PC-Compounds ::= { { id { id cid 68782178 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, element { o, o, o, o, o, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 32, 32, 33, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 40, 40 }, aid2 { 26, 27, 28, 35, 31, 36, 33, 37, 34, 38, 14, 15, 16, 11, 18, 52, 19, 23, 24, 18, 19, 18, 25, 12, 13, 41, 14, 42, 43, 15, 44, 45, 46, 47, 48, 49, 17, 50, 51, 20, 21, 22, 28, 53, 29, 54, 25, 30, 26, 55, 56, 27, 57, 58, 32, 59, 60, 61, 62, 31, 31, 63, 33, 64, 34, 65, 34, 39, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 40, 77, 78, 79 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 51251, 10, -4 }, { -79423, 10, -4 }, { -88695, 10, -4 }, { 81624, 10, -4 }, { 70263, 10, -4 }, { -27355, 10, -4 }, { 7344, 10, -4 }, { 43507, 10, -4 }, { 25256, 10, -4 }, { 27899, 10, -4 }, { -1744, 10, -4 }, { -6017, 10, -4 }, { -14, 10, -1 }, { -15651, 10, -4 }, { -2336, 10, -3 }, { -36716, 10, -4 }, { -50557, 10, -4 }, { 2076, 10, -3 }, { 38363, 10, -4 }, { -58728, 10, -4 }, { -55205, 10, -4 }, { 46826, 10, -4 }, { 43275, 10, -4 }, { 42795, 10, -4 }, { 40955, 10, -4 }, { 53488, 10, -4 }, { 53028, 10, -4 }, { -71547, 10, -4 }, { -68026, 10, -4 }, { 60487, 10, -4 }, { -76197, 10, -4 }, { 4911, 10, -3 }, { 68402, 10, -4 }, { 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-47594, 10, -4 }, { -36794, 10, -4 }, { -35832, 10, -4 }, { -45933, 10, -4 }, { 31412, 10, -4 }, { -9469, 10, -4 }, { 35855, 10, -4 }, { -9562, 10, -4 }, { -24722, 10, -4 }, { 22326, 10, -4 }, { 31625, 10, -4 }, { 26315, 10, -4 }, { -7573, 10, -4 }, { -10285, 10, -4 }, { -3257, 10, -4 }, { 50295, 10, -4 }, { 35423, 10, -4 }, { 46058, 10, -4 }, { -33007, 10, -4 }, { -26854, 10, -4 }, { -13031, 10, -4 } }, z { { 5301, 10, -4 }, { -403, 10, -4 }, { 11182, 10, -4 }, { -9152, 10, -4 }, { -10496, 10, -4 }, { -2353, 10, -4 }, { 7651, 10, -4 }, { 4067, 10, -4 }, { 5913, 10, -4 }, { 1711, 10, -4 }, { 11312, 10, -4 }, { -1146, 10, -4 }, { 18473, 10, -4 }, { -9993, 10, -4 }, { 8939, 10, -4 }, { -11056, 10, -4 }, { -5155, 10, -4 }, { 4982, 10, -4 }, { 3221, 10, -4 }, { -5501, 10, -4 }, { 668, 10, -4 }, { -272, 10, -4 }, { -8019, 10, -4 }, { 16748, 10, -4 }, { -916, 10, -4 }, { -6704, 10, -4 }, { 16741, 10, -4 }, { -24, 10, -4 }, { 6142, 10, -4 }, { -304, 10, -3 }, { 5797, 10, -4 }, { -4381, 10, -4 }, { -6476, 10, -4 }, { -7147, 10, -4 }, { -13276, 10, -4 }, { 16939, 10, -4 }, { -8232, 10, -4 }, { 177, 10, -4 }, { -12487, 10, -4 }, { -19734, 10, -4 }, { 18341, 10, -4 }, { -7131, 10, -4 }, { 2041, 10, -4 }, { 23138, 10, -4 }, { 26573, 10, -4 }, { -14533, 10, -4 }, { -18178, 10, -4 }, { 14823, 10, -4 }, { 5429, 10, -4 }, { -20706, 10, -4 }, { -13557, 10, -4 }, { 6613, 10, -4 }, { -9963, 10, -4 }, { 1002, 10, -4 }, { -9168, 10, -4 }, { -1698, 10, -3 }, { 25216, 10, -4 }, { 17897, 10, -4 }, { -1514, 10, -3 }, { -6734, 10, -4 }, { 16847, 10, -4 }, { 2567, 10, -3 }, { 10496, 10, -4 }, { -234, 10, -3 }, { -4965, 10, -4 }, { -20799, 10, -4 }, { -16168, 10, -4 }, { 20727, 10, -4 }, { 944, 10, -3 }, { 25523, 10, -4 }, { 1977, 10, -4 }, { -15592, 10, -4 }, { -10696, 10, -4 }, { -4091, 10, -4 }, { 5568, 10, -4 }, { 7061, 10, -4 }, { -5604, 10, -4 }, { -18713, 10, -4 }, { -26751, 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 "0419886200000004" }, { 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 { 1573713, 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 { 71089, 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 { "10299344 5 18342738525214058141", "10411042 1 17902791857174731914", "10677351 14 18335136458933298063", "11181472 205 18269846332446077817", "11672396 167 18266729209066845519", "12089408 11 18272655670812750005", "1361 4 18411134749600112707", "13782708 43 17896318026344741619", "13835254 42 18114461137670186908", "15183329 4 17632297856912711057", "15276724 80 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"Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "46", "1 -0.56", "10 -0.62", "11 0.37", "14 0.27", "15 0.27", "16 0.41", "17 -0.14", "18 0.72", "19 0.41", "2 -0.36", "20 -0.15", "21 -0.15", "23 0.37", "24 0.37", "25 0.31", "26 0.28", "27 0.28", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 0.08", "34 0.08", "35 0.42", "36 0.28", "37 0.28", "38 0.28", "39 -0.29", "4 -0.36", "40 -0.3", "5 -0.36", "52 0.4", "53 0.15", "54 0.15", "6 -0.81", "63 0.15", "64 0.15", "65 0.15", "7 -0.87", "77 0.15", "78 0.15", "79 0.15", "8 -0.84", "9 -0.62" } }, { 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 { 134, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 40 hydrophobe", "1 5 acceptor", "1 6 cation", "1 7 donor", "4 7 9 10 18 cation", "6 1 8 23 24 26 27 rings", "6 17 20 21 28 29 31 rings", "6 22 25 30 32 33 34 rings", "6 6 11 12 13 14 15 rings", "6 9 10 18 19 22 25 rings" } } }, count { heavy-atom 40, 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 4 } } }