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Showing structure for FDB112362 (Fluticasone propionate)
444036 -OEChem-03122001063D 65 68 0 1 0 0 0 0 0999 V2000 3.8475 1.8240 -0.4353 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 -0.1851 -1.1343 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3163 -2.4558 1.5275 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7211 3.6098 -0.6495 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 -0.7630 -0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 2.7513 0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 0.1591 1.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -1.4342 -0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4872 -0.2207 -2.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 0.4089 0.7372 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1813 -0.7844 0.8335 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2645 -0.3771 1.1610 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7969 0.5685 0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4749 -0.3708 0.4462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9005 -1.7662 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.3309 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 -1.5860 1.4213 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8249 1.7563 -0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3201 0.9403 0.2264 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1507 -1.6267 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 1.2062 2.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6207 -1.2815 1.4915 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0976 -0.3742 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 -2.8722 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 0.4378 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5964 1.8144 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8207 1.7364 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1098 -0.7387 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 1.3756 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7023 -1.5048 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5515 0.1137 -1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 -2.4281 -2.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 2.5151 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 -1.7790 -3.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1462 -1.2791 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 0.1488 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -1.5208 2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 -2.7929 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 0.8275 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 2.2534 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 -1.3556 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 2.2250 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 -2.2341 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 -2.2720 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 0.6303 2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 2.1154 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 1.5223 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 -0.8014 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 -3.2545 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -2.8583 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8273 -3.6593 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6669 1.8220 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 1.4588 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 2.8623 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3395 2.6898 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 3.4929 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6359 -1.6782 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1388 2.0004 -2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -3.3337 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -2.7446 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 1.7893 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3769 2.8267 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 -1.4750 -3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 -2.4758 -4.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 -0.8839 -3.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 33 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 4 33 1 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 6 18 1 0 0 0 0 6 56 1 0 0 0 0 7 25 2 0 0 0 0 8 30 2 0 0 0 0 9 31 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 24 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 32 34 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 444036 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.37 13 0.34 14 0.34 18 0.28 19 0.28 2 -0.34 22 0.48 23 -0.28 25 0.65 27 -0.29 28 -0.14 29 -0.14 3 -0.34 30 0.66 31 0.54 32 0.06 33 0.57 4 -0.34 5 -0.43 55 0.15 56 0.4 57 0.15 58 0.15 6 -0.68 7 -0.57 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 34 hydrophobe 1 6 acceptor 1 6 donor 1 8 acceptor 1 9 acceptor 5 10 11 14 15 17 rings 6 10 11 12 13 16 18 rings 6 12 13 19 20 22 23 rings 6 19 23 27 28 29 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0006C68400000001 > <PUBCHEM_MMFF94_ENERGY> 131.6002 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.769 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 18123763208199728180 10498660 4 18040154006922439825 12553582 1 18187937114465428217 13150687 139 18059299885567399364 13224815 77 18334295348894875161 13533116 47 16128363862207967647 13782708 43 17487900004328413830 13911987 19 17772483528128467768 15082195 135 17749119897890213302 15361156 5 17986972764085972796 18608769 82 17822570621096256979 20511986 3 16878204442594625307 20645477 70 18059573559949466198 20775530 9 16482780285671052934 22182313 1 18188506768514437674 22393880 68 18113623369395374947 23559900 14 18261668156668997066 23569914 152 17333072136876126407 239999 70 18413106135325274766 34797466 226 18411136939906372221 4093350 32 18131353003373308253 460360 51 17458070347891277377 46194498 28 18272655615183351860 5104073 3 17749107785734578113 5895379 119 15575548030092018078 633830 44 18270409273887990585 > <PUBCHEM_SHAPE_MULTIPOLES> 652.39 12.76 3.02 2.39 5.33 0.8 1.6 1.71 6.06 -3.62 0.14 -0.52 -1.43 1.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 1399.005 > <PUBCHEM_SHAPE_VOLUME> 364.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB112362 (Fluticasone propionate)
