PC-Compounds ::= { { id { id cid 53383459 }, 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 }, element { f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 20, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 37, 37, 37 }, aid2 { 38, 38, 38, 16, 19, 22, 14, 15, 19, 16, 17, 18, 20, 21, 22, 27, 53, 12, 13, 16, 39, 14, 40, 41, 15, 42, 43, 44, 45, 46, 47, 20, 22, 48, 21, 23, 25, 24, 26, 28, 49, 30, 31, 50, 51, 52, 29, 54, 32, 55, 56, 29, 57, 58, 33, 59, 34, 60, 35, 61, 62, 36, 63, 36, 64, 37, 65, 66, 38, 67, 68, 69 }, order { single, single, single, double, double, double, 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, double, single, single, double, single, single, double, 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 } }, stereo { tetrahedral { center 17, above 8, top 20, bottom 22, below 48, 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 }, conformers { { x { { 61676, 10, -4 }, { 47667, 10, -4 }, { 58396, 10, -4 }, { -38814, 10, -4 }, { -47985, 10, -4 }, { -4572, 10, -4 }, { -41532, 10, -4 }, { -15513, 10, -4 }, { 9738, 10, -4 }, { 4508, 10, -4 }, { -28966, 10, -4 }, { -42475, 10, -4 }, { -26808, 10, -4 }, { -43945, 10, -4 }, { -28592, 10, -4 }, { -28294, 10, -4 }, { -327, 10, -3 }, { -13544, 10, -4 }, { -50246, 10, -4 }, { 8741, 10, -4 }, { -794, 10, -4 }, { -1216, 10, -4 }, { -2368, 10, -3 }, { 19921, 10, -4 }, { -63174, 10, -4 }, { 1527, 10, -4 }, { 732, 10, -3 }, { -21226, 10, -4 }, { -8633, 10, -4 }, { 17313, 10, -4 }, { 32951, 10, -4 }, { 21275, 10, -4 }, { 27734, 10, -4 }, { 43373, 10, -4 }, { 32337, 10, -4 }, { 40764, 10, -4 }, { 46133, 10, -4 }, { 51905, 10, -4 }, { -21575, 10, -4 }, { -43605, 10, -4 }, { -50723, 10, -4 }, { -34084, 10, -4 }, { -16932, 10, -4 }, { -53827, 10, -4 }, { -3657, 10, -3 }, { -27601, 10, -4 }, { -20802, 10, -4 }, { -4965, 10, -4 }, { -33535, 10, -4 }, { -6115, 10, -3 }, { -69123, 10, -4 }, { -68968, 10, -4 }, { 6903, 10, -4 }, { 11335, 10, -4 }, { -18, 10, -3 }, { 6211, 10, -4 }, { -29153, 10, -4 }, { -6715, 10, -4 }, { 7358, 10, -4 }, { 35234, 10, -4 }, { 22582, 10, -4 }, { 22184, 10, -4 }, { 25486, 10, -4 }, { 53496, 10, -4 }, { 31441, 10, -4 }, { 31359, 10, -4 }, { 53888, 10, -4 }, { 47547, 10, -4 }, { 47575, 10, -4 } }, y { { -24501, 10, -4 }, { -38902, 10, -4 }, { -2527, 10, -3 }, { 15217, 10, -4 }, { -47361, 10, -4 }, { 23309, 10, -4 }, { -30466, 10, -4 }, { 15624, 10, -4 }, { 23519, 10, -4 }, { 2078, 10, -4 }, { -4445, 10, -4 }, { -714, 10, -3 }, { -13836, 10, -4 }, { -21875, 10, -4 }, { -28424, 10, -4 }, { 9763, 10, -4 }, { 8576, 10, -4 }, { 29068, 10, -4 }, { -40262, 10, -4 }, { 12075, 10, -4 }, { 32703, 10, -4 }, { 12335, 10, -4 }, { 3878, 10, -3 }, { 2217, 10, -4 }, { -42041, 10, -4 }, { 45796, 10, -4 }, { 3077, 10, -4 }, { 51796, 10, -4 }, { 55307, 10, -4 }, { -11457, 10, -4 }, { 6706, 10, -4 }, { 8559, 10, -4 }, { -20642, 10, -4 }, { -2478, 10, -4 }, { -334, 10, -4 }, { -16152, 10, -4 }, { 5056, 10, -4 }, { -25976, 10, -4 }, { -6417, 10, -4 }, { -905, 10, -4 }, { -45, 10, -2 }, { -11456, 10, -4 }, { -12482, 10, -4 }, { -23527, 10, -4 }, { -24633, 10, -4 }, { -34884, 10, -4 }, { -31372, 10, -4 }, { -208, 10, -3 }, { 36848, 10, -4 }, { -44755, 10, -4 }, { -32884, 10, -4 }, { -50129, 10, -4 }, { -6644, 10, -4 }, { 48618, 10, -4 }, { 9565, 10, -4 }, { -6953, 10, -4 }, { 59216, 10, -4 }, { 6542, 10, -3 }, { -15524, 10, -4 }, { 17311, 10, -4 }, { 9494, 10, -4 }, { 18641, 10, -4 }, { -31252, 10, -4 }, { 1113, 10, -4 }, { -999, 10, -4 }, { -10505, 10, -4 }, { -1437, 10, -4 }, { 15109, 10, -4 }, { 5517, 10, -4 } }, z { { 2878, 10, -4 }, { 11195, 10, -4 }, { 24303, 10, -4 }, { 5591, 10, -4 }, { 13291, 10, -4 }, { -20367, 10, -4 }, { -1291, 10, -4 }, { 2668, 10, -4 }, { 13089, 10, -4 }, { -2332, 10, -3 }, { -2528, 10, -4 }, { -9208, 10, -4 }, { 9372, 10, -4 }, { -1295, 10, -3 }, { 5254, 10, -4 }, { 2156, 10, -4 }, { -1594, 10, -4 }, { 734, 10, -3 }, { 3458, 10, -4 }, { 7082, 10, -4 }, { 1201, 10, -3 }, { -15993, 10, -4 }, { 7113, 10, -4 }, { 8429, 10, -4 }, { -4095, 10, -4 }, { 16475, 10, -4 }, { -37459, 10, -4 }, { 11553, 10, -4 }, { 16251, 10, -4 }, { 7539, 10, -4 }, { 10581, 10, -4 }, { -40245, 10, -4 }, { 8803, 10, -4 }, { 11845, 10, -4 }, { -34522, 10, -4 }, { 10956, 10, -4 }, { -37967, 10, -4 }, { 12307, 10, -4 }, { -10339, 10, -4 }, { -18161, 10, -4 }, { -2457, 10, -4 }, { 17254, 10, -4 }, { 13895, 10, -4 }, { -17278, 10, -4 }, { -20582, 10, -4 }, { 14034, 10, -4 }, { -1877, 10, -4 }, { -971, 10, -4 }, { 3031, 10, -4 }, { -1449, 10, -3 }, { -3599, 10, -4 }, { 465, 10, -4 }, { -18707, 10, -4 }, { 20238, 10, -4 }, { -42115, 10, -4 }, { -41712, 10, -4 }, { 11212, 10, -4 }, { 19706, 10, -4 }, { 6234, 10, -4 }, { 11229, 10, -4 }, { -51093, 10, -4 }, { -36014, 10, -4 }, { 8155, 10, -4 }, { 13501, 10, -4 }, { -23623, 10, -4 }, { -3849, 10, -3 }, { -33781, 10, -4 }, { -33872, 10, -4 }, { -48808, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E912300000004" }, { 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 { 997112, 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 { 50777, 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 { "10258939 38 17771942478212951860", "10305334 12 17049063876289273226", "107951 10 17481698663783345424", "11049842 53 17403484886971875204", "11377469 6 17677341493616354521", "11763715 3 18337684086729060232", "12107183 9 18271253824343028027", "12166972 35 17822003250720167655", "12633046 712 18337375141500078021", "12788726 201 18194146069575762369", "14068700 675 18114170922344870006", "14856354 85 18199181785818366826", "15324884 4 17059503915484039788", "15400415 2 17404296305595893568", "15775530 1 17128748889926919900", "15927050 60 17335612013194733545", "16090146 7 17974850571465589405", "19315092 285 18262241122654814980", "21716022 299 17968949719643547230", "22182313 1 16700329695155584204", "23559900 14 18195786674389864729", "24893989 43 17050774123698686743", "4616759 239 17769345281519391458", "613672 6 18052221194392977747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72267, 10, -2 }, { 1135, 10, -2 }, { 728, 10, -2 }, { 328, 10, -2 }, { 161, 10, -2 }, { 602, 10, -2 }, { 525, 10, -2 }, { -2074, 10, -2 }, { -176, 10, -2 }, { 629, 10, -2 }, { -576, 10, -2 }, { -559, 10, -2 }, { -6, 10, -2 }, { -246, 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 { 1543747, 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 { 3995, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 34, 32, 49, 30, 21, 11, 28, 33, 44, 36, 15, 23, 41, 12, 7, 43, 46, 8, 27, 24, 40, 50, 35, 10, 39, 3, 42, 31, 37, 16, 18, 19, 29, 5, 6, 47, 38, 25, 48, 22, 26, 45, 20, 1, 13, 9, 17, 14, 2 } } } } }, 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 { "42", "1 -0.34", "10 -0.73", "11 0.06", "14 0.3", "15 0.3", "16 0.57", "17 0.42", "18 0.12", "19 0.57", "2 -0.34", "20 0.3", "21 0.18", "22 0.57", "23 -0.15", "24 0.09", "25 0.06", "26 -0.15", "27 0.3", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "33 -0.15", "34 -0.15", "36 -0.14", "38 1.16", "4 -0.57", "49 0.15", "5 -0.57", "53 0.37", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "63 0.15", "64 0.15", "7 -0.66", "8 -0.48", "9 -0.63" } }, { 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 { 116, 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 10 donor", "1 37 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 acceptor", "6 18 21 23 26 28 29 rings", "6 24 30 31 33 34 36 rings", "6 7 11 12 13 14 15 rings", "6 8 9 17 18 20 21 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }