PC-Compounds ::= { { id { id cid 2145 }, 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 { o, o, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 10, 11, 10, 11, 24, 17, 32, 33, 6, 7, 8, 10, 9, 18, 19, 12, 20, 21, 13, 14, 11, 22, 23, 25, 26, 27, 15, 28, 16, 29, 17, 30, 17, 31 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 10, parity any, type tetrahedral } }, 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 { { 16753, 10, -4 }, { 2744, 10, -3 }, { 21927, 10, -4 }, { -47598, 10, -4 }, { 7478, 10, -4 }, { 14167, 10, -4 }, { 8264, 10, -4 }, { -7311, 10, -4 }, { 14908, 10, -4 }, { 1585, 10, -3 }, { 2213, 10, -3 }, { 22586, 10, -4 }, { -11681, 10, -4 }, { -1619, 10, -3 }, { -25085, 10, -4 }, { -29595, 10, -4 }, { -34042, 10, -4 }, { 24508, 10, -4 }, { 8926, 10, -4 }, { 3962, 10, -4 }, { 2469, 10, -4 }, { 20356, 10, -4 }, { 4947, 10, -4 }, { 26982, 10, -4 }, { 29627, 10, -4 }, { 26347, 10, -4 }, { 22962, 10, -4 }, { -5131, 10, -4 }, { -12979, 10, -4 }, { -28435, 10, -4 }, { -36478, 10, -4 }, { -54095, 10, -4 }, { -50822, 10, -4 } }, y { { 9487, 10, -4 }, { -28786, 10, -4 }, { -9355, 10, -4 }, { -74, 10, -2 }, { 8005, 10, -4 }, { 269, 10, -3 }, { 2345, 10, -3 }, { 3866, 10, -4 }, { -12501, 10, -4 }, { 3104, 10, -4 }, { -17683, 10, -4 }, { 28191, 10, -4 }, { -353, 10, -3 }, { 7555, 10, -4 }, { -7282, 10, -4 }, { 3804, 10, -4 }, { -3615, 10, -4 }, { 6218, 10, -4 }, { 6085, 10, -4 }, { 2754, 10, -3 }, { 27787, 10, -4 }, { -1586, 10, -3 }, { -17036, 10, -4 }, { -12774, 10, -4 }, { 23401, 10, -4 }, { 27108, 10, -4 }, { 38936, 10, -4 }, { -662, 10, -3 }, { 13297, 10, -4 }, { -1306, 10, -3 }, { 6716, 10, -4 }, { -4762, 10, -4 }, { -12797, 10, -4 } }, z { { 206, 10, -2 }, { -2494, 10, -4 }, { 8576, 10, -4 }, { 1873, 10, -4 }, { -1836, 10, -4 }, { -14713, 10, -4 }, { -1936, 10, -4 }, { -838, 10, -4 }, { -1472, 10, -3 }, { 10093, 10, -4 }, { -2549, 10, -4 }, { -3235, 10, -4 }, { 101, 10, -2 }, { -10887, 10, -4 }, { 10999, 10, -4 }, { -9987, 10, -4 }, { 955, 10, -4 }, { -156, 10, -2 }, { -23722, 10, -4 }, { 7304, 10, -4 }, { -10175, 10, -4 }, { -23616, 10, -4 }, { -1501, 10, -3 }, { 16705, 10, -4 }, { 3607, 10, -4 }, { -13455, 10, -4 }, { -1078, 10, -4 }, { 1817, 10, -3 }, { -19525, 10, -4 }, { 19576, 10, -4 }, { -17881, 10, -4 }, { -5415, 10, -4 }, { 9796, 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 "0000086100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 61186, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40594, 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 { "10922049 32 17973733768246796948", "12326174 3 18272381905127872668", "12592029 89 18337956804768639992", "12725867 57 18409164385759870044", "12932764 1 17131838702785249817", "13538477 17 16415200126329510437", "14252887 29 17969235597626276585", "14289901 80 18199755898507594819", "14817 1 16617285110627427940", "16945 1 18339063986706807852", "1813 80 17701562631359905646", "18186145 218 17458058253838261109", "19786989 88 18265892643446063717", "20361792 2 18199756842572380902", "20559304 39 16415491436570260459", "20645477 70 18334849563518098263", "20711985 344 17688867540961159320", "21452121 199 18189614947776879482", "21524375 3 17539410242371829540", "2255824 54 18271816747392430255", "232386 152 17095787854865865146", "23526113 38 18114471062895800738", "23557571 272 17385718127971803461", "2748010 2 18122884470115978484", "3060560 45 18194687192199599596", "3729539 64 18120687797057117748", "5845 1 11422125929549199940", "7364860 26 18335986462250623356", "74978 22 18336554850001692209", "81228 2 17621888582563294360", "81539 233 18117843415424321092" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32815, 10, -2 }, { 545, 10, -2 }, { 236, 10, -2 }, { 145, 10, -2 }, { 649, 10, -2 }, { 2, 10, -1 }, { -18, 10, -2 }, { -161, 10, -2 }, { -8, 10, -2 }, { -301, 10, -2 }, { 31, 10, -2 }, { -4, 10, -1 }, { -1, 10, -2 }, { 61, 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 { 699347, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1805, 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 { 3, 2, 7, 4, 8, 6, 5, 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 { "21", "1 -0.57", "10 0.57", "11 0.57", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.1", "2 -0.57", "24 0.37", "28 0.15", "29 0.15", "3 -0.49", "30 0.15", "31 0.15", "32 0.4", "33 0.4", "4 -0.9", "5 0.2", "8 -0.14", "9 0.06" } }, { 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 { 28, 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 acceptor", "1 12 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "6 3 5 6 9 10 11 rings", "6 8 13 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }