PC-Compounds ::= { { id { id cid 40798966 }, 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 }, element { 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 18, 7, 8, 12, 9, 13, 17, 18, 44, 22, 31, 11, 33, 34, 13, 16, 10, 12, 14, 35, 36, 15, 37, 38, 19, 18, 39, 40, 23, 24, 20, 41, 22, 25, 42, 21, 43, 21, 45, 46, 28, 26, 47, 27, 48, 49, 50, 51, 29, 52, 29, 53, 30, 54, 55, 32, 56, 32, 57, 58 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 17, above 5, top 22, bottom 25, below 42, 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 }, conformers { { x { { 78, 10, -3 }, { 32338, 10, -4 }, { -4808, 10, -4 }, { 22831, 10, -4 }, { 30701, 10, -4 }, { 22726, 10, -4 }, { -19055, 10, -4 }, { 126, 10, -4 }, { 18371, 10, -4 }, { 2792, 10, -3 }, { -2344, 10, -3 }, { 3811, 10, -4 }, { 1387, 10, -3 }, { 38891, 10, -4 }, { -38226, 10, -4 }, { -8256, 10, -4 }, { 25532, 10, -4 }, { 3369, 10, -3 }, { 19019, 10, -4 }, { -3011, 10, -4 }, { 10628, 10, -4 }, { 16743, 10, -4 }, { -42988, 10, -4 }, { -4713, 10, -3 }, { 37002, 10, -4 }, { -56654, 10, -4 }, { -60796, 10, -4 }, { 3305, 10, -4 }, { -65559, 10, -4 }, { -4494, 10, -4 }, { 14829, 10, -4 }, { 1302, 10, -4 }, { -24777, 10, -4 }, { -2134, 10, -3 }, { 22868, 10, -4 }, { 32286, 10, -4 }, { -20918, 10, -4 }, { -17852, 10, -4 }, { 45895, 10, -4 }, { 44811, 10, -4 }, { -1899, 10, -3 }, { 19464, 10, -4 }, { 29678, 10, -4 }, { 32583, 10, -4 }, { -9602, 10, -4 }, { 14728, 10, -4 }, { -36149, 10, -4 }, { -4354, 10, -3 }, { 43955, 10, -4 }, { 4277, 10, -3 }, { 33226, 10, -4 }, { -60364, 10, -4 }, { -67731, 10, -4 }, { -1161, 10, -4 }, { -762, 10, -2 }, { -15067, 10, -4 }, { 19824, 10, -4 }, { -4587, 10, -4 } }, y { { -29404, 10, -4 }, { -29664, 10, -4 }, { -7032, 10, -4 }, { -3368, 10, -4 }, { -7407, 10, -4 }, { 20842, 10, -4 }, { -8925, 10, -4 }, { 5863, 10, -4 }, { -1508, 10, -3 }, { -26641, 10, -4 }, { -3492, 10, -4 }, { -1789, 10, -3 }, { 734, 10, -3 }, { -23366, 10, -4 }, { -5163, 10, -4 }, { 17069, 10, -4 }, { -22, 10, -2 }, { -20815, 10, -4 }, { 19928, 10, -4 }, { 2955, 10, -3 }, { 30986, 10, -4 }, { 9909, 10, -4 }, { -16741, 10, -4 }, { 4866, 10, -4 }, { 619, 10, -4 }, { -1829, 10, -3 }, { 3319, 10, -4 }, { 9258, 10, -4 }, { -8259, 10, -4 }, { 20557, 10, -4 }, { 31631, 10, -4 }, { 31999, 10, -4 }, { -4509, 10, -4 }, { -19652, 10, -4 }, { -35858, 10, -4 }, { -28377, 10, -4 }, { 7084, 10, -4 }, { -8622, 10, -4 }, { -31785, 10, -4 }, { -14751, 10, -4 }, { 16513, 10, -4 }, { -10158, 10, -4 }, { 21162, 10, -4 }, { -782, 10, -4 }, { 38135, 10, -4 }, { 40685, 10, -4 }, { -24632, 10, -4 }, { 13923, 10, -4 }, { 8056, 10, -4 }, { -847, 10, -3 }, { 4433, 10, -4 }, { -27306, 10, -4 }, { 11126, 10, -4 }, { 306, 10, -4 }, { -9465, 10, -4 }, { 20453, 10, -4 }, { 40286, 10, -4 }, { 40914, 10, -4 } }, z { { 10977, 10, -4 }, { -16989, 10, -4 }, { 14932, 10, -4 }, { 19688, 10, -4 }, { -10542, 10, -4 }, { -15476, 10, -4 }, { 12485, 10, -4 }, { 18385, 10, -4 }, { 16552, 10, -4 }, { 1547, 10, -3 }, { -1093, 10, -4 }, { 13862, 10, -4 }, { 20676, 10, -4 }, { 5479, 10, -4 }, { -3603, 10, -4 }, { 19568, 10, -4 }, { -2299, 10, -3 }, { -8586, 10, -4 }, { 24095, 10, -4 }, { 22978, 10, -4 }, { 25241, 10, -4 }, { -20713, 10, -4 }, { -9755, 10, -4 }, { 227, 10, -4 }, { -32673, 10, -4 }, { -12077, 10, -4 }, { -2094, 10, -4 }, { -24026, 10, -4 }, { -8247, 10, -4 }, { -21824, 10, -4 }, { -13476, 10, -4 }, { -16452, 10, -4 }, { 20737, 10, -4 }, { 12887, 10, -4 }, { 12475, 10, -4 }, { 25369, 10, -4 }, { -2265, 10, -4 }, { -9032, 10, -4 }, { 4881, 10, -4 }, { 8811, 10, -4 }, { 18101, 10, -4 }, { -27504, 10, -4 }, { 25875, 10, -4 }, { -3069, 10, -4 }, { 2389, 10, -3 }, { 27889, 10, -4 }, { -12766, 10, -4 }, { 5041, 10, -4 }, { -2861, 10, -3 }, { -34703, 10, -4 }, { -42223, 10, -4 }, { -16862, 10, -4 }, { 892, 10, -4 }, { -28214, 10, -4 }, { -10053, 10, -4 }, { -24297, 10, -4 }, { -9251, 10, -4 }, { -14635, 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 "026E8AF600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 790627, 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 { 45703, 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 { "12147406 95 17773858944313014605", "12156800 1 17700423472319729544", "12422481 6 15651788389258446545", "13636023 20 18114753744906345734", "14068700 675 18199473177763937166", "15001296 14 17822571729002432709", "17909252 39 17677047941091178911", "20764821 26 14275945111962497775", "20775438 99 17823692152278411875", "21860390 5 17844795061495413433", "23419403 2 18051939642444309800", "23559900 14 17203333351338485631", "238 59 17386590066166806908", "25222932 49 17055816407399076815", "27425 322 17052151777661329993", "35225 105 17051321190983495252", "460360 51 18059585728187668371", "513532 50 18261386810282621389", "6287921 2 18117536613568420841", "6669772 16 17485925551420926520" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62688, 10, -2 }, { 946, 10, -2 }, { 387, 10, -2 }, { 347, 10, -2 }, { 2035, 10, -2 }, { 117, 10, -2 }, { 69, 10, -2 }, { -673, 10, -2 }, { 45, 10, -1 }, { -306, 10, -2 }, { -76, 10, -2 }, { -359, 10, -2 }, { 178, 10, -2 }, { -62, 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 { 1350803, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3409, 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 { 2, 156, 83, 64, 220, 214, 128, 250, 201, 81, 234, 40, 271, 101, 276, 199, 140, 105, 118, 202, 151, 22, 88, 266, 145, 163, 184, 5, 45, 35, 224, 283, 4, 112, 123, 247, 179, 33, 182, 24, 158, 114, 285, 186, 49, 54, 153, 51, 126, 48, 192, 16, 92, 178, 219, 167, 236, 248, 169, 75, 251, 110, 26, 69, 269, 79, 96, 279, 21, 221, 268, 133, 278, 291, 211, 146, 144, 293, 230, 12, 19, 264, 284, 27, 277, 91, 18, 104, 209, 287, 141, 68, 97, 172, 272, 206, 225, 6, 61, 31, 108, 183, 256, 43, 129, 23, 76, 113, 226, 36, 20, 267, 157, 119, 98, 270, 200, 58, 280, 216, 159, 212, 80, 34, 257, 281, 187, 262, 115, 53, 11, 166, 84, 229, 137, 286, 215, 30, 245, 59, 46, 71, 173, 82, 177, 138, 87, 143, 124, 122, 89, 142, 217, 204, 188, 72, 252, 63, 233, 32, 160, 242, 185, 190, 107, 197, 25, 7, 29, 60, 249, 139, 66, 103, 261, 189, 237, 9, 175, 50, 223, 205, 180, 203, 222, 147, 194, 41, 155, 93, 148, 246, 70, 181, 62, 152, 161, 150, 164, 228, 253, 193, 168, 17, 102, 263, 243, 67, 244, 106, 213, 275, 100, 77, 238, 1, 235, 265, 28, 37, 282, 195, 273, 196, 258, 94, 131, 255, 99, 260, 127, 274, 121, 10, 73, 134, 109, 78, 162, 135, 198, 74, 165, 14, 292, 239, 241, 240, 47, 8, 136, 117, 231, 3, 38, 65, 210, 55, 111, 218, 44, 227, 259, 52, 132, 86, 288, 207, 42, 125, 15, 171, 208, 149, 56, 120, 85, 254, 232, 39, 90, 95, 116, 174, 191, 176, 170, 57, 154, 130, 290, 13, 289 } } } } }, 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 -0.57", "10 0.06", "11 0.14", "12 0.63", "13 0.18", "14 0.06", "15 -0.14", "16 -0.15", "17 0.44", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.17", "23 -0.15", "24 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.48", "30 -0.15", "31 0.16", "32 -0.15", "4 -0.63", "41 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.73", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.62", "7 0.3", "8 0.12", "9 0.39" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 15 23 24 26 27 29 rings", "6 3 4 8 9 12 13 rings", "6 6 22 28 30 31 32 rings", "6 8 13 16 19 20 21 rings" } } }, count { heavy-atom 32, 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 4 } } }