PC-Compounds ::= { { id { id cid 67625269 }, 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, 68, 69, 70, 71, 72 }, element { cl, cl, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 26, 32, 8, 13, 9, 54, 20, 10, 12, 20, 13, 18, 21, 9, 10, 14, 11, 15, 39, 40, 12, 41, 42, 43, 44, 16, 45, 22, 23, 24, 25, 17, 46, 47, 19, 48, 49, 19, 50, 51, 52, 53, 28, 29, 55, 56, 26, 57, 27, 58, 30, 59, 31, 60, 32, 32, 61, 34, 35, 62, 63, 64, 33, 65, 33, 66, 67, 36, 68, 37, 69, 38, 70, 38, 71, 72 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, below 14, parity any, type tetrahedral }, tetrahedral { center 9, above 4, top 8, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 7, bottom 16, below 45, 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, 68, 69, 70, 71, 72 }, conformers { { x { { 40093, 10, -4 }, { 18188, 10, -4 }, { 13069, 10, -4 }, { -1577, 10, -4 }, { -30439, 10, -4 }, { -22945, 10, -4 }, { 29527, 10, -4 }, { 2154, 10, -4 }, { -697, 10, -4 }, { -9726, 10, -4 }, { -14755, 10, -4 }, { -25694, 10, -4 }, { 15859, 10, -4 }, { 6393, 10, -4 }, { 10485, 10, -4 }, { 13121, 10, -4 }, { 23576, 10, -4 }, { 39673, 10, -4 }, { 37656, 10, -4 }, { -32517, 10, -4 }, { 31417, 10, -4 }, { 19667, 10, -4 }, { -3047, 10, -4 }, { 9361, 10, -4 }, { 21771, 10, -4 }, { 23501, 10, -4 }, { 786, 10, -4 }, { -46281, 10, -4 }, { 45005, 10, -4 }, { 19526, 10, -4 }, { 31935, 10, -4 }, { 14061, 10, -4 }, { 30813, 10, -4 }, { -50269, 10, -4 }, { -55385, 10, -4 }, { -63361, 10, -4 }, { -68478, 10, -4 }, { -72465, 10, -4 }, { -10159, 10, -4 }, { -9013, 10, -4 }, { -15274, 10, -4 }, { -17091, 10, -4 }, { -26487, 10, -4 }, { -35297, 10, -4 }, { 941, 10, -3 }, { 329, 10, -3 }, { 1317, 10, -3 }, { 2201, 10, -3 }, { 22415, 10, -4 }, { 39176, 10, -4 }, { 49893, 10, -4 }, { 44969, 10, -4 }, { 39526, 10, -4 }, { -3085, 10, -4 }, { 30229, 10, -4 }, { 23862, 10, -4 }, { 27103, 10, -4 }, { -13492, 10, -4 }, { 853, 10, -4 }, { 22943, 10, -4 }, { -6708, 10, -4 }, { 47173, 10, -4 }, { 53131, 10, -4 }, { 45171, 10, -4 }, { 18679, 10, -4 }, { 4074, 10, -3 }, { 38737, 10, -4 }, { -43249, 10, -4 }, { -52381, 10, -4 }, { -66464, 10, -4 }, { -75567, 10, -4 }, { -82659, 10, -4 } }, y { { 15165, 10, -4 }, { 17047, 10, -4 }, { -953, 10, -3 }, { 4277, 10, -4 }, { -206, 10, -2 }, { -5491, 10, -4 }, { -20121, 10, -4 }, { -166, 10, -3 }, { 10115, 10, -4 }, { -11674, 10, -4 }, { 16088, 10, -4 }, { 542, 10, -3 }, { -20838, 10, -4 }, { 3116, 10, -4 }, { 20621, 10, -4 }, { -33666, 10, -4 }, { -35812, 10, -4 }, { -22302, 10, -4 }, { -351, 10, -2 }, { -11444, 10, -4 }, { -28994, 10, -4 }, { 6626, 10, -4 }, { 3935, 10, -4 }, { 32273, 10, -4 }, { 18516, 10, -4 }, { 10953, 10, -4 }, { 8261, 10, -4 }, { -6402, 10, -4 }, { -26824, 10, -4 }, { 4182, 10, -3 }, { 28062, 10, -4 }, { 11771, 10, -4 }, { 39715, 10, -4 }, { 3997, 10, -4 }, { -1202, 10, -3 }, { 8779, 10, -4 }, { -7239, 10, -4 }, { 316, 10, -3 }, { -17179, 10, -4 }, { -19262, 10, -4 }, { 20904, 10, -4 }, { 23731, 10, -4 }, { 984, 10, -4 }, { 10181, 10, -4 }, { -2128, 10, -3 }, { -33476, 10, -4 }, { -42338, 10, -4 }, { -45521, 10, -4 }, { -28153, 10, -4 }, { -1378, 10, -3 }, { -21876, 10, -4 }, { -3544, 10, -3 }, { -43896, 10, -4 }, { 11461, 10, -4 }, { -3958, 10, -3 }, { -26693, 10, -4 }, { 6356, 10, -4 }, { 1583, 10, -4 }, { 34256, 10, -4 }, { 948, 10, -3 }, { 8887, 10, -4 }, { -16196, 10, -4 }, { -31339, 10, -4 }, { -31579, 10, -4 }, { 50872, 10, -4 }, { 26408, 10, -4 }, { 47137, 10, -4 }, { 8448, 10, -4 }, { -20124, 10, -4 }, { 16878, 10, -4 }, { -11612, 10, -4 }, { 6883, 10, -4 } }, z { { -25393, 10, -4 }, { -49146, 10, -4 }, { 11439, 10, -4 }, { 2945, 10, -3 }, { -11535, 10, -4 }, { 4726, 10, -4 }, { -2327, 10, -4 }, { 6173, 10, -4 }, { 16244, 10, -4 }, { 5788, 10, -4 }, { 13645, 10, -4 }, { 1412, 10, -3 }, { 3087, 10, -4 }, { -7819, 10, -4 }, { 16612, 10, -4 }, { 11097, 10, -4 }, { 2202, 10, -3 }, { 8077, 10, -4 }, { 16221, 10, -4 }, { -3586, 10, -4 }, { -13788, 10, -4 }, { -10278, 10, -4 }, { -18056, 10, -4 }, { 9026, 10, -4 }, { 24532, 10, -4 }, { -22971, 10, -4 }, { -3075, 10, -3 }, { -2998, 10, -4 }, { -20228, 10, -4 }, { 936, 10, -3 }, { 24867, 10, -4 }, { -33207, 10, -4 }, { 17281, 10, -4 }, { -11396, 10, -4 }, { 5951, 10, -4 }, { -10846, 10, -4 }, { 6503, 10, -4 }, { -1895, 10, -4 }, { 15272, 10, -4 }, { -2031, 10, -4 }, { 382, 10, -3 }, { 21168, 10, -4 }, { 24113, 10, -4 }, { 12019, 10, -4 }, { -571, 10, -3 }, { 15865, 10, -4 }, { 4381, 10, -4 }, { 26848, 10, -4 }, { 29786, 10, -4 }, { 14998, 10, -4 }, { 4195, 10, -4 }, { 24379, 10, -4 }, { 995, 10, -3 }, { 35835, 10, -4 }, { -11231, 10, -4 }, { -21407, 10, -4 }, { -236, 10, -3 }, { -16724, 10, -4 }, { 2605, 10, -4 }, { 30448, 10, -4 }, { -38602, 10, -4 }, { -21705, 10, -4 }, { -14458, 10, -4 }, { -301, 10, -2 }, { 3419, 10, -4 }, { 31007, 10, -4 }, { 17525, 10, -4 }, { -18401, 10, -4 }, { 12542, 10, -4 }, { -17382, 10, -4 }, { 13472, 10, -4 }, { -1464, 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 "0407E13500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1283693, 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 { 50755, 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 { "10675989 125 18199749304989919960", "10721379 63 18342741831510883544", "11115154 58 18196099846072537673", "11578080 2 18117537571061706940", "11763715 3 17839487512962941618", "12058002 1 17603588521331462857", "12422481 6 17387662072982755365", "12788726 201 17690857661392085538", "131258 43 17772772489386039926", "133893 2 17336406126645624098", "13636023 20 17386567925473791634", "13782708 43 18413390965284003455", "14068700 675 18195259814989012286", "15876981 60 17911259230041169188", "17909252 39 17604435089381242479", "17980427 26 18125983091367144644", "19315092 285 18189338966432618758", "21639891 77 17177670534691784682", "23419403 2 17974813286764282474", "23559900 14 17775280582218637035", "25222932 49 17771332360913114063", "3380486 77 17989208118754880499", "3552219 110 18190744133560706602", "376196 1 17198254861053032505", "4058900 60 18194683897822774016", "57527306 92 17775282799012514776", "5895379 119 17240750767019354541", "6669772 16 17986955348062054940" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75819, 10, -2 }, { 1116, 10, -2 }, { 461, 10, -2 }, { 381, 10, -2 }, { 2723, 10, -2 }, { 61, 10, -2 }, { -333, 10, -2 }, { 345, 10, -2 }, { -194, 10, -2 }, { -795, 10, -2 }, { 256, 10, -2 }, { -466, 10, -2 }, { -298, 10, -2 }, { 41, 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 { 1622408, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4188, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 31, 76, 47, 88, 63, 75, 72, 33, 83, 81, 91, 50, 44, 92, 15, 93, 52, 40, 94, 34, 79, 78, 49, 61, 10, 73, 8, 46, 25, 24, 97, 54, 80, 7, 14, 77, 71, 36, 39, 3, 74, 85, 90, 65, 96, 64, 5, 12, 57, 55, 62, 30, 4, 66, 9, 56, 22, 18, 35, 51, 23, 43, 69, 13, 86, 95, 38, 45, 16, 19, 6, 27, 28, 59, 60, 11, 2, 67, 89, 82, 26, 68, 48, 37, 20, 42, 58, 17, 53, 87, 84, 70, 21, 41, 29, 32 } } } } }, 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 -0.18", "10 0.3", "12 0.3", "13 0.55", "14 -0.14", "15 -0.14", "18 0.27", "2 -0.18", "20 0.54", "21 0.27", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 0.09", "3 -0.56", "30 -0.15", "31 -0.15", "32 0.18", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.68", "5 -0.57", "54 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.81", "70 0.15", "71 0.15", "72 0.15", "8 0.42", "9 0.42" } }, { 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 { 94, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 cation", "6 14 22 23 26 27 32 rings", "6 15 24 25 30 31 33 rings", "6 28 34 35 36 37 38 rings", "6 6 8 9 10 11 12 rings", "6 7 13 16 17 18 19 rings" } } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }