PC-Compounds ::= { { id { id cid 11415814 }, 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 }, element { br, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 9, 13, 29, 19, 5, 7, 20, 6, 11, 9, 12, 8, 10, 15, 16, 10, 21, 14, 22, 13, 23, 14, 24, 17, 25, 18, 26, 19, 27, 19, 28 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 19198, 10, -4 }, { 57463, 10, -4 }, { -60409, 10, -4 }, { 2108, 10, -4 }, { 16099, 10, -4 }, { 2183, 10, -3 }, { -6604, 10, -4 }, { -19965, 10, -4 }, { 12615, 10, -4 }, { -701, 10, -4 }, { 2432, 10, -3 }, { 35822, 10, -4 }, { 43906, 10, -4 }, { 38176, 10, -4 }, { -2594, 10, -3 }, { -28563, 10, -4 }, { -39242, 10, -4 }, { -419, 10, -2 }, { -48213, 10, -4 }, { -1405, 10, -4 }, { -6721, 10, -4 }, { 19951, 10, -4 }, { 40673, 10, -4 }, { 44445, 10, -4 }, { -1998, 10, -3 }, { -25074, 10, -4 }, { -43809, 10, -4 }, { -4842, 10, -3 }, { 59738, 10, -4 } }, y { { -34258, 10, -4 }, { 3984, 10, -4 }, { 4381, 10, -4 }, { 9427, 10, -4 }, { 7944, 10, -4 }, { -5011, 10, -4 }, { -1263, 10, -4 }, { 139, 10, -4 }, { -167, 10, -2 }, { -1461, 10, -3 }, { 19306, 10, -4 }, { -6111, 10, -4 }, { 5292, 10, -4 }, { 17969, 10, -4 }, { 134, 10, -2 }, { -11594, 10, -4 }, { 14972, 10, -4 }, { -1037, 10, -3 }, { 3103, 10, -4 }, { 18889, 10, -4 }, { -23575, 10, -4 }, { 29263, 10, -4 }, { -15833, 10, -4 }, { 26842, 10, -4 }, { 22436, 10, -4 }, { -21806, 10, -4 }, { 24802, 10, -4 }, { -1903, 10, -3 }, { -5472, 10, -4 } }, z { { -4, 10, -4 }, { 1, 10, -3 }, { -2, 10, -4 }, { -3, 10, -4 }, { -8, 10, -4 }, { -4, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { -3, 10, -4 }, { -6, 10, -4 }, { 2, 10, -4 }, { 5, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { 8, 10, -4 }, { 1, 10, -4 }, { 7, 10, -4 }, { -2, 10, -4 }, { -11, 10, -4 }, { -6, 10, -4 }, { -7, 10, -4 }, { 6, 10, -4 }, { 3, 10, -4 }, { 6, 10, -4 }, { 18, 10, -4 }, { 3, 10, -4 }, { 13, 10, -4 }, { 13, 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 "00AE310600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 690738, 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 { 4062, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17762338020516624550", "10608611 8 18336543824768084205", "10616163 171 18339643442515381999", "10693767 8 17987521416579108710", "10967382 1 18410856538397198086", "11471102 20 18411136918178256382", "11578080 2 16879898639357097798", "12107183 9 17621323438092426177", "12236239 1 17775003475275913645", "12403259 415 18336536192384852692", "12592029 89 18410012126520968402", "12644460 14 18334859368337650170", "12730499 353 18409176510373678979", "12788726 201 17202771384906344817", "13009979 54 17414156802650326394", "13140716 1 18338227293081636858", "13836976 161 18335143107073024172", "138480 1 17906170650882915650", "14341114 176 18410018710605365651", "14790565 3 18337397140360153468", "15196674 1 18410855481602998274", "15442244 35 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"4990 188 18060427919228429892", "5104073 3 18263087622169968211", "542803 24 17385725811298978493", "543358 83 18269278967175864563", "58051976 378 18341895181998513015", "59755656 215 18408605833631355630", "6138700 20 18338521833871581926", "633830 44 18342736359980731892", "7364860 26 18340206276367367350", "77779 3 18410856564261921413", "8272917 22 18412266099245304718", "9709674 26 18409173194954559251", "9999458 23 18334576863085441150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38023, 10, -2 }, { 1098, 10, -2 }, { 255, 10, -2 }, { 61, 10, -2 }, { 597, 10, -2 }, { 188, 10, -2 }, { 0, 10, 0 }, { -355, 10, -2 }, { 0, 10, 0 }, { -197, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 826943, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2104, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.11", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.14", "19 0.54", "2 -0.53", "20 0.4", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.57", "4 -0.6", "5 0.1", "6 0.03", "7 0.1", "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 { 2, 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 { "8", "1 1 hydrophobe", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 4 5 6 7 9 10 rings", "6 5 6 11 12 13 14 rings", "6 8 15 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 11 } } }