PC-Compounds ::= { { id { id cid 11447 }, 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 }, element { 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, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 2, 3, 4, 9, 6, 7, 10, 5, 11, 12, 13, 14, 15, 8, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, 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 } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 4, below 9, parity any, 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 }, conformers { { x { { -3975, 10, -4 }, { -11189, 10, -4 }, { 10695, 10, -4 }, { -11419, 10, -4 }, { 19247, 10, -4 }, { -25512, 10, -4 }, { -11334, 10, -4 }, { 33488, 10, -4 }, { -3737, 10, -4 }, { -5865, 10, -4 }, { 15272, 10, -4 }, { 10936, 10, -4 }, { -6084, 10, -4 }, { -12294, 10, -4 }, { -21464, 10, -4 }, { 19414, 10, -4 }, { 15121, 10, -4 }, { -25719, 10, -4 }, { -29707, 10, -4 }, { -3214, 10, -3 }, { -16211, 10, -4 }, { -1223, 10, -4 }, { -16818, 10, -4 }, { 39449, 10, -4 }, { 38295, 10, -4 }, { 33641, 10, -4 } }, y { { 7254, 10, -4 }, { -6511, 10, -4 }, { 6957, 10, -4 }, { 18397, 10, -4 }, { -3881, 10, -4 }, { -578, 10, -3 }, { -12702, 10, -4 }, { -3735, 10, -4 }, { 10168, 10, -4 }, { -13456, 10, -4 }, { 16741, 10, -4 }, { 5626, 10, -4 }, { 27918, 10, -4 }, { 16207, 10, -4 }, { 1996, 10, -3 }, { -2372, 10, -4 }, { -13839, 10, -4 }, { -1053, 10, -4 }, { -15847, 10, -4 }, { -175, 10, -4 }, { -22513, 10, -4 }, { -14226, 10, -4 }, { -6461, 10, -4 }, { -11516, 10, -4 }, { 5914, 10, -4 }, { -5587, 10, -4 } }, z { { 3141, 10, -4 }, { 2397, 10, -4 }, { -1753, 10, -4 }, { -4358, 10, -4 }, { 4854, 10, -4 }, { 7828, 10, -4 }, { -11604, 10, -4 }, { -505, 10, -4 }, { 13737, 10, -4 }, { 9013, 10, -4 }, { 217, 10, -4 }, { -12643, 10, -4 }, { -3361, 10, -4 }, { -15044, 10, -4 }, { -321, 10, -4 }, { 15707, 10, -4 }, { 2989, 10, -4 }, { 17702, 10, -4 }, { 8889, 10, -4 }, { 116, 10, -3 }, { -11391, 10, -4 }, { -15482, 10, -4 }, { -18727, 10, -4 }, { 4363, 10, -4 }, { 14, 10, -2 }, { -11294, 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 "00002CB700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 75409, 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 { 20418, 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 { "12932741 1 17774425119449037520", "12932764 1 18272644645857943906", "137420 1 10828675716804900109", "15310529 11 18260269629322835130", "16714656 1 18413109454685979067", "18185500 45 17981883356504374727", "20871998 184 18341614780563107796", "21040471 1 17975968765741971776", "23211744 41 14260258413606735339", "23552423 10 18040999574350892992", "29004967 10 17969785378640405505", "369184 2 15626218013797965594" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16464, 10, -2 }, { 394, 10, -2 }, { 15, 10, -1 }, { 94, 10, -2 }, { 311, 10, -2 }, { 54, 10, -2 }, { -13, 10, -2 }, { -107, 10, -2 }, { 55, 10, -2 }, { -74, 10, -2 }, { -35, 10, -2 }, { -36, 10, -2 }, { -22, 10, -2 }, { 1, 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 { 288684, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1109, 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, 15, 11, 18, 14, 17, 13, 3, 6, 8, 16, 4, 2, 12, 9, 10, 7, 5 } } } } }, 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 { 3, 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 { "4", "1 4 hydrophobe", "1 8 hydrophobe", "3 2 6 7 hydrophobe", "4 1 2 3 5 hydrophobe" } } }, count { heavy-atom 8, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }