PC-Compounds ::= { { id { id cid 10231 }, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16 }, aid2 { 6, 12, 7, 12, 8, 14, 9, 15, 8, 10, 11, 7, 9, 10, 9, 17, 13, 18, 19, 20, 21, 16, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, 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 { { -2909, 10, -3 }, { -22363, 10, -4 }, { 15446, 10, -4 }, { -109, 10, -2 }, { 10204, 10, -4 }, { -15884, 10, -4 }, { -12042, 10, -4 }, { 6278, 10, -4 }, { -6946, 10, -4 }, { 951, 10, -4 }, { 2436, 10, -3 }, { -33134, 10, -4 }, { 32967, 10, -4 }, { 17707, 10, -4 }, { -21145, 10, -4 }, { 4359, 10, -3 }, { 3801, 10, -4 }, { 24619, 10, -4 }, { 28635, 10, -4 }, { -41064, 10, -4 }, { -37141, 10, -4 }, { 30403, 10, -4 }, { 28219, 10, -4 }, { 15751, 10, -4 }, { 11587, 10, -4 }, { -20341, 10, -4 }, { -19982, 10, -4 }, { -30999, 10, -4 }, { 49419, 10, -4 }, { 46626, 10, -4 } }, y { { 4, 10, -3 }, { 2292, 10, -3 }, { -16252, 10, -4 }, { -22146, 10, -4 }, { 7141, 10, -4 }, { 1132, 10, -4 }, { 14197, 10, -4 }, { -6209, 10, -4 }, { -9316, 10, -4 }, { 17535, 10, -4 }, { 10426, 10, -4 }, { 1388, 10, -3 }, { 12842, 10, -4 }, { -24365, 10, -4 }, { -27224, 10, -4 }, { 5399, 10, -4 }, { 27894, 10, -4 }, { 19467, 10, -4 }, { 2572, 10, -4 }, { 15081, 10, -4 }, { 16546, 10, -4 }, { 21286, 10, -4 }, { -27397, 10, -4 }, { -18966, 10, -4 }, { -33412, 10, -4 }, { -23132, 10, -4 }, { -38085, 10, -4 }, { -25061, 10, -4 }, { 773, 10, -3 }, { -3096, 10, -4 } }, z { { -4498, 10, -4 }, { -1041, 10, -4 }, { 4236, 10, -4 }, { -2239, 10, -4 }, { 5022, 10, -4 }, { -1401, 10, -4 }, { 573, 10, -4 }, { 3005, 10, -4 }, { -254, 10, -4 }, { 3801, 10, -4 }, { 8493, 10, -4 }, { -4244, 10, -4 }, { -3623, 10, -4 }, { -7257, 10, -4 }, { 6324, 10, -4 }, { -6897, 10, -4 }, { 5302, 10, -4 }, { 14722, 10, -4 }, { 14858, 10, -4 }, { 3226, 10, -4 }, { -14091, 10, -4 }, { -9976, 10, -4 }, { -7222, 10, -4 }, { -16589, 10, -4 }, { -6731, 10, -4 }, { 16454, 10, -4 }, { 6897, 10, -4 }, { 2105, 10, -4 }, { -15741, 10, -4 }, { -88, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000027F700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 571144, 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 { 35684, 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 { "10062212 137 18337099125622310186", "10967382 1 18339638936719622425", "11206711 2 18194675088828284734", "11680986 33 18339645538311495594", "12138202 97 18260820518876233503", "13140716 1 18122900099607606921", "13380535 21 18411426102383997058", "13380535 76 18411691067664670850", "13380536 305 18050007692512286043", "13538477 17 18115292479923348880", "16945 1 18339069488570515545", "193761 8 18411133628049048667", "20510252 161 18125443261423196176", "20588541 1 18411979187019065993", "20645476 183 18186800279218337372", "20871998 184 18196652015214654823", "21501502 16 18410566267148325074", "22802520 49 18272657895589458736", "2334 1 17689989459365006585", "23419403 2 16982425998761532175", "23493267 7 18186238441761536536", "23526113 38 17775288283464127648", "23552423 10 18051123692804451945", "23559900 14 18054508007329224902", "25 1 18341048510605520580", "2748010 2 18265608797636823589", "7364860 26 18127967516966607022", "9999458 23 17904208023048789765" } }, { 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 }, { 547, 10, -2 }, { 29, 10, -1 }, { 81, 10, -2 }, { 334, 10, -2 }, { 16, 10, -1 }, { -3, 10, -2 }, { -176, 10, -2 }, { 12, 10, -1 }, { -129, 10, -2 }, { 0, 10, 0 }, { 23, 10, -2 }, { 5, 10, -2 }, { 56, 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 { 650574, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1717, 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, 12, 10, 11, 5, 13, 6, 8, 4, 9, 3, 7, 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 { "20", "1 -0.36", "10 -0.15", "11 0.28", "12 0.56", "13 -0.29", "14 0.28", "15 0.28", "16 -0.3", "17 0.15", "2 -0.36", "22 0.15", "29 0.15", "3 -0.36", "30 0.15", "4 -0.36", "5 -0.14", "6 0.08", "7 0.08", "8 0.08", "9 0.08" } }, { 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 { 46, 10, -1 } }, { 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 { "7", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 1 2 6 7 12 rings", "6 5 6 7 8 9 10 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 } } }