PC-Compound ::= { id { id cid 57049119 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { o, o, o, o, o, n, n, n, n, n, n, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 22, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 13, 15, 12, 38, 14, 39, 16, 41, 21, 24, 13, 17, 18, 18, 19, 17, 21, 20, 21, 20, 47, 48, 26, 27, 49, 13, 14, 32, 33, 15, 34, 16, 35, 36, 37, 19, 40, 20, 23, 24, 42, 43, 25, 27, 44, 45, 26, 28, 29, 46, 30, 50, 31, 51, 31, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 32, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 12, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 12, bottom 15, below 34, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 16, below 35, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 23853, 10, -4 }, { 38148, 10, -4 }, { 7008, 10, -4 }, { 2325, 10, -4 }, { -7917, 10, -4 }, { 35232, 10, -4 }, { 44773, 10, -4 }, { 12337, 10, -4 }, { 10129, 10, -4 }, { 28674, 10, -4 }, { -45411, 10, -4 }, { 30031, 10, -4 }, { 33917, 10, -4 }, { 15584, 10, -4 }, { 14996, 10, -4 }, { 1246, 10, -4 }, { 25271, 10, -4 }, { 4675, 10, -3 }, { 31393, 10, -4 }, { 23307, 10, -4 }, { 553, 10, -3 }, { -29898, 10, -4 }, { -36148, 10, -4 }, { -15248, 10, -4 }, { -38766, 10, -4 }, { -44576, 10, -4 }, { -40343, 10, -4 }, { -36743, 10, -4 }, { -48481, 10, -4 }, { -40599, 10, -4 }, { -46375, 10, -4 }, { 31386, 10, -4 }, { 43622, 10, -4 }, { 12633, 10, -4 }, { 19262, 10, -4 }, { -5753, 10, -4 }, { -2777, 10, -4 }, { 47349, 10, -4 }, { 8111, 10, -4 }, { 56214, 10, -4 }, { -6601, 10, -4 }, { -35545, 10, -4 }, { -30692, 10, -4 }, { -14522, 10, -4 }, { -11284, 10, -4 }, { -40177, 10, -4 }, { 38504, 10, -4 }, { 2259, 10, -3 }, { -49216, 10, -4 }, { -32225, 10, -4 }, { -52977, 10, -4 }, { -39041, 10, -4 }, { -49288, 10, -4 } }, y { { 19954, 10, -4 }, { 3477, 10, -3 }, { 16616, 10, -4 }, { 30636, 10, -4 }, { -16118, 10, -4 }, { 1428, 10, -4 }, { -18458, 10, -4 }, { -5555, 10, -4 }, { -29832, 10, -4 }, { -44211, 10, -4 }, { -9049, 10, -4 }, { 23218, 10, -4 }, { 16449, 10, -4 }, { 27327, 10, -4 }, { 29666, 10, -4 }, { 28297, 10, -4 }, { -7814, 10, -4 }, { -5448, 10, -4 }, { -20078, 10, -4 }, { -31366, 10, -4 }, { -17209, 10, -4 }, { -25272, 10, -4 }, { -16246, 10, -4 }, { -28257, 10, -4 }, { -2325, 10, -4 }, { 1943, 10, -4 }, { -20087, 10, -4 }, { 7082, 10, -4 }, { 15202, 10, -4 }, { 2038, 10, -3 }, { 24355, 10, -4 }, { 16682, 10, -4 }, { 19819, 10, -4 }, { 3628, 10, -3 }, { 39469, 10, -4 }, { 35541, 10, -4 }, { 18201, 10, -4 }, { 31736, 10, -4 }, { 15192, 10, -4 }, { -462, 10, -4 }, { 29731, 10, -4 }, { -34657, 10, -4 }, { -20517, 10, -4 }, { -33611, 10, -4 }, { -34629, 10, -4 }, { -29673, 10, -4 }, { -45386, 10, -4 }, { -52255, 10, -4 }, { -8971, 10, -4 }, { 4179, 10, -4 }, { 18307, 10, -4 }, { 27683, 10, -4 }, { 34737, 10, -4 } }, z { { 10678, 10, -4 }, { -1425, 10, -3 }, { -13891, 10, -4 }, { 25113, 10, -4 }, { 719, 10, -3 }, { -299, 10, -4 }, { -3536, 10, -4 }, { 383, 10, -3 }, { 2659, 10, -4 }, { -2017, 10, -4 }, { -18356, 10, -4 }, { -1224, 10, -3 }, { 965, 10, -4 }, { -10156, 10, -4 }, { 4879, 10, -4 }, { 11164, 10, -4 }, { 1084, 10, -4 }, { -3069, 10, -4 }, { -959, 10, -4 }, { -87, 10, -4 }, { 442, 10, -3 }, { 10845, 10, -4 }, { 488, 10, -4 }, { 7854, 10, -4 }, { 1851, 10, -4 }, { -10109, 10, -4 }, { -1204, 10, -3 }, { 12143, 10, -4 }, { -123, 10, -2 }, { 10094, 10, -4 }, { -1947, 10, -4 }, { -20923, 10, -4 }, { 4793, 10, -4 }, { -15717, 10, -4 }, { 7362, 10, -4 }, { 6888, 10, -4 }, { 9895, 10, -4 }, { -15098, 10, -4 }, { -23447, 10, -4 }, { -4653, 10, -4 }, { 28864, 10, -4 }, { 11361, 10, -4 }, { 20693, 10, -4 }, { -1703, 10, -4 }, { 15858, 10, -4 }, { -17037, 10, -4 }, { -4068, 10, -4 }, { -1332, 10, -4 }, { -27719, 10, -4 }, { 21585, 10, -4 }, { -21672, 10, -4 }, { 17991, 10, -4 }, { -3327, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0366801F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 694419, 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 { 97128, 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 { "10074138 170 16042759481309154056", "10439779 11 18338499920362849714", "10815517 723 17622452636291850898", "11136131 41 18188197811033731312", "11513181 2 17268914581091082693", "11578080 2 13481716272056850302", "11582403 64 16411524596481562112", "12422481 6 18042949043386361016", "12769317 202 18336820995992664678", "13533116 47 18341044212155244743", "13615921 28 18059844035842343069", "14117953 113 17187563845945425773", "14251764 38 18335139855482178439", "14395042 70 15473729886649238337", "14466204 15 18337664308816080098", "14790565 3 18118695550496021612", "14848178 96 18261669358906164871", "15064981 194 18410019845215359983", "15081414 286 18265064530691185950", "15210252 30 18260834735502936918", "1601671 61 18408605829806178742", "20567600 299 18342453755169295482", "20764821 26 18408890654524921569", "21585483 110 17613712623264827653", "21860390 5 18341896251477538478", "221357 26 18341046410925733963", "22749437 52 18262795302158351597", "23536364 44 18126034721554307164", "23559900 14 18412255134146013658", "25265897 201 17844550833029216111", "463206 1 18342461400501752801", "46939830 39 17677348108372198364", "5081480 168 17270073543546023991", "508706 21 18114173151532552005" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57873, 10, -2 }, { 1064, 10, -2 }, { 525, 10, -2 }, { 144, 10, -2 }, { 612, 10, -2 }, { 6, 10, -1 }, { 11, 10, -2 }, { -61, 10, -2 }, { -315, 10, -2 }, { -333, 10, -2 }, { 41, 10, -2 }, { 9, 10, -1 }, { -98, 10, -2 }, { -62, 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 { 127808, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3073, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 32, 64, 60, 36, 80, 15, 51, 57, 42, 46, 9, 61, 65, 38, 83, 71, 84, 12, 33, 87, 90, 34, 76, 72, 81, 44, 66, 78, 14, 24, 28, 92, 29, 62, 52, 68, 54, 21, 11, 7, 43, 74, 53, 50, 70, 26, 17, 58, 91, 56, 37, 27, 13, 2, 55, 39, 8, 88, 22, 75, 59, 77, 18, 6, 25, 40, 20, 31, 23, 73, 82, 41, 79, 67, 45, 47, 10, 19, 48, 30, 63, 16, 3, 89, 4, 86, 69, 5, 85, 49, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 -0.56", "10 -0.9", "11 0.03", "12 0.28", "13 0.54", "14 0.28", "15 0.28", "16 0.28", "17 0.11", "18 0.04", "19 0.23", "2 -0.68", "20 0.41", "21 0.7", "22 0.18", "23 -0.18", "24 0.28", "26 -0.15", "27 -0.3", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "38 0.4", "39 0.4", "4 -0.68", "40 0.15", "41 0.4", "46 0.15", "47 0.4", "48 0.4", "49 0.27", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.05", "7 -0.57", "8 -0.57", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "3 6 7 18 cation", "3 6 8 17 cation", "3 8 9 21 cation", "5 1 12 13 14 15 rings", "5 11 23 25 26 27 rings", "5 6 7 17 18 19 rings", "6 25 26 28 29 30 31 rings", "6 8 9 17 19 20 21 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }