PC-Compounds ::= { { id { id cid 36906 }, 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 }, element { o, n, n, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 15 }, aid2 { 13, 15, 8, 9, 20, 7, 26, 27, 5, 7, 16, 17, 6, 9, 8, 10, 11, 18, 12, 19, 13, 21, 22, 23, 24, 14, 25, 14, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 4, bottom 11, below 18, 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 }, conformers { { x { { 32206, 10, -4 }, { -2411, 10, -4 }, { -3826, 10, -3 }, { -21561, 10, -4 }, { -11629, 10, -4 }, { 2186, 10, -4 }, { -28885, 10, -4 }, { 7736, 10, -4 }, { -14151, 10, -4 }, { 10528, 10, -4 }, { -36669, 10, -4 }, { 21265, 10, -4 }, { 2408, 10, -3 }, { 29345, 10, -4 }, { 26219, 10, -4 }, { -29008, 10, -4 }, { -16631, 10, -4 }, { -21474, 10, -4 }, { -23229, 10, -4 }, { -1339, 10, -4 }, { 5915, 10, -4 }, { -42415, 10, -4 }, { -43699, 10, -4 }, { -2995, 10, -3 }, { 25373, 10, -4 }, { -42474, 10, -4 }, { -33181, 10, -4 }, { 39897, 10, -4 }, { 34106, 10, -4 }, { 2239, 10, -3 }, { 18586, 10, -4 } }, y { { 16824, 10, -4 }, { -25638, 10, -4 }, { 21081, 10, -4 }, { 4422, 10, -4 }, { -5945, 10, -4 }, { -3878, 10, -4 }, { 1071, 10, -3 }, { -16391, 10, -4 }, { -19422, 10, -4 }, { 7472, 10, -4 }, { 289, 10, -4 }, { -18127, 10, -4 }, { 5887, 10, -4 }, { -6725, 10, -4 }, { 29441, 10, -4 }, { 123, 10, -4 }, { 12408, 10, -4 }, { 15368, 10, -4 }, { -25162, 10, -4 }, { -35578, 10, -4 }, { 17026, 10, -4 }, { 5032, 10, -4 }, { -5246, 10, -4 }, { -6899, 10, -4 }, { -27941, 10, -4 }, { 25579, 10, -4 }, { 28364, 10, -4 }, { -7793, 10, -4 }, { 37, 10, -1 }, { 29846, 10, -4 }, { 32067, 10, -4 } }, z { { -1433, 10, -4 }, { 688, 10, -4 }, { 836, 10, -4 }, { 8599, 10, -4 }, { 515, 10, -3 }, { 2436, 10, -4 }, { -357, 10, -3 }, { -333, 10, -4 }, { 3997, 10, -4 }, { 2069, 10, -4 }, { -11605, 10, -4 }, { -3463, 10, -4 }, { -1048, 10, -4 }, { -3768, 10, -4 }, { 1444, 10, -4 }, { 15447, 10, -4 }, { 14305, 10, -4 }, { -10184, 10, -4 }, { 5237, 10, -4 }, { -792, 10, -4 }, { 4244, 10, -4 }, { -19647, 10, -4 }, { -528, 10, -3 }, { -16396, 10, -4 }, { -5582, 10, -4 }, { -7282, 10, -4 }, { 5839, 10, -4 }, { -6175, 10, -4 }, { 696, 10, -4 }, { 11698, 10, -4 }, { -5959, 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 "0000902A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 276457, 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 { 35612, 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 { "10608611 8 18409452521951152096", "10967382 1 18266464200418747336", "11471102 20 18193557761934653541", "12403260 363 18337939160425497737", "13294875 104 17969768705661895218", "13380535 76 18411695521661846794", "13583140 156 17313094289392372073", "13897977 150 18410295825900191937", "14250199 8 18341896234339437901", "14614273 12 18051702336320479122", "14648413 74 18410018749360389202", "14897335 6 18411695525909217898", "14911166 2 18267878185442020966", "15279308 100 18409177605732348430", "16945 1 18340217280047082610", "18186145 218 18271816678693857369", "20281475 54 9727631726254268489", "20510252 161 17979924026831105450", "20606313 2 18194684765416086558", "21029758 11 18124600782477271806", "21501502 16 18410007779781975310", "21524375 3 18334005116390170283", "21639500 275 18337381643800865415", "21947302 44 18411976962099380086", "22096605 113 18411132550164919773", "2334 1 18267592492701670554", "23382010 3 18271793675118038905", "23402539 116 18055626223217386326", "23402655 69 18198902518169996805", "23559900 14 18200333103932472468", "25 1 18191309282099214967", "2748010 2 18339376269631729578", "3060560 45 18196931072146182615", "474 4 18339080393735222681", "58051976 378 18341604975453470959", "6333272 397 18336262426937046697", "74978 22 18410296908474790562", "7832392 63 17764871295169175441", "8050 44 18339361984311975360", "81228 2 17533517852532308931", "84936 182 18201148888770831161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29286, 10, -2 }, { 593, 10, -2 }, { 285, 10, -2 }, { 81, 10, -2 }, { 267, 10, -2 }, { 62, 10, -2 }, { 6, 10, -2 }, { 381, 10, -2 }, { 123, 10, -2 }, { -118, 10, -2 }, { -11, 10, -2 }, { 46, 10, -2 }, { -1, 10, -2 }, { 28, 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 { 622379, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 166, 10, 0 } } } } }, 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 { 1, 21, 15, 19, 18, 17, 14, 8, 6, 11, 5, 9, 10, 20, 7, 3, 4, 16, 13, 2, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 0.28", "19 0.15", "2 0.03", "20 0.27", "21 0.15", "25 0.15", "26 0.36", "27 0.36", "28 0.15", "3 -0.99", "4 0.18", "5 -0.18", "7 0.27", "8 -0.15", "9 -0.3" } }, { 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 { 3, 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 { "7", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "5 2 5 6 8 9 rings", "6 6 8 10 12 13 14 rings" } } }, count { heavy-atom 15, 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 1 } } }