PC-Compounds ::= { { id { id cid 22518156 }, 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 }, element { s, s, 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, 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, 2, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 20, 20, 20, 21, 21, 21, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 3, 4, 7, 18, 18, 22, 24, 27, 23, 11, 12, 9, 18, 22, 22, 23, 42, 13, 14, 17, 28, 29, 15, 20, 19, 30, 16, 31, 19, 21, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 24, 25, 26, 43, 27, 44, 45 }, order { double, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, 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 }, conformers { { x { { -17574, 10, -4 }, { 11644, 10, -4 }, { -14117, 10, -4 }, { -244, 10, -2 }, { 58791, 10, -4 }, { 40886, 10, -4 }, { -26119, 10, -4 }, { 797, 10, -4 }, { 13985, 10, -4 }, { 33905, 10, -4 }, { -34429, 10, -4 }, { -18799, 10, -4 }, { -48125, 10, -4 }, { -2867, 10, -3 }, { -56063, 10, -4 }, { -50305, 10, -4 }, { -28724, 10, -4 }, { -1746, 10, -4 }, { -36608, 10, -4 }, { -5454, 10, -3 }, { -58786, 10, -4 }, { 20742, 10, -4 }, { 43384, 10, -4 }, { 56786, 10, -4 }, { 68314, 10, -4 }, { 78029, 10, -4 }, { 71742, 10, -4 }, { -12996, 10, -4 }, { -11878, 10, -4 }, { -18023, 10, -4 }, { -66748, 10, -4 }, { -35853, 10, -4 }, { -34402, 10, -4 }, { -23449, 10, -4 }, { -32003, 10, -4 }, { -65323, 10, -4 }, { -50268, 10, -4 }, { -53178, 10, -4 }, { -52964, 10, -4 }, { -63071, 10, -4 }, { -66946, 10, -4 }, { 37005, 10, -4 }, { 69608, 10, -4 }, { 88322, 10, -4 }, { 74924, 10, -4 } }, y { { 16555, 10, -4 }, { 16029, 10, -4 }, { 30648, 10, -4 }, { 10654, 10, -4 }, { 6491, 10, -4 }, { -19165, 10, -4 }, { 1269, 10, -3 }, { -414, 10, -3 }, { -7725, 10, -4 }, { 2012, 10, -4 }, { 1064, 10, -4 }, { 15244, 10, -4 }, { 2153, 10, -4 }, { -11486, 10, -4 }, { -9309, 10, -4 }, { -21859, 10, -4 }, { 17151, 10, -4 }, { 8003, 10, -4 }, { -22948, 10, -4 }, { 15478, 10, -4 }, { -34116, 10, -4 }, { 189, 10, -3 }, { -8338, 10, -4 }, { -5514, 10, -4 }, { -13012, 10, -4 }, { -5107, 10, -4 }, { 6659, 10, -4 }, { 24485, 10, -4 }, { 7091, 10, -4 }, { -12585, 10, -4 }, { -8515, 10, -4 }, { 25138, 10, -4 }, { 8031, 10, -4 }, { 199, 10, -2 }, { -32666, 10, -4 }, { 14579, 10, -4 }, { 20446, 10, -4 }, { 21858, 10, -4 }, { -42858, 10, -4 }, { -36102, 10, -4 }, { -32977, 10, -4 }, { 10571, 10, -4 }, { -22938, 10, -4 }, { -7665, 10, -4 }, { 1566, 10, -3 } }, z { { -10435, 10, -4 }, { -25, 10, -2 }, { -10586, 10, -4 }, { -21798, 10, -4 }, { 7592, 10, -4 }, { -9143, 10, -4 }, { 421, 10, -3 }, { -13997, 10, -4 }, { -11815, 10, -4 }, { -2181, 10, -4 }, { 3739, 10, -4 }, { 16984, 10, -4 }, { 1329, 10, -4 }, { 5714, 10, -4 }, { 896, 10, -4 }, { 2872, 10, -4 }, { 28275, 10, -4 }, { -961, 10, -3 }, { 5281, 10, -4 }, { -805, 10, -4 }, { 2397, 10, -4 }, { -5894, 10, -4 }, { -3896, 10, -4 }, { 1551, 10, -4 }, { 176, 10, -3 }, { 8353, 10, -4 }, { 11703, 10, -4 }, { 16044, 10, -4 }, { 19303, 10, -4 }, { 7573, 10, -4 }, { -96, 10, -3 }, { 25979, 10, -4 }, { 30367, 10, -4 }, { 37467, 10, -4 }, { 6845, 10, -4 }, { -2518, 10, -4 }, { -9574, 10, -4 }, { 7983, 10, -4 }, { -71, 10, -3 }, { 12271, 10, -4 }, { -482, 10, -3 }, { 2354, 10, -4 }, { -2315, 10, -4 }, { 10406, 10, -4 }, { 16756, 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 "0157998C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 550289, 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 { 45693, 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 { "10 15 17989484148060751570", "11315181 36 18412547612950405305", "12596602 18 18341891888164811762", "12788726 201 13984922040268032503", "14068700 675 17894348899386840180", "14251752 14 7781521408426045552", "14394314 77 18187082815342328489", "15183329 4 12829482645501437966", "15188451 53 18335136531103989102", "16114785 44 18051128091142159589", "17492 89 17828491593943340563", "17780758 139 18272651247006341425", "17857418 61 17894349973624210946", "19303781 99 18046059634838578799", "20028762 73 18333732442461657170", "20621476 91 18334007311667091194", "21315759 148 17703803479033625766", "21623969 137 18131633374939218926", "22061861 79 12396300340462308722", "22956985 138 17554317400173341849", "23522609 53 17751953309180237524", "23559900 14 18341044190396104257", "3383291 50 18041285473403330923", "392239 28 17631741576927014347", "397830 11 18339070593004909976", "4015057 19 16805896207050465485", "504579 68 13623824783088527122", "5104073 3 18059017155932541818", "559249 180 18186802487538461107", "5718773 13 18263362671781554107", "59682541 35 18272081743449759032", "59755656 520 11959730460502355700", "9953998 17 18413669097583310345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51995, 10, -2 }, { 1907, 10, -2 }, { 274, 10, -2 }, { 157, 10, -2 }, { 3289, 10, -2 }, { 84, 10, -2 }, { -51, 10, -2 }, { 977, 10, -2 }, { -591, 10, -2 }, { -474, 10, -2 }, { -8, 10, -2 }, { -71, 10, -2 }, { -98, 10, -2 }, { 54, 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 { 1080754, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2974, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 163, 94, 76, 92, 154, 164, 173, 191, 129, 34, 208, 136, 113, 194, 101, 114, 186, 117, 158, 169, 62, 187, 53, 180, 96, 138, 152, 207, 95, 174, 200, 75, 125, 116, 60, 199, 122, 105, 177, 195, 175, 44, 156, 107, 33, 145, 112, 202, 189, 190, 137, 176, 64, 38, 193, 166, 67, 141, 72, 179, 148, 88, 77, 165, 121, 98, 41, 97, 162, 40, 150, 56, 30, 31, 36, 206, 143, 55, 83, 159, 197, 160, 73, 185, 182, 32, 90, 128, 109, 78, 84, 66, 87, 93, 161, 58, 45, 65, 144, 63, 147, 124, 198, 142, 149, 51, 23, 153, 178, 50, 183, 103, 102, 196, 192, 115, 54, 13, 205, 61, 37, 119, 85, 29, 204, 157, 91, 171, 134, 155, 108, 79, 27, 140, 130, 68, 167, 20, 5, 69, 111, 118, 42, 188, 132, 120, 184, 135, 104, 146, 49, 131, 16, 46, 7, 35, 100, 82, 106, 39, 8, 110, 26, 99, 201, 133, 170, 126, 81, 19, 48, 43, 52, 17, 6, 21, 57, 71, 86, 4, 47, 11, 28, 203, 80, 127, 139, 74, 3, 59, 172, 168, 25, 9, 181, 22, 14, 70, 24, 18, 151, 12, 1, 15, 89, 123, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.5", "10 -0.49", "11 0.2", "12 0.36", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.14", "18 0.32", "19 -0.15", "2 -0.08", "20 0.14", "21 0.14", "22 0.44", "23 0.71", "24 0.05", "25 -0.15", "26 -0.15", "27 -0.01", "3 -0.65", "30 0.15", "31 0.15", "35 0.15", "4 -0.65", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.28", "6 -0.57", "7 -0.69", "8 -0.34", "9 -0.34" } }, { 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 { 7, 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 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "5 2 8 9 18 22 rings", "5 5 24 25 26 27 rings", "6 11 13 14 15 16 19 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }