PC-Compounds ::= { { id { id cid 10836 }, 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 { 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, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 2, 8, 18, 3, 5, 12, 4, 13, 14, 6, 7, 15, 16, 17, 9, 19, 10, 20, 21, 22, 23, 11, 24, 11, 25, 26 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 5, bottom 3, below 12, parity counterclockwise, 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 { { -32594, 10, -4 }, { -18554, 10, -4 }, { -9478, 10, -4 }, { 5243, 10, -4 }, { -15928, 10, -4 }, { 1129, 10, -3 }, { 12439, 10, -4 }, { -35611, 10, -4 }, { 2489, 10, -3 }, { 26039, 10, -4 }, { 32264, 10, -4 }, { -16793, 10, -4 }, { -11574, 10, -4 }, { -11325, 10, -4 }, { -6049, 10, -4 }, { -16621, 10, -4 }, { -23206, 10, -4 }, { -38534, 10, -4 }, { 5629, 10, -4 }, { 7714, 10, -4 }, { -46498, 10, -4 }, { -3218, 10, -3 }, { -31721, 10, -4 }, { 29737, 10, -4 }, { 31784, 10, -4 }, { 42853, 10, -4 } }, y { { 1452, 10, -4 }, { 2856, 10, -4 }, { -2401, 10, -4 }, { -1763, 10, -4 }, { 17557, 10, -4 }, { -12584, 10, -4 }, { 9629, 10, -4 }, { -12371, 10, -4 }, { -11997, 10, -4 }, { 10217, 10, -4 }, { -596, 10, -4 }, { -295, 10, -3 }, { -12882, 10, -4 }, { 3172, 10, -4 }, { 1897, 10, -3 }, { 23868, 10, -4 }, { 21299, 10, -4 }, { 4416, 10, -4 }, { -21496, 10, -4 }, { 18091, 10, -4 }, { -13618, 10, -4 }, { -15083, 10, -4 }, { -19462, 10, -4 }, { -20413, 10, -4 }, { 1909, 10, -3 }, { -138, 10, -4 } }, z { { -484, 10, -4 }, { -4459, 10, -4 }, { 6811, 10, -4 }, { 3513, 10, -4 }, { -7726, 10, -4 }, { -2684, 10, -4 }, { 6746, 10, -4 }, { 284, 10, -3 }, { -5727, 10, -4 }, { 3702, 10, -4 }, { -2534, 10, -4 }, { -13614, 10, -4 }, { 9244, 10, -4 }, { 16104, 10, -4 }, { -12217, 10, -4 }, { 1204, 10, -4 }, { -15024, 10, -4 }, { -8229, 10, -4 }, { -5239, 10, -4 }, { 11649, 10, -4 }, { 302, 10, -3 }, { 12869, 10, -4 }, { -4546, 10, -4 }, { -10589, 10, -4 }, { 6198, 10, -4 }, { -4903, 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 "00002A5400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 215113, 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 { 15223, 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 { "10608611 8 18410568474809098377", "12897270 3 18409443670187065861", "12932764 1 18115028498168930739", "14325111 11 18412825797871156857", "14993402 34 14779266418914809330", "15219456 202 18412541002911210521", "15310529 11 18343015562729838527", "15775835 57 18131350860021019500", "16945 1 18131340912987447044", "17844478 74 18410015442145783393", "18175812 5 18411136956959562759", "19973954 147 18337388240702281588", "20201158 50 18412545396647053547", "20645477 70 18131347462892059079", "21293036 1 18343591750278868244", "21501502 16 18190459367973843584", "22802520 49 18267299824787186916", "23402539 116 17968085447748661022", "23402655 69 18272084976864099237", "5084963 1 18409451379627085864", "57812782 119 18408880733050007054", "8030462 33 17167861920119184273" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22139, 10, -2 }, { 563, 10, -2 }, { 152, 10, -2 }, { 84, 10, -2 }, { 22, 10, -1 }, { 17, 10, -2 }, { 0, 10, 0 }, { -97, 10, -2 }, { 24, 10, -2 }, { 16, 10, -2 }, { 21, 10, -2 }, { -1, 10, -2 }, { 9, 10, -2 }, { 72, 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 { 443145, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1314, 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 "2010.05.05" }, value ivec { 1, 3, 2, 4, 5, 7, 6 } } } } }, 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 -0.9", "10 -0.15", "11 -0.15", "18 0.36", "19 0.15", "2 0.27", "20 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.14", "4 -0.14", "6 -0.15", "7 -0.15", "8 0.27", "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 { 3, 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 { "3", "1 1 cation", "1 1 donor", "6 4 6 7 9 10 11 rings" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }