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Showing structure for CHEM016660: Dexamethasone acetate
236702 -OEChem-10191917483D 62 65 0 1 0 0 0 0 0999 V2000 1.9912 0.2137 1.2545 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -0.4514 1.6352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 1.9187 -1.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2151 -0.4744 -1.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2884 1.6439 0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8073 0.7139 1.8442 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5126 0.2400 1.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -0.1421 -0.4569 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0513 -1.2462 -0.0585 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3550 -1.0339 -0.6403 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9222 0.3334 -0.1250 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3328 -0.7029 0.2346 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7918 -2.5444 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 1.1925 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 -2.2283 -0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9260 1.5074 -0.3638 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4079 0.5768 -0.6038 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2785 -2.2025 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -0.0417 -1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -1.9812 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2274 -0.6555 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -0.0540 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8419 -3.1379 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 0.7698 -2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 1.8398 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3132 -0.6054 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0822 1.1357 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0455 1.8961 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8046 0.6726 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4450 1.1081 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6382 1.7396 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 -1.2330 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 -1.0182 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6677 -2.8161 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -3.3795 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 1.1805 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 2.0134 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 -2.4542 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 2.3694 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 -3.1357 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -2.3431 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 -0.9251 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 0.8235 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 0.0720 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -2.0108 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -2.8123 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 -3.0535 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -2.8859 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 -4.1852 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9797 0.0381 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2434 1.7652 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 0.6660 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 0.4887 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 2.7788 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 2.7565 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8631 -1.4999 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 1.9358 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 0.8819 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 2.8355 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6161 1.5497 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6446 2.8135 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5514 1.3012 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 53 1 0 0 0 0 3 16 1 0 0 0 0 3 55 1 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 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 32 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 23 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 31 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 236702 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 4 6 9 1 10 3 7 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.34 11 0.34 12 0.34 16 0.28 17 0.28 2 -0.68 20 0.14 21 -0.28 22 0.45 25 -0.29 26 -0.14 27 0.34 28 -0.14 29 0.54 3 -0.68 30 0.66 31 0.06 4 -0.57 5 -0.43 53 0.4 54 0.15 55 0.4 56 0.15 59 0.15 6 -0.57 7 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 8 9 12 13 15 rings 6 10 11 17 18 20 21 rings 6 17 21 25 26 28 29 rings 6 8 9 10 11 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <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> 00039C9E00000002 > <PUBCHEM_MMFF94_ENERGY> 104.8691 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.922 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18187367653141346873 10366900 7 11743840278609381862 10906281 52 18271255979240106309 11578080 2 17345175882669826459 11961588 58 13758066433654802660 11963148 33 8142082035508918041 12035758 1 18113622270437180237 12236239 1 17704348858001337623 12422481 6 18335133198836731538 12616971 3 17168143481132455846 12633257 1 17749389299297064484 12788726 201 17703519779084586153 13140716 1 18263363762122452964 13224815 77 18338520854249513438 13533116 47 18201164230530947846 13540713 5 17752212939614838767 13583140 156 17774720986454988210 13673619 4 12251901490459076839 13782708 43 13767923537743614409 14790565 3 18267874895639522713 15131766 46 15982822719826724008 15142383 8 17458339715133881173 15183329 4 18343304751916478565 15238133 3 18334300876554987668 15788980 27 16878215450669612350 15840311 113 18129107719547555757 16994733 274 16271654386888221291 17980427 23 18341326803011459197 1813 80 16877665673148786382 19141452 34 18334012821593349310 20157964 124 18131634443810828591 20511986 3 17988066842384680407 20715895 44 18412826867360419504 21033648 29 17988068011016699178 21150785 3 15482664689518537361 21403212 168 18186794756565543513 21421861 104 18041264479982339714 21792934 111 18263074423160746193 21859007 373 17751064826301158885 22122407 14 17131555041142724352 22149856 69 18196397891496962841 22182313 1 18042396933386472108 22224240 67 18335421245482618291 23559900 14 18341901788317714326 2838139 119 18272364240391880613 335352 9 18411705353063657382 34797466 226 16558753394906745485 34934 24 18343861130274505310 350125 39 18410012135780692356 3633792 109 18129382605606370329 3680242 22 18260543390686319962 404807 78 14116931648536018309 4073 2 18335703888031550938 4093350 32 17275107193840429654 4340502 62 18412266112098181183 465052 167 11818996270813383704 5104073 3 18115023146914071328 57527293 21 17749944570608479454 > <PUBCHEM_SHAPE_MULTIPOLES> 595.48 15.3 2.56 1.44 11.94 1.37 -0.25 -8.58 5.64 0.77 0.13 -0.8 -0.23 0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 1286.751 > <PUBCHEM_SHAPE_VOLUME> 327.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016660: Dexamethasone acetate
