PC-Compounds ::= { { id { id cid 60158805 }, 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, 59, 60, 61, 62, 63 }, element { s, f, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 3, 4, 7, 14, 28, 18, 27, 18, 12, 16, 13, 15, 17, 11, 21, 24, 11, 20, 13, 18, 36, 37, 38, 15, 39, 40, 41, 42, 19, 43, 44, 20, 45, 46, 22, 23, 21, 47, 25, 48, 26, 49, 29, 50, 51, 28, 52, 28, 53, 54, 55, 56, 30, 31, 32, 57, 33, 58, 34, 59, 34, 60, 35, 61, 62, 63 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 13, bottom 18, below 36, 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, 59, 60, 61, 62, 63 }, conformers { { x { { -27936, 10, -4 }, { -4609, 10, -3 }, { -30503, 10, -4 }, { -38774, 10, -4 }, { -871, 10, -3 }, { -29555, 10, -4 }, { -20361, 10, -4 }, { 48, 10, -2 }, { 4206, 10, -3 }, { 34613, 10, -4 }, { 43146, 10, -4 }, { -9827, 10, -4 }, { -1935, 10, -4 }, { -14971, 10, -4 }, { -3241, 10, -4 }, { -18435, 10, -4 }, { 17824, 10, -4 }, { -17406, 10, -4 }, { -25816, 10, -4 }, { 28214, 10, -4 }, { 32826, 10, -4 }, { -19555, 10, -4 }, { -38926, 10, -4 }, { 5007, 10, -3 }, { -26401, 10, -4 }, { -45772, 10, -4 }, { -14655, 10, -4 }, { -39509, 10, -4 }, { 41888, 10, -4 }, { 35652, 10, -4 }, { 40583, 10, -4 }, { 2811, 10, -3 }, { 33042, 10, -4 }, { 26804, 10, -4 }, { 18745, 10, -4 }, { -2735, 10, -4 }, { -7993, 10, -4 }, { 5553, 10, -4 }, { -19745, 10, -4 }, { -11685, 10, -4 }, { 3065, 10, -4 }, { -6613, 10, -4 }, { -777, 10, -3 }, { -21882, 10, -4 }, { 17019, 10, -4 }, { 21803, 10, -4 }, { 30449, 10, -4 }, { -9333, 10, -4 }, { -43926, 10, -4 }, { 56403, 10, -4 }, { 56816, 10, -4 }, { -21523, 10, -4 }, { -55979, 10, -4 }, { -6675, 10, -4 }, { -19777, 10, -4 }, { -21601, 10, -4 }, { 36595, 10, -4 }, { 45377, 10, -4 }, { 23277, 10, -4 }, { 32084, 10, -4 }, { 8214, 10, -4 }, { 2224, 10, -3 }, { 19538, 10, -4 } }, y { { 25015, 10, -4 }, { -44896, 10, -4 }, { 35427, 10, -4 }, { 20257, 10, -4 }, { 12457, 10, -4 }, { 107, 10, -2 }, { 11618, 10, -4 }, { 28722, 10, -4 }, { 9012, 10, -4 }, { 26773, 10, -4 }, { 16685, 10, -4 }, { 13248, 10, -4 }, { 26315, 10, -4 }, { 30478, 10, -4 }, { 37418, 10, -4 }, { -687, 10, -4 }, { 35086, 10, -4 }, { 11973, 10, -4 }, { -12485, 10, -4 }, { 2525, 10, -3 }, { 13958, 10, -4 }, { -20826, 10, -4 }, { -15093, 10, -4 }, { -287, 10, -3 }, { -31777, 10, -4 }, { -26044, 10, -4 }, { 11342, 10, -4 }, { -34386, 10, -4 }, { -15377, 10, -4 }, { -21488, 10, -4 }, { -20847, 10, -4 }, { -33068, 10, -4 }, { -32428, 10, -4 }, { -38538, 10, -4 }, { -50925, 10, -4 }, { 4891, 10, -4 }, { 3492, 10, -3 }, { 2549, 10, -3 }, { 37553, 10, -4 }, { 21949, 10, -4 }, { 41026, 10, -4 }, { 46388, 10, -4 }, { -3005, 10, -4 }, { 933, 10, -4 }, { 43451, 10, -4 }, { 39323, 10, -4 }, { 9305, 10, -4 }, { -18951, 10, -4 }, { -8678, 10, -4 }, { -3997, 10, -4 }, { -1131, 10, -4 }, { -38279, 10, -4 }, { -28077, 10, -4 }, { 11862, 10, -4 }, { 1725, 10, -4 }, { 19623, 10, -4 }, { -17312, 10, -4 }, { -16178, 10, -4 }, { -37727, 10, -4 }, { -36578, 10, -4 }, { -48345, 10, -4 }, { -56574, 10, -4 }, { -57579, 10, -4 } }, z { { -12223, 10, -4 }, { 8335, 10, -4 }, { -2465, 10, -4 }, { -20633, 10, -4 }, { 28915, 10, -4 }, { 19112, 10, -4 }, { -4801, 10, -4 }, { -7558, 10, -4 }, { 1818, 10, -4 }, { 11402, 10, -4 }, { 12785, 10, -4 }, { 558, 10, -3 }, { 5322, 10, -4 }, { -23116, 10, -4 }, { -16336, 10, -4 }, { -12945, 10, -4 }, { -5188, 10, -4 }, { 18424, 10, -4 }, { -7268, 10, -4 }, { -584, 10, -4 }, { -6872, 10, -4 }, { 1994, 10, -4 }, { -11257, 10, -4 }, { 322, 10, -4 }, { 7263, 10, -4 }, { -5988, 10, -4 }, { 41885, 10, -4 }, { 3272, 10, -4 }, { -1727, 10, -4 }, { 9151, 10, -4 }, { -14492, 10, -4 }, { 7264, 10, -4 }, { -16379, 10, -4 }, { -5501, 10, -4 }, { -7513, 10, -4 }, { 5149, 10, -4 }, { 8432, 10, -4 }, { 13323, 10, -4 }, { -30003, 10, -4 }, { -29136, 10, -4 }, { -24573, 10, -4 }, { -10981, 10, -4 }, { -141, 10, -2 }, { -23232, 10, -4 }, { 1881, 10, -4 }, { -14512, 10, -4 }, { -16334, 10, -4 }, { 5166, 10, -4 }, { -18462, 10, -4 }, { 9207, 10, -4 }, { -8148, 10, -4 }, { 14466, 10, -4 }, { -909, 10, -3 }, { 49338, 10, -4 }, { 42885, 10, -4 }, { 43588, 10, -4 }, { 19141, 10, -4 }, { -23054, 10, -4 }, { 15811, 10, -4 }, { -26377, 10, -4 }, { -9019, 10, -4 }, { -16222, 10, -4 }, { 1151, 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 "0395F35500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 784271, 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 { 40617, 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 { "10928967 22 17979377269453483606", "12422481 6 18267884903139857697", "13122387 1 17979634529430758542", "13383661 66 17982474855696425446", "1361 2 17761769568545832857", "14068700 686 18267015231980990276", "14725015 67 18262787597056127538", "17627616 140 15383033130304173582", "17809404 112 18125140655576563370", "17909252 39 17901380418323636513", "20764821 26 18262521373528799046", "20775438 99 17978751737156709063", "20775530 9 18341610455784384814", "3027735 51 18339643450846230219", "354706 35 18049991200460771942", "4394409 98 16889171804635632086", "4403749 210 18121748830152412280", "463206 1 18266455404658242436", "469060 322 18261962967202624336", "50150288 127 16844190994296753627", "5309563 4 18264488575381561950", "6608658 132 12425568849755634349" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66848, 10, -2 }, { 958, 10, -2 }, { 721, 10, -2 }, { 239, 10, -2 }, { 501, 10, -2 }, { 438, 10, -2 }, { -232, 10, -2 }, { 605, 10, -2 }, { 119, 10, -2 }, { -103, 10, -2 }, { 161, 10, -2 }, { -18, 10, -1 }, { -156, 10, -2 }, { 196, 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 { 1407214, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3792, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 56, 20, 51, 92, 97, 54, 70, 32, 83, 47, 111, 42, 103, 13, 102, 30, 67, 95, 28, 17, 10, 48, 63, 94, 39, 43, 78, 6, 69, 22, 98, 112, 21, 96, 35, 82, 101, 31, 100, 68, 107, 37, 73, 74, 99, 49, 104, 55, 2, 106, 15, 23, 105, 93, 19, 61, 29, 91, 90, 89, 110, 81, 24, 5, 41, 108, 64, 18, 72, 59, 71, 77, 86, 88, 84, 76, 46, 34, 79, 26, 109, 16, 87, 9, 14, 25, 12, 58, 80, 27, 62, 3, 57, 40, 33, 38, 85, 50, 65, 52, 11, 7, 44, 75, 8, 4, 60, 113, 36, 66, 45, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.33", "10 -0.23", "11 -0.42", "12 0.42", "13 0.27", "14 0.11", "15 0.27", "16 0.5", "17 0.45", "18 0.66", "19 -0.14", "2 -0.19", "20 0.05", "21 -0.3", "22 -0.15", "23 -0.15", "24 0.4", "25 -0.15", "26 -0.15", "27 0.28", "28 0.19", "29 -0.14", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.14", "35 0.14", "4 -0.65", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "52 0.15", "53 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.85", "8 -0.81", "9 0.31" } }, { 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 { 92, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 cation", "5 9 10 11 20 21 rings", "6 19 22 23 25 26 28 rings", "6 29 30 31 32 33 34 rings", "7 1 7 8 12 13 14 15 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }