PC-Compounds ::= { { id { id cid 56118402 }, 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 }, element { f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 19, 11, 5, 11, 35, 20, 21, 42, 6, 7, 10, 8, 27, 28, 9, 29, 30, 9, 31, 32, 33, 34, 12, 13, 14, 16, 36, 17, 37, 15, 38, 39, 18, 20, 19, 40, 19, 41, 21, 22, 23, 24, 25, 43, 44, 45, 46, 26, 47, 26, 48, 49 }, order { single, double, single, single, single, 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, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 20919, 10, -4 }, { 2256, 10, -4 }, { 13426, 10, -4 }, { -42129, 10, -4 }, { 2649, 10, -3 }, { 32488, 10, -4 }, { 36723, 10, -4 }, { 37467, 10, -4 }, { 40822, 10, -4 }, { 24986, 10, -4 }, { 2326, 10, -4 }, { 27804, 10, -4 }, { 20796, 10, -4 }, { -9916, 10, -4 }, { -22869, 10, -4 }, { 26426, 10, -4 }, { 19419, 10, -4 }, { -28254, 10, -4 }, { 22234, 10, -4 }, { -31624, 10, -4 }, { -40337, 10, -4 }, { -23997, 10, -4 }, { -31106, 10, -4 }, { -48406, 10, -4 }, { -31966, 10, -4 }, { -43978, 10, -4 }, { 25542, 10, -4 }, { 41315, 10, -4 }, { 45608, 10, -4 }, { 32779, 10, -4 }, { 46111, 10, -4 }, { 29588, 10, -4 }, { 35246, 10, -4 }, { 51471, 10, -4 }, { 12547, 10, -4 }, { 30865, 10, -4 }, { 18543, 10, -4 }, { -9358, 10, -4 }, { -9663, 10, -4 }, { 28566, 10, -4 }, { 16148, 10, -4 }, { -50075, 10, -4 }, { -14652, 10, -4 }, { -32166, 10, -4 }, { -39078, 10, -4 }, { -21544, 10, -4 }, { -5776, 10, -3 }, { -28728, 10, -4 }, { -5001, 10, -3 } }, y { { -45643, 10, -4 }, { 8129, 10, -4 }, { 14182, 10, -4 }, { 10381, 10, -4 }, { 8994, 10, -4 }, { 17731, 10, -4 }, { 11528, 10, -4 }, { 30361, 10, -4 }, { 262, 10, -2 }, { -5736, 10, -4 }, { 1327, 10, -3 }, { -10062, 10, -4 }, { -14893, 10, -4 }, { 19518, 10, -4 }, { 13443, 10, -4 }, { -23543, 10, -4 }, { -28373, 10, -4 }, { 921, 10, -4 }, { -32698, 10, -4 }, { 19019, 10, -4 }, { -757, 10, -4 }, { -9176, 10, -4 }, { 31787, 10, -4 }, { -12075, 10, -4 }, { -20552, 10, -4 }, { -21959, 10, -4 }, { 20158, 10, -4 }, { 12974, 10, -4 }, { 5233, 10, -4 }, { 9334, 10, -4 }, { 34675, 10, -4 }, { 37985, 10, -4 }, { 3239, 10, -3 }, { 27491, 10, -4 }, { 18898, 10, -4 }, { -3357, 10, -4 }, { -11692, 10, -4 }, { 18502, 10, -4 }, { 30256, 10, -4 }, { -26914, 10, -4 }, { -35503, 10, -4 }, { 11911, 10, -4 }, { -8239, 10, -4 }, { 40226, 10, -4 }, { 32518, 10, -4 }, { 32818, 10, -4 }, { -1318, 10, -3 }, { -28375, 10, -4 }, { -30879, 10, -4 } }, z { { 9892, 10, -4 }, { 12112, 10, -4 }, { -7317, 10, -4 }, { 9843, 10, -4 }, { -3515, 10, -4 }, { 7693, 10, -4 }, { -14801, 10, -4 }, { 728, 10, -4 }, { -13548, 10, -4 }, { 102, 10, -4 }, { 957, 10, -4 }, { 1306, 10, -3 }, { -9551, 10, -4 }, { -5455, 10, -4 }, { -759, 10, -4 }, { 16367, 10, -4 }, { -6245, 10, -4 }, { -4846, 10, -4 }, { 6715, 10, -4 }, { 8272, 10, -4 }, { 1952, 10, -4 }, { -13705, 10, -4 }, { 15657, 10, -4 }, { 329, 10, -4 }, { -15428, 10, -4 }, { -8508, 10, -4 }, { 15799, 10, -4 }, { 12168, 10, -4 }, { -13367, 10, -4 }, { -24787, 10, -4 }, { 5877, 10, -4 }, { 617, 10, -4 }, { -20668, 10, -4 }, { -15744, 10, -4 }, { -16275, 10, -4 }, { 2101, 10, -3 }, { -19688, 10, -4 }, { -16365, 10, -4 }, { -3258, 10, -4 }, { 26467, 10, -4 }, { -13755, 10, -4 }, { 15901, 10, -4 }, { -19165, 10, -4 }, { 8764, 10, -4 }, { 23127, 10, -4 }, { 2089, 10, -3 }, { 5711, 10, -4 }, { -22242, 10, -4 }, { -9995, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03584C8200000001" }, { 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 { 588013, 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 { 40689, 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 { "10074138 170 17403707426961712760", "10090160 65 18189332553397696908", "10616163 171 18272092703615571495", "11069576 57 18267277950461252975", "11578080 2 17895183347292508477", "12107183 9 17763471617057116177", "12553582 1 17906452130370287118", "12633257 1 17981046314986937071", "12788726 201 18201442501999703673", "13224815 77 18341609326128760557", "13533116 47 18338802213383452593", "13726171 33 17489046927493619513", "14178342 30 18271514343188130024", "14787075 74 17840866596617776532", "150020 26 16915388684348027399", "15250474 111 18412822469756916059", "15537594 2 18270126850108837111", "16110190 28 17908982110947653834", "17138139 8 17766547337141616271", "17349148 13 17895184545709942824", "17492 89 18411136896973192299", "17818456 19 17912649003732564329", "19319366 153 18193549193253982519", "20567600 347 18335984280823766994", "20681651 13 18272936007802313265", "21054139 6 18338797939542671036", "21421861 104 18410860927763993619", "22393880 68 18341620317029524028", "23559900 14 17559123072707566125", "23566358 27 18337117765326401886", "340366 18 17906455424457365129", "3797600 57 17917427674476713284", "4409770 3 13875412224388547917", "463206 1 17837485628991658639", "469060 322 15431179052667946323", "5309563 4 17835805571093018611", "6287921 2 18341609283016024946", "6823239 73 17702678648177975342", "7097593 13 18195242213495335198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51196, 10, -2 }, { 955, 10, -2 }, { 453, 10, -2 }, { 15, 10, -1 }, { 585, 10, -2 }, { 259, 10, -2 }, { 6, 10, -2 }, { -128, 10, -2 }, { -74, 10, -2 }, { -276, 10, -2 }, { 117, 10, -2 }, { -36, 10, -2 }, { 16, 10, -2 }, { -317, 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 { 1123129, 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 { 2788, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 59, 72, 3, 81, 18, 58, 69, 88, 19, 87, 73, 50, 77, 92, 30, 62, 54, 89, 55, 29, 31, 16, 48, 66, 46, 78, 42, 60, 82, 74, 63, 91, 67, 11, 13, 53, 12, 90, 25, 41, 32, 64, 56, 15, 49, 65, 70, 43, 51, 75, 26, 36, 9, 20, 45, 85, 7, 23, 4, 83, 35, 34, 44, 68, 10, 61, 80, 8, 47, 17, 38, 33, 86, 28, 27, 57, 76, 52, 14, 2, 5, 6, 40, 71, 37, 84, 24, 79, 21, 22 } } } } }, 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 { "31", "1 -0.19", "10 -0.14", "11 0.57", "12 -0.15", "13 -0.15", "14 0.24", "15 -0.18", "16 -0.15", "17 -0.15", "19 0.19", "2 -0.57", "20 -0.33", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.73", "35 0.37", "36 0.15", "37 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.27", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.44" } }, { 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 { 6, 10, 0 } }, { 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 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "5 4 15 18 20 21 rings", "5 5 6 7 8 9 rings", "6 10 12 13 16 17 19 rings", "6 18 21 22 24 25 26 rings" } } }, count { heavy-atom 26, 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 2 } } }