PC-Compounds ::= { { id { id cid 25067463 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 20, 20, 20 }, aid2 { 5, 8, 9, 19, 20, 19, 7, 9, 8, 9, 11, 10, 12, 13, 14, 21, 15, 22, 16, 23, 17, 24, 18, 19, 17, 26, 18, 25, 28, 27, 29, 30, 31 }, order { single, single, double, single, single, double, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -12864, 10, -4 }, { -17161, 10, -4 }, { 51146, 10, -4 }, { 3925, 10, -3 }, { -7482, 10, -4 }, { -30843, 10, -4 }, { 5772, 10, -4 }, { -29578, 10, -4 }, { -17968, 10, -4 }, { 16028, 10, -4 }, { -43175, 10, -4 }, { 8831, 10, -4 }, { -40691, 10, -4 }, { 29343, 10, -4 }, { -54413, 10, -4 }, { 22145, 10, -4 }, { -53179, 10, -4 }, { 32401, 10, -4 }, { 40041, 10, -4 }, { 62398, 10, -4 }, { 13899, 10, -4 }, { -44177, 10, -4 }, { 1246, 10, -4 }, { -39834, 10, -4 }, { 24533, 10, -4 }, { -64193, 10, -4 }, { 42676, 10, -4 }, { -62015, 10, -4 }, { 70387, 10, -4 }, { 59702, 10, -4 }, { 65955, 10, -4 } }, y { { -14321, 10, -4 }, { 21566, 10, -4 }, { -3316, 10, -4 }, { -21166, 10, -4 }, { 1594, 10, -4 }, { 2716, 10, -4 }, { 567, 10, -3 }, { -10379, 10, -4 }, { 9923, 10, -4 }, { -3598, 10, -4 }, { 8006, 10, -4 }, { 19038, 10, -4 }, { -18607, 10, -4 }, { 502, 10, -4 }, { -213, 10, -4 }, { 23138, 10, -4 }, { -13445, 10, -4 }, { 13869, 10, -4 }, { -9151, 10, -4 }, { -11828, 10, -4 }, { -14016, 10, -4 }, { 18239, 10, -4 }, { 2652, 10, -3 }, { -28864, 10, -4 }, { 33517, 10, -4 }, { 3658, 10, -4 }, { 17329, 10, -4 }, { -1973, 10, -3 }, { -5757, 10, -4 }, { -19704, 10, -4 }, { -16147, 10, -4 } }, z { { 6225, 10, -4 }, { -6025, 10, -4 }, { -6037, 10, -4 }, { 2313, 10, -4 }, { 1888, 10, -4 }, { -1999, 10, -4 }, { 2569, 10, -4 }, { 2428, 10, -4 }, { -2385, 10, -4 }, { 7, 10, -2 }, { -5569, 10, -4 }, { 5121, 10, -4 }, { 3415, 10, -4 }, { 1387, 10, -4 }, { -4603, 10, -4 }, { 5807, 10, -4 }, { -135, 10, -4 }, { 3941, 10, -4 }, { -574, 10, -4 }, { -8467, 10, -4 }, { -1552, 10, -4 }, { -903, 10, -3 }, { 717, 10, -3 }, { 6863, 10, -4 }, { 7942, 10, -4 }, { -7328, 10, -4 }, { 4683, 10, -4 }, { 567, 10, -4 }, { -12804, 10, -4 }, { -15565, 10, -4 }, { 933, 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 "017E7FC700000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 671087, 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 { 25434, 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 { "11128504 68 16660368099213871710", "11405975 8 18341895208079572849", "11458722 379 18260546719206781427", "11595378 159 13758086155506803131", "12236239 1 16917350350429841395", "12403259 226 18410003338775443129", "12403259 415 18187637012395019709", "12516196 113 18201999924330195424", "12596602 18 14979663416672713815", "12954195 1 18338516322774354901", "13288520 33 18411984650365068655", "13402501 40 18411420605079455494", "13533116 47 18059293274599530009", "13544592 145 18336263526369494803", "13685833 64 18413393150155779971", "13740256 8 18413110563177938030", "13955234 65 18057600065637942592", "14341114 176 18341054102964085505", "14350574 20 18409450292878943229", "14790565 3 17187006389018286337", "14866123 147 17766564542774984737", "15099037 51 18411700984691591671", "15188451 53 15122928704367807397", "15196674 1 18409727404622568273", "15242439 84 18335136501260374231", "15352361 1 18411699880768607714", "15536298 74 18339074999234985505", "15788980 27 17132113545962995421", "17349148 13 17132121259661072519", "17492 89 18051692441201742855", "17804303 29 18409730668570892381", "17834072 8 18335416864067480239", "17844677 252 18412831304415323953", "1813 80 16056893428975486016", "18186145 218 17968363628844112645", "18222031 100 17989204824667587750", "19141452 34 18271525411856759447", "193927 3 17846228734785219868", "19784866 240 18202572765081719800", "200 152 17918273160326837121", "20028762 73 17846212306135439199", "20369508 70 18343299288744334792", "20374829 77 18335135388584321770", "20645477 70 18272371996796355422", "20871999 31 18261114028478031444", "21065198 57 18339640148412154825", "21065201 7 18040986380522557393", "21150785 3 15864075403211512027", "21267235 1 18335989744333611787", "21279426 13 18336541599953737671", "21682296 61 17917721149565909646", "221357 26 18410008831885088237", "221490 88 18337112379268529704", "2215653 11 18411693284120919023", "2297311 6 18334862714401717685", "23175994 123 17775566442325120417", "23402539 116 18334290959638810591", "23522609 53 18123785073060820513", "23559900 14 18337386140484294944", "239999 70 18343022212104227046", "2871803 45 18261106387372347019", "3004659 81 18259704485063268086", "335352 9 18409728440184596549", "3421961 26 18343016714261375232", "4214541 1 18411136922753025873", "465052 167 18131919256357144670", "5104073 3 18412260657795892201", "5281201 14 18334573585609020061", "542803 24 15068617188930557821", "59755656 215 18261107457352531711", "633830 44 17822282548348003315", "77779 3 18338514244178663881", "8863177 126 18191313869145951819", "9709674 26 18191305086021701059" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39285, 10, -2 }, { 1272, 10, -2 }, { 221, 10, -2 }, { 78, 10, -2 }, { 328, 10, -2 }, { 43, 10, -2 }, { -1, 10, -2 }, { -613, 10, -2 }, { -288, 10, -2 }, { 77, 10, -2 }, { 22, 10, -2 }, { 13, 10, -2 }, { 1, 10, -2 }, { 112, 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 { 852112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2169, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 3, 20, 10, 11, 18, 16, 12, 21, 7, 5, 17, 13, 15, 4, 22, 2, 14, 19, 1, 8, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.09", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.57", "20 0.28", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.43", "4 -0.57", "5 -0.19", "6 0.09", "7 0.12", "8 0.1", "9 0.54" } }, { 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 { 3, 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 { "5", "1 2 acceptor", "1 4 acceptor", "5 1 5 6 8 9 rings", "6 6 8 11 13 15 17 rings", "6 7 10 12 14 16 18 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }