PC-Compounds ::= { { id { id cid 60193574 }, 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, 62, 63, 64, 65 }, element { o, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 21, 55, 22, 27, 30, 9, 10, 14, 12, 18, 22, 17, 20, 24, 22, 28, 54, 9, 10, 12, 13, 32, 33, 34, 35, 14, 15, 16, 36, 37, 38, 17, 19, 39, 40, 16, 41, 42, 43, 44, 18, 21, 45, 20, 23, 25, 46, 47, 26, 48, 49, 50, 51, 27, 52, 27, 53, 29, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, double, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 5, top 21, bottom 17, below 45, parity counterclockwise, type tetrahedral } }, 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, 62, 63, 64, 65 }, conformers { { x { { -33614, 10, -4 }, { -39219, 10, -4 }, { 51886, 10, -4 }, { 3584, 10, -4 }, { -22352, 10, -4 }, { 5131, 10, -4 }, { -42386, 10, -4 }, { -646, 10, -4 }, { 8657, 10, -4 }, { -762, 10, -4 }, { 15318, 10, -4 }, { -13934, 10, -4 }, { 5559, 10, -4 }, { 11871, 10, -4 }, { 27524, 10, -4 }, { 27374, 10, -4 }, { -2537, 10, -4 }, { -1715, 10, -3 }, { 18477, 10, -4 }, { 17958, 10, -4 }, { -20109, 10, -4 }, { -34953, 10, -4 }, { 30601, 10, -4 }, { 51, 10, -3 }, { 28981, 10, -4 }, { 41694, 10, -4 }, { 4089, 10, -3 }, { -5552, 10, -3 }, { -54972, 10, -4 }, { 50425, 10, -4 }, { -48287, 10, -4 }, { 19414, 10, -4 }, { 6472, 10, -4 }, { -10543, 10, -4 }, { 635, 10, -3 }, { 6608, 10, -4 }, { -12147, 10, -4 }, { -19146, 10, -4 }, { 6531, 10, -4 }, { 20966, 10, -4 }, { 26999, 10, -4 }, { 33773, 10, -4 }, { 33477, 10, -4 }, { 26771, 10, -4 }, { -2181, 10, -3 }, { -13949, 10, -4 }, { -18573, 10, -4 }, { 31518, 10, -4 }, { 4895, 10, -4 }, { -1034, 10, -3 }, { 3683, 10, -4 }, { 27815, 10, -4 }, { 51012, 10, -4 }, { -39364, 10, -4 }, { -35336, 10, -4 }, { -61229, 10, -4 }, { -60587, 10, -4 }, { -49541, 10, -4 }, { -65176, 10, -4 }, { 60107, 10, -4 }, { 48121, 10, -4 }, { 43164, 10, -4 }, { -48658, 10, -4 }, { -37769, 10, -4 }, { -53372, 10, -4 } }, y { { -23191, 10, -4 }, { 15499, 10, -4 }, { -30153, 10, -4 }, { 3181, 10, -3 }, { 552, 10, -4 }, { -24413, 10, -4 }, { -6793, 10, -4 }, { 1186, 10, -3 }, { 2313, 10, -3 }, { 19921, 10, -4 }, { 52864, 10, -4 }, { 11429, 10, -4 }, { -2313, 10, -4 }, { 40361, 10, -4 }, { 5308, 10, -3 }, { 60771, 10, -4 }, { -13236, 10, -4 }, { -13377, 10, -4 }, { -68, 10, -2 }, { -20801, 10, -4 }, { -19, 10, -1 }, { 3914, 10, -4 }, { -739, 10, -4 }, { -38102, 10, -4 }, { -28903, 10, -4 }, { -8734, 10, -4 }, { -22605, 10, -4 }, { -5054, 10, -4 }, { -2635, 10, -4 }, { -44308, 10, -4 }, { -14035, 10, -4 }, { 21231, 10, -4 }, { 2687, 10, -3 }, { 20972, 10, -4 }, { 16405, 10, -4 }, { 5846, 10, -3 }, { 9325, 10, -4 }, { 21045, 10, -4 }, { 43394, 10, -4 }, { 35184, 10, -4 }, { 58702, 10, -4 }, { 44248, 10, -4 }, { 57074, 10, -4 }, { 7157, 10, -3 }, { -19641, 10, -4 }, { -2769, 10, -3 }, { -1156, 10, -3 }, { 10045, 10, -4 }, { -43985, 10, -4 }, { -38634, 10, -4 }, { -42017, 10, -4 }, { -39642, 10, -4 }, { -3963, 10, -4 }, { -16351, 10, -4 }, { -26678, 10, -4 }, { -14147, 10, -4 }, { 3312, 10, -4 }, { 6659, 10, -4 }, { -1328, 10, -4 }, { -48722, 10, -4 }, { -47475, 10, -4 }, { -48098, 10, -4 }, { -1213, 10, -3 }, { -15107, 10, -4 }, { -23534, 10, -4 } }, z { { -23195, 10, -4 }, { -1868, 10, -4 }, { 8827, 10, -4 }, { 44, 10, -3 }, { -7644, 10, -4 }, { -4187, 10, -4 }, { 2599, 10, -4 }, { -5232, 10, -4 }, { -10374, 10, -4 }, { 8017, 10, -4 }, { 835, 10, -4 }, { -13052, 10, -4 }, { -3928, 10, -4 }, { 8257, 10, -4 }, { -7891, 10, -4 }, { 4992, 10, -4 }, { -5942, 10, -4 }, { -8986, 10, -4 }, { -191, 10, -4 }, { -63, 10, -3 }, { -22868, 10, -4 }, { -2254, 10, -4 }, { 3719, 10, -4 }, { -5232, 10, -4 }, { 2355, 10, -4 }, { 674, 10, -3 }, { 6018, 10, -4 }, { 838, 10, -3 }, { 23416, 10, -4 }, { 7911, 10, -4 }, { 30968, 10, -4 }, { -9931, 10, -4 }, { -20439, 10, -4 }, { 12833, 10, -4 }, { 15611, 10, -4 }, { -2372, 10, -4 }, { -23662, 10, -4 }, { -12539, 10, -4 }, { 17353, 10, -4 }, { 11588, 10, -4 }, { -17135, 10, -4 }, { -8387, 10, -4 }, { 13139, 10, -4 }, { 4404, 10, -4 }, { -1356, 10, -4 }, { -25322, 10, -4 }, { -30752, 10, -4 }, { 4537, 10, -4 }, { 2871, 10, -4 }, { -4257, 10, -4 }, { -14929, 10, -4 }, { 1682, 10, -4 }, { 968, 10, -3 }, { 1366, 10, -4 }, { -32107, 10, -4 }, { 6205, 10, -4 }, { 3448, 10, -4 }, { 25506, 10, -4 }, { 27196, 10, -4 }, { 10496, 10, -4 }, { -2319, 10, -4 }, { 15184, 10, -4 }, { 41742, 10, -4 }, { 28137, 10, -4 }, { 29033, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967B2600000001" }, { 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 { 891009, 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 { 61078, 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 { "10074138 170 17614831916730896800", "1100329 8 18267585904586238020", "12422481 6 17770792216734855283", "12788726 201 17471832733041316969", "13009979 54 18117846495538234622", "13140716 1 17904760329930436854", "13540713 5 17986948755777775623", "138480 1 18339063961448797948", "140371 6 17760654667755083436", "14363568 33 18336553797439669252", "14713325 29 17762051039485766290", "14790565 3 17905891727153585196", "14955137 171 18410300176770615159", "15230672 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}, { -593, 10, -2 }, { -625, 10, -2 }, { -1455, 10, -2 }, { -66, 10, -2 }, { 316, 10, -2 }, { -88, 10, -2 }, { -142, 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 { 128202, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3374, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 9, 10, 11, 18, 14, 19, 7, 16, 8, 15, 6, 5, 2, 17, 12, 13, 3 } } } } }, 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 { "38", "1 -0.68", "10 0.21", "11 -0.19", "12 0.3", "13 -0.16", "14 0.37", "15 -0.2", "16 -0.2", "17 -0.33", "18 0.48", "2 -0.57", "20 -0.15", "21 0.28", "22 0.69", "23 -0.15", "24 0.26", "25 -0.15", "26 -0.15", "27 0.08", "28 0.3", "3 -0.36", "30 0.28", "36 0.1", "4 -0.69", "41 0.1", "42 0.1", "43 0.1", "44 0.1", "48 0.15", "5 -0.66", "52 0.15", "53 0.15", "54 0.37", "55 0.4", "6 0.05", "7 -0.73", "8 0.16", "9 0.21" } }, { 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 { 98, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 cation", "1 6 cation", "1 7 donor", "4 4 8 9 10 rings", "5 6 13 17 19 20 rings", "6 19 20 23 25 26 27 rings", "6 5 8 12 13 17 18 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }