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Showing structure for CHEM016793: Mometasone furoate
441336 -OEChem-10201903423D 65 69 0 1 0 0 0 0 0999 V2000 1.8866 1.4195 -0.7931 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 -2.7258 -2.2653 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 0.1521 -0.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 -2.5735 -1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 -2.5999 0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7103 -0.1311 0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7233 2.4489 -0.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 2.6062 -0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 -1.4144 0.1115 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0465 -0.4167 1.0871 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5770 -0.5605 1.1509 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2227 -0.3362 -0.2746 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1101 -1.0201 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7659 -0.5737 2.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 -1.1501 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 -0.8451 1.8825 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4994 -1.2123 -1.3578 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8099 -0.5008 -0.1966 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1911 0.3591 2.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -2.9030 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 0.2464 2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 0.4247 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0961 -2.0222 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 0.2391 2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 -1.9336 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4627 -0.1878 -1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2659 1.3691 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 -2.2585 -1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 0.7513 -1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 0.6020 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8645 1.5905 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8412 2.0557 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 2.9562 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 4.2054 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8631 3.9389 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 0.6053 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -1.5826 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 -1.4206 2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 0.3205 3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 -0.1648 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 -1.8819 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 -1.7789 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 -0.8742 -2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 0.0949 3.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 1.4030 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 -3.1774 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7651 -3.5752 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 -3.1545 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 -0.7329 2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0953 0.9883 2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 1.2415 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 -0.0144 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 0.3127 3.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 -2.3758 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -2.6224 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3476 -1.9367 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 -0.7873 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -3.0538 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.0125 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 -3.0757 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7808 -1.3669 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 0.9163 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8273 2.7731 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 5.1782 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7458 4.5541 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 28 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 17 1 0 0 0 0 4 58 1 0 0 0 0 5 23 2 0 0 0 0 6 30 2 0 0 0 0 7 31 2 0 0 0 0 8 32 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 24 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 27 31 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 441336 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.29 12 0.29 13 0.34 17 0.28 18 0.28 2 -0.29 21 0.14 22 -0.28 23 0.45 26 -0.29 27 -0.14 28 0.35 29 -0.14 3 -0.43 30 0.81 31 0.54 32 0.05 33 -0.15 34 -0.15 35 -0.01 4 -0.68 5 -0.57 57 0.15 58 0.4 59 0.15 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 8 32 33 34 35 rings 5 9 10 13 14 16 rings 6 11 12 18 19 21 22 rings 6 18 22 26 27 29 31 rings 6 9 10 11 12 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0006BBF800000002 > <PUBCHEM_MMFF94_ENERGY> 135.3069 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.93 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17988653956826214657 10928967 22 12463576166562278308 11135926 11 17203344290762886422 11477941 20 18269549614646121717 11513181 2 18411141303503760534 11578080 2 18270692964904263247 12107183 9 17972024852357082402 12107698 1 18042129923738502289 12403259 415 17846216708702808866 12422481 6 14201663296148294592 12596602 18 17167861988786147593 12633257 1 13696458533159962433 12788726 201 18262227941152412643 13224815 77 17417818378371355050 13583140 156 18060128851918390634 13617811 41 18195514012459802951 13690498 29 17845934155589398799 13726171 33 18410865351897833408 13911987 19 17060340742410828604 13944108 23 16828402836636283817 14294032 229 18341895169963170929 14347329 18 18411700942021766792 14739800 52 18186791509576114616 15163728 17 18335985259622597553 15968369 153 18263938785545961221 16067690 210 17894630322993326136 17980427 23 17967535704809113116 21033648 144 17917990555488936336 21033648 29 18343012294555554512 21033650 10 18410298003670092592 22122407 14 17895486937462507112 22393880 68 17846777421020726694 23559900 14 16486694783494364242 23569914 2 17768768175185775064 255183 451 17552623070194324079 2838139 119 18266452101564933749 3388396 114 17904766931338402725 3493558 16 18261967314016093924 3552219 110 17556877024520059643 3610482 184 18260555506324779901 376196 1 17539406523668460725 392239 28 17314537918912860529 44249763 50 17988065794766360772 44802255 64 18200885088485909380 46194498 28 17487329585299873976 463206 1 12175610785265751949 469060 322 18266195000981529811 497634 4 17346048860632303483 508180 173 17331693348851600690 508706 21 18271801371446303943 5104073 3 16950285105118457808 550186 7 18342459244279808325 563151 74 15430586244101875669 6086070 43 17988637494058534480 6201320 215 18410853253602746552 633830 44 17822293440227297946 6608658 132 18261101998222219717 7237137 82 17988925616985320639 7808743 9 18335981982673833433 7970288 3 10374711894355430309 9849439 229 18045218237701732213 9981440 41 18187091615893517419 > <PUBCHEM_SHAPE_MULTIPOLES> 688.81 13.02 3.89 2.12 9.22 2.79 0.75 8.06 -3.86 -6.37 -1.72 0.24 -0.67 -0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 1494.412 > <PUBCHEM_SHAPE_VOLUME> 375.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016793: Mometasone furoate
Structure
