PC-Compounds ::= { { id { id cid 74162 }, 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 { p, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 2, 3, 4, 5, 6, 7, 26, 8, 9, 12, 10, 11, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -146, 10, -4 }, { 9624, 10, -4 }, { -14686, 10, -4 }, { 4359, 10, -4 }, { -16, 10, -4 }, { 23572, 10, -4 }, { -2128, 10, -3 }, { 26047, 10, -4 }, { 30418, 10, -4 }, { -23539, 10, -4 }, { -34353, 10, -4 }, { 27453, 10, -4 }, { -14937, 10, -4 }, { 36556, 10, -4 }, { 23905, 10, -4 }, { 19832, 10, -4 }, { 41263, 10, -4 }, { 28284, 10, -4 }, { 26641, 10, -4 }, { -31027, 10, -4 }, { -14414, 10, -4 }, { -26904, 10, -4 }, { -39618, 10, -4 }, { -32462, 10, -4 }, { -40942, 10, -4 }, { 1222, 10, -3 } }, y { { -7744, 10, -4 }, { 5161, 10, -4 }, { -2069, 10, -4 }, { -16454, 10, -4 }, { -15396, 10, -4 }, { 3553, 10, -4 }, { 6944, 10, -4 }, { -2635, 10, -4 }, { 17061, 10, -4 }, { 163, 10, -4 }, { 11416, 10, -4 }, { -311, 10, -3 }, { 15775, 10, -4 }, { -1618, 10, -4 }, { -13358, 10, -4 }, { 2027, 10, -4 }, { 16193, 10, -4 }, { 21391, 10, -4 }, { 24155, 10, -4 }, { 5574, 10, -4 }, { 142, 10, -4 }, { -10188, 10, -4 }, { 18632, 10, -4 }, { 16035, 10, -4 }, { 2851, 10, -4 }, { -22276, 10, -4 } }, z { { 2979, 10, -4 }, { 3299, 10, -4 }, { 7302, 10, -4 }, { 15857, 10, -4 }, { -9943, 10, -4 }, { 1362, 10, -4 }, { -1424, 10, -4 }, { -12311, 10, -4 }, { 2793, 10, -4 }, { -14851, 10, -4 }, { 4938, 10, -4 }, { 9147, 10, -4 }, { -2807, 10, -4 }, { -15223, 10, -4 }, { -12252, 10, -4 }, { -20029, 10, -4 }, { 1638, 10, -4 }, { 12624, 10, -4 }, { -4653, 10, -4 }, { -20739, 10, -4 }, { -20876, 10, -4 }, { -13654, 10, -4 }, { -1381, 10, -4 }, { 14688, 10, -4 }, { 6741, 10, -4 }, { 1513, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000121B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -1361, 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 { 20308, 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 16009326318253242665", "12897270 3 16056879156202841296", "12932764 1 18040432166121113695", "14325111 11 18202002144163837477", "14390081 3 18408322176943276521", "15775835 57 18409444791031365132", "170605 34 18411421674610260025", "18186145 218 18411700976133253740", "20201158 50 11959728261331316069", "20361792 2 11671784896347787553", "20645464 45 18261393411842546840", "20653085 51 18201166515294968716", "20828058 19 7853581192570480665", "21028194 46 17676202468136344088", "230 275 17676484999685500652", "23235685 24 18259991457002129189", "29004967 10 11743835876225763350", "5084963 1 18187374258594910327", "81228 2 17463142575239837298", "9939556 21 17489588922285070661" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20675, 10, -2 }, { 515, 10, -2 }, { 153, 10, -2 }, { 13, 10, -1 }, { 61, 10, -2 }, { 3, 10, -2 }, { 2, 10, -2 }, { 287, 10, -2 }, { 83, 10, -2 }, { -48, 10, -2 }, { -2, 10, -1 }, { 15, 10, -2 }, { -51, 10, -2 }, { -6, 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 { 367716, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1361, 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, 21, 18, 22, 6, 19, 16, 2, 10, 14, 5, 17, 9, 20, 11, 4, 13, 8, 15, 12, 7, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1.51", "2 -0.55", "26 0.5", "3 -0.55", "4 -0.77", "5 -0.7", "6 0.28", "7 0.28" } }, { 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 { 4, 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 { "4", "1 4 acceptor", "1 5 acceptor", "3 6 8 9 hydrophobe", "3 7 10 11 hydrophobe" } } }, count { heavy-atom 11, 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 } } }