PC-Compounds ::= { { id { id cid 60464766 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 26, 27, 23, 31, 34, 32, 35, 11, 12, 13, 19, 23, 58, 25, 27, 10, 11, 14, 36, 10, 12, 15, 37, 38, 39, 40, 41, 42, 43, 16, 44, 45, 46, 47, 48, 49, 50, 51, 17, 18, 19, 20, 21, 52, 53, 54, 22, 55, 22, 56, 57, 24, 25, 59, 60, 26, 61, 28, 29, 30, 31, 62, 33, 63, 32, 33, 64, 65, 66, 67, 68, 69, 70 }, order { single, single, double, single, single, single, single, single, single, single, single, single, 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, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 10, top 11, bottom 14, below 36, parity any, type tetrahedral }, tetrahedral { center 9, above 10, top 12, bottom 15, below 37, parity any, 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, 66, 67, 68, 69, 70 }, conformers { { x { { -29693, 10, -4 }, { 20613, 10, -4 }, { -33342, 10, -4 }, { -58531, 10, -4 }, { 23269, 10, -4 }, { 18576, 10, -4 }, { -16242, 10, -4 }, { 20704, 10, -4 }, { 35161, 10, -4 }, { 26346, 10, -4 }, { 14074, 10, -4 }, { 27825, 10, -4 }, { 1686, 10, -3 }, { 31445, 10, -4 }, { 39423, 10, -4 }, { 26964, 10, -4 }, { 33739, 10, -4 }, { 29506, 10, -4 }, { 31181, 10, -4 }, { 43055, 10, -4 }, { 38822, 10, -4 }, { 45594, 10, -4 }, { 1447, 10, -3 }, { 1134, 10, -4 }, { -10681, 10, -4 }, { -16611, 10, -4 }, { -26333, 10, -4 }, { -34613, 10, -4 }, { -29976, 10, -4 }, { -47255, 10, -4 }, { -37978, 10, -4 }, { -5062, 10, -3 }, { -55258, 10, -4 }, { -20317, 10, -4 }, { -71311, 10, -4 }, { 12985, 10, -4 }, { 44285, 10, -4 }, { 32004, 10, -4 }, { 17936, 10, -4 }, { 5093, 10, -4 }, { 10707, 10, -4 }, { 34824, 10, -4 }, { 19353, 10, -4 }, { 10228, 10, -4 }, { 10106, 10, -4 }, { 27058, 10, -4 }, { 35901, 10, -4 }, { 39507, 10, -4 }, { 46, 10, -1 }, { 44887, 10, -4 }, { 30762, 10, -4 }, { 24308, 10, -4 }, { 31199, 10, -4 }, { 39125, 10, -4 }, { 48402, 10, -4 }, { 40802, 10, -4 }, { 52843, 10, -4 }, { 12734, 10, -4 }, { 164, 10, -4 }, { 1122, 10, -4 }, { -13992, 10, -4 }, { -20056, 10, -4 }, { -51559, 10, -4 }, { -64983, 10, -4 }, { -18268, 10, -4 }, { -12626, 10, -4 }, { -19853, 10, -4 }, { -76232, 10, -4 }, { -77673, 10, -4 }, { -70406, 10, -4 } }, y { { -27346, 10, -4 }, { -39022, 10, -4 }, { 22762, 10, -4 }, { 25365, 10, -4 }, { 11638, 10, -4 }, { -24853, 10, -4 }, { -2293, 10, -3 }, { 12596, 10, -4 }, { 2954, 10, -3 }, { 26873, 10, -4 }, { 9473, 10, -4 }, { 25612, 10, -4 }, { 7939, 10, -4 }, { 2266, 10, -4 }, { 44211, 10, -4 }, { 4632, 10, -4 }, { -7561, 10, -4 }, { 13968, 10, -4 }, { -17713, 10, -4 }, { -10419, 10, -4 }, { 11111, 10, -4 }, { -1084, 10, -4 }, { -34952, 10, -4 }, { -40625, 10, -4 }, { -33947, 10, -4 }, { -37837, 10, -4 }, { -18622, 10, -4 }, { -7258, 10, -4 }, { 2409, 10, -4 }, { -5952, 10, -4 }, { 13386, 10, -4 }, { 14692, 10, -4 }, { 5023, 10, -4 }, { 2068, 10, -3 }, { 25944, 10, -4 }, { 12032, 10, -4 }, { 23489, 10, -4 }, { 28749, 10, -4 }, { 33938, 10, -4 }, { 15693, 10, -4 }, { -975, 10, -4 }, { 27069, 10, -4 }, { 32405, 10, -4 }, { -698, 10, -4 }, { 15892, 10, -4 }, { -7753, 10, -4 }, { 4536, 10, -4 }, { 1905, 10, -4 }, { 46073, 10, -4 }, { 46949, 10, -4 }, { 50858, 10, -4 }, { 2351, 10, -3 }, { -13387, 10, -4 }, { -25284, 10, -4 }, { -1988, 10, -3 }, { 18378, 10, -4 }, { -3309, 10, -4 }, { -22179, 10, -4 }, { -39946, 10, -4 }, { -51336, 10, -4 }, { -46055, 10, -4 }, { 995, 10, -4 }, { -13247, 10, -4 }, { 536, 10, -3 }, { 29056, 10, -4 }, { 20944, 10, -4 }, { 11557, 10, -4 }, { 35069, 10, -4 }, { 17545, 10, -4 }, { 26824, 10, -4 } }, z { { -19298, 10, -4 }, { -1165, 10, -3 }, { 19198, 10, -4 }, { 7738, 10, -4 }, { -801, 10, -3 }, { 6599, 10, -4 }, { 2331, 10, -4 }, { -32799, 10, -4 }, { -2049, 10, -3 }, { -32769, 10, -4 }, { -19274, 10, -4 }, { -7557, 10, -4 }, { 4609, 10, -4 }, { -36355, 10, -4 }, { -20028, 10, -4 }, { 15271, 10, -4 }, { 15202, 10, -4 }, { 25317, 10, -4 }, { 4551, 10, -4 }, { 25183, 10, -4 }, { 35298, 10, -4 }, { 35231, 10, -4 }, { -1823, 10, -4 }, { 265, 10, -3 }, { -3874, 10, -4 }, { -15701, 10, -4 }, { -4907, 10, -4 }, { -1622, 10, -4 }, { 73, 10, -2 }, { -737, 10, -3 }, { 10471, 10, -4 }, { 4722, 10, -4 }, { -4198, 10, -4 }, { 24627, 10, -4 }, { 1429, 10, -4 }, { -40584, 10, -4 }, { -21303, 10, -4 }, { -41976, 10, -4 }, { -32788, 10, -4 }, { -18111, 10, -4 }, { -19408, 10, -4 }, { 75, 10, -3 }, { -5877, 10, -4 }, { 3344, 10, -4 }, { 8059, 10, -4 }, { -36966, 10, -4 }, { -46098, 10, -4 }, { -28966, 10, -4 }, { -11472, 10, -4 }, { -29114, 10, -4 }, { -19147, 10, -4 }, { 25511, 10, -4 }, { -5499, 10, -4 }, { 4411, 10, -4 }, { 25288, 10, -4 }, { 43122, 10, -4 }, { 43006, 10, -4 }, { 14473, 10, -4 }, { 13554, 10, -4 }, { 274, 10, -4 }, { -22213, 10, -4 }, { 11467, 10, -4 }, { -14164, 10, -4 }, { -899, 10, -3 }, { 31378, 10, -4 }, { 16838, 10, -4 }, { 30671, 10, -4 }, { 4954, 10, -4 }, { 4422, 10, -4 }, { -9451, 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 "039A9E7E00000001" }, { 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 { 935016, 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 { 50752, 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 { "10764073 3 18058146377352321258", "11049842 53 18341055202692329118", "11093857 51 18269009608302448774", "11513181 2 17345176818999863311", "11763715 3 16827815195274489410", "12422481 6 17970326162199007707", "12608794 3 17823117008965110327", "12655364 131 16739139470920067376", "12788726 201 17907300201891482607", "13965767 371 18193530342911623778", "15781502 589 18041000614192831253", "16067690 210 17190376933676194644", "16114785 44 16194752524917339522", "19309040 13 17386867156220064629", "20764821 26 18056462083903329939", "21133410 90 16255833839903778286", "21792965 11 17182767205116119757", "21796203 349 17313651686559819136", "23559900 14 17631748092440258381", "245318 6 18410015425234848701", "24941158 1 15864625184858221680", "474144 1 18044646735903272416", "513202 73 17245795219120055138", "513532 50 17489586710387625254", "550186 7 17342928558660436848", "550186 83 17606391060753888314", "5951187 136 16988001570765452537", "9849439 229 18412262870046842573" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69158, 10, -2 }, { 1221, 10, -2 }, { 551, 10, -2 }, { 39, 10, -1 }, { 1612, 10, -2 }, { 27, 10, -1 }, { -21, 10, -2 }, { -103, 10, -1 }, { 401, 10, -2 }, { -15, 10, -2 }, { -285, 10, -2 }, { -696, 10, -2 }, { -235, 10, -2 }, { -538, 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 { 1453439, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3938, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 108, 103, 69, 12, 87, 86, 51, 78, 160, 119, 38, 74, 59, 90, 140, 26, 110, 177, 174, 123, 3, 128, 134, 120, 19, 150, 85, 142, 176, 62, 143, 44, 122, 10, 126, 166, 37, 73, 169, 147, 107, 131, 22, 114, 116, 146, 55, 35, 71, 16, 165, 70, 24, 68, 141, 175, 54, 145, 4, 153, 91, 172, 53, 80, 127, 21, 156, 135, 161, 171, 115, 170, 32, 129, 75, 109, 98, 42, 118, 130, 66, 52, 82, 17, 155, 57, 60, 138, 67, 99, 139, 61, 63, 105, 168, 132, 41, 133, 43, 96, 76, 50, 136, 151, 47, 56, 93, 124, 14, 89, 84, 5, 121, 173, 23, 117, 49, 149, 167, 125, 11, 8, 30, 101, 137, 46, 77, 34, 48, 36, 45, 94, 100, 28, 164, 58, 158, 72, 9, 163, 92, 15, 106, 159, 97, 6, 162, 113, 40, 65, 111, 157, 144, 13, 29, 18, 88, 154, 79, 95, 104, 33, 31, 178, 64, 81, 83, 148, 25, 102, 112, 152, 7, 27, 20, 2, 39 } } } } }, 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 { "39", "1 -0.08", "11 0.27", "12 0.27", "13 0.41", "16 -0.14", "17 -0.14", "18 -0.15", "19 0.44", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.57", "24 0.24", "25 0.05", "26 -0.11", "27 0.33", "28 0.05", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.08", "33 -0.15", "34 0.28", "35 0.28", "4 -0.36", "5 -0.81", "52 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.37", "6 -0.73", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.57" } }, { 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 { 112, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 25 26 27 rings", "6 16 17 18 20 21 22 rings", "6 28 29 30 31 32 33 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }