Subset (2)

descent_data · 1.96M rows

Split (1)

train · 1.96M rows

smiles stringlengths 10 765	coords listlengths 6 330	energy listlengths 1 1	forces listlengths 6 330
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[H:31][c:16]1[c:17]([c:20]([c:19]([c:21]([c:18]1[H:33])[C:22]([F:2])([F:3])[F:4])[H:34])/[C:11](=[N:5]\[O:9][C:23]([H:35])([H:36])[C:25]([H:39])([H:40])[C:26]([H:41])([H:42])[C:24]([H:37])([H:38])[C:10](=[O:1])[O:8][H:27])/[c:13]2[c:15]([c:14]([c:12]([n:6][n:7]2)[H:28])[H:29])[H:30])[H:32]	[ -1.9122060537338257, -1.4828840494155884, -4.680508136749268, 3.526932954788208, 2.723090887069702, 2.226947069168091, 5.258141994476318, 1.3844670057296753, 1.6977059841156006, 4.582831859588623, 1.577049970626831, 3.766474962234497, -0.7502729892730713, 0.42849400639533997, 0.461773008...	[ -845201.9375 ]	[ -1.8240809440612793, 36.9091911315918, -38.45430374145508, 25.92751121520996, -12.751490592956543, -0.22877807915210724, -19.362573623657227, 13.161376953125, 12.361709594726562, 5.579744338989258, 6.833446502685547, -7.469237804412842, -17.393598556518555, -1.4017815589904785, 7.8782286...
[H:31][c:16]1[c:17]([c:20]([c:19]([c:21]([c:18]1[H:33])[C:22]([F:2])([F:3])[F:4])[H:34])/[C:11](=[N:5]\[O:9][C:23]([H:35])([H:36])[C:25]([H:39])([H:40])[C:26]([H:41])([H:42])[C:24]([H:37])([H:38])[C:10](=[O:1])[O:8][H:27])/[c:13]2[c:15]([c:14]([c:12]([n:6][n:7]2)[H:28])[H:29])[H:30])[H:32]	[ -3.9053149223327637, -1.0625230073928833, -0.320252001285553, -1.4443089962005615, 4.1324381828308105, -0.36142200231552124, 0.5642309784889221, 4.542219161987305, 0.5135350227355957, -1.2060149908065796, 4.607141971588135, 1.7669270038604736, 2.079003095626831, -0.5638229846954346, -0.8...	[ -845204.6875 ]	[ -14.325459480285645, 25.133647918701172, 3.388087511062622, 13.17297077178955, 16.61433982849121, 7.060705661773682, -12.326021194458008, 1.3896814584732056, -8.534418106079102, -0.8329598307609558, 10.804640769958496, -8.744146347045898, -22.50090980529785, -3.217245101928711, 39.734531...
[H:31][c:16]1[c:17]([c:20]([c:19]([c:21]([c:18]1[H:33])[C:22]([F:2])([F:3])[F:4])[H:34])/[C:11](=[N:5]\[O:9][C:23]([H:35])([H:36])[C:25]([H:39])([H:40])[C:26]([H:41])([H:42])[C:24]([H:37])([H:38])[C:10](=[O:1])[O:8][H:27])/[c:13]2[c:15]([c:14]([c:12]([n:6][n:7]2)[H:28])[H:29])[H:30])[H:32]	[ 3.0653600692749023, -1.9347259998321533, -0.33890500664711, -4.302444934844971, 3.160348892211914, 1.652066946029663, -4.531476974487305, 2.956976890563965, -0.5224840044975281, -4.082201957702637, 4.85049295425415, 0.2683520019054413, -0.6059039831161499, -0.9836030006408691, -0.2410559...	[ -845169.125 ]	[ 20.91554832458496, -10.181239128112793, -16.7187557220459, -6.40913724899292, 5.6823039054870605, -15.253778457641602, -5.400048732757568, -19.723731994628906, -2.455289840698242, 5.441462516784668, 8.169052124023438, 12.169331550598145, 3.7140116691589355, -9.483026504516602, -13.142114...
[H:31][c:16]1[c:17]([c:20]([c:19]([c:21]([c:18]1[H:33])[C:22]([F:2])([F:3])[F:4])[H:34])/[C:11](=[N:5]\[O:9][C:23]([H:35])([H:36])[C:25]([H:39])([H:40])[C:26]([H:41])([H:42])[C:24]([H:37])([H:38])[C:10](=[O:1])[O:8][H:27])/[c:13]2[c:15]([c:14]([c:12]([n:6][n:7]2)[H:28])[H:29])[H:30])[H:32]	[ 4.683541774749756, -1.692652940750122, -4.458258152008057, -5.608860969543457, 2.5999109745025635, -0.12659600377082825, -4.057662010192871, 4.028816223144531, -0.4127500057220459, -4.220590114593506, 3.177819013595581, 1.5740530490875244, 0.4947870075702667, -0.1477150022983551, 1.22817...	[ -845150.375 ]	[ 4.92374849319458, 30.760765075683594, 10.773734092712402, -6.644867897033691, 4.941310405731201, 19.335872650146484, 14.282914161682129, -38.184654235839844, 9.966361999511719, -19.223203659057617, -1.8919169902801514, -18.006553649902344, -49.57017135620117, -20.3198184967041, 62.311866...
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[H:31][c:16]1[c:17]([c:20]([c:19]([c:21]([c:18]1[H:33])[C:22]([F:2])([F:3])[F:4])[H:34])/[C:11](=[N:5]\[O:9][C:23]([H:35])([H:36])[C:25]([H:39])([H:40])[C:26]([H:41])([H:42])[C:24]([H:37])([H:38])[C:10](=[O:1])[O:8][H:27])/[c:13]2[c:15]([c:14]([c:12]([n:6][n:7]2)[H:28])[H:29])[H:30])[H:32]	[ -3.778630018234253, 4.917080879211426, -1.482308030128479, -1.443058967590332, -4.639925956726074, -0.24548999965190887, -0.9652810096740723, -4.948562145233154, -2.390676975250244, 0.395112007856369, -5.709545135498047, -0.8016989827156067, 0.00762900011613965, -0.22529800236225128, 1.8...	[ -845203.8125 ]	[ -19.76824951171875, 26.32807159423828, 0.6712387204170227, 16.043676376342773, -7.297643661499023, -20.877811431884766, 17.24607276916504, 5.275573253631592, 35.80585861206055, -16.834461212158203, -8.228976249694824, -7.6642351150512695, 18.871103286743164, 14.384099006652832, -1.425431...
[H:31][c:16]1[c:17]([c:20]([c:19]([c:21]([c:18]1[H:33])[C:22]([F:2])([F:3])[F:4])[H:34])/[C:11](=[N:5]\[O:9][C:23]([H:35])([H:36])[C:25]([H:39])([H:40])[C:26]([H:41])([H:42])[C:24]([H:37])([H:38])[C:10](=[O:1])[O:8][H:27])/[c:13]2[c:15]([c:14]([c:12]([n:6][n:7]2)[H:28])[H:29])[H:30])[H:32]	[ -2.9783248901367188, 2.0749289989471436, 3.932997941970825, -0.7086099982261658, -2.1822640895843506, -5.575643062591553, -2.53288197517395, -1.0888949632644653, -5.328115940093994, -2.09462308883667, -2.76338791847229, -3.948659896850586, 0.490105003118515, -1.4441430568695068, 0.470737...	[ -845201.5 ]	[ 35.10660171508789, -7.904601097106934, 9.930848121643066, -4.578099250793457, -14.564310073852539, 5.405993461608887, -5.288745403289795, -13.773253440856934, 7.20968770980835, -0.3468739986419678, -1.5106257200241089, -16.14540672302246, 28.958349227905273, 26.33243751525879, 16.0290412...
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[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8]	[ 1.9020689725875854, 2.759558916091919, 3.5209290981292725, 1.9587090015411377, 1.2739700078964233, 3.1588289737701416, 2.040199041366577, 3.633518934249878, 2.2725589275360107, 3.244858980178833, 0.9439399838447571, 2.3984289169311523, 3.3263590335845947, 3.3034989833831787, 1.5121589899...	[ -221172.796875 ]	[ -2.995969772338867, 2.163393020629883, 5.284118175506592, -3.5748236179351807, -4.876156806945801, 3.2212579250335693, -3.376058578491211, 5.776965618133545, -0.8277647495269775, 2.9104862213134766, -5.200981616973877, 0.6435640454292297, 3.1211414337158203, 4.5127129554748535, -3.378923...
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[H:31][c:16]1[c:17]([c:20]([c:19]([c:21]([c:18]1[H:33])[C:22]([F:2])([F:3])[F:4])[H:34])/[C:11](=[N:5]\[O:9][C:23]([H:35])([H:36])[C:25]([H:39])([H:40])[C:26]([H:41])([H:42])[C:24]([H:37])([H:38])[C:10](=[O:1])[O:8][H:27])/[c:13]2[c:15]([c:14]([c:12]([n:6][n:7]2)[H:28])[H:29])[H:30])[H:32]	[ -0.33972498774528503, 1.6846239566802979, -7.173165798187256, 1.2668869495391846, -4.364964962005615, 3.4756970405578613, -0.5032430291175842, -4.786153793334961, 4.7187981605529785, -0.4433099925518036, -5.551095008850098, 2.643573045730591, 0.1462779939174652, 0.6166399717330933, 0.337...	[ -845200.6875 ]	[ 34.185523986816406, 29.393592834472656, 18.745786666870117, -44.31256866455078, -8.674775123596191, -3.1608641147613525, 5.235430717468262, -5.300759792327881, -16.31337547302246, 11.944544792175293, 17.781408309936523, 22.73896598815918, -9.765710830688477, 11.481955528259277, 9.3683528...
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[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8]	[ 1.9020689725875854, 2.759558916091919, 3.5209290981292725, 1.9587090015411377, 1.2739700078964233, 3.1588289737701416, 2.040199041366577, 3.633518934249878, 2.2725589275360107, 3.244858980178833, 0.9439399838447571, 2.3984289169311523, 3.3263590335845947, 3.3034989833831787, 1.5121589899...	[ -221171.265625 ]	[ -3.001539468765259, 2.138657808303833, 5.38320779800415, -3.2912890911102295, -4.544741153717041, 3.388380527496338, -2.9565601348876953, 5.804633140563965, -0.509726345539093, 2.9020087718963623, -5.761857032775879, 0.4782238304615021, 3.236776828765869, 4.52636194229126, -3.41772484779...
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[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8]	[ 1.9020689725875854, 2.759558916091919, 3.5209290981292725, 1.9587090015411377, 1.2739700078964233, 3.1588289737701416, 2.040199041366577, 3.633518934249878, 2.2725589275360107, 3.244858980178833, 0.9439399838447571, 2.3984289169311523, 3.3263590335845947, 3.3034989833831787, 1.5121589899...	[ -221151.46875 ]	[ -1.863912582397461, 2.1836016178131104, 5.280048370361328, -6.788499355316162, -6.845877647399902, 6.510121822357178, -5.464020252227783, 8.625118255615234, -1.3763136863708496, 10.738021850585938, -0.6963224411010742, 7.824150562286377, 3.279421329498291, 3.9381697177886963, -2.62591052...
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[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8]	[ 1.9020689725875854, 2.759558916091919, 3.5209290981292725, 1.9587090015411377, 1.2739700078964233, 3.1588289737701416, 2.040199041366577, 3.633518934249878, 2.2725589275360107, 3.244858980178833, 0.9439399838447571, 2.3984289169311523, 3.3263590335845947, 3.3034989833831787, 1.5121589899...	[ -221173.71875 ]	[ -2.9035775661468506, 2.162932872772217, 5.204378604888916, -4.108522415161133, -5.346073627471924, 3.0478601455688477, -3.754385232925415, 5.906881809234619, -1.0860720872879028, 3.0742316246032715, -4.583236217498779, 0.8964570164680481, 3.0606372356414795, 4.450011730194092, -3.2853598...
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[H:31][c:16]1[c:17]([c:20]([c:19]([c:21]([c:18]1[H:33])[C:22]([F:2])([F:3])[F:4])[H:34])/[C:11](=[N:5]\[O:9][C:23]([H:35])([H:36])[C:25]([H:39])([H:40])[C:26]([H:41])([H:42])[C:24]([H:37])([H:38])[C:10](=[O:1])[O:8][H:27])/[c:13]2[c:15]([c:14]([c:12]([n:6][n:7]2)[H:28])[H:29])[H:30])[H:32]	[ 0.38792601227760315, 2.725627899169922, -7.316108226776123, 0.032274000346660614, -3.1796939373016357, 5.676947116851807, -0.5580779910087585, -5.115140914916992, 4.9205708503723145, 1.3495190143585205, -4.331297874450684, 4.419078826904297, 0.23941700160503387, 0.12517599761486053, -0.1...	[ -845158.0625 ]	[ -2.6500444412231445, 29.556407928466797, 73.66533660888672, 7.394440650939941, 16.184003829956055, 32.99357986450195, -3.561269521713257, 5.038239479064941, 4.335202693939209, 28.648439407348633, 4.918282985687256, -0.9364902973175049, -21.01630210876465, -11.823532104492188, 26.85944557...
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8]	[ 1.9020689725875854, 2.759558916091919, 3.5209290981292725, 1.9587090015411377, 1.2739700078964233, 3.1588289737701416, 2.040199041366577, 3.633518934249878, 2.2725589275360107, 3.244858980178833, 0.9439399838447571, 2.3984289169311523, 3.3263590335845947, 3.3034989833831787, 1.5121589899...	[ -221172.984375 ]	[ -2.7688019275665283, 2.166639804840088, 5.192182540893555, -4.695244312286377, -5.746064186096191, 3.025758743286133, -4.0845746994018555, 6.114074230194092, -1.2818796634674072, 3.5268356800079346, -4.134599685668945, 1.3086140155792236, 3.0959107875823975, 4.39180326461792, -3.16077280...
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[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8]	[ 1.9020689725875854, 2.759558916091919, 3.5209290981292725, 1.9587090015411377, 1.2739700078964233, 3.1588289737701416, 2.040199041366577, 3.633518934249878, 2.2725589275360107, 3.244858980178833, 0.9439399838447571, 2.3984289169311523, 3.3263590335845947, 3.3034989833831787, 1.5121589899...	[ -221173.6875 ]	[ -2.9312546253204346, 2.1620659828186035, 5.212604999542236, -3.975614547729492, -5.245992660522461, 3.0748279094696045, -3.6706035137176514, 5.867402076721191, -1.0320450067520142, 3.0090043544769287, -4.694860935211182, 0.8335657715797424, 3.0605733394622803, 4.4631195068359375, -3.3116...
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[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11]	[ 0.6598920226097107, -1.3428159952163696, 2.3362019062042236, 0.008542000316083431, -0.2362319976091385, 1.8137420415878296, 0.846992015838623, -0.2810559868812561, -0.5189809799194336, -0.1211950033903122, -0.002251999918371439, 0.3751319944858551, -0.5361369848251343, 0.6976940035820007, ...	[ -221147.6875 ]	[ -9.589327812194824, -5.652842044830322, -76.73265075683594, 55.003379821777344, -70.09175109863281, 40.557594299316406, -74.44534301757812, 27.725109100341797, 8.898747444152832, -42.90203857421875, 33.52995300292969, -24.827085494995117, -1.577431321144104, 78.55580139160156, 29.5176601...
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11]	[ -2.7854700088500977, 0.18031799793243408, 0.09713199734687805, -1.5131709575653076, 0.4986740052700043, 0.5662729740142822, 0.8294280171394348, 0.6272270083427429, -0.3450779914855957, -0.31678900122642517, -0.10196399688720703, -0.047207001596689224, -1.3946349620819092, 1.498077988624572...	[ -221179.46875 ]	[ 42.5476188659668, 29.339792251586914, 34.942115783691406, -68.37812042236328, -9.92922592163086, -27.509178161621094, -52.79782485961914, -14.179892539978027, 19.684202194213867, 66.2963638305664, 12.992267608642578, -18.01730728149414, -10.787805557250977, 11.016657829284668, -27.949291...
[H:31][c:16]1[c:17]([c:20]([c:19]([c:21]([c:18]1[H:33])[C:22]([F:2])([F:3])[F:4])[H:34])/[C:11](=[N:5]\[O:9][C:23]([H:35])([H:36])[C:25]([H:39])([H:40])[C:26]([H:41])([H:42])[C:24]([H:37])([H:38])[C:10](=[O:1])[O:8][H:27])/[c:13]2[c:15]([c:14]([c:12]([n:6][n:7]2)[H:28])[H:29])[H:30])[H:32]	[ -0.45880499482154846, 2.2249839305877686, 2.677807092666626, 3.334041118621826, -0.5049449801445007, 3.311851978302002, 1.6140739917755127, 0.583935022354126, 4.280419826507568, 2.471606969833374, 1.2971819639205933, 2.4089150428771973, -1.1018379926681519, -0.8781710267066956, -1.864385...	[ -845204.6875 ]	[ 20.45244026184082, 24.733325958251953, -24.170921325683594, -10.888716697692871, 22.30919647216797, 15.523612022399902, 21.84827423095703, -12.254277229309082, -16.035213470458984, 10.974052429199219, 8.661782264709473, 7.091373443603516, 17.612287521362305, 11.109895706176758, 3.5635249...
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11]	[ -0.7705850005149841, 0.11452800035476685, -2.655339002609253, -1.0846350193023682, -0.014720000326633453, -1.3019490242004395, -0.3395490050315857, -0.4669789969921112, 1.0342299938201904, -0.11098899692296982, 0.10211999714374542, -0.23798100650310516, -2.540541887283325, -0.3259379863739...	[ -221179.109375 ]	[ -12.722636222839355, -3.423591136932373, 56.33823013305664, -14.89000129699707, 0.004354334902018309, -78.79438781738281, -0.5041624903678894, 36.67644119262695, -68.90061950683594, 28.650741577148438, -22.44720458984375, 69.4748306274414, 5.467704772949219, -17.481611251831055, 9.942783...
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11]	[ -1.0732250213623047, 0.6126120090484619, -2.607285976409912, -0.0651710033416748, 0.12070199847221375, -1.7981139421463013, 0.8553640246391296, 0.3692629933357239, 0.49184998869895935, -0.1689700037240982, -0.022398000583052635, -0.33540499210357666, 1.2546299695968628, -0.1258179992437362...	[ -221150.84375 ]	[ 10.896489143371582, -27.798845291137695, 88.53154754638672, -1.8380475044250488, 36.74169158935547, -91.40464782714844, -57.5134391784668, -20.01789093017578, -26.001983642578125, 53.37779998779297, 20.598323822021484, -7.361789226531982, 21.62472915649414, -11.505870819091797, 47.045898...
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8]	[ 1.9020689725875854, 2.759558916091919, 3.5209290981292725, 1.9587090015411377, 1.2739700078964233, 3.1588289737701416, 2.040199041366577, 3.633518934249878, 2.2725589275360107, 3.244858980178833, 0.9439399838447571, 2.3984289169311523, 3.3263590335845947, 3.3034989833831787, 1.5121589899...	[ -221173.28125 ]	[ -2.9783923625946045, 2.1630361080169678, 5.248878002166748, -3.704353094100952, -5.016587257385254, 3.1644866466522217, -3.4982454776763916, 5.803117752075195, -0.9137723445892334, 2.9242310523986816, -4.996293067932129, 0.705206573009491, 3.0809552669525146, 4.494685173034668, -3.361694...
[H:31][c:16]1[c:17]([c:20]([c:19]([c:21]([c:18]1[H:33])[C:22]([F:2])([F:3])[F:4])[H:34])/[C:11](=[N:5]\[O:9][C:23]([H:35])([H:36])[C:25]([H:39])([H:40])[C:26]([H:41])([H:42])[C:24]([H:37])([H:38])[C:10](=[O:1])[O:8][H:27])/[c:13]2[c:15]([c:14]([c:12]([n:6][n:7]2)[H:28])[H:29])[H:30])[H:32]	[ 5.032506942749023, -0.6186040043830872, -3.3757400512695312, -1.0759350061416626, -2.580615997314453, 5.401303768157959, -2.27673602104187, -0.8069319725036621, 5.196648120880127, -0.3525240123271942, -0.5199229717254639, 5.937016010284424, -0.9445210099220276, 1.6506919860839844, -0.322...	[ -845165.5 ]	[ -3.604217767715454, 4.930448055267334, -21.626319885253906, -0.13316769897937775, 26.690189361572266, 3.4440712928771973, -59.735008239746094, 12.486626625061035, -10.323094367980957, 2.358938455581665, -25.45383071899414, -22.190404891967773, 13.276851654052734, -19.998401641845703, 34....
[H:31][c:16]1[c:17]([c:20]([c:19]([c:21]([c:18]1[H:33])[C:22]([F:2])([F:3])[F:4])[H:34])/[C:11](=[N:5]\[O:9][C:23]([H:35])([H:36])[C:25]([H:39])([H:40])[C:26]([H:41])([H:42])[C:24]([H:37])([H:38])[C:10](=[O:1])[O:8][H:27])/[c:13]2[c:15]([c:14]([c:12]([n:6][n:7]2)[H:28])[H:29])[H:30])[H:32]	[ 4.0201802253723145, 3.4436891078948975, -0.723097026348114, 2.595839023590088, -4.302518844604492, -0.2551800012588501, 3.8349249362945557, -2.6293389797210693, -1.0431170463562012, 2.0040369033813477, -3.3284859657287598, -2.099311113357544, -2.1720550060272217, 0.38922300934791565, -0....	[ -845197.8125 ]	[ -37.341941833496094, -12.970037460327148, 42.00013732910156, 16.631799697875977, -2.9508445262908936, -7.088298797607422, -20.133634567260742, -18.129058837890625, -1.1025017499923706, 16.221080780029297, 15.358207702636719, 32.479000091552734, -9.77037239074707, -47.95005798339844, -4.4...
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11]	[ 1.0526310205459595, -2.725486993789673, -0.22378100454807281, 0.9347580075263977, -1.4992090463638306, 0.4532560110092163, 0.13812099397182465, 0.9004319906234741, 0.5152459740638733, 0.29315099120140076, -0.30327698588371277, -0.18301600217819214, 1.4484000205993652, -1.450577974319458, ...	[ -221180.875 ]	[ 8.166708946228027, 66.46223449707031, 35.586585998535156, -1.8931679725646973, -64.89439392089844, -36.599609375, 5.168568134307861, -56.14247131347656, -47.013694763183594, 17.228321075439453, 53.58870315551758, 44.328453063964844, -29.934980392456055, -0.7833035588264465, 2.49026203155...
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11]	[ -0.48299500346183777, 0.5150899887084961, -2.817193031311035, 0.23395000398159027, 0.6667389869689941, -1.6182060241699219, 0.7274770140647888, 0.06453800201416016, 0.7629939913749695, -0.11513900011777878, -0.035707999020814896, -0.3625819981098175, 1.4520870447158813, 1.5839200019836426,...	[ -221179.53125 ]	[ 28.44927215576172, 0.7877599000930786, 63.02476119995117, -28.701152801513672, -2.8879687786102295, -64.76851654052734, -37.63100814819336, -2.376654624938965, -36.69744873046875, 42.573875427246094, 5.216300010681152, 71.11158752441406, 5.175589561462402, -8.010354042053223, -11.0813779...
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8]	[ 1.9020689725875854, 2.759558916091919, 3.5209290981292725, 1.9587090015411377, 1.2739700078964233, 3.1588289737701416, 2.040199041366577, 3.633518934249878, 2.2725589275360107, 3.244858980178833, 0.9439399838447571, 2.3984289169311523, 3.3263590335845947, 3.3034989833831787, 1.5121589899...	[ -221172.40625 ]	[ -2.996502161026001, 2.1621716022491455, 5.316408157348633, -3.515038013458252, -4.783695697784424, 3.2527058124542236, -3.2843589782714844, 5.766111850738525, -0.7613326907157898, 2.9117777347564697, -5.35000467300415, 0.6064656376838684, 3.153153896331787, 4.524693489074707, -3.38752079...
[H:31][c:16]1[c:17]([c:20]([c:19]([c:21]([c:18]1[H:33])[C:22]([F:2])([F:3])[F:4])[H:34])/[C:11](=[N:5]\[O:9][C:23]([H:35])([H:36])[C:25]([H:39])([H:40])[C:26]([H:41])([H:42])[C:24]([H:37])([H:38])[C:10](=[O:1])[O:8][H:27])/[c:13]2[c:15]([c:14]([c:12]([n:6][n:7]2)[H:28])[H:29])[H:30])[H:32]	[ -1.6732499599456787, 3.6755340099334717, 3.5595450401306152, -0.19606299698352814, -1.0288029909133911, 3.4147140979766846, 1.8077670335769653, -0.086776003241539, 3.2714850902557373, 1.5991979837417603, -2.1540980339050293, 3.9917540550231934, -0.5669649839401245, 0.18471799790859222, -...	[ -845205.125 ]	[ 42.555294036865234, 38.87879180908203, -18.770334243774414, 18.25123405456543, 0.3672131896018982, -2.101621150970459, -17.626787185668945, -13.817241668701172, 9.827287673950195, -12.11170482635498, 17.404695510864258, -20.879894256591797, -12.648323059082031, -22.833263397216797, -4.08...
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11]	[ 0.03435700014233589, -0.6354740262031555, -2.6227200031280518, -0.5399630069732666, 0.22699500620365143, -1.6231759786605835, -0.6397659778594971, -0.8284990191459656, 0.5585560202598572, -0.11449400335550308, 0.13513000309467316, -0.2097419947385788, -1.6092480421066284, 1.162503957748413...	[ -221154.234375 ]	[ -31.17767333984375, 47.26567840576172, 100.5015869140625, 42.743247985839844, -87.69676208496094, -92.5067367553711, 23.34357452392578, -6.809193134307861, 27.592729568481445, -9.645965576171875, -30.655838012695312, 21.601726531982422, 61.3311882019043, 64.2429428100586, 124.07363891601...
[H:10][C:1](=[C:2]([C:4](=[C:3]([H:12])[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11]	[ 1.1317269802093506, -0.07485199719667435, -2.4422030448913574, 1.3015849590301514, 0.2427770048379898, -1.1803059577941895, -0.16570599377155304, 1.0830869674682617, 0.6081609725952148, 0.10509400069713593, 0.020716000348329544, -0.20802299678325653, 2.720623016357422, 0.7574179768562317, ...	[ -221161.359375 ]	[ -50.01543426513672, -31.649398803710938, 8.317376136779785, 14.1237154006958, -11.551981925964355, 17.977066040039062, 30.759143829345703, -62.010005950927734, -16.421875, 18.10492706298828, 51.9561767578125, 18.763986587524414, -49.90866470336914, 9.381429672241211, 0.7960760593414307, ...
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8]	[ 1.9020689725875854, 2.759558916091919, 3.5209290981292725, 1.9587090015411377, 1.2739700078964233, 3.1588289737701416, 2.040199041366577, 3.633518934249878, 2.2725589275360107, 3.244858980178833, 0.9439399838447571, 2.3984289169311523, 3.3263590335845947, 3.3034989833831787, 1.5121589899...	[ -221172.1875 ]	[ -3.0013177394866943, 2.1609537601470947, 5.328454971313477, -3.462381601333618, -4.7352752685546875, 3.2791247367858887, -3.233599901199341, 5.765068054199219, -0.725103497505188, 2.903317928314209, -5.421346187591553, 0.5795036554336548, 3.1700246334075928, 4.528615951538086, -3.3908090...
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8]	[ 1.9020689725875854, 2.759558916091919, 3.5209290981292725, 1.9587090015411377, 1.2739700078964233, 3.1588289737701416, 2.040199041366577, 3.633518934249878, 2.2725589275360107, 3.244858980178833, 0.9439399838447571, 2.3984289169311523, 3.3263590335845947, 3.3034989833831787, 1.5121589899...	[ -221169.234375 ]	[ -2.5151312351226807, 2.1750271320343018, 5.210944652557373, -5.54184103012085, -6.263890743255615, 3.4397099018096924, -4.604349613189697, 6.634634494781494, -1.5080370903015137, 4.865090370178223, -3.428980588912964, 2.485940933227539, 3.187871217727661, 4.283698081970215, -2.9588203430...
[H:10][C:1](=[C:2]([C:4](=[C:3]([H:12])[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11]	[ -1.9552940130233765, 1.9083600044250488, -0.07079900056123734, -0.6055349707603455, 1.484254002571106, -0.3231950104236603, -0.7225549817085266, -0.9703009724617004, -0.0001900000061141327, 0.031207000836730003, 0.1920270025730133, -0.004776999820023775, 0.1602409929037094, 2.6066279411315...	[ -221137.75 ]	[ 70.82298278808594, -44.295127868652344, 8.330313682556152, -111.28670501708984, 49.113014221191406, 38.8547477722168, 11.765730857849121, 25.742534637451172, -0.3639308512210846, -37.1855354309082, -35.82614517211914, 2.2737905979156494, 79.38672637939453, -67.25613403320312, -48.7825355...
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11]	[ 0.11772699654102325, -2.766597032546997, 0.842894971370697, 0.0028210000600665808, -1.416524052619934, 1.1533199548721313, 0.019829999655485153, -0.5332149863243103, -1.130010962486267, -0.35260701179504395, -0.4083859920501709, 0.19757099449634552, 0.1732500046491623, -1.0444769859313965,...	[ -221180.890625 ]	[ -4.981184959411621, 60.76524353027344, 2.215463399887085, 4.219173908233643, -92.5340576171875, 3.8596673011779785, -26.2872314453125, 12.84439468383789, 63.1705436706543, 4.9153242111206055, 23.729421615600586, -73.2125473022461, 14.728507041931152, 9.914403915405273, 0.5687980055809021...
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8]	[ 1.9020689725875854, 2.759558916091919, 3.5209290981292725, 1.9587090015411377, 1.2739700078964233, 3.1588289737701416, 2.040199041366577, 3.633518934249878, 2.2725589275360107, 3.244858980178833, 0.9439399838447571, 2.3984289169311523, 3.3263590335845947, 3.3034989833831787, 1.5121589899...	[ -221163.078125 ]	[ -2.247779607772827, 2.180058479309082, 5.240719318389893, -6.1947245597839355, -6.620232582092285, 4.404580593109131, -5.041606903076172, 7.3518757820129395, -1.5755648612976074, 6.903341293334961, -2.5030629634857178, 4.290260314941406, 3.2562100887298584, 4.153356075286865, -2.79107522...
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11]	[ -1.307386040687561, 0.924780011177063, 2.2177860736846924, -1.23089599609375, -0.15968899428844452, 1.3425559997558594, 0.8966169953346252, 0.6242849826812744, 0.3258900046348572, -0.17273899912834167, -0.2602970004081726, 0.31126898527145386, -2.36600399017334, -1.1569620370864868, 1.41...	[ -221175.46875 ]	[ -7.814035415649414, -52.47374725341797, -16.90760040283203, -16.81212043762207, 65.75247955322266, 44.929386138916016, -41.690818786621094, -24.979524612426758, -5.775237560272217, 49.1878662109375, 18.05417823791504, -10.026883125305176, 2.9028258323669434, -4.658163547515869, 14.393218...
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39]	[ -2.4521360397338867, 2.269015073776245, -2.672278881072998, -0.5174499750137329, 1.7110589742660522, -1.3768609762191772, 7.906264781951904, -0.6628159880638123, 1.1348730325698853, 7.246328830718994, 0.09561999887228012, -0.7763940095901489, 6.124652862548828, -1.5404200553894043, 0.219...	[ -1160217.375 ]	[ -20.45352554321289, 10.499255180358887, 21.43165397644043, -53.236873626708984, 25.584306716918945, 36.301910400390625, -24.654354095458984, 7.2877607345581055, -7.126892566680908, -21.958009719848633, -6.563663005828857, 18.76106834411621, 10.303693771362305, 13.526415824890137, -4.4728...
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39]	[ -4.134068012237549, 2.89936900138855, 3.084749937057495, -4.715479850769043, 0.9192429780960083, 4.3562397956848145, 7.360055923461914, 2.0478549003601074, -1.2229640483856201, 7.487657070159912, 0.12756900489330292, 0.030306000262498856, 8.852391242980957, 0.5925229787826538, -1.6073280...	[ -1160221.875 ]	[ 25.005311965942383, 9.803031921386719, -0.9773631691932678, 58.59368896484375, 7.225228786468506, -31.514598846435547, -17.55657196044922, -55.29461669921875, 13.54619312286377, -7.354797840118408, 20.79629898071289, -24.276453018188477, -19.585500717163086, -19.81944465637207, 1.5642948...
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39]	[ 4.267003059387207, -2.5637929439544678, 4.297513008117676, 1.9427909851074219, -3.0261919498443604, 5.027378082275391, -1.268772006034851, 6.161725997924805, -4.608631134033203, -0.2885090112686157, 4.74016809463501, -3.4858291149139404, -2.5204579830169678, 4.885181903839111, -3.1041710...	[ -1160191.125 ]	[ -13.23141860961914, 30.06643295288086, -2.0681312084198, 50.081787109375, 72.47073364257812, -7.600984573364258, -51.740230560302734, -16.997722625732422, 8.099564552307129, -47.47446823120117, -26.618974685668945, -7.076972961425781, 46.61237335205078, 0.3981631398200989, -63.6310501098...
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11]	[ -2.581033945083618, -0.09504300355911255, -1.1230939626693726, -1.5429860353469849, -0.7334529757499695, -0.4735260009765625, -0.021769000217318535, 1.2665499448776245, -0.4744490087032318, -0.29517900943756104, -0.044130999594926834, -0.03883799910545349, -1.7699819803237915, -2.228471040...	[ -221176.984375 ]	[ 52.327064514160156, -13.427270889282227, 29.4959659576416, -61.749080657958984, 12.702383041381836, -26.937013626098633, -13.543007850646973, -58.97566223144531, 23.94719886779785, 25.212467193603516, 71.03626251220703, -33.33844757080078, 22.16152572631836, 8.010916709899902, -32.539623...
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8]	[ 1.9020689725875854, 2.759558916091919, 3.5209290981292725, 1.9587090015411377, 1.2739700078964233, 3.1588289737701416, 2.040199041366577, 3.633518934249878, 2.2725589275360107, 3.244858980178833, 0.9439399838447571, 2.3984289169311523, 3.3263590335845947, 3.3034989833831787, 1.5121589899...	[ -221172.015625 ]	[ -3.0000691413879395, 2.1591808795928955, 5.341973304748535, -3.4408388137817383, -4.699195384979248, 3.295229434967041, -3.1880786418914795, 5.765590190887451, -0.6922645568847656, 2.906397581100464, -5.480136871337891, 0.5637915134429932, 3.1869118213653564, 4.530205249786377, -3.391946...
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39]	[ 0.2613460123538971, -5.199745178222656, -2.219407081604004, 0.5500800013542175, -3.3514130115509033, -3.7266008853912354, -1.5507769584655762, 4.879018783569336, 5.086517810821533, -2.3768539428710938, 6.5213799476623535, 3.987281084060669, -2.0027549266815186, 4.59491491317749, 2.950902...	[ -1160268.25 ]	[ -28.890714645385742, -11.481704711914062, 14.546466827392578, -45.454017639160156, 5.751777648925781, 29.14678192138672, 7.875317573547363, -3.685336112976074, -12.12889289855957, 15.484762191772461, -15.421439170837402, -13.858559608459473, 20.931289672851562, 27.85550308227539, 24.1544...
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39]	[ -1.851820945739746, -4.72151517868042, 0.8080030083656311, -1.8466529846191406, -3.3133299350738525, -1.155769944190979, 0.9734119772911072, 5.84446907043457, 2.472970962524414, 2.257416009902954, 6.492359161376953, 4.142405033111572, 2.043415069580078, 4.3517560958862305, 3.815960884094...	[ -1160256.125 ]	[ -5.633329391479492, 38.3210334777832, 17.516040802001953, -11.696757316589355, 22.635395050048828, 24.691143035888672, 48.07945251464844, -18.689083099365234, 21.7301082611084, -5.706668853759766, -6.196086883544922, -10.494781494140625, -2.628248929977417, 37.14485168457031, -30.8966999...

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