PC-Compounds ::= { { id { id cid 51753220 }, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 9, 18, 27, 15, 6, 10, 15, 7, 9, 29, 8, 9, 28, 12, 13, 14, 11, 16, 18, 30, 31, 17, 22, 32, 33, 34, 35, 36, 37, 38, 39, 40, 19, 21, 41, 20, 42, 23, 24, 43, 44, 21, 25, 45, 46, 47, 48, 26, 49, 50, 51, 52, 53, 54, 55, 27, 56, 57 }, order { double, single, single, double, 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, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 9, bottom 8, below 28, parity counterclockwise, 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 { { 9755, 10, -4 }, { 29487, 10, -4 }, { -1911, 10, -4 }, { 7381, 10, -4 }, { -4472, 10, -4 }, { -885, 10, -4 }, { -3544, 10, -4 }, { -15604, 10, -4 }, { 2308, 10, -4 }, { 16996, 10, -4 }, { -21765, 10, -4 }, { -12281, 10, -4 }, { 11058, 10, -4 }, { -844, 10, -3 }, { 6158, 10, -4 }, { -23046, 10, -4 }, { -3537, 10, -3 }, { 30042, 10, -4 }, { 15486, 10, -4 }, { -42812, 10, -4 }, { -36651, 10, -4 }, { -14, 10, -1 }, { 42983, 10, -4 }, { 13385, 10, -4 }, { -57355, 10, -4 }, { 50887, 10, -4 }, { 42211, 10, -4 }, { 2146, 10, -4 }, { -10254, 10, -4 }, { 12972, 10, -4 }, { 18817, 10, -4 }, { -22771, 10, -4 }, { -9052, 10, -4 }, { -1184, 10, -3 }, { 17626, 10, -4 }, { 15094, 10, -4 }, { 11923, 10, -4 }, { -2084, 10, -4 }, { -18602, 10, -4 }, { -8658, 10, -4 }, { -18751, 10, -4 }, { -40214, 10, -4 }, { 13606, 10, -4 }, { 2586, 10, -3 }, { -42342, 10, -4 }, { -7311, 10, -4 }, { -8416, 10, -4 }, { -20682, 10, -4 }, { 46324, 10, -4 }, { 15241, 10, -4 }, { 2021, 10, -3 }, { 3129, 10, -4 }, { -58787, 10, -4 }, { -61941, 10, -4 }, { -62729, 10, -4 }, { 61568, 10, -4 }, { 43444, 10, -4 } }, y { { 11795, 10, -4 }, { 3452, 10, -4 }, { -11925, 10, -4 }, { -117, 10, -2 }, { 2288, 10, -3 }, { -823, 10, -4 }, { 35992, 10, -4 }, { -4199, 10, -4 }, { 11787, 10, -4 }, { -17226, 10, -4 }, { -11043, 10, -4 }, { 4581, 10, -3 }, { 40628, 10, -4 }, { 3528, 10, -3 }, { -16466, 10, -4 }, { -361, 10, -4 }, { -14047, 10, -4 }, { -98, 10, -2 }, { -27845, 10, -4 }, { -10211, 10, -4 }, { -3368, 10, -4 }, { -15254, 10, -4 }, { -13614, 10, -4 }, { -32506, 10, -4 }, { -13429, 10, -4 }, { -1957, 10, -4 }, { 815, 10, -3 }, { 1611, 10, -4 }, { 21829, 10, -4 }, { -16724, 10, -4 }, { -27825, 10, -4 }, { 42621, 10, -4 }, { 46447, 10, -4 }, { 55888, 10, -4 }, { 34598, 10, -4 }, { 40245, 10, -4 }, { 50978, 10, -4 }, { 29076, 10, -4 }, { 312, 10, -2 }, { 45269, 10, -4 }, { 5021, 10, -4 }, { -1941, 10, -3 }, { -36412, 10, -4 }, { -24587, 10, -4 }, { -332, 10, -4 }, { -23532, 10, -4 }, { -6956, 10, -4 }, { -18886, 10, -4 }, { -23546, 10, -4 }, { -24369, 10, -4 }, { -40726, 10, -4 }, { -36026, 10, -4 }, { -23383, 10, -4 }, { -13214, 10, -4 }, { -6137, 10, -4 }, { -1034, 10, -4 }, { 18674, 10, -4 } }, z { { -12457, 10, -4 }, { 12242, 10, -4 }, { -21165, 10, -4 }, { 84, 10, -4 }, { 218, 10, -3 }, { 5265, 10, -4 }, { -3825, 10, -4 }, { 4757, 10, -4 }, { -2676, 10, -4 }, { 9546, 10, -4 }, { 15233, 10, -4 }, { 4068, 10, -4 }, { -35, 10, -2 }, { -18334, 10, -4 }, { -1301, 10, -3 }, { -6398, 10, -4 }, { 14555, 10, -4 }, { 9284, 10, -4 }, { -16913, 10, -4 }, { 34, 10, -2 }, { -7078, 10, -4 }, { 27276, 10, -4 }, { 6597, 10, -4 }, { -31232, 10, -4 }, { 2667, 10, -4 }, { 7998, 10, -4 }, { 11438, 10, -4 }, { 15511, 10, -4 }, { 10472, 10, -4 }, { 19706, 10, -4 }, { 765, 10, -3 }, { 4096, 10, -4 }, { 14525, 10, -4 }, { -206, 10, -4 }, { -9841, 10, -4 }, { 6688, 10, -4 }, { -7012, 10, -4 }, { -24722, 10, -4 }, { -18872, 10, -4 }, { -22848, 10, -4 }, { -14787, 10, -4 }, { 22681, 10, -4 }, { -10367, 10, -4 }, { -15759, 10, -4 }, { -15826, 10, -4 }, { 24796, 10, -4 }, { 31693, 10, -4 }, { 35177, 10, -4 }, { 3957, 10, -4 }, { -38322, 10, -4 }, { -33604, 10, -4 }, { -32765, 10, -4 }, { -1654, 10, -4 }, { 12612, 10, -4 }, { -3491, 10, -4 }, { 6662, 10, -4 }, { 13538, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0315B10400000001" }, { 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 { 705012, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 17632295714056099450", "10670039 82 18260841376240041884", "10906281 52 18335999605045728001", "11221954 11 17908410365074627304", "11578080 2 17486512402951590048", "12160290 23 17610084281620218265", "12422481 6 18270408183072234513", "12788726 201 18042111099086755096", "13134695 92 18263358247648143509", "13583140 156 17684377530557520579", "13681431 1 18265073451512008317", "14713325 29 18125996062685343088", "14787075 74 17894907481553583034", "14840074 17 18271526506677488724", "14863182 85 17274557523820853759", "14955137 171 18269279121837021542", "15420108 30 17984139537369662501", "15775530 1 17839469881985048158", "17980427 23 18201450198449580529", "1813 80 18341624714827757575", "18785283 64 17753333363786850017", "20600515 1 17967544466674323431", "20642791 13 18337669703216129089", "21033648 29 17987780999779587051", "21524375 3 17185901912639697081", "22182313 1 17700686264969431150", "229495 10 17416108495860804151", "23175994 123 18260828228463810409", "23419403 2 17896859123314507925", "23557571 272 18263648372504196775", "23558518 356 17972599875162625754", "23559900 14 17314508339103372323", "283562 15 18115017502904940896", "3298306 158 17684099354184927492", "3493558 16 16950562224507856708", "469060 322 17985232327252197502", "7399639 24 18200866288934441266", "81228 2 18046362837510526905", "9981440 41 17410453677947873472" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52808, 10, -2 }, { 767, 10, -2 }, { 479, 10, -2 }, { 221, 10, -2 }, { 94, 10, -2 }, { 737, 10, -2 }, { 9, 10, -1 }, { -46, 10, -1 }, { -345, 10, -2 }, { 5, 10, -2 }, { 231, 10, -2 }, { -4, 10, -1 }, { -195, 10, -2 }, { 144, 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 { 110383, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3016, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 66, 72, 95, 56, 28, 7, 21, 60, 42, 9, 43, 16, 27, 69, 26, 29, 6, 91, 83, 73, 52, 24, 70, 17, 59, 89, 88, 39, 46, 84, 54, 57, 3, 20, 93, 74, 44, 10, 55, 22, 12, 35, 62, 32, 86, 40, 4, 41, 8, 38, 53, 79, 18, 65, 76, 81, 68, 67, 85, 82, 96, 31, 77, 71, 30, 94, 64, 37, 92, 36, 61, 19, 34, 48, 87, 80, 2, 49, 90, 63, 47, 45, 11, 51, 15, 78, 58, 75, 5, 23, 14, 13, 50, 25 } } } } }, 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 { "30", "1 -0.57", "10 0.48", "11 -0.14", "15 0.57", "16 -0.15", "17 -0.15", "18 -0.04", "19 0.06", "2 -0.28", "20 -0.14", "21 -0.15", "22 0.14", "23 -0.15", "25 0.14", "26 -0.15", "27 -0.01", "29 0.37", "3 -0.57", "4 -0.66", "41 0.15", "42 0.15", "45 0.15", "49 0.15", "5 -0.73", "56 0.15", "57 0.15", "6 0.5", "7 0.3", "8 -0.14", "9 0.57" } }, { 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 { 9, 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 1 acceptor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 5 donor", "4 7 12 13 14 hydrophobe", "5 2 18 23 26 27 rings", "6 8 11 16 17 20 21 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }