PC-Compounds ::= { { id { id cid 92832 }, 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 }, element { o, o, o, n, n, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 13 }, aid2 { 11, 29, 11, 12, 10, 12, 23, 9, 24, 25, 7, 8, 14, 15, 9, 16, 17, 10, 18, 19, 11, 20, 21, 22, 13, 26, 27, 28 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 7, bottom 11, below 20, 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 }, conformers { { x { { 21698, 10, -4 }, { 30133, 10, -4 }, { -39676, 10, -4 }, { -25863, 10, -4 }, { 40487, 10, -4 }, { 3464, 10, -4 }, { 16361, 10, -4 }, { -8931, 10, -4 }, { 28612, 10, -4 }, { -21599, 10, -4 }, { 27108, 10, -4 }, { -34594, 10, -4 }, { -37201, 10, -4 }, { 1456, 10, -4 }, { 488, 10, -3 }, { 14975, 10, -4 }, { 1803, 10, -3 }, { -10771, 10, -4 }, { -677, 10, -3 }, { 3027, 10, -3 }, { -2969, 10, -3 }, { -19946, 10, -4 }, { -22132, 10, -4 }, { 4877, 10, -3 }, { 41821, 10, -4 }, { -45817, 10, -4 }, { -28413, 10, -4 }, { -39346, 10, -4 }, { 20631, 10, -4 } }, y { { 15766, 10, -4 }, { 16641, 10, -4 }, { -1291, 10, -4 }, { -365, 10, -4 }, { -8812, 10, -4 }, { -8868, 10, -4 }, { -12309, 10, -4 }, { -16411, 10, -4 }, { -4928, 10, -4 }, { -14065, 10, -4 }, { 10127, 10, -4 }, { 4921, 10, -4 }, { 19595, 10, -4 }, { 1868, 10, -4 }, { -11022, 10, -4 }, { -985, 10, -3 }, { -23142, 10, -4 }, { -13639, 10, -4 }, { -27166, 10, -4 }, { -7477, 10, -4 }, { -20314, 10, -4 }, { -16925, 10, -4 }, { 5756, 10, -4 }, { -4588, 10, -4 }, { -18897, 10, -4 }, { 227, 10, -2 }, { 25323, 10, -4 }, { 21603, 10, -4 }, { 25468, 10, -4 } }, z { { -11858, 10, -4 }, { 9174, 10, -4 }, { 11552, 10, -4 }, { -718, 10, -3 }, { 5577, 10, -4 }, { -4037, 10, -4 }, { 3482, 10, -4 }, { 945, 10, -4 }, { -2078, 10, -4 }, { -7231, 10, -4 }, { -746, 10, -4 }, { 2255, 10, -4 }, { 144, 10, -4 }, { -3191, 10, -4 }, { -14701, 10, -4 }, { 14095, 10, -4 }, { 2909, 10, -4 }, { 11402, 10, -4 }, { 88, 10, -3 }, { -12606, 10, -4 }, { -3292, 10, -4 }, { -17673, 10, -4 }, { -1438, 10, -3 }, { 1395, 10, -4 }, { 4924, 10, -4 }, { 6118, 10, -4 }, { 3228, 10, -4 }, { -10391, 10, -4 }, { -10882, 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 "00016AA000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 67979, 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 { 35579, 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 { "10149128 111 18272655632036198731", "11715629 250 18201716309821513263", "12162725 195 18340199782107641247", "122479 349 18410015420866268691", "13897977 13 18335148604905612229", "13922767 16 18341889676114215994", "15775835 57 18342461477499433548", "17041 49 18335692828627627658", "177051 138 11241963785042482579", "17802600 8 18411973642232182525", "17834072 32 18270680849376871657", "18186145 218 17989212537811679423", "19107657 162 10737286848608582593", "20233049 118 18059286570139574888", "20279233 1 13686297989019888870", "20281407 28 8070024467456018663", "20621476 13 16535948115298806069", "21524375 3 18341894069881915431", "21652331 79 18411702110384363017", "6430166 295 18341046328788300098", "8199 26 18339364187720031428", "9882013 296 15430327995696203447" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23996, 10, -2 }, { 814, 10, -2 }, { 2, 10, 0 }, { 93, 10, -2 }, { 203, 10, -2 }, { 54, 10, -2 }, { 1, 10, -2 }, { 284, 10, -2 }, { -151, 10, -2 }, { 13, 10, -2 }, { 8, 10, -2 }, { 7, 10, -2 }, { 11, 10, -2 }, { -29, 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 { 449974, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1485, 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, 72, 10, 84, 73, 54, 29, 4, 27, 88, 13, 86, 23, 66, 67, 55, 50, 5, 70, 60, 35, 78, 19, 32, 63, 76, 31, 85, 3, 9, 51, 87, 25, 44, 79, 16, 21, 43, 71, 6, 47, 46, 34, 28, 57, 75, 15, 49, 82, 30, 83, 7, 38, 24, 20, 91, 69, 17, 42, 90, 68, 58, 53, 22, 48, 2, 41, 74, 11, 77, 37, 18, 92, 61, 40, 89, 80, 14, 36, 12, 62, 81, 45, 33, 56, 26, 39, 65, 8, 64, 52, 59 } } } } }, 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 -0.65", "10 0.3", "11 0.66", "12 0.57", "13 0.06", "2 -0.57", "23 0.37", "24 0.36", "25 0.36", "29 0.5", "3 -0.57", "4 -0.73", "5 -0.99", "9 0.33" } }, { 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 { 7, 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 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "3 1 2 11 anion" } } }, count { heavy-atom 13, 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 } } }