PC-Compound ::= { id { id cid 2797618 }, 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 }, element { s, o, o, o, n, n, 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, h }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 10, 10, 11, 11, 11, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 17, 6, 12, 7, 7, 9, 12, 9, 14, 9, 10, 13, 14, 23, 12, 24, 25, 15, 26, 16, 16, 27, 28, 18, 19, 20, 29, 21, 30, 22, 31, 22, 32, 33 }, order { single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 41815, 10, -4 }, { 13908, 10, -4 }, { -46645, 10, -4 }, { -26296, 10, -4 }, { 6738, 10, -4 }, { 57, 10, -3 }, { -35111, 10, -4 }, { -16079, 10, -4 }, { -2944, 10, -4 }, { -19185, 10, -4 }, { 30343, 10, -4 }, { 16739, 10, -4 }, { -25728, 10, -4 }, { -31939, 10, -4 }, { -38482, 10, -4 }, { -41588, 10, -4 }, { 34596, 10, -4 }, { 33388, 10, -4 }, { 3021, 10, -3 }, { 27759, 10, -4 }, { 2458, 10, -3 }, { 23355, 10, -4 }, { -11621, 10, -4 }, { 30259, 10, -4 }, { 34351, 10, -4 }, { -23676, 10, -4 }, { -45996, 10, -4 }, { -51627, 10, -4 }, { 36834, 10, -4 }, { 31074, 10, -4 }, { 26819, 10, -4 }, { 21144, 10, -4 }, { 18971, 10, -4 } }, y { { -10326, 10, -4 }, { -30805, 10, -4 }, { 23353, 10, -4 }, { 25552, 10, -4 }, { -10532, 10, -4 }, { -29926, 10, -4 }, { 18849, 10, -4 }, { -12316, 10, -4 }, { -17696, 10, -4 }, { 537, 10, -4 }, { -17431, 10, -4 }, { -18976, 10, -4 }, { -19943, 10, -4 }, { 5763, 10, -4 }, { -14717, 10, -4 }, { -1864, 10, -4 }, { 5832, 10, -4 }, { 14602, 10, -4 }, { 9595, 10, -4 }, { 27217, 10, -4 }, { 22211, 10, -4 }, { 31022, 10, -4 }, { 6449, 10, -4 }, { -11217, 10, -4 }, { -27183, 10, -4 }, { -29991, 10, -4 }, { -20654, 10, -4 }, { 1876, 10, -4 }, { 11895, 10, -4 }, { 2855, 10, -4 }, { 34085, 10, -4 }, { 25172, 10, -4 }, { 40844, 10, -4 } }, z { { 94, 10, -4 }, { 1048, 10, -4 }, { 351, 10, -3 }, { 11448, 10, -4 }, { 7314, 10, -4 }, { -3135, 10, -4 }, { 5547, 10, -4 }, { -1266, 10, -4 }, { 918, 10, -4 }, { 3177, 10, -4 }, { 12428, 10, -4 }, { 7107, 10, -4 }, { -7846, 10, -4 }, { 1039, 10, -4 }, { -9982, 10, -4 }, { -554, 10, -3 }, { -2383, 10, -4 }, { 8367, 10, -4 }, { -15052, 10, -4 }, { 6435, 10, -4 }, { -16984, 10, -4 }, { -6241, 10, -4 }, { 8292, 10, -4 }, { 21434, 10, -4 }, { 15393, 10, -4 }, { -11451, 10, -4 }, { -15106, 10, -4 }, { -7384, 10, -4 }, { 18313, 10, -4 }, { -23537, 10, -4 }, { 14796, 10, -4 }, { -26853, 10, -4 }, { -7745, 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 "002AB03200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 508965, 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 { 35602, 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 { "10498660 4 18122623022471282247", "10708813 3 18409731759303064844", "11582403 64 16483291898222606904", "11725454 13 16626571465998683112", "12173636 292 18268987768414873167", "12403260 363 18339069501608450078", "12422481 6 17973414661035125576", "12633257 1 17240475910243673626", "12788726 201 17107070231810911942", "13122387 1 17400643722966506788", "13583140 156 17458058257601108867", "14787075 74 17754451584503696771", "1601671 61 18337670790027360738", "17980427 23 18126821868552685426", "20567600 299 18340482266617970104", "21033648 29 16226035678857390455", "21524375 3 18260827137405467018", "21860390 5 18268993090042766686", "21864079 5 18411982481079647027", "22749437 52 18190455154779919740", "23227448 37 18339077082552431055", "235170 7 16701187541214541989", "23558518 356 18334855064733407931", "23559900 14 17702955720644175127", "474 4 18113899368351937219", "5048184 11 18263089975258800988", "5895379 119 18059863813987016416", "6328613 192 18044374066686308644", "7832392 63 18411136901135667146", "9981440 41 17615117124650872336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42405, 10, -2 }, { 89, 10, -1 }, { 397, 10, -2 }, { 12, 10, -1 }, { 441, 10, -2 }, { 69, 10, -2 }, { 23, 10, -2 }, { 367, 10, -2 }, { 53, 10, -2 }, { -86, 10, -2 }, { -33, 10, -2 }, { -58, 10, -2 }, { 4, 10, -1 }, { -193, 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 { 90931, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2364, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 31, 25, 7, 29, 20, 26, 22, 5, 10, 8, 21, 3, 30, 18, 4, 9, 23, 33, 11, 15, 14, 24, 28, 17, 6, 2, 19, 13, 16, 12, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 -0.33", "10 -0.15", "11 0.41", "12 0.3", "13 -0.15", "14 0.13", "15 -0.15", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.02", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.52", "5 -0.57", "6 -0.41", "7 0.91", "8 0.05", "9 0.46" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "3 5 6 9 cation", "5 2 5 6 9 12 rings", "6 17 18 19 20 21 22 rings", "6 8 10 13 14 15 16 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 1 } }