PC-Compounds ::= { { id { id cid 107885 }, 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 }, element { 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, 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, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 6, 12, 16, 45, 20, 48, 20, 6, 7, 8, 26, 13, 14, 9, 11, 27, 10, 28, 29, 12, 16, 15, 30, 31, 15, 32, 17, 33, 34, 35, 36, 37, 38, 20, 19, 18, 39, 19, 21, 40, 22, 41, 42, 23, 43, 44, 24, 46, 47, 25, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 9, bottom 11, below 27, 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 }, conformers { { x { { 78, 10, -3 }, { -164, 10, -4 }, { 59802, 10, -4 }, { 43169, 10, -4 }, { 20152, 10, -4 }, { 15188, 10, -4 }, { 15754, 10, -4 }, { 35134, 10, -4 }, { 1682, 10, -4 }, { 44385, 10, -4 }, { 25683, 10, -4 }, { -4824, 10, -4 }, { 18001, 10, -4 }, { 20857, 10, -4 }, { 38419, 10, -4 }, { -5344, 10, -4 }, { -18028, 10, -4 }, { -24811, 10, -4 }, { -18465, 10, -4 }, { 4706, 10, -3 }, { -3889, 10, -3 }, { -49511, 10, -4 }, { -63803, 10, -4 }, { -74024, 10, -4 }, { -88205, 10, -4 }, { 14788, 10, -4 }, { 15355, 10, -4 }, { 38521, 10, -4 }, { 36365, 10, -4 }, { 47158, 10, -4 }, { 53671, 10, -4 }, { 22264, 10, -4 }, { 13969, 10, -4 }, { 13022, 10, -4 }, { 28689, 10, -4 }, { 15796, 10, -4 }, { 19117, 10, -4 }, { 31535, 10, -4 }, { -22991, 10, -4 }, { -23849, 10, -4 }, { -40672, 10, -4 }, { -40268, 10, -4 }, { -48522, 10, -4 }, { -47593, 10, -4 }, { -6622, 10, -4 }, { -65849, 10, -4 }, { -64758, 10, -4 }, { 65924, 10, -4 }, { -73278, 10, -4 }, { -71868, 10, -4 }, { -89365, 10, -4 }, { -95348, 10, -4 }, { -90799, 10, -4 } }, y { { -20821, 10, -4 }, { 25314, 10, -4 }, { 14741, 10, -4 }, { 24629, 10, -4 }, { -13732, 10, -4 }, { -2165, 10, -3 }, { 1119, 10, -4 }, { -14791, 10, -4 }, { 2358, 10, -4 }, { -6414, 10, -4 }, { 10207, 10, -4 }, { -8454, 10, -4 }, { -36691, 10, -4 }, { -175, 10, -2 }, { 6678, 10, -4 }, { 14455, 10, -4 }, { -7208, 10, -4 }, { 4881, 10, -4 }, { 15725, 10, -4 }, { 16394, 10, -4 }, { 6134, 10, -4 }, { 246, 10, -3 }, { 3238, 10, -4 }, { -724, 10, -4 }, { -347, 10, -4 }, { -18194, 10, -4 }, { 4477, 10, -4 }, { -25201, 10, -4 }, { -11285, 10, -4 }, { -12081, 10, -4 }, { -4905, 10, -4 }, { 20079, 10, -4 }, { -40307, 10, -4 }, { -42549, 10, -4 }, { -38992, 10, -4 }, { -23011, 10, -4 }, { -6934, 10, -4 }, { -19592, 10, -4 }, { -15752, 10, -4 }, { 25094, 10, -4 }, { 16391, 10, -4 }, { -183, 10, -4 }, { 9146, 10, -4 }, { -7702, 10, -4 }, { 32581, 10, -4 }, { 1343, 10, -3 }, { -3411, 10, -4 }, { 21076, 10, -4 }, { 6063, 10, -4 }, { -1083, 10, -3 }, { -7293, 10, -4 }, { -3197, 10, -4 }, { 9703, 10, -4 } }, z { { -338, 10, -3 }, { 1212, 10, -3 }, { -2093, 10, -4 }, { -14283, 10, -4 }, { 10018, 10, -4 }, { -2463, 10, -4 }, { 9709, 10, -4 }, { 13457, 10, -4 }, { 4276, 10, -4 }, { 4621, 10, -4 }, { 2802, 10, -4 }, { -1757, 10, -4 }, { -66, 10, -3 }, { -16126, 10, -4 }, { 557, 10, -4 }, { 5705, 10, -4 }, { -6219, 10, -4 }, { -4838, 10, -4 }, { 1127, 10, -4 }, { -6207, 10, -4 }, { -9588, 10, -4 }, { 939, 10, -4 }, { -4523, 10, -4 }, { 6139, 10, -4 }, { 669, 10, -4 }, { 18558, 10, -4 }, { 20185, 10, -4 }, { 13544, 10, -4 }, { 23808, 10, -4 }, { -4325, 10, -4 }, { 1026, 10, -3 }, { -203, 10, -4 }, { 8868, 10, -4 }, { -8484, 10, -4 }, { -1032, 10, -4 }, { -24155, 10, -4 }, { -18334, 10, -4 }, { -17012, 10, -4 }, { -10772, 10, -4 }, { 2363, 10, -4 }, { -13084, 10, -4 }, { -18466, 10, -4 }, { 9585, 10, -4 }, { 4616, 10, -4 }, { 12094, 10, -4 }, { -8012, 10, -4 }, { -13192, 10, -4 }, { -641, 10, -3 }, { 14714, 10, -4 }, { 9799, 10, -4 }, { -7712, 10, -4 }, { 8455, 10, -4 }, { -281, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001A56D0000000D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 651703, 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 { 55944, 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 { "10090160 65 18335410258017629102", "10165383 225 18409449223933558396", "10411042 1 17905606606314389586", "10673678 19 18261964062530444637", "10906281 52 18341060670301429435", "11796584 16 13829843638678329285", "11963148 33 18410001161802654155", "12553582 1 18059557088839641045", "12730499 353 18410013230153476811", "12788726 201 18060140903607283825", "13009979 54 17698999588162100770", "13140716 1 18057303179859124539", "13533116 47 18201718415210401179", "13836976 161 18409445886812138340", "13899415 154 17989207062308821097", "14114211 68 18336842956481728806", "14251764 18 18272368686194104637", "14617045 38 18342457054342287359", "14787075 74 18408598171905727427", "14790565 3 18341898523388617489", "14863182 85 17917419883717560830", "15183329 4 7925630038472137671", "15475509 8 17059795363496227889", "15537594 2 17917423229654813951", "1601671 61 17988920085214934863", "16120349 18 18259982704718792253", "17492 89 18051970316768876291", "19319366 153 18410566275902290407", "21267235 1 18341892931504494410", "21344244 181 17417544552752615494", "21344244 246 18057618581759121910", "21521721 280 18270400610891982121", "21623969 137 18408606955430352507", "21781051 124 18339934782868571174", "220451 1 17917705808781056351", "22149856 69 18201445727715354761", "23419403 2 14134693378308519034", "23522609 53 18269857392699216249", "23557571 272 17240760623763005533", "23558518 356 17908710531390360033", "23559900 14 17981877558356904574", "255183 451 17984427330375693630", "4073 2 18260553334184515195", "42630746 31 18343019965282625295", "4325135 7 18113336427315407221", "4340502 62 17385441025066045723", "474 4 18040155141395426260", "5104073 3 17913760627389336579", "70251023 43 17700989750973253350" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 1556, 10, -2 }, { 269, 10, -2 }, { 112, 10, -2 }, { 3712, 10, -2 }, { 122, 10, -2 }, { -9, 10, -2 }, { -368, 10, -2 }, { -16, 10, -2 }, { -398, 10, -2 }, { -27, 10, -2 }, { -68, 10, -2 }, { 1, 10, -2 }, { -76, 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 { 1039517, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2729, 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 { 13, 12, 43, 10, 30, 38, 24, 33, 40, 18, 16, 20, 27, 41, 35, 23, 15, 21, 44, 14, 11, 3, 22, 29, 36, 25, 7, 19, 9, 28, 1, 39, 17, 8, 5, 31, 6, 26, 34, 2, 42, 4, 37, 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 { "22", "1 -0.36", "10 0.14", "11 -0.29", "12 0.08", "15 -0.12", "16 0.08", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.53", "20 0.71", "21 0.14", "3 -0.65", "32 0.15", "39 0.15", "4 -0.57", "40 0.15", "45 0.45", "48 0.5", "6 0.28", "7 0.28", "9 -0.14" } }, { 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 { 58, 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 { "11", "1 1 acceptor", "1 2 donor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 20 anion", "3 6 13 14 hydrophobe", "4 21 22 23 24 hydrophobe", "6 1 5 6 7 9 12 rings", "6 5 7 8 10 11 15 rings", "6 9 12 16 17 18 19 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }