PC-Compounds ::= { { id { id cid 11031065 }, 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 }, element { cl, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13 }, aid2 { 14, 4, 5, 24, 12, 14, 6, 8, 15, 7, 9, 16, 7, 10, 17, 18, 19, 9, 20, 21, 22, 23, 11, 12, 13, 25, 26, 14, 27 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 8, bottom 6, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 2, top 7, bottom 9, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 10, bottom 7, below 17, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 47882, 10, -4 }, { -32401, 10, -4 }, { 25543, 10, -4 }, { -19199, 10, -4 }, { -30581, 10, -4 }, { -9793, 10, -4 }, { -17468, 10, -4 }, { -20072, 10, -4 }, { -28096, 10, -4 }, { 4843, 10, -4 }, { 11083, 10, -4 }, { 12447, 10, -4 }, { 24546, 10, -4 }, { 31267, 10, -4 }, { -17598, 10, -4 }, { -38954, 10, -4 }, { -9971, 10, -4 }, { -19394, 10, -4 }, { -12334, 10, -4 }, { -25553, 10, -4 }, { -10314, 10, -4 }, { -22569, 10, -4 }, { -37512, 10, -4 }, { -33059, 10, -4 }, { 5712, 10, -4 }, { 8366, 10, -4 }, { 2951, 10, -3 } }, y { { 1016, 10, -4 }, { 2628, 10, -4 }, { -11625, 10, -4 }, { 9064, 10, -4 }, { -771, 10, -3 }, { -2917, 10, -4 }, { -14405, 10, -4 }, { 12742, 10, -4 }, { 1132, 10, -4 }, { -1385, 10, -4 }, { 11028, 10, -4 }, { -12304, 10, -4 }, { 12129, 10, -4 }, { 607, 10, -4 }, { 17644, 10, -4 }, { -14623, 10, -4 }, { -4965, 10, -4 }, { -22453, 10, -4 }, { -18691, 10, -4 }, { 22139, 10, -4 }, { 13791, 10, -4 }, { -4029, 10, -4 }, { 4833, 10, -4 }, { -1673, 10, -4 }, { 19955, 10, -4 }, { -22346, 10, -4 }, { 21766, 10, -4 } }, z { { 5829, 10, -4 }, { -746, 10, -3 }, { 2221, 10, -4 }, { -5731, 10, -4 }, { 2865, 10, -4 }, { -8457, 10, -4 }, { -1455, 10, -4 }, { 914, 10, -3 }, { 15077, 10, -4 }, { -4927, 10, -4 }, { -5464, 10, -4 }, { -1061, 10, -4 }, { -2161, 10, -4 }, { 1584, 10, -4 }, { -12308, 10, -4 }, { 4049, 10, -4 }, { -19276, 10, -4 }, { -8652, 10, -4 }, { 7206, 10, -4 }, { 10531, 10, -4 }, { 13959, 10, -4 }, { 22992, 10, -4 }, { 19302, 10, -4 }, { -16686, 10, -4 }, { -8518, 10, -4 }, { -645, 10, -4 }, { -2568, 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 "00A8521900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 374927, 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 { 25371, 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 { "11132069 177 18409724071785923342", "11471102 22 18187091654294924048", "12251169 10 18410579495599779654", "12382932 28 18412262805142122912", "124424 183 17531236249523389652", "12500047 106 15936678303271143231", "12696612 119 18335994133009408236", "12932764 1 18261399952734730510", "13024252 1 15140959556875673149", "13296908 3 17748829596407529518", "13693222 15 18041001777473787699", "13764800 53 16343161142374326739", "14144814 61 18412826867471039758", "14943859 89 15554455084723680623", "15309172 13 18410014342449779630", "15653759 3 17458062659767980700", "15775835 57 17632582617169592393", "16945 1 18411709776410194213", "17802600 8 18272926146050856176", "17844478 74 17822016397361132149", "18186145 218 18202288022046457460", "18522853 276 18343581854194371688", "200 152 18271794757592372063", "20201158 50 18113335297359154771", "20279233 1 17603866684766496531", "20281407 28 17022904523564357666", "20361792 2 14490477520921029951", "20528008 55 18409724080154331415", "20645464 45 18341618105026212895", "20645476 183 8214144027845687361", "22445834 79 18408886217654867290", "22485316 2 15357691990170715592", "2306618 200 18410852144825327209", "23402539 116 17346587600013307069", "23557571 272 14908179772188862497", "26918003 58 18187367662073822123", "2748010 2 18048597019246752806", "305870 269 16988291854276962519", "3248919 1 18060423512180533959", "369184 2 18335704949025090111", "465052 167 11892493126184701913", "568465 68 17604167972559102640", "57812782 119 17967812760222231921", "81228 2 16371842937871393573" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28002, 10, -2 }, { 691, 10, -2 }, { 138, 10, -2 }, { 103, 10, -2 }, { 531, 10, -2 }, { 6, 10, -2 }, { -2, 10, -1 }, { -14, 10, -2 }, { -171, 10, -2 }, { -11, 10, -2 }, { 0, 10, 0 }, { -59, 10, -2 }, { -14, 10, -2 }, { -22, 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 { 600972, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1585, 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 "2010.07.16" }, 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 { "15", "1 -0.18", "10 -0.14", "11 -0.15", "12 0.16", "13 -0.15", "14 0.49", "2 -0.9", "24 0.36", "25 0.15", "26 0.15", "27 0.15", "3 -0.62", "4 0.27", "5 0.27", "6 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 { 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 2 cation", "1 2 donor", "1 3 acceptor", "6 3 10 11 12 13 14 rings", "7 2 4 5 6 7 8 9 rings" } } }, count { heavy-atom 14, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }