PC-Compounds ::= { { id { id cid 5766800 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 12, 13, 18, 31, 11, 12, 17, 8, 11, 36, 10, 17, 39, 9, 32, 33, 12, 34, 35, 11, 15, 14, 37, 38, 19, 20, 18, 40, 17, 23, 24, 25, 21, 41, 22, 42, 26, 43, 26, 44, 27, 45, 28, 46, 29, 47, 48, 30, 49, 30, 50, 31, 51, 52, 53 }, order { single, single, single, single, double, double, 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, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 10, ltop 7, lbottom 11, right 15, rtop 40, rbottom 18, parity opposite, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -17966, 10, -4 }, { 5145, 10, -3 }, { 25167, 10, -4 }, { -2839, 10, -4 }, { -506, 10, -4 }, { 2067, 10, -3 }, { 15622, 10, -4 }, { 17999, 10, -4 }, { 329, 10, -3 }, { 26272, 10, -4 }, { 24083, 10, -4 }, { -5842, 10, -4 }, { -27801, 10, -4 }, { -4046, 10, -3 }, { 38733, 10, -4 }, { -7509, 10, -4 }, { 2822, 10, -4 }, { 50465, 10, -4 }, { -42482, 10, -4 }, { -50059, 10, -4 }, { -54251, 10, -4 }, { -61828, 10, -4 }, { -1848, 10, -3 }, { -5789, 10, -4 }, { 60802, 10, -4 }, { -63923, 10, -4 }, { -28175, 10, -4 }, { -15483, 10, -4 }, { 69416, 10, -4 }, { -26676, 10, -4 }, { 63281, 10, -4 }, { 21161, 10, -4 }, { 24139, 10, -4 }, { 1708, 10, -4 }, { 391, 10, -4 }, { 19895, 10, -4 }, { -24093, 10, -4 }, { -29662, 10, -4 }, { 17647, 10, -4 }, { 40466, 10, -4 }, { -35032, 10, -4 }, { -48521, 10, -4 }, { -55886, 10, -4 }, { -69359, 10, -4 }, { -19773, 10, -4 }, { 2557, 10, -4 }, { 62312, 10, -4 }, { -73088, 10, -4 }, { -36894, 10, -4 }, { -14369, 10, -4 }, { 78908, 10, -4 }, { -34236, 10, -4 }, { 65888, 10, -4 } }, y { { 23048, 10, -4 }, { 4885, 10, -4 }, { 5417, 10, -4 }, { 29054, 10, -4 }, { -4249, 10, -4 }, { 14076, 10, -4 }, { -1784, 10, -3 }, { 27575, 10, -4 }, { 298, 10, -2 }, { -9377, 10, -4 }, { 3951, 10, -4 }, { 27343, 10, -4 }, { 20406, 10, -4 }, { 15811, 10, -4 }, { -12263, 10, -4 }, { -25106, 10, -4 }, { -14733, 10, -4 }, { -3495, 10, -4 }, { 2254, 10, -4 }, { 25151, 10, -4 }, { -2019, 10, -4 }, { 2088, 10, -3 }, { -25769, 10, -4 }, { -33735, 10, -4 }, { -3063, 10, -4 }, { 7295, 10, -4 }, { -35508, 10, -4 }, { -43473, 10, -4 }, { 6754, 10, -4 }, { -44359, 10, -4 }, { 11286, 10, -4 }, { 34147, 10, -4 }, { 29904, 10, -4 }, { 40113, 10, -4 }, { 23106, 10, -4 }, { 11938, 10, -4 }, { 12685, 10, -4 }, { 29503, 10, -4 }, { -26906, 10, -4 }, { -21704, 10, -4 }, { -5067, 10, -4 }, { 35758, 10, -4 }, { -12597, 10, -4 }, { 28131, 10, -4 }, { -18976, 10, -4 }, { -33156, 10, -4 }, { -8835, 10, -4 }, { 3968, 10, -4 }, { -36192, 10, -4 }, { -50311, 10, -4 }, { 1011, 10, -3 }, { -51926, 10, -4 }, { 18639, 10, -4 } }, z { { -1463, 10, -4 }, { 8014, 10, -4 }, { 19281, 10, -4 }, { -1781, 10, -3 }, { 9056, 10, -4 }, { -1735, 10, -4 }, { -742, 10, -4 }, { 2459, 10, -4 }, { 5744, 10, -4 }, { 621, 10, -4 }, { 7125, 10, -4 }, { -6076, 10, -4 }, { -11519, 10, -4 }, { -4901, 10, -4 }, { -353, 10, -3 }, { 1029, 10, -4 }, { 3585, 10, -4 }, { -2263, 10, -4 }, { -2567, 10, -4 }, { -1165, 10, -4 }, { 3581, 10, -4 }, { 4984, 10, -4 }, { 936, 10, -3 }, { -959, 10, -3 }, { -10814, 10, -4 }, { 7357, 10, -4 }, { 6961, 10, -4 }, { -1199, 10, -3 }, { -5362, 10, -4 }, { -3713, 10, -4 }, { 6085, 10, -4 }, { -5712, 10, -4 }, { 11226, 10, -4 }, { 9075, 10, -4 }, { 13928, 10, -4 }, { -11639, 10, -4 }, { -18377, 10, -4 }, { -17364, 10, -4 }, { -4845, 10, -4 }, { -8666, 10, -4 }, { -5529, 10, -4 }, { -2947, 10, -4 }, { 5417, 10, -4 }, { 7929, 10, -4 }, { 17732, 10, -4 }, { -16497, 10, -4 }, { -19825, 10, -4 }, { 12142, 10, -4 }, { 13401, 10, -4 }, { -20355, 10, -4 }, { -9284, 10, -4 }, { -5595, 10, -4 }, { 13557, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0057FE9000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 768263, 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 { 45677, 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 { "10815517 723 18338228371223949487", "10864689 126 18267584598309479860", "1100329 8 18410012177839068437", "11578080 2 17702087283090143528", "12058002 1 17415875489606359424", "13402501 40 18409731725275369441", "14674994 50 18271249416767337947", "14765038 42 18199199407974367105", "14790565 3 18267868285157567360", "15297060 5 18130794438871653699", "15444296 7 18041010573910046404", "19319366 153 17676765383973082090", "21033648 29 17845641677302147098", "21133410 90 17489030495612545403", "21344244 181 18058740078786103926", "21792938 79 15070048878046396598", "5171179 24 17983853668799527440", "5486654 2 18410576141457655724", "552612 73 18056473087778763128", "57527585 103 16736917361987854715", "653340 110 17693366055511392601" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59866, 10, -2 }, { 147, 10, -1 }, { 535, 10, -2 }, { 114, 10, -2 }, { 872, 10, -2 }, { 48, 10, -1 }, { 4, 10, -2 }, { -742, 10, -2 }, { -63, 10, -2 }, { -62, 10, -1 }, { 12, 10, -1 }, { 19, 10, -2 }, { -6, 10, -2 }, { 56, 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 { 1286997, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3281, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 90, 54, 55, 107, 60, 17, 13, 53, 9, 34, 85, 15, 101, 44, 8, 134, 68, 74, 120, 40, 83, 72, 47, 2, 94, 49, 24, 32, 92, 66, 99, 127, 57, 51, 30, 132, 86, 123, 22, 71, 35, 141, 91, 130, 27, 42, 6, 3, 131, 61, 115, 103, 129, 88, 84, 59, 18, 7, 52, 64, 19, 75, 110, 69, 80, 143, 144, 102, 31, 96, 29, 25, 108, 45, 58, 139, 20, 133, 76, 65, 26, 95, 114, 67, 126, 147, 23, 37, 111, 97, 16, 122, 82, 50, 10, 56, 36, 89, 125, 73, 105, 113, 121, 137, 41, 146, 119, 28, 109, 43, 4, 140, 117, 70, 93, 14, 145, 136, 142, 48, 106, 63, 78, 81, 39, 5, 62, 46, 79, 112, 38, 98, 148, 128, 33, 100, 21, 124, 104, 138, 77, 116, 11, 135, 87, 12, 118 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.43", "10 0.12", "11 0.62", "12 0.66", "13 0.42", "14 -0.14", "15 -0.11", "16 0.09", "17 0.54", "18 0.09", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.01", "36 0.37", "39 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.73", "7 -0.54", "8 0.3", "9 0.06" } }, { 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 { 12, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 2 18 25 29 31 rings", "6 14 19 20 21 22 26 rings", "6 16 23 24 27 28 30 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }