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Showing structure for FDB021829 (Levothyroxine)
853 -OEChem-10181906343D 35 36 0 1 0 0 0 0 0999 V2000 0.1452 -0.7053 -3.2376 I 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 -2.5381 2.5635 I 0 0 0 0 0 0 0 0 0 0 0 0 6.5938 -0.2308 -0.4170 I 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 3.3282 1.1084 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 -1.8028 -0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 2.1687 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3925 1.8411 -1.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 2.3604 0.5429 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6915 0.6274 1.3866 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0747 -0.8502 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 0.5797 0.7603 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5993 -1.1060 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8409 -1.5826 1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0345 -0.8577 -1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -1.5723 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 -1.0925 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 -1.8173 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4013 1.5715 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -0.7595 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 0.4553 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -0.9537 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 0.0989 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 1.5080 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0508 1.3298 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 -1.0714 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 -1.5822 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6421 0.9223 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3087 -1.7662 2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 -0.4861 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7069 0.0091 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3932 0.2599 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 0.6439 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 -1.9213 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 2.8166 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 2.0549 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 18 1 0 0 0 0 6 34 1 0 0 0 0 7 18 2 0 0 0 0 8 24 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 18 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 853 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 19 27 28 14 20 24 15 9 13 22 25 12 8 10 11 26 18 21 3 7 4 6 5 17 16 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.08 10 0.14 11 0.33 12 -0.14 13 -0.15 14 -0.15 15 0.08 16 0.08 17 0.08 18 0.66 19 0.08 2 -0.08 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 28 0.15 29 0.15 3 -0.08 30 0.36 31 0.36 32 0.15 33 0.15 34 0.5 35 0.45 4 -0.08 5 -0.17 6 -0.65 7 -0.57 8 -0.53 9 -0.99 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 3 6 7 18 anion 6 12 13 14 15 16 17 rings 6 19 20 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000035500000001 > <PUBCHEM_MMFF94_ENERGY> 69.1213 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.029 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 17972020454226175149 10165383 225 17821449036861445606 11763715 3 17471026138046452902 12236239 1 17275388733400249318 12596602 18 15575007199035956725 12633257 1 17532081877339828372 12788726 201 18340488838556113544 13103583 49 14562539453324235261 13149001 5 14763768866809010175 13402501 40 18410011026814479673 13544653 18 10953457423209286075 13583140 156 18341904021015457815 14178342 30 17313396646970055083 14279260 333 18267584616480950198 14466204 15 18410004417175816040 14739800 52 18189041024102662321 14790565 3 17476356579952448112 15209294 21 18040152899084926639 15238133 3 18336271214946673060 15295992 7 18336552736593030810 15475509 84 17393590398934442025 19930381 70 16540721743418384467 20511986 3 17274528937135248482 20723712 36 16950291693097110135 20739085 24 16733550386167979931 21033648 29 17967251983986635417 21279426 13 18411422804603305772 21475661 188 18408880758920368937 21709351 56 18059853999527796454 23227448 37 18342173418791402519 23402539 116 13686303469699040046 23419403 2 15232405212402377214 2838139 119 18202561757112565429 3633792 109 16128109840909898686 392239 28 18115322171491014203 4325135 7 17917712418720095415 469060 322 16038015166439979194 5081480 168 16626901018507262189 57724786 102 18190179169473319340 5895379 119 17626098646792599121 5951187 136 17262998057789407189 59755656 520 18186519920991730690 633830 44 18335411413828035878 9981440 41 16905225185950760776 > <PUBCHEM_SHAPE_MULTIPOLES> 513.19 11.91 3.12 2.21 1.02 1.94 -1.06 6.08 0.27 0.34 1.7 -0.58 -1.27 1.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1008.296 > <PUBCHEM_SHAPE_VOLUME> 318.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB021829 (Levothyroxine)
