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Showing structure for CHEM024416: Cepharadione B
189151 -OEChem-03252307053D 39 42 0 0 0 0 0 0 0999 V2000 -2.3317 -2.1241 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3974 -3.9262 0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -1.3431 0.1203 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 1.1603 0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 1.8671 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 0.1337 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 -0.2351 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 1.4913 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 0.7836 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -0.8806 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 2.1390 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 2.4687 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -1.6187 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 -2.2355 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -0.5112 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 -2.6020 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4094 0.9304 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1639 0.5311 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 3.1663 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 3.2822 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1088 1.5596 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6908 2.8798 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 -2.3301 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 -4.5866 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 3.5250 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 -3.0056 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 -0.4451 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 4.2103 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 3.7381 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8289 3.4168 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 3.7835 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1685 1.3236 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4183 3.6846 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 -1.4950 1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -3.2527 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 -2.4438 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 -4.1180 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 -5.6270 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 -4.5718 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 19 2 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 18 21 1 0 0 0 0 18 27 1 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 22 2 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 189151 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 0.09 12 -0.15 13 0.08 14 -0.15 15 0.48 16 0.08 17 0.63 18 -0.15 19 -0.15 2 -0.36 20 0.3 21 -0.15 22 -0.15 23 0.28 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 32 0.15 33 0.15 4 -0.57 5 -0.48 8 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 5 6 8 10 15 17 rings 6 6 7 10 13 14 16 rings 6 6 7 8 9 11 12 rings 6 9 11 18 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0002E2DF00000001 > <PUBCHEM_MMFF94_ENERGY> 109.2034 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.712 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18126261247489787576 10411042 1 17474105883575585790 10616163 171 18408888472496912305 10693767 8 17553468198786481391 10967382 1 18122060897088486121 1100329 8 18337386020652179890 11370993 70 18337947892141944489 11578080 2 13024651594213045585 12173636 292 18410570690938000260 12553582 1 16248001387386799369 12788726 201 18117835731938390074 13140716 1 18409737274288629217 13583140 156 16805594859159874953 138480 1 17474387972146433767 14178342 30 18193819665162478936 14790565 3 18266468607383137124 15196674 1 18338233760886075148 16087824 20 18195244641249707727 16728300 4 16956730244659400202 16945 1 18266182738094927393 19591789 44 18410856555598166281 19930381 70 17905606601638730601 20028762 73 18272923913200775103 20510252 161 18197221553469002176 20739085 24 17258805627930448409 20775438 99 16401642263397009871 20905425 154 17836935864323435716 21197605 99 18410304610268920643 221490 88 17689443681017674339 22182313 1 18341069452934790222 2334 1 18337956825752632209 23558518 356 18187929533515613914 23559900 14 17835232346796401818 238 59 17322070504932492189 2748010 2 18410018766318640655 3091708 16 9339335879032166027 335352 9 18265894649211466100 3380486 145 17687464980999786363 350125 39 18337398235175478009 352729 6 18410295783166835817 474 4 18196087742575155097 5104073 3 18409728422255927472 59554788 170 18194700373301080878 6138700 20 17907299854289262318 6443956 14 17255966667448193589 7364860 26 17835519319320617455 9709674 26 18412547582764107021 9981440 41 18338227172437496107 > <PUBCHEM_SHAPE_MULTIPOLES> 465.45 6.34 5.32 0.73 0.39 4.09 -0.02 -4.53 -0.27 -0.45 0.72 -0.21 0.45 0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1052.854 > <PUBCHEM_SHAPE_VOLUME> 245.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024416: Cepharadione B
