7][C:20]([H:35])([H:36])[H:37])[H:27].[H:38][C:21]([H:39])([H:40])[C:8](=[O:1])[N:18]([H:32])[C:23]([H:44])([H:45])[C:9](=[O:2])[N:17]([H:31])[C:22]([H:41])([H:42])[H:43]
[ 2.599276065826416, 1.4718170166015625, 0.0463780015707016, 3.1971490383148193, -1.5453380346298218, 3.2195539474487305, -2.2426629066467285, 4.490972995758057, 0.3406209945678711, -0.8866530060768127, 1.684880018234253, 1.3521909713745117, -3.0075550079345703, 1.6849639415740967, 1.99883...
[ -831089 ]
[ 3.576327085494995, 4.80264139175415, 10.036752700805664, -7.922746658325195, 1.9981025457382202, -0.017328402027487755, 6.9883623123168945, -28.477088928222656, 34.93368911743164, -5.402642250061035, 4.0710554122924805, 2.8755698204040527, 9.212800979614258, 3.2621402740478516, -0.895390...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -0.3516789972782135, -1.7018530368804932, -4.9821248054504395, 0.345535010099411, -0.17493900656700134, 0.3278549909591675, -0.8341460227966309, -0.22631999850273132, -3.613676071166992, -0.28922799229621887, 0.989113986492157, -3.3994429111480713, 0.8648589849472046, 1.3358609676361084, ...
[ -809905.1875 ]
[ 3.194945812225342, 5.322527885437012, 3.6381664276123047, -1.9251981973648071, 41.413185119628906, 13.879694938659668, 2.805586099624634, 42.749359130859375, 10.090376853942871, 9.445015907287598, -52.26003646850586, -37.8564567565918, 37.80848693847656, -17.09362030029297, 0.56071782112...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ -2.1885640621185303, 2.5784640312194824, -0.1806199997663498, 3.7598140239715576, -0.062477998435497284, -0.4704259932041168, 3.097951889038086, 2.177748918533325, -1.9540679454803467, 0.3448750078678131, 3.298758029937744, -1.5746450424194336, -0.1609870046377182, 0.37473800778388977, 3...
[ -827773.4375 ]
[ 10.656327247619629, -45.31455993652344, 13.175728797912598, -13.224751472473145, 2.007014036178589, 2.438779592514038, -12.429790496826172, -6.738611698150635, -6.207822799682617, 18.417890548706055, -8.40317153930664, 5.15916109085083, -1.3109263181686401, -3.3141028881073, -10.57029819...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -3.410728931427002, 2.355855941772461, 4.21460485458374, 0.0691860020160675, -0.5680879950523376, -0.6255279779434204, -1.8035000562667847, 2.0770421028137207, 2.884877920150757, -0.6636369824409485, 1.5593700408935547, 3.3074119091033936, -0.6065559983253479, 1.0882619619369507, 4.71828...
[ -809939 ]
[ -3.079495429992676, 1.324633240699768, -11.017248153686523, -9.814349174499512, -13.196334838867188, 12.280945777893066, -6.321781635284424, 11.075312614440918, 5.19658088684082, -0.5049415826797485, -1.818256139755249, -0.11642035096883774, 6.440788269042969, -9.688332557678223, 21.9281...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ -0.8312280178070068, -3.5244200229644775, 0.9922869801521301, -0.3919529914855957, 2.7875139713287354, 2.6720290184020996, -1.6880029439926147, 0.8600680232048035, 4.153947830200195, -1.7369699478149414, -1.8244600296020508, 3.2625679969787598, 2.7672390937805176, -1.5929960012435913, -0...
[ -827776.0625 ]
[ 18.987672805786133, 5.722824573516846, -21.855445861816406, -4.209745407104492, -21.569454193115234, 6.707180500030518, 4.6830363273620605, -1.6927298307418823, 7.151298999786377, -4.470502853393555, 3.935474395751953, 22.439617156982422, -21.187650680541992, 8.987808227539062, -0.520385...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -2.037134885787964, -6.08622407913208, -1.0471080541610718, 0.8575569987297058, 0.8068379759788513, 0.31600600481033325, -0.4619869887828827, -4.847026824951172, -0.4089069962501526, -0.5513629913330078, -3.572364091873169, -0.8632270097732544, -1.7342619895935059, -3.028269052505493, -1...
[ -809894.5 ]
[ 7.102388381958008, -26.36314582824707, 17.115264892578125, 1.543733835220337, -12.879369735717773, 0.41343650221824646, -15.220930099487305, 27.800905227661133, -28.05374526977539, 85.15547180175781, -70.0134506225586, 48.94088363647461, -55.029937744140625, 36.14081954956055, -52.272930...
[H:28][c:12]1[c:11]([c:13]([c:16]([c:14]([c:15]1[O:6][C:20]([H:33])([H:34])[H:35])[F:5])[C:8](=[O:1])[N:17]([H:29])[H:30])[F:4])[H:27].[H:45][C@@:24]([C:10](=[O:3])[N:18]([H:31])[C:22]([H:39])([H:40])[H:41])([C@@:25]([H:46])([C:23]([H:42])([H:43])[H:44])[O:7][H:26])[N:19]([H:32])[C:9](=[O:2])[C:21]([H:36])([H:37])[H:38...
[ 0.7828080058097839, 0.7427420020103455, 4.047735214233398, -4.564901828765869, 0.968737006187439, -0.12621499598026276, -1.684154987335205, 2.3644089698791504, -0.17729799449443817, 3.1046290397644043, 1.7409549951553345, 2.6482551097869873, 1.2855689525604248, -2.698030948638916, 2.3880...
[ -831071.8125 ]
[ 27.08907127380371, 7.735569477081299, 4.689352989196777, 6.078914642333984, -0.4483921229839325, -5.073484420776367, 3.492713689804077, -6.624161243438721, -11.437694549560547, -3.4115655422210693, -20.20745849609375, -3.0113818645477295, 12.311039924621582, 11.783918380737305, -3.048252...
[H:28][c:12]1[c:11]([c:13]([c:16]([c:14]([c:15]1[O:6][C:20]([H:33])([H:34])[H:35])[F:5])[C:8](=[O:1])[N:17]([H:29])[H:30])[F:4])[H:27].[H:45][C@@:24]([C:10](=[O:3])[N:18]([H:31])[C:22]([H:39])([H:40])[H:41])([C@@:25]([H:46])([C:23]([H:42])([H:43])[H:44])[O:7][H:26])[N:19]([H:32])[C:9](=[O:2])[C:21]([H:36])([H:37])[H:38...
[ -3.0272719860076904, 5.556491851806641, 4.945695877075195, -0.37664398550987244, 0.023645000532269478, -4.678061008453369, -1.8910529613494873, -2.99672794342041, -1.206805944442749, -0.6969069838523865, 6.612882137298584, 3.5670909881591797, -2.443833112716675, 2.148603916168213, 3.2856...
[ -831074.75 ]
[ 24.804805755615234, 0.9751065969467163, 9.120408058166504, -4.859248161315918, 3.5067076683044434, -1.2641539573669434, 5.56376314163208, 8.38132381439209, -2.220263719558716, -2.858736991882324, -19.34577178955078, -2.684492588043213, 15.062705993652344, 14.795534133911133, -3.022075653...
[H:20][C:3](=[C:4]([C:5]([H:21])([H:22])[H:23])[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29])[...
[ -2.1395039558410645, -1.5720670223236084, -4.674942970275879, 0.3119730055332184, 0.16242900490760803, 0.6872029900550842, -1.932049036026001, -0.1447329968214035, -3.2056000232696533, -0.8661400079727173, 0.6433550119400024, -3.183060884475708, 0.38833001255989075, 0.25048699975013733, ...
[ -809937.3125 ]
[ -8.385143280029297, -16.64883041381836, 0.2598359286785126, 4.467414855957031, -18.143404006958008, 15.852293014526367, 10.02137279510498, 11.417532920837402, -9.7108736038208, 18.36642837524414, -9.608842849731445, 4.8402557373046875, -9.948962211608887, 17.54901695251465, 1.99176549911...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -0.7106649875640869, -4.990437030792236, -0.42614099383354187, 0.1876250058412552, 0.40994200110435486, -0.4980039894580841, -1.5444409847259521, -3.0327930450439453, -0.19984300434589386, -1.9056340456008911, -2.3692820072174072, 0.8758080005645752, -1.6950019598007202, -3.097311973571777...
[ -809894.875 ]
[ -6.893687725067139, 22.49016571044922, 1.2644540071487427, 17.025270462036133, 8.091424942016602, 21.98599624633789, -0.2131205052137375, -0.35475853085517883, -33.05358123779297, 13.172812461853027, -40.51850891113281, -4.676034927368164, -29.471006393432617, 7.293913841247559, 2.848320...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ 0.7408930063247681, 0.3495729863643646, -3.241420030593872, 2.2279810905456543, 1.1392749547958374, 3.0268750190734863, 3.948230028152466, 1.6920139789581299, 1.066079020500183, 3.190548896789551, 1.3379030227661133, -1.7192120552062988, -2.1577401161193848, 1.8564250469207764, 1.0914529...
[ -827779.5 ]
[ -31.075096130371094, -0.4509594440460205, 24.228071212768555, 8.702140808105469, 4.209899425506592, -13.397918701171875, 9.168416976928711, -19.898746490478516, -14.734037399291992, -19.980234146118164, -17.72205924987793, 39.25447463989258, 16.289714813232422, -11.260009765625, 5.321058...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ -2.791121006011963, 2.124068021774292, -0.1616699993610382, 3.4841721057891846, 0.585673987865448, -0.6566849946975708, 2.4676449298858643, 3.1410279273986816, -1.5040290355682373, -0.5238990187644958, 3.37280011177063, -0.9953979849815369, 0.19052599370479584, 0.37634900212287903, 2.945...
[ -827722.875 ]
[ 19.340496063232422, -36.3122444152832, 25.956281661987305, 9.488954544067383, -0.8341219425201416, -13.689502716064453, -8.05392074584961, -24.387191772460938, -9.802204132080078, -21.62552833557129, 67.47366333007812, -35.13859939575195, -26.33965301513672, -10.14487075805664, -57.51614...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -0.7122740149497986, 5.848072052001953, 1.8586030006408691, 0.4495700001716614, -0.372529000043869, -0.5706809759140015, 0.6714079976081848, 4.55056619644165, 0.9363099932670593, 0.36348599195480347, 3.5220110416412354, 0.14621399343013763, -1.0293999910354614, 3.2553369998931885, -0.236...
[ -809931.6875 ]
[ 6.495175838470459, -5.392503261566162, -6.973411560058594, -5.13010835647583, 1.4523426294326782, 26.915225982666016, -2.723568916320801, -3.7448251247406006, -0.39623379707336426, 20.20122528076172, -1.4315919876098633, 22.37067985534668, -17.10260772705078, -9.10269832611084, -13.62344...
[H:20][C:3](=[C:4]([C:5]([H:21])([H:22])[H:23])[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29])[...
[ 4.653476238250732, 3.146821975708008, -4.264711856842041, -0.5595300197601318, -0.6170139908790588, 0.005125000141561031, 4.119733810424805, 1.7097630500793457, -2.8219330310821533, 3.217046022415161, 1.8803980350494385, -1.850361943244934, 2.4876480102539062, 3.1900429725646973, -1.8264...
[ -809897.8125 ]
[ -0.7528256177902222, -7.020723342895508, 4.167821884155273, -30.458126068115234, 24.74176597595215, 23.2443790435791, 24.767494201660156, -16.00046157836914, 30.683246612548828, -29.36844253540039, 13.516642570495605, -8.518865585327148, -15.833831787109375, -14.249258041381836, -1.83339...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ -3.1623198986053467, -1.3208730220794678, -0.8531960248947144, 3.310678005218506, -0.8954480290412903, -1.1394579410552979, 1.8877149820327759, -3.506930112838745, -0.9040759801864624, -0.8517550230026245, -3.5196380615234375, -1.1056419610977173, -0.47714000940322876, 2.0975821018218994, ...
[ -827727.625 ]
[ 5.494938373565674, 37.274009704589844, 42.588706970214844, -3.657630681991577, -38.86368179321289, -8.142875671386719, 4.528139591217041, -17.63611602783203, -1.665554404258728, 15.792068481445312, 38.987632751464844, -15.526453018188477, 11.340630531311035, 20.381229400634766, 9.6944961...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -1.3478599786758423, 2.860905885696411, 4.268189907073975, 0.29057198762893677, -0.9604989886283875, -0.29264599084854126, 0.23052799701690674, 2.090169906616211, 3.1593739986419678, 0.6934080123901367, 2.6843299865722656, 2.0544040203094482, 0.0782030001282692, 3.984266996383667, 1.5989...
[ -809942.375 ]
[ -0.2325928658246994, -3.763108253479004, 4.296165466308594, -24.9147891998291, -1.5150630474090576, -10.695966720581055, 5.233640193939209, 9.40648365020752, -18.696260452270508, -6.465460300445557, 1.6579023599624634, 9.596755981445312, -22.743228912353516, -4.905330181121826, -11.25160...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -5.712166786193848, 2.8513600826263428, 1.5352809429168701, 0.43715500831604004, -0.30537500977516174, -0.041168998926877975, -3.9408719539642334, 2.579227924346924, 0.4701460003852844, -2.8107099533081055, 2.123961925506592, 1.006018042564392, -2.658766984939575, 1.9228800535202026, 2.4...
[ -809943.8125 ]
[ -2.3837826251983643, 5.007903575897217, -0.5038340091705322, 17.12276840209961, -10.7169189453125, 9.992385864257812, 3.796346664428711, 5.4928154945373535, 4.377647876739502, -12.921453475952148, 5.816431045532227, -20.5267276763916, -0.054940275847911835, -16.420656204223633, 38.430950...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ 3.0038650035858154, -1.9252899885177612, 0.04457300156354904, -1.6520860195159912, 1.4543219804763794, 3.1162989139556885, 1.0425419807434082, 0.962831974029541, 4.202182769775391, 2.5653278827667236, -0.6878989934921265, 2.880337953567505, 1.3496789932250977, 2.1078619956970215, -0.9437...
[ -827729.125 ]
[ -52.7510986328125, 33.17599105834961, -24.33000946044922, 13.200456619262695, -27.63568115234375, -14.684554100036621, -11.827398300170898, -4.258852481842041, -23.279123306274414, 25.995954513549805, -6.701424598693848, 7.023402214050293, -4.9951395988464355, -26.131139755249023, -22.22...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ 1.3114659786224365, -1.8541680574417114, -2.1617560386657715, -3.384052038192749, -0.9607620239257812, 1.8794840574264526, -3.311647891998291, -2.989506959915161, 0.3230389952659607, -0.8982880115509033, -3.2608261108398438, -1.5189900398254395, 1.1253069639205933, 1.182157039642334, 2.7...
[ -827723.25 ]
[ 37.39287185668945, 5.457287311553955, -19.40691375732422, 4.55338191986084, -7.961795806884766, 8.186918258666992, 2.1364262104034424, 13.410981178283691, 0.790206253528595, -12.035676956176758, -15.667677879333496, 55.935611724853516, 3.763122320175171, -8.478440284729004, -21.262081146...
[H:20][C:3](=[C:4]([C:5]([H:21])([H:22])[H:23])[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29])[...
[ -1.0045859813690186, -1.5068670511245728, -4.5651750564575195, -0.348706990480423, 0.1153080016374588, 1.0861239433288574, -0.9645169973373413, -0.021012000739574432, -3.238306999206543, -0.08687800168991089, 1.0171040296554565, -3.2220399379730225, 1.2588210105895996, 1.053799033164978, ...
[ -809900 ]
[ 4.595561504364014, -32.880775451660156, -24.05868911743164, -15.596305847167969, 7.201844692230225, -0.9839088916778564, 0.6740195155143738, 64.1788101196289, 12.300881385803223, -9.000004768371582, -3.417372703552246, 18.870847702026367, -20.269826889038086, 23.982694625854492, 1.074770...
[H:29][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[C@:25]([H:46])([C:24]([C:10](=[O:3])[O:6][H:26])([F:4])[F:5])[N:19]([H:33])[H:34])[H:30])[H:28])[O:7][C:20]([H:35])([H:36])[H:37])[H:27].[H:38][C:21]([H:39])([H:40])[C:8](=[O:1])[N:18]([H:32])[C:23]([H:44])([H:45])[C:9](=[O:2])[N:17]([H:31])[C:22]([H:41])([H:42])[H:43]
[ -2.637044906616211, 0.7470110058784485, 1.8287240266799927, -3.256052017211914, -0.21960599720478058, -2.3596460819244385, 1.7803430557250977, 5.163063049316406, -0.13748499751091003, 0.4766930043697357, 2.2934179306030273, -0.932142972946167, 2.4981579780578613, 2.325556993484497, -1.81...
[ -831084.25 ]
[ -0.3139105439186096, 4.99711275100708, 0.5798854827880859, 13.348575592041016, -12.184139251708984, 2.233752489089966, -5.112828731536865, -30.8167667388916, -36.189361572265625, 5.217790603637695, 5.5971903800964355, -1.381589412689209, -10.318211555480957, 4.43900728225708, 5.849136829...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ 1.392827033996582, -2.2306299209594727, -2.1129701137542725, -2.6150400638580322, -1.0304069519042969, 2.828536033630371, -2.7450549602508545, -3.218271017074585, 1.1376190185546875, -1.0138200521469116, -3.5254359245300293, -0.8923180103302002, 1.8334519863128662, 1.3533040285110474, 2....
[ -827780.375 ]
[ 7.408843994140625, 55.244266510009766, 27.309463500976562, 9.227807998657227, -2.634911060333252, -15.029967308044434, 3.2582530975341797, 22.241369247436523, -4.819995880126953, -8.47057819366455, -8.104761123657227, -20.553014755249023, 6.874597072601318, -7.321863651275635, -21.037239...
[H:34][C:15](=[C:18]([C:25]([H:46])([H:47])[O:8][H:32])[C:26]([H:48])([H:49])[O:9][H:33])[C:16]1=[C:17]([C:14](=[N:6][C:10](=[O:1])[N:20]1[C:28]([H:53])([H:54])[H:55])[O:7][C:22]([H:37])([H:38])[H:39])[C:24]([H:43])([H:44])[H:45].[H:60][C@@:31]([C:13](=[O:4])[N:19]([H:35])[C:27]([H:50])([H:51])[H:52])([C:30]([H:58])([H...
[ 6.435122013092041, -0.8261150121688843, 1.2846169471740723, -5.84716796875, 5.793026924133301, 0.36180099844932556, -3.7726550102233887, -0.7444819808006287, -1.1366150379180908, -3.21406888961792, 3.4358620643615723, -3.597740888595581, -2.0500340461730957, -0.5570589900016785, 0.245230...
[ -980448.375 ]
[ -13.508230209350586, 18.93044090270996, 3.0540666580200195, -6.002958297729492, 7.3810930252075195, 10.006662368774414, 6.324448585510254, 16.52438735961914, -2.7327589988708496, 4.755312919616699, 4.10629415512085, 11.69318962097168, 16.556856155395508, 6.893699645996094, 2.076982259750...
[H:34][C:15](=[C:18]([C:25]([H:46])([H:47])[O:8][H:32])[C:26]([H:48])([H:49])[O:9][H:33])[C:16]1=[C:17]([C:14](=[N:6][C:10](=[O:1])[N:20]1[C:28]([H:53])([H:54])[H:55])[O:7][C:22]([H:37])([H:38])[H:39])[C:24]([H:43])([H:44])[H:45].[H:60][C@@:31]([C:13](=[O:4])[N:19]([H:35])[C:27]([H:50])([H:51])[H:52])([C:30]([H:58])([H...
[ -6.108782768249512, -1.5600099563598633, -2.4865291118621826, 4.0052289962768555, 4.358910083770752, 5.968507766723633, 4.352344036102295, -0.24531599879264832, 0.532738983631134, 3.1319150924682617, -0.42504599690437317, 5.286759853363037, 2.479095935821533, 0.6006249785423279, -0.27741...
[ -980455.6875 ]
[ 1.9400138854980469, 12.605895042419434, 16.875457763671875, 1.0987106561660767, 12.086682319641113, 2.314918279647827, -9.892328262329102, 3.928990364074707, 16.410001754760742, -1.8967835903167725, 5.402013778686523, -11.506144523620605, -28.790576934814453, 12.22204303741455, -0.335581...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ -0.25870001316070557, 0.3642970025539398, -3.3869121074676514, -2.1629810333251953, 1.2342250347137451, 2.9156229496002197, -3.371325969696045, 2.576836109161377, 0.7768149971961975, -2.4088170528411865, 2.2558341026306152, -1.700376033782959, -1.3280409574508667, -2.8558061122894287, -0...
[ -827728.375 ]
[ 8.542792320251465, -20.704458236694336, 32.019752502441406, 4.142391681671143, -11.399320602416992, -17.45775032043457, 16.040021896362305, -28.96799087524414, 8.92930793762207, 20.18529510498047, 19.972675323486328, -28.01935386657715, -8.88453483581543, 5.47769021987915, 15.11656665802...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ 0.529994010925293, -1.4838049411773682, 2.9073989391326904, -3.397397994995117, 1.0317089557647705, -1.7104599475860596, -4.31856107711792, -0.40744099020957947, 0.34489598870277405, -2.5912671089172363, -1.2995779514312744, 2.458482027053833, 1.1527849435806274, 2.862215042114258, -0.81...
[ -827779 ]
[ 13.957531929016113, 26.772235870361328, -45.98114776611328, 8.980652809143066, 11.504246711730957, 27.79796028137207, -24.330839157104492, -1.0781662464141846, 31.620012283325195, 0.6618683934211731, 7.95322322845459, 21.512237548828125, 4.439791202545166, -22.217361450195312, 5.75325250...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ 2.9542770385742188, -2.0040171146392822, -0.08488199859857559, -3.453768014907837, -0.9241250157356262, 0.33977198600769043, -2.286820888519287, -3.5237081050872803, -0.13414600491523743, 0.46086499094963074, -3.685828924179077, -0.3044320046901703, 0.44280698895454407, 0.6575149893760681,...
[ -827778.8125 ]
[ -44.357872009277344, 60.62144470214844, 18.054004669189453, -5.526252269744873, 1.4761029481887817, -16.809551239013672, -4.302633285522461, 8.38450813293457, 4.648284435272217, -16.040266036987305, 3.4890685081481934, -7.53445291519165, -8.974382400512695, 28.278268814086914, 1.92513895...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ -3.033581018447876, 0.2821890115737915, -1.5523630380630493, 3.2283060550689697, 1.645462989807129, -0.8921560049057007, 1.827123999595642, 1.8786590099334717, -3.398716926574707, -1.01220703125, 0.9738839864730835, -3.3665390014648438, -0.14324499666690826, 1.7177400588989258, 2.9085710...
[ -827780.25 ]
[ -15.206621170043945, -10.7764892578125, 13.667973518371582, -18.142444610595703, -4.645329475402832, -19.122695922851562, 1.5419385433197021, -11.960906982421875, 5.5515265464782715, 17.317779541015625, 9.744965553283691, -8.883626937866211, -12.932575225830078, -20.723093032836914, -6.4...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ 1.6052249670028687, 1.5720499753952026, 4.608158111572266, -0.18302899599075317, -0.23572500050067902, -0.7201669812202454, 0.3504039943218231, -0.023653000593185425, 3.868859052658081, -0.8469060063362122, 0.2320529967546463, 3.36928391456604, -1.5263210535049438, 1.5680170059204102, 3....
[ -809931.875 ]
[ -4.807854652404785, -27.609777450561523, -2.5830538272857666, 10.873379707336426, 3.486513137817383, -9.009602546691895, 8.510519981384277, 19.114980697631836, -6.062404632568359, -21.803831100463867, 13.526792526245117, 3.0869696140289307, 23.799985885620117, 12.492471694946289, 1.22637...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ 0.8798310160636902, 3.236711025238037, -0.5514469742774963, -1.5112500190734863, -1.392982006072998, 3.300987958908081, -0.48625800013542175, 0.973921000957489, 4.26082706451416, 0.9909870028495789, 2.792222023010254, 2.414067029953003, -3.176301956176758, -0.3127470016479492, -0.8661230...
[ -827720.375 ]
[ -46.98061752319336, -112.0136489868164, -22.75889015197754, 59.31679153442383, -7.602131366729736, -17.66120719909668, 2.083711624145508, 2.485976457595825, -0.3937091827392578, -37.061302185058594, -47.17631149291992, -8.64406967163086, 62.52996826171875, 10.527939796447754, 12.13982772...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ 0.9217240214347839, 2.977147102355957, -0.3356980085372925, 1.7494709491729736, -3.3175039291381836, -1.0595779418945312, 3.459731101989746, -1.5428880453109741, -2.221735954284668, 2.934598922729492, 1.3817570209503174, -2.1231160163879395, -0.7188990116119385, -1.4731669425964355, 2.72...
[ -827717.375 ]
[ 11.702725410461426, 55.91658020019531, -12.122381210327148, 14.48449420928955, -59.9542350769043, -46.349151611328125, 28.626625061035156, 4.6339030265808105, 1.1511998176574707, -20.571022033691406, -41.310401916503906, 47.228355407714844, -15.90569019317627, -21.577848434448242, -26.32...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ 0.48118799924850464, 2.1866469383239746, 2.56254506111145, 2.5533769130706787, -2.579392910003662, -1.4703730344772339, 4.178788185119629, -1.4266200065612793, 0.4809420108795166, 3.08487606048584, 0.5764970183372498, 2.225353956222534, -1.6511310338974, -2.161824941635132, 1.00316596031...
[ -827777.4375 ]
[ -46.41743850708008, -54.22208023071289, -56.3396110534668, -5.042586803436279, 12.482941627502441, 29.35476303100586, -11.146479606628418, 4.552473545074463, 9.35653018951416, 18.02747917175293, -7.632569313049316, -1.6287750005722046, 24.56399154663086, 23.44142723083496, -11.5542926788...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ 3.6688899993896484, 1.2106859683990479, -4.7402849197387695, -0.4450640082359314, 0.33041098713874817, 0.24616000056266785, 2.783318042755127, 0.37835100293159485, -3.085207939147949, 2.6246559619903564, -0.8991789817810059, -2.760556936264038, 3.2216010093688965, -1.9963469505310059, -3...
[ -809931.625 ]
[ 4.501068115234375, -2.856534957885742, -6.943686485290527, 1.8511674404144287, 3.067046642303467, 26.073331832885742, -8.79556655883789, -2.8894829750061035, 11.89150619506836, 13.757050514221191, 8.790009498596191, -12.776331901550293, -13.6735258102417, -19.760711669921875, 7.765898227...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ 0.4815329909324646, 0.8410630226135254, 5.871088981628418, -0.14570599794387817, 0.6172950267791748, -1.2272549867630005, 0.45047399401664734, 0.4910759925842285, 3.836069107055664, 1.0625330209732056, -0.40678301453590393, 3.1596529483795166, 1.9495149850845337, -1.4574600458145142, 3.7...
[ -809899.0625 ]
[ 5.335173606872559, -1.4415919780731201, 13.812750816345215, 1.723537564277649, 14.538893699645996, -14.825246810913086, 5.501672267913818, 7.014367580413818, 63.31803894042969, 13.466499328613281, -51.12800216674805, -50.461246490478516, -5.2761077880859375, -10.577476501464844, -8.58525...
[H:28][c:7]1[c:9]([c:12]([c:10]([c:8]([c:11]1[N:13]([H:32])[H:33])[H:29])[H:31])[N:15]([C:23]([H:52])([H:53])[C:20]([H:45])([H:46])[H:47])[C:24]([H:54])([H:55])[C:21]([H:48])([H:49])[O:3][H:27])[H:30].[H:58][C@@:26]([C:6](=[O:2])[N:14]([H:34])[C:19]([H:42])([H:43])[H:44])([C:25]([H:56])([H:57])[C:22]([H:50])([H:51])[S:...
[ -1.914283037185669, -2.1229820251464844, 1.8455979824066162, -3.233182907104492, -0.3071660101413727, -3.1348209381103516, -0.6369519829750061, 2.2684969902038574, -0.48352301120758057, 1.1486799716949463, -3.7572999000549316, -2.9660611152648926, -2.0455620288848877, -2.122265100479126, ...
[ -971402.6875 ]
[ 3.4990484714508057, -1.5800544023513794, 8.675762176513672, 8.076799392700195, -1.4013261795043945, 10.195755958557129, -3.7770321369171143, 2.6463658809661865, -2.5871851444244385, -0.6453226208686829, -1.8127018213272095, 1.4215195178985596, -21.49272346496582, -26.113828659057617, 27....
[H:20][C:3](=[C:4]([C:5]([H:21])([H:22])[H:23])[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29])[...
[ 2.805727005004883, 0.3530139923095703, -5.642340183258057, -0.6382099986076355, -0.026114000007510185, 0.15754500031471252, 1.7275270223617554, 0.2972849905490875, -3.8565990924835205, 2.429548978805542, 0.2553260028362274, -2.737873077392578, 3.863568067550659, 0.6097859740257263, -2.63...
[ -809886.875 ]
[ -13.557303428649902, 2.5100924968719482, -15.816132545471191, -12.535896301269531, 52.411468505859375, 34.24313735961914, 66.64086151123047, -1.9919908046722412, -0.9684386849403381, 2.9951136112213135, 17.861387252807617, 30.172622680664062, 34.35394287109375, 11.081632614135742, -25.32...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ 1.1677019596099854, -2.8076560497283936, -1.3689459562301636, -3.0807249546051025, 2.141211986541748, -0.9224920272827148, -2.9512500762939453, 0.30625298619270325, -3.2232611179351807, -1.1007150411605835, -1.6840790510177612, -3.2102859020233154, -1.0863749980926514, 0.09368400275707245,...
[ -827782.25 ]
[ -6.0953240394592285, 19.87116241455078, 42.22920227050781, 25.46395492553711, -11.004925727844238, -4.379495620727539, 8.14163589477539, -0.8948596715927124, 22.163049697875977, 8.963821411132812, 1.8804287910461426, -7.5238423347473145, 8.656405448913574, -3.4734418392181396, -14.315218...
[H:20]/[C:3](=[C:4](/[C:5]([H:21])([H:22])[H:23])\[C:11]([H:37])([H:38])[C@@:17]1([C@@:18]([C:13]([C:10]([C:9]([C:12]1([H:39])[H:40])([H:33])[H:34])([H:35])[H:36])([H:41])[H:42])([H:50])[O:2][Si:19]([C:14]([H:43])([H:44])[H:45])([C:15]([H:46])([H:47])[H:48])[C:16]([C:6]([H:24])([H:25])[H:26])([C:7]([H:27])([H:28])[H:29...
[ -4.491419792175293, 2.864912986755371, -3.3581559658050537, 0.4965499937534332, -0.4498859941959381, -0.07200200110673904, -2.555912971496582, 2.7597930431365967, -2.6249160766601562, -2.1451780796051025, 2.9446449279785156, -1.3762999773025513, -3.0813939571380615, 3.071765899658203, -0...
[ -809898.3125 ]
[ 2.696246385574341, -2.8660025596618652, 0.31237608194351196, 12.8016357421875, -0.4377327859401703, 47.61906051635742, 21.916194915771484, -2.7233400344848633, -23.249452590942383, -57.83399200439453, -10.294792175292969, -50.81307601928711, -17.491853713989258, -32.59402847290039, 26.95...
[H:36][c:21]1[c:22]([c:24]([c:26]([c:25]([c:23]1[H:38])[H:40])[C:16]2=[C:14]([C:18](=[C:17]([H:33])[C:13]3=[C:10]([C:11](=[C:15]([O:5]3)/[C:20](=[C:19](\[H:34])/[C:3]#[N:1])/[H:35])[H:32])[H:31])[N:27]([C:6]2=[O:2])[H:41])[C:12]4=[C:9]([C:8](=[C:7]([O:4]4)[H:28])[H:29])[H:30])[H:39])[H:37]
[ -2.199441909790039, 8.372458457946777, 2.325906991958618, 1.3122260570526123, 1.4580440521240234, -2.4039220809936523, -1.8745659589767456, 7.345232963562012, 2.8270630836486816, -1.6219589710235596, -2.574718952178955, 0.7370889782905579, -0.7923910021781921, 2.8785080909729004, 1.59343...
[ -741614.875 ]
[ 26.61888313293457, -80.70812225341797, 42.02046203613281, -4.099403381347656, -9.599769592285156, -17.35062599182129, -33.99930191040039, 102.48548126220703, -38.14373779296875, -22.621395111083984, 3.615713119506836, -23.296035766601562, 2.485081195831299, 6.06294059753418, 7.8078560829...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ 0.7663840055465698, 2.176819086074829, -2.870706081390381, -2.9219679832458496, 0.658195972442627, 2.358696937561035, -2.988900899887085, 3.1329309940338135, 0.9555690288543701, -1.2710210084915161, 3.606865882873535, -1.157323956489563, -1.1729559898376465, -1.6303590536117554, -2.33678...
[ -827771.9375 ]
[ 13.656428337097168, -41.68533706665039, 14.144102096557617, 21.060636520385742, 5.584951400756836, -37.647586822509766, 2.159942150115967, 2.2286996841430664, 6.505194664001465, -4.200543403625488, -2.7439792156219482, 5.847070217132568, 10.562575340270996, 12.546243667602539, 6.69124412...
[H:36][c:21]1[c:22]([c:24]([c:26]([c:25]([c:23]1[H:38])[H:40])[C:16]2=[C:14](/[C:18](=[C:17](\[H:33])/[C:13]3=[C:10]([C:11](=[C:15]([O:5]3)/[C:20](=[C:19](\[H:34])/[C:3]#[N:1])/[H:35])[H:32])[H:31])/[N:27]([C:6]2=[O:2])[H:41])[C:12]4=[C:9]([C:8](=[C:7]([O:4]4)[H:28])[H:29])[H:30])[H:39])[H:37]
[ 0.15122100710868835, 9.110361099243164, 1.6513439416885376, 2.0238749980926514, 0.758059024810791, -2.2125051021575928, -0.24057500064373016, 8.06025505065918, 1.9262319803237915, -2.2487170696258545, -2.2719810009002686, 0.5773509740829468, -0.3893220126628876, 3.193869113922119, 1.1917...
[ -741659.8125 ]
[ -3.9784746170043945, -9.417228698730469, 3.70245099067688, -12.439406394958496, -19.243501663208008, 4.786322116851807, 0.6980561017990112, -8.055766105651855, -4.006984233856201, -1.4682623147964478, -6.608758449554443, -6.3442182540893555, -14.60536003112793, -15.506333351135254, 11.84...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ -3.2201759815216064, 0.7637540102005005, -1.3337880373001099, 3.1909921169281006, 1.2412539720535278, -1.431697964668274, 1.6062099933624268, 2.2053990364074707, -3.6265809535980225, -1.113342046737671, 1.4024250507354736, -3.5802419185638428, 0.8906710147857666, 1.276993989944458, 2.572...
[ -827721.8125 ]
[ 15.739134788513184, -25.3177490234375, 14.894404411315918, 6.710877895355225, -32.81502151489258, -16.85940933227539, -11.246249198913574, 0.18480902910232544, 36.010276794433594, -0.672680675983429, 34.64152526855469, 29.56488800048828, 22.991146087646484, -19.218175888061523, -16.86867...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ -3.1644089221954346, 1.6068530082702637, 0.6237249970436096, 2.9711480140686035, 0.3651469945907593, 2.0227320194244385, 1.3766000270843506, 2.2786409854888916, 3.4317479133605957, -1.2782560586929321, 2.5362260341644287, 2.5610969066619873, -2.255275011062622, -2.2332301139831543, 0.479...
[ -827738.8125 ]
[ -2.2762250900268555, -27.701457977294922, -22.546424865722656, 20.176801681518555, -4.887949466705322, 12.401718139648438, -12.56665325164795, 15.324703216552734, -5.1584625244140625, 21.363414764404297, 14.997045516967773, -19.826635360717773, -6.536151885986328, -4.879395008087158, -10...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ -0.5069829821586609, 1.467844009399414, 3.0081028938293457, 2.8885209560394287, -2.295356035232544, -1.0592880249023438, 3.8730599880218506, -1.3683079481124878, 1.297160029411316, 2.2739009857177734, 0.40381601452827454, 3.0287320613861084, -1.7013410329818726, -2.202359914779663, -0.32...
[ -827721.375 ]
[ -7.056455612182617, 47.67068099975586, 72.74065399169922, -33.11347198486328, 25.46274185180664, 30.534637451171875, -0.21054846048355103, -20.385934829711914, 55.63770294189453, -0.10293401032686234, 10.03756332397461, -24.139019012451172, -34.086517333984375, -9.529918670654297, 42.439...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ -3.0452210903167725, -0.9795129895210266, 1.5962979793548584, 1.56837797164917, -1.4050129652023315, -3.0407919883728027, -0.3246690034866333, -3.464229106903076, -2.611377000808716, -2.2056469917297363, -3.1876909732818604, -0.4776880145072937, -1.882112979888916, 2.0424270629882812, -1...
[ -827778.4375 ]
[ 16.211416244506836, 23.659038543701172, -1.1486704349517822, -5.095486164093018, 1.8706101179122925, -6.240222930908203, 14.088451385498047, 0.7132737040519714, 30.827314376831055, 6.608283996582031, 2.9023942947387695, -31.448890686035156, -3.492982864379883, -6.268107891082764, 9.09503...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ -0.24313800036907196, 1.319625973701477, -3.2029380798339844, -2.36660099029541, 0.18919099867343903, 2.853024959564209, -3.627185106277466, 2.1269259452819824, 0.9268850088119507, -2.3330609798431396, 2.4938430786132812, -1.4727859497070312, -1.07361900806427, -2.6518349647521973, -1.13...
[ -827777.25 ]
[ 36.324703216552734, -24.956134796142578, 23.10545539855957, -1.4487329721450806, 3.2953872680664062, -21.065017700195312, -1.851366639137268, -5.73174524307251, 5.601988315582275, -5.552716255187988, 18.53827667236328, -3.9236743450164795, 26.605697631835938, 7.038202285766602, -5.099623...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ 1.4955209493637085, 2.2831199169158936, -1.9467380046844482, -3.1777379512786865, -0.27847498655319214, 1.808724045753479, -3.236293077468872, 2.643976926803589, 0.8390210270881653, -0.9639350175857544, 3.414783000946045, -0.42787501215934753, -1.3060510158538818, -2.0548040866851807, -1...
[ -827724.25 ]
[ 6.150512218475342, -35.10541534423828, 19.671689987182617, 25.710145950317383, 27.036767959594727, -0.6047794222831726, 14.684149742126465, -10.196868896484375, 38.69044876098633, 2.0117383003234863, 108.84528350830078, 7.351376533508301, -15.687532424926758, -7.894927501678467, 14.15732...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ -0.21879999339580536, -0.34251099824905396, 3.3148679733276367, -0.4613089859485626, -2.8328070640563965, -2.6448071002960205, 0.5859220027923584, -4.185863018035889, -0.35241198539733887, 0.6911399960517883, -3.064534902572632, 2.0241050720214844, -2.3971500396728516, 1.506065011024475, ...
[ -827722.25 ]
[ 19.30248260498047, 55.40732192993164, -50.4438591003418, 16.418853759765625, -7.511580944061279, 48.89250183105469, 20.299575805664062, -21.752197265625, -9.450994491577148, -6.056565761566162, 2.3807599544525146, 13.669854164123535, 1.0156095027923584, -21.925933837890625, 48.5883369445...
[H:36][c:21]1[c:22]([c:24]([c:26]([c:25]([c:23]1[H:38])[H:40])[C:16]2=[C:14](/[C:18](=[C:17](\[H:33])/[C:13]3=[C:10]([C:11](=[C:15]([O:5]3)/[C:20](=[C:19](\[H:34])/[C:3]#[N:1])/[H:35])[H:32])[H:31])/[N:27]([C:6]2=[O:2])[H:41])[C:12]4=[C:9]([C:8](=[C:7]([O:4]4)[H:28])[H:29])[H:30])[H:39])[H:37]
[ 3.7265849113464355, 2.8703060150146484, -7.9638872146606445, -0.1856600046157837, 1.9387500286102295, 3.1706318855285645, 3.172624111175537, 2.629349946975708, -6.973188877105713, -0.03512699902057648, -3.086258888244629, 0.7527509927749634, 1.2803740501403809, 1.8721950054168701, -3.181...
[ -741658.8125 ]
[ -13.858026504516602, -7.916958808898926, 22.257291793823242, -9.50626277923584, -28.387739181518555, -1.7155356407165527, 11.266265869140625, 9.30742073059082, -15.444701194763184, -4.5323872566223145, 7.824611663818359, 17.438161849975586, 11.802865982055664, -30.41084098815918, -13.064...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ 0.8863289952278137, 0.5821679830551147, -3.4241549968719482, 1.6940579414367676, 2.2149839401245117, 2.761229991912842, 3.640536069869995, 2.693737030029297, 0.7448539733886719, 2.8344480991363525, 2.19985294342041, -1.8373149633407593, -2.2672770023345947, 1.7545160055160522, -0.8303070...
[ -827724.75 ]
[ -30.244525909423828, -27.68803596496582, 39.61593246459961, 34.83586502075195, 12.49763011932373, -18.147640228271484, -3.898210048675537, 1.2444409132003784, -5.107231616973877, -12.957119941711426, 28.027822494506836, 14.664719581604004, 46.8590087890625, -1.6042819023132324, -2.651741...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ 1.0784430503845215, 3.193166971206665, 0.5293290019035339, 2.0737791061401367, -3.022310972213745, -1.2261019945144653, 3.5774810314178467, -0.8416929841041565, -2.2030029296875, 3.082211971282959, 1.7092620134353638, -1.3535610437393188, -1.2057770490646362, -1.6352219581604004, 2.63782...
[ -827778.125 ]
[ -48.337955474853516, -44.4258918762207, 10.995820045471191, 2.261659622192383, 3.3287265300750732, -9.551990509033203, 13.621227264404297, -8.813783645629883, -9.363970756530762, -20.038558959960938, -30.05576515197754, -9.473714828491211, 13.237163543701172, 20.229759216308594, -11.9995...
[H:36][c:21]1[c:22]([c:24]([c:26]([c:25]([c:23]1[H:38])[H:40])[C:16]2=[C:14](/[C:18](=[C:17](\[H:33])/[C:13]3=[C:10]([C:11](=[C:15]([O:5]3)/[C:20](=[C:19](\[H:34])/[C:3]#[N:1])/[H:35])[H:32])[H:31])/[N:27]([C:6]2=[O:2])[H:41])[C:12]4=[C:9]([C:8](=[C:7]([O:4]4)[H:28])[H:29])[H:30])[H:39])[H:37]
[ -5.955045223236084, 1.7284539937973022, -7.46877384185791, 3.4491939544677734, 0.5804280042648315, -0.5776389837265015, -4.997607231140137, 1.3309500217437744, -6.898634910583496, -1.7225149869918823, -1.2539210319519043, 1.7921799421310425, -2.56455397605896, 0.08227799832820892, -2.753...
[ -741591.75 ]
[ 65.51803588867188, -33.73677444458008, 39.05021667480469, 18.928592681884766, -47.871212005615234, 41.84344482421875, -46.241546630859375, 38.51876449584961, -23.723295211791992, -18.087114334106445, -7.426949977874756, -20.825916290283203, 5.61881160736084, -1.1225136518478394, -32.4263...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ 0.9711160063743591, -0.4111410081386566, 3.2052669525146484, -1.2123080492019653, -2.6021668910980225, -2.5054540634155273, 0.005855000112205744, -4.255576133728027, -0.49895599484443665, 0.8801890015602112, -3.0398449897766113, 1.8554060459136963, -2.6177620887756348, 1.8040339946746826, ...
[ -827785.25 ]
[ -6.700143814086914, 29.874353408813477, -36.88913345336914, -18.47024917602539, -13.55977725982666, 12.361762046813965, -16.583791732788086, 11.752695083618164, 6.019922256469727, -3.9114935398101807, 0.09845872223377228, -13.226449012756348, 24.585294723510742, 18.045928955078125, 13.95...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ -1.344182014465332, -3.405061960220337, -0.01285099983215332, 0.3177970051765442, 2.0762839317321777, 3.0440549850463867, -0.22321100533008575, -0.414995014667511, 4.436245918273926, -1.2694530487060547, -2.6249990463256836, 2.904254913330078, 2.4395790100097656, -0.9041450023651123, -0....
[ -827711.3125 ]
[ -17.126001358032227, -24.488187789916992, -19.84758758544922, -13.419962882995605, -31.98729133605957, -12.97558307647705, -28.594572067260742, 1.3489865064620972, -20.448421478271484, 57.83110809326172, 46.677284240722656, -6.8956146240234375, -21.73058319091797, -15.357059478759766, 77...
[H:31][c:11]1[c:16]2[c:15]([c:14]([c:13]([c:12]1[O:2][C:18]([H:32])([H:33])[H:34])[O:3][C:19]([H:35])([H:36])[H:37])[O:4][C:20]([H:38])([H:39])[H:40])[C:8](=[O:1])[O:6][C@@:25]23[C@:27]4([C:10](=[C:9]([C@:26]([C@@:24]3([H:48])[O:5][H:28])([H:49])[O:7][H:29])[H:30])[C:22]([C:23]([N:17]4[C:21]([H:41])([H:42])[H:43])([H:4...
[ 0.5706040263175964, 3.4582669734954834, 0.05346300080418587, -0.4589259922504425, -2.2254040241241455, 2.977644920349121, 0.5210790038108826, 0.23657900094985962, 4.247539043426514, 0.771461009979248, 2.4507339000701904, 2.885730028152466, -2.6581621170043945, 1.3894619941711426, -0.9911...
[ -827770.9375 ]
[ 0.2633945643901825, -30.97136116027832, -27.891521453857422, 1.9116621017456055, 15.68111801147461, -8.270833969116211, 16.044166564941406, -13.585968017578125, 24.877836227416992, 10.098873138427734, 1.8208198547363281, -16.583322525024414, 11.970535278320312, 6.322587966918945, 7.50489...