PC-Compounds ::= { { id { id cid 64805 }, 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 }, element { o, o, o, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 13, 14, 14 }, aid2 { 8, 14, 10, 14, 13, 5, 6, 15, 16, 11, 13, 17, 7, 9, 8, 18, 10, 12, 19, 12, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 11, bottom 13, below 17, 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 }, conformers { { x { { 27409, 10, -4 }, { 36677, 10, -4 }, { -51043, 10, -4 }, { -17793, 10, -4 }, { -26967, 10, -4 }, { -3307, 10, -4 }, { 4756, 10, -4 }, { 18087, 10, -4 }, { 2102, 10, -4 }, { 2338, 10, -3 }, { -27117, 10, -4 }, { 15636, 10, -4 }, { -4098, 10, -3 }, { 39161, 10, -4 }, { -2088, 10, -3 }, { -19242, 10, -4 }, { -23672, 10, -4 }, { 761, 10, -4 }, { -4219, 10, -4 }, { -30215, 10, -4 }, { -1725, 10, -3 }, { -34139, 10, -4 }, { 19844, 10, -4 }, { -41762, 10, -4 }, { 43, 10, -1 }, { 46794, 10, -4 } }, y { { -15978, 10, -4 }, { 5145, 10, -4 }, { -236, 10, -3 }, { 3048, 10, -4 }, { -446, 10, -4 }, { 3967, 10, -4 }, { -741, 10, -3 }, { -6064, 10, -4 }, { 16292, 10, -4 }, { 5998, 10, -4 }, { -15418, 10, -4 }, { 17381, 10, -4 }, { 465, 10, -3 }, { -8804, 10, -4 }, { 12633, 10, -4 }, { -4229, 10, -4 }, { 4915, 10, -4 }, { -16989, 10, -4 }, { 25116, 10, -4 }, { -2123, 10, -3 }, { -18941, 10, -4 }, { -17681, 10, -4 }, { 26864, 10, -4 }, { 15541, 10, -4 }, { -13503, 10, -4 }, { -957, 10, -3 } }, z { { 238, 10, -3 }, { -4594, 10, -4 }, { -574, 10, -4 }, { 8085, 10, -4 }, { -3838, 10, -4 }, { 4626, 10, -4 }, { 5453, 10, -4 }, { 2156, 10, -4 }, { 558, 10, -4 }, { -1826, 10, -4 }, { -6862, 10, -4 }, { -2728, 10, -4 }, { -921, 10, -4 }, { -1914, 10, -4 }, { 12491, 10, -4 }, { 1619, 10, -3 }, { -1283, 10, -3 }, { 8606, 10, -4 }, { -97, 10, -4 }, { 1893, 10, -4 }, { -10006, 10, -4 }, { -14963, 10, -4 }, { -5873, 10, -4 }, { 727, 10, -4 }, { -11042, 10, -4 }, { 5915, 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 "0000FD2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 307153, 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 { 30601, 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 { "10498660 4 15792556484161435205", "11401426 45 18409163329335013416", "11471102 20 18334013899630062500", "12346645 44 8574711299626203392", "12932764 1 17095788997675416035", "13571099 22 18410296912595444160", "13690532 89 18412826854512369331", "14115302 16 17989205979881752671", "14251717 144 18409167710011751146", "14576447 43 18341325699226014583", "14911166 2 18260556623411616454", "14943859 89 13984668052812957737", "14993402 34 18343026588069181854", "15242433 33 18413109467776797831", "15477762 27 18410012139183985998", "15757776 16 18335699425517981266", "16945 1 18261688033877739376", "18186145 218 17676479571052651139", "19422 9 18342175617936035831", "200 152 18342737394888566648", "20201158 50 18259989262284189186", "20645477 70 18410013217057656335", "21119208 17 18412825785313283087", "21267235 1 18411991234180986466", "221490 88 18191593162189189219", "22485316 2 18272366490268434711", "23402539 116 18341888554721452964", "23402655 69 18335419049947513941", "23559900 14 17917708041773666624", "25 1 17967247581444664707", "2748010 2 17830474017491788600", "4047638 21 14707213223028738132", "522135 26 18335419067211532073", "58051976 100 18339923826707114607", "7364860 26 18201152277626537072", "93112 12 18410290354517902381" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27051, 10, -2 }, { 783, 10, -2 }, { 156, 10, -2 }, { 76, 10, -2 }, { 526, 10, -2 }, { 1, 10, -1 }, { -3, 10, -2 }, { -163, 10, -2 }, { 113, 10, -2 }, { -63, 10, -2 }, { 13, 10, -2 }, { 12, 10, -2 }, { -3, 10, -2 }, { -42, 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 { 574606, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1516, 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 { 1, 14, 21, 11, 23, 9, 15, 19, 22, 16, 6, 20, 3, 10, 17, 5, 2, 4, 18, 13, 7, 12, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.36", "10 0.08", "12 -0.15", "13 0.45", "14 0.56", "18 0.15", "19 0.15", "2 -0.36", "23 0.15", "24 0.06", "3 -0.57", "4 0.14", "5 0.06", "6 -0.14", "7 -0.15", "8 0.08", "9 -0.15" } }, { 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 { 36, 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 { "6", "1 1 acceptor", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "5 1 2 8 10 14 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 14, 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 2 } } }