PC-Compounds ::= { { id { id cid 45628369 }, 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, 54, 55, 56, 57, 58 }, element { s, o, o, o, o, o, o, o, n, n, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 16, 18, 19, 23, 19, 21, 25, 20, 25, 29, 32, 28, 18, 20, 41, 24, 28, 52, 12, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 17, 16, 39, 40, 18, 19, 21, 22, 42, 43, 44, 45, 27, 46, 47, 25, 26, 48, 49, 50, 51, 53, 54, 55, 29, 30, 31, 56, 32, 57, 58 }, order { single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 21, above 4, top 20, bottom 22, below 42, parity any, type tetrahedral }, tetrahedral { center 24, above 10, top 25, bottom 26, below 48, parity any, 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, 54, 55, 56, 57, 58 }, conformers { { x { { -25716, 10, -4 }, { -8154, 10, -4 }, { -2058, 10, -3 }, { 24635, 10, -4 }, { -1421, 10, -4 }, { 37202, 10, -4 }, { 26484, 10, -4 }, { 19425, 10, -4 }, { -356, 10, -3 }, { 35803, 10, -4 }, { -60979, 10, -4 }, { -4689, 10, -3 }, { -60951, 10, -4 }, { -36624, 10, -4 }, { -52076, 10, -4 }, { -39088, 10, -4 }, { -23358, 10, -4 }, { -1635, 10, -3 }, { -1756, 10, -3 }, { 3222, 10, -4 }, { 17532, 10, -4 }, { 24732, 10, -4 }, { -1665, 10, -4 }, { 4151, 10, -3 }, { 34349, 10, -4 }, { 56331, 10, -4 }, { 8255, 10, -4 }, { 25074, 10, -4 }, { 20185, 10, -4 }, { 9984, 10, -4 }, { 10014, 10, -4 }, { 20234, 10, -4 }, { -67742, 10, -4 }, { -64861, 10, -4 }, { -44219, 10, -4 }, { -46977, 10, -4 }, { -71173, 10, -4 }, { -57329, 10, -4 }, { -57259, 10, -4 }, { -50434, 10, -4 }, { 1773, 10, -4 }, { 16678, 10, -4 }, { 34906, 10, -4 }, { 19434, 10, -4 }, { 2566, 10, -3 }, { -9173, 10, -4 }, { 3532, 10, -4 }, { 40163, 10, -4 }, { 60948, 10, -4 }, { 61624, 10, -4 }, { 5794, 10, -3 }, { 39393, 10, -4 }, { 3195, 10, -4 }, { 15712, 10, -4 }, { 13394, 10, -4 }, { 3323, 10, -4 }, { 3412, 10, -4 }, { 24131, 10, -4 } }, y { { 9431, 10, -4 }, { 12638, 10, -4 }, { -5813, 10, -4 }, { 12575, 10, -4 }, { 20083, 10, -4 }, { 27078, 10, -4 }, { -3161, 10, -3 }, { -11147, 10, -4 }, { 14045, 10, -4 }, { -8833, 10, -4 }, { -5099, 10, -4 }, { -5775, 10, -4 }, { -9247, 10, -4 }, { 31, 10, -3 }, { -17, 10, -4 }, { 2646, 10, -4 }, { 4156, 10, -4 }, { 9271, 10, -4 }, { 2931, 10, -4 }, { 19171, 10, -4 }, { 23514, 10, -4 }, { 28332, 10, -4 }, { 12479, 10, -4 }, { 3387, 10, -4 }, { 15682, 10, -4 }, { 4002, 10, -4 }, { 23898, 10, -4 }, { -1517, 10, -3 }, { -27545, 10, -4 }, { -3619, 10, -3 }, { -46209, 10, -4 }, { -42974, 10, -4 }, { -11571, 10, -4 }, { 5133, 10, -4 }, { -16268, 10, -4 }, { -704, 10, -4 }, { -913, 10, -3 }, { -19578, 10, -4 }, { 9519, 10, -4 }, { -4585, 10, -4 }, { 13825, 10, -4 }, { 31799, 10, -4 }, { 31608, 10, -4 }, { 3667, 10, -3 }, { 2025, 10, -3 }, { 13648, 10, -4 }, { 2934, 10, -4 }, { 3495, 10, -4 }, { 13016, 10, -4 }, { -4705, 10, -4 }, { 4184, 10, -4 }, { -12599, 10, -4 }, { 33489, 10, -4 }, { 22946, 10, -4 }, { 24092, 10, -4 }, { -35403, 10, -4 }, { -54721, 10, -4 }, { -4749, 10, -3 } }, z { { 19421, 10, -4 }, { -21183, 10, -4 }, { -27106, 10, -4 }, { 8801, 10, -4 }, { 28775, 10, -4 }, { -3853, 10, -4 }, { 11179, 10, -4 }, { -16902, 10, -4 }, { 6075, 10, -4 }, { -642, 10, -4 }, { -4981, 10, -4 }, { -11081, 10, -4 }, { 9806, 10, -4 }, { -2037, 10, -4 }, { 18305, 10, -4 }, { 1136, 10, -3 }, { -5626, 10, -4 }, { 5085, 10, -4 }, { -18771, 10, -4 }, { 17446, 10, -4 }, { 14383, 10, -4 }, { 2689, 10, -3 }, { -33942, 10, -4 }, { -5705, 10, -4 }, { -315, 10, -4 }, { -2353, 10, -4 }, { -34571, 10, -4 }, { -6764, 10, -4 }, { -157, 10, -4 }, { -3383, 10, -4 }, { 6614, 10, -4 }, { 15235, 10, -4 }, { -10677, 10, -4 }, { -5821, 10, -4 }, { -12849, 10, -4 }, { -20795, 10, -4 }, { 13752, 10, -4 }, { 10611, 10, -4 }, { 19903, 10, -4 }, { 28131, 10, -4 }, { -2586, 10, -4 }, { 7226, 10, -4 }, { 2451, 10, -3 }, { 31607, 10, -4 }, { 34234, 10, -4 }, { -41833, 10, -4 }, { -35278, 10, -4 }, { -16587, 10, -4 }, { -6523, 10, -4 }, { -6371, 10, -4 }, { 8488, 10, -4 }, { 8089, 10, -4 }, { -33053, 10, -4 }, { -26609, 10, -4 }, { -44221, 10, -4 }, { -11858, 10, -4 }, { 7436, 10, -4 }, { 2424, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02B83BD100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 496502, 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 { 50805, 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 { "10165383 225 18335143137380557316", "11578080 2 18190459364323098109", "12128747 34 18266460915412922489", "12156800 1 16826767300119694964", "12553582 1 17632568315002622392", "13583140 156 18272647931529498653", "14279260 333 17916594129648425702", "14787075 74 18273221923395022631", "15403338 16 18272933778745427949", "15664445 248 17240206525510529093", "19315092 285 18337384933888895235", "19319366 153 18341611538211446190", "20764821 26 18340759463554378338", "20775530 9 17755595840499219883", "23598288 3 17557137307547694472", "25222932 49 17845374526284000479", "345986 75 17846214385310014739", "35225 105 17335644362228848926", "392239 28 18270694159132583571", "4093350 32 17822583814919629693", "463206 1 18059855129235888603", "469060 322 17896023502935879791", "484985 159 16459952074556849186", "57527306 92 17346880057337561512", "7288768 16 17697293467948143584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61135, 10, -2 }, { 1047, 10, -2 }, { 445, 10, -2 }, { 306, 10, -2 }, { 1048, 10, -2 }, { 61, 10, -1 }, { -16, 10, -1 }, { 81, 10, -2 }, { 161, 10, -2 }, { -603, 10, -2 }, { 183, 10, -2 }, { 45, 10, -2 }, { -265, 10, -2 }, { -12, 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 { 1275677, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3482, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 108, 67, 8, 97, 40, 135, 100, 147, 64, 106, 120, 125, 136, 93, 48, 127, 3, 12, 29, 124, 75, 4, 39, 109, 116, 7, 107, 44, 134, 129, 16, 33, 102, 121, 80, 23, 94, 133, 71, 70, 142, 84, 73, 50, 45, 34, 105, 78, 141, 115, 42, 52, 139, 103, 59, 96, 112, 58, 15, 81, 53, 91, 28, 89, 144, 68, 76, 22, 37, 85, 137, 82, 55, 146, 65, 79, 104, 14, 32, 143, 38, 118, 101, 66, 83, 119, 54, 86, 140, 98, 57, 9, 126, 123, 46, 19, 56, 5, 31, 17, 128, 72, 69, 11, 60, 87, 77, 47, 117, 41, 113, 35, 20, 10, 61, 99, 6, 62, 27, 43, 138, 2, 74, 122, 25, 63, 51, 145, 132, 30, 36, 92, 95, 114, 130, 24, 110, 21, 49, 90, 13, 26, 131, 88, 18, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 -0.73", "12 0.18", "14 -0.18", "15 0.18", "16 -0.14", "17 -0.09", "18 0.1", "19 0.81", "2 -0.43", "20 0.57", "21 0.34", "23 0.28", "24 0.36", "25 0.66", "28 0.71", "29 0.05", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.01", "4 -0.43", "41 0.37", "5 -0.57", "52 0.37", "56 0.15", "57 0.15", "58 0.15", "6 -0.57", "7 -0.28", "8 -0.57", "9 -0.49" } }, { 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 { 128, 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 { "10", "1 10 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 1 14 16 17 18 rings", "5 7 29 30 31 32 rings", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }