PC-Compounds ::= { { id { id cid 8357 }, 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 { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 6, 13, 7, 14, 8, 15, 12, 27, 12, 7, 8, 10, 11, 10, 11, 12, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, double, 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 }, conformers { { x { { 26368, 10, -4 }, { 10657, 10, -4 }, { 14475, 10, -4 }, { -35911, 10, -4 }, { -3512, 10, -3 }, { 12847, 10, -4 }, { 497, 10, -3 }, { 6894, 10, -4 }, { -14815, 10, -4 }, { -886, 10, -3 }, { -6936, 10, -4 }, { -29234, 10, -4 }, { 33398, 10, -4 }, { 1894, 10, -4 }, { 19375, 10, -4 }, { -15335, 10, -4 }, { -11493, 10, -4 }, { 43223, 10, -4 }, { 28242, 10, -4 }, { 3493, 10, -3 }, { -3168, 10, -4 }, { -5118, 10, -4 }, { 8108, 10, -4 }, { 11062, 10, -4 }, { 25805, 10, -4 }, { 2528, 10, -3 }, { -45623, 10, -4 } }, y { { 1572, 10, -4 }, { 24055, 10, -4 }, { -23406, 10, -4 }, { 7481, 10, -4 }, { -13269, 10, -4 }, { 35, 10, -3 }, { 11693, 10, -4 }, { -12247, 10, -4 }, { -2161, 10, -4 }, { 10437, 10, -4 }, { -13503, 10, -4 }, { -3478, 10, -4 }, { 7334, 10, -4 }, { 35122, 10, -4 }, { -29981, 10, -4 }, { 18965, 10, -4 }, { -23363, 10, -4 }, { 2559, 10, -4 }, { 5702, 10, -4 }, { 18024, 10, -4 }, { 34541, 10, -4 }, { 36318, 10, -4 }, { 44137, 10, -4 }, { -33502, 10, -4 }, { -2329, 10, -3 }, { -38623, 10, -4 }, { 6497, 10, -4 } }, z { { -4076, 10, -4 }, { -2, 10, -2 }, { -5375, 10, -4 }, { -3384, 10, -4 }, { 5861, 10, -4 }, { -2811, 10, -4 }, { -844, 10, -4 }, { -347, 10, -3 }, { -196, 10, -4 }, { 465, 10, -4 }, { -2163, 10, -4 }, { 116, 10, -3 }, { 6908, 10, -4 }, { 1834, 10, -4 }, { 6292, 10, -4 }, { 2168, 10, -4 }, { -2723, 10, -4 }, { 7493, 10, -4 }, { 16438, 10, -4 }, { 5186, 10, -4 }, { 1153, 10, -3 }, { -6496, 10, -4 }, { 2051, 10, -4 }, { 12482, 10, -4 }, { 12094, 10, -4 }, { 3128, 10, -4 }, { -2418, 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 "000020A500000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 723831, 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 { 3559, 10, -2 } }, { 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 18267025144606623799", "10967382 1 18411419535378838973", "10980938 120 18411984658707356199", "13140716 1 18051133889046153059", "13380536 305 18123481723872946612", "161256 15 18198911318584243206", "16945 1 18339364162023697415", "193761 8 17979073778194468516", "20511035 2 17682970142683544060", "20588541 1 18334579052975442879", "20645476 183 17680724910265238572", "20711985 365 17904763280393744541", "21501502 16 17979077085335000212", "21524375 3 17767688617499970261", "21650355 55 17036676770154904474", "2334 1 17691688204787371663", "23419403 2 15955465525379719192", "23463225 33 18408318882908867946", "23557571 272 17336471835599147974", "23559900 14 16686259068920259086", "2748010 2 18268431230825915021", "3250762 1 17980190886487885608", "34934 24 18340478989578716991", "53812653 166 18342453759448399601", "589210 1 17907015080386868768", "7364860 26 18412266155248483103", "81228 2 17619355307693562899" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27935, 10, -2 }, { 461, 10, -2 }, { 335, 10, -2 }, { 72, 10, -2 }, { 256, 10, -2 }, { 115, 10, -2 }, { -4, 10, -2 }, { -107, 10, -2 }, { -67, 10, -2 }, { -166, 10, -2 }, { -37, 10, -2 }, { -13, 10, -2 }, { -12, 10, -2 }, { 17, 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 { 581297, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1606, 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 "2010.05.05" }, value ivec { 5, 4, 6, 2, 3, 7, 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 { "18", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.63", "13 0.28", "14 0.28", "15 0.28", "16 0.15", "17 0.15", "2 -0.36", "27 0.5", "3 -0.36", "4 -0.65", "5 -0.57", "6 0.08", "7 0.08", "8 0.08", "9 0.09" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 12 anion", "6 6 7 8 9 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 } } }