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Showing structure for CHEM019279: Clobetasone butyrate
71386 -OEChem-10111921243D 65 68 0 1 0 0 0 0 0999 V2000 -4.9547 -1.1933 -2.7733 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 1.1591 -0.1617 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5519 0.7108 -0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 -1.1618 -2.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 -1.9898 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6764 0.5623 0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6117 2.4355 -0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 -1.0698 -0.1669 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0996 -0.5239 1.0527 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4029 -0.8477 0.9963 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3316 -0.6751 0.2424 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0165 -0.2018 -0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9091 -1.0354 2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3817 -0.8520 1.7921 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3243 -0.3885 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 -0.4328 -0.3985 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1221 -0.3483 2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 -0.6500 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -2.6103 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6266 -0.5848 2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1955 0.0243 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 -1.3382 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 -1.9933 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 -1.9152 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 0.3530 -1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 0.9472 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3388 -1.1480 -2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7774 1.1970 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 1.2739 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7037 1.6154 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8478 2.6587 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 3.2729 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 4.7499 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 0.5745 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 -1.9352 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 -2.0829 2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -0.4587 3.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 0.0668 2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 0.6975 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 -0.7780 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 -0.8637 3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 0.7221 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 -2.9665 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 -2.9331 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 -3.1612 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8414 -1.6593 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 -0.1626 3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 -2.9488 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0394 -2.1450 3.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 -1.7603 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 -2.2749 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0272 -2.0605 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 -2.5844 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 0.1370 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 1.2520 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 -1.9449 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 -0.1732 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 1.7830 -2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0546 3.1881 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 2.7423 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9989 2.7433 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4111 3.1525 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2310 5.1687 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4906 5.3112 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0812 4.9012 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 28 1 0 0 0 0 4 18 2 0 0 0 0 5 22 2 0 0 0 0 6 28 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 23 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 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 29 2 0 0 0 0 25 54 1 0 0 0 0 26 30 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71386 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.29 11 0.34 12 0.4 15 0.06 16 0.28 18 0.45 2 -0.34 20 0.14 21 -0.28 22 0.45 25 -0.29 26 -0.14 27 0.35 28 0.66 29 -0.14 3 -0.43 30 0.54 31 0.06 4 -0.57 5 -0.57 54 0.15 55 0.15 58 0.15 6 -0.57 7 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 33 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 8 9 11 13 14 rings 6 10 12 16 17 20 21 rings 6 16 21 25 26 29 30 rings 6 8 9 10 12 15 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 12 > <PUBCHEM_CONFORMER_ID> 000116DA00000001 > <PUBCHEM_MMFF94_ENERGY> 108.0417 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.781 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17703791422959991168 11578080 2 17988092088629707941 12107183 9 17972589992501004330 12236239 1 17895182346401779042 12403259 415 17132113588812558842 12422481 6 15864351285708013941 12633257 1 15068917389896133554 12788726 201 18261113036720791091 131258 38 8713691734442723345 13140716 1 15576141963770830246 13224815 77 16950284052682690522 13583140 156 18272655674912415410 13944108 23 16687953424770250009 14068700 675 16880766442327393875 14294032 229 18272933783631758729 14739800 52 18261946427790327440 15082195 135 18059278924934829221 15163728 17 18270687454619601345 15219462 58 18336813286542135051 15238133 3 18261952938807585288 17349148 13 17418097654287854238 17980427 23 18259988192869208893 20511986 3 17314208120646834458 20642791 268 17240772800074300324 21033648 144 17530959189720636487 21033648 29 18272647948397858952 21756936 100 18260833683151547049 22122407 14 18262242243478365248 22393880 68 16845570933087137022 23559900 14 16844452618209214318 23569914 2 17839134685753669664 2838139 119 18411699920014741732 32027 91 17169249474399457226 3472631 163 18337670806891011117 3552219 110 17460331052021700875 376196 1 17834403315904920861 392239 28 16515961575433663292 44802255 64 18060425759171149292 460360 51 15719664351870609686 46194498 28 16987138638504860792 484985 159 8790887376724228085 508706 21 18130220557846473399 5104073 3 17167581600947872736 6086070 43 17489579048730218144 633830 44 18187649054966437322 7808743 9 18338516344349548153 9849439 229 18045786681055507473 > <PUBCHEM_SHAPE_MULTIPOLES> 644.37 13.36 3.19 2.37 5.36 4.06 -0.15 10.63 -1.93 -5.57 0.03 -0.52 -1.34 -0.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 1382.822 > <PUBCHEM_SHAPE_VOLUME> 359.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019279: Clobetasone butyrate
