PC-Compounds ::= { { id { id cid 54683792 }, 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, 31 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 13, 31, 11, 12, 14, 8, 10, 14, 8, 12, 16, 11, 12, 18, 9, 11, 13, 17, 19, 20, 15, 15, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, 31 }, conformers { { x { { 3087, 10, -4 }, { -20488, 10, -4 }, { -28665, 10, -4 }, { 38524, 10, -4 }, { 16742, 10, -4 }, { -6853, 10, -4 }, { -24273, 10, -4 }, { 2748, 10, -4 }, { -1468, 10, -4 }, { 22181, 10, -4 }, { -16144, 10, -4 }, { -20485, 10, -4 }, { 8126, 10, -4 }, { 26334, 10, -4 }, { 21249, 10, -4 }, { -3574, 10, -4 }, { 21253, 10, -4 }, { -38295, 10, -4 }, { 18708, 10, -4 }, { 32914, 10, -4 }, { 2843, 10, -3 }, { -194, 10, -4 }, { 3398, 10, -4 }, { -12514, 10, -4 }, { 2624, 10, -3 }, { 10845, 10, -4 }, { 26036, 10, -4 }, { -43976, 10, -4 }, { -39498, 10, -4 }, { -42186, 10, -4 }, { -5844, 10, -4 } }, y { { 32799, 10, -4 }, { 23515, 10, -4 }, { -21356, 10, -4 }, { 2496, 10, -4 }, { -6174, 10, -4 }, { -13843, 10, -4 }, { 1085, 10, -4 }, { -3678, 10, -4 }, { 9143, 10, -4 }, { -1954, 10, -3 }, { 12116, 10, -4 }, { -12088, 10, -4 }, { 20059, 10, -4 }, { 4112, 10, -4 }, { 17921, 10, -4 }, { -26559, 10, -4 }, { -2353, 10, -3 }, { 3524, 10, -4 }, { -27156, 10, -4 }, { -19388, 10, -4 }, { 26033, 10, -4 }, { -33741, 10, -4 }, { -24998, 10, -4 }, { -3093, 10, -3 }, { -16207, 10, -4 }, { -24317, 10, -4 }, { -33245, 10, -4 }, { 3742, 10, -4 }, { 13095, 10, -4 }, { -4512, 10, -4 }, { 32357, 10, -4 } }, z { { 1824, 10, -4 }, { -1567, 10, -4 }, { -725, 10, -4 }, { -2592, 10, -4 }, { -1554, 10, -4 }, { -3709, 10, -4 }, { 2394, 10, -4 }, { -1934, 10, -4 }, { -549, 10, -4 }, { 689, 10, -4 }, { 23, 10, -4 }, { -505, 10, -4 }, { 172, 10, -4 }, { -1889, 10, -4 }, { -851, 10, -4 }, { -10111, 10, -4 }, { 15271, 10, -4 }, { 5613, 10, -4 }, { -6167, 10, -4 }, { -1621, 10, -4 }, { -478, 10, -4 }, { -2603, 10, -4 }, { -1839, 10, -3 }, { -1471, 10, -3 }, { 21711, 10, -4 }, { 18564, 10, -4 }, { 16869, 10, -4 }, { -3741, 10, -4 }, { 10769, 10, -4 }, { 11936, 10, -4 }, { 558, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342689000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 644993, 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 { 30468, 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 { "10967382 1 18411703162250287445", "11132069 177 18341331171029991912", "12382932 28 18341041948232823296", "12553582 1 18409726266023692243", "13140716 1 18122061176250882696", "13221675 6 18411422838288025286", "14178342 30 18125427855111748360", "14251711 518 18339353162623359030", "14790565 3 18266478652826475692", "15196674 1 18340209720693463092", "15375462 189 18333733511369781402", "15490181 8 17619908357710541156", "15775835 57 18410583897951807579", "16945 1 18338228370606770453", "193761 8 18411417345088131229", "21267235 1 18339654450099589903", "21501502 16 18337389331676306447", "22112679 90 18269250461758008922", "22344851 341 18268987768562163488", "22445834 79 18335422361198325203", "2334 1 18411135792691116036", "23419403 2 15471328754389376807", "23463225 33 18337392625805465683", "23552423 10 18264207091920073629", "23559900 14 17983580698581126318", "2748010 2 18340205168054451292", "2897 32 18265614462461199884", "335352 9 18412267241727509917", "34934 24 18410005537655728208", "352729 6 17690278209789768556", "7364860 26 18341333310329990998", "7832392 63 18341896320069816267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33201, 10, -2 }, { 49, 10, -1 }, { 334, 10, -2 }, { 83, 10, -2 }, { 97, 10, -2 }, { 36, 10, -2 }, { -16, 10, -2 }, { -47, 10, -2 }, { -65, 10, -2 }, { -31, 10, -2 }, { -2, 10, -2 }, { -23, 10, -2 }, { -49, 10, -2 }, { -62, 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 { 709587, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1832, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, 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 { "19", "1 -0.53", "10 0.3", "11 0.62", "12 0.69", "13 0.08", "14 0.62", "15 -0.14", "16 0.3", "18 0.3", "2 -0.57", "21 0.15", "3 -0.57", "31 0.45", "4 -0.57", "5 -0.47", "6 -0.47", "7 -0.42", "8 0.22", "9 0.01" } }, { 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 { "6", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 5 8 9 13 14 15 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 18, 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 3 } } }