PC-Compounds ::= { { id { id cid 60158806 }, 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 }, 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, 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, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 3, 4, 7, 14, 28, 18, 27, 18, 12, 16, 13, 15, 17, 11, 21, 26, 11, 20, 13, 18, 35, 36, 37, 15, 38, 39, 40, 41, 19, 42, 43, 20, 44, 45, 22, 23, 21, 46, 24, 47, 25, 48, 28, 49, 28, 50, 29, 51, 52, 53, 54, 55, 30, 31, 32, 56, 33, 57, 34, 58, 34, 59, 60 }, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 13, bottom 18, below 35, 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 }, conformers { { x { { -31239, 10, -4 }, { -44073, 10, -4 }, { -32295, 10, -4 }, { -43268, 10, -4 }, { -4908, 10, -4 }, { -27095, 10, -4 }, { -22209, 10, -4 }, { 1724, 10, -4 }, { 40454, 10, -4 }, { 34408, 10, -4 }, { 43264, 10, -4 }, { -10071, 10, -4 }, { -2622, 10, -4 }, { -20478, 10, -4 }, { -7899, 10, -4 }, { -21465, 10, -4 }, { 14824, 10, -4 }, { -15279, 10, -4 }, { -27497, 10, -4 }, { 26061, 10, -4 }, { 29751, 10, -4 }, { -41042, 10, -4 }, { -19552, 10, -4 }, { -46641, 10, -4 }, { -2515, 10, -3 }, { 48334, 10, -4 }, { -8489, 10, -4 }, { -38695, 10, -4 }, { 44969, 10, -4 }, { 49775, 10, -4 }, { 37052, 10, -4 }, { 46664, 10, -4 }, { 33939, 10, -4 }, { 38746, 10, -4 }, { -2986, 10, -4 }, { -8231, 10, -4 }, { 6155, 10, -4 }, { -18107, 10, -4 }, { -26523, 10, -4 }, { -3196, 10, -4 }, { -10481, 10, -4 }, { -11115, 10, -4 }, { -26677, 10, -4 }, { 1508, 10, -3 }, { 17035, 10, -4 }, { 25862, 10, -4 }, { -47348, 10, -4 }, { -8979, 10, -4 }, { -57186, 10, -4 }, { -18965, 10, -4 }, { 58906, 10, -4 }, { 46915, 10, -4 }, { 651, 10, -4 }, { -13157, 10, -4 }, { -15206, 10, -4 }, { 55999, 10, -4 }, { 33222, 10, -4 }, { 50414, 10, -4 }, { 27766, 10, -4 }, { 36322, 10, -4 } }, y { { 24527, 10, -4 }, { -49278, 10, -4 }, { 32108, 10, -4 }, { 21252, 10, -4 }, { 37, 10, -2 }, { 3035, 10, -4 }, { 10245, 10, -4 }, { 29065, 10, -4 }, { 10073, 10, -4 }, { 24507, 10, -4 }, { 14941, 10, -4 }, { 9998, 10, -4 }, { 23216, 10, -4 }, { 33253, 10, -4 }, { 39088, 10, -4 }, { 402, 10, -4 }, { 35483, 10, -4 }, { 5201, 10, -4 }, { -12855, 10, -4 }, { 25505, 10, -4 }, { 16368, 10, -4 }, { -15248, 10, -4 }, { -22767, 10, -4 }, { -2755, 10, -3 }, { -35071, 10, -4 }, { -572, 10, -4 }, { -87, 10, -3 }, { -37463, 10, -4 }, { -14155, 10, -4 }, { -17889, 10, -4 }, { -22981, 10, -4 }, { -30451, 10, -4 }, { -35542, 10, -4 }, { -39277, 10, -4 }, { 2453, 10, -4 }, { 30422, 10, -4 }, { 20969, 10, -4 }, { 26643, 10, -4 }, { 41458, 10, -4 }, { 44959, 10, -4 }, { 46279, 10, -4 }, { -891, 10, -4 }, { 4224, 10, -4 }, { 41838, 10, -4 }, { 42077, 10, -4 }, { 13912, 10, -4 }, { -7618, 10, -4 }, { -21064, 10, -4 }, { -29417, 10, -4 }, { -42792, 10, -4 }, { 1763, 10, -4 }, { -404, 10, -4 }, { -1653, 10, -4 }, { -10748, 10, -4 }, { 6306, 10, -4 }, { -11138, 10, -4 }, { -20188, 10, -4 }, { -33364, 10, -4 }, { -42412, 10, -4 }, { -49058, 10, -4 } }, z { { -4783, 10, -4 }, { 512, 10, -4 }, { 7531, 10, -4 }, { -12227, 10, -4 }, { 28271, 10, -4 }, { 2187, 10, -3 }, { -2241, 10, -4 }, { -4744, 10, -4 }, { -6733, 10, -4 }, { 8027, 10, -4 }, { 5463, 10, -4 }, { 6361, 10, -4 }, { 806, 10, -3 }, { -15948, 10, -4 }, { -9667, 10, -4 }, { -13377, 10, -4 }, { -3027, 10, -4 }, { 19548, 10, -4 }, { -9671, 10, -4 }, { -2756, 10, -4 }, { -12305, 10, -4 }, { -11992, 10, -4 }, { -3908, 10, -4 }, { -8552, 10, -4 }, { -469, 10, -4 }, { -12406, 10, -4 }, { 41352, 10, -4 }, { -279, 10, -3 }, { -6773, 10, -4 }, { 5778, 10, -4 }, { -14118, 10, -4 }, { 10985, 10, -4 }, { -8913, 10, -4 }, { 3638, 10, -4 }, { 2727, 10, -4 }, { 14146, 10, -4 }, { 14279, 10, -4 }, { -24343, 10, -4 }, { -19998, 10, -4 }, { -17669, 10, -4 }, { -1784, 10, -4 }, { -16791, 10, -4 }, { -2224, 10, -3 }, { 5924, 10, -4 }, { -11533, 10, -4 }, { -22087, 10, -4 }, { -16472, 10, -4 }, { -2072, 10, -4 }, { -10357, 10, -4 }, { 4011, 10, -4 }, { -10637, 10, -4 }, { -2328, 10, -3 }, { 47299, 10, -4 }, { 40763, 10, -4 }, { 46159, 10, -4 }, { 1159, 10, -3 }, { -23897, 10, -4 }, { 20752, 10, -4 }, { -14628, 10, -4 }, { 7691, 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 "0395F35600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 76066, 10, -3 } }, { 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 { "10254770 206 17613138690689530002", "10928967 22 18193861270484314126", "11285246 1 17894909633221116585", "13165053 137 16461074671786491579", "1361 2 17690841155579578253", "14068700 686 18269268144359938684", "15219648 89 17339889461504478163", "15320467 1 18049999992021657214", "17909252 39 18121773095909941449", "19958102 18 18263909000158358077", "20764821 26 18335990753334318006", "20775530 9 18200592613407097166", "21703447 108 18270109257701311548", "3383291 50 17978224955011902286", "345986 75 17345207785745267339", "354706 35 17463700036678552812", "4394409 98 17322925881754707678", "44344687 77 18115315613219293979", "463206 1 18338797793624513500", "469060 322 18193286401474231560", "5309563 4 18194686092740641430", "70251023 43 18119248617555601745" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6479, 10, -1 }, { 1086, 10, -2 }, { 672, 10, -2 }, { 221, 10, -2 }, { 86, 10, -1 }, { 291, 10, -2 }, { -288, 10, -2 }, { 875, 10, -2 }, { 269, 10, -2 }, { -288, 10, -2 }, { 156, 10, -2 }, { -88, 10, -2 }, { -26, 10, -2 }, { -46, 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 { 1365019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3666, 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, 12, 33, 43, 80, 19, 57, 29, 51, 17, 96, 60, 47, 40, 39, 91, 88, 63, 8, 89, 62, 28, 37, 65, 64, 94, 27, 90, 61, 49, 79, 5, 42, 21, 6, 18, 67, 56, 86, 82, 45, 11, 71, 58, 24, 92, 30, 85, 78, 48, 73, 25, 93, 10, 9, 68, 75, 23, 95, 46, 50, 76, 14, 20, 41, 35, 16, 81, 34, 36, 38, 3, 87, 44, 69, 83, 15, 31, 53, 22, 26, 84, 32, 70, 66, 59, 7, 52, 72, 13, 54, 74, 2, 55, 4, 77 } } } } }, 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 -0.15", "25 -0.15", "26 0.4", "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 -0.15", "4 -0.65", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "56 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 24 25 28 rings", "6 29 30 31 32 33 34 rings", "7 1 7 8 12 13 14 15 rings" } } }, count { heavy-atom 34, 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 } } }