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Showing structure for BMDB0012329 (4-Oxoretinol)
5289090 -OEChem-09042100313D 50 50 0 0 0 0 0 0 0999 V2000 -4.8280 2.9614 -0.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4585 1.0886 1.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 -1.0936 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3059 -0.2302 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 -0.1948 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8049 0.8961 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8795 -1.9508 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6758 -2.0428 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 1.1207 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 1.7590 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 -0.8625 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 2.0686 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6806 -0.2939 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 -0.8931 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 -2.2919 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.1631 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -0.5473 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 0.2686 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 -0.0228 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9592 -1.3697 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4639 0.9239 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9590 0.8694 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8888 0.2047 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1562 -0.8505 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5007 1.5166 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3339 0.5278 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2405 -1.3380 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 -2.6787 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7330 -2.5165 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4879 -2.5931 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9895 -2.7909 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -1.4855 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 -1.8547 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 2.6098 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 2.8146 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 1.5778 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6303 0.6778 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -2.6885 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -2.9876 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 -2.3208 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 0.8407 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 -1.5327 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 1.2536 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5828 -2.1720 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -1.5173 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5463 -1.5034 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 1.8709 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3338 1.6734 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3716 -0.0702 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1699 0.3419 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 22 1 0 0 0 0 2 50 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 12 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 22 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5289090 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 14 13 9 3 29 10 8 16 12 5 2 4 7 25 26 24 6 17 15 11 27 22 23 18 19 30 31 20 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.57 10 0.49 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 -0.68 20 0.14 21 -0.29 22 0.42 3 0.14 33 0.15 37 0.15 41 0.15 42 0.15 43 0.15 47 0.15 5 -0.14 50 0.4 6 0.06 9 -0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 20 hydrophobe 3 3 7 8 hydrophobe 6 3 4 5 6 9 10 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> 0050B48200000001 > <PUBCHEM_MMFF94_ENERGY> 52.3625 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18409729578150281298 10411042 1 18048039868528751387 11315181 36 17458627856057876047 12091667 2 18411418435957167846 12403259 415 18059849593286814112 12596602 18 18113334207175966368 12616971 3 16443642236786373303 12838862 33 18041272189612100941 13073987 5 18261391122809841330 13288520 33 9151170952713430751 13403585 85 18335422365551444485 14251764 18 17822010943728586412 14341114 176 18260836959895063006 14598715 104 18201986734517980064 14844126 61 17896049900485376259 14933364 13 18411141333900476420 15183329 4 12031793543793019156 15716309 27 15357696401181204250 17093844 174 18407757045315053161 17780758 139 17603590750935856107 17844677 252 18410582798851682092 17980427 23 17968105230658099647 18643901 69 10087634910707191721 18927931 339 18187937196323254479 19489759 90 17967252013571293715 20281389 69 18412265017366940800 21033648 29 18201145629401908184 21756936 100 18411974793420925342 23198884 109 14333410042772333805 23402539 116 18186522116120464879 23559900 14 17979637827781525663 2916195 48 18343580768005339650 3663271 9 18040148514197215410 4073 2 18113908164988636074 504843 32 17131827720543637678 5104073 3 18187646847659059850 5364581 5 18192433184804528472 59682541 35 18410302423787480817 636775 72 18342173336755579305 9953998 17 18333169466337057281 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 21.1 2.31 1.06 42.26 0.45 0.28 7.07 5.79 -3.23 -0.32 -0.17 -0.24 1.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 887.138 > <PUBCHEM_SHAPE_VOLUME> 258.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0012329 (4-Oxoretinol)
