PC-Compounds ::= { { id { id cid 6828 }, 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, 37, 38, 39, 40 }, element { o, n, n, c, c, c, c, 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, 2, 2, 2, 3, 3, 3, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 4, 4, 5, 7, 4, 6, 8, 9, 21, 22, 10, 23, 24, 11, 13, 12, 14, 25, 26, 27, 28, 29, 30, 15, 31, 16, 32, 17, 33, 18, 34, 19, 35, 20, 36, 19, 37, 20, 38, 39, 40 }, order { 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, double, single, double, single, double, single, double, 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, 37, 38, 39, 40 }, conformers { { x { { 31851, 10, -4 }, { 11886, 10, -4 }, { 11863, 10, -4 }, { 19492, 10, -4 }, { 17303, 10, -4 }, { 17256, 10, -4 }, { -1146, 10, -4 }, { -1174, 10, -4 }, { 25304, 10, -4 }, { 25233, 10, -4 }, { -3412, 10, -4 }, { -3427, 10, -4 }, { -10535, 10, -4 }, { -10577, 10, -4 }, { -15981, 10, -4 }, { -16, 10, -1 }, { -23103, 10, -4 }, { -23149, 10, -4 }, { -25825, 10, -4 }, { -2586, 10, -3 }, { 24125, 10, -4 }, { 9754, 10, -4 }, { 24091, 10, -4 }, { 9697, 10, -4 }, { 18956, 10, -4 }, { 33456, 10, -4 }, { 29669, 10, -4 }, { 18872, 10, -4 }, { 33395, 10, -4 }, { 29583, 10, -4 }, { 4206, 10, -4 }, { 42, 10, -2 }, { -9103, 10, -4 }, { -9154, 10, -4 }, { -18047, 10, -4 }, { -18057, 10, -4 }, { -30804, 10, -4 }, { -30862, 10, -4 }, { -35606, 10, -4 }, { -35643, 10, -4 } }, y { { -3, 10, -3 }, { 11405, 10, -4 }, { -11428, 10, -4 }, { -19, 10, -4 }, { 20969, 10, -4 }, { -21003, 10, -4 }, { 13615, 10, -4 }, { -13612, 10, -4 }, { 31885, 10, -4 }, { -31939, 10, -4 }, { 8926, 10, -4 }, { -8924, 10, -4 }, { 20283, 10, -4 }, { -20258, 10, -4 }, { 1106, 10, -3 }, { -11033, 10, -4 }, { 22418, 10, -4 }, { -22368, 10, -4 }, { 17806, 10, -4 }, { -17755, 10, -4 }, { 15394, 10, -4 }, { 25217, 10, -4 }, { -15441, 10, -4 }, { -25231, 10, -4 }, { 37826, 10, -4 }, { 27733, 10, -4 }, { 38616, 10, -4 }, { -37868, 10, -4 }, { -27808, 10, -4 }, { -38677, 10, -4 }, { 441, 10, -3 }, { -4425, 10, -4 }, { 2374, 10, -3 }, { -23713, 10, -4 }, { 7631, 10, -4 }, { -7602, 10, -4 }, { 27594, 10, -4 }, { -27525, 10, -4 }, { 19482, 10, -4 }, { -19411, 10, -4 } }, z { { -4, 10, -4 }, { -364, 10, -3 }, { 3641, 10, -4 }, { -3, 10, -4 }, { -1338, 10, -3 }, { 13384, 10, -4 }, { 2223, 10, -4 }, { -2224, 10, -4 }, { -6577, 10, -4 }, { 6586, 10, -4 }, { 14898, 10, -4 }, { -14901, 10, -4 }, { -5202, 10, -4 }, { 5203, 10, -4 }, { 20559, 10, -4 }, { -20562, 10, -4 }, { 46, 10, -3 }, { -46, 10, -3 }, { 1334, 10, -3 }, { -13342, 10, -4 }, { -19926, 10, -4 }, { -19989, 10, -4 }, { 19928, 10, -4 }, { 19995, 10, -4 }, { 78, 10, -4 }, { -565, 10, -4 }, { -14021, 10, -4 }, { -69, 10, -4 }, { 573, 10, -4 }, { 14033, 10, -4 }, { 21167, 10, -4 }, { -2117, 10, -3 }, { -15353, 10, -4 }, { 15355, 10, -4 }, { 30655, 10, -4 }, { -30659, 10, -4 }, { -5186, 10, -4 }, { 5187, 10, -4 }, { 17753, 10, -4 }, { -17756, 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 "00001AAC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1002684, 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 { "104564 63 17985845945340763637", "10863032 1 18189336779924623105", "12035759 4 18410291440791337084", "12293681 160 17910957173027865985", "12423570 1 11783094080703435088", "13027679 85 16825605188963842765", "13140716 1 18337965583465846768", "13172582 1 17837488548872398858", "14617773 55 18200040688524103788", "14817 1 14439138956419036365", "15309172 13 17335049066998241970", "15881359 60 17688290314351855859", "16945 1 18335139790920447366", "20600515 1 17251960261740871755", "21330990 113 13868992196983334369", "23419403 2 16686743145375525568", "23558518 356 18266755751584264012", "23559900 14 17329716934553912756", "2748010 2 16322861649269917366", "3060560 45 17909846335513035413", "353137 74 18050006893712003972", "394222 165 17244395806588526472", "5845 1 13731172262721942519", "6992083 37 18052811455869314850", "81228 2 17979321232419210291" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39576, 10, -2 }, { 39, 10, -1 }, { 39, 10, -1 }, { 173, 10, -2 }, { 111, 10, -2 }, { 82, 10, -2 }, { 0, 10, 0 }, { -26, 10, -2 }, { 111, 10, -2 }, { 84, 10, -2 }, { -111, 10, -2 }, { -73, 10, -2 }, { -21, 10, -2 }, { -176, 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 { 841457, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2191, 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 "2010.05.05" }, value ivec { 2, 4, 3, 1 } } } } }, 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 -0.57", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.48", "20 -0.15", "3 -0.48", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.69", "40 0.15", "5 0.3", "6 0.3", "7 0.12", "8 0.12" } }, { 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 { 6, 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", "6 7 11 13 15 17 19 rings", "6 8 12 14 16 18 20 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 1 } } }