PC-Compounds ::= { { id { id cid 50898200 }, 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 }, element { f, f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 28, 28, 28, 35, 8, 9, 38, 9, 13, 12, 13, 11, 36, 37, 10, 12, 19, 16, 17, 22, 14, 18, 24, 20, 21, 23, 20, 39, 21, 40, 27, 28, 25, 41, 42, 43, 26, 44, 31, 32, 29, 45, 26, 46, 47, 30, 48, 30, 49, 50, 33, 51, 34, 52, 35, 53, 35, 54 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, 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, 50, 51, 52, 53, 54 }, conformers { { x { { -14829, 10, -4 }, { 472, 10, -4 }, { -134, 10, -4 }, { 80408, 10, -4 }, { -14458, 10, -4 }, { -20455, 10, -4 }, { -36779, 10, -4 }, { -5259, 10, -4 }, { -22175, 10, -4 }, { -30947, 10, -4 }, { 779, 10, -3 }, { -38252, 10, -4 }, { -27962, 10, -4 }, { -26443, 10, -4 }, { 31996, 10, -4 }, { 12628, 10, -4 }, { 15055, 10, -4 }, { -16976, 10, -4 }, { -32569, 10, -4 }, { 24731, 10, -4 }, { 27158, 10, -4 }, { -47134, 10, -4 }, { 44555, 10, -4 }, { -34619, 10, -4 }, { -41515, 10, -4 }, { -48804, 10, -4 }, { -15687, 10, -4 }, { -8047, 10, -4 }, { -33332, 10, -4 }, { -23865, 10, -4 }, { 46623, 10, -4 }, { 54599, 10, -4 }, { 58735, 10, -4 }, { 66711, 10, -4 }, { 68779, 10, -4 }, { -9503, 10, -4 }, { -3253, 10, -4 }, { -12642, 10, -4 }, { 7093, 10, -4 }, { 11423, 10, -4 }, { -2719, 10, -3 }, { 2824, 10, -3 }, { 32317, 10, -4 }, { -52959, 10, -4 }, { -42049, 10, -4 }, { -42821, 10, -4 }, { -55813, 10, -4 }, { -8392, 10, -4 }, { -39698, 10, -4 }, { -22864, 10, -4 }, { 38986, 10, -4 }, { 53563, 10, -4 }, { 6033, 10, -3 }, { 74562, 10, -4 } }, y { { -15214, 10, -4 }, { -29957, 10, -4 }, { -11093, 10, -4 }, { -6491, 10, -4 }, { 24592, 10, -4 }, { 2462, 10, -4 }, { -2093, 10, -4 }, { 20224, 10, -4 }, { 15584, 10, -4 }, { 20605, 10, -4 }, { 16154, 10, -4 }, { 11087, 10, -4 }, { -5689, 10, -4 }, { -19818, 10, -4 }, { 86, 10, -2 }, { 319, 10, -3 }, { 2534, 10, -3 }, { -27286, 10, -4 }, { 34361, 10, -4 }, { -586, 10, -4 }, { 21564, 10, -4 }, { 15732, 10, -4 }, { 4683, 10, -4 }, { -26025, 10, -4 }, { 38722, 10, -4 }, { 29395, 10, -4 }, { -4096, 10, -3 }, { -20983, 10, -4 }, { -397, 10, -2 }, { -47168, 10, -4 }, { -8569, 10, -4 }, { 1416, 10, -3 }, { -12344, 10, -4 }, { 10386, 10, -4 }, { -2866, 10, -4 }, { 12225, 10, -4 }, { 28513, 10, -4 }, { 33716, 10, -4 }, { -4056, 10, -4 }, { 35479, 10, -4 }, { 41995, 10, -4 }, { -10694, 10, -4 }, { 28968, 10, -4 }, { 8636, 10, -4 }, { -20355, 10, -4 }, { 49338, 10, -4 }, { 32715, 10, -4 }, { -46994, 10, -4 }, { -44534, 10, -4 }, { -57815, 10, -4 }, { -16227, 10, -4 }, { 24522, 10, -4 }, { -22645, 10, -4 }, { 17743, 10, -4 } }, z { { -22875, 10, -4 }, { -18261, 10, -4 }, { -7465, 10, -4 }, { -15855, 10, -4 }, { 15237, 10, -4 }, { 9953, 10, -4 }, { -7179, 10, -4 }, { 25229, 10, -4 }, { 7484, 10, -4 }, { -2088, 10, -4 }, { 18964, 10, -4 }, { -9389, 10, -4 }, { 237, 10, -3 }, { 4679, 10, -4 }, { 7336, 10, -4 }, { 20727, 10, -4 }, { 11389, 10, -4 }, { -2333, 10, -4 }, { -4483, 10, -4 }, { 14913, 10, -4 }, { 5577, 10, -4 }, { -19059, 10, -4 }, { 1308, 10, -4 }, { 14122, 10, -4 }, { -14206, 10, -4 }, { -21501, 10, -4 }, { 97, 10, -4 }, { -12537, 10, -4 }, { 16551, 10, -4 }, { 9539, 10, -4 }, { -2524, 10, -4 }, { -659, 10, -4 }, { -832, 10, -3 }, { -6455, 10, -4 }, { -10285, 10, -4 }, { 31423, 10, -4 }, { 32133, 10, -4 }, { 1123, 10, -3 }, { 26641, 10, -4 }, { 9928, 10, -4 }, { 1046, 10, -4 }, { 16803, 10, -4 }, { -475, 10, -4 }, { -24905, 10, -4 }, { 19684, 10, -4 }, { -16071, 10, -4 }, { -29105, 10, -4 }, { -5232, 10, -4 }, { 23903, 10, -4 }, { 11433, 10, -4 }, { -1475, 10, -4 }, { 2443, 10, -4 }, { -11369, 10, -4 }, { -7929, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0308A51800000001" }, { 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 { 1159417, 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 { 40771, 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 { "10010297 198 16031002489388923875", "10290309 65 18338807710261888762", "10391435 84 18272086120295902488", "105312 117 18262235521532287413", "10675989 125 17619065027823639512", "107951 10 18261949666079175299", "11399939 17 16609160836206240099", "11607047 141 16599026591116700723", "11621639 254 17244169294598576676", "11991303 11 18333729100644051103", "12788726 201 17896302783801201331", "13257819 37 18262225643756294357", "13690498 29 18262807400791230306", "13785724 45 17686342375634300539", "13941206 138 18263921042956342707", "14040222 220 18129388253725774956", "14114211 68 18121483667339964181", "14251757 5 18413107268990815144", "15163728 17 18044649798769108933", "16067689 391 16625778396172092182", "16067689 68 12246855746802687292", "18603816 31 17132115731869312270", "19304144 158 18050554434146466784", "19309040 13 16878506704960172544", "19958102 18 18270403764056879652", "20775438 99 16408387625113963453", "21133410 230 18263381273501009235", "22393880 68 18334008424101038392", "22849339 104 18336256920889232657", "23559900 14 18060131077244493088", "24771750 20 17761478202898042421", "25019877 29 14997152184548036601", "25025965 108 16700042722905468518", "3298306 158 18198603476887646205", "3383291 50 17846487141092228943", "354706 132 17968112923615043566", "4015057 19 17060041688402566616", "4058900 60 18121216468301607137", "4394409 98 17829599566292718978", "4409770 3 18413393150403790771", "44249763 50 18187916301418525612", "44802255 64 18041847207473889380", "484985 159 18129678472865568179", "50009960 94 10013282661483112829", "508706 21 18340197595958789982", "513202 73 18191032398347956059", "5265222 85 18410007711100000173", "6009941 240 18409729552533510470", "6898599 12 18259704505942454132", "70634741 139 18341904043307660120" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67625, 10, -2 }, { 139, 10, -1 }, { 549, 10, -2 }, { 213, 10, -2 }, { 3016, 10, -2 }, { 411, 10, -2 }, { -2, 10, -1 }, { -375, 10, -2 }, { 826, 10, -2 }, { -979, 10, -2 }, { -9, 10, -2 }, { -75, 10, -2 }, { -52, 10, -2 }, { 365, 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 { 1521055, 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 { 356, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 19, 35, 27, 33, 10, 21, 18, 2, 14, 12, 32, 37, 9, 8, 15, 25, 38, 17, 30, 5, 29, 22, 4, 23, 39, 13, 24, 11, 34, 28, 7, 16, 3, 31, 6, 36, 20 } } } } }, 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 { "48", "1 -0.34", "11 -0.14", "12 0.31", "13 0.62", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 1.16", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.19", "38 0.4", "39 0.15", "4 -0.19", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.87", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "7 -0.62", "8 0.51", "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 { 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 5 donor", "3 5 6 9 cation", "3 6 7 13 cation", "6 10 12 19 22 25 26 rings", "6 11 15 16 17 20 21 rings", "6 14 18 24 27 29 30 rings", "6 23 31 32 33 34 35 rings", "6 6 7 9 10 12 13 rings" } } }, count { heavy-atom 35, 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 3 } } }