PC-Compounds ::= { { id { id cid 4085011 }, 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 }, element { cl, cl, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19 }, aid2 { 14, 20, 9, 11, 9, 10, 11, 8, 11, 21, 8, 9, 12, 13, 14, 15, 16, 22, 17, 23, 18, 19, 24, 17, 25, 26, 20, 27, 20, 28 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { -14527, 10, -4 }, { -5949, 10, -3 }, { 3953, 10, -4 }, { -2875, 10, -4 }, { -642, 10, -4 }, { 17966, 10, -4 }, { 22233, 10, -4 }, { 26936, 10, -4 }, { 7695, 10, -4 }, { -14972, 10, -4 }, { 4189, 10, -4 }, { 313, 10, -2 }, { 40671, 10, -4 }, { -22177, 10, -4 }, { -21373, 10, -4 }, { 45021, 10, -4 }, { 49704, 10, -4 }, { -35973, 10, -4 }, { -3517, 10, -3 }, { -42469, 10, -4 }, { 21793, 10, -4 }, { 27903, 10, -4 }, { 44436, 10, -4 }, { -15778, 10, -4 }, { 52059, 10, -4 }, { 60384, 10, -4 }, { -41686, 10, -4 }, { -40098, 10, -4 } }, y { { 1259, 10, -4 }, { -5755, 10, -4 }, { -20325, 10, -4 }, { 26307, 10, -4 }, { 2817, 10, -4 }, { 17574, 10, -4 }, { -6133, 10, -4 }, { 6917, 10, -4 }, { -8638, 10, -4 }, { 732, 10, -4 }, { 16182, 10, -4 }, { -1677, 10, -3 }, { 949, 10, -3 }, { -114, 10, -4 }, { -406, 10, -4 }, { -14219, 10, -4 }, { -1103, 10, -4 }, { -2122, 10, -4 }, { -2416, 10, -4 }, { -3274, 10, -4 }, { 26985, 10, -4 }, { -27083, 10, -4 }, { 19679, 10, -4 }, { 248, 10, -4 }, { -2247, 10, -3 }, { 865, 10, -4 }, { -2795, 10, -4 }, { -3296, 10, -4 } }, z { { 25831, 10, -4 }, { -2871, 10, -4 }, { -1903, 10, -4 }, { -1385, 10, -4 }, { -1369, 10, -4 }, { -1835, 10, -4 }, { -621, 10, -4 }, { -1164, 10, -4 }, { -112, 10, -3 }, { -1456, 10, -4 }, { -169, 10, -3 }, { 163, 10, -4 }, { -946, 10, -4 }, { 10401, 10, -4 }, { -13744, 10, -4 }, { 406, 10, -4 }, { -157, 10, -4 }, { 9966, 10, -4 }, { -1418, 10, -3 }, { -2324, 10, -4 }, { -2095, 10, -4 }, { 584, 10, -4 }, { -1357, 10, -4 }, { -23037, 10, -4 }, { 1019, 10, -4 }, { 25, 10, -4 }, { 19201, 10, -4 }, { -23829, 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 "003E551300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 745369, 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 { 30472, 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 { "10366900 7 17968386662854084658", "11471102 20 18408040727978774436", "11796584 16 16370724820745770282", "12011746 2 18261116270403493734", "12236239 1 17847063294143811239", "13140716 1 18194115455365238368", "13533116 47 17704354346985749254", "13862211 1 18410289186456083590", "13965767 371 16624661300256856065", "14386348 63 17894352189405323147", "15196674 1 18338233769707845636", "15375358 24 17821730550418749168", "15848702 151 17917437471244381366", "16945 1 18410016550685215188", "17349148 13 18202567284614052122", "17357779 13 18261666004558072340", "17862501 102 17632859719911845474", "1813 80 18200607920728744364", "200 152 18343580737813916075", "20279233 1 17676211268645782922", "20645477 70 18334574612370071150", "21267235 1 18411704258015827622", "221357 26 18259974973450501517", "23175994 123 18113060436943582861", "23184049 59 18412267250512421574", "23402539 116 18343578521194177070", "23557571 272 14620528825774864361", "23559900 14 16732706039090169042", "26918003 58 17967533471705641450", "2748010 2 17977950412740310740", "2871803 45 18187927240440940514", "34797466 226 16081380647810376374", "439807 62 18127403683073817727", "465052 167 18412549824769132326", "474 4 17843955086484099440", "5104073 3 18267857294968753688", "5283173 99 17896591804576638357", "602551 16 15194991799678462774", "77492 1 17775290486407518061" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39363, 10, -2 }, { 1016, 10, -2 }, { 169, 10, -2 }, { 131, 10, -2 }, { 237, 10, -2 }, { 49, 10, -2 }, { -78, 10, -2 }, { -282, 10, -2 }, { 108, 10, -2 }, { -141, 10, -2 }, { 14, 10, -2 }, { 145, 10, -2 }, { 4, 10, -2 }, { -24, 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 { 852971, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2164, 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, 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 { "28", "1 -0.18", "10 0.12", "11 0.69", "12 -0.15", "13 -0.15", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.18", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.57", "5 -0.24", "6 -0.55", "7 0.09", "8 0.12", "9 0.54" } }, { 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 { 1, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 10 14 15 18 19 20 rings", "6 5 6 7 8 9 11 rings", "6 7 8 12 13 16 17 rings" } } }, count { heavy-atom 20, 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 3 } } }