PC-Compounds ::= { { id { id cid 16693 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { cl, cl, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 11, 11, 11 }, aid2 { 5, 10, 7, 5, 6, 7, 8, 9, 12, 11, 10, 13, 10, 14, 15, 16, 17 }, order { single, single, double, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 8526, 10, -4 }, { -38819, 10, -4 }, { 27488, 10, -4 }, { 6251, 10, -4 }, { -278, 10, -4 }, { -1156, 10, -4 }, { 20793, 10, -4 }, { -14215, 10, -4 }, { -15093, 10, -4 }, { -21624, 10, -4 }, { 28127, 10, -4 }, { 3778, 10, -4 }, { -19328, 10, -4 }, { -20737, 10, -4 }, { 3228, 10, -3 }, { 21334, 10, -4 }, { 3612, 10, -3 } }, y { { -24646, 10, -4 }, { 818, 10, -4 }, { -2544, 10, -4 }, { 236, 10, -3 }, { -9871, 10, -4 }, { 14113, 10, -4 }, { 3354, 10, -4 }, { -1035, 10, -3 }, { 13634, 10, -4 }, { 1403, 10, -4 }, { 11728, 10, -4 }, { 23721, 10, -4 }, { -1988, 10, -3 }, { 2287, 10, -3 }, { 20617, 10, -4 }, { 148, 10, -2 }, { 5725, 10, -4 } }, z { { -2535, 10, -4 }, { -284, 10, -4 }, { 9592, 10, -4 }, { 574, 10, -4 }, { -951, 10, -4 }, { 1828, 10, -4 }, { 905, 10, -4 }, { -1222, 10, -4 }, { 1554, 10, -4 }, { 3, 10, -3 }, { -949, 10, -3 }, { 3062, 10, -4 }, { -2408, 10, -4 }, { 2554, 10, -4 }, { -4678, 10, -4 }, { -17489, 10, -4 }, { -13919, 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 "0000413500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 283885, 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 { 10148, 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 { "10219947 1 18334015003737318453", "12932764 1 17489580135161823273", "13380535 76 18409727361541429275", "14325111 11 18410012143484442381", "14993402 34 18335988661173697853", "15310529 11 17240756315499441405", "15775835 57 18114749342590870916", "161256 15 18198066867504609687", "16945 1 18342457045372687505", "19026448 4 16081083788434533457", "193761 8 17907861699913355185", "20645476 183 17897174717511300766", "20645477 70 18268987588854194423", "21040471 1 18413388743756444626", "21501502 16 18125727785921398313", "23235685 24 18410290332858540469", "23402539 116 18272365425591546236", "23402655 69 18197480858979883773", "23463225 33 18335415734137666386", "23552423 10 18193281797232366983", "241688 4 17544199276940408922", "2748010 2 17979913036331573929", "369184 2 16805318907378802761", "5084963 1 18201726106837126688", "528862 383 18263075539725850531", "528886 8 18411980303626024035", "53812653 8 18410300219694122180", "7364860 26 18057884636927292438" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22425, 10, -2 }, { 467, 10, -2 }, { 191, 10, -2 }, { 77, 10, -2 }, { 196, 10, -2 }, { 102, 10, -2 }, { -2, 10, -2 }, { -102, 10, -2 }, { -2, 10, -1 }, { -58, 10, -2 }, { -18, 10, -2 }, { -38, 10, -2 }, { -6, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 449148, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1349, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.18", "10 0.18", "11 0.06", "12 0.15", "13 0.15", "14 0.15", "2 -0.18", "3 -0.57", "4 0.09", "5 0.18", "6 -0.15", "7 0.42", "8 -0.15", "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 { 1, 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 { "2", "1 3 acceptor", "6 4 5 6 8 9 10 rings" } } }, 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 2 } } }