PC-Compounds ::= { { id { id cid 68352981 }, 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 }, element { s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 14, 17, 6, 10, 13, 23, 7, 33, 34, 14, 18, 7, 8, 24, 9, 25, 26, 27, 28, 29, 30, 31, 12, 13, 12, 14, 15, 32, 16, 16, 35, 36, 18, 19, 20, 21, 37, 22, 38, 22, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 8, below 24, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 6, bottom 9, below 25, 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 }, conformers { { x { { -28159, 10, -4 }, { 31152, 10, -4 }, { 37478, 10, -4 }, { 28929, 10, -4 }, { -20009, 10, -4 }, { 32012, 10, -4 }, { 29636, 10, -4 }, { 45454, 10, -4 }, { 4023, 10, -3 }, { 213, 10, -2 }, { -2171, 10, -4 }, { 7967, 10, -4 }, { 24495, 10, -4 }, { -15964, 10, -4 }, { 1024, 10, -4 }, { 14358, 10, -4 }, { -40158, 10, -4 }, { -33865, 10, -4 }, { -54132, 10, -4 }, { -41865, 10, -4 }, { -61816, 10, -4 }, { -55782, 10, -4 }, { 39882, 10, -4 }, { 24309, 10, -4 }, { 20016, 10, -4 }, { 46975, 10, -4 }, { 46059, 10, -4 }, { 53766, 10, -4 }, { 50112, 10, -4 }, { 37598, 10, -4 }, { 41056, 10, -4 }, { 551, 10, -3 }, { 26652, 10, -4 }, { 21344, 10, -4 }, { -6355, 10, -4 }, { 16106, 10, -4 }, { -58912, 10, -4 }, { -37255, 10, -4 }, { -7265, 10, -3 }, { -61921, 10, -4 }, { 50721, 10, -4 }, { 36642, 10, -4 }, { 35503, 10, -4 } }, y { { -17989, 10, -4 }, { 3961, 10, -4 }, { -22785, 10, -4 }, { 39205, 10, -4 }, { 6121, 10, -4 }, { 1477, 10, -3 }, { 28115, 10, -4 }, { 13668, 10, -4 }, { 31221, 10, -4 }, { -5256, 10, -4 }, { -10466, 10, -4 }, { -116, 10, -3 }, { -18659, 10, -4 }, { -6234, 10, -4 }, { -23869, 10, -4 }, { -27965, 10, -4 }, { -5694, 10, -4 }, { 6592, 10, -4 }, { -6838, 10, -4 }, { 18125, 10, -4 }, { 4729, 10, -4 }, { 1706, 10, -3 }, { -36654, 10, -4 }, { 13761, 10, -4 }, { 27513, 10, -4 }, { 2179, 10, -3 }, { 4171, 10, -4 }, { 13614, 10, -4 }, { 32842, 10, -4 }, { 40288, 10, -4 }, { 23054, 10, -4 }, { 9267, 10, -4 }, { 47831, 10, -4 }, { 3758, 10, -3 }, { -31554, 10, -4 }, { -38513, 10, -4 }, { -16431, 10, -4 }, { 27808, 10, -4 }, { 4064, 10, -4 }, { 25949, 10, -4 }, { -38157, 10, -4 }, { -39701, 10, -4 }, { -42876, 10, -4 } }, z { { 2611, 10, -4 }, { 4964, 10, -4 }, { 626, 10, -4 }, { -6499, 10, -4 }, { -158, 10, -3 }, { -433, 10, -3 }, { 3013, 10, -4 }, { -11446, 10, -4 }, { 136, 10, -2 }, { 2723, 10, -4 }, { 341, 10, -4 }, { 2618, 10, -4 }, { 549, 10, -4 }, { 232, 10, -4 }, { -1832, 10, -4 }, { -173, 10, -3 }, { 1134, 10, -4 }, { -109, 10, -3 }, { 1892, 10, -4 }, { -2607, 10, -4 }, { 355, 10, -4 }, { -1865, 10, -4 }, { -168, 10, -3 }, { -12119, 10, -4 }, { 8242, 10, -4 }, { -1861, 10, -3 }, { -16885, 10, -4 }, { -4317, 10, -4 }, { 9163, 10, -4 }, { 1917, 10, -3 }, { 20845, 10, -4 }, { 4463, 10, -4 }, { -1572, 10, -4 }, { -13109, 10, -4 }, { -393, 10, -3 }, { -3551, 10, -4 }, { 3624, 10, -4 }, { -4345, 10, -4 }, { 907, 10, -4 }, { -3036, 10, -4 }, { -1257, 10, -4 }, { -1169, 10, -3 }, { 6199, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0412FBD500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 696382, 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 { 40672, 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 { "10411042 1 18050849914810757382", "10483366 6 18263381269543438324", "10937287 8 18050005794553933924", "11405975 8 18335702698362533251", "11595378 159 15936401213577673469", "12166972 35 18129940053279541283", "12173636 292 17907012134192174430", "12403259 226 18117273649267857302", "12403259 327 16153982577302876776", "12549972 3 17822591446290486530", "12616971 3 18130781218988845895", "12730499 353 18338807809002990323", "12769317 202 18341886420065191353", "12788726 201 17346045468056838545", "12925494 130 18265892463591116145", "13533116 47 18410576167532881783", "13590594 115 18049169869253083976", "138480 1 18338797793518979440", "13878862 14 18190158149502349133", "13955234 65 18411699885348840962", "13965767 371 18116973667910440976", "14528608 73 18413388765547766525", "14790565 3 18049727617790249269", "14848178 96 18411699919645359817", "15196674 1 18409449159698868331", "15961568 22 17676493855982516621", "17134986 127 18339366395902485564", "17844677 252 18339930303718139793", "17980427 23 17985514898168456026", "18681886 176 18269829835582305666", "18785283 64 18408037412237823490", "20238998 120 18198338452147395506", "20567600 9 18339092539734125644", "21033648 29 17983567791935532600", "21033650 10 15195020310009503283", "21065198 57 18410011005661305747", "21133410 127 17968092070505142437", "21267235 1 18267029367008518059", "21315763 129 18338232640426715887", "21315764 268 18261950748674619677", "21452121 103 18410004446987249418", "21709351 56 18268420249043367543", "21859007 373 17460572755021002389", "22393880 68 18271532004003486790", "23559900 14 18340199675023778107", "245318 6 17389396114389117189", "3103668 31 17398396321526264028", "34797466 226 17917720115069147637", "350125 39 18336828593799886758", "4214541 1 18266458699114455643", "474 4 18408885152666319841", "5104073 3 18334860507105169251", "57124632 79 18341880931608573352", "59755656 215 18410298008344971788", "633830 44 18271241750166448780", "67856867 119 18412537708755853131", "7808743 9 17833549377190114512", "90127 26 18114189588499059467", "9709674 26 18408608054673305603", "9981440 41 18122337145427556530", "9999458 23 18261956245589875310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45548, 10, -2 }, { 1266, 10, -2 }, { 427, 10, -2 }, { 81, 10, -2 }, { 1353, 10, -2 }, { 66, 10, -2 }, { -4, 10, -2 }, { 552, 10, -2 }, { 35, 10, -2 }, { -724, 10, -2 }, { -2, 10, -2 }, { -65, 10, -2 }, { 4, 10, -1 }, { 6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 968108, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2576, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 39, 41, 20, 51, 23, 50, 40, 52, 54, 48, 53, 21, 49, 27, 11, 44, 45, 24, 42, 46, 28, 18, 33, 30, 19, 55, 3, 35, 37, 22, 6, 15, 7, 43, 31, 16, 26, 47, 9, 36, 38, 32, 13, 29, 34, 17, 5, 10, 14, 25, 4, 2, 8, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 0.08", "11 0.05", "12 -0.15", "13 0.08", "14 0.33", "15 -0.15", "16 -0.15", "17 0.04", "18 0.23", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "3 -0.36", "32 0.15", "33 0.36", "34 0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.99", "40 0.15", "5 -0.57", "6 0.28", "7 0.27" } }, { 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 { 5, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 14 17 18 rings", "6 10 11 12 13 15 16 rings", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 23, 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 1 } } }