PC-Compounds ::= { { id { id cid 15884 }, 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 }, element { o, 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, 1, 2, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 7, 31, 3, 4, 5, 6, 7, 8, 14, 15, 16, 17, 18, 19, 20, 21, 22, 9, 10, 23, 11, 12, 11, 13, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -5972, 10, -4 }, { -19808, 10, -4 }, { -4362, 10, -4 }, { -24098, 10, -4 }, { -25504, 10, -4 }, { -26374, 10, -4 }, { 1441, 10, -4 }, { 2677, 10, -4 }, { 15372, 10, -4 }, { 16608, 10, -4 }, { 22956, 10, -4 }, { 22351, 10, -4 }, { 24711, 10, -4 }, { -35058, 10, -4 }, { -20759, 10, -4 }, { -20878, 10, -4 }, { -20611, 10, -4 }, { -36225, 10, -4 }, { -24516, 10, -4 }, { -37197, 10, -4 }, { -22244, 10, -4 }, { -24952, 10, -4 }, { -1555, 10, -4 }, { 33818, 10, -4 }, { 19759, 10, -4 }, { 19744, 10, -4 }, { 33245, 10, -4 }, { 35132, 10, -4 }, { 24597, 10, -4 }, { 20726, 10, -4 }, { -319, 10, -4 } }, y { { -21874, 10, -4 }, { 2961, 10, -4 }, { 196, 10, -3 }, { 17795, 10, -4 }, { -4046, 10, -4 }, { -3663, 10, -4 }, { -10426, 10, -4 }, { 13702, 10, -4 }, { -11138, 10, -4 }, { 12989, 10, -4 }, { 569, 10, -4 }, { -2434, 10, -3 }, { 2551, 10, -3 }, { 18514, 10, -4 }, { 23141, 10, -4 }, { 23165, 10, -4 }, { -394, 10, -4 }, { -1966, 10, -4 }, { -14931, 10, -4 }, { -1908, 10, -4 }, { 462, 10, -4 }, { -14499, 10, -4 }, { 23652, 10, -4 }, { 41, 10, -4 }, { -30108, 10, -4 }, { -30059, 10, -4 }, { -23156, 10, -4 }, { 23583, 10, -4 }, { 30078, 10, -4 }, { 32682, 10, -4 }, { -29749, 10, -4 } }, z { { -64, 10, -4 }, { 11, 10, -4 }, { -4, 10, -4 }, { 39, 10, -4 }, { 12537, 10, -4 }, { -123, 10, -2 }, { -35, 10, -4 }, { 9, 10, -4 }, { -55, 10, -4 }, { -1, 10, -3 }, { -41, 10, -4 }, { -97, 10, -4 }, { 1, 10, -3 }, { 146, 10, -4 }, { 9014, 10, -4 }, { -8966, 10, -4 }, { 21647, 10, -4 }, { 13567, 10, -4 }, { 12387, 10, -4 }, { -1242, 10, -3 }, { -21582, 10, -4 }, { -12665, 10, -4 }, { 5, 10, -4 }, { -73, 10, -4 }, { 8843, 10, -4 }, { -9064, 10, -4 }, { -102, 10, -4 }, { 2776, 10, -4 }, { -9937, 10, -4 }, { 7266, 10, -4 }, { -8, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00003E0C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 50811, 10, -3 } }, { 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 { "1 1 18338519745857618892", "10130415 120 17900261901211744738", "10967382 1 18410855494577798324", "11471102 22 18263101983981475499", "12524768 44 18333730238493788756", "12932764 1 17989489627800958153", "13380535 21 18194700377885841182", "13380535 76 18265604567088586922", "14614273 12 17974275831357039287", "14648413 74 18335986354834405441", "15490181 7 18339367482017514964", "15490181 8 18338230565503740328", "15775835 57 18130231561574135473", "16945 1 18410856589905014210", "17841504 4 18263652779072155227", "17990270 104 18337107856662705162", "193761 8 18338799034617101262", "19973954 147 18408888403977856681", "20510252 161 17549827028623672104", "21040471 1 18338799034569492068", "21501502 16 18411136901119927341", "21524375 3 18056477494267209704", "2334 1 18266741273175344264", "23402539 116 17335898371222030478", "23419403 2 16609615668867543505", "23552423 10 18412259523655292005", "241688 4 17834957473479649138", "2748010 2 18122900928673022436", "5084963 1 18059847355408411979", "528886 8 18194397801508004107", "63268167 104 18341612564333641705", "6333449 129 17836365226225820320", "7364860 26 18342175557690384000", "81228 2 17043171039841575650" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26166, 10, -2 }, { 417, 10, -2 }, { 26, 10, -1 }, { 85, 10, -2 }, { 98, 10, -2 }, { 6, 10, -2 }, { -1, 10, -2 }, { 58, 10, -2 }, { 4, 10, -2 }, { -19, 10, -1 }, { 0, 10, 0 }, { 63, 10, -2 }, { -1, 10, -1 }, { 1, 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 { 541493, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1532, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 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 { "13", "1 -0.53", "10 -0.14", "11 -0.15", "12 0.14", "13 0.14", "2 0.14", "23 0.15", "24 0.15", "3 -0.14", "31 0.45", "7 0.08", "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 { 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 { "3", "1 1 donor", "4 2 4 5 6 hydrophobe", "6 3 7 8 9 10 11 rings" } } }, count { heavy-atom 13, 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 } } }