PC-Compounds ::= { { id { id cid 53383129 }, 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 }, element { 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, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 10, 18, 9, 17, 18, 10, 11, 38, 19, 20, 7, 8, 9, 31, 8, 32, 33, 34, 35, 10, 36, 12, 13, 37, 14, 39, 40, 15, 41, 42, 16, 43, 44, 16, 45, 46, 47, 48, 19, 21, 20, 22, 23, 24, 49, 25, 50, 26, 27, 25, 51, 52, 28, 53, 29, 54, 30, 55, 30, 56, 57 }, order { double, double, 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, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 6, bottom 10, below 36, 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 }, conformers { { x { { -19045, 10, -4 }, { 10616, 10, -4 }, { -4442, 10, -4 }, { -23117, 10, -4 }, { 16358, 10, -4 }, { -10689, 10, -4 }, { -7514, 10, -4 }, { -19848, 10, -4 }, { -15182, 10, -4 }, { -19102, 10, -4 }, { -2778, 10, -3 }, { -38342, 10, -4 }, { -16096, 10, -4 }, { -32361, 10, -4 }, { -10153, 10, -4 }, { -20832, 10, -4 }, { -6328, 10, -4 }, { 7689, 10, -4 }, { 4248, 10, -4 }, { 18163, 10, -4 }, { -1829, 10, -3 }, { 2763, 10, -4 }, { 3096, 10, -3 }, { -1966, 10, -3 }, { -9128, 10, -4 }, { 30955, 10, -4 }, { 43016, 10, -4 }, { 43007, 10, -4 }, { 55068, 10, -4 }, { 55064, 10, -4 }, { -4569, 10, -4 }, { 729, 10, -4 }, { -8872, 10, -4 }, { -29426, 10, -4 }, { -19896, 10, -4 }, { -24364, 10, -4 }, { -32492, 10, -4 }, { -22343, 10, -4 }, { -43209, 10, -4 }, { -4617, 10, -3 }, { -8205, 10, -4 }, { -19647, 10, -4 }, { -28843, 10, -4 }, { -40157, 10, -4 }, { -2427, 10, -4 }, { -5198, 10, -4 }, { -24699, 10, -4 }, { -16354, 10, -4 }, { -26978, 10, -4 }, { 10929, 10, -4 }, { -28956, 10, -4 }, { -10166, 10, -4 }, { 21635, 10, -4 }, { 43158, 10, -4 }, { 43004, 10, -4 }, { 64456, 10, -4 }, { 64448, 10, -4 } }, y { { -7127, 10, -4 }, { 707, 10, -4 }, { 10836, 10, -4 }, { -986, 10, -3 }, { 9517, 10, -4 }, { 19117, 10, -4 }, { 33732, 10, -4 }, { 29321, 10, -4 }, { 11563, 10, -4 }, { -2742, 10, -4 }, { -23533, 10, -4 }, { -26264, 10, -4 }, { -33391, 10, -4 }, { -26817, 10, -4 }, { -33933, 10, -4 }, { -36774, 10, -4 }, { 16483, 10, -4 }, { 4987, 10, -4 }, { 15819, 10, -4 }, { 4192, 10, -4 }, { 22775, 10, -4 }, { 21446, 10, -4 }, { -2785, 10, -4 }, { 28338, 10, -4 }, { 27687, 10, -4 }, { -16291, 10, -4 }, { 4159, 10, -4 }, { -22853, 10, -4 }, { -2401, 10, -4 }, { -15908, 10, -4 }, { 13404, 10, -4 }, { 376, 10, -2 }, { 3864, 10, -3 }, { 31271, 10, -4 }, { 30231, 10, -4 }, { 16096, 10, -4 }, { -24891, 10, -4 }, { -546, 10, -3 }, { -35866, 10, -4 }, { -1859, 10, -3 }, { -30792, 10, -4 }, { -43418, 10, -4 }, { -16873, 10, -4 }, { -29659, 10, -4 }, { -41695, 10, -4 }, { -24416, 10, -4 }, { -46945, 10, -4 }, { -36411, 10, -4 }, { 23798, 10, -4 }, { 20947, 10, -4 }, { 3319, 10, -3 }, { 32005, 10, -4 }, { -21837, 10, -4 }, { 14694, 10, -4 }, { -33373, 10, -4 }, { 3007, 10, -4 }, { -21017, 10, -4 } }, z { { -28588, 10, -4 }, { -18549, 10, -4 }, { -3906, 10, -4 }, { -5893, 10, -4 }, { 15124, 10, -4 }, { -25877, 10, -4 }, { -2465, 10, -3 }, { -31972, 10, -4 }, { -13746, 10, -4 }, { -171, 10, -2 }, { -6536, 10, -4 }, { 4225, 10, -4 }, { -5481, 10, -4 }, { 18283, 10, -4 }, { 8592, 10, -4 }, { 1911, 10, -3 }, { 9004, 10, -4 }, { -7446, 10, -4 }, { 18141, 10, -4 }, { 3463, 10, -4 }, { 12821, 10, -4 }, { 309, 10, -2 }, { 823, 10, -4 }, { 25552, 10, -4 }, { 34595, 10, -4 }, { -2662, 10, -4 }, { 1806, 10, -4 }, { -5162, 10, -4 }, { -694, 10, -4 }, { -4178, 10, -4 }, { -32754, 10, -4 }, { -30517, 10, -4 }, { -15094, 10, -4 }, { -27309, 10, -4 }, { -42767, 10, -4 }, { -10086, 10, -4 }, { -1635, 10, -3 }, { 3222, 10, -4 }, { 2088, 10, -4 }, { 3909, 10, -4 }, { -1264, 10, -3 }, { -8186, 10, -4 }, { 21274, 10, -4 }, { 25445, 10, -4 }, { 901, 10, -3 }, { 10879, 10, -4 }, { 17714, 10, -4 }, { 29105, 10, -4 }, { 6459, 10, -4 }, { 38068, 10, -4 }, { 28387, 10, -4 }, { 44504, 10, -4 }, { -3411, 10, -4 }, { 4479, 10, -4 }, { -7863, 10, -4 }, { 65, 10, -4 }, { -6124, 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 "032E8FD900000001" }, { 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 { 85391, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40627, 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 14832238621471957238", "11421498 54 16893747366983132203", "11443803 9 17026252441744954612", "11488393 25 17028820136444996748", "12156800 1 17550161009396286375", "12788726 201 17916860206006661434", "13135754 10 17984174545753658750", "14022347 108 17534312778048555223", "14844126 61 17488730165503025058", "17974551 9 17983589769145659435", "20101258 96 17418370303528746024", "35225 105 18128818551730283707", "376196 1 15978370461468516576", "394222 165 16973629656657958501", "469060 322 17458929079352678242", "484985 159 18200035019320754126", "497634 4 18339377313830983524", "5080951 261 18261954047273079794", "9981440 41 16699766732063520710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5907, 10, -1 }, { 727, 10, -2 }, { 497, 10, -2 }, { 345, 10, -2 }, { 1355, 10, -2 }, { 206, 10, -2 }, { -4, 10, -1 }, { 601, 10, -2 }, { 47, 10, -2 }, { -528, 10, -2 }, { -112, 10, -2 }, { -316, 10, -2 }, { -411, 10, -2 }, { 129, 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 { 1282367, 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 { 3187, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 31, 35, 25, 11, 5, 13, 6, 20, 28, 19, 36, 10, 33, 7, 26, 30, 17, 8, 32, 3, 21, 38, 34, 9, 22, 12, 37, 15, 29, 23, 2, 18, 24, 16, 27, 4 } } } } }, 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 { "40", "1 -0.57", "10 0.57", "11 0.3", "17 0.12", "18 0.63", "19 0.18", "2 -0.57", "20 0.36", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.48", "30 -0.15", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "38 0.37", "4 -0.73", "49 0.15", "5 -0.63", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.19", "7 -0.2", "8 -0.2", "9 0.46" } }, { 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 { 78, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "6 11 12 13 14 15 16 rings", "6 17 19 21 22 24 25 rings", "6 23 26 27 28 29 30 rings", "6 3 5 17 18 19 20 rings" } } }, count { heavy-atom 30, 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 2 } } }