PC-Compounds ::= { { id { id cid 431734 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12 }, aid2 { 11, 3, 4, 19, 5, 7, 13, 6, 8, 14, 6, 15, 16, 17, 18, 9, 20, 21, 10, 11, 10, 22, 23, 24, 12, 25, 26, 27 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 5, bottom 7, below 13, parity any, type tetrahedral }, tetrahedral { center 4, above 2, top 6, bottom 8, below 14, 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 }, conformers { { x { { -30517, 10, -4 }, { 9932, 10, -4 }, { 21744, 10, -4 }, { 335, 10, -4 }, { 23081, 10, -4 }, { 8966, 10, -4 }, { 2022, 10, -3 }, { -8395, 10, -4 }, { 10026, 10, -4 }, { -4239, 10, -4 }, { -22958, 10, -4 }, { -28195, 10, -4 }, { 30529, 10, -4 }, { -5676, 10, -4 }, { 27493, 10, -4 }, { 29492, 10, -4 }, { 8993, 10, -4 }, { 5475, 10, -4 }, { 12652, 10, -4 }, { 17897, 10, -4 }, { 30018, 10, -4 }, { 10185, 10, -4 }, { 13269, 10, -4 }, { -11501, 10, -4 }, { -22109, 10, -4 }, { -38317, 10, -4 }, { -28593, 10, -4 } }, y { { 798, 10, -3 }, { -10167, 10, -4 }, { -3078, 10, -4 }, { -10414, 10, -4 }, { -7976, 10, -4 }, { -11891, 10, -4 }, { 12139, 10, -4 }, { 1854, 10, -4 }, { 19206, 10, -4 }, { 14604, 10, -4 }, { -1, 10, -2 }, { -12158, 10, -4 }, { -6078, 10, -4 }, { -19501, 10, -4 }, { -539, 10, -4 }, { -16875, 10, -4 }, { -22297, 10, -4 }, { -571, 10, -3 }, { -19799, 10, -4 }, { 14483, 10, -4 }, { 167, 10, -2 }, { 29841, 10, -4 }, { 18861, 10, -4 }, { 22712, 10, -4 }, { -14388, 10, -4 }, { -9989, 10, -4 }, { -20759, 10, -4 } }, z { { 5347, 10, -4 }, { -10768, 10, -4 }, { -5648, 10, -4 }, { 382, 10, -4 }, { 871, 10, -3 }, { 12952, 10, -4 }, { -7097, 10, -4 }, { 468, 10, -4 }, { 1922, 10, -4 }, { 114, 10, -3 }, { -36, 10, -4 }, { -7371, 10, -4 }, { -11485, 10, -4 }, { -519, 10, -4 }, { 15417, 10, -4 }, { 9048, 10, -4 }, { 16421, 10, -4 }, { 21299, 10, -4 }, { -12804, 10, -4 }, { -17577, 10, -4 }, { -5147, 10, -4 }, { -816, 10, -4 }, { 1239, 10, -3 }, { 1331, 10, -4 }, { -16177, 10, -4 }, { -10932, 10, -4 }, { -644, 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 "0006967600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 22634, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 26804, 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 { "12423570 1 10734510598991692374", "12932764 1 18040716948491654823", "14128692 85 18413668015182843337", "15775835 57 18333737935154441093", "16945 1 17894629249282214954", "17990270 104 18343306984872009687", "18185500 45 17972034738986357152", "20653091 64 18336539516504208897", "23552423 10 18334857268283147797", "241688 4 17835255441120259200", "2748010 2 16753819187182851381", "29004967 10 13542467561676187534", "4369600 1 18408893927416335238", "5084963 1 18114738330078160244", "528862 383 17968362554986341840", "528886 8 18130796650099114175", "63268167 104 18409169934646704401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2361, 10, -1 }, { 387, 10, -2 }, { 176, 10, -2 }, { 103, 10, -2 }, { 248, 10, -2 }, { 5, 10, -1 }, { -3, 10, -2 }, { -3, 10, -1 }, { 27, 10, -2 }, { -4, 10, -1 }, { -13, 10, -2 }, { -26, 10, -2 }, { -27, 10, -2 }, { -56, 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 { 489494, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1347, 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 { 3, 8, 9, 1, 2, 4, 6, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.57", "10 -0.29", "11 0.49", "12 0.06", "19 0.36", "2 -0.9", "24 0.15", "3 0.27", "4 0.41", "8 -0.12", "9 0.14" } }, { 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 { 2, 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 1 acceptor", "1 2 cation", "1 2 donor", "5 2 3 4 5 6 rings", "7 2 3 4 7 8 9 10 rings" } } }, count { heavy-atom 12, 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 5 } } }