PC-Compounds ::= { { id { id cid 54706655 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 10, 12, 12, 12 }, aid2 { 6, 12, 9, 11, 19, 11, 7, 8, 11, 9, 10, 9, 13, 10, 14, 15, 16, 17, 18 }, order { single, single, single, single, single, double, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -29076, 10, -4 }, { -16717, 10, -4 }, { 32802, 10, -4 }, { 32937, 10, -4 }, { 12172, 10, -4 }, { -15547, 10, -4 }, { 4262, 10, -4 }, { 6221, 10, -4 }, { -9597, 10, -4 }, { -7638, 10, -4 }, { 26625, 10, -4 }, { -36445, 10, -4 }, { 8979, 10, -4 }, { 11996, 10, -4 }, { -12198, 10, -4 }, { -4705, 10, -3 }, { -35103, 10, -4 }, { -33396, 10, -4 }, { 42541, 10, -4 } }, y { { -4309, 10, -4 }, { 20454, 10, -4 }, { -11664, 10, -4 }, { 11031, 10, -4 }, { -635, 10, -4 }, { -2781, 10, -4 }, { 10853, 10, -4 }, { -13198, 10, -4 }, { 9782, 10, -4 }, { -14271, 10, -4 }, { 466, 10, -4 }, { -5727, 10, -4 }, { 20636, 10, -4 }, { -22399, 10, -4 }, { -24095, 10, -4 }, { -6576, 10, -4 }, { 2992, 10, -4 }, { -14814, 10, -4 }, { -10812, 10, -4 } }, z { { -3587, 10, -4 }, { -125, 10, -3 }, { 874, 10, -4 }, { 213, 10, -3 }, { -143, 10, -4 }, { -2438, 10, -4 }, { -13, 10, -3 }, { -1303, 10, -4 }, { -1278, 10, -4 }, { -2451, 10, -4 }, { 1053, 10, -4 }, { 8522, 10, -4 }, { 781, 10, -4 }, { -1358, 10, -4 }, { -336, 10, -3 }, { 5993, 10, -4 }, { 14998, 10, -4 }, { 13813, 10, -4 }, { 1687, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342C1DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 512576, 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 { 25429, 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 { "10219947 1 18411984688930239811", "10857977 72 18335697265059604819", "11132069 177 18272363200291960963", "12032990 46 18409173203069428271", "12932764 1 17703779332463366420", "13380535 21 18052269396684079733", "13380535 76 18050559652029570893", "14325111 11 18410853231335709700", "16945 1 18411974793061715926", "17844478 74 18334862718506780753", "193761 8 17834957469021320151", "23402539 116 18341880909584870206", "23402655 69 18196351660464188045", "23463225 33 18336826399119168574", "23552423 10 18261955142020072246", "25610 137 18334299798486424061", "2748010 2 18267864969378875006", "369184 2 18343577447652696054", "5084963 1 18273211976234908386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22348, 10, -2 }, { 517, 10, -2 }, { 162, 10, -2 }, { 68, 10, -2 }, { 36, 10, -2 }, { 34, 10, -2 }, { 4, 10, -2 }, { -5, 10, -1 }, { 101, 10, -2 }, { -8, 10, -2 }, { -8, 10, -2 }, { -26, 10, -2 }, { -5, 10, -2 }, { 15, 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 { 471622, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1261, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 4, 2, 3 } } } } }, 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 -0.36", "10 -0.15", "11 0.63", "12 0.28", "13 0.15", "14 0.15", "15 0.15", "19 0.5", "2 -0.83", "3 -0.65", "4 -0.57", "5 0.09", "6 0.08", "7 -0.15", "8 -0.15", "9 -0.17" } }, { 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 { 2, 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 { "5", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 11 anion", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 12, 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 1 } } }