PC-Compounds ::= { { id { id cid 52940468 }, 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 }, element { s, o, o, o, o, o, o, o, n, n, n, 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 }, charge { { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 25, 26, 26, 27, 27 }, aid2 { 3, 4, 9, 18, 14, 15, 25, 28, 24, 11, 11, 12, 13, 23, 24, 45, 28, 14, 29, 30, 15, 31, 32, 16, 33, 17, 34, 35, 36, 37, 38, 39, 40, 19, 20, 21, 41, 22, 42, 23, 43, 23, 44, 25, 26, 27, 46, 28, 47 }, order { double, double, single, single, single, single, single, single, double, 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, single, double, single, double, single, single, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 14, above 2, top 12, bottom 16, below 33, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 13, bottom 17, below 34, 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 }, conformers { { x { { -36972, 10, -4 }, { -48747, 10, -4 }, { -39394, 10, -4 }, { -40418, 10, -4 }, { 46906, 10, -4 }, { 25023, 10, -4 }, { 78582, 10, -4 }, { 59479, 10, -4 }, { -43996, 10, -4 }, { 20681, 10, -4 }, { 66259, 10, -4 }, { -40963, 10, -4 }, { -42267, 10, -4 }, { -49929, 10, -4 }, { -51555, 10, -4 }, { -645, 10, -2 }, { -49576, 10, -4 }, { -19867, 10, -4 }, { -1359, 10, -3 }, { -12632, 10, -4 }, { -77, 10, -4 }, { 881, 10, -4 }, { 7159, 10, -4 }, { 28599, 10, -4 }, { 42853, 10, -4 }, { 5335, 10, -3 }, { 64575, 10, -4 }, { 60137, 10, -4 }, { -30561, 10, -4 }, { -42479, 10, -4 }, { -44779, 10, -4 }, { -3187, 10, -3 }, { -46245, 10, -4 }, { -62037, 10, -4 }, { -68843, 10, -4 }, { -70609, 10, -4 }, { -65365, 10, -4 }, { -39334, 10, -4 }, { -56199, 10, -4 }, { -51678, 10, -4 }, { -19038, 10, -4 }, { -17321, 10, -4 }, { 4054, 10, -4 }, { 6397, 10, -4 }, { 25286, 10, -4 }, { 5301, 10, -3 }, { 74626, 10, -4 } }, y { { 12426, 10, -4 }, { -18438, 10, -4 }, { 769, 10, -3 }, { 25938, 10, -4 }, { -3172, 10, -4 }, { 19901, 10, -4 }, { -17482, 10, -4 }, { -21386, 10, -4 }, { 1478, 10, -4 }, { 4068, 10, -4 }, { -14981, 10, -4 }, { 4092, 10, -4 }, { -12976, 10, -4 }, { -463, 10, -3 }, { -21115, 10, -4 }, { -41, 10, -4 }, { -36048, 10, -4 }, { 9944, 10, -4 }, { 17721, 10, -4 }, { 206, 10, -4 }, { 15759, 10, -4 }, { -1755, 10, -4 }, { 6022, 10, -4 }, { 10868, 10, -4 }, { 6681, 10, -4 }, { 11026, 10, -4 }, { 3347, 10, -4 }, { -5141, 10, -4 }, { 1372, 10, -4 }, { 14652, 10, -4 }, { -1489, 10, -3 }, { -15914, 10, -4 }, { -3916, 10, -4 }, { -18687, 10, -4 }, { 321, 10, -4 }, { -6971, 10, -4 }, { 9957, 10, -4 }, { -39075, 10, -4 }, { -41801, 10, -4 }, { -38821, 10, -4 }, { 25349, 10, -4 }, { -5985, 10, -4 }, { 22167, 10, -4 }, { -9384, 10, -4 }, { -3184, 10, -4 }, { 18753, 10, -4 }, { 3979, 10, -4 } }, z { { 13993, 10, -4 }, { -16686, 10, -4 }, { 27453, 10, -4 }, { 10116, 10, -4 }, { 424, 10, -4 }, { -14975, 10, -4 }, { 4293, 10, -4 }, { 14379, 10, -4 }, { 2862, 10, -4 }, { 1858, 10, -4 }, { 5812, 10, -4 }, { -11503, 10, -4 }, { 609, 10, -3 }, { -203, 10, -2 }, { -2902, 10, -4 }, { -20461, 10, -4 }, { -644, 10, -4 }, { 10394, 10, -4 }, { 662, 10, -4 }, { 17278, 10, -4 }, { -2184, 10, -4 }, { 1443, 10, -3 }, { 47, 10, -2 }, { -749, 10, -3 }, { -801, 10, -3 }, { -15767, 10, -4 }, { -11847, 10, -4 }, { -1974, 10, -4 }, { -13581, 10, -4 }, { -13943, 10, -4 }, { 16569, 10, -4 }, { 4287, 10, -4 }, { -30604, 10, -4 }, { -82, 10, -3 }, { -10424, 10, -4 }, { -2634, 10, -3 }, { -24834, 10, -4 }, { -3092, 10, -4 }, { -7204, 10, -4 }, { 9731, 10, -4 }, { -4829, 10, -4 }, { 24872, 10, -4 }, { -9844, 10, -4 }, { 19866, 10, -4 }, { 7321, 10, -4 }, { -23315, 10, -4 }, { -15771, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0327CEB400000002" }, { 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 { 544394, 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 { 61011, 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 { "10 15 14979948165089184780", "10429389 16 16516236315690755118", "105312 117 15140678103057372795", "10554248 39 17313111847888435246", "10674148 151 17203320089049713777", "10763959 59 15791736308632421868", "11273773 118 12324241633189256376", "11578080 2 13984934083551548273", "11809386 21 18343867723381445195", "12390115 104 12612751324376598313", "12616971 3 18338537294894069425", "13782708 43 17918274255775645162", "14211702 104 18130516262261534358", "14784336 7 18409165515763706496", "14849402 71 10951466242191282522", "15183329 4 17967530160454881950", "15188451 53 17847055584508898516", "15250474 111 18410292489011718730", "16120349 189 11026334158338578667", "17349148 13 18337965548926461336", "17686467 74 18060136579366578880", "17780758 139 13686305690560895311", "17857418 61 18410857651083735250", "18927931 339 17561371703468330965", "190975 80 14836113394958593156", "19377110 9 11959726096746608512", "19958102 18 17894628205574046258", "20028762 73 18411139113608976710", "20281389 69 11746929910536260028", "20567600 75 16370732521743385482", "21033648 29 15936691578841631876", "21279426 13 16805609144642679016", "21859007 373 15936676147809867940", "22061861 79 17312824875042270814", "22393880 68 17896307177504881909", "23081809 10 18410583872873522464", "23402539 116 18409176493062122672", "23522609 53 18121536563841073332", "23559900 14 18338230591321673401", "23569914 152 16448932940995893950", "2838139 119 14635133655774568109", "3504750 166 18195244413156972264", "392239 28 15051736403809782678", "397830 11 15410887475250851944", "4015057 19 17968670426806284072", "4073 2 15841282449831761640", "4098825 35 17603580821182665419", "439807 62 18335702814627629239", "484985 159 18271533104518031843", "4938544 92 13973702615534933435", "5104073 3 17703798053967821944", "531348 171 18113612344667630133", "5364581 5 15841544206291675675", "59755656 520 17240776068708313657" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52405, 10, -2 }, { 1981, 10, -2 }, { 252, 10, -2 }, { 198, 10, -2 }, { 2581, 10, -2 }, { 16, 10, -1 }, { -4, 10, -2 }, { 1146, 10, -2 }, { 546, 10, -2 }, { -231, 10, -2 }, { -32, 10, -2 }, { -215, 10, -2 }, { -29, 10, -2 }, { -308, 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 { 110158, 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 { 2968, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 16, 37, 43, 76, 59, 84, 78, 41, 61, 46, 94, 25, 7, 81, 22, 89, 58, 33, 9, 86, 64, 17, 40, 72, 28, 34, 66, 20, 63, 12, 53, 38, 51, 92, 93, 45, 19, 85, 60, 55, 39, 67, 74, 11, 57, 80, 23, 52, 62, 56, 50, 79, 68, 13, 21, 87, 77, 24, 70, 88, 35, 82, 65, 10, 69, 73, 83, 29, 54, 30, 95, 15, 18, 14, 91, 1, 75, 8, 36, 90, 3, 5, 47, 48, 44, 49, 4, 31, 71, 6, 42, 26, 32, 27 } } } } }, 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 { "33", "1 1.45", "10 -0.55", "11 0.96", "12 0.36", "13 0.36", "14 0.28", "15 0.28", "18 -0.01", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.12", "24 0.71", "25 0.05", "26 -0.15", "27 -0.15", "28 0.22", "3 -0.65", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "5 -0.28", "6 -0.57", "7 -0.52", "8 -0.52", "9 -0.85" } }, { 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 { 72, 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 { "12", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "5 5 25 26 27 28 rings", "6 18 19 20 21 22 23 rings", "6 2 9 12 13 14 15 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }