PC-Compounds ::= { { id { id cid 68215771 }, 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 }, element { o, o, o, o, o, n, n, n, n, 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, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17 }, aid2 { 10, 13, 11, 27, 12, 28, 15, 29, 16, 14, 16, 17, 16, 18, 17, 18, 18, 31, 32, 11, 14, 19, 12, 20, 13, 21, 15, 22, 23, 24, 25, 26, 30 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 14, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 12, bottom 10, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 13, below 21, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 15, below 22, 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, 30, 31, 32 }, conformers { { x { { 21528, 10, -4 }, { 2557, 10, -4 }, { 31294, 10, -4 }, { 54002, 10, -4 }, { -18176, 10, -4 }, { -14692, 10, -4 }, { -34113, 10, -4 }, { -31168, 10, -4 }, { -50293, 10, -4 }, { 9043, 10, -4 }, { 11024, 10, -4 }, { 25611, 10, -4 }, { 31609, 10, -4 }, { -2094, 10, -4 }, { 44264, 10, -4 }, { -22124, 10, -4 }, { -19952, 10, -4 }, { -38323, 10, -4 }, { 7139, 10, -4 }, { 9196, 10, -4 }, { 26973, 10, -4 }, { 33785, 10, -4 }, { -2891, 10, -4 }, { 335, 10, -4 }, { 48148, 10, -4 }, { 42352, 10, -4 }, { 4351, 10, -4 }, { 29858, 10, -4 }, { 61981, 10, -4 }, { -13802, 10, -4 }, { -53753, 10, -4 }, { -55993, 10, -4 } }, y { { 12663, 10, -4 }, { -13192, 10, -4 }, { -21085, 10, -4 }, { -1766, 10, -4 }, { 21015, 10, -4 }, { 5687, 10, -4 }, { 5122, 10, -4 }, { -10864, 10, -4 }, { -1119, 10, -3 }, { 7288, 10, -4 }, { -7739, 10, -4 }, { -8512, 10, -4 }, { 2473, 10, -4 }, { 11112, 10, -4 }, { 8463, 10, -4 }, { 11177, 10, -4 }, { -5328, 10, -4 }, { -5325, 10, -4 }, { 11726, 10, -4 }, { -13026, 10, -4 }, { -6663, 10, -4 }, { -1317, 10, -4 }, { 22045, 10, -4 }, { 7816, 10, -4 }, { 16371, 10, -4 }, { 12908, 10, -4 }, { -8648, 10, -4 }, { -22851, 10, -4 }, { 234, 10, -3 }, { -9303, 10, -4 }, { -19297, 10, -4 }, { -7571, 10, -4 } }, z { { 545, 10, -3 }, { -10381, 10, -4 }, { -1236, 10, -4 }, { -2884, 10, -4 }, { -10706, 10, -4 }, { 6134, 10, -4 }, { -7613, 10, -4 }, { 9459, 10, -4 }, { -4303, 10, -4 }, { 752, 10, -4 }, { -445, 10, -4 }, { -4361, 10, -4 }, { 4271, 10, -4 }, { 10338, 10, -4 }, { -1603, 10, -4 }, { -4444, 10, -4 }, { 12539, 10, -4 }, { -968, 10, -4 }, { -9103, 10, -4 }, { 8979, 10, -4 }, { -15079, 10, -4 }, { 14341, 10, -4 }, { 10743, 10, -4 }, { 20514, 10, -4 }, { 4902, 10, -4 }, { -11431, 10, -4 }, { -18786, 10, -4 }, { 8216, 10, -4 }, { -6629, 10, -4 }, { 20754, 10, -4 }, { 712, 10, -4 }, { -1187, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0410E3DB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 497212, 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 { 60949, 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 { "10366900 7 18335140920713143944", "11615757 297 17775568649822018960", "12236239 1 16343988030852748993", "13296908 3 18341332184747593314", "13862211 1 18273216383546782134", "14386348 63 18335142020404249499", "15309172 13 17704075096527408118", "15375462 189 17561075934286493065", "15375462 6 18334576832683118172", "187816 3 17313381253811793433", "19433438 38 18335135375857694828", "19489759 90 17603864499129276912", "200 152 18060418023381141081", "20201158 50 18410576193112924579", "20279233 1 18260554428330049930", "20344682 1 18410290337364472117", "20645476 183 15430031102367194843", "20645477 56 17968096361477325285", "20645477 70 18341612560366189846", "20871999 31 18040986333478598221", "21682296 61 17914906340381703166", "23402539 116 17967525775145488997", "23557571 272 18113898247508105885", "23559900 14 18188204295912192938", "2871803 45 18335137587613059970", "3286 77 17917429882042521905", "474 4 15983107496915600648", "5104073 3 18340486664437290946", "57812782 119 18334012791501983601", "58051976 378 18260269668014399110", "9709674 26 18333735693097337410" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32116, 10, -2 }, { 905, 10, -2 }, { 164, 10, -2 }, { 99, 10, -2 }, { 217, 10, -2 }, { 3, 10, -2 }, { -1, 10, -1 }, { 18, 10, -1 }, { 116, 10, -2 }, { 3, 10, -2 }, { 24, 10, -2 }, { -52, 10, -2 }, { -7, 10, -2 }, { 57, 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 { 6734, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1804, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 39, 7, 33, 68, 36, 64, 18, 57, 41, 15, 63, 35, 34, 56, 53, 65, 26, 61, 55, 62, 6, 42, 16, 43, 52, 58, 9, 54, 49, 50, 20, 59, 29, 66, 46, 40, 3, 1, 13, 47, 51, 10, 71, 44, 4, 24, 5, 45, 17, 69, 22, 25, 67, 28, 11, 8, 48, 70, 38, 31, 27, 19, 23, 21, 37, 14, 12, 60, 30, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.28", "14 0.3", "15 0.28", "16 0.84", "17 0.45", "18 0.71", "2 -0.68", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "30 0.06", "31 0.4", "32 0.4", "4 -0.68", "5 -0.57", "6 -0.42", "7 -0.66", "8 -0.66", "9 -0.85" } }, { 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 { 4, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "1 9 donor", "5 1 10 11 12 13 rings", "6 6 7 8 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }