PC-Compounds ::= { { id { id cid 59105129 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 12, 12, 12 }, aid2 { 9, 22, 11, 4, 8, 17, 12, 18, 6, 7, 8, 9, 13, 10, 14, 15, 11, 11, 16, 19, 20, 21 }, order { single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 6, lbottom 7, right 8, rtop 3, rbottom 15, parity any, type planar } }, 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 }, conformers { { x { { -31231, 10, -4 }, { -35843, 10, -4 }, { 26709, 10, -4 }, { 39155, 10, -4 }, { 2772, 10, -4 }, { -8103, 10, -4 }, { -263, 10, -4 }, { 15535, 10, -4 }, { -20903, 10, -4 }, { -12926, 10, -4 }, { -24221, 10, -4 }, { 49318, 10, -4 }, { -5706, 10, -4 }, { 7644, 10, -4 }, { 17681, 10, -4 }, { -15296, 10, -4 }, { 26008, 10, -4 }, { 40743, 10, -4 }, { 47839, 10, -4 }, { 49378, 10, -4 }, { 59196, 10, -4 }, { -39551, 10, -4 } }, y { { 17102, 10, -4 }, { -10496, 10, -4 }, { -1095, 10, -4 }, { 4997, 10, -4 }, { 2312, 10, -4 }, { 11968, 10, -4 }, { -11904, 10, -4 }, { 6501, 10, -4 }, { 7989, 10, -4 }, { -16253, 10, -4 }, { -6573, 10, -4 }, { -4549, 10, -4 }, { 22562, 10, -4 }, { -19314, 10, -4 }, { 17167, 10, -4 }, { -26828, 10, -4 }, { -11092, 10, -4 }, { 7414, 10, -4 }, { -756, 10, -3 }, { -13495, 10, -4 }, { 112, 10, -4 }, { 12059, 10, -4 } }, z { { -615, 10, -4 }, { -183, 10, -4 }, { 682, 10, -4 }, { 1748, 10, -4 }, { 225, 10, -4 }, { -133, 10, -4 }, { 438, 10, -4 }, { 358, 10, -4 }, { -274, 10, -4 }, { 306, 10, -4 }, { -62, 10, -4 }, { -2491, 10, -4 }, { -287, 10, -4 }, { 669, 10, -4 }, { 102, 10, -4 }, { 447, 10, -4 }, { 2121, 10, -4 }, { 11528, 10, -4 }, { -12919, 10, -4 }, { 3834, 10, -4 }, { -1785, 10, -4 }, { -662, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0385DF6900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 262354, 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 { 26842, 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 { "12032990 46 18338239374328923995", "13024252 1 13406788930852412567", "13690532 89 18335700567831588894", "14325111 11 18410573968240724256", "14577589 140 18060137665201598038", "14993402 34 17822006531921337110", "15219456 202 18059020483925417982", "15775835 57 18260830345592705720", "16945 1 18338234976720165267", "1986462 14 18410577275465652236", "20645464 45 18059863856556621333", "20871998 184 18200316640241560823", "23402539 116 18271518780216011279", "23402655 69 18197199375276017005", "23463225 33 18334292033591780290", "23559900 14 18272086072850704528", "2748010 2 18266747891852043799", "43471831 8 18261386711477859226", "6333449 129 18413668002472105741" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22525, 10, -2 }, { 721, 10, -2 }, { 153, 10, -2 }, { 59, 10, -2 }, { 885, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { 24, 10, -2 }, { 33, 10, -2 }, { -129, 10, -2 }, { 1, 10, -2 }, { 4, 10, -2 }, { 1, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 460096, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1303, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 4, 5, 2 } } } } }, 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 -0.53", "10 -0.14", "11 0.54", "12 0.27", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.4", "18 0.36", "2 -0.57", "22 0.45", "3 -0.51", "4 -0.62", "6 -0.15", "7 -0.15", "8 -0.05", "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 { 2, 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 { "5", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 donor", "6 5 6 7 9 10 11 rings" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 20 } } }