PC-Compounds ::= { { id { id cid 70261371 }, 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 }, element { o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 18 }, aid2 { 12, 13, 9, 27, 11, 28, 13, 29, 14, 17, 15, 17, 10, 15, 26, 10, 11, 19, 13, 20, 12, 21, 14, 22, 23, 24, 25, 16, 30, 31, 32, 18, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 9, above 2, top 11, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 13, bottom 9, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 9, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 14, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 4, below 23, parity counterclockwise, 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 }, conformers { { x { { 5192, 10, -4 }, { -20493, 10, -4 }, { 6795, 10, -4 }, { -8329, 10, -4 }, { 32196, 10, -4 }, { -38182, 10, -4 }, { 51008, 10, -4 }, { -31013, 10, -4 }, { -12543, 10, -4 }, { -17538, 10, -4 }, { 208, 10, -3 }, { 10729, 10, -4 }, { -8006, 10, -4 }, { 24926, 10, -4 }, { -40186, 10, -4 }, { -53528, 10, -4 }, { 45242, 10, -4 }, { 51649, 10, -4 }, { -13764, 10, -4 }, { -17755, 10, -4 }, { 2666, 10, -4 }, { 11459, 10, -4 }, { -11232, 10, -4 }, { 24678, 10, -4 }, { 29838, 10, -4 }, { -33648, 10, -4 }, { -19593, 10, -4 }, { 6649, 10, -4 }, { -5812, 10, -4 }, { -52229, 10, -4 }, { -60044, 10, -4 }, { -58195, 10, -4 }, { 51535, 10, -4 }, { 62043, 10, -4 }, { 46361, 10, -4 } }, y { { -7734, 10, -4 }, { 24529, 10, -4 }, { 28504, 10, -4 }, { -11388, 10, -4 }, { -5825, 10, -4 }, { -1483, 10, -3 }, { 1667, 10, -4 }, { -1678, 10, -4 }, { 14529, 10, -4 }, { 739, 10, -4 }, { 16486, 10, -4 }, { 4593, 10, -4 }, { -10282, 10, -4 }, { 5519, 10, -4 }, { -9287, 10, -4 }, { -9991, 10, -4 }, { -6547, 10, -4 }, { -19004, 10, -4 }, { 15971, 10, -4 }, { 555, 10, -4 }, { 17858, 10, -4 }, { 4113, 10, -4 }, { -19911, 10, -4 }, { 5538, 10, -4 }, { 14653, 10, -4 }, { 1986, 10, -4 }, { 23413, 10, -4 }, { 27273, 10, -4 }, { -20513, 10, -4 }, { -13404, 10, -4 }, { -17038, 10, -4 }, { -102, 10, -4 }, { -18841, 10, -4 }, { -1947, 10, -3 }, { -27791, 10, -4 } }, z { { 1762, 10, -4 }, { 3647, 10, -4 }, { -4675, 10, -4 }, { -17322, 10, -4 }, { -1791, 10, -4 }, { 14826, 10, -4 }, { 9332, 10, -4 }, { -2996, 10, -4 }, { -2758, 10, -4 }, { 1625, 10, -4 }, { 137, 10, -3 }, { -2969, 10, -4 }, { -3105, 10, -4 }, { 2555, 10, -4 }, { 405, 10, -3 }, { -2884, 10, -4 }, { 233, 10, -3 }, { -2997, 10, -4 }, { -1356, 10, -3 }, { 1261, 10, -3 }, { 12237, 10, -4 }, { -13915, 10, -4 }, { 1021, 10, -4 }, { 13521, 10, -4 }, { -988, 10, -4 }, { -121, 10, -2 }, { 13264, 10, -4 }, { -1432, 10, -3 }, { -19537, 10, -4 }, { -13194, 10, -4 }, { 2356, 10, -4 }, { -2872, 10, -4 }, { -13924, 10, -4 }, { 378, 10, -4 }, { 781, 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 "04301A7B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 332592, 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 { 55872, 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 { "11543360 7 15647059299599489062", "11796584 16 17385720331158345971", "12032990 46 18409168805223000474", "124424 183 18260266391318550483", "13140716 1 18127127704530936971", "13551218 46 18131351869428609158", "13675066 3 18341608213980111714", "13690532 89 18410574002447455871", "13862211 1 18411132550070442007", "14115302 16 17603874450083308950", "14252887 29 18273220785566565582", "15042514 8 18266742381124276616", "15196674 1 18339923719343364376", "16945 1 18340780328947950757", "17862501 102 17561083648522718223", "1813 80 18340780290161461164", "19141452 34 17989202685246750367", "193927 3 18334023782645274826", "200 152 18411414021120976223", "20871998 184 18200872877176799356", "21029758 27 18335706061010533572", "21267235 1 18411424999252693574", "22182313 1 17987246525274721605", "2297311 6 18270973354055971318", "23175994 123 18260830418870705453", "23402539 116 18343013385492824831", "23557571 272 18270971137457266150", "23559900 14 17822292452099671065", "26918003 58 18113898286331415139", "2748010 2 18056490452009196141", "465052 167 18339089297281684863", "5104073 3 18270675351976592930" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32437, 10, -2 }, { 1024, 10, -2 }, { 22, 10, -1 }, { 92, 10, -2 }, { 472, 10, -2 }, { 142, 10, -2 }, { -5, 10, -2 }, { -685, 10, -2 }, { 172, 10, -2 }, { -13, 10, -2 }, { -12, 10, -2 }, { -33, 10, -2 }, { -28, 10, -2 }, { 41, 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 { 647797, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 188, 10, 0 } } } } }, 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, 28, 27, 42, 51, 60, 53, 45, 34, 59, 25, 57, 21, 20, 19, 9, 26, 32, 37, 58, 29, 54, 40, 10, 15, 30, 14, 41, 11, 61, 31, 7, 50, 33, 16, 52, 47, 6, 8, 43, 24, 23, 13, 3, 39, 4, 48, 49, 46, 5, 36, 2, 44, 55, 12, 56, 35, 17, 18, 38, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.56", "10 0.3", "11 0.28", "12 0.28", "13 0.56", "14 0.28", "15 0.57", "16 0.06", "17 0.66", "18 0.06", "2 -0.68", "26 0.37", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.73", "9 0.28" } }, { 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 { 62, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "6 1 9 10 11 12 13 rings" } } }, count { heavy-atom 18, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }