PC-Compounds ::= { { id { id cid 40645509 }, 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 }, element { o, o, o, o, n, n, 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 36, 37, 37, 37 }, aid2 { 17, 20, 26, 29, 27, 29, 11, 17, 47, 16, 19, 20, 8, 9, 23, 30, 10, 30, 12, 13, 38, 14, 39, 40, 15, 41, 42, 15, 43, 44, 45, 46, 17, 18, 48, 21, 49, 50, 22, 51, 52, 23, 53, 54, 55, 24, 25, 56, 57, 26, 58, 28, 59, 27, 28, 60, 61, 62, 31, 32, 33, 35, 63, 36, 64, 35, 36, 37, 65, 66, 67, 68, 69 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 6, top 17, bottom 18, below 48, parity clockwise, 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 }, conformers { { x { { 39884, 10, -4 }, { -6096, 10, -4 }, { 62073, 10, -4 }, { 51122, 10, -4 }, { 21929, 10, -4 }, { 11926, 10, -4 }, { -23678, 10, -4 }, { -33266, 10, -4 }, { -27214, 10, -4 }, { -39989, 10, -4 }, { 29331, 10, -4 }, { 22805, 10, -4 }, { 29224, 10, -4 }, { 11964, 10, -4 }, { 15871, 10, -4 }, { 17999, 10, -4 }, { 27916, 10, -4 }, { 25058, 10, -4 }, { 2054, 10, -3 }, { -1324, 10, -4 }, { 31357, 10, -4 }, { 28423, 10, -4 }, { -9718, 10, -4 }, { 42033, 10, -4 }, { 22034, 10, -4 }, { 48859, 10, -4 }, { 42607, 10, -4 }, { 29181, 10, -4 }, { 63436, 10, -4 }, { -43301, 10, -4 }, { -56434, 10, -4 }, { -66385, 10, -4 }, { -59268, 10, -4 }, { -82004, 10, -4 }, { -79169, 10, -4 }, { -72054, 10, -4 }, { -95672, 10, -4 }, { 3958, 10, -3 }, { 1872, 10, -3 }, { 3019, 10, -3 }, { 37388, 10, -4 }, { 3037, 10, -3 }, { 2189, 10, -4 }, { 11155, 10, -4 }, { 16615, 10, -4 }, { 8253, 10, -4 }, { 11853, 10, -4 }, { 10357, 10, -4 }, { 32941, 10, -4 }, { 1786, 10, -3 }, { 1405, 10, -3 }, { 26728, 10, -4 }, { 23907, 10, -4 }, { 39539, 10, -4 }, { 35468, 10, -4 }, { -11164, 10, -4 }, { -5241, 10, -4 }, { 47368, 10, -4 }, { 11506, 10, -4 }, { 24302, 10, -4 }, { 70913, 10, -4 }, { 66981, 10, -4 }, { -64479, 10, -4 }, { -51761, 10, -4 }, { -86833, 10, -4 }, { -74138, 10, -4 }, { -96329, 10, -4 }, { -98107, 10, -4 }, { -10329, 10, -3 } }, y { { 17119, 10, -4 }, { -7845, 10, -4 }, { -24988, 10, -4 }, { -46053, 10, -4 }, { 31776, 10, -4 }, { 27, 10, -2 }, { -5484, 10, -4 }, { 611, 10, -4 }, { -1687, 10, -3 }, { -18539, 10, -4 }, { 432, 10, -2 }, { 56333, 10, -4 }, { 44032, 10, -4 }, { 58835, 10, -4 }, { 506, 10, -2 }, { 9312, 10, -4 }, { 19522, 10, -4 }, { -56, 10, -3 }, { 812, 10, -4 }, { -2128, 10, -4 }, { 6272, 10, -4 }, { -1194, 10, -3 }, { 148, 10, -4 }, { -11492, 10, -4 }, { -24231, 10, -4 }, { -23467, 10, -4 }, { -35496, 10, -4 }, { -36214, 10, -4 }, { -39323, 10, -4 }, { -7937, 10, -4 }, { -6241, 10, -4 }, { -15636, 10, -4 }, { 4805, 10, -4 }, { -2936, 10, -4 }, { -13983, 10, -4 }, { 6458, 10, -4 }, { -117, 10, -3 }, { 42535, 10, -4 }, { 56143, 10, -4 }, { 64431, 10, -4 }, { 50524, 10, -4 }, { 34331, 10, -4 }, { 55565, 10, -4 }, { 69495, 10, -4 }, { 56782, 10, -4 }, { 42948, 10, -4 }, { 32644, 10, -4 }, { 14603, 10, -4 }, { -6172, 10, -4 }, { -8025, 10, -4 }, { -81, 10, -4 }, { 9405, 10, -4 }, { 12075, 10, -4 }, { 1296, 10, -3 }, { -1251, 10, -4 }, { 10841, 10, -4 }, { -4692, 10, -4 }, { -2223, 10, -4 }, { -24666, 10, -4 }, { -45709, 10, -4 }, { -41709, 10, -4 }, { -43063, 10, -4 }, { -24347, 10, -4 }, { 12319, 10, -4 }, { -21379, 10, -4 }, { 15095, 10, -4 }, { -606, 10, -3 }, { 944, 10, -3 }, { -5466, 10, -4 } }, z { { -5717, 10, -4 }, { 9104, 10, -4 }, { 2905, 10, -4 }, { 7038, 10, -4 }, { -4617, 10, -4 }, { -1384, 10, -4 }, { -12155, 10, -4 }, { -5041, 10, -4 }, { -18275, 10, -4 }, { -15083, 10, -4 }, { 142, 10, -4 }, { -4004, 10, -4 }, { 15353, 10, -4 }, { 6466, 10, -4 }, { 18741, 10, -4 }, { -12648, 10, -4 }, { -7182, 10, -4 }, { -2197, 10, -3 }, { 10335, 10, -4 }, { -738, 10, -4 }, { -34031, 10, -4 }, { 952, 10, -3 }, { -13223, 10, -4 }, { 6403, 10, -4 }, { 11929, 10, -4 }, { 5792, 10, -4 }, { 8151, 10, -4 }, { 11249, 10, -4 }, { 3718, 10, -4 }, { -7177, 10, -4 }, { -1704, 10, -4 }, { -4408, 10, -4 }, { 6328, 10, -4 }, { 8953, 10, -4 }, { 922, 10, -4 }, { 11655, 10, -4 }, { 14652, 10, -4 }, { -3664, 10, -4 }, { -14159, 10, -4 }, { -3506, 10, -4 }, { 18753, 10, -4 }, { 20287, 10, -4 }, { 274, 10, -3 }, { 883, 10, -3 }, { 27744, 10, -4 }, { 2064, 10, -3 }, { -5601, 10, -4 }, { -18431, 10, -4 }, { -16959, 10, -4 }, { -25534, 10, -4 }, { 19164, 10, -4 }, { 12986, 10, -4 }, { -39569, 10, -4 }, { -31222, 10, -4 }, { -40844, 10, -4 }, { -15035, 10, -4 }, { -2194, 10, -3 }, { 4867, 10, -4 }, { 14521, 10, -4 }, { 13134, 10, -4 }, { 11368, 10, -4 }, { -5956, 10, -4 }, { -10626, 10, -4 }, { 8647, 10, -4 }, { -1239, 10, -4 }, { 17913, 10, -4 }, { 24421, 10, -4 }, { 15866, 10, -4 }, { 8056, 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 "026C338500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 927122, 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 { 61053, 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 { "10721379 63 18270407203798611032", "11115154 58 18263365793668234649", "11331351 85 18200307698303896550", "11763715 3 18267030449524223892", "12522641 24 18408323315452326123", "13008946 170 18336821013008997525", "13165053 371 18343014506733172800", "13533116 47 18260831510024701951", "13673619 4 17749389209335379783", "13835254 42 18194114124057024658", "13955234 65 18336255855436623906", "14114211 68 17970363700388021700", "14395042 70 18271805782900450664", "14849402 71 18411136969612479481", "15392192 104 17169284839391519975", "16992779 147 18267590289695243241", "19301679 30 18051695443326048854", "19302320 297 18270695152109039705", "21049683 271 18114185207722114502", "21344244 78 18340757170558547192", "21716022 299 18115040610646586980", "21987483 16 18194405714094011915", "22033318 11 18128837269678003105", "376196 1 17482554492126364452", "44280117 145 17762056542089179926", "4516262 110 18120642785467617197", "46194498 28 17022903436938282270", "5912855 24 18124027099564673527", "5951187 136 18199759209331664532", "6058803 2 17843102956445864239", "6703917 75 17470734771928883908", "86090 222 17240198833297975059", "9962374 69 18337096948063783327" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70808, 10, -2 }, { 2024, 10, -2 }, { 732, 10, -2 }, { 191, 10, -2 }, { 5848, 10, -2 }, { 1107, 10, -2 }, { 126, 10, -2 }, { -1554, 10, -2 }, { -66, 10, -1 }, { -1789, 10, -2 }, { -357, 10, -2 }, { -93, 10, -2 }, { 42, 10, -2 }, { -24, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1525719, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3904, 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, 201, 155, 167, 127, 33, 74, 210, 29, 221, 236, 226, 36, 230, 95, 173, 160, 190, 53, 240, 224, 209, 222, 17, 116, 40, 128, 73, 186, 229, 96, 88, 81, 234, 145, 71, 117, 133, 175, 207, 174, 118, 232, 147, 205, 168, 87, 20, 67, 228, 102, 211, 185, 103, 37, 196, 165, 27, 227, 212, 156, 65, 72, 41, 200, 70, 199, 55, 28, 220, 197, 141, 63, 204, 180, 101, 76, 150, 140, 44, 121, 45, 119, 148, 23, 241, 3, 129, 49, 31, 58, 152, 114, 189, 183, 191, 24, 161, 51, 187, 238, 223, 4, 171, 100, 202, 32, 170, 195, 233, 84, 151, 89, 97, 9, 235, 132, 125, 56, 134, 203, 237, 172, 188, 153, 166, 231, 123, 57, 213, 111, 137, 50, 75, 206, 177, 149, 169, 179, 11, 146, 113, 157, 108, 90, 82, 109, 219, 215, 115, 239, 46, 107, 194, 136, 6, 80, 22, 85, 62, 39, 30, 83, 99, 184, 216, 18, 164, 15, 38, 154, 181, 34, 217, 225, 143, 162, 59, 19, 120, 68, 105, 144, 64, 193, 60, 10, 21, 192, 182, 94, 198, 52, 176, 47, 2, 92, 124, 214, 12, 130, 126, 178, 48, 35, 42, 54, 16, 163, 110, 91, 122, 158, 61, 78, 208, 43, 138, 139, 104, 13, 79, 112, 66, 131, 98, 5, 93, 14, 26, 159, 86, 7, 25, 77, 135, 218, 8, 69, 106, 142 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 -0.23", "11 0.3", "16 0.36", "17 0.57", "19 0.44", "2 -0.57", "20 0.57", "22 -0.14", "23 0.32", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.56", "3 -0.36", "30 0.46", "31 0.05", "32 -0.15", "33 -0.15", "34 -0.14", "35 -0.15", "36 -0.15", "37 0.14", "4 -0.36", "47 0.37", "5 -0.73", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.58", "8 -0.71", "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 { 126, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 8 10 30 cation", "5 11 12 13 14 15 rings", "5 3 4 26 27 29 rings", "5 7 8 9 10 30 rings", "6 22 24 25 26 27 28 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }