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Showing structure for BMDB0006012 (Epimetendiol)
53477798 -OEChem-03232314563D 57 60 0 1 0 0 0 0 0999 V2000 3.6963 -1.2130 1.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 -1.6588 2.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 0.9608 -0.1281 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7769 0.5953 0.4848 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6167 -0.3498 -0.4048 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4018 -0.3437 -0.3634 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8403 -0.0538 -0.9609 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6124 1.0169 -0.0686 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9159 -0.4319 0.4499 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8229 -1.6575 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 -1.4070 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 1.9254 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 1.7182 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 2.2540 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 1.0302 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 0.2349 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0383 0.3531 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 0.4349 -2.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 -1.3714 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 1.5608 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1479 -1.0030 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9456 -0.8673 1.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5380 -1.7272 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 1.4697 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 0.0803 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 -0.7953 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 -2.1514 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 -2.3638 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -2.3652 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -1.1163 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 1.5084 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 2.8620 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 2.4960 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 2.1990 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 2.9221 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 2.8387 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 1.0830 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 1.5656 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 -0.4948 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 1.1411 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 0.4960 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 1.0787 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 0.0556 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 -0.2782 -3.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 0.5543 -2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2165 1.3943 -2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 -2.0763 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 2.1719 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 2.2033 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5513 0.7627 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -0.4018 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9947 -1.0613 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 -2.0256 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9813 -0.5457 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0376 -2.6856 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5034 -1.1787 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 -1.0918 2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 56 1 0 0 0 0 2 22 1 0 0 0 0 2 57 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 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 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 2 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477798 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 19 -0.29 2 -0.68 22 0.42 23 -0.29 47 0.15 55 0.15 56 0.4 57 0.4 7 0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 5 4 5 9 13 15 rings 6 3 4 5 6 10 11 rings 6 3 6 7 8 12 14 rings 6 7 8 17 19 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 1 > <PUBCHEM_CONFORMER_ID> 033001A600000001 > <PUBCHEM_MMFF94_ENERGY> 90.3869 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.715 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 16758875223196413016 11132069 177 17846776308270411668 12236239 1 18114185207922470310 12403814 3 18059855082334106969 12553582 1 18341343291680837455 12596599 1 17489033754976050015 12633257 1 18271822258263005411 12714826 92 18114181947520059637 13103583 49 18047786881721423699 13140716 1 18131068259578475337 13214271 11 18272646835958962085 13224815 77 18343582953742883692 13296908 3 18412820308919030088 13544653 18 18188490297647263891 13583140 156 17895734271463846964 13675066 3 18411698777236338780 14004511 7 17203888548395954366 14223421 5 18270966734646334597 14289901 80 16950279581610867508 14787075 74 18045498866294831912 14790565 3 17622725736209552304 15163728 17 11814246333843647387 15196674 1 18201430398454997572 15209289 33 18410859862749650402 15209294 21 16702306766816046331 15309172 13 18060700593500782727 15375358 24 18200867379718893613 15653759 3 18260544524035186377 15788980 27 18411133619770025638 16945 1 18130794395352319965 17349148 13 17988342806992099636 1813 80 17895485829275672157 18186145 218 17418099810434939366 18927931 339 18343021047751482134 200 152 14418134036716648263 20261772 1 18060139864092906506 20739085 24 18200604699524552928 20775438 99 13194874780833092425 20775530 9 16808717648508644579 21267235 1 18202003226442822846 22182313 1 17702674216024699444 22646028 28 16515405183246274683 23402539 116 14490191596331527956 23493267 7 18188200984181411729 23557571 272 17967527939571681693 23559900 14 18189907409116455334 26918003 58 18335132060195735488 2748010 2 18202275922612115837 312423 11 18041574610326584724 4340502 62 17970067752019784705 4921388 177 17167583787043735441 5104073 3 18272643550498787880 7097593 13 17975405824526451298 9709674 26 18058447608170492477 > <PUBCHEM_SHAPE_MULTIPOLES> 461.59 8.87 2.08 1.69 4 0.42 -0.02 -1.53 2.64 -0.55 0.13 -1.06 -0.38 0.83 > <PUBCHEM_SHAPE_SELFOVERLAP> 983.711 > <PUBCHEM_SHAPE_VOLUME> 256.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006012 (Epimetendiol)
