PC-Compound ::= { id { id cid 704332 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 17, 18, 18, 20, 20, 20 }, aid2 { 10, 16, 13, 20, 9, 19, 32, 17, 16, 17, 27, 16, 19, 9, 11, 12, 10, 21, 22, 14, 23, 15, 24, 14, 15, 25, 26, 18, 19, 28, 29, 30, 31 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 32 }, conformers { { x { { 20985, 10, -4 }, { -49256, 10, -4 }, { 3065, 10, -4 }, { 22429, 10, -4 }, { 43029, 10, -4 }, { 32439, 10, -4 }, { 21985, 10, -4 }, { -14849, 10, -4 }, { -2344, 10, -4 }, { 302, 10, -3 }, { -24139, 10, -4 }, { -16575, 10, -4 }, { -37872, 10, -4 }, { -35816, 10, -4 }, { -28251, 10, -4 }, { 25347, 10, -4 }, { 36682, 10, -4 }, { 32869, 10, -4 }, { 25916, 10, -4 }, { -58662, 10, -4 }, { -1434, 10, -4 }, { 412, 10, -4 }, { -22856, 10, -4 }, { -9138, 10, -4 }, { -42887, 10, -4 }, { -29789, 10, -4 }, { 34604, 10, -4 }, { 35864, 10, -4 }, { -62653, 10, -4 }, { -67089, 10, -4 }, { -54455, 10, -4 }, { 25794, 10, -4 } }, y { { -22879, 10, -4 }, { 13525, 10, -4 }, { -20273, 10, -4 }, { 26882, 10, -4 }, { 7511, 10, -4 }, { -592, 10, -3 }, { 3492, 10, -4 }, { -8936, 10, -4 }, { -17091, 10, -4 }, { -21103, 10, -4 }, { -1049, 10, -3 }, { -196, 10, -4 }, { 6081, 10, -4 }, { -2874, 10, -4 }, { 742, 10, -3 }, { -6672, 10, -4 }, { 6144, 10, -4 }, { 17833, 10, -4 }, { 15874, 10, -4 }, { 11673, 10, -4 }, { -30702, 10, -4 }, { -13661, 10, -4 }, { -17518, 10, -4 }, { 99, 10, -3 }, { -4438, 10, -4 }, { 14393, 10, -4 }, { -14475, 10, -4 }, { 27662, 10, -4 }, { 1473, 10, -4 }, { 18382, 10, -4 }, { 14572, 10, -4 }, { 34899, 10, -4 } }, z { { 11314, 10, -4 }, { -4079, 10, -4 }, { -12693, 10, -4 }, { 16897, 10, -4 }, { -20729, 10, -4 }, { -5159, 10, -4 }, { 13879, 10, -4 }, { -2658, 10, -4 }, { -2129, 10, -4 }, { 11487, 10, -4 }, { 7366, 10, -4 }, { -13141, 10, -4 }, { -3614, 10, -4 }, { 6881, 10, -4 }, { -13624, 10, -4 }, { 661, 10, -3 }, { -10327, 10, -4 }, { -2053, 10, -4 }, { 9286, 10, -4 }, { 6488, 10, -4 }, { 14268, 10, -4 }, { 19065, 10, -4 }, { 15533, 10, -4 }, { -20961, 10, -4 }, { 14956, 10, -4 }, { -21814, 10, -4 }, { -1018, 10, -3 }, { -5494, 10, -4 }, { 658, 10, -3 }, { 4527, 10, -4 }, { 16176, 10, -4 }, { 12538, 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 "000ABF4C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 573442, 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 { 35522, 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 { "10165383 225 18114191838782347598", "10498660 4 18334853965205494365", "10730089 43 17385716963930080317", "11221954 11 17765704016461203656", "11595378 159 15357974526035990765", "12363563 72 11239729599142788430", "12596602 18 15430045370080116661", "12633257 1 16660630873697435913", "12892183 10 14129050418008930591", "128993 33 18336539529642292284", "13134695 92 18125136278947119642", "13878862 14 17899391140217634253", "14251764 75 18341055236851971345", "14341114 328 15792017826089637876", "14386348 128 18335697303672099304", "14528608 73 18343293778538476149", "151778 21 18187083949033989098", "15238133 3 18268708299103065000", "15295992 7 18334850649717511258", "15342168 16 18259705597127417175", "17834072 14 10807945833865145794", "17868525 174 17392462313042005657", "1798214 55 18261669358964316900", "1813 80 16912296780267638655", "18186145 218 17917713538625053498", "18981168 100 17969479645883767654", "19752476 56 17846205700659814744", "20626108 58 10879992428275538038", "20671657 53 12103847860438831027", "21315764 119 15697726900632725669", "21864079 5 18131343142043981337", "23503958 25 18263367052003975001", "23557571 272 16629093654734961574", "23559900 14 17169824480014587915", "251288 83 14057002715312359378", "2637199 183 18412270527498589296", "3009799 131 18202294611106454316", "3060560 45 17703505515366242446", "3797600 57 16154279458553624376", "44154327 71 18114183020813588365", "474 4 18272645719489082587", "49207404 50 17894632556465191955", "5161694 15 17917439777878936124", "5252454 2 18333728043791854990", "633830 44 17988917894887356061", "6442390 28 18041850630626667170", "7399639 24 16907213102978936810", "7808743 9 17824270512631701468", "8988823 20 12829499177015501655", "9882013 296 16370723772446714543" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 382, 10, 0 }, { 969, 10, -2 }, { 246, 10, -2 }, { 158, 10, -2 }, { 906, 10, -2 }, { 46, 10, -2 }, { -13, 10, -2 }, { -608, 10, -2 }, { -6, 10, -2 }, { -17, 10, -1 }, { 74, 10, -2 }, { -103, 10, -2 }, { -43, 10, -2 }, { 1, 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 { 800478, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2186, 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, 6, 48, 44, 57, 39, 45, 87, 72, 38, 33, 43, 75, 63, 25, 73, 28, 85, 4, 2, 36, 81, 56, 66, 68, 80, 3, 21, 88, 5, 79, 30, 35, 14, 64, 32, 24, 76, 41, 67, 15, 60, 13, 78, 23, 58, 31, 83, 34, 9, 29, 7, 59, 77, 46, 22, 12, 65, 8, 86, 82, 37, 26, 47, 19, 20, 52, 16, 70, 74, 84, 50, 17, 61, 53, 71, 54, 10, 18, 69, 55, 11, 49, 40, 42, 27, 62, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "27", "1 -0.37", "10 0.29", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 0.65", "17 0.62", "18 -0.14", "19 0.25", "2 -0.36", "20 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.37", "28 0.15", "3 -0.57", "32 0.45", "4 -0.53", "5 -0.57", "6 -0.49", "7 -0.62", "8 0.09", "9 0.42" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "6 6 7 16 17 18 19 rings", "6 8 11 12 13 14 15 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 6 } }