PC-Compounds ::= { { id { id cid 67561910 }, 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 }, element { cl, s, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 31, 32, 32, 33, 33 }, aid2 { 34, 31, 34, 18, 9, 30, 13, 14, 15, 10, 18, 45, 19, 21, 23, 20, 56, 57, 26, 11, 12, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 43, 16, 17, 44, 46, 47, 48, 49, 50, 51, 19, 20, 22, 22, 24, 25, 26, 52, 53, 27, 54, 28, 55, 29, 28, 58, 59, 30, 60, 31, 32, 33, 61, 34, 62 }, order { single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 6674, 10, -3 }, { 37088, 10, -4 }, { -15323, 10, -4 }, { 6915, 10, -4 }, { 27311, 10, -4 }, { -6285, 10, -4 }, { -28202, 10, -4 }, { -36907, 10, -4 }, { -6597, 10, -4 }, { 4569, 10, -4 }, { 8059, 10, -4 }, { 16963, 10, -4 }, { 15312, 10, -4 }, { 23915, 10, -4 }, { 34403, 10, -4 }, { 24531, 10, -4 }, { 42356, 10, -4 }, { -15426, 10, -4 }, { -26144, 10, -4 }, { -35588, 10, -4 }, { -38867, 10, -4 }, { -43711, 10, -4 }, { -20304, 10, -4 }, { -44539, 10, -4 }, { -54755, 10, -4 }, { -7015, 10, -4 }, { -55484, 10, -4 }, { -6053, 10, -3 }, { 5799, 10, -4 }, { 14195, 10, -4 }, { 28356, 10, -4 }, { 36685, 10, -4 }, { 50418, 10, -4 }, { 52062, 10, -4 }, { 1208, 10, -4 }, { -1013, 10, -4 }, { 14517, 10, -4 }, { 24057, 10, -4 }, { 14359, 10, -4 }, { 17898, 10, -4 }, { 7981, 10, -4 }, { 17497, 10, -4 }, { 33085, 10, -4 }, { 41654, 10, -4 }, { -6994, 10, -4 }, { 18654, 10, -4 }, { 17784, 10, -4 }, { 30197, 10, -4 }, { 36015, 10, -4 }, { 4902, 10, -3 }, { 48641, 10, -4 }, { -1887, 10, -3 }, { -26018, 10, -4 }, { -40703, 10, -4 }, { -58813, 10, -4 }, { -44103, 10, -4 }, { -30768, 10, -4 }, { -60117, 10, -4 }, { -69049, 10, -4 }, { 8383, 10, -4 }, { 33292, 10, -4 }, { 58631, 10, -4 } }, y { { -29486, 10, -4 }, { -27915, 10, -4 }, { 10682, 10, -4 }, { -25532, 10, -4 }, { 29128, 10, -4 }, { 20115, 10, -4 }, { -7408, 10, -4 }, { 25645, 10, -4 }, { -2397, 10, -3 }, { 27085, 10, -4 }, { 40024, 10, -4 }, { 18177, 10, -4 }, { 37339, 10, -4 }, { 16219, 10, -4 }, { 27089, 10, -4 }, { 23637, 10, -4 }, { 39643, 10, -4 }, { 12401, 10, -4 }, { 6103, 10, -4 }, { 12318, 10, -4 }, { -10082, 10, -4 }, { 2197, 10, -4 }, { -17444, 10, -4 }, { -22307, 10, -4 }, { 2304, 10, -4 }, { -20122, 10, -4 }, { -21952, 10, -4 }, { -9849, 10, -4 }, { -19094, 10, -4 }, { -22599, 10, -4 }, { -23282, 10, -4 }, { -2054, 10, -3 }, { -22265, 10, -4 }, { -26259, 10, -4 }, { 29667, 10, -4 }, { 45884, 10, -4 }, { 46176, 10, -4 }, { 22836, 10, -4 }, { 8431, 10, -4 }, { 47097, 10, -4 }, { 32674, 10, -4 }, { 10115, 10, -4 }, { 10474, 10, -4 }, { 18915, 10, -4 }, { 20554, 10, -4 }, { 32212, 10, -4 }, { 15396, 10, -4 }, { 20279, 10, -4 }, { 48249, 10, -4 }, { 42462, 10, -4 }, { 37806, 10, -4 }, { -14145, 10, -4 }, { -2676, 10, -3 }, { -31815, 10, -4 }, { 11651, 10, -4 }, { 29664, 10, -4 }, { 3242, 10, -3 }, { -31274, 10, -4 }, { -9828, 10, -4 }, { -16236, 10, -4 }, { -17418, 10, -4 }, { -20635, 10, -4 } }, z { { 11342, 10, -4 }, { 11251, 10, -4 }, { -27991, 10, -4 }, { 8549, 10, -4 }, { 3151, 10, -4 }, { -8834, 10, -4 }, { -6865, 10, -4 }, { 1975, 10, -4 }, { 5705, 10, -4 }, { -1536, 10, -3 }, { -7967, 10, -4 }, { -16493, 10, -4 }, { 5257, 10, -4 }, { -2983, 10, -4 }, { 15781, 10, -4 }, { 26894, 10, -4 }, { 19221, 10, -4 }, { -1583, 10, -3 }, { -7698, 10, -4 }, { 143, 10, -4 }, { 142, 10, -3 }, { 5979, 10, -4 }, { -137, 10, -2 }, { 5188, 10, -4 }, { 1473, 10, -3 }, { -7083, 10, -4 }, { 13874, 10, -4 }, { 18584, 10, -4 }, { -12768, 10, -4 }, { -2528, 10, -4 }, { -273, 10, -3 }, { -13354, 10, -4 }, { -9971, 10, -4 }, { 3109, 10, -4 }, { -25477, 10, -4 }, { -6046, 10, -4 }, { -14372, 10, -4 }, { -23461, 10, -4 }, { -20754, 10, -4 }, { 9507, 10, -4 }, { 11926, 10, -4 }, { 3471, 10, -4 }, { -4771, 10, -4 }, { 14723, 10, -4 }, { 129, 10, -3 }, { 3036, 10, -3 }, { 24393, 10, -4 }, { 35677, 10, -4 }, { 21568, 10, -4 }, { 1099, 10, -3 }, { 28011, 10, -4 }, { -24046, 10, -4 }, { -14319, 10, -4 }, { 1657, 10, -4 }, { 18495, 10, -4 }, { 7908, 10, -4 }, { -245, 10, -3 }, { 17007, 10, -4 }, { 25333, 10, -4 }, { -22862, 10, -4 }, { -23153, 10, -4 }, { -16835, 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 "0406E9B600000001" }, { 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 { 484025, 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 { 66064, 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 { "11421498 54 17896600566653041202", "12156800 1 16626904329784446752", "12166972 35 17168440272374748206", "12422481 6 18262502818784887849", "12788726 201 18193848037969708814", "12925494 130 18339647729425630185", "13140716 1 18336546002052681549", "13383661 66 11893629973071631944", "14040221 10 17128775359846626505", "14363568 33 18412256234406623616", "14849402 71 18337963397437703938", "14955137 171 18199199403125713174", "15064986 96 18265312027970712985", "15927050 60 17905065980935763582", "21033648 29 17630876110899955947", "23559900 14 18333455335655765551", "392239 28 18042981877661985994", "4112364 45 16917068880069949435", "469060 322 17827376392540906824", "5776283 40 17831887981019471588", "6287921 2 18340764961243937003", "6371380 46 18048587119654129861", "6823239 73 18186799153979182001" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66878, 10, -2 }, { 1264, 10, -2 }, { 577, 10, -2 }, { 208, 10, -2 }, { 331, 10, -2 }, { 408, 10, -2 }, { -16, 10, -2 }, { -96, 10, -1 }, { -76, 10, -1 }, { -769, 10, -2 }, { -129, 10, -2 }, { -24, 10, -2 }, { 103, 10, -2 }, { 217, 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 { 1432889, 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 { 3754, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 34, 6, 61, 93, 99, 5, 10, 87, 89, 59, 45, 27, 32, 49, 91, 29, 38, 19, 77, 86, 97, 94, 85, 11, 83, 2, 20, 36, 39, 84, 55, 78, 71, 73, 63, 81, 22, 57, 50, 80, 51, 100, 3, 62, 92, 16, 101, 30, 40, 33, 18, 17, 47, 43, 13, 48, 68, 26, 98, 70, 12, 66, 21, 74, 31, 53, 56, 60, 28, 37, 9, 69, 79, 58, 96, 65, 23, 75, 64, 72, 46, 52, 15, 42, 24, 95, 44, 8, 67, 54, 35, 14, 25, 90, 88, 4, 41, 76, 7, 82 } } } } }, 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 -0.12", "10 0.3", "13 0.27", "14 0.27", "15 0.27", "18 0.71", "19 -0.24", "2 -0.08", "20 0.08", "21 -0.15", "23 0.44", "24 -0.15", "25 -0.15", "26 0.11", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.14", "31 0.04", "32 -0.15", "33 -0.15", "34 0.16", "4 -0.02", "45 0.37", "5 -0.81", "54 0.15", "55 0.15", "56 0.4", "57 0.4", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "7 0.05", "8 -0.88", "9 -0.41" } }, { 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 { 82, 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 { "13", "1 3 acceptor", "1 5 cation", "1 6 donor", "1 7 cation", "1 8 cation", "1 8 donor", "1 9 acceptor", "3 15 16 17 hydrophobe", "5 2 31 32 33 34 rings", "5 4 9 26 29 30 rings", "5 7 19 20 21 22 rings", "6 21 22 24 25 27 28 rings", "6 5 10 11 12 13 14 rings" } } }, count { heavy-atom 34, 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 5 } } }