PC-Compounds ::= { { id { id cid 70354198 }, 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 { 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 7, 14, 10, 4, 5, 10, 16, 7, 8, 17, 6, 18, 19, 9, 20, 21, 12, 22, 23, 24, 11, 25, 26, 27, 28, 29, 13, 30, 15, 31, 15, 32, 33 }, order { single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 10, below 16, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 8, below 17, 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 { { -19616, 10, -4 }, { 26074, 10, -4 }, { 8222, 10, -4 }, { -5475, 10, -4 }, { 13545, 10, -4 }, { 27047, 10, -4 }, { -16314, 10, -4 }, { -10641, 10, -4 }, { 32231, 10, -4 }, { 18242, 10, -4 }, { 45812, 10, -4 }, { -22156, 10, -4 }, { -32025, 10, -4 }, { -29248, 10, -4 }, { -35698, 10, -4 }, { 6936, 10, -4 }, { -389, 10, -3 }, { 6322, 10, -4 }, { 14588, 10, -4 }, { 25946, 10, -4 }, { 34539, 10, -4 }, { -20491, 10, -4 }, { -3952, 10, -4 }, { -11635, 10, -4 }, { 33081, 10, -4 }, { 25108, 10, -4 }, { 45269, 10, -4 }, { 53253, 10, -4 }, { 49309, 10, -4 }, { -19245, 10, -4 }, { -36845, 10, -4 }, { -31744, 10, -4 }, { -43365, 10, -4 } }, y { { 243, 10, -4 }, { -28293, 10, -4 }, { -9271, 10, -4 }, { -13272, 10, -4 }, { 4105, 10, -4 }, { 8255, 10, -4 }, { -2746, 10, -4 }, { -26732, 10, -4 }, { 21137, 10, -4 }, { -19928, 10, -4 }, { 25068, 10, -4 }, { 313, 10, -3 }, { 12689, 10, -4 }, { 958, 10, -3 }, { 16033, 10, -4 }, { -809, 10, -3 }, { -14652, 10, -4 }, { 1213, 10, -3 }, { 3265, 10, -4 }, { 9673, 10, -4 }, { 404, 10, -4 }, { -29101, 10, -4 }, { -3498, 10, -3 }, { -26555, 10, -4 }, { 19825, 10, -4 }, { 29285, 10, -4 }, { 26735, 10, -4 }, { 17269, 10, -4 }, { 34317, 10, -4 }, { 483, 10, -4 }, { 17527, 10, -4 }, { 1183, 10, -3 }, { 23456, 10, -4 } }, z { { -11116, 10, -4 }, { 1473, 10, -4 }, { -2736, 10, -4 }, { 3613, 10, -4 }, { 2975, 10, -4 }, { -3049, 10, -4 }, { 1648, 10, -4 }, { -1789, 10, -4 }, { 3364, 10, -4 }, { -363, 10, -4 }, { -2228, 10, -4 }, { 12753, 10, -4 }, { 1062, 10, -3 }, { -12796, 10, -4 }, { -2368, 10, -4 }, { -13579, 10, -4 }, { 14408, 10, -4 }, { 1077, 10, -4 }, { 13876, 10, -4 }, { -13868, 10, -4 }, { -1555, 10, -4 }, { 24, 10, -2 }, { 859, 10, -4 }, { -12702, 10, -4 }, { 14214, 10, -4 }, { 1624, 10, -4 }, { -13034, 10, -4 }, { -321, 10, -4 }, { 2464, 10, -4 }, { 22859, 10, -4 }, { 19062, 10, -4 }, { -23112, 10, -4 }, { -4268, 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 "0431851600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 248847, 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 { 30447, 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 { "11725454 13 16808098447410225373", "13134695 92 17830447289478042294", "13380535 21 18336275603759885510", "14123255 52 18410857685159111200", "14250199 8 18196931076499035413", "14614273 12 18191301782949276647", "15295992 7 17826523167154687921", "15342168 16 18409453583241182061", "15775835 57 18273215274891474733", "16945 1 18052262786956550271", "1741750 31 18341895237864729808", "17834072 32 18264490757515540140", "1813 80 17554899771684721326", "18186145 218 18270965622381823151", "18219364 16 18337961210777669833", "20510252 161 17837210742156377264", "20671657 1 18410578340586152886", "21501502 16 18412257354639304839", "21524375 3 18264768938304244250", "21639500 275 18266453213876761887", "2255824 54 18269552732734245262", "23175994 123 17903363597659851534", "23559900 14 18130237051460380636", "25 1 18413674612516659536", "27216 239 18114747169232151401", "2748010 2 18262249845358988967", "283562 15 17906449179743832178", "305870 269 18409167753277798866", "3071541 12 18339645542864711222", "3286 77 18117004277936312855", "474 4 18340763737162219281", "74978 22 18340488859187183983", "81228 2 17187564387269365858", "84936 182 18201430355273508832" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29873, 10, -2 }, { 703, 10, -2 }, { 313, 10, -2 }, { 102, 10, -2 }, { 402, 10, -2 }, { 156, 10, -2 }, { 1, 10, -2 }, { -657, 10, -2 }, { 24, 10, -2 }, { 252, 10, -2 }, { 1, 10, -2 }, { -9, 10, -1 }, { -28, 10, -2 }, { -8, 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 { 593484, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1741, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 423, 337, 385, 501, 288, 237, 117, 345, 67, 79, 16, 189, 160, 394, 285, 240, 12, 316, 15, 104, 474, 465, 455, 13, 354, 459, 437, 246, 324, 220, 331, 509, 78, 91, 481, 162, 42, 460, 152, 200, 359, 320, 6, 134, 203, 271, 520, 187, 125, 301, 11, 387, 36, 311, 40, 284, 243, 44, 9, 245, 386, 7, 145, 327, 190, 87, 524, 219, 338, 19, 286, 96, 142, 4, 97, 395, 208, 494, 161, 308, 265, 198, 482, 227, 55, 60, 20, 356, 469, 521, 518, 480, 348, 110, 332, 148, 407, 99, 380, 397, 3, 43, 133, 25, 70, 157, 21, 177, 151, 39, 276, 2, 23, 230, 353, 126, 251, 442, 210, 123, 304, 174, 101, 17, 41, 218, 262, 180, 313, 82, 63, 33, 107, 138 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.62", "10 0.36", "12 -0.15", "13 -0.15", "14 0.16", "15 -0.15", "2 -0.56", "3 0.2", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.14", "7 0.17" } }, { 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 { 5, 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 11 hydrophobe", "1 2 acceptor", "1 8 hydrophobe", "5 3 4 5 6 9 hydrophobe", "6 1 7 12 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }