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Showing structure for BMDB0109600 (4-Oxoretinal)
53481523 -OEChem-09042100383D 48 48 0 0 0 0 0 0 0999 V2000 6.6590 0.5669 0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0190 -1.0718 0.6837 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2377 0.8089 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 -0.1005 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 0.0269 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4332 -1.4284 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 -2.1218 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -1.4164 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 1.3684 1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5314 1.9698 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 0.5509 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 -2.3389 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 -0.0307 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 0.5595 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7304 1.9579 -0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 -0.0654 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 0.4271 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 -0.3038 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6555 0.1076 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9367 1.4869 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7048 -0.6576 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1388 -0.2956 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 -1.5128 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 -1.8759 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 -2.2012 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4073 -3.1441 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 1.9270 2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6299 0.5643 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 2.0489 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3944 2.5621 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 2.6716 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7596 1.5942 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8628 1.5418 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 -1.8251 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 -2.9255 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 -3.0454 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 -1.0070 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 2.6499 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 1.9754 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 2.3963 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 -1.0738 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 1.4185 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1036 -1.3042 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9758 1.7995 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4428 2.2431 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 1.5688 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5229 -1.6535 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4106 0.6887 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481523 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 12 16 1 6 7 5 10 4 9 14 15 2 3 8 20 19 13 21 11 18 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.57 11 -0.15 12 0.14 13 -0.15 14 -0.14 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.14 21 -0.14 22 0.5 3 0.2 33 0.15 37 0.15 4 -0.14 41 0.15 42 0.15 43 0.15 47 0.15 48 0.06 5 0.45 6 0.06 7 0.14 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 20 hydrophobe 3 3 9 10 hydrophobe 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 033010330000000C > <PUBCHEM_MMFF94_ENERGY> 58.5556 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18341895255920863752 11719270 70 18342455924154680063 12516196 113 18413671305681946337 12730499 353 18272087193362440982 13073987 5 18201442420395519777 13533116 47 18131633352710092578 13685833 64 18334860515747753027 13885169 127 18187644675286608237 14251764 18 18202283611378645751 15183329 4 11963388531767162215 15419008 91 17749935761773740861 15475509 35 17459452379090981754 15510794 2 18259706719111140891 15716309 27 18411418428258510439 16120349 18 18271803554065357857 17844677 252 18261116236117959445 20157964 124 18413390934311351282 20397935 70 18272656722799864166 21267235 1 18342177718544393206 21315763 28 18260547818866069501 21623969 137 18341615897671706543 220451 1 17775284984897199799 22224240 67 18202278134530731606 239999 70 18335704910370839206 29717793 49 12973602218475302002 3004659 81 17240769479695276357 3383291 50 17894639184428295259 4073 2 18041002907108599043 42630746 31 18202283581071489686 4340502 62 18060699498263140286 5104073 3 18270396066621105457 59682541 35 18410291453787099841 6441014 3 17115795414771336455 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 22.34 1.96 1 44.73 0.31 0.14 4.04 5.81 -2.37 -0.42 -0.75 -0.11 1.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 891.743 > <PUBCHEM_SHAPE_VOLUME> 257.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109600 (4-Oxoretinal)
