PC-Compounds ::= { { id { id cid 44254797 }, 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 }, element { o, o, o, o, n, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 8, 11, 15, 28, 15, 8, 9, 11, 7, 12, 13, 16, 8, 10, 14, 17, 18, 11, 19, 20, 21, 22, 23, 24, 25, 15, 26, 27 }, order { double, double, single, single, double, 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 }, conformers { { x { { -6072, 10, -4 }, { 1054, 10, -4 }, { 45963, 10, -4 }, { 43748, 10, -4 }, { 169, 10, -3 }, { -32838, 10, -4 }, { -20276, 10, -4 }, { -7507, 10, -4 }, { 15664, 10, -4 }, { -18155, 10, -4 }, { -3991, 10, -4 }, { -40495, 10, -4 }, { -41742, 10, -4 }, { 24176, 10, -4 }, { 3878, 10, -3 }, { -30391, 10, -4 }, { 19324, 10, -4 }, { 16406, 10, -4 }, { -25259, 10, -4 }, { -43427, 10, -4 }, { -34401, 10, -4 }, { -49602, 10, -4 }, { -45535, 10, -4 }, { -50438, 10, -4 }, { -36345, 10, -4 }, { 23503, 10, -4 }, { 20456, 10, -4 }, { 5544, 10, -3 } }, y { { -18936, 10, -4 }, { 26505, 10, -4 }, { -6528, 10, -4 }, { -3125, 10, -4 }, { 3165, 10, -4 }, { -7782, 10, -4 }, { -299, 10, -4 }, { -6881, 10, -4 }, { 1218, 10, -4 }, { 1288, 10, -3 }, { 15408, 10, -4 }, { -9823, 10, -4 }, { -721, 10, -4 }, { -141, 10, -3 }, { -367, 10, -3 }, { -17651, 10, -4 }, { 10124, 10, -4 }, { -7288, 10, -4 }, { 2068, 10, -3 }, { -262, 10, -4 }, { -15248, 10, -4 }, { -15662, 10, -4 }, { 8868, 10, -4 }, { -6951, 10, -4 }, { 1088, 10, -4 }, { 712, 10, -3 }, { -10305, 10, -4 }, { -804, 10, -3 } }, z { { 3627, 10, -4 }, { 1848, 10, -4 }, { -13104, 10, -4 }, { 9235, 10, -4 }, { 3841, 10, -4 }, { -3296, 10, -4 }, { -973, 10, -4 }, { 2447, 10, -4 }, { 7166, 10, -4 }, { -1478, 10, -4 }, { 1575, 10, -4 }, { 9813, 10, -4 }, { -13585, 10, -4 }, { -5188, 10, -4 }, { -1927, 10, -4 }, { -7429, 10, -4 }, { 12407, 10, -4 }, { 14045, 10, -4 }, { -3652, 10, -4 }, { 14297, 10, -4 }, { 17127, 10, -4 }, { 8094, 10, -4 }, { -9879, 10, -4 }, { -15964, 10, -4 }, { -22949, 10, -4 }, { -12038, 10, -4 }, { -10406, 10, -4 }, { -11069, 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 "02A3464D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 99174, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35581, 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 { "11543360 7 15936694847274235827", "11680986 33 18122061176467017561", "12032990 46 18411421734555159859", "12119455 92 10231762149711868897", "12251169 10 11599999972767026805", "13760787 19 16805313393157766243", "13862211 1 18410005563800663115", "14911166 2 18335973234188980895", "14993402 34 17967532371909144638", "16945 1 18337943576242708843", "18186145 218 17967812773202300285", "187816 3 18334293162656424247", "19026448 5 15357684293436268985", "19141452 34 17632295696580811783", "200 152 17894628145549505506", "20645476 183 17240762912669701451", "20871999 31 18335986389215197484", "21029758 11 18343012320140799985", "21029758 27 18260556649060302285", "22713019 99 18273208716428863263", "23402539 116 18341887472452998006", "23493267 7 17313375717598968529", "23557571 272 18201167537745365244", "23559900 14 18409444813334090888", "2748010 2 18045770454536362793", "3286 77 16558741338859400298", "43471831 8 18262797346209915642", "7364860 26 18055069019524200592" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28023, 10, -2 }, { 827, 10, -2 }, { 163, 10, -2 }, { 102, 10, -2 }, { 505, 10, -2 }, { 91, 10, -2 }, { -17, 10, -2 }, { -311, 10, -2 }, { -168, 10, -2 }, { -48, 10, -2 }, { 21, 10, -2 }, { -11, 10, -2 }, { -16, 10, -2 }, { 46, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 574887, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1636, 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 "2012.02.08" }, value ivec { 1, 24, 40, 16, 43, 12, 39, 11, 19, 42, 23, 20, 28, 33, 5, 37, 36, 15, 35, 31, 2, 29, 17, 21, 10, 30, 32, 7, 14, 13, 3, 4, 22, 41, 34, 25, 38, 26, 18, 9, 27, 6, 8 } } } } }, 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 -0.57", "10 -0.14", "11 0.62", "14 0.06", "15 0.66", "19 0.15", "2 -0.57", "28 0.5", "3 -0.65", "4 -0.57", "5 -0.42", "6 0.14", "7 -0.12", "8 0.62", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 42, 10, -1 } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 15 anion", "3 6 12 13 hydrophobe", "5 5 7 8 10 11 rings" } } }, count { heavy-atom 15, 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 } } }