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Showing structure for FDB015668 (beta-Neoclovene)
595094 -OEChem-03252308483D 39 41 0 1 0 0 0 0 0999 V2000 -0.3153 -0.5451 -0.2460 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1834 0.8451 0.4335 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2375 1.0709 -0.2011 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0777 -0.2034 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 -1.2926 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 -0.2174 -1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 0.9666 -1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 1.7963 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -1.1540 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 0.8452 1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 1.1655 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8316 -0.0084 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -0.6231 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8509 -0.2552 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8777 -2.3904 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 2.0170 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 -1.6751 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -2.1603 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9421 0.0718 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 -1.0765 -2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 0.8160 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 1.8829 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2754 2.0782 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 2.7430 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 1.7368 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 0.8669 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 -0.0360 2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4808 1.8061 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 1.1502 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 0.6898 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 0.3982 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 -0.9588 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 -1.4333 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 -1.0050 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 0.2177 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 -0.1976 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -0.6866 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -3.0517 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -2.7787 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 595094 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 0.14 14 0.14 15 -0.3 38 0.15 39 0.15 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 4 12 13 hydrophobe 6 1 2 8 9 11 14 rings 7 1 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 0009149600000001 > <PUBCHEM_MMFF94_ENERGY> 79.1241 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.292 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18263928902530177356 11578080 2 17316444522718356124 11769659 78 17969492878366815698 12423570 1 10425971624557242028 12491281 212 18114191782584009485 13024252 1 14057561177061834176 13172582 1 17895468137756824787 13380536 243 17968374546381895695 13538477 17 18259705609553278958 13581323 91 18409453565997457097 13898156 1 18042424541204096133 14115302 16 18261675973593709119 14128692 85 18116440417091154798 144361 1 18116170895029339398 14817 1 17615070755645802921 14993402 34 18041003890560767879 15001771 113 18188781663569757879 15219456 202 17418088806665345296 15557651 10 14620213218513606554 15852999 172 18200316489975402967 16945 1 18336259067993000809 22344851 262 18041852722159032701 23402539 116 18272357677686562205 23419403 2 17254223271323701452 23559900 14 18271807883392216926 2748010 2 18195803200864876103 369184 2 16773787100137860356 5084963 1 18201447921736942412 528886 8 18187081736951758334 53812654 72 18113886182738807718 63268167 104 17022619788375166709 77492 1 17748828505353883097 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 3.92 1.79 1.53 0.67 0.47 -0.04 0.52 -0.26 -1.09 -0.18 0.65 -0.31 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 660.419 > <PUBCHEM_SHAPE_VOLUME> 173.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015668 (beta-Neoclovene)
