PC-Compounds ::= { { id { id cid 92108 }, 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 { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 2, 4, 5, 8, 3, 9, 10, 6, 7, 11, 6, 12, 13, 7, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 { { -1301, 10, -4 }, { -7107, 10, -4 }, { 7116, 10, -4 }, { 8034, 10, -4 }, { 8035, 10, -4 }, { 13811, 10, -4 }, { 13813, 10, -4 }, { -11234, 10, -4 }, { -15582, 10, -4 }, { -15586, 10, -4 }, { 7546, 10, -4 }, { 2572, 10, -4 }, { 15952, 10, -4 }, { 15952, 10, -4 }, { 2574, 10, -4 }, { 2474, 10, -3 }, { 1114, 10, -3 }, { 11146, 10, -4 }, { 24743, 10, -4 }, { -17676, 10, -4 }, { -6048, 10, -4 }, { -17676, 10, -4 }, { -17623, 10, -4 }, { -25223, 10, -4 }, { -1095, 10, -3 }, { -10958, 10, -4 }, { -25227, 10, -4 }, { -17626, 10, -4 } }, y { { -8837, 10, -4 }, { 5604, 10, -4 }, { 11784, 10, -4 }, { -8857, 10, -4 }, { -8853, 10, -4 }, { 5403, 10, -4 }, { 5406, 10, -4 }, { -20284, 10, -4 }, { 932, 10, -3 }, { 9314, 10, -4 }, { 227, 10, -2 }, { -10816, 10, -4 }, { -16393, 10, -4 }, { -16391, 10, -4 }, { -10808, 10, -4 }, { 5354, 10, -4 }, { 10715, 10, -4 }, { 10721, 10, -4 }, { 5356, 10, -4 }, { -19975, 10, -4 }, { -29933, 10, -4 }, { -19973, 10, -4 }, { 2009, 10, -3 }, { 4112, 10, -4 }, { 6895, 10, -4 }, { 6884, 10, -4 }, { 4107, 10, -4 }, { 20084, 10, -4 } }, z { { 2, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -1241, 10, -3 }, { 12413, 10, -4 }, { -12376, 10, -4 }, { 12372, 10, -4 }, { 3, 10, -4 }, { 12329, 10, -4 }, { -1233, 10, -3 }, { -4, 10, -4 }, { -21702, 10, -4 }, { -11661, 10, -4 }, { 11666, 10, -4 }, { 21706, 10, -4 }, { -11683, 10, -4 }, { -21572, 10, -4 }, { 21566, 10, -4 }, { 11675, 10, -4 }, { -8844, 10, -4 }, { 5, 10, -4 }, { 885, 10, -3 }, { 12434, 10, -4 }, { 12109, 10, -4 }, { 21917, 10, -4 }, { -21917, 10, -4 }, { -12103, 10, -4 }, { -12439, 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 "000167CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 475671, 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 { 10148, 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 { "12423570 1 10883081927052934680", "13024252 1 12290692733413186473", "137420 1 17418373584181821090", "16945 1 11480550962097318428", "29004967 10 9777552500307691714", "369184 2 13725965688622699795", "5084963 1 12433569643556944184", "68250623 7 15530021427887888248" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2058, 10, -1 }, { 184, 10, -2 }, { 167, 10, -2 }, { 153, 10, -2 }, { 27, 10, -2 }, { 67, 10, -2 }, { 0, 10, 0 }, { -37, 10, -2 }, { 0, 10, 0 }, { 46, 10, -2 }, { 0, 10, 0 }, { -2, 10, -1 }, { -18, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 431695, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 119, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 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 { "0" } }, { 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 { 1, 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 { "2", "3 2 9 10 hydrophobe", "7 1 2 3 4 5 6 7 rings" } } }, count { heavy-atom 10, 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 } } }