PC-Compounds ::= { { id { id cid 11226829 }, 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, 65, 66, 67 }, element { cl, f, f, f, f, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 20, 21, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 39 }, aid2 { 31, 34, 38, 38, 38, 14, 48, 16, 50, 23, 12, 15, 17, 17, 22, 21, 23, 28, 13, 16, 40, 14, 41, 42, 15, 43, 44, 45, 46, 47, 18, 19, 49, 21, 25, 23, 24, 26, 27, 22, 51, 29, 30, 31, 32, 52, 53, 54, 55, 56, 57, 58, 59, 60, 33, 61, 34, 62, 36, 37, 63, 35, 38, 35, 64, 39, 65, 39, 66, 67 }, order { single, single, single, single, 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, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 16, below 40, parity any, type tetrahedral }, tetrahedral { center 14, above 6, top 13, bottom 15, below 43, 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, 65, 66, 67 }, conformers { { x { { 95, 10, -4 }, { -58527, 10, -4 }, { -37495, 10, -4 }, { -58403, 10, -4 }, { -43279, 10, -4 }, { 71716, 10, -4 }, { 54834, 10, -4 }, { -2627, 10, -4 }, { 49643, 10, -4 }, { 33754, 10, -4 }, { -3146, 10, -4 }, { 61271, 10, -4 }, { 73002, 10, -4 }, { 6875, 10, -3 }, { 53614, 10, -4 }, { 63001, 10, -4 }, { 36519, 10, -4 }, { 26972, 10, -4 }, { 13735, 10, -4 }, { -23499, 10, -4 }, { 10495, 10, -4 }, { 20779, 10, -4 }, { -8859, 10, -4 }, { -33717, 10, -4 }, { 356, 10, -3 }, { -27381, 10, -4 }, { -23765, 10, -4 }, { -10237, 10, -4 }, { -35094, 10, -4 }, { -41633, 10, -4 }, { -3191, 10, -4 }, { 577, 10, -4 }, { -44387, 10, -4 }, { -50924, 10, -4 }, { -52303, 10, -4 }, { -12924, 10, -4 }, { -9156, 10, -4 }, { -45865, 10, -4 }, { -15905, 10, -4 }, { 60359, 10, -4 }, { 82532, 10, -4 }, { 7394, 10, -3 }, { 73759, 10, -4 }, { 48612, 10, -4 }, { 51375, 10, -4 }, { 6017, 10, -3 }, { 73342, 10, -4 }, { 6855, 10, -3 }, { 29301, 10, -4 }, { 56134, 10, -4 }, { 18948, 10, -4 }, { -26025, 10, -4 }, { -37846, 10, -4 }, { -21183, 10, -4 }, { -15319, 10, -4 }, { -23505, 10, -4 }, { -32909, 10, -4 }, { -15062, 10, -4 }, { -3052, 10, -4 }, { -17532, 10, -4 }, { -28818, 10, -4 }, { -41006, 10, -4 }, { 5836, 10, -4 }, { -59566, 10, -4 }, { -18253, 10, -4 }, { -11453, 10, -4 }, { -23478, 10, -4 } }, y { { -15631, 10, -4 }, { 4789, 10, -4 }, { -13557, 10, -4 }, { -15818, 10, -4 }, { -27619, 10, -4 }, { -17639, 10, -4 }, { 24572, 10, -4 }, { 24148, 10, -4 }, { -2179, 10, -4 }, { 15144, 10, -4 }, { 14332, 10, -4 }, { 6776, 10, -4 }, { -2462, 10, -4 }, { -16176, 10, -4 }, { -16305, 10, -4 }, { 13026, 10, -4 }, { 1919, 10, -4 }, { -7937, 10, -4 }, { -3965, 10, -4 }, { 26944, 10, -4 }, { 955, 10, -3 }, { 18624, 10, -4 }, { 2169, 10, -3 }, { 15664, 10, -4 }, { -14098, 10, -4 }, { 33772, 10, -4 }, { 38214, 10, -4 }, { 11238, 10, -4 }, { 5735, 10, -4 }, { 15346, 10, -4 }, { -19982, 10, -4 }, { -17919, 10, -4 }, { -4514, 10, -4 }, { 5096, 10, -4 }, { -4835, 10, -4 }, { -29684, 10, -4 }, { -27624, 10, -4 }, { -15132, 10, -4 }, { -33506, 10, -4 }, { 14611, 10, -4 }, { 91, 10, -3 }, { -2785, 10, -4 }, { -24284, 10, -4 }, { -22128, 10, -4 }, { -20501, 10, -4 }, { 6177, 10, -4 }, { 16259, 10, -4 }, { -26409, 10, -4 }, { -18525, 10, -4 }, { 28403, 10, -4 }, { 29321, 10, -4 }, { 27259, 10, -4 }, { 3707, 10, -3 }, { 42646, 10, -4 }, { 45057, 10, -4 }, { 35293, 10, -4 }, { 44204, 10, -4 }, { 19876, 10, -4 }, { 8056, 10, -4 }, { 3323, 10, -4 }, { 5803, 10, -4 }, { 22864, 10, -4 }, { -13599, 10, -4 }, { -12779, 10, -4 }, { -34389, 10, -4 }, { -30626, 10, -4 }, { -41066, 10, -4 } }, z { { 18601, 10, -4 }, { -24552, 10, -4 }, { 28701, 10, -4 }, { 23395, 10, -4 }, { 13156, 10, -4 }, { 13977, 10, -4 }, { 13457, 10, -4 }, { 13426, 10, -4 }, { -1518, 10, -4 }, { -2553, 10, -4 }, { -7579, 10, -4 }, { -1179, 10, -4 }, { -4889, 10, -4 }, { 151, 10, -4 }, { -1884, 10, -4 }, { 12654, 10, -4 }, { -3031, 10, -4 }, { -4953, 10, -4 }, { -6483, 10, -4 }, { 1697, 10, -4 }, { -605, 10, -3 }, { -408, 10, -3 }, { 3001, 10, -4 }, { -264, 10, -4 }, { -8509, 10, -4 }, { 15123, 10, -4 }, { -8905, 10, -4 }, { -20065, 10, -4 }, { 9433, 10, -4 }, { -11745, 10, -4 }, { 2188, 10, -4 }, { -21588, 10, -4 }, { 7652, 10, -4 }, { -13529, 10, -4 }, { -383, 10, -3 }, { -198, 10, -4 }, { -23972, 10, -4 }, { 18021, 10, -4 }, { -13278, 10, -4 }, { -881, 10, -3 }, { -701, 10, -4 }, { -15816, 10, -4 }, { -5224, 10, -4 }, { 5933, 10, -4 }, { -11765, 10, -4 }, { 20711, 10, -4 }, { 1421, 10, -3 }, { 16739, 10, -4 }, { -5334, 10, -4 }, { 223, 10, -2 }, { -3746, 10, -4 }, { 23831, 10, -4 }, { 15068, 10, -4 }, { 16936, 10, -4 }, { -7394, 10, -4 }, { -19359, 10, -4 }, { -7849, 10, -4 }, { -24369, 10, -4 }, { -27679, 10, -4 }, { -18326, 10, -4 }, { 18299, 10, -4 }, { -19527, 10, -4 }, { -30071, 10, -4 }, { -5311, 10, -4 }, { 8023, 10, -4 }, { -34153, 10, -4 }, { -15132, 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 "00AB4ECD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1536553, 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 { 55821, 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 { "11007060 377 17917981798156199324", "11488393 25 17415571904064202518", "11578080 2 17130126836195071834", "11828532 37 17172386617576343547", "12128747 34 18260555485393704002", "12156800 1 10103735454767891035", "12422481 6 18342469157080482354", "131258 38 17249497634973113747", "13782708 43 18341335479673324686", "13811026 1 18335421270772737919", "15183329 4 18060698386531294422", "16067689 68 16226868048083458920", "21796203 349 18053415298412226809", "23559900 14 18260263083709156981", "23569914 152 8282883291786144984", "23569943 247 16914827912655155926", "3383291 50 18272644615867708094", "392239 28 18271255988220340129", "4258327 124 18114189678963106572", "4403749 210 18340480085049150148", "5171179 24 17627532444210144615", "57527295 17 18196064692435315501", "57527358 35 16588886709904810581", "6009941 240 17530680996114777135", "9896288 288 17843973550152865641" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74283, 10, -2 }, { 1573, 10, -2 }, { 396, 10, -2 }, { 207, 10, -2 }, { 2372, 10, -2 }, { 58, 10, -2 }, { 35, 10, -2 }, { -109, 10, -2 }, { 404, 10, -2 }, { -266, 10, -2 }, { 0, 10, 0 }, { -279, 10, -2 }, { -9, 10, -1 }, { 154, 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 { 1604338, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4125, 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, 59, 137, 177, 97, 170, 44, 67, 175, 173, 160, 189, 187, 80, 92, 103, 144, 131, 61, 176, 54, 18, 191, 168, 66, 35, 167, 127, 153, 89, 139, 146, 156, 55, 123, 152, 178, 53, 25, 111, 151, 128, 7, 98, 57, 40, 102, 27, 72, 107, 38, 108, 143, 101, 88, 94, 145, 180, 141, 162, 135, 174, 79, 114, 125, 157, 16, 161, 136, 76, 130, 149, 104, 158, 115, 185, 154, 129, 23, 134, 91, 82, 183, 85, 118, 124, 46, 121, 12, 148, 190, 165, 87, 138, 166, 19, 47, 78, 3, 105, 81, 188, 109, 58, 122, 100, 96, 120, 15, 159, 83, 22, 113, 186, 110, 60, 132, 126, 63, 20, 14, 52, 86, 181, 99, 133, 140, 95, 50, 9, 13, 147, 49, 116, 4, 5, 106, 179, 26, 29, 172, 119, 65, 75, 48, 112, 24, 182, 21, 93, 37, 34, 142, 77, 68, 30, 171, 184, 32, 11, 163, 56, 73, 8, 33, 169, 90, 155, 70, 51, 17, 117, 71, 41, 69, 6, 31, 150, 84, 39, 164, 28, 42, 74, 64, 62, 2, 45, 10, 43, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.18", "10 -0.62", "11 -0.48", "12 0.37", "14 0.28", "15 0.37", "16 0.28", "17 0.41", "18 -0.15", "2 -0.19", "20 0.2", "21 0.12", "22 0.16", "23 0.57", "24 -0.14", "28 0.3", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.18", "32 -0.15", "33 -0.14", "34 0.19", "35 -0.15", "36 -0.15", "37 -0.15", "38 1.16", "39 -0.15", "4 -0.34", "48 0.4", "49 0.15", "5 -0.34", "50 0.4", "51 0.15", "6 -0.68", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.68", "8 -0.57", "9 -0.84" } }, { 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 { 9, 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 { "11", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "3 20 26 27 hydrophobe", "3 9 10 17 cation", "5 9 12 13 14 15 rings", "6 10 17 18 19 21 22 rings", "6 24 29 30 33 34 35 rings", "6 25 31 32 36 37 39 rings" } } }, count { heavy-atom 39, 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 1 } } }