PC-Compounds ::= { { id { id cid 5537 }, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, element { o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 16, 16, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 12, 17, 28, 18, 29, 7, 9, 12, 12, 15, 19, 15, 20, 8, 31, 32, 10, 33, 34, 11, 13, 11, 14, 16, 15, 35, 17, 36, 18, 37, 18, 38, 39, 40, 21, 22, 24, 26, 25, 27, 24, 25, 30, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -5391, 10, -4 }, { 53004, 10, -4 }, { 30209, 10, -4 }, { 5101, 10, -4 }, { -18691, 10, -4 }, { -31797, 10, -4 }, { 18388, 10, -4 }, { 2821, 10, -3 }, { 4266, 10, -4 }, { 28698, 10, -4 }, { 16923, 10, -4 }, { -6216, 10, -4 }, { -766, 10, -3 }, { 40707, 10, -4 }, { -20187, 10, -4 }, { 17766, 10, -4 }, { 41243, 10, -4 }, { 29809, 10, -4 }, { -30545, 10, -4 }, { -31614, 10, -4 }, { -31591, 10, -4 }, { -31461, 10, -4 }, { -31258, 10, -4 }, { -31411, 10, -4 }, { -31282, 10, -4 }, { -31737, 10, -4 }, { -31463, 10, -4 }, { 61648, 10, -4 }, { 2739, 10, -3 }, { -31058, 10, -4 }, { 17663, 10, -4 }, { 2189, 10, -3 }, { 25079, 10, -4 }, { 38093, 10, -4 }, { -801, 10, -3 }, { 49673, 10, -4 }, { 912, 10, -3 }, { -29883, 10, -4 }, { -306, 10, -2 }, { -39869, 10, -4 }, { -31349, 10, -4 }, { -31118, 10, -4 }, { -21999, 10, -4 }, { -3394, 10, -3 }, { -39481, 10, -4 }, { -39203, 10, -4 }, { -21703, 10, -4 }, { -33578, 10, -4 }, { 64753, 10, -4 }, { 56703, 10, -4 }, { 7054, 10, -3 }, { 28196, 10, -4 }, { 34611, 10, -4 }, { 17216, 10, -4 }, { -20727, 10, -4 }, { -36196, 10, -4 }, { -36175, 10, -4 } }, y { { -47685, 10, -4 }, { 15779, 10, -4 }, { 28415, 10, -4 }, { -27023, 10, -4 }, { -28657, 10, -4 }, { -9092, 10, -4 }, { -33288, 10, -4 }, { -26114, 10, -4 }, { -13114, 10, -4 }, { -11571, 10, -4 }, { -521, 10, -3 }, { -3537, 10, -3 }, { -6997, 10, -4 }, { -4423, 10, -4 }, { -14823, 10, -4 }, { 8287, 10, -4 }, { 8997, 10, -4 }, { 15317, 10, -4 }, { -37202, 10, -4 }, { 492, 10, -3 }, { 11312, 10, -4 }, { 12451, 10, -4 }, { 32779, 10, -4 }, { 25244, 10, -4 }, { 26383, 10, -4 }, { 3471, 10, -4 }, { 5842, 10, -4 }, { 1558, 10, -3 }, { 38119, 10, -4 }, { 47675, 10, -4 }, { -43791, 10, -4 }, { -33177, 10, -4 }, { -26958, 10, -4 }, { -30743, 10, -4 }, { 3773, 10, -4 }, { -9385, 10, -4 }, { 13583, 10, -4 }, { -43434, 10, -4 }, { -43784, 10, -4 }, { -31526, 10, -4 }, { 30269, 10, -4 }, { 32296, 10, -4 }, { -1221, 10, -4 }, { 9835, 10, -4 }, { -4269, 10, -4 }, { -1887, 10, -4 }, { 1333, 10, -4 }, { 12993, 10, -4 }, { 5332, 10, -4 }, { 20028, 10, -4 }, { 21486, 10, -4 }, { 48052, 10, -4 }, { 37395, 10, -4 }, { 36827, 10, -4 }, { 51285, 10, -4 }, { 51283, 10, -4 }, { 52106, 10, -4 } }, z { { 2237, 10, -4 }, { -3024, 10, -4 }, { 6549, 10, -4 }, { 795, 10, -4 }, { 1527, 10, -4 }, { 642, 10, -4 }, { 893, 10, -4 }, { -8263, 10, -4 }, { 557, 10, -4 }, { -4492, 10, -4 }, { -62, 10, -4 }, { 1569, 10, -4 }, { 4, 10, -2 }, { -5611, 10, -4 }, { 849, 10, -4 }, { 3769, 10, -4 }, { -1968, 10, -4 }, { 2797, 10, -4 }, { 2208, 10, -4 }, { -26, 10, -4 }, { -12422, 10, -4 }, { 11712, 10, -4 }, { -1346, 10, -4 }, { -13081, 10, -4 }, { 11051, 10, -4 }, { -25138, 10, -4 }, { 2511, 10, -3 }, { 8323, 10, -4 }, { -351, 10, -3 }, { -2046, 10, -4 }, { -2132, 10, -4 }, { 11299, 10, -4 }, { -18739, 10, -4 }, { -7276, 10, -4 }, { -291, 10, -4 }, { -9251, 10, -4 }, { 77, 10, -2 }, { 11186, 10, -4 }, { -6541, 10, -4 }, { 2484, 10, -4 }, { -22726, 10, -4 }, { 20176, 10, -4 }, { -26857, 10, -4 }, { -33779, 10, -4 }, { -24871, 10, -4 }, { 25659, 10, -4 }, { 27158, 10, -4 }, { 33137, 10, -4 }, { 10597, 10, -4 }, { 17015, 10, -4 }, { 5957, 10, -4 }, { 989, 10, -4 }, { -11705, 10, -4 }, { -7338, 10, -4 }, { -2229, 10, -4 }, { -11022, 10, -4 }, { 6566, 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 "000015A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1154657, 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 { 35578, 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 { "10439779 11 18339062831956925440", "10670039 82 17831030383419205468", "1100329 8 18194684753080434634", "12107183 9 18189599568052998186", "12156800 1 15174758148802360671", "12173636 292 18410015407917985639", "12788726 201 18117826909965599707", "12925494 130 17832994841299529689", "13140716 1 17832714847484720562", "138480 1 17257370739522566299", "14466204 15 18193267503976864626", "14713325 29 18337677541246503890", "14790565 3 18409452466992536900", "15081414 286 17405152824599951331", "15320467 1 18410576171380534476", "19611394 137 16168345751695366274", "19930381 70 18193272997477711497", "20764821 26 18192708951827549484", "21033648 144 18272092686546387612", "21133410 90 15323024070324591009", "21860390 5 17767682759022576774", "21864079 5 18266457603349207969", "22122407 14 17477781082901723841", "23559900 14 18272096007258130078", "283562 15 18337669844929438019", "350125 39 18194970862115282874", "3886686 26 18047998997029093954", "469060 322 18121235413439111435", "474 4 18195801865304146327", "50150288 127 16556255377693125513", "5081480 168 16984370909918457060", "508706 21 18412542128493809616", "6287921 2 18262534683073754660", "6371009 1 18338501049859886500", "9981440 41 18335693902190045689" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58483, 10, -2 }, { 957, 10, -2 }, { 613, 10, -2 }, { 135, 10, -2 }, { 846, 10, -2 }, { 159, 10, -2 }, { 4, 10, -2 }, { -85, 10, -1 }, { -12, 10, -2 }, { -175, 10, -2 }, { -17, 10, -2 }, { -172, 10, -2 }, { -46, 10, -2 }, { 83, 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 { 127539, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3208, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 -0.14", "11 0.03", "12 0.69", "13 -0.14", "14 -0.15", "15 0.5", "16 -0.15", "17 0.08", "18 0.08", "19 0.3", "2 -0.36", "20 0.18", "21 -0.14", "22 -0.14", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.14", "27 0.14", "28 0.28", "29 0.28", "3 -0.36", "30 0.14", "35 0.15", "36 0.15", "37 0.15", "4 -0.47", "41 0.15", "42 0.15", "5 -0.42", "6 -0.63", "7 0.3", "8 0.14", "9 0.08" } }, { 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 { 34, 10, -1 } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "6 10 11 14 16 17 18 rings", "6 20 21 22 23 24 25 rings", "6 4 5 9 12 13 15 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 30, 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 } } }