PC-Compounds ::= { { id { id cid 39187 }, 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 }, element { s, n, n, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 4, 11, 5, 10, 14, 13, 20, 21, 5, 7, 12, 6, 8, 9, 13, 22, 23, 11, 24, 25, 10, 15, 16, 26, 27, 28, 29, 30, 31, 32, 17, 33, 34, 18, 35, 19, 36, 37, 38, 39, 19, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 7, below 12, 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 }, conformers { { x { { 18058, 10, -4 }, { -686, 10, -3 }, { 34285, 10, -4 }, { 1241, 10, -3 }, { -1193, 10, -4 }, { -10332, 10, -4 }, { 2298, 10, -3 }, { -8088, 10, -4 }, { -21779, 10, -4 }, { -19317, 10, -4 }, { 2217, 10, -4 }, { 11963, 10, -4 }, { 24325, 10, -4 }, { -1298, 10, -4 }, { -34042, 10, -4 }, { -28507, 10, -4 }, { 6614, 10, -4 }, { -43328, 10, -4 }, { -40582, 10, -4 }, { 47391, 10, -4 }, { 35083, 10, -4 }, { 22057, 10, -4 }, { 32435, 10, -4 }, { -4881, 10, -4 }, { -17536, 10, -4 }, { 4118, 10, -4 }, { -1429, 10, -4 }, { 10401, 10, -4 }, { 21407, 10, -4 }, { 3967, 10, -4 }, { 27354, 10, -4 }, { 14769, 10, -4 }, { 4755, 10, -4 }, { -9514, 10, -4 }, { -36334, 10, -4 }, { -26491, 10, -4 }, { 108, 10, -4 }, { 14966, 10, -4 }, { 10115, 10, -4 }, { -52783, 10, -4 }, { -47925, 10, -4 }, { 47851, 10, -4 }, { 55123, 10, -4 }, { 50311, 10, -4 }, { 2537, 10, -3 }, { 38247, 10, -4 }, { 42149, 10, -4 } }, y { { 2545, 10, -3 }, { -5577, 10, -4 }, { -14173, 10, -4 }, { 10864, 10, -4 }, { 625, 10, -3 }, { 12586, 10, -4 }, { -101, 10, -4 }, { 25818, 10, -4 }, { 4117, 10, -4 }, { -7158, 10, -4 }, { 3434, 10, -3 }, { 15095, 10, -4 }, { -365, 10, -3 }, { -15114, 10, -4 }, { 4975, 10, -4 }, { -17635, 10, -4 }, { -26069, 10, -4 }, { -5427, 10, -4 }, { -16554, 10, -4 }, { -9636, 10, -4 }, { -184, 10, -2 }, { -8696, 10, -4 }, { 4334, 10, -4 }, { 24186, 10, -4 }, { 31369, 10, -4 }, { 43534, 10, -4 }, { 37273, 10, -4 }, { 6998, 10, -4 }, { 1981, 10, -3 }, { 22378, 10, -4 }, { 4852, 10, -4 }, { -7118, 10, -4 }, { -10134, 10, -4 }, { -19492, 10, -4 }, { 13588, 10, -4 }, { -26397, 10, -4 }, { -3481, 10, -3 }, { -29464, 10, -4 }, { -23638, 10, -4 }, { -4799, 10, -4 }, { -2453, 10, -3 }, { -9002, 10, -4 }, { -16938, 10, -4 }, { 1, 10, -4 }, { -22099, 10, -4 }, { -10253, 10, -4 }, { -267, 10, -2 } }, z { { -82, 10, -3 }, { 8737, 10, -4 }, { -9122, 10, -4 }, { 9234, 10, -4 }, { 4656, 10, -4 }, { -3607, 10, -4 }, { 7226, 10, -4 }, { -1012, 10, -3 }, { -4703, 10, -4 }, { 3135, 10, -4 }, { -2734, 10, -4 }, { 23982, 10, -4 }, { -7495, 10, -4 }, { 18131, 10, -4 }, { -11619, 10, -4 }, { 443, 10, -3 }, { 11194, 10, -4 }, { -10433, 10, -4 }, { -252, 10, -3 }, { -4435, 10, -4 }, { -23116, 10, -4 }, { 1375, 10, -3 }, { 10696, 10, -4 }, { -20488, 10, -4 }, { -10564, 10, -4 }, { -8363, 10, -4 }, { 7167, 10, -4 }, { 31093, 10, -4 }, { 26999, 10, -4 }, { 25821, 10, -4 }, { -13692, 10, -4 }, { -11565, 10, -4 }, { 25595, 10, -4 }, { 23917, 10, -4 }, { -17828, 10, -4 }, { 10495, 10, -4 }, { 9875, 10, -4 }, { 17405, 10, -4 }, { 1199, 10, -4 }, { -15753, 10, -4 }, { -1744, 10, -4 }, { 6479, 10, -4 }, { -7125, 10, -4 }, { -8765, 10, -4 }, { -26585, 10, -4 }, { -29733, 10, -4 }, { -24236, 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 "0000991300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 616825, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25532, 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 { "10906281 52 18263089984102111992", "10967382 1 17753877617974303121", "11578080 2 14690851291637671146", "116883 192 18412260614640827973", "11961588 58 16733829851204997630", "12251169 10 11023811882136014390", "12363563 72 18342189838393541606", "12553582 1 18262511499214310737", "12617007 42 18335699485431434253", "12623949 98 17617408476650529283", "13134695 92 17775281711578673905", "13140716 1 17825367821257980073", "13149001 5 17970358211297854402", "13533116 47 17774442823615812191", "13544653 18 17775570806106572150", "14251745 187 18409444774025328920", "14790565 3 17474387976642855085", "15475509 8 18127418856738937477", "15848702 151 18272934951013166895", "16945 1 18261946337141943329", "17357779 13 18272365343659912092", "1813 80 18199209358901518559", "18186145 218 18261666065051234177", "20645476 183 16081084917689400395", "20645477 70 18269543000765302535", "20871999 31 18334301933364732332", "20905425 154 18121204394816046738", "21285901 2 18410571794966271476", "22182313 1 17752776993559477747", "22907989 373 17682724745886242750", "2334 1 17680975603317177561", "23402539 116 18261391109919372454", "23419403 2 17916845968617641984", "23526113 38 18336269062371401321", "23557571 272 18340756049545760424", "23559900 14 18337381746753843580", "2748010 2 17969775483373430473", "3060560 45 18116973650413800755", "3286 77 17703788158331068025", "3323516 105 18335420205362385607", "484985 159 16768194791095190486", "5262128 65 18411706516493281580", "633830 44 18261661684416688055", "7364860 26 18122341556217005133", "84936 31 17773585220982107160", "9709674 26 18046623679585751307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42606, 10, -2 }, { 679, 10, -2 }, { 321, 10, -2 }, { 175, 10, -2 }, { 78, 10, -2 }, { 171, 10, -2 }, { -24, 10, -2 }, { -451, 10, -2 }, { 368, 10, -2 }, { -107, 10, -2 }, { 16, 10, -2 }, { -109, 10, -2 }, { -44, 10, -2 }, { 148, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 890428, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2465, 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 "2010.05.05" }, value ivec { 2, 5, 7, 6, 8, 4, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.46", "10 -0.15", "11 0.23", "13 0.27", "14 0.26", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 0.05", "20 0.27", "21 0.27", "3 -0.81", "35 0.15", "36 0.15", "4 0.41", "40 0.15", "41 0.15", "5 -0.33", "6 -0.18", "8 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 48, 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 { "5", "1 2 cation", "1 3 cation", "5 2 5 6 9 10 rings", "6 1 4 5 6 8 11 rings", "6 9 10 15 16 18 19 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }