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Showing structure for CHEM016433: Triamcinolone acetonide
6436 -OEChem-10111921263D 62 66 0 1 0 0 0 0 0999 V2000 1.5886 0.4227 -1.0783 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 0.6258 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 2.1967 0.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 -2.7860 0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 -0.9043 0.9018 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 -2.5348 -1.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3864 1.0314 -1.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -0.6820 0.4347 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5671 0.5920 0.7463 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8800 0.2984 1.1662 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7639 -0.0396 0.1386 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6048 -0.4536 -0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9017 1.0724 1.1819 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4767 1.3801 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -1.3850 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 -1.6892 -0.5003 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1315 -0.7066 0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6098 1.6058 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 -1.6438 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 1.3769 1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4036 1.9030 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 -1.0170 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 0.6436 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -1.6920 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 -1.3051 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8135 -2.1367 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 1.8921 -1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 2.9702 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 1.1958 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -0.7594 -1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 0.5283 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 1.1933 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -0.3286 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 0.8354 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 1.0185 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 2.4512 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -0.7600 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 -2.3326 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -2.0104 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 2.0713 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 2.3232 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 -1.2281 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 -2.5967 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5503 -1.8830 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1924 0.8016 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 2.3467 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 -1.4948 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -2.7365 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4173 -1.6288 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 -2.2674 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -3.4259 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 -3.0003 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -1.8178 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 1.6266 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 1.1566 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 2.8654 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 3.0021 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 2.7648 -2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 3.9670 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 2.1589 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -1.2494 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5032 -1.7832 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 51 1 0 0 0 0 5 22 2 0 0 0 0 6 26 1 0 0 0 0 6 62 1 0 0 0 0 7 31 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 14 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 23 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 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 50 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6436 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.34 11 0.34 12 0.34 13 0.28 16 0.28 17 0.28 2 -0.56 20 0.14 21 0.56 22 0.45 23 -0.28 25 -0.29 26 0.34 29 -0.14 3 -0.56 30 -0.14 31 0.54 4 -0.68 5 -0.57 50 0.15 51 0.4 6 -0.68 60 0.15 61 0.15 62 0.4 7 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 3 21 27 28 hydrophobe 5 2 3 11 13 21 rings 5 8 9 11 13 14 rings 6 10 12 17 18 20 23 rings 6 17 23 25 29 30 31 rings 6 8 9 10 12 15 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> 9 > <PUBCHEM_CONFORMER_ID> 0000192400000001 > <PUBCHEM_MMFF94_ENERGY> 107.907 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.815 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18335700606333515690 10498660 4 18408886209471257400 10670039 82 18260268555881886932 10863032 1 18337101255493247571 11578080 2 18190185572757582141 11595378 159 16443344222022948428 12403259 415 18342737433453881064 12553582 1 17489586744968792752 12596602 18 16008753506580546137 13224815 77 18273493463938207122 13583140 156 18268692970391204451 13782708 43 18413112770992283534 13944108 23 16607436166424215709 14790565 3 17482290214024686169 15082195 135 18260817220104292317 15163728 17 17824261501526901469 1601671 61 17967818232733604700 17349148 13 17967530203103920083 17980427 23 17168151139053883525 18186145 218 18272086076359740512 18608769 82 18267313212274439482 19862831 5 18131635560850498256 20775438 99 16052608687368845020 21033648 29 18341043090673388976 21033650 10 18117018614616119140 221357 26 17988925599662838130 22182313 1 17988062504473006113 22393880 68 18342452630119920494 23557571 272 18337102454005537281 23559900 14 17918273164790791648 2838139 119 17461707412440313445 350125 39 18341619221991834459 460360 51 18266158570609897654 46194498 28 18057606662765503572 469060 322 18114760303895737929 497634 4 17845947294099760273 59755656 215 18201723963680484495 6086070 43 18337096905118806764 633830 44 17632573825487906920 7237137 82 18411982472753333333 > <PUBCHEM_SHAPE_MULTIPOLES> 595.48 11.57 2.69 1.79 5.59 0.12 -0.07 -1.28 5.21 -2.56 0.49 0.44 -0.47 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 1308.94 > <PUBCHEM_SHAPE_VOLUME> 323.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016433: Triamcinolone acetonide
