PC-Compounds ::= { { id { id cid 64832 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14 }, aid2 { 14, 3, 4, 5, 6, 7, 8, 15, 16, 17, 18, 19, 20, 21, 22, 23, 10, 24, 11, 25, 10, 11, 12, 26, 27, 13, 28, 29, 14, 30, 31, 32 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 54035, 10, -4 }, { -31679, 10, -4 }, { -16401, 10, -4 }, { -3542, 10, -3 }, { -38267, 10, -4 }, { -37886, 10, -4 }, { -9936, 10, -4 }, { -9925, 10, -4 }, { 10859, 10, -4 }, { 3924, 10, -4 }, { 3934, 10, -4 }, { 25677, 10, -4 }, { 33029, 10, -4 }, { 48055, 10, -4 }, { -4625, 10, -3 }, { -32456, 10, -4 }, { -30597, 10, -4 }, { -35364, 10, -4 }, { -492, 10, -2 }, { -35509, 10, -4 }, { -48773, 10, -4 }, { -34088, 10, -4 }, { -36093, 10, -4 }, { -15117, 10, -4 }, { -14784, 10, -4 }, { 9208, 10, -4 }, { 9234, 10, -4 }, { 28756, 10, -4 }, { 28747, 10, -4 }, { 30372, 10, -4 }, { 30258, 10, -4 }, { 53649, 10, -4 } }, y { { 193, 10, -4 }, { 38, 10, -4 }, { 34, 10, -4 }, { -7248, 10, -4 }, { -7235, 10, -4 }, { 14174, 10, -4 }, { -12047, 10, -4 }, { 12112, 10, -4 }, { 27, 10, -4 }, { -12051, 10, -4 }, { 12108, 10, -4 }, { 22, 10, -4 }, { -6, 10, -4 }, { -12, 10, -3 }, { -7007, 10, -4 }, { -17794, 10, -4 }, { -2544, 10, -4 }, { -17782, 10, -4 }, { -699, 10, -3 }, { -2524, 10, -4 }, { 13579, 10, -4 }, { 19901, 10, -4 }, { 19913, 10, -4 }, { -21558, 10, -4 }, { 21767, 10, -4 }, { -21529, 10, -4 }, { 21581, 10, -4 }, { 8744, 10, -4 }, { -8683, 10, -4 }, { 8857, 10, -4 }, { -8841, 10, -4 }, { -439, 10, -4 } }, z { { -4022, 10, -4 }, { 1219, 10, -4 }, { -518, 10, -4 }, { 14308, 10, -4 }, { -10702, 10, -4 }, { 1932, 10, -4 }, { -1271, 10, -4 }, { -1232, 10, -4 }, { -361, 10, -3 }, { -2843, 10, -4 }, { -2804, 10, -4 }, { -5286, 10, -4 }, { 8151, 10, -4 }, { 6679, 10, -4 }, { 15999, 10, -4 }, { 14218, 10, -4 }, { 2296, 10, -3 }, { -11291, 10, -4 }, { -9918, 10, -4 }, { -20212, 10, -4 }, { 3165, 10, -4 }, { 10476, 10, -4 }, { -7236, 10, -4 }, { -692, 10, -4 }, { -659, 10, -4 }, { -3438, 10, -4 }, { -3368, 10, -4 }, { -11205, 10, -4 }, { -11237, 10, -4 }, { 14025, 10, -4 }, { 14016, 10, -4 }, { 16188, 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 "0000FD4000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 403183, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10465860 250 17822007618458580432", "10680689 15 18273497879212059863", "11132069 177 18273497861963677549", "11401426 45 18413383229102897773", "12119455 92 16917064447705910628", "12236239 1 17676491649138822276", "12251169 10 18411136961233417864", "124424 183 17821443577968321447", "13214271 11 18410575072268742127", "13675066 3 18408042914027502730", "13760787 19 16732979825505584315", "13760787 5 18260269689104328421", "14943859 89 12967126121026400580", "15209294 21 17845945030477980761", "16945 1 18411709811181454119", "17834072 33 16153717552435466254", "18186145 218 16988572285576444446", "19026448 4 15985111807501603589", "19026448 5 16298397871822761711", "19784866 170 18337114462269652256", "200 152 18272641368845337511", "20645477 56 17917433082294252217", "21029758 27 18113904883258906524", "23402539 116 18201430372389775468", "23557571 272 16845576426582351961", "23559900 14 18272658901039197918", "265663 24 15123508112329756222", "26918003 58 17385719201565661256", "2748010 2 18123197805307576303", "34934 24 18338793391362240829", "42 15 18113335285070306426", "69090 78 17846774126738554342" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28224, 10, -2 }, { 929, 10, -2 }, { 126, 10, -2 }, { 98, 10, -2 }, { 905, 10, -2 }, { 16, 10, -2 }, { 17, 10, -2 }, { 7, 10, -2 }, { 118, 10, -2 }, { -93, 10, -2 }, { -4, 10, -2 }, { -44, 10, -2 }, { -16, 10, -2 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 573757, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1655, 10, -1 } } } } }, 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, 12, 7, 8, 11, 10, 4, 5, 2, 3, 6, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.14", "13 0.06", "14 0.45", "2 0.14", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.14", "32 0.06", "7 -0.15", "8 -0.15", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 10, 0 } }, { 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 { "3", "1 1 acceptor", "4 2 4 5 6 hydrophobe", "6 3 7 8 9 10 11 rings" } } }, count { heavy-atom 14, 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 } } }