PC-Compound ::= { id { id cid 6418141 }, 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, 64 }, element { cl, s, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 35, 29, 32, 12, 19, 17, 30, 18, 31, 20, 25, 33, 12, 14, 20, 19, 29, 11, 16, 29, 13, 40, 17, 18, 15, 21, 16, 22, 19, 23, 24, 28, 26, 41, 27, 42, 25, 43, 25, 44, 27, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 34, 56, 57, 58, 59, 60, 35, 36, 37, 38, 61, 39, 62, 39, 63, 64 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 3, top 8, bottom 13, below 40, 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, 64 }, conformers { { x { { -70933, 10, -4 }, { -45495, 10, -4 }, { 2743, 10, -4 }, { 2444, 10, -4 }, { 32108, 10, -4 }, { 9476, 10, -4 }, { 44574, 10, -4 }, { 12551, 10, -4 }, { -19684, 10, -4 }, { -13874, 10, -4 }, { -26518, 10, -4 }, { 6971, 10, -4 }, { 17063, 10, -4 }, { 17524, 10, -4 }, { 9438, 10, -4 }, { -4174, 10, -4 }, { 14213, 10, -4 }, { 2915, 10, -3 }, { -7343, 10, -4 }, { 13234, 10, -4 }, { 30571, 10, -4 }, { 14699, 10, -4 }, { 23451, 10, -4 }, { 38388, 10, -4 }, { 35538, 10, -4 }, { 35594, 10, -4 }, { 27648, 10, -4 }, { 18283, 10, -4 }, { -28815, 10, -4 }, { 375, 10, -4 }, { 44688, 10, -4 }, { -52473, 10, -4 }, { 5675, 10, -3 }, { -48609, 10, -4 }, { -56398, 10, -4 }, { -36903, 10, -4 }, { -52484, 10, -4 }, { -32989, 10, -4 }, { -40779, 10, -4 }, { -186, 10, -3 }, { 37172, 10, -4 }, { 8745, 10, -4 }, { 21875, 10, -4 }, { 47763, 10, -4 }, { 45727, 10, -4 }, { 31531, 10, -4 }, { 29152, 10, -4 }, { 15, 10, -1 }, { 14066, 10, -4 }, { 7734, 10, -4 }, { -23, 10, -4 }, { -9429, 10, -4 }, { 45315, 10, -4 }, { 53057, 10, -4 }, { 4537, 10, -3 }, { -6334, 10, -3 }, { -49123, 10, -4 }, { 62621, 10, -4 }, { 54976, 10, -4 }, { 62727, 10, -4 }, { -30775, 10, -4 }, { -58442, 10, -4 }, { -2392, 10, -3 }, { -37735, 10, -4 } }, y { { 1272, 10, -3 }, { -15665, 10, -4 }, { -4351, 10, -4 }, { 28739, 10, -4 }, { -4254, 10, -4 }, { 6271, 10, -4 }, { 41737, 10, -4 }, { -8672, 10, -4 }, { -9904, 10, -4 }, { -35496, 10, -4 }, { -3221, 10, -3 }, { 111, 10, -3 }, { 12005, 10, -4 }, { -21285, 10, -4 }, { -29887, 10, -4 }, { -26162, 10, -4 }, { 25311, 10, -4 }, { 8692, 10, -4 }, { -13503, 10, -4 }, { -4754, 10, -4 }, { -25242, 10, -4 }, { -42345, 10, -4 }, { 35304, 10, -4 }, { 18685, 10, -4 }, { 31992, 10, -4 }, { -37585, 10, -4 }, { -46153, 10, -4 }, { -14867, 10, -4 }, { -19645, 10, -4 }, { 42573, 10, -4 }, { -6722, 10, -4 }, { -9716, 10, -4 }, { 37643, 10, -4 }, { 4528, 10, -4 }, { 15249, 10, -4 }, { 6884, 10, -4 }, { 28328, 10, -4 }, { 19963, 10, -4 }, { 30684, 10, -4 }, { 5559, 10, -4 }, { -18596, 10, -4 }, { -49226, 10, -4 }, { 45829, 10, -4 }, { 16174, 10, -4 }, { -40463, 10, -4 }, { -55781, 10, -4 }, { -14284, 10, -4 }, { -25025, 10, -4 }, { -12369, 10, -4 }, { 4641, 10, -3 }, { 48514, 10, -4 }, { 4349, 10, -3 }, { -17508, 10, -4 }, { -4143, 10, -4 }, { -1904, 10, -4 }, { -10985, 10, -4 }, { -16261, 10, -4 }, { 31094, 10, -4 }, { 33243, 10, -4 }, { 46677, 10, -4 }, { -1335, 10, -4 }, { 36794, 10, -4 }, { 21773, 10, -4 }, { 40866, 10, -4 } }, z { { -11179, 10, -4 }, { -16436, 10, -4 }, { -10636, 10, -4 }, { 7699, 10, -4 }, { -10496, 10, -4 }, { 2935, 10, -3 }, { -10376, 10, -4 }, { 11728, 10, -4 }, { -12816, 10, -4 }, { -388, 10, -3 }, { -7452, 10, -4 }, { 1984, 10, -4 }, { -1318, 10, -4 }, { 7015, 10, -4 }, { -776, 10, -4 }, { -4603, 10, -4 }, { 1747, 10, -4 }, { -744, 10, -3 }, { -8968, 10, -4 }, { 2523, 10, -3 }, { 10443, 10, -4 }, { -4674, 10, -4 }, { -1312, 10, -4 }, { -10499, 10, -4 }, { -7435, 10, -4 }, { 6369, 10, -4 }, { -1145, 10, -4 }, { 3529, 10, -3 }, { -11731, 10, -4 }, { 10468, 10, -4 }, { -16742, 10, -4 }, { -761, 10, -4 }, { -16586, 10, -4 }, { 2128, 10, -4 }, { -2222, 10, -4 }, { 9339, 10, -4 }, { 639, 10, -4 }, { 12202, 10, -4 }, { 7851, 10, -4 }, { 6757, 10, -4 }, { 15954, 10, -4 }, { -10647, 10, -4 }, { 792, 10, -4 }, { -15221, 10, -4 }, { 9006, 10, -4 }, { -4333, 10, -4 }, { 36144, 10, -4 }, { 32994, 10, -4 }, { 4509, 10, -3 }, { 17617, 10, -4 }, { 1275, 10, -4 }, { 15254, 10, -4 }, { -18533, 10, -4 }, { -10162, 10, -4 }, { -26556, 10, -4 }, { -1015, 10, -4 }, { 7385, 10, -4 }, { -10055, 10, -4 }, { -26461, 10, -4 }, { -18188, 10, -4 }, { 1294, 10, -3 }, { -2678, 10, -4 }, { 17889, 10, -4 }, { 10095, 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 "0061EEDD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1729787, 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 { 55861, 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 { "10190108 129 17977401743706513211", "10483366 6 18339935796944693990", "10675989 125 18409733976107576668", "10940486 97 18201423745166470207", "1100329 8 18412269406886873052", "11093857 51 18129935685461234055", "11136131 41 18334007290234381752", "11578080 2 15983414307603949888", "12166972 35 18056751032471281891", "14117953 113 17621880890778384877", "144659 178 18124876755220795355", "14675019 173 18119805807641484810", "14790565 3 18265337381478860228", "15001296 14 18408887309072484733", "15082195 135 18340474592186340245", "15351339 4 18269270334265388241", "15664445 248 18269847441196480470", "16991981 162 16745689325319655605", "17627616 140 18411703192579101565", "20764821 26 17330842318795043661", "21796203 349 17618828718711665795", "4058900 60 18189623915868703372", "469060 322 17548426903344227738", "5776283 40 17980491383522160276", "59444896 2 18042946844415788624" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75905, 10, -2 }, { 1181, 10, -2 }, { 665, 10, -2 }, { 2, 10, 0 }, { 1651, 10, -2 }, { 62, 10, -2 }, { -164, 10, -2 }, { 729, 10, -2 }, { 455, 10, -2 }, { -709, 10, -2 }, { 93, 10, -2 }, { -129, 10, -2 }, { -15, 10, -2 }, { -361, 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 { 1639974, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4185, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 89, 115, 42, 26, 137, 123, 184, 87, 197, 170, 178, 19, 196, 39, 85, 162, 149, 66, 27, 18, 83, 75, 52, 108, 169, 36, 102, 187, 201, 40, 125, 173, 23, 70, 138, 25, 15, 155, 60, 186, 44, 151, 193, 136, 16, 72, 99, 198, 61, 7, 160, 188, 163, 118, 128, 167, 24, 62, 47, 152, 168, 37, 166, 124, 93, 86, 51, 116, 144, 194, 156, 14, 183, 90, 110, 200, 171, 82, 179, 100, 147, 189, 96, 91, 165, 17, 164, 190, 119, 48, 174, 133, 22, 161, 153, 98, 88, 95, 68, 56, 76, 58, 142, 77, 33, 129, 92, 185, 32, 63, 192, 6, 140, 80, 59, 73, 53, 176, 122, 107, 131, 64, 55, 20, 121, 135, 180, 175, 120, 177, 45, 67, 114, 84, 158, 111, 34, 12, 49, 28, 97, 143, 134, 112, 191, 3, 139, 109, 81, 78, 50, 113, 181, 195, 69, 130, 94, 127, 2, 157, 182, 172, 13, 74, 30, 79, 146, 4, 105, 35, 11, 141, 132, 43, 117, 103, 46, 8, 106, 65, 104, 41, 31, 10, 101, 29, 150, 5, 57, 38, 145, 159, 54, 126, 21, 154, 148, 199, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "48", "1 -0.18", "10 -0.31", "11 -0.31", "12 0.72", "13 -0.14", "14 0.12", "16 0.31", "17 0.08", "18 0.08", "19 0.39", "2 -0.33", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.06", "29 0.72", "3 -0.36", "30 0.28", "31 0.28", "32 0.37", "33 0.28", "34 -0.14", "35 0.18", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.57", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.36", "8 -0.48", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 86, 10, -1 } }, { 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 9 11 29 cation", "6 13 17 18 23 24 25 rings", "6 14 15 21 22 26 27 rings", "6 34 35 36 37 38 39 rings", "6 9 10 11 16 19 29 rings", "7 3 8 12 14 15 16 19 rings" } } }, count { heavy-atom 39, 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 } }