PC-Compounds ::= { { id { id cid 9727 }, 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 }, element { o, n, 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, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11 }, aid2 { 10, 24, 4, 11, 18, 4, 5, 12, 13, 14, 15, 6, 7, 8, 16, 9, 17, 10, 19, 10, 20, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 40089, 10, -4 }, { -37593, 10, -4 }, { -14058, 10, -4 }, { -23669, 10, -4 }, { 251, 10, -4 }, { 7018, 10, -4 }, { 687, 10, -3 }, { 20405, 10, -4 }, { 20258, 10, -4 }, { 27026, 10, -4 }, { -46596, 10, -4 }, { -15982, 10, -4 }, { -1605, 10, -3 }, { -21804, 10, -4 }, { -21616, 10, -4 }, { 1967, 10, -4 }, { 1703, 10, -4 }, { -39234, 10, -4 }, { 25563, 10, -4 }, { 2536, 10, -3 }, { -45086, 10, -4 }, { -56957, 10, -4 }, { -45304, 10, -4 }, { 43166, 10, -4 } }, y { { -293, 10, -4 }, { 99, 10, -4 }, { 379, 10, -4 }, { 176, 10, -4 }, { 199, 10, -4 }, { 12192, 10, -4 }, { -11962, 10, -4 }, { 12025, 10, -4 }, { -1213, 10, -3 }, { -136, 10, -4 }, { -549, 10, -4 }, { 9255, 10, -4 }, { -8213, 10, -4 }, { 898, 10, -3 }, { -8695, 10, -4 }, { 21732, 10, -4 }, { -21375, 10, -4 }, { -7944, 10, -4 }, { 21437, 10, -4 }, { -21634, 10, -4 }, { -9708, 10, -4 }, { -479, 10, -4 }, { 8114, 10, -4 }, { 887, 10, -3 } }, z { { 6469, 10, -4 }, { -1766, 10, -4 }, { -9365, 10, -4 }, { 2592, 10, -4 }, { -5179, 10, -4 }, { -2959, 10, -4 }, { -3484, 10, -4 }, { 955, 10, -4 }, { 431, 10, -4 }, { 2651, 10, -4 }, { 9656, 10, -4 }, { -15543, 10, -4 }, { -15913, 10, -4 }, { 8872, 10, -4 }, { 8724, 10, -4 }, { -4227, 10, -4 }, { -5163, 10, -4 }, { -7816, 10, -4 }, { 2657, 10, -4 }, { 174, 10, -3 }, { 15461, 10, -4 }, { 6133, 10, -4 }, { 16225, 10, -4 }, { 7552, 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 "000025FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 185097, 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 { 20297, 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 { "10219947 1 18410291410684224828", "11062470 55 13398630567053073572", "12032990 46 18263361408939239222", "12251169 10 18411138052181543287", "14252887 29 18336551533854624474", "15775835 57 17203608190073849955", "16945 1 18339062848925291084", "17844478 74 18040991821750366285", "20201158 50 18186239515545720659", "20279233 1 17894630344968477791", "20281407 28 17240486879600729107", "20645477 70 18266444422337560015", "20871998 22 18127132961845422046", "21119208 17 11025797604652031571", "22485316 2 16298382470370666571", "23380061 451 17530956943563166402", "23402539 116 14129050413645605519", "2748010 2 18051958231009817900", "276578 36 16702307832105118471" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21552, 10, -2 }, { 71, 10, -1 }, { 116, 10, -2 }, { 86, 10, -2 }, { 678, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -12, 10, -2 }, { -27, 10, -1 }, { -77, 10, -2 }, { 6, 10, -2 }, { 33, 10, -2 }, { 0, 10, 0 }, { 3, 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 { 433547, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1277, 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 "2010.05.05" }, value ivec { 1, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.53", "10 0.08", "11 0.27", "16 0.15", "17 0.15", "18 0.36", "19 0.15", "2 -0.9", "20 0.15", "24 0.45", "3 0.14", "4 0.27", "5 -0.14", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 1 donor", "1 2 cation", "1 2 donor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 11, 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 2 } } }