PC-Compounds ::= { { id { id cid 68773251 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 10, 17, 10, 4, 5, 18, 19, 6, 20, 21, 7, 22, 23, 24, 25, 26, 8, 27, 10, 28, 11, 12, 13, 14, 29, 15, 30, 17, 31, 16, 32, 16, 33, 34, 35 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 27, right 8, rtop 10, rbottom 28, parity any, type planar }, planar { left 13, ltop 9, lbottom 31, right 17, rtop 1, rbottom 35, parity any, 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 }, conformers { { x { { 656, 10, -4 }, { 8577, 10, -4 }, { 57744, 10, -4 }, { 71609, 10, -4 }, { 47835, 10, -4 }, { 81588, 10, -4 }, { 34299, 10, -4 }, { 2312, 10, -3 }, { -36923, 10, -4 }, { 10131, 10, -4 }, { -47157, 10, -4 }, { -39831, 10, -4 }, { -23049, 10, -4 }, { -603, 10, -2 }, { -52972, 10, -4 }, { -63208, 10, -4 }, { -12117, 10, -4 }, { 58459, 10, -4 }, { 54096, 10, -4 }, { 71028, 10, -4 }, { 75236, 10, -4 }, { 47193, 10, -4 }, { 51473, 10, -4 }, { 82653, 10, -4 }, { 91424, 10, -4 }, { 78416, 10, -4 }, { 33894, 10, -4 }, { 2333, 10, -3 }, { -45062, 10, -4 }, { -32113, 10, -4 }, { -21875, 10, -4 }, { -6827, 10, -3 }, { -55246, 10, -4 }, { -73441, 10, -4 }, { -12423, 10, -4 } }, y { { 6635, 10, -4 }, { -15206, 10, -4 }, { -1929, 10, -4 }, { 4108, 10, -4 }, { 2791, 10, -4 }, { -832, 10, -4 }, { -3396, 10, -4 }, { 3775, 10, -4 }, { 3827, 10, -4 }, { -309, 10, -3 }, { 13141, 10, -4 }, { -9814, 10, -4 }, { 8396, 10, -4 }, { 8813, 10, -4 }, { -14143, 10, -4 }, { -4829, 10, -4 }, { 1754, 10, -4 }, { -1288, 10, -3 }, { 87, 10, -3 }, { 15045, 10, -4 }, { 1484, 10, -4 }, { 13739, 10, -4 }, { -61, 10, -4 }, { -11717, 10, -4 }, { 3621, 10, -4 }, { 1892, 10, -4 }, { -1426, 10, -3 }, { 14621, 10, -4 }, { 2381, 10, -3 }, { -17323, 10, -4 }, { 18039, 10, -4 }, { 16064, 10, -4 }, { -24764, 10, -4 }, { -8199, 10, -4 }, { -7636, 10, -4 } }, z { { 422, 10, -4 }, { 1922, 10, -4 }, { -2963, 10, -4 }, { -71, 10, -3 }, { 7696, 10, -4 }, { -11062, 10, -4 }, { 5672, 10, -4 }, { 3919, 10, -4 }, { 479, 10, -4 }, { 2033, 10, -4 }, { -1276, 10, -4 }, { 468, 10, -4 }, { 2344, 10, -4 }, { -3043, 10, -4 }, { -1297, 10, -4 }, { -3052, 10, -4 }, { -1551, 10, -4 }, { -2778, 10, -4 }, { -12928, 10, -4 }, { -1188, 10, -4 }, { 9297, 10, -4 }, { 7548, 10, -4 }, { 17641, 10, -4 }, { -10605, 10, -4 }, { -9271, 10, -4 }, { -21179, 10, -4 }, { 584, 10, -3 }, { 3804, 10, -4 }, { -1305, 10, -4 }, { 1949, 10, -4 }, { 7237, 10, -4 }, { -4411, 10, -4 }, { -1274, 10, -4 }, { -442, 10, -3 }, { -6906, 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 "0419658300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 343804, 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 { 20297, 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 { "10066227 49 17774730745502114710", "10087517 78 15936682675727401061", "10968037 39 18261109677966109547", "11315181 36 18342741827896371929", "11524674 6 16487252188080595495", "12091667 2 17967816042036299001", "13288520 33 18413387653399214865", "13533116 47 16660631926819030976", "14123256 10 18187365436995821890", "1420 363 17846780714933218145", "14251764 18 17967529078122941762", "14251764 46 18410291410673688213", "14729087 3 11458416947164483399", "14933364 13 18343582954033209496", "15048467 5 15574716902670803344", "15183329 4 15913609454478288958", "15716309 27 14333407856755351392", "15849732 13 18342458162544349892", "17834076 25 16225765211723415096", "18681886 176 18410850005635981136", "21095086 128 16630804426450709015", "21150785 3 18333735728258493748", "21267235 1 18411702127854200651", "21315759 40 14261348072210463853", "21709351 56 18335692867192740925", "220451 1 18186798067278505811", "22224240 67 13984664772186015600", "2297311 6 18130790053087798585", "23035841 295 18412823581668181658", "23081809 10 17749102258422631008", "23402539 116 17313379016086443821", "23521765 1 18342457041272866536", "23559900 14 18340476846854565537", "246663 6 16988567905448261548", "328311 84 17275107241169329222", "33532 11 16128379251391858862", "335352 9 18408878530892600381", "347723 3 12103846761232807710", "3545911 37 18201717353440660810", "42788 4 18412259540856344665", "4325135 7 18260266351904086006", "445580 37 18411985719459153500", "5486654 2 18335137592060982226", "5758199 1 17676488345887043664", "57583515 80 17821730541565096432", "59755656 215 18130791140210357854", "59755656 520 18114175358803649738", "6438161 24 18340487756831470670", "7062679 117 18260829319507037139", "8209 1 18410292510844757428" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33811, 10, -2 }, { 2225, 10, -2 }, { 117, 10, -2 }, { 77, 10, -2 }, { 262, 10, -1 }, { 16, 10, -2 }, { 5, 10, -2 }, { -14, 10, -2 }, { 526, 10, -2 }, { -163, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 0, 10, 0 }, { 13, 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 { 678098, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1975, 10, -1 } } } } }, 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, 36, 35, 34, 43, 21, 55, 17, 3, 46, 31, 66, 39, 33, 37, 65, 26, 53, 7, 56, 61, 10, 16, 60, 63, 5, 68, 42, 22, 8, 20, 41, 52, 47, 12, 40, 44, 4, 11, 24, 15, 67, 25, 54, 2, 48, 32, 45, 28, 6, 14, 13, 23, 27, 38, 51, 58, 30, 49, 29, 9, 62, 18, 64, 57, 59, 50, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.23", "10 0.71", "11 -0.15", "12 -0.15", "13 -0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.07", "2 -0.57", "27 0.15", "28 0.15", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "5 0.14", "7 -0.29", "8 -0.14", "9 0.03" } }, { 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 { 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 { "4", "1 2 acceptor", "1 6 hydrophobe", "4 3 4 5 7 hydrophobe", "6 9 11 12 14 15 16 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }