PC-Compounds ::= { { id { id cid 15945417 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 9, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 22, 22, 22 }, aid2 { 10, 12, 8, 9, 10, 20, 22, 19, 33, 8, 9, 10, 23, 11, 13, 12, 24, 18, 15, 25, 15, 16, 17, 26, 19, 27, 21, 28, 29, 30, 31, 20, 21, 32, 34, 35, 36 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 23, parity any, type tetrahedral }, planar { left 13, ltop 9, lbottom 25, right 15, rtop 26, rbottom 14, parity opposite, type planar } }, 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 }, conformers { { x { { -48317, 10, -4 }, { -29784, 10, -4 }, { -16741, 10, -4 }, { -29936, 10, -4 }, { 6156, 10, -3 }, { 56618, 10, -4 }, { -27029, 10, -4 }, { -34917, 10, -4 }, { -15231, 10, -4 }, { -35087, 10, -4 }, { -49183, 10, -4 }, { -5495, 10, -3 }, { -1746, 10, -4 }, { 23046, 10, -4 }, { 93, 10, -2 }, { 33401, 10, -4 }, { 25353, 10, -4 }, { -69367, 10, -4 }, { 46415, 10, -4 }, { 48897, 10, -4 }, { 38365, 10, -4 }, { 69332, 10, -4 }, { -23385, 10, -4 }, { -54559, 10, -4 }, { -1498, 10, -4 }, { 8487, 10, -4 }, { 31558, 10, -4 }, { 17516, 10, -4 }, { -70293, 10, -4 }, { -74394, 10, -4 }, { -74655, 10, -4 }, { 40238, 10, -4 }, { 64852, 10, -4 }, { 70382, 10, -4 }, { 64753, 10, -4 }, { 79278, 10, -4 } }, y { { -7725, 10, -4 }, { 18399, 10, -4 }, { -10934, 10, -4 }, { -20695, 10, -4 }, { 576, 10, -3 }, { -15537, 10, -4 }, { 1142, 10, -4 }, { 11159, 10, -4 }, { -4017, 10, -4 }, { -10107, 10, -4 }, { 12686, 10, -4 }, { 3606, 10, -4 }, { -563, 10, -4 }, { -2148, 10, -4 }, { -4924, 10, -4 }, { -10236, 10, -4 }, { 8507, 10, -4 }, { 431, 10, -3 }, { -7598, 10, -4 }, { 3092, 10, -4 }, { 11145, 10, -4 }, { 14676, 10, -4 }, { 6847, 10, -4 }, { 21121, 10, -4 }, { 5323, 10, -4 }, { -11037, 10, -4 }, { -186, 10, -2 }, { 15174, 10, -4 }, { 4921, 10, -4 }, { 13036, 10, -4 }, { -4645, 10, -4 }, { 19514, 10, -4 }, { -1255, 10, -3 }, { 10861, 10, -4 }, { 24617, 10, -4 }, { 15481, 10, -4 } }, z { { -9551, 10, -4 }, { 1518, 10, -3 }, { 16368, 10, -4 }, { -10945, 10, -4 }, { -10043, 10, -4 }, { 7119, 10, -4 }, { -1376, 10, -4 }, { 6674, 10, -4 }, { 6324, 10, -4 }, { -7424, 10, -4 }, { 3486, 10, -4 }, { -4444, 10, -4 }, { 996, 10, -4 }, { 2698, 10, -4 }, { 7215, 10, -4 }, { 7094, 10, -4 }, { -5854, 10, -4 }, { -8351, 10, -4 }, { 2821, 10, -4 }, { -5789, 10, -4 }, { -10126, 10, -4 }, { -2072, 10, -4 }, { -10038, 10, -4 }, { 7643, 10, -4 }, { -8091, 10, -4 }, { 16172, 10, -4 }, { 13794, 10, -4 }, { -9307, 10, -4 }, { -19241, 10, -4 }, { -4051, 10, -4 }, { -4931, 10, -4 }, { -16802, 10, -4 }, { 2891, 10, -4 }, { 8134, 10, -4 }, { -1906, 10, -4 }, { -6543, 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 "00F34EC900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 65623, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40597, 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 14996289145345030996", "10595046 47 18412543201908137802", "11089746 13 18410295835191973840", "11315181 36 18341617044048055729", "12107183 9 17620195330145151474", "12236239 1 18408884022963320307", "13533116 47 18336542721088122514", "13668630 136 13830130598418005821", "1420 363 14045741521621152932", "14386348 63 15482952761068850431", "14528608 73 18341895221038275340", "14848160 23 15339116835992969462", "15183329 4 18272933812535499725", "15348495 7 14129351727508981020", "1577012 14 18411422765453143817", "16988056 13 15026983768839795425", "17834072 33 18412543219351595168", "17844677 252 13182744744927147082", "17870717 6 17132120147580930727", "18222031 100 15985104120153598706", "18335252 98 18041286547550738659", "19489759 90 17418093196174656329", "20281389 69 17894909611630612420", "20511986 3 18337941338248346840", "21033648 144 17968092092200153548", "21033648 29 16298656261408422029", "21033650 10 17914082848557422280", "21150785 3 17203610406657088064", "21267235 1 17917427671020243199", "22224240 67 15647054851041797985", "2297311 6 17203610389535065961", "23035841 295 8142085364297416800", "23198884 109 18272655636352245589", "23402539 116 18059566971849344701", "23402655 69 18260832626832314890", "23557571 272 16845301509556823256", "23559900 14 17774712168802746793", "29717793 49 18341897364390707486", "300161 21 18333168384273921226", "3004659 81 17632856447162720208", "34797466 226 16988564636699048584", "3545911 37 17530969098426076296", "4073 2 17386012814347122482", "5104073 3 17676210208384869608", "5385378 56 14346065366211824329", "542803 24 18407760330664360642", "543368 44 18334859445625968401", "59755656 215 15841556266549267028", "59755656 520 17530682113486899499" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41753, 10, -2 }, { 1785, 10, -2 }, { 154, 10, -2 }, { 116, 10, -2 }, { 541, 10, -2 }, { 9, 10, -2 }, { -12, 10, -2 }, { -441, 10, -2 }, { 404, 10, -2 }, { 37, 10, -2 }, { -9, 10, -2 }, { -69, 10, -2 }, { 2, 10, -2 }, { -163, 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 { 890323, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2299, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 45, 46, 49, 39, 18, 4, 29, 47, 41, 8, 52, 13, 3, 35, 30, 22, 33, 51, 14, 25, 38, 24, 48, 27, 2, 50, 42, 31, 12, 10, 43, 36, 9, 40, 44, 11, 6, 32, 17, 34, 23, 19, 7, 21, 37, 20, 26, 5, 16, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.23", "10 0.66", "11 -0.14", "12 -0.06", "13 -0.14", "14 0.03", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.14", "19 0.08", "2 -0.57", "20 0.08", "21 -0.15", "22 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "32 0.15", "33 0.45", "4 -0.57", "5 -0.36", "6 -0.53", "7 0.18", "8 0.49", "9 0.49" } }, { 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 { 44, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 anion", "6 1 7 8 10 11 12 rings", "6 14 16 17 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 33 } } }