PC-Compounds ::= { { id { id cid 49783216 }, 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 }, element { br, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 12, 14, 10, 11, 12, 7, 14, 31, 14, 16, 37, 8, 9, 22, 10, 23, 24, 11, 25, 26, 27, 28, 29, 30, 13, 15, 32, 33, 34, 35, 36, 17, 18, 19, 38, 20, 39, 21, 40, 21, 41 }, order { single, double, 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, 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 }, conformers { { x { { -7893, 10, -3 }, { 59633, 10, -4 }, { -12912, 10, -4 }, { 38122, 10, -4 }, { 2695, 10, -4 }, { -19103, 10, -4 }, { 14063, 10, -4 }, { 24191, 10, -4 }, { 20706, 10, -4 }, { 3211, 10, -3 }, { 28616, 10, -4 }, { 5184, 10, -3 }, { 57202, 10, -4 }, { -10197, 10, -4 }, { 72058, 10, -4 }, { -32989, 10, -4 }, { -40364, 10, -4 }, { -39308, 10, -4 }, { -54057, 10, -4 }, { -53001, 10, -4 }, { -60376, 10, -4 }, { 10292, 10, -4 }, { 19155, 10, -4 }, { 31248, 10, -4 }, { 27605, 10, -4 }, { 13247, 10, -4 }, { 3979, 10, -3 }, { 25612, 10, -4 }, { 21897, 10, -4 }, { 33581, 10, -4 }, { 4227, 10, -4 }, { 52182, 10, -4 }, { 55288, 10, -4 }, { 7748, 10, -3 }, { 75973, 10, -4 }, { 74368, 10, -4 }, { -15216, 10, -4 }, { -35561, 10, -4 }, { -34284, 10, -4 }, { -5966, 10, -3 }, { -57785, 10, -4 } }, y { { -6598, 10, -4 }, { -3062, 10, -4 }, { 16607, 10, -4 }, { -2586, 10, -4 }, { 5734, 10, -4 }, { -1358, 10, -4 }, { 13709, 10, -4 }, { 15109, 10, -4 }, { 7936, 10, -4 }, { 2252, 10, -4 }, { -4811, 10, -4 }, { -5017, 10, -4 }, { -10338, 10, -4 }, { 7828, 10, -4 }, { -1275, 10, -3 }, { -2576, 10, -4 }, { -12432, 10, -4 }, { 6079, 10, -4 }, { -13631, 10, -4 }, { 4881, 10, -4 }, { -4974, 10, -4 }, { 23718, 10, -4 }, { 18099, 10, -4 }, { 23118, 10, -4 }, { 15447, 10, -4 }, { 5896, 10, -4 }, { 4044, 10, -4 }, { -5708, 10, -4 }, { -12892, 10, -4 }, { -8138, 10, -4 }, { -2192, 10, -4 }, { -19762, 10, -4 }, { -3048, 10, -4 }, { -3506, 10, -4 }, { -16662, 10, -4 }, { -20047, 10, -4 }, { -8008, 10, -4 }, { -1924, 10, -3 }, { 13945, 10, -4 }, { -21363, 10, -4 }, { 11701, 10, -4 } }, z { { 4942, 10, -4 }, { -10909, 10, -4 }, { 8387, 10, -4 }, { -2141, 10, -4 }, { -4748, 10, -4 }, { -5396, 10, -4 }, { -766, 10, -4 }, { -12199, 10, -4 }, { 11788, 10, -4 }, { -14577, 10, -4 }, { 8817, 10, -4 }, { -1546, 10, -4 }, { 11506, 10, -4 }, { 23, 10, -3 }, { 10372, 10, -4 }, { -2994, 10, -4 }, { -9555, 10, -4 }, { 5935, 10, -4 }, { -7188, 10, -4 }, { 8302, 10, -4 }, { 174, 10, -3 }, { 1674, 10, -4 }, { -21467, 10, -4 }, { -9634, 10, -4 }, { 15852, 10, -4 }, { 19559, 10, -4 }, { -2217, 10, -3 }, { -18389, 10, -4 }, { 5694, 10, -4 }, { 17947, 10, -4 }, { -10903, 10, -4 }, { 13925, 10, -4 }, { 19446, 10, -4 }, { 8101, 10, -4 }, { 19819, 10, -4 }, { 2534, 10, -4 }, { -12035, 10, -4 }, { -16536, 10, -4 }, { 11383, 10, -4 }, { -12382, 10, -4 }, { 15286, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7A1B000000001" }, { 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 { 416326, 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 { 40648, 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 16200142202025531722", "10299344 5 18186523202631042171", "10354089 29 12463572880912036508", "10591671 39 11386376928180132097", "106641 1 16487247798718749170", "10670039 82 12757139156707522247", "10753850 27 18186798071874062120", "11724838 91 12967120632111275029", "12236239 1 18334580135281152401", "12596602 18 16200430269371294754", "12616971 3 18130786810888364485", "12670543 26 14490468660656445840", "12730499 353 14634870851036880856", "13073987 5 16414929539047448083", "13403585 85 16272209669876586905", "13533116 47 18334012822263548024", "13668630 136 17458064876435485371", "13685833 64 18259984876916838602", "13862211 1 18260264131917787562", "14123256 10 12468355765372979419", "14251752 14 18187360996126498517", "14251764 18 17489870466519308425", "14341114 176 15770058324525929730", "14528608 73 11386369261552537423", "15183329 4 14851599951816778064", "15348495 7 16558458794394031211", "15716309 27 18342173371093146499", "19489759 90 17060342920855929387", "19784866 140 17022900138202580868", "19784866 240 18186802461262060264", "200 152 17894632539148341260", "21095086 128 17385728024267517307", "21150785 3 12757150199827627443", "21267235 1 18409169904528938881", "21521239 73 16081365220788535122", "21637258 2 18333723607602288928", "21792934 111 17775564243950848057", "22061861 79 16732700553889339695", "221357 26 16008745814177626620", "22224240 67 15195277634384484676", "22956985 138 17906735800809470726", "23035841 295 18408885140019015675", "23522609 53 18119278157797903540", "23559900 14 17241333602259691453", "26918003 58 16487258781171528067", "29717793 49 17676489432366011460", "3004659 81 18342186586950415220", "3411729 13 17559103492696034104", "34797466 226 14779271921021220639", "351380 3 18334853917908015595", "4325135 7 11746935400111177507", "46194498 28 16081089286029953686", "465052 167 18259990391655087047", "5104073 3 17631456846824074819", "5283156 175 18113899342534381387", "559249 180 18412261723480264279", "59682541 52 12252173031962701792", "6438161 24 16877935040955502936" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41143, 10, -2 }, { 2058, 10, -2 }, { 14, 10, -1 }, { 124, 10, -2 }, { 576, 10, -2 }, { 14, 10, -2 }, { 7, 10, -2 }, { -1078, 10, -2 }, { -193, 10, -2 }, { -87, 10, -2 }, { -4, 10, -2 }, { -5, 10, -1 }, { 3, 10, -2 }, { -158, 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 { 832832, 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 { 2434, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 6, 18, 31, 25, 28, 17, 24, 21, 13, 12, 9, 22, 33, 11, 26, 34, 7, 35, 32, 8, 29, 23, 5, 19, 4, 3, 30, 15, 16, 10, 14, 2, 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 { "24", "1 -0.11", "10 0.3", "11 0.3", "12 0.57", "13 0.06", "14 0.69", "16 0.12", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.11", "3 -0.57", "31 0.37", "37 0.37", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "5 -0.73", "6 -0.55", "7 0.3" } }, { 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 { "8", "1 1 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "6 16 17 18 19 20 21 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 21, 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 } } }