PC-Compounds ::= { { id { id cid 59762550 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { o, o, o, o, o, o, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 22, 23, 24, 24, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 16, 27, 20, 28, 21, 29, 25, 31, 22, 23, 9, 22, 37, 26, 30, 47, 10, 12, 32, 11, 33, 34, 13, 35, 36, 15, 18, 14, 17, 15, 16, 19, 20, 21, 38, 23, 39, 24, 40, 21, 26, 25, 25, 41, 42, 43, 44, 45, 46, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 12, below 32, parity clockwise, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 2338, 10, -4 }, { 28738, 10, -4 }, { 42125, 10, -4 }, { -57113, 10, -4 }, { 8099, 10, -4 }, { -46231, 10, -4 }, { 3825, 10, -4 }, { 33936, 10, -4 }, { -7165, 10, -4 }, { -2197, 10, -4 }, { 1577, 10, -4 }, { -16899, 10, -4 }, { 872, 10, -3 }, { 1805, 10, -4 }, { -12588, 10, -4 }, { 8648, 10, -4 }, { 22277, 10, -4 }, { -28377, 10, -4 }, { -20862, 10, -4 }, { 22143, 10, -4 }, { 28935, 10, -4 }, { 10553, 10, -4 }, { -39558, 10, -4 }, { -35234, 10, -4 }, { -43616, 10, -4 }, { 21752, 10, -4 }, { 2822, 10, -4 }, { 28712, 10, -4 }, { 51579, 10, -4 }, { 45082, 10, -4 }, { -63827, 10, -4 }, { -12205, 10, -4 }, { 6471, 10, -4 }, { -9981, 10, -4 }, { 7713, 10, -4 }, { -7426, 10, -4 }, { 6796, 10, -4 }, { 27697, 10, -4 }, { -30027, 10, -4 }, { -16651, 10, -4 }, { -39469, 10, -4 }, { 19041, 10, -4 }, { 22929, 10, -4 }, { -2037, 10, -4 }, { -2553, 10, -4 }, { 13176, 10, -4 }, { 32482, 10, -4 }, { 34304, 10, -4 }, { 33592, 10, -4 }, { 18483, 10, -4 }, { 61624, 10, -4 }, { 50316, 10, -4 }, { 50515, 10, -4 }, { 47131, 10, -4 }, { 5411, 10, -3 }, { 43173, 10, -4 }, { -6301, 10, -3 }, { -60078, 10, -4 }, { -74436, 10, -4 } }, y { { 20437, 10, -4 }, { 2663, 10, -3 }, { 17868, 10, -4 }, { 10754, 10, -4 }, { -43264, 10, -4 }, { -9913, 10, -4 }, { -20641, 10, -4 }, { -27187, 10, -4 }, { -19534, 10, -4 }, { -18144, 10, -4 }, { -4138, 10, -4 }, { -878, 10, -3 }, { 4234, 10, -4 }, { 8772, 10, -4 }, { 5259, 10, -4 }, { 16265, 10, -4 }, { 7392, 10, -4 }, { -12991, 10, -4 }, { 15881, 10, -4 }, { 19345, 10, -4 }, { 14934, 10, -4 }, { -32501, 10, -4 }, { -5146, 10, -4 }, { 16265, 10, -4 }, { 7634, 10, -4 }, { -30661, 10, -4 }, { 11666, 10, -4 }, { 40798, 10, -4 }, { 8563, 10, -4 }, { -25401, 10, -4 }, { 5604, 10, -4 }, { -29299, 10, -4 }, { -24739, 10, -4 }, { -21987, 10, -4 }, { -5152, 10, -4 }, { 1211, 10, -4 }, { -12388, 10, -4 }, { 3918, 10, -4 }, { -23713, 10, -4 }, { 25863, 10, -4 }, { 25393, 10, -4 }, { -22935, 10, -4 }, { -4012, 10, -3 }, { 16643, 10, -4 }, { 2372, 10, -4 }, { 9441, 10, -4 }, { -18499, 10, -4 }, { 45177, 10, -4 }, { 43642, 10, -4 }, { 44686, 10, -4 }, { 12404, 10, -4 }, { 7447, 10, -4 }, { -1155, 10, -4 }, { -34598, 10, -4 }, { -22892, 10, -4 }, { -17262, 10, -4 }, { -5312, 10, -4 }, { 10078, 10, -4 }, { 8132, 10, -4 } }, z { { -15483, 10, -4 }, { -11855, 10, -4 }, { 10692, 10, -4 }, { -2769, 10, -4 }, { 1337, 10, -4 }, { -17713, 10, -4 }, { -1667, 10, -4 }, { -6927, 10, -4 }, { 7735, 10, -4 }, { 22304, 10, -4 }, { 27305, 10, -4 }, { 2815, 10, -4 }, { 17025, 10, -4 }, { 5596, 10, -4 }, { 3781, 10, -4 }, { -4104, 10, -4 }, { 18603, 10, -4 }, { -2811, 10, -4 }, { 4131, 10, -4 }, { -2393, 10, -4 }, { 8942, 10, -4 }, { -4067, 10, -4 }, { -8548, 10, -4 }, { 355, 10, -3 }, { -2247, 10, -4 }, { -14101, 10, -4 }, { -26698, 10, -4 }, { -10279, 10, -4 }, { 5451, 10, -4 }, { -16137, 10, -4 }, { 8535, 10, -4 }, { 7434, 10, -4 }, { 23732, 10, -4 }, { 29033, 10, -4 }, { 36348, 10, -4 }, { 30607, 10, -4 }, { -677, 10, -3 }, { 27368, 10, -4 }, { -3855, 10, -4 }, { 5464, 10, -4 }, { 7741, 10, -4 }, { -21393, 10, -4 }, { -19515, 10, -4 }, { -35135, 10, -4 }, { -24597, 10, -4 }, { -29468, 10, -4 }, { -1779, 10, -4 }, { -18593, 10, -4 }, { -904, 10, -4 }, { -10515, 10, -4 }, { 7422, 10, -4 }, { -5365, 10, -4 }, { 10375, 10, -4 }, { -21711, 10, -4 }, { -10482, 10, -4 }, { -23209, 10, -4 }, { 9038, 10, -4 }, { 17808, 10, -4 }, { 7649, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038FE77600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1366033, 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 { 60929, 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 { "11045515 52 17691698787697987458", "11370993 70 18271521022162390288", "11488393 25 18046042892469658666", "12156800 1 11712729631862417686", "12236239 1 18260540169387254633", "12422481 6 18050814824600350274", "12467345 10 17917988343649481022", "12788726 201 17324917544074013810", "133893 2 18127437620744145858", "1361 2 18410857646957689990", "14068700 675 17845376536212643518", "14955137 171 17263879913189679075", "15439362 3 18411422821261234532", "17492 54 18189918430229533102", "17980427 26 17057770110084920504", "20691752 17 17895472522955597787", "22149856 69 18340504322440483347", "22182313 1 17970615308620572077", "23352939 185 17984427342943564306", "23419403 2 17754781265818232987", "23559900 14 18342738541945865760", "23598288 3 17756145948737179546", "350125 39 18055359025086520577", "35225 105 17341539909876537694", "4017518 198 18059579140061615158", "404807 14 17195185712157666990", "463206 1 18059850701030122014", "5265222 85 17982173628492401488", "59755656 215 18411133593821127181", "6669772 16 18114177528131114130" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59279, 10, -2 }, { 937, 10, -2 }, { 426, 10, -2 }, { 206, 10, -2 }, { 944, 10, -2 }, { 212, 10, -2 }, { 23, 10, -2 }, { -251, 10, -2 }, { -147, 10, -2 }, { -527, 10, -2 }, { -167, 10, -2 }, { -79, 10, -2 }, { 9, 10, -2 }, { 6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 125676, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3282, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 12, 11, 13, 5, 14, 19, 18, 6, 2, 7, 4, 15, 17, 3, 8, 16, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.36", "11 0.14", "12 -0.14", "13 -0.14", "14 0.03", "15 -0.03", "16 0.08", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 0.57", "23 0.54", "24 -0.15", "25 0.09", "26 0.33", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "30 0.27", "31 0.28", "37 0.37", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "47 0.36", "5 -0.57", "6 -0.57", "7 -0.73", "8 -0.9", "9 0.44" } }, { 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 { 86, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "6 13 14 16 17 20 21 rings", "7 12 15 18 19 23 24 25 rings", "7 9 10 11 12 13 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }