PC-Compounds ::= { { id { id cid 40785832 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 11, 12, 16, 22, 15, 50, 27, 32, 27, 7, 8, 9, 34, 10, 13, 35, 11, 36, 37, 12, 38, 39, 14, 15, 40, 41, 42, 43, 20, 21, 16, 18, 17, 19, 19, 23, 22, 27, 24, 25, 44, 26, 45, 29, 30, 46, 31, 47, 28, 48, 28, 49, 51, 52, 53, 54, 31, 55, 56, 33, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 10, bottom 13, below 35, parity clockwise, type tetrahedral } }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 35113, 10, -4 }, { -27455, 10, -4 }, { -6895, 10, -4 }, { 14962, 10, -4 }, { 13509, 10, -4 }, { 1746, 10, -3 }, { 10324, 10, -4 }, { 32449, 10, -4 }, { 1373, 10, -3 }, { -4372, 10, -4 }, { 38738, 10, -4 }, { 20989, 10, -4 }, { 13582, 10, -4 }, { -10097, 10, -4 }, { -12643, 10, -4 }, { -23826, 10, -4 }, { -26495, 10, -4 }, { -5228, 10, -4 }, { -32417, 10, -4 }, { 13445, 10, -4 }, { 16695, 10, -4 }, { -16141, 10, -4 }, { -34832, 10, -4 }, { -46258, 10, -4 }, { 16421, 10, -4 }, { 19671, 10, -4 }, { 8226, 10, -4 }, { 19535, 10, -4 }, { -17857, 10, -4 }, { -48589, 10, -4 }, { -54273, 10, -4 }, { 28523, 10, -4 }, { 34008, 10, -4 }, { 14328, 10, -4 }, { 15184, 10, -4 }, { 35283, 10, -4 }, { 35636, 10, -4 }, { 16827, 10, -4 }, { 2951, 10, -4 }, { 49646, 10, -4 }, { 35818, 10, -4 }, { 17701, 10, -4 }, { 18924, 10, -4 }, { 1102, 10, -3 }, { 16965, 10, -4 }, { -3101, 10, -3 }, { -50816, 10, -4 }, { 1631, 10, -3 }, { 22096, 10, -4 }, { -13104, 10, -4 }, { 21852, 10, -4 }, { -15356, 10, -4 }, { -28177, 10, -4 }, { -11356, 10, -4 }, { -54893, 10, -4 }, { -64969, 10, -4 }, { 28837, 10, -4 }, { 34479, 10, -4 }, { 33639, 10, -4 }, { 27971, 10, -4 }, { 44359, 10, -4 } }, y { { -1164, 10, -4 }, { -23162, 10, -4 }, { 25304, 10, -4 }, { -30538, 10, -4 }, { -22976, 10, -4 }, { 7115, 10, -4 }, { 5878, 10, -4 }, { 7888, 10, -4 }, { -3976, 10, -4 }, { 3293, 10, -4 }, { 965, 10, -3 }, { -1607, 10, -4 }, { 17428, 10, -4 }, { -8978, 10, -4 }, { 13405, 10, -4 }, { -10676, 10, -4 }, { 11559, 10, -4 }, { -21179, 10, -4 }, { -74, 10, -3 }, { 15407, 10, -4 }, { 3, 10, 0 }, { -29419, 10, -4 }, { 21618, 10, -4 }, { -2862, 10, -4 }, { 25957, 10, -4 }, { 40551, 10, -4 }, { -24764, 10, -4 }, { 3853, 10, -3 }, { -43171, 10, -4 }, { 195, 10, -2 }, { 7319, 10, -4 }, { -34562, 10, -4 }, { -40624, 10, -4 }, { 15793, 10, -4 }, { -2761, 10, -4 }, { 16211, 10, -4 }, { -1552, 10, -4 }, { -13407, 10, -4 }, { -3842, 10, -4 }, { 9629, 10, -4 }, { 19161, 10, -4 }, { 7667, 10, -4 }, { -9844, 10, -4 }, { 5672, 10, -4 }, { 32172, 10, -4 }, { 31256, 10, -4 }, { -123, 10, -2 }, { 24385, 10, -4 }, { 50344, 10, -4 }, { 32596, 10, -4 }, { 46746, 10, -4 }, { -50365, 10, -4 }, { -4501, 10, -3 }, { -45081, 10, -4 }, { 27384, 10, -4 }, { 5771, 10, -4 }, { -4195, 10, -3 }, { -25816, 10, -4 }, { -33369, 10, -4 }, { -4922, 10, -3 }, { -43875, 10, -4 } }, z { { 32562, 10, -4 }, { -6319, 10, -4 }, { 886, 10, -3 }, { -1984, 10, -4 }, { -23677, 10, -4 }, { 11961, 10, -4 }, { -1195, 10, -4 }, { 10247, 10, -4 }, { 21515, 10, -4 }, { 111, 10, -4 }, { 23963, 10, -4 }, { 34651, 10, -4 }, { -10631, 10, -4 }, { -3651, 10, -4 }, { 5242, 10, -4 }, { -2149, 10, -4 }, { 6708, 10, -4 }, { -9042, 10, -4 }, { 2965, 10, -4 }, { -24431, 10, -4 }, { -5455, 10, -4 }, { -10461, 10, -4 }, { 1183, 10, -3 }, { 4321, 10, -4 }, { -33057, 10, -4 }, { -14078, 10, -4 }, { -12496, 10, -4 }, { -2788, 10, -3 }, { -15395, 10, -4 }, { 13176, 10, -4 }, { 9439, 10, -4 }, { -4196, 10, -4 }, { 8545, 10, -4 }, { 16502, 10, -4 }, { -5739, 10, -4 }, { 3812, 10, -4 }, { 5677, 10, -4 }, { 16962, 10, -4 }, { 2328, 10, -3 }, { 23061, 10, -4 }, { 28574, 10, -4 }, { 39491, 10, -4 }, { 41556, 10, -4 }, { -286, 10, -2 }, { 5169, 10, -4 }, { 15074, 10, -4 }, { 1454, 10, -4 }, { -43802, 10, -4 }, { -10055, 10, -4 }, { 7311, 10, -4 }, { -34594, 10, -4 }, { -7539, 10, -4 }, { -18547, 10, -4 }, { -2399, 10, -3 }, { 17196, 10, -4 }, { 10532, 10, -4 }, { -12275, 10, -4 }, { -7027, 10, -4 }, { 16738, 10, -4 }, { 11635, 10, -4 }, { 7184, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "026E57A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 961474, 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 { 55945, 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 { "11049842 53 18271822244887135886", "11421498 54 17250896230948320579", "11640471 11 17826802730617952277", "12422481 6 18125414463920918506", "12788726 201 17547576332458358671", "13140716 1 17624403582742833547", "13726171 33 17765742473783332785", "14178342 30 18200016486341491851", "14856354 85 16763909320388483840", "14955137 171 18260557722950020976", "15463212 79 17977686512295424901", "16114785 44 15764378388895355016", "17980427 23 18263629809571582648", "1813 80 17895755080432657912", "18681886 176 18339095850974738028", "19319366 153 16672446496691651994", "20642791 178 18051726289880538189", "20642791 239 17834725622355084742", "20691752 17 18189037721231243578", "20739085 24 18267311919662719771", "21033648 29 18129362826960719649", "21756936 100 17029966918562669028", "23366157 5 18261974989143036119", "23419403 2 17623547771447919036", "23559900 14 18196669401938705289", "3380486 145 17825914144986621524", "376196 1 15912743039131356225", "394222 165 18115325486763317249", "469060 322 17247186272758007664", "5265222 85 17843674716067643352" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6448, 10, -1 }, { 726, 10, -2 }, { 553, 10, -2 }, { 305, 10, -2 }, { 824, 10, -2 }, { 24, 10, -1 }, { 7, 10, -1 }, { -143, 10, -2 }, { 433, 10, -2 }, { -366, 10, -2 }, { -419, 10, -2 }, { -371, 10, -2 }, { -121, 10, -2 }, { -323, 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 { 1422486, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 348, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 4, 3, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.56", "10 -0.14", "11 0.28", "12 0.28", "13 -0.14", "15 0.08", "16 0.14", "18 -0.09", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.04", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.81", "28 -0.15", "29 0.18", "3 -0.53", "30 -0.15", "31 -0.15", "32 0.28", "34 0.45", "4 -0.43", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.45", "51 0.15", "55 0.15", "56 0.15", "6 -0.96", "7 0.79", "8 0.5", "9 0.5" } }, { 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 { 72, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "5 2 14 16 18 22 rings", "6 1 6 8 9 11 12 rings", "6 10 14 15 16 17 19 rings", "6 13 20 21 25 26 28 rings", "6 17 19 23 24 30 31 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }