PC-Compounds ::= { { id { id cid 10739807 }, 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 }, element { o, 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, 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 }, isotope { { aid 49, value 3 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 21, 22, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 26, 19, 27, 20, 28, 24, 29, 21, 22, 8, 22, 35, 9, 11, 30, 10, 31, 32, 12, 33, 34, 14, 17, 13, 16, 14, 15, 18, 19, 20, 36, 21, 37, 23, 38, 20, 24, 25, 24, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 11, below 30, 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 }, conformers { { x { { 6704, 10, -4 }, { 34031, 10, -4 }, { 49051, 10, -4 }, { -50498, 10, -4 }, { -46526, 10, -4 }, { -12725, 10, -4 }, { 2464, 10, -4 }, { -6359, 10, -4 }, { 1161, 10, -4 }, { 8374, 10, -4 }, { -145, 10, -2 }, { 15179, 10, -4 }, { 7459, 10, -4 }, { -7439, 10, -4 }, { 139, 10, -2 }, { 29159, 10, -4 }, { -27358, 10, -4 }, { -13308, 10, -4 }, { 27828, 10, -4 }, { 35438, 10, -4 }, { -37605, 10, -4 }, { -1552, 10, -4 }, { -27219, 10, -4 }, { -37975, 10, -4 }, { 9476, 10, -4 }, { 358, 10, -3 }, { 37034, 10, -4 }, { 56091, 10, -4 }, { -53864, 10, -4 }, { -13172, 10, -4 }, { 8491, 10, -4 }, { -5957, 10, -4 }, { 15599, 10, -4 }, { 126, 10, -3 }, { 11999, 10, -4 }, { 34591, 10, -4 }, { -31235, 10, -4 }, { -7072, 10, -4 }, { -28827, 10, -4 }, { 1813, 10, -3 }, { 12394, 10, -4 }, { 6012, 10, -4 }, { -1827, 10, -4 }, { 12706, 10, -4 }, { -2832, 10, -4 }, { 43867, 10, -4 }, { 27866, 10, -4 }, { 41906, 10, -4 }, { 54152, 10, -4 }, { 66782, 10, -4 }, { 54107, 10, -4 }, { -46962, 10, -4 }, { -54164, 10, -4 }, { -63872, 10, -4 } }, y { { 16837, 10, -4 }, { 17745, 10, -4 }, { 5446, 10, -4 }, { 17866, 10, -4 }, { -3677, 10, -4 }, { -3608, 10, -3 }, { -24458, 10, -4 }, { -21798, 10, -4 }, { -22141, 10, -4 }, { -9379, 10, -4 }, { -9159, 10, -4 }, { -1972, 10, -4 }, { 4384, 10, -4 }, { 3745, 10, -4 }, { 10957, 10, -4 }, { -1511, 10, -4 }, { -10832, 10, -4 }, { 15703, 10, -4 }, { 11346, 10, -4 }, { 5143, 10, -4 }, { -735, 10, -4 }, { -31389, 10, -4 }, { 18821, 10, -4 }, { 12237, 10, -4 }, { -32513, 10, -4 }, { 8742, 10, -4 }, { 31559, 10, -4 }, { -1145, 10, -4 }, { 26258, 10, -4 }, { -30417, 10, -4 }, { -3032, 10, -3 }, { -24828, 10, -4 }, { -12004, 10, -4 }, { -261, 10, -3 }, { -20988, 10, -4 }, { -6595, 10, -4 }, { -20975, 10, -4 }, { 24629, 10, -4 }, { 28325, 10, -4 }, { -37525, 10, -4 }, { -22545, 10, -4 }, { -38351, 10, -4 }, { 14912, 10, -4 }, { 5012, 10, -4 }, { 356, 10, -4 }, { 32938, 10, -4 }, { 37316, 10, -4 }, { 35233, 10, -4 }, { -11926, 10, -4 }, { 142, 10, -4 }, { 3485, 10, -4 }, { 34733, 10, -4 }, { 20806, 10, -4 }, { 30297, 10, -4 } }, z { { -15382, 10, -4 }, { -16311, 10, -4 }, { 3369, 10, -4 }, { 7356, 10, -4 }, { -9639, 10, -4 }, { -16092, 10, -4 }, { -2834, 10, -4 }, { 8367, 10, -4 }, { 21867, 10, -4 }, { 26396, 10, -4 }, { 5438, 10, -4 }, { 15187, 10, -4 }, { 5235, 10, -4 }, { 5899, 10, -4 }, { -5367, 10, -4 }, { 14427, 10, -4 }, { 1834, 10, -4 }, { 7889, 10, -4 }, { -5985, 10, -4 }, { 39, 10, -2 }, { -1703, 10, -4 }, { -14088, 10, -4 }, { 9839, 10, -4 }, { 5443, 10, -4 }, { -2427, 10, -3 }, { -26677, 10, -4 }, { -14486, 10, -4 }, { 13875, 10, -4 }, { -3487, 10, -4 }, { 877, 10, -3 }, { 21532, 10, -4 }, { 29787, 10, -4 }, { 34228, 10, -4 }, { 3131, 10, -3 }, { -2469, 10, -4 }, { 22323, 10, -4 }, { 925, 10, -4 }, { 8654, 10, -4 }, { 14928, 10, -4 }, { -19842, 10, -4 }, { -27689, 10, -4 }, { -32842, 10, -4 }, { -33907, 10, -4 }, { -31431, 10, -4 }, { -23804, 10, -4 }, { -6047, 10, -4 }, { -12868, 10, -4 }, { -23559, 10, -4 }, { 13894, 10, -4 }, { 11881, 10, -4 }, { 23602, 10, -4 }, { -4277, 10, -4 }, { -12978, 10, -4 }, { -1667, 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 "00A3E05F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1348839, 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 { 5078, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10863032 1 17605279673409624370", "11370993 70 18131351903851228526", "12156800 1 14546724090702344814", "12236239 1 18260263044763781745", "12422481 6 18121764055183352458", "12788726 201 17978512271081488174", "13140716 1 17313671576622029720", "133893 2 17838924558603692723", "13583140 156 17059203929899305594", "16752209 62 18270391806456555219", "16945 1 18261404372519984874", "17980427 23 18333730225873053405", "18681886 176 18341039783237445328", "20511986 3 18116981381576810936", "20691752 17 17823426989275683251", "22149856 69 18128272104165067577", "23419403 2 16906348370953059111", "23559900 14 18129677317772468716", "23598288 3 18119257396083659146", "298252 57 18412826914594744594", "38695281 34 18342736269913363007", "4017518 198 17988647364152565286", "404807 14 16692753939876465334", "474 4 18040437663985416105", "59755656 215 18266461992668582540", "9999458 23 17095530552149803722" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55661, 10, -2 }, { 867, 10, -2 }, { 362, 10, -2 }, { 23, 10, -1 }, { 212, 10, -2 }, { 201, 10, -2 }, { -59, 10, -2 }, { -726, 10, -2 }, { 107, 10, -2 }, { 6, 10, -1 }, { -228, 10, -2 }, { -134, 10, -2 }, { 11, 10, -1 }, { -144, 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 { 1190616, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3051, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 29, 22, 8, 11, 31, 33, 19, 9, 3, 20, 12, 23, 30, 28, 32, 25, 16, 6, 7, 4, 5, 26, 13, 17, 15, 1, 18, 14, 27, 10, 24, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 0.14", "11 -0.14", "12 -0.14", "13 0.03", "14 -0.03", "15 0.08", "16 -0.15", "17 -0.14", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 0.54", "22 0.57", "23 -0.15", "24 0.09", "25 0.06", "26 0.28", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "5 -0.57", "6 -0.57", "7 -0.73", "8 0.44" } }, { 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 { 66, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 12 13 15 16 19 20 rings", "7 11 14 17 18 21 23 24 rings", "7 8 9 10 11 12 13 14 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 2 } } }