PC-Compounds ::= { { id { id cid 2266 }, 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, 28, 29 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 12, 28, 13, 29, 12, 13, 6, 7, 14, 15, 8, 16, 17, 9, 18, 19, 10, 20, 21, 11, 22, 23, 12, 24, 25, 13, 26, 27 }, order { single, single, single, single, double, double, single, 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, 27, 28, 29 }, conformers { { x { { 61587, 10, -4 }, { -61728, 10, -4 }, { 50195, 10, -4 }, { -50304, 10, -4 }, { 161, 10, -4 }, { 12833, 10, -4 }, { -12757, 10, -4 }, { 25399, 10, -4 }, { -25415, 10, -4 }, { 38021, 10, -4 }, { -37923, 10, -4 }, { 503, 10, -2 }, { -5037, 10, -3 }, { 199, 10, -4 }, { 255, 10, -4 }, { 13118, 10, -4 }, { 12576, 10, -4 }, { -13049, 10, -4 }, { -12599, 10, -4 }, { 24934, 10, -4 }, { 25723, 10, -4 }, { -24954, 10, -4 }, { -25855, 10, -4 }, { 37992, 10, -4 }, { 38544, 10, -4 }, { -37744, 10, -4 }, { -38436, 10, -4 }, { 69675, 10, -4 }, { -69766, 10, -4 } }, y { { -5503, 10, -4 }, { -5526, 10, -4 }, { 14228, 10, -4 }, { 14103, 10, -4 }, { 1683, 10, -4 }, { -6889, 10, -4 }, { -6533, 10, -4 }, { 1822, 10, -4 }, { 2044, 10, -4 }, { -6682, 10, -4 }, { -6622, 10, -4 }, { 2003, 10, -4 }, { 1872, 10, -4 }, { 8519, 10, -4 }, { 7931, 10, -4 }, { -13403, 10, -4 }, { -13392, 10, -4 }, { -13081, 10, -4 }, { -13076, 10, -4 }, { 8531, 10, -4 }, { 821, 10, -3 }, { 8896, 10, -4 }, { 8275, 10, -4 }, { -12656, 10, -4 }, { -13377, 10, -4 }, { -12442, 10, -4 }, { -13467, 10, -4 }, { 46, 10, -4 }, { 97, 10, -4 } }, z { { 634, 10, -4 }, { 948, 10, -4 }, { 409, 10, -4 }, { -33, 10, -4 }, { -1176, 10, -4 }, { -8, 10, -2 }, { -889, 10, -4 }, { -364, 10, -4 }, { -512, 10, -4 }, { 399, 10, -4 }, { 5, 10, -2 }, { 407, 10, -4 }, { 478, 10, -4 }, { 7407, 10, -4 }, { -10193, 10, -4 }, { -9617, 10, -4 }, { 8028, 10, -4 }, { -9686, 10, -4 }, { 7918, 10, -4 }, { 8308, 10, -4 }, { -9281, 10, -4 }, { 8045, 10, -4 }, { -9531, 10, -4 }, { 9579, 10, -4 }, { -8257, 10, -4 }, { 9776, 10, -4 }, { -8037, 10, -4 }, { 741, 10, -4 }, { 866, 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 "000008DA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 42511, 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 { 30562, 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 { "11287383 113 18410294735078693122", "117890 112 18412545396673420816", "12091667 2 18343019995605716159", "13533116 47 17240473664381986114", "14123238 8 17894348878038246359", "1420 363 18187369830594573387", "14251718 22 18272088314248769403", "14251732 16 18335140959447081035", "14251764 46 18411134736102878307", "17834072 33 18131067168619527398", "17834076 25 18060700593411033727", "187816 3 15123511415086143479", "20281389 69 18408602560819101857", "20621476 66 18058458612810998761", "20645477 70 17774729645542002822", "20767249 213 18342176682607753743", "220451 1 16877943832490125378", "23402539 116 18272645757837722839", "23536379 177 18410855443017001058", "42788 4 18410856559639828559", "8209 1 18410573985151568142" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24406, 10, -2 }, { 1628, 10, -2 }, { 103, 10, -2 }, { 59, 10, -2 }, { 18, 10, -2 }, { 24, 10, -2 }, { 0, 10, 0 }, { 166, 10, -2 }, { -72, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 3, 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 { 455489, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1517, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 60, 7, 8, 78, 4, 73, 52, 22, 102, 88, 83, 6, 79, 24, 75, 91, 100, 12, 44, 71, 3, 35, 94, 69, 96, 21, 40, 81, 84, 29, 55, 101, 15, 28, 19, 67, 34, 2, 51, 89, 25, 13, 31, 76, 9, 97, 48, 27, 98, 14, 56, 20, 82, 47, 99, 50, 68, 103, 23, 43, 74, 5, 49, 62, 57, 53, 54, 33, 58, 63, 10, 90, 72, 36, 38, 16, 85, 59, 64, 80, 46, 18, 42, 93, 37, 39, 77, 32, 41, 11, 30, 70, 45, 95, 86, 87, 66, 17, 61, 65, 92 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.65", "10 0.06", "11 0.06", "12 0.66", "13 0.66", "2 -0.65", "28 0.5", "29 0.5", "3 -0.57", "4 -0.57" } }, { 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 { 8, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 3 12 anion", "3 2 4 13 anion" } } }, count { heavy-atom 13, 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 } } }