PC-Compounds ::= { { id { id cid 24867490 }, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, element { o, o, o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 33, 33, 33, 34, 34, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 41, 41, 41 }, aid2 { 13, 68, 19, 69, 20, 70, 26, 75, 30, 76, 32, 36, 34, 35, 35, 36, 39, 37, 82, 38, 86, 40, 87, 14, 15, 22, 18, 21, 27, 16, 23, 42, 17, 20, 43, 19, 26, 30, 24, 28, 44, 25, 29, 21, 45, 46, 47, 24, 48, 49, 25, 50, 51, 52, 53, 54, 55, 31, 56, 57, 58, 59, 33, 34, 60, 32, 61, 62, 63, 64, 32, 65, 66, 67, 35, 71, 72, 73, 74, 37, 77, 38, 78, 40, 79, 40, 41, 80, 81, 83, 84, 85 }, order { single, single, single, single, single, single, single, single, 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, 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, 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, single } }, stereo { tetrahedral { center 13, above 1, top 15, bottom 14, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 18, bottom 21, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 13, top 16, bottom 23, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 17, bottom 20, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 16, top 26, bottom 19, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 14, top 28, bottom 24, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 17, bottom 25, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 16, bottom 21, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 17, bottom 31, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 18, top 33, bottom 34, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 6, top 31, bottom 29, below 67, parity counterclockwise, type tetrahedral }, tetrahedral { center 36, above 6, top 37, bottom 9, below 77, parity counterclockwise, type tetrahedral }, tetrahedral { center 37, above 10, top 36, bottom 38, below 78, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 11, top 37, bottom 40, below 79, parity clockwise, type tetrahedral }, tetrahedral { center 39, above 9, top 41, bottom 40, below 80, parity counterclockwise, type tetrahedral }, tetrahedral { center 40, above 12, top 39, bottom 38, below 81, parity counterclockwise, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, conformers { { x { { -36534, 10, -4 }, { 25281, 10, -4 }, { -2137, 10, -3 }, { 22731, 10, -4 }, { -1221, 10, -4 }, { 36558, 10, -4 }, { -7276, 10, -3 }, { -83147, 10, -4 }, { 51477, 10, -4 }, { 66447, 10, -4 }, { 77524, 10, -4 }, { 76192, 10, -4 }, { -30962, 10, -4 }, { -40893, 10, -4 }, { -16893, 10, -4 }, { -10359, 10, -4 }, { 4061, 10, -4 }, { -46103, 10, -4 }, { 1313, 10, -3 }, { -19965, 10, -4 }, { -33905, 10, -4 }, { -30928, 10, -4 }, { -753, 10, -3 }, { -4462, 10, -3 }, { 6328, 10, -4 }, { 11014, 10, -4 }, { -52627, 10, -4 }, { -60141, 10, -4 }, { 17148, 10, -4 }, { 2755, 10, -4 }, { 14982, 10, -4 }, { 23585, 10, -4 }, { -64705, 10, -4 }, { -61472, 10, -4 }, { -74706, 10, -4 }, { 46551, 10, -4 }, { 57991, 10, -4 }, { 65998, 10, -4 }, { 58304, 10, -4 }, { 70387, 10, -4 }, { 62398, 10, -4 }, { -1846, 10, -3 }, { -8711, 10, -4 }, { -39252, 10, -4 }, { -16037, 10, -4 }, { -40342, 10, -4 }, { -32731, 10, -4 }, { -23235, 10, -4 }, { -29476, 10, -4 }, { -1175, 10, -3 }, { -6657, 10, -4 }, { -52409, 10, -4 }, { -44902, 10, -4 }, { 12654, 10, -4 }, { 5637, 10, -4 }, { 4455, 10, -4 }, { -58878, 10, -4 }, { -4884, 10, -3 }, { -59092, 10, -4 }, { -67556, 10, -4 }, { 24152, 10, -4 }, { 8413, 10, -4 }, { -447, 10, -3 }, { 12301, 10, -4 }, { 5961, 10, -4 }, { 20597, 10, -4 }, { 24405, 10, -4 }, { -32052, 10, -4 }, { 30715, 10, -4 }, { -26958, 10, -4 }, { -56659, 10, -4 }, { -69474, 10, -4 }, { -52822, 10, -4 }, { -63512, 10, -4 }, { 26501, 10, -4 }, { -2049, 10, -4 }, { 42432, 10, -4 }, { 54268, 10, -4 }, { 59979, 10, -4 }, { 51278, 10, -4 }, { 78143, 10, -4 }, { 61207, 10, -4 }, { 69154, 10, -4 }, { 53607, 10, -4 }, { 67351, 10, -4 }, { 74455, 10, -4 }, { 69302, 10, -4 } }, y { { 29562, 10, -4 }, { 21379, 10, -4 }, { -13958, 10, -4 }, { -305, 10, -4 }, { 1133, 10, -3 }, { -3443, 10, -4 }, { -2189, 10, -3 }, { -33952, 10, -4 }, { -17588, 10, -4 }, { 6079, 10, -4 }, { 8546, 10, -4 }, { -18707, 10, -4 }, { 16904, 10, -4 }, { 9932, 10, -4 }, { 19654, 10, -4 }, { 6925, 10, -4 }, { 9885, 10, -4 }, { -2584, 10, -4 }, { 16742, 10, -4 }, { -233, 10, -4 }, { 5974, 10, -4 }, { 7942, 10, -4 }, { 26419, 10, -4 }, { 1323, 10, -4 }, { 29172, 10, -4 }, { -3353, 10, -4 }, { 1929, 10, -3 }, { -7535, 10, -4 }, { 6918, 10, -4 }, { 19295, 10, -4 }, { -12794, 10, -4 }, { -6009, 10, -4 }, { -19197, 10, -4 }, { -13101, 10, -4 }, { -25884, 10, -4 }, { -4258, 10, -4 }, { 5324, 10, -4 }, { 365, 10, -4 }, { -22864, 10, -4 }, { -14154, 10, -4 }, { -37153, 10, -4 }, { 27063, 10, -4 }, { -43, 10, -4 }, { -10982, 10, -4 }, { -778, 10, -4 }, { -618, 10, -4 }, { 15069, 10, -4 }, { 174, 10, -4 }, { 13536, 10, -4 }, { 36008, 10, -4 }, { 20293, 10, -4 }, { 8386, 10, -4 }, { -7296, 10, -4 }, { 33504, 10, -4 }, { 37027, 10, -4 }, { -9013, 10, -4 }, { 21848, 10, -4 }, { 28689, 10, -4 }, { 14957, 10, -4 }, { 441, 10, -4 }, { 12015, 10, -4 }, { 4202, 10, -4 }, { 27353, 10, -4 }, { 23909, 10, -4 }, { -16876, 10, -4 }, { -21256, 10, -4 }, { -13095, 10, -4 }, { 32573, 10, -4 }, { 25586, 10, -4 }, { -18302, 10, -4 }, { -26289, 10, -4 }, { -15823, 10, -4 }, { -19034, 10, -4 }, { -5463, 10, -4 }, { -8711, 10, -4 }, { 1716, 10, -3 }, { -1302, 10, -4 }, { 15434, 10, -4 }, { 1219, 10, -4 }, { -2342, 10, -3 }, { -147, 10, -2 }, { 986, 10, -3 }, { -37299, 10, -4 }, { -43062, 10, -4 }, { -42069, 10, -4 }, { 17704, 10, -4 }, { -18547, 10, -4 } }, z { { -12554, 10, -4 }, { 498, 10, -3 }, { 9821, 10, -4 }, { 22313, 10, -4 }, { 33059, 10, -4 }, { -2107, 10, -4 }, { 10296, 10, -4 }, { -6216, 10, -4 }, { -13959, 10, -4 }, { -2043, 10, -3 }, { 4976, 10, -4 }, { 13365, 10, -4 }, { -858, 10, -3 }, { 1484, 10, -4 }, { -2524, 10, -4 }, { 3644, 10, -4 }, { 9811, 10, -4 }, { -6349, 10, -4 }, { -1123, 10, -4 }, { 13532, 10, -4 }, { 14716, 10, -4 }, { -21152, 10, -4 }, { -12729, 10, -4 }, { -21017, 10, -4 }, { -7094, 10, -4 }, { 14669, 10, -4 }, { 5402, 10, -4 }, { -3078, 10, -4 }, { -12439, 10, -4 }, { 2219, 10, -3 }, { 3233, 10, -4 }, { -7398, 10, -4 }, { -11604, 10, -4 }, { 10924, 10, -4 }, { -2641, 10, -4 }, { -12211, 10, -4 }, { -8943, 10, -4 }, { 311, 10, -3 }, { -2542, 10, -4 }, { 1167, 10, -4 }, { -6003, 10, -4 }, { 5422, 10, -4 }, { -4649, 10, -4 }, { -478, 10, -3 }, { 23621, 10, -4 }, { 20613, 10, -4 }, { 20786, 10, -4 }, { -20638, 10, -4 }, { -30453, 10, -4 }, { -15949, 10, -4 }, { -21766, 10, -4 }, { -24121, 10, -4 }, { -27754, 10, -4 }, { -14954, 10, -4 }, { 547, 10, -4 }, { 21362, 10, -4 }, { -3223, 10, -4 }, { 9606, 10, -4 }, { 13071, 10, -4 }, { -4459, 10, -4 }, { -19171, 10, -4 }, { -18458, 10, -4 }, { 20798, 10, -4 }, { 2489, 10, -3 }, { -1458, 10, -4 }, { 7393, 10, -4 }, { -15757, 10, -4 }, { -20628, 10, -4 }, { -1899, 10, -4 }, { 16489, 10, -4 }, { -13775, 10, -4 }, { -20843, 10, -4 }, { 1407, 10, -3 }, { 18451, 10, -4 }, { 25421, 10, -4 }, { 40795, 10, -4 }, { -21941, 10, -4 }, { -6927, 10, -4 }, { 12245, 10, -4 }, { 5874, 10, -4 }, { -6563, 10, -4 }, { -27697, 10, -4 }, { -14627, 10, -4 }, { -8797, 10, -4 }, { 2422, 10, -4 }, { 6106, 10, -4 }, { 20225, 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 "017B72A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1653085, 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 { 127216, 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 12607412091622295407", "117089 54 18262808492425781395", "11991303 11 14201698467034323064", "12013929 27 18262522481552176246", "12166972 35 18343024419037169257", "12422481 6 13254791339553868424", "1361 4 18410577253959979366", "13673619 4 18201438116859440009", "13690498 29 18333444340481706565", "13782708 43 18412544301403778899", "13811026 1 18411695465568848407", "14068700 675 18272093811522292881", "14856354 85 16056587777126869148", "14931854 50 16805316708898755819", "15064981 113 14418131781896391042", "15082195 135 17532104950247372644", "15183329 4 16370729206192169666", "15320295 40 17168133530384360196", "15324884 4 16519367973999485353", "15357212 105 11599133579718499850", "17980427 23 12463562981065544137", "18603816 31 17917425493530750111", "19377110 9 16988555738043405462", "19958102 18 16877666734201153162", "2026 5 18334574599269508914", "20775438 99 17758947509240565867", "21130935 74 18271527494752361130", "21521239 73 17749108898499943090", "21987483 16 18337102454422464114", "22149856 69 17703240524637485362", "23522609 53 18122098405028333292", "23559900 14 18409725184177853861", "23569917 315 18270968943352698118", "23569943 247 18193557761877391994", "24771750 20 17973454479672619924", "2747138 104 16988849363097422938", "2838139 119 13840264766841583318", "3383291 50 18408885152640888147", "3552219 110 16272216310397375208", "392239 28 16343692227611963870", "4015057 19 18040446486065084916", "4058900 60 12829483719064674417", "4112364 45 13182733797103177195", "4144715 1 10374711915976894830", "4173938 188 18343013407817227978", "439807 62 18412265043289810191", "44880568 143 17530683169816655556", "484989 97 17314521524895915635", "5718773 13 18409167718696897863", "57527295 17 17531235124859617361", "58083652 198 16558451050742076945", "6009941 240 17916588627225762697", "6328613 192 11167643405276423454", "6608658 132 14924213912071708535", "9962374 69 17274528954204335439", "999808 66 18201720656919644159" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77333, 10, -2 }, { 2147, 10, -2 }, { 329, 10, -2 }, { 199, 10, -2 }, { 812, 10, -2 }, { 121, 10, -2 }, { -65, 10, -2 }, { 2053, 10, -2 }, { 339, 10, -2 }, { -186, 10, -2 }, { 58, 10, -2 }, { -24, 10, -2 }, { -61, 10, -2 }, { 27, 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 { 1660615, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4212, 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, 13, 16, 23, 18, 7, 14, 15, 26, 24, 25, 3, 4, 8, 21, 22, 10, 6, 20, 19, 9, 11, 17, 12, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.68", "10 -0.68", "11 -0.68", "12 -0.68", "13 0.28", "19 0.28", "2 -0.68", "20 0.28", "26 0.28", "3 -0.68", "30 0.28", "32 0.28", "33 0.06", "34 0.28", "35 0.66", "36 0.56", "37 0.28", "38 0.28", "39 0.28", "4 -0.68", "40 0.28", "5 -0.68", "6 -0.56", "68 0.4", "69 0.4", "7 -0.43", "70 0.4", "75 0.4", "76 0.4", "8 -0.57", "82 0.4", "86 0.4", "87 0.4", "9 -0.56" } }, { 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 { 82, 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 { "25", "1 1 acceptor", "1 1 donor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 12 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 acceptor", "1 9 acceptor", "5 13 14 18 22 24 rings", "5 7 28 33 34 35 rings", "6 13 14 15 16 20 21 rings", "6 15 16 17 19 23 25 rings", "6 17 19 26 29 31 32 rings", "6 9 36 37 38 39 40 rings" } } }, count { heavy-atom 41, atom-chiral 16, atom-chiral-def 16, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }