PC-Compounds ::= { { id { id cid 11522157 }, 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, 32, 33, 34, 35, 36, 37 }, element { o, o, o, n, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21 }, aid2 { 9, 13, 18, 37, 22, 7, 10, 25, 6, 7, 9, 8, 12, 11, 10, 14, 23, 24, 15, 13, 16, 17, 26, 27, 19, 18, 28, 20, 29, 21, 30, 31, 32, 33, 20, 22, 34, 35, 22, 36 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, 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, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -21974, 10, -4 }, { 58164, 10, -4 }, { -60196, 10, -4 }, { 305, 10, -3 }, { -143, 10, -4 }, { 13266, 10, -4 }, { -5959, 10, -4 }, { 22499, 10, -4 }, { -10408, 10, -4 }, { 16968, 10, -4 }, { -19445, 10, -4 }, { 1969, 10, -3 }, { -28028, 10, -4 }, { 36447, 10, -4 }, { 25313, 10, -4 }, { -2592, 10, -3 }, { 2149, 10, -3 }, { 44672, 10, -4 }, { -41377, 10, -4 }, { 39118, 10, -4 }, { -39248, 10, -4 }, { -4798, 10, -3 }, { -6535, 10, -4 }, { -13448, 10, -4 }, { -462, 10, -4 }, { 29118, 10, -4 }, { 13369, 10, -4 }, { 41297, 10, -4 }, { 21059, 10, -4 }, { -19975, 10, -4 }, { 25873, 10, -4 }, { 28175, 10, -4 }, { 11961, 10, -4 }, { -47713, 10, -4 }, { 45406, 10, -4 }, { -43987, 10, -4 }, { 62297, 10, -4 } }, y { { -19802, 10, -4 }, { 7106, 10, -4 }, { 7721, 10, -4 }, { 13352, 10, -4 }, { -10721, 10, -4 }, { -12879, 10, -4 }, { 2845, 10, -4 }, { -1256, 10, -4 }, { -21559, 10, -4 }, { 11688, 10, -4 }, { 4253, 10, -4 }, { -26352, 10, -4 }, { -7558, 10, -4 }, { -2584, 10, -4 }, { 22915, 10, -4 }, { 17388, 10, -4 }, { -33411, 10, -4 }, { 8647, 10, -4 }, { -656, 10, -3 }, { 21391, 10, -4 }, { 18679, 10, -4 }, { 6697, 10, -4 }, { -31485, 10, -4 }, { -2179, 10, -3 }, { 22815, 10, -4 }, { -2573, 10, -3 }, { -3254, 10, -3 }, { -12302, 10, -4 }, { 32921, 10, -4 }, { 26445, 10, -4 }, { -43318, 10, -4 }, { -27914, 10, -4 }, { -34846, 10, -4 }, { -15263, 10, -4 }, { 30206, 10, -4 }, { 28427, 10, -4 }, { 15879, 10, -4 } }, z { { -3081, 10, -4 }, { -2061, 10, -4 }, { -729, 10, -4 }, { 1495, 10, -4 }, { 283, 10, -3 }, { 2837, 10, -4 }, { 1384, 10, -4 }, { 116, 10, -3 }, { 5087, 10, -4 }, { 837, 10, -4 }, { 229, 10, -4 }, { 5039, 10, -4 }, { -12, 10, -2 }, { 107, 10, -4 }, { -281, 10, -4 }, { -87, 10, -4 }, { -8176, 10, -4 }, { -1082, 10, -4 }, { -1744, 10, -4 }, { -123, 10, -3 }, { -456, 10, -4 }, { -877, 10, -4 }, { 2648, 10, -4 }, { 15638, 10, -4 }, { 966, 10, -4 }, { 10562, 10, -4 }, { 11525, 10, -4 }, { 67, 10, -4 }, { -496, 10, -4 }, { 198, 10, -4 }, { -6562, 10, -4 }, { -14883, 10, -4 }, { -13382, 10, -4 }, { -3043, 10, -4 }, { -2126, 10, -4 }, { -481, 10, -4 }, { -2802, 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 "00AFD06D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 733107, 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 { 50825, 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 { "10411042 1 17689433784981423714", "10616163 171 18338797926309895071", "10693767 8 17987520321383436782", "10967382 1 18410011009491646584", "11370993 70 18410290354312225952", "12107183 9 17621604908779730089", "12236239 1 17988924444907602609", "12403259 415 18199471154771063448", "12592029 89 18408604755805535098", "12644460 14 18187645760652266050", "12730499 353 18409176510415734099", "12788726 201 17417536796236669065", "12838862 33 18337652183612206692", "13140716 1 18336819909544981976", "13464514 151 18409171000078272610", "138480 1 17905889180311747250", "14466204 15 18411129247831370560", "14790565 3 18337397140001476684", "15196674 1 18337672022023253881", "15442244 35 18124032334506431489", "15475509 8 16980141015618950742", "15536298 74 18341049605911799851", "1601671 61 18408884032022811724", "18681886 176 18340200908085509032", "19591789 44 18123751112779966299", "200 152 17917712426328808993", "20645477 70 18340205185160610319", "21033648 144 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"59755656 215 18408888412514894628", "6138700 20 18338521842519350414", "633830 44 18340482387066686028", "7364860 26 18340487768602945022", "8272917 22 18412264999744044574", "9709674 26 18410296899958994747", "9981440 41 18264201590156931346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43016, 10, -2 }, { 1027, 10, -2 }, { 303, 10, -2 }, { 68, 10, -2 }, { 395, 10, -2 }, { 165, 10, -2 }, { -1, 10, -2 }, { -503, 10, -2 }, { -93, 10, -2 }, { -187, 10, -2 }, { -22, 10, -2 }, { -9, 10, -2 }, { 18, 10, -2 }, { 5, 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 { 961592, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2262, 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 -0.36", "10 0.1", "12 0.14", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "18 0.08", "19 -0.14", "2 -0.53", "20 -0.15", "21 -0.14", "22 0.54", "25 0.4", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "4 -0.6", "5 -0.14", "6 -0.17", "7 0.1", "8 0.03", "9 0.42" } }, { 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 { 16, 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 { "10", "1 1 acceptor", "1 17 hydrophobe", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 1 5 7 9 11 13 rings", "6 11 13 16 19 21 22 rings", "6 4 5 6 7 8 10 rings", "6 8 10 14 15 18 20 rings" } } }, count { heavy-atom 22, 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 } } }