PC-Compounds ::= { { id { id cid 55614787 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 9, 16, 13, 18, 10, 21, 22, 6, 10, 31, 7, 8, 28, 9, 29, 30, 32, 33, 34, 12, 11, 13, 14, 15, 35, 17, 19, 36, 16, 37, 39, 20, 38, 21, 40, 41, 20, 42, 43, 44, 45, 23, 24, 25, 46, 26, 47, 27, 48, 27, 49, 50 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 8, below 28, parity any, 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 }, conformers { { x { { 3855, 10, -4 }, { -16581, 10, -4 }, { -9241, 10, -4 }, { 10293, 10, -4 }, { -14572, 10, -4 }, { -3725, 10, -4 }, { 654, 10, -4 }, { -795, 10, -3 }, { 924, 10, -3 }, { -16412, 10, -4 }, { -27872, 10, -4 }, { 21839, 10, -4 }, { -27487, 10, -4 }, { -39117, 10, -4 }, { 24358, 10, -4 }, { 13118, 10, -4 }, { -38346, 10, -4 }, { -9812, 10, -4 }, { -49977, 10, -4 }, { -49591, 10, -4 }, { 493, 10, -3 }, { 2356, 10, -3 }, { 3111, 10, -3 }, { 29516, 10, -4 }, { 44617, 10, -4 }, { 43022, 10, -4 }, { 50572, 10, -4 }, { 4733, 10, -4 }, { 654, 10, -3 }, { -8038, 10, -4 }, { -20789, 10, -4 }, { -10932, 10, -4 }, { 257, 10, -4 }, { -16493, 10, -4 }, { 28408, 10, -4 }, { -39978, 10, -4 }, { 33256, 10, -4 }, { -3823, 10, -3 }, { 10301, 10, -4 }, { -14111, 10, -4 }, { -10954, 10, -4 }, { -58769, 10, -4 }, { -58062, 10, -4 }, { 9954, 10, -4 }, { 5808, 10, -4 }, { 27157, 10, -4 }, { 23671, 10, -4 }, { 50507, 10, -4 }, { 47653, 10, -4 }, { 61088, 10, -4 } }, y { { 22902, 10, -4 }, { -23551, 10, -4 }, { -3339, 10, -4 }, { -17637, 10, -4 }, { 17301, 10, -4 }, { 24672, 10, -4 }, { 36441, 10, -4 }, { 29597, 10, -4 }, { 32166, 10, -4 }, { 3726, 10, -4 }, { -2432, 10, -4 }, { 35733, 10, -4 }, { -15797, 10, -4 }, { 5344, 10, -4 }, { 28179, 10, -4 }, { 20531, 10, -4 }, { -21387, 10, -4 }, { -29156, 10, -4 }, { -247, 10, -4 }, { -13612, 10, -4 }, { -30526, 10, -4 }, { -17066, 10, -4 }, { -28779, 10, -4 }, { -4773, 10, -4 }, { -28198, 10, -4 }, { -419, 10, -3 }, { -15902, 10, -4 }, { 17812, 10, -4 }, { 43539, 10, -4 }, { 41932, 10, -4 }, { 22465, 10, -4 }, { 21235, 10, -4 }, { 34871, 10, -4 }, { 36427, 10, -4 }, { 42876, 10, -4 }, { 15684, 10, -4 }, { 28282, 10, -4 }, { -31806, 10, -4 }, { 13282, 10, -4 }, { -38978, 10, -4 }, { -2264, 10, -3 }, { 578, 10, -3 }, { -17974, 10, -4 }, { -35082, 10, -4 }, { -36879, 10, -4 }, { -38663, 10, -4 }, { 4366, 10, -4 }, { -37311, 10, -4 }, { 5384, 10, -4 }, { -15448, 10, -4 } }, z { { -14115, 10, -4 }, { 2228, 10, -4 }, { 17819, 10, -4 }, { -2985, 10, -4 }, { 8695, 10, -4 }, { 1477, 10, -3 }, { 5911, 10, -4 }, { 28578, 10, -4 }, { -5755, 10, -4 }, { 10782, 10, -4 }, { 361, 10, -3 }, { -9967, 10, -4 }, { -361, 10, -4 }, { 843, 10, -4 }, { -21666, 10, -4 }, { -23769, 10, -4 }, { -7098, 10, -4 }, { -9003, 10, -4 }, { -5895, 10, -4 }, { -9865, 10, -4 }, { -5717, 10, -4 }, { 391, 10, -4 }, { 1011, 10, -4 }, { 3206, 10, -4 }, { 4447, 10, -4 }, { 6642, 10, -4 }, { 7263, 10, -4 }, { 16143, 10, -4 }, { 11865, 10, -4 }, { 2084, 10, -4 }, { 2564, 10, -4 }, { 34997, 10, -4 }, { 33549, 10, -4 }, { 27896, 10, -4 }, { -5212, 10, -4 }, { 4049, 10, -4 }, { -27793, 10, -4 }, { -1018, 10, -3 }, { -31266, 10, -4 }, { -1124, 10, -3 }, { -17763, 10, -4 }, { -7979, 10, -4 }, { -15078, 10, -4 }, { -14333, 10, -4 }, { 3185, 10, -4 }, { -106, 10, -3 }, { 2798, 10, -4 }, { 4931, 10, -4 }, { 8845, 10, -4 }, { 994, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03509D4300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 713412, 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 { 4061, 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 { "10670039 82 18198354970528819134", "11045515 52 18262231119269618151", "11370993 70 17760087715124049485", "11513181 2 18057622975119879254", "11552529 35 18054788374040050472", "12156800 1 16954742438830834868", "12166972 35 18408880750415025519", "12788726 201 17844555308263994129", "13004483 165 18192135028190378426", "133893 2 17533814643051199404", "14068700 675 18342734096628106824", "14117953 113 18121782720646614060", "14790565 3 17123113803362916065", "15840311 113 16983515460835976497", "167882 2 18189055459203024285", "17980427 23 18272651216973583135", "18336668 15 18337381738321813740", "20642791 178 18411426116054726467", "20715895 44 18265048042786211341", "22113638 7 18341323465822123070", "23559900 14 18339343271952025307", "463206 1 18196936784262444097", "469060 322 18044093463054312656", "474144 1 18335712688313519412", "57527585 103 17753646505541870243", "6669772 16 17409637088347774657", "9981440 41 17469319691841469656" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52719, 10, -2 }, { 863, 10, -2 }, { 548, 10, -2 }, { 186, 10, -2 }, { 14, 10, -1 }, { 28, 10, -1 }, { -14, 10, -2 }, { -718, 10, -2 }, { 51, 10, -2 }, { -332, 10, -2 }, { 7, 10, -1 }, { -25, 10, -2 }, { 225, 10, -2 }, { -266, 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 { 1122044, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 293, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 137, 20, 148, 82, 66, 57, 133, 114, 127, 110, 105, 48, 139, 119, 80, 92, 26, 31, 96, 88, 81, 5, 155, 14, 115, 129, 67, 170, 54, 130, 104, 156, 150, 157, 15, 146, 24, 60, 47, 70, 68, 32, 33, 36, 83, 116, 123, 53, 10, 124, 108, 76, 106, 35, 160, 145, 131, 140, 122, 153, 59, 141, 125, 12, 132, 45, 23, 151, 58, 51, 103, 39, 18, 77, 84, 71, 52, 164, 63, 144, 136, 3, 126, 121, 154, 16, 162, 112, 73, 27, 85, 142, 25, 135, 169, 168, 111, 43, 62, 22, 94, 165, 69, 61, 75, 149, 4, 158, 107, 138, 44, 46, 101, 2, 86, 97, 166, 6, 134, 29, 113, 100, 93, 72, 147, 49, 38, 55, 95, 143, 120, 159, 41, 87, 37, 34, 30, 99, 11, 28, 19, 89, 102, 50, 98, 117, 163, 9, 161, 17, 40, 118, 167, 90, 13, 8, 152, 74, 78, 79, 7, 42, 91, 56, 65, 64, 128, 21, 109 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.28", "10 0.54", "11 0.09", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.01", "17 -0.15", "18 0.28", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "31 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "6 0.3", "7 0.18", "9 -0.04" } }, { 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 { 1, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 1 9 12 15 16 rings", "6 11 13 14 17 19 20 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }