PC-Compounds ::= { { id { id cid 6781 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 9, 13, 10, 14, 9, 10, 6, 7, 9, 8, 10, 11, 17, 12, 18, 12, 19, 20, 15, 21, 22, 16, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, double, double, single, double, single, double, 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 }, conformers { { x { { -20629, 10, -4 }, { 23748, 10, -4 }, { -20404, 10, -4 }, { 7292, 10, -4 }, { -7835, 10, -4 }, { 5996, 10, -4 }, { -13368, 10, -4 }, { 14291, 10, -4 }, { -16764, 10, -4 }, { 12078, 10, -4 }, { -507, 10, -3 }, { 8759, 10, -4 }, { -29459, 10, -4 }, { 30686, 10, -4 }, { -32582, 10, -4 }, { 43261, 10, -4 }, { -2413, 10, -3 }, { 25111, 10, -4 }, { -9377, 10, -4 }, { 15217, 10, -4 }, { -24628, 10, -4 }, { -38708, 10, -4 }, { 33306, 10, -4 }, { 2421, 10, -3 }, { -23393, 10, -4 }, { -39321, 10, -4 }, { -37243, 10, -4 }, { 48824, 10, -4 }, { 40795, 10, -4 }, { 49741, 10, -4 } }, y { { -8513, 10, -4 }, { -6827, 10, -4 }, { -3295, 10, -4 }, { -12814, 10, -4 }, { 9749, 10, -4 }, { 7967, 10, -4 }, { 22091, 10, -4 }, { 18527, 10, -4 }, { -1087, 10, -4 }, { -4802, 10, -4 }, { 3265, 10, -3 }, { 30869, 10, -4 }, { -19491, 10, -4 }, { -19081, 10, -4 }, { -26445, 10, -4 }, { -19498, 10, -4 }, { 23604, 10, -4 }, { 17524, 10, -4 }, { 42261, 10, -4 }, { 39103, 10, -4 }, { -26516, 10, -4 }, { -15746, 10, -4 }, { -19604, 10, -4 }, { -27536, 10, -4 }, { -30072, 10, -4 }, { -3491, 10, -3 }, { -1948, 10, -3 }, { -28752, 10, -4 }, { -18791, 10, -4 }, { -10984, 10, -4 } }, z { { -4923, 10, -4 }, { -1692, 10, -4 }, { 17496, 10, -4 }, { 1325, 10, -3 }, { 1993, 10, -4 }, { 1632, 10, -4 }, { -142, 10, -3 }, { -2143, 10, -4 }, { 5886, 10, -4 }, { 5135, 10, -4 }, { -5194, 10, -4 }, { -5555, 10, -4 }, { -2376, 10, -4 }, { 892, 10, -4 }, { -15456, 10, -4 }, { -7525, 10, -4 }, { -1177, 10, -4 }, { -2391, 10, -4 }, { -7843, 10, -4 }, { -8462, 10, -4 }, { 4506, 10, -4 }, { 2145, 10, -4 }, { 11517, 10, -4 }, { -1678, 10, -4 }, { -20179, 10, -4 }, { -13874, 10, -4 }, { -22504, 10, -4 }, { -5792, 10, -4 }, { -1817, 10, -3 }, { -5193, 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 "00001A7D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 421416, 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 { 15224, 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 { "11578080 2 17774141539980979249", "116883 192 18339341033994210357", "12553582 1 18335702723684184426", "13083527 12 18121751045711055768", "13931106 250 18051671283770479470", "14817 1 14088896566963839617", "15669948 3 17901386697723474834", "16945 1 17975427019936706321", "17539 30 18267570326032447959", "20602899 9 17482257224263995755", "20645476 183 16809566140492794600", "20645477 70 17976240659243153623", "20671657 53 18339068389133013743", "20871998 184 18050015384788267681", "21421566 26 18270131106205104622", "21524375 3 17179960731481407912", "23114952 82 17970898093213778269", "23419403 2 16962037870316775948", "23530152 11 16968855048535184373", "23557571 272 18127394680288692546", "23559900 14 17836080071359215202", "23598291 2 18270688674733327947", "23728640 28 17616517468014053026", "25 1 17612866415547837541", "257057 1 18410846672699005252", "2748010 2 18334572430315714224", "3060560 45 17327159452820356253", "3071541 250 18336551628412288199", "53812653 217 18047748204728246667", "6338986 31 18410845581745741471", "6992083 37 18200331926119513387", "81228 2 18264757779757780465" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3058, 10, -1 }, { 517, 10, -2 }, { 4, 10, 0 }, { 113, 10, -2 }, { 271, 10, -2 }, { 209, 10, -2 }, { 15, 10, -2 }, { -672, 10, -2 }, { -157, 10, -2 }, { -39, 10, -2 }, { -156, 10, -2 }, { -59, 10, -2 }, { -5, 10, -1 }, { -64, 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 { 628331, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 177, 10, 0 } } } } }, 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, 16, 6, 9, 18, 28, 4, 23, 11, 25, 5, 13, 14, 17, 3, 12, 19, 10, 22, 21, 27, 24, 26, 20, 8, 15, 2, 7 } } } } }, 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 -0.43", "10 0.63", "11 -0.15", "12 -0.15", "13 0.28", "14 0.28", "17 0.15", "18 0.15", "19 0.15", "2 -0.43", "20 0.15", "3 -0.57", "4 -0.57", "5 0.09", "6 0.09", "7 -0.15", "8 -0.15", "9 0.63" } }, { 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 { 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 3 acceptor", "1 4 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 } } }