PC-Compounds ::= { { id { id cid 21953885 }, 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 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 4, 9, 4, 10, 6, 13, 5, 17, 6, 7, 8, 11, 18, 12, 19, 14, 20, 21, 15, 22, 23, 12, 24, 25, 16, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 33, 34, 35, 36 }, conformers { { x { { -14742, 10, -4 }, { -13022, 10, -4 }, { 3656, 10, -4 }, { -8464, 10, -4 }, { 6424, 10, -4 }, { 11747, 10, -4 }, { 14855, 10, -4 }, { 25502, 10, -4 }, { -2783, 10, -3 }, { -10389, 10, -4 }, { 2861, 10, -3 }, { 33932, 10, -4 }, { 6041, 10, -4 }, { -33738, 10, -4 }, { -15536, 10, -4 }, { -7045, 10, -4 }, { -1073, 10, -3 }, { 10868, 10, -4 }, { 29788, 10, -4 }, { -27372, 10, -4 }, { -34113, 10, -4 }, { -15468, 10, -4 }, { 369, 10, -4 }, { 35175, 10, -4 }, { 4464, 10, -3 }, { 1315, 10, -3 }, { 1024, 10, -3 }, { -43832, 10, -4 }, { -34164, 10, -4 }, { -27491, 10, -4 }, { -26268, 10, -4 }, { -1378, 10, -3 }, { -10591, 10, -4 }, { -5547, 10, -4 }, { -11466, 10, -4 }, { -14324, 10, -4 } }, y { { -12521, 10, -4 }, { 6287, 10, -4 }, { 8249, 10, -4 }, { -7035, 10, -4 }, { -692, 10, -3 }, { 721, 10, -4 }, { -14566, 10, -4 }, { 712, 10, -4 }, { -17377, 10, -4 }, { 10505, 10, -4 }, { -14572, 10, -4 }, { -6933, 10, -4 }, { 22307, 10, -4 }, { -22973, 10, -4 }, { 24626, 10, -4 }, { 29489, 10, -4 }, { -13504, 10, -4 }, { -20569, 10, -4 }, { 6546, 10, -4 }, { -25278, 10, -4 }, { -9217, 10, -4 }, { 383, 10, -3 }, { 10294, 10, -4 }, { -20527, 10, -4 }, { -6953, 10, -4 }, { 24582, 10, -4 }, { 2574, 10, -3 }, { -26814, 10, -4 }, { -15253, 10, -4 }, { -31071, 10, -4 }, { 25124, 10, -4 }, { 28153, 10, -4 }, { 3145, 10, -3 }, { 40316, 10, -4 }, { 26218, 10, -4 }, { 27208, 10, -4 } }, z { { 5294, 10, -4 }, { -8993, 10, -4 }, { 14644, 10, -4 }, { -6379, 10, -4 }, { -3712, 10, -4 }, { 6674, 10, -4 }, { -11775, 10, -4 }, { 8996, 10, -4 }, { 26, 10, -2 }, { -22315, 10, -4 }, { -9453, 10, -4 }, { 932, 10, -4 }, { 1486, 10, -3 }, { 15366, 10, -4 }, { -24124, 10, -4 }, { 17385, 10, -4 }, { -14963, 10, -4 }, { -19908, 10, -4 }, { 171, 10, -2 }, { -4977, 10, -4 }, { -1135, 10, -4 }, { -29365, 10, -4 }, { -24342, 10, -4 }, { -15729, 10, -4 }, { 275, 10, -3 }, { 22877, 10, -4 }, { 5323, 10, -4 }, { 1365, 10, -3 }, { 23121, 10, -4 }, { 1928, 10, -3 }, { -22005, 10, -4 }, { -34325, 10, -4 }, { -17132, 10, -4 }, { 1775, 10, -3 }, { 26854, 10, -4 }, { 9537, 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 "014EFD5D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 378619, 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 { 20338, 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 { "12423570 1 15578342928478284938", "14617773 55 15936404511933019886", "14817 1 11936535386567258237", "15501101 241 18196377141592466427", "16945 1 17968367949169911990", "18721546 61 17055819348760389228", "19765921 60 17617065055032772461", "20379382 53 17913204553134898705", "20600515 1 18118145738172435511", "20645476 183 17191545237784211310", "21061003 4 18131348652434358938", "23352939 185 18044400398338938404", "23419403 2 18267571567436582873", "23526113 38 18197472100480854254", "23557571 272 17968087651235604798", "2748010 2 17986927796047304960", "5845 1 10923493703853695347", "6442390 28 17827638042049300005", "81228 2 17968365784975763495", "9999458 23 17409383101208815201" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31166, 10, -2 }, { 438, 10, -2 }, { 302, 10, -2 }, { 224, 10, -2 }, { 69, 10, -2 }, { 171, 10, -2 }, { -8, 10, -1 }, { -354, 10, -2 }, { 65, 10, -2 }, { -231, 10, -2 }, { 79, 10, -2 }, { -118, 10, -2 }, { 171, 10, -2 }, { 201, 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 { 618808, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1857, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 11, 31, 30, 23, 27, 14, 17, 19, 20, 25, 7, 33, 24, 8, 13, 12, 10, 5, 26, 3, 4, 9, 22, 18, 16, 21, 28, 35, 36, 29, 6, 32, 15, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.56", "10 0.28", "11 -0.15", "12 -0.15", "13 0.28", "18 0.15", "19 0.15", "2 -0.56", "24 0.15", "25 0.15", "3 -0.36", "4 0.7", "5 -0.14", "6 0.08", "7 -0.15", "8 -0.15", "9 0.28" } }, { 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 { 7, 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 { "4", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "6 5 6 7 8 11 12 rings" } } }, count { heavy-atom 16, 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 } } }