PC-Compounds ::= { { id { id cid 19360639 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21 }, aid2 { 7, 34, 13, 16, 8, 17, 18, 18, 7, 8, 22, 23, 10, 24, 9, 11, 12, 25, 26, 27, 14, 28, 15, 29, 14, 15, 30, 31, 17, 32, 33, 35, 36, 19, 20, 21, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 10, below 24, 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, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 60495, 10, -4 }, { -16006, 10, -4 }, { 44197, 10, -4 }, { -3867, 10, -3 }, { -61506, 10, -4 }, { 44949, 10, -4 }, { 59651, 10, -4 }, { 37845, 10, -4 }, { 23892, 10, -4 }, { 67146, 10, -4 }, { 17458, 10, -4 }, { 16945, 10, -4 }, { -2868, 10, -4 }, { 4078, 10, -4 }, { 3565, 10, -4 }, { -23715, 10, -4 }, { -38123, 10, -4 }, { -51059, 10, -4 }, { -50046, 10, -4 }, { -37658, 10, -4 }, { -60569, 10, -4 }, { 39475, 10, -4 }, { 44405, 10, -4 }, { 64597, 10, -4 }, { 62739, 10, -4 }, { 67058, 10, -4 }, { 7757, 10, -3 }, { 22672, 10, -4 }, { 21528, 10, -4 }, { -471, 10, -4 }, { -1807, 10, -4 }, { -20201, 10, -4 }, { -23131, 10, -4 }, { 69905, 10, -4 }, { -41984, 10, -4 }, { -44257, 10, -4 }, { -3884, 10, -3 }, { -35224, 10, -4 }, { -29167, 10, -4 }, { -60469, 10, -4 }, { -69513, 10, -4 } }, y { { 16314, 10, -4 }, { -14694, 10, -4 }, { -1074, 10, -3 }, { -1767, 10, -4 }, { -2324, 10, -4 }, { 8084, 10, -4 }, { 9735, 10, -4 }, { -3712, 10, -4 }, { -6552, 10, -4 }, { 18292, 10, -4 }, { -17216, 10, -4 }, { 1386, 10, -4 }, { -12003, 10, -4 }, { -19941, 10, -4 }, { -1338, 10, -4 }, { -20554, 10, -4 }, { -16023, 10, -4 }, { 3769, 10, -4 }, { 18562, 10, -4 }, { 25749, 10, -4 }, { 24971, 10, -4 }, { 17256, 10, -4 }, { 6174, 10, -4 }, { 1, 10, -4 }, { 28299, 10, -4 }, { 13711, 10, -4 }, { 19658, 10, -4 }, { -23585, 10, -4 }, { 9783, 10, -4 }, { -28509, 10, -4 }, { 4876, 10, -4 }, { -1729, 10, -3 }, { -31466, 10, -4 }, { 16942, 10, -4 }, { -18842, 10, -4 }, { -20616, 10, -4 }, { 36626, 10, -4 }, { 23147, 10, -4 }, { 23038, 10, -4 }, { 35745, 10, -4 }, { 19734, 10, -4 } }, z { { 12694, 10, -4 }, { -8414, 10, -4 }, { 11171, 10, -4 }, { 1844, 10, -4 }, { -992, 10, -4 }, { -3919, 10, -4 }, { 67, 10, -4 }, { 3045, 10, -4 }, { 86, 10, -4 }, { -1005, 10, -3 }, { 6366, 10, -4 }, { -9042, 10, -4 }, { -5604, 10, -4 }, { 3522, 10, -4 }, { -11887, 10, -4 }, { 2005, 10, -4 }, { 648, 10, -4 }, { 822, 10, -4 }, { 2243, 10, -4 }, { -2147, 10, -4 }, { 7541, 10, -4 }, { -1449, 10, -4 }, { -14702, 10, -4 }, { 959, 10, -4 }, { -10753, 10, -4 }, { -19987, 10, -4 }, { -697, 10, -3 }, { 13464, 10, -4 }, { -14166, 10, -4 }, { 8404, 10, -4 }, { -19, 10, -1 }, { 1188, 10, -3 }, { 1264, 10, -4 }, { 15064, 10, -4 }, { -9217, 10, -4 }, { 8477, 10, -4 }, { -1669, 10, -4 }, { -12502, 10, -4 }, { 421, 10, -3 }, { 8852, 10, -4 }, { 10757, 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 "01276B7F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 534028, 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 { 30448, 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 { "10 15 17385441041950405164", "10087517 78 18410007762902754333", "10906281 52 17677344917385823086", "117890 112 18412825789539756554", "11991303 11 16558463196677118309", "12107183 9 18119521046777546394", "12390115 104 18411708685768127796", "12596602 18 17676205762882610905", "12895837 130 18131633362276168125", "13073987 5 18334295387592512779", "13167372 99 18408884049450503416", "13257819 101 17775003487860311316", "13403585 85 18410292540809262883", "13785724 45 17905321824323722138", "13862211 1 11095899163573253646", "14251764 18 17968375748983696959", "14466204 15 18408040714682773089", "14598715 104 17774144838689780160", "14739800 52 18340474608648681232", "14790565 3 18335144245339883180", "15048467 5 18409166653771562742", "15188451 53 15720259274494110273", "15209294 21 18335138683109334295", "15475509 8 18188789288085956662", "15519825 34 16806189755976506081", "155225 5 18270403780668101953", "18222031 100 11312060937564954174", "20281389 69 18413669119210952242", "20621476 30 9655576322439281965", "21150785 3 10735878405006049770", "21315763 191 8430317956931750227", "21623969 137 14056996118437960496", "21637258 2 7853574578162524475", "22393880 68 11671787018346799731", "270888 7 18341614751247721713", "2838139 119 18131062757825608644", "2916195 48 18272086153779986378", "293599 30 18341613745840207094", "397830 11 11603108339863587934", "445580 37 18339372945622480996", "465052 167 11746937573259063010", "5104073 3 18040714761952894834", "559249 180 8862947169790101539", "5718773 13 11170212981373713353", "59682541 52 16271654373649936636", "6327066 14 18339921512062730869", "6328613 192 18408325510001532604", "636775 72 18196650929343258168", "7062679 6 18409732876110281620", "7808743 9 18412260644937298283", "7970288 3 8646478609968635361" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40282, 10, -2 }, { 1741, 10, -2 }, { 271, 10, -2 }, { 98, 10, -2 }, { 331, 10, -2 }, { 77, 10, -2 }, { 0, 10, 0 }, { 1434, 10, -2 }, { 232, 10, -2 }, { -224, 10, -2 }, { 31, 10, -2 }, { 84, 10, -2 }, { 11, 10, -2 }, { -105, 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 { 818186, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2341, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 82, 13, 36, 64, 30, 14, 84, 70, 45, 35, 47, 76, 63, 2, 52, 17, 86, 46, 9, 18, 71, 10, 20, 78, 74, 24, 25, 80, 29, 56, 59, 83, 33, 26, 6, 8, 48, 5, 22, 65, 51, 19, 73, 39, 61, 15, 11, 60, 42, 79, 16, 58, 77, 28, 38, 3, 81, 69, 66, 72, 4, 75, 55, 41, 27, 62, 54, 23, 50, 34, 49, 85, 68, 44, 7, 37, 32, 43, 31, 53, 67, 12, 40, 21, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.68", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 0.28", "17 0.28", "18 0.71", "19 -0.12", "2 -0.36", "20 0.14", "21 -0.3", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "34 0.4", "4 -0.43", "40 0.15", "41 0.15", "5 -0.57", "6 0.06", "7 0.28", "8 0.42", "9 0.09" } }, { 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 { 9, 10, 0 } }, { 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 { "6", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 21, 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 2 } } }