PC-Compounds ::= { { id { id cid 52782963 }, 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, 58, 59, 60, 61 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 11, 20, 6, 7, 10, 8, 9, 11, 12, 20, 45, 8, 33, 34, 9, 35, 36, 37, 38, 39, 40, 13, 14, 12, 41, 42, 16, 43, 17, 44, 18, 21, 46, 47, 22, 48, 22, 49, 19, 24, 20, 25, 23, 50, 51, 52, 28, 29, 26, 53, 27, 54, 27, 55, 56, 30, 57, 31, 58, 32, 59, 32, 60, 61 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -7722, 10, -4 }, { -20548, 10, -4 }, { 3943, 10, -3 }, { 12181, 10, -4 }, { -21773, 10, -4 }, { 34902, 10, -4 }, { 30045, 10, -4 }, { 1981, 10, -3 }, { 19395, 10, -4 }, { 52411, 10, -4 }, { -1282, 10, -4 }, { -8019, 10, -4 }, { 62837, 10, -4 }, { 54983, 10, -4 }, { -36376, 10, -4 }, { 75837, 10, -4 }, { 67982, 10, -4 }, { -46018, 10, -4 }, { -41572, 10, -4 }, { -27092, 10, -4 }, { -29006, 10, -4 }, { 78409, 10, -4 }, { -19565, 10, -4 }, { -59672, 10, -4 }, { -5078, 10, -3 }, { -6888, 10, -3 }, { -64434, 10, -4 }, { -6282, 10, -4 }, { -24125, 10, -4 }, { 2443, 10, -4 }, { -15401, 10, -4 }, { -2118, 10, -4 }, { 39816, 10, -4 }, { 37456, 10, -4 }, { 35264, 10, -4 }, { 25263, 10, -4 }, { 17294, 10, -4 }, { 16661, 10, -4 }, { 24032, 10, -4 }, { 12392, 10, -4 }, { -4173, 10, -4 }, { -7084, 10, -4 }, { 61196, 10, -4 }, { 47064, 10, -4 }, { -27879, 10, -4 }, { -41782, 10, -4 }, { -29236, 10, -4 }, { 83964, 10, -4 }, { 69984, 10, -4 }, { -3633, 10, -3 }, { -23466, 10, -4 }, { 8853, 10, -3 }, { -63309, 10, -4 }, { -47474, 10, -4 }, { -79512, 10, -4 }, { -71605, 10, -4 }, { -2647, 10, -4 }, { -34456, 10, -4 }, { 12781, 10, -4 }, { -18952, 10, -4 }, { 4674, 10, -4 } }, y { { -8248, 10, -4 }, { -14013, 10, -4 }, { -7455, 10, -4 }, { -1363, 10, -3 }, { -23801, 10, -4 }, { -21365, 10, -4 }, { 3116, 10, -4 }, { -22296, 10, -4 }, { -2329, 10, -4 }, { -4335, 10, -4 }, { -15533, 10, -4 }, { -27387, 10, -4 }, { -13219, 10, -4 }, { 7673, 10, -4 }, { 105, 10, -2 }, { -10093, 10, -4 }, { 10799, 10, -4 }, { -811, 10, -4 }, { -14002, 10, -4 }, { -1728, 10, -3 }, { 14213, 10, -4 }, { 1917, 10, -4 }, { 25876, 10, -4 }, { 1997, 10, -4 }, { -24385, 10, -4 }, { -8388, 10, -4 }, { -21578, 10, -4 }, { 23647, 10, -4 }, { 38884, 10, -4 }, { 34426, 10, -4 }, { 49664, 10, -4 }, { 47436, 10, -4 }, { -27563, 10, -4 }, { -25427, 10, -4 }, { 11308, 10, -4 }, { 7173, 10, -4 }, { -19234, 10, -4 }, { -32697, 10, -4 }, { -5956, 10, -4 }, { 561, 10, -3 }, { -29541, 10, -4 }, { -36148, 10, -4 }, { -22581, 10, -4 }, { 1474, 10, -3 }, { -25892, 10, -4 }, { 19393, 10, -4 }, { 8468, 10, -4 }, { -16991, 10, -4 }, { 20136, 10, -4 }, { 16588, 10, -4 }, { 5641, 10, -4 }, { 4352, 10, -4 }, { 12217, 10, -4 }, { -34719, 10, -4 }, { -6203, 10, -4 }, { -29663, 10, -4 }, { 13564, 10, -4 }, { 40748, 10, -4 }, { 32688, 10, -4 }, { 59795, 10, -4 }, { 5583, 10, -3 } }, z { { 20211, 10, -4 }, { -15943, 10, -4 }, { 1929, 10, -4 }, { 9492, 10, -4 }, { 5069, 10, -4 }, { 2734, 10, -4 }, { 5794, 10, -4 }, { 481, 10, -4 }, { 15288, 10, -4 }, { -2043, 10, -4 }, { 12627, 10, -4 }, { 616, 10, -3 }, { 591, 10, -4 }, { -8655, 10, -4 }, { -7956, 10, -4 }, { -3385, 10, -4 }, { -12632, 10, -4 }, { -6451, 10, -4 }, { -556, 10, -3 }, { -6076, 10, -4 }, { 5052, 10, -4 }, { -9997, 10, -4 }, { 3428, 10, -4 }, { -5944, 10, -4 }, { -4159, 10, -4 }, { -4543, 10, -4 }, { -3651, 10, -4 }, { -2, 10, -2 }, { 5555, 10, -4 }, { -1698, 10, -4 }, { 4056, 10, -4 }, { 429, 10, -4 }, { -4865, 10, -4 }, { 12599, 10, -4 }, { 10889, 10, -4 }, { -3205, 10, -4 }, { -9745, 10, -4 }, { 1776, 10, -4 }, { 24545, 10, -4 }, { 18078, 10, -4 }, { -3821, 10, -4 }, { 12625, 10, -4 }, { 5855, 10, -4 }, { -10979, 10, -4 }, { 12917, 10, -4 }, { -11504, 10, -4 }, { -1602, 10, -3 }, { -1305, 10, -4 }, { -17808, 10, -4 }, { 12887, 10, -4 }, { 8882, 10, -4 }, { -13093, 10, -4 }, { -6597, 10, -4 }, { -3496, 10, -4 }, { -4143, 10, -4 }, { -2569, 10, -4 }, { -1972, 10, -4 }, { 8364, 10, -4 }, { -4537, 10, -4 }, { 5706, 10, -4 }, { -743, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0325677300000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1021403, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40597, 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 { "10 15 11963390756777187822", "10190206 1 18336272267229426284", "10454371 7 18411709755790315964", "10670039 82 18409727327292025512", "10871710 139 18338515214852056209", "11211813 163 18194693566880372662", "11513181 2 18123761854936422222", "12166972 35 17895192233373764198", "12788726 201 18336820905602744450", "13631057 29 18341049636177375304", "13673619 4 17704349983003382904", "13761468 95 18189606142819331214", "14028597 1 17750495331075762290", "14068700 675 18409167722913153324", "14294032 229 18269845207122338064", "14394314 77 18410299069213164133", "14400156 266 18059852845469029485", "14856354 85 18341333382975755263", "14931854 50 18260537944530378743", "14955137 171 18340202011965645051", "15082195 135 18188219797108846396", "15183329 4 18410294709868532842", "15264996 163 18188489068891979436", "15276724 80 18413110533102740932", "15297060 5 18129664093589204977", "15400415 2 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"2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63186, 10, -2 }, { 1826, 10, -2 }, { 51, 10, -1 }, { 117, 10, -2 }, { 2222, 10, -2 }, { 802, 10, -2 }, { 18, 10, -2 }, { -897, 10, -2 }, { -777, 10, -2 }, { -474, 10, -2 }, { 72, 10, -2 }, { 32, 10, -2 }, { -24, 10, -2 }, { -139, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 13542, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3465, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 145, 131, 19, 88, 144, 113, 66, 76, 15, 24, 61, 95, 122, 106, 143, 127, 116, 35, 43, 50, 136, 85, 36, 125, 63, 137, 89, 110, 74, 27, 3, 26, 69, 72, 81, 8, 98, 96, 130, 14, 112, 71, 105, 120, 141, 28, 147, 115, 10, 142, 146, 139, 103, 123, 78, 90, 33, 64, 118, 132, 11, 129, 84, 12, 47, 107, 25, 124, 117, 119, 13, 1, 54, 55, 86, 91, 52, 58, 87, 29, 111, 30, 39, 114, 60, 140, 150, 57, 82, 51, 73, 92, 62, 94, 56, 44, 49, 100, 109, 104, 32, 38, 138, 149, 121, 133, 101, 23, 40, 75, 34, 21, 37, 2, 41, 42, 68, 99, 6, 83, 135, 5, 80, 108, 102, 48, 9, 148, 46, 7, 22, 65, 134, 31, 45, 20, 67, 59, 128, 93, 16, 18, 53, 70, 126, 97, 79, 17, 77 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "47", "1 -0.57", "10 0.1", "11 0.57", "12 0.36", "13 -0.15", "14 -0.15", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.09", "2 -0.57", "20 0.54", "21 0.14", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.84", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.66", "43 0.15", "44 0.15", "45 0.37", "48 0.15", "49 0.15", "5 -0.73", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.37", "60 0.15", "61 0.15", "7 0.37", "8 0.3", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 5 donor", "6 10 13 14 16 17 22 rings", "6 18 19 24 25 26 27 rings", "6 23 28 29 30 31 32 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 32, 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 } } }