PC-Compounds ::= { { id { id cid 24979711 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, element { cl, cl, f, f, f, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 25 }, aid2 { 24, 25, 23, 23, 23, 7, 10, 12, 14, 13, 15, 26, 36, 37, 11, 13, 14, 17, 15, 27, 28, 16, 18, 29, 30, 21, 22, 20, 31, 19, 32, 20, 23, 33, 25, 34, 24, 35, 26, 26 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 48304, 10, -4 }, { 30409, 10, -4 }, { -42764, 10, -4 }, { -54861, 10, -4 }, { -51648, 10, -4 }, { -7489, 10, -4 }, { -20659, 10, -4 }, { 19777, 10, -4 }, { 46838, 10, -4 }, { -383, 10, -4 }, { -10106, 10, -4 }, { -893, 10, -4 }, { 1398, 10, -3 }, { -22774, 10, -4 }, { 11292, 10, -4 }, { 22508, 10, -4 }, { -8421, 10, -4 }, { -34797, 10, -4 }, { -33214, 10, -4 }, { -20643, 10, -4 }, { 22583, 10, -4 }, { 30503, 10, -4 }, { -45411, 10, -4 }, { 38571, 10, -4 }, { 30651, 10, -4 }, { 38646, 10, -4 }, { -7968, 10, -4 }, { 2016, 10, -4 }, { 17336, 10, -4 }, { 8181, 10, -4 }, { 895, 10, -4 }, { -44403, 10, -4 }, { -20258, 10, -4 }, { 16387, 10, -4 }, { 30395, 10, -4 }, { 46872, 10, -4 }, { 52622, 10, -4 } }, y { { -14714, 10, -4 }, { -23382, 10, -4 }, { -29953, 10, -4 }, { -12633, 10, -4 }, { -18077, 10, -4 }, { 26885, 10, -4 }, { 2531, 10, -3 }, { 281, 10, -2 }, { -29568, 10, -4 }, { 15659, 10, -4 }, { 6006, 10, -4 }, { 39648, 10, -4 }, { 16635, 10, -4 }, { 12348, 10, -4 }, { 40134, 10, -4 }, { 463, 10, -3 }, { -7276, 10, -4 }, { 5028, 10, -4 }, { -8458, 10, -4 }, { -1429, 10, -3 }, { -2957, 10, -4 }, { 877, 10, -4 }, { -17138, 10, -4 }, { -10465, 10, -4 }, { -143, 10, -2 }, { -18053, 10, -4 }, { 4764, 10, -3 }, { 40394, 10, -4 }, { 48918, 10, -4 }, { 41242, 10, -4 }, { -12004, 10, -4 }, { 9369, 10, -4 }, { -24786, 10, -4 }, { 17, 10, -4 }, { 6804, 10, -4 }, { -35057, 10, -4 }, { -32274, 10, -4 } }, z { { 2374, 10, -3 }, { -27099, 10, -4 }, { 591, 10, -3 }, { 10814, 10, -4 }, { -9992, 10, -4 }, { -3577, 10, -4 }, { -5321, 10, -4 }, { 2892, 10, -4 }, { -2522, 10, -4 }, { -286, 10, -4 }, { 918, 10, -4 }, { -52, 10, -2 }, { 117, 10, -3 }, { -2439, 10, -4 }, { 3994, 10, -4 }, { 214, 10, -4 }, { 4831, 10, -4 }, { -2248, 10, -4 }, { 154, 10, -3 }, { 4946, 10, -4 }, { -11489, 10, -4 }, { 11011, 10, -4 }, { 2083, 10, -4 }, { 10104, 10, -4 }, { -12395, 10, -4 }, { -1599, 10, -4 }, { -2792, 10, -4 }, { -15734, 10, -4 }, { 1494, 10, -4 }, { 14456, 10, -4 }, { 7582, 10, -4 }, { -4714, 10, -4 }, { 7858, 10, -4 }, { -19924, 10, -4 }, { 20135, 10, -4 }, { -11015, 10, -4 }, { 532, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017D28FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 831622, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40836, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10906281 52 17826807124142837449", "10928967 22 18187096069680398531", "1100329 8 18338518517761560921", "11582403 64 15964482552089800680", "12107183 9 18341629083780286593", "12160290 23 17756162097714452976", "12363563 72 18408608049913698834", "12422481 6 18058192569672413755", "12553582 1 18336841804913638890", "12623949 98 17685797000702943387", "12788726 201 18189064122478841546", "12990986 174 18335978654189749578", "13140716 1 18411133598026839617", "13782708 43 17677896932706612651", "138480 1 14590955909804489960", "14790565 3 17474110895533752185", "14863182 85 17975701910881903516", "14866123 147 18051415072308303753", "15042514 8 18264773147298672641", "15324884 4 17700675282938164348", "15420108 30 17626376080569301336", "16752209 62 17900544467337267948", "17492 89 18267589198815682539", "17974551 9 16125860136475810458", "1813 80 18340218439782886143", "1979834 28 17918280882388508623", "20403669 9 18410292514818341623", "20600515 1 18194395602860126396", "20645477 70 18194402427578113431", "21279426 13 18260817203942164149", "21452121 199 18335422378753169404", "21781051 124 17611213475946565681", "23184049 29 18408037394910527576", "23366157 5 17970915685395132077", "23557571 272 18055631716438054388", "23559900 14 18410004455419382865", "3004659 81 18040719143209737846", "314173 41 18336836384686140131", "335352 9 18335978684814053789", "3380486 145 17559082459897897116", "3421961 26 18339081613278957993", "463206 1 18187082853839311899", "50009960 94 17754429546541399883", "5104073 3 18268156529898958083", "613672 6 18339627963036301646", "633830 44 10881394352988082731", "7364860 26 18123755510800636256", "81228 2 17982459196156317992", "9709674 26 18264490757662544627", "9841814 1 18335988669905816858" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49706, 10, -2 }, { 985, 10, -2 }, { 44, 10, -1 }, { 152, 10, -2 }, { 399, 10, -2 }, { 398, 10, -2 }, { 31, 10, -2 }, { -1143, 10, -2 }, { -214, 10, -2 }, { 8, 10, -1 }, { 56, 10, -2 }, { -236, 10, -2 }, { -121, 10, -2 }, { 122, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1091929, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 273, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 -0.24", "12 0.26", "13 0.45", "14 0.29", "15 0.25", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 1.16", "24 0.18", "25 0.18", "26 0.1", "3 -0.34", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.4", "4 -0.34", "5 -0.34", "6 0.31", "7 -0.71", "8 -0.7", "9 -0.9" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "1 9 donor", "5 6 7 10 11 14 rings", "6 11 14 17 18 19 20 rings", "6 16 21 22 24 25 26 rings", "6 6 8 10 12 13 15 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }