PC-Compounds ::= { { id { id cid 44202189 }, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 6, 8, 13, 9, 20, 21, 26, 48, 49, 6, 11, 12, 10, 8, 13, 16, 17, 14, 15, 13, 30, 14, 31, 15, 32, 33, 34, 18, 35, 19, 36, 19, 22, 37, 38, 39, 40, 41, 42, 43, 24, 24, 25, 27, 26, 44, 28, 29, 45, 29, 46, 47 }, order { single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, triple, single, double, single, single, single, double, double, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 19834, 10, -4 }, { 2267, 10, -4 }, { 83439, 10, -4 }, { -89809, 10, -4 }, { 41936, 10, -4 }, { 27345, 10, -4 }, { -497, 10, -4 }, { 6155, 10, -4 }, { 69502, 10, -4 }, { 22113, 10, -4 }, { 49915, 10, -4 }, { 47741, 10, -4 }, { 7439, 10, -4 }, { 63698, 10, -4 }, { 61523, 10, -4 }, { -14456, 10, -4 }, { -1136, 10, -4 }, { -21723, 10, -4 }, { -15081, 10, -4 }, { 91821, 10, -4 }, { 89573, 10, -4 }, { -36009, 10, -4 }, { -62318, 10, -4 }, { -48019, 10, -4 }, { -69051, 10, -4 }, { -82995, 10, -4 }, { -69529, 10, -4 }, { -90207, 10, -4 }, { -83472, 10, -4 }, { 28197, 10, -4 }, { 45564, 10, -4 }, { 41662, 10, -4 }, { 69468, 10, -4 }, { 65556, 10, -4 }, { -19664, 10, -4 }, { 3955, 10, -4 }, { -20644, 10, -4 }, { 10237, 10, -3 }, { 91264, 10, -4 }, { 89022, 10, -4 }, { 100427, 10, -4 }, { 85732, 10, -4 }, { 87932, 10, -4 }, { -63451, 10, -4 }, { -64425, 10, -4 }, { -101075, 10, -4 }, { -89087, 10, -4 }, { -99918, 10, -4 }, { -84591, 10, -4 } }, y { { -7137, 10, -4 }, { 29623, 10, -4 }, { -4185, 10, -4 }, { 1883, 10, -3 }, { 2252, 10, -4 }, { 4517, 10, -4 }, { 6154, 10, -4 }, { -6095, 10, -4 }, { -2033, 10, -4 }, { 16881, 10, -4 }, { 7255, 10, -4 }, { -4896, 10, -4 }, { 18537, 10, -4 }, { 5115, 10, -4 }, { -7039, 10, -4 }, { 6614, 10, -4 }, { -17987, 10, -4 }, { -5297, 10, -4 }, { -17572, 10, -4 }, { 99, 10, -3 }, { -11532, 10, -4 }, { -4929, 10, -4 }, { -4256, 10, -4 }, { -4621, 10, -4 }, { 7049, 10, -4 }, { 7399, 10, -4 }, { -15214, 10, -4 }, { -3558, 10, -4 }, { -14865, 10, -4 }, { 25856, 10, -4 }, { 12806, 10, -4 }, { -8843, 10, -4 }, { 9203, 10, -4 }, { -12652, 10, -4 }, { 16162, 10, -4 }, { -27586, 10, -4 }, { -26916, 10, -4 }, { -1518, 10, -4 }, { 11921, 10, -4 }, { -3293, 10, -4 }, { -12343, 10, -4 }, { -21781, 10, -4 }, { -6501, 10, -4 }, { 15613, 10, -4 }, { -241, 10, -2 }, { -3408, 10, -4 }, { -23397, 10, -4 }, { 19084, 10, -4 }, { 26777, 10, -4 } }, z { { -213, 10, -4 }, { -24, 10, -3 }, { 588, 10, -4 }, { 8259, 10, -4 }, { 6, 10, -4 }, { -191, 10, -4 }, { -363, 10, -4 }, { -331, 10, -4 }, { 384, 10, -4 }, { -145, 10, -4 }, { -10285, 10, -4 }, { 10485, 10, -4 }, { -253, 10, -4 }, { -10095, 10, -4 }, { 10673, 10, -4 }, { -479, 10, -4 }, { -411, 10, -4 }, { -561, 10, -4 }, { -525, 10, -4 }, { -10044, 10, -4 }, { 11472, 10, -4 }, { -689, 10, -4 }, { -922, 10, -4 }, { -796, 10, -4 }, { 3706, 10, -4 }, { 3585, 10, -4 }, { -5669, 10, -4 }, { -1162, 10, -4 }, { -5787, 10, -4 }, { -5, 10, -4 }, { -18562, 10, -4 }, { 18592, 10, -4 }, { -18331, 10, -4 }, { 19044, 10, -4 }, { -504, 10, -4 }, { -384, 10, -4 }, { -588, 10, -4 }, { -8469, 10, -4 }, { -10559, 10, -4 }, { -19733, 10, -4 }, { 102, 10, -2 }, { 11992, 10, -4 }, { 21066, 10, -4 }, { 7416, 10, -4 }, { -9308, 10, -4 }, { -1308, 10, -4 }, { -9482, 10, -4 }, { 8176, 10, -4 }, { 11707, 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 "02A278CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1031943, 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 { 457, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release 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uintvec, release "2010.05.05" }, value ivec { 1, 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 { "43", "1 -0.16", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.47", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.07", "19 -0.15", "2 -0.57", "20 0.37", "21 0.37", "22 -0.07", "23 0.07", "24 -0.07", "25 -0.15", "26 0.1", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.84", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.9", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.4", "49 0.4", "5 0.03", "6 0.05", "7 0.09", "8 0.08", "9 0.1" } }, { 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 { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "6 1 6 7 8 10 13 rings", "6 23 25 26 27 28 29 rings", "6 5 9 11 12 14 15 rings", "6 7 8 16 17 18 19 rings" } } }, count { heavy-atom 29, 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 } } }