PC-Compounds ::= { { id { id cid 5280794 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 21, 65, 3, 6, 7, 13, 4, 9, 31, 5, 12, 32, 8, 10, 33, 11, 15, 34, 10, 35, 36, 14, 16, 18, 11, 37, 38, 39, 40, 41, 42, 17, 43, 44, 45, 46, 47, 17, 19, 22, 23, 48, 20, 49, 50, 51, 52, 53, 54, 21, 55, 56, 21, 57, 58, 59, 60, 61, 62, 24, 63, 25, 64, 26, 27, 66, 28, 29, 67, 30, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, order { 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, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 6, bottom 7, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 9, bottom 4, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 12, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 10, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 2, top 15, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 16, bottom 14, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 6, top 23, bottom 22, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 20, bottom 19, below 59, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 24, top 27, bottom 26, below 66, parity counterclockwise, type tetrahedral }, planar { left 23, ltop 15, lbottom 63, right 24, rtop 64, rbottom 25, parity opposite, type planar } }, 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 }, conformers { { x { { 84148, 10, -4 }, { -2767, 10, -4 }, { 4461, 10, -4 }, { 18956, 10, -4 }, { 26888, 10, -4 }, { -16769, 10, -4 }, { 464, 10, -3 }, { 41851, 10, -4 }, { -5234, 10, -4 }, { 19466, 10, -4 }, { -19149, 10, -4 }, { 25613, 10, -4 }, { -3513, 10, -4 }, { 47932, 10, -4 }, { -2813, 10, -3 }, { 50083, 10, -4 }, { 4052, 10, -3 }, { 4276, 10, -3 }, { 62952, 10, -4 }, { 65212, 10, -4 }, { 70161, 10, -4 }, { -25262, 10, -4 }, { -41168, 10, -4 }, { -51831, 10, -4 }, { -64932, 10, -4 }, { -68477, 10, -4 }, { -75883, 10, -4 }, { -58231, 10, -4 }, { -70747, 10, -4 }, { -73551, 10, -4 }, { 4886, 10, -4 }, { 19085, 10, -4 }, { 27252, 10, -4 }, { -16054, 10, -4 }, { 4026, 10, -4 }, { 44, 10, -3 }, { -3854, 10, -4 }, { -3989, 10, -4 }, { 20058, 10, -4 }, { 244, 10, -2 }, { -25247, 10, -4 }, { -24303, 10, -4 }, { 21716, 10, -4 }, { 23057, 10, -4 }, { 6337, 10, -4 }, { -9464, 10, -4 }, { -8005, 10, -4 }, { -29224, 10, -4 }, { 47913, 10, -4 }, { 47041, 10, -4 }, { 45424, 10, -4 }, { 52904, 10, -4 }, { 36243, 10, -4 }, { 39988, 10, -4 }, { 66449, 10, -4 }, { 65917, 10, -4 }, { 68052, 10, -4 }, { 70273, 10, -4 }, { 68704, 10, -4 }, { -18619, 10, -4 }, { -34498, 10, -4 }, { -21089, 10, -4 }, { -41756, 10, -4 }, { -5122, 10, -3 }, { 85522, 10, -4 }, { -6401, 10, -3 }, { -77971, 10, -4 }, { -76816, 10, -4 }, { -85544, 10, -4 }, { -56413, 10, -4 }, { -48666, 10, -4 }, { -61878, 10, -4 }, { -61683, 10, -4 }, { -78735, 10, -4 }, { -73795, 10, -4 }, { -72343, 10, -4 }, { -64686, 10, -4 }, { -82128, 10, -4 } }, y { { -1504, 10, -4 }, { 5414, 10, -4 }, { -7299, 10, -4 }, { -827, 10, -3 }, { 4243, 10, -4 }, { 2787, 10, -4 }, { 17488, 10, -4 }, { 3905, 10, -4 }, { -1855, 10, -3 }, { 17562, 10, -4 }, { -12262, 10, -4 }, { -21074, 10, -4 }, { 6718, 10, -4 }, { -10072, 10, -4 }, { 11566, 10, -4 }, { 14181, 10, -4 }, { -20978, 10, -4 }, { 7575, 10, -4 }, { -1127, 10, -3 }, { 13121, 10, -4 }, { -1004, 10, -4 }, { 26326, 10, -4 }, { 7503, 10, -4 }, { 3108, 10, -4 }, { -911, 10, -4 }, { -1589, 10, -3 }, { 8917, 10, -4 }, { -25747, 10, -4 }, { -18885, 10, -4 }, { 23304, 10, -4 }, { -6981, 10, -4 }, { -8733, 10, -4 }, { 3534, 10, -4 }, { 4005, 10, -4 }, { 17337, 10, -4 }, { 27016, 10, -4 }, { -27295, 10, -4 }, { -21845, 10, -4 }, { 19984, 10, -4 }, { 25794, 10, -4 }, { -14011, 10, -4 }, { -16918, 10, -4 }, { -29679, 10, -4 }, { -22711, 10, -4 }, { 6359, 10, -4 }, { -1247, 10, -4 }, { 16246, 10, -4 }, { 10446, 10, -4 }, { 12822, 10, -4 }, { 24419, 10, -4 }, { -3058, 10, -3 }, { 6416, 10, -4 }, { 1266, 10, -4 }, { 18014, 10, -4 }, { -21298, 10, -4 }, { -10072, 10, -4 }, { 16164, 10, -4 }, { 20212, 10, -4 }, { -3369, 10, -4 }, { 30656, 10, -4 }, { 32227, 10, -4 }, { 27903, 10, -4 }, { 823, 10, -3 }, { 2519, 10, -4 }, { 499, 10, -4 }, { 324, 10, -4 }, { -17812, 10, -4 }, { 88, 10, -2 }, { 5631, 10, -4 }, { -23719, 10, -4 }, { -25152, 10, -4 }, { -3604, 10, -3 }, { -17403, 10, -4 }, { -12728, 10, -4 }, { -29333, 10, -4 }, { 23946, 10, -4 }, { 27622, 10, -4 }, { 29506, 10, -4 } }, z { { 4018, 10, -4 }, { -2403, 10, -4 }, { 2476, 10, -4 }, { -2388, 10, -4 }, { 2388, 10, -4 }, { 3661, 10, -4 }, { 3513, 10, -4 }, { -2718, 10, -4 }, { -1014, 10, -4 }, { -596, 10, -4 }, { 989, 10, -4 }, { 2872, 10, -4 }, { -1782, 10, -3 }, { -881, 10, -4 }, { -1383, 10, -4 }, { 5612, 10, -4 }, { 1734, 10, -4 }, { -17726, 10, -4 }, { -2049, 10, -4 }, { 3749, 10, -4 }, { 6646, 10, -4 }, { 1468, 10, -4 }, { 5049, 10, -4 }, { -1815, 10, -4 }, { 4649, 10, -4 }, { 2288, 10, -4 }, { -59, 10, -4 }, { 7998, 10, -4 }, { -12597, 10, -4 }, { 4338, 10, -4 }, { 13497, 10, -4 }, { -13335, 10, -4 }, { 13383, 10, -4 }, { 1459, 10, -3 }, { 1447, 10, -3 }, { 273, 10, -4 }, { 5426, 10, -4 }, { -1139, 10, -3 }, { -11247, 10, -4 }, { 4694, 10, -4 }, { -7949, 10, -4 }, { 9464, 10, -4 }, { -27, 10, -2 }, { 13416, 10, -4 }, { -2255, 10, -3 }, { -22401, 10, -4 }, { -20801, 10, -4 }, { -12243, 10, -4 }, { 16296, 10, -4 }, { 3129, 10, -4 }, { 3146, 10, -4 }, { -21691, 10, -4 }, { -23857, 10, -4 }, { -19514, 10, -4 }, { 727, 10, -4 }, { -12546, 10, -4 }, { -6401, 10, -4 }, { 10417, 10, -4 }, { 17251, 10, -4 }, { -604, 10, -3 }, { 899, 10, -4 }, { 11469, 10, -4 }, { 15887, 10, -4 }, { -12653, 10, -4 }, { -5398, 10, -4 }, { 15538, 10, -4 }, { 747, 10, -3 }, { -10984, 10, -4 }, { 3969, 10, -4 }, { 18602, 10, -4 }, { 2713, 10, -4 }, { 7139, 10, -4 }, { -18546, 10, -4 }, { -16823, 10, -4 }, { -13903, 10, -4 }, { 15199, 10, -4 }, { -401, 10, -4 }, { 1534, 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 "0050941A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 835092, 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 { 51118, 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 18261108595966985576", "10050765 1 18122907521168389849", "11135926 11 18113333099285906811", "11578080 2 16700030872610390410", "11724838 91 18335417980832979454", "11963148 33 18335977631751332163", "12166972 35 17894634772663406037", "12236239 1 18273214197102233037", "12516196 113 18413672409087563025", "12838862 33 18338781365374664856", "14251764 18 18410012160748558302", "14394314 77 18411421675180401153", "14849402 71 18130508651289530593", "14856354 85 15267058177642162621", "15183329 4 15791728616340732387", "15849732 13 18202282506685873140", "18608769 82 18411416241191761587", "18681886 176 18342450474447148027", "19315958 150 18057331592275757337", "19841028 212 18188489056671508074", "20028762 73 18272930531745845871", "21130935 74 18343585114048643467", "21267235 1 18412831257439416702", "22149856 69 18271539614896473755", "22224240 67 18334010610302247098", "23522609 53 18195278613924339937", "23559900 14 18409726297001404921", "23569917 315 18335426755489017706", "24771293 8 18259988205622527660", "335352 9 18410014347799489718", "34797466 226 17060342937962244284", "350125 39 18411135844199023025", "397830 11 16414334823690323315", "4073 2 18187372051667776275", "4325135 7 18409448076754946343", "4340502 62 18409448081482566734", "4625314 4 18341332206064265270", "5104073 3 18264493879692423272", "99344 41 18411418389039711571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61152, 10, -2 }, { 226, 10, -1 }, { 252, 10, -2 }, { 99, 10, -2 }, { 951, 10, -2 }, { 25, 10, -2 }, { -39, 10, -2 }, { 169, 10, -2 }, { 22, 10, -1 }, { 257, 10, -2 }, { 24, 10, -2 }, { -3, 10, -2 }, { -3, 10, -2 }, { -38, 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 { 1265898, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3498, 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 { 1, 13, 16, 24, 14, 20, 9, 6, 2, 18, 22, 21, 4, 5, 23, 17, 12, 15, 7, 19, 11, 3, 8, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.68", "12 0.14", "14 -0.28", "15 0.14", "17 -0.29", "19 0.14", "21 0.28", "23 -0.29", "24 -0.29", "25 0.14", "51 0.15", "63 0.15", "64 0.15", "65 0.4", "8 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 { 7, 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 { "10", "1 1 acceptor", "1 1 donor", "1 22 hydrophobe", "1 30 hydrophobe", "3 26 28 29 hydrophobe", "4 24 25 26 27 hydrophobe", "5 2 3 6 9 11 rings", "6 2 3 4 5 7 10 rings", "6 4 5 8 12 14 17 rings", "6 8 14 16 19 20 21 rings" } } }, count { heavy-atom 30, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }