PC-Compounds ::= { { id { id cid 1374 }, 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 }, element { o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11 }, aid2 { 6, 21, 8, 22, 9, 23, 11, 24, 7, 10, 18, 7, 8, 12, 11, 13, 9, 14, 10, 15, 16, 17, 19, 20 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 12, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 11, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 6, bottom 9, below 14, parity any, type tetrahedral }, tetrahedral { center 9, above 3, top 8, bottom 10, below 15, 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 }, conformers { { x { { -1701, 10, -4 }, { 2483, 10, -3 }, { 1883, 10, -3 }, { -34172, 10, -4 }, { -8206, 10, -4 }, { 925, 10, -4 }, { -10883, 10, -4 }, { 1394, 10, -3 }, { 16224, 10, -4 }, { 3944, 10, -4 }, { -23732, 10, -4 }, { 1953, 10, -4 }, { -12704, 10, -4 }, { 13559, 10, -4 }, { 25104, 10, -4 }, { 2576, 10, -4 }, { 542, 10, -3 }, { -16141, 10, -4 }, { -26542, 10, -4 }, { -22722, 10, -4 }, { 5976, 10, -4 }, { 32953, 10, -4 }, { 20347, 10, -4 }, { -35275, 10, -4 } }, y { { 23297, 10, -4 }, { 12614, 10, -4 }, { -12427, 10, -4 }, { -3556, 10, -4 }, { -13274, 10, -4 }, { 9789, 10, -4 }, { 986, 10, -4 }, { 524, 10, -3 }, { -9748, 10, -4 }, { -17702, 10, -4 }, { 4781, 10, -4 }, { 9683, 10, -4 }, { 2511, 10, -4 }, { 7606, 10, -4 }, { -12926, 10, -4 }, { -16855, 10, -4 }, { -28311, 10, -4 }, { -18802, 10, -4 }, { 15201, 10, -4 }, { 3357, 10, -4 }, { 28623, 10, -4 }, { 9504, 10, -4 }, { -21991, 10, -4 }, { -1918, 10, -4 } }, z { { -1841, 10, -4 }, { 814, 10, -4 }, { 11091, 10, -4 }, { 274, 10, -4 }, { -21, 10, -3 }, { 1986, 10, -4 }, { -2504, 10, -4 }, { -468, 10, -3 }, { -2697, 10, -4 }, { -7143, 10, -4 }, { 4908, 10, -4 }, { 12911, 10, -4 }, { -13237, 10, -4 }, { -15387, 10, -4 }, { -8273, 10, -4 }, { -1799, 10, -3 }, { -4833, 10, -4 }, { -3446, 10, -4 }, { 3084, 10, -4 }, { 15721, 10, -4 }, { 857, 10, -4 }, { -3533, 10, -4 }, { 11979, 10, -4 }, { -9247, 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 "0000055E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 167341, 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 { 55842, 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 { "10857977 72 18269267980876504659", "12423570 1 11288255269076531438", "12524768 44 18340776969946006087", "161256 15 18340778026618769788", "16945 1 18195525891769228230", "18185500 45 18338512074882439358", "21040471 1 18269561696351564926", "23235685 24 18342738563014254021", "23552333 60 18411422791106591360", "23552423 10 18189910711798209885", "241688 4 17404032417903286010", "2748010 2 18411986853372061775", "29004967 10 18187655716507958825", "5084963 1 17844532106280506562", "528862 383 18334853943661774171", "66348 1 18340491178521836077" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19792, 10, -2 }, { 342, 10, -2 }, { 193, 10, -2 }, { 78, 10, -2 }, { 218, 10, -2 }, { 36, 10, -2 }, { -8, 10, -2 }, { -1, 10, -1 }, { -46, 10, -2 }, { -55, 10, -2 }, { 18, 10, -2 }, { -21, 10, -2 }, { -16, 10, -2 }, { -14, 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 { 389918, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 117, 10, 0 } } } } }, 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, 32, 12, 5, 9, 7, 30, 19, 25, 29, 14, 28, 24, 10, 11, 3, 18, 22, 21, 17, 31, 27, 2, 26, 4, 15, 13, 23, 20, 8, 6, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.68", "10 0.27", "11 0.28", "18 0.36", "2 -0.68", "21 0.4", "22 0.4", "23 0.4", "24 0.4", "3 -0.68", "4 -0.68", "5 -0.9", "6 0.28", "7 0.27", "8 0.28", "9 0.28" } }, { 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 { 22, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 11, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }