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Showing structure for CHEM024356: Fragransol C
14018335 -OEChem-09042102483D 50 52 0 1 0 0 0 0 0999 V2000 -0.0733 -1.3671 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -3.3539 -0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3348 1.4383 -1.0314 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9376 0.0275 1.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1433 2.8424 1.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 1.0194 -0.1979 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6778 -0.0661 -0.8118 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5218 0.2666 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -1.0841 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0824 -0.0387 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 2.3143 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 0.7094 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 -2.0362 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -0.2343 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0764 0.6942 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3852 -0.7466 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -1.5985 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3729 0.7190 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6815 -0.7216 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 0.0112 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2233 0.1996 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 -4.1239 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6914 1.4556 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1119 1.8577 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0890 0.7610 -2.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2420 1.0549 2.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 1.2256 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 0.0308 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 3.0402 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 2.1473 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 2.7711 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 1.7656 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8462 1.2486 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6254 -1.3157 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -2.3292 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9097 -1.2740 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 -0.5700 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 -5.1544 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 -3.7341 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5797 -4.1174 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 2.2528 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5331 2.2941 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7455 1.0179 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8177 1.4635 -2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4335 0.4205 -2.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6277 -0.0890 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6026 0.9664 3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2843 0.9384 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1201 2.0429 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8126 2.4301 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 50 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14018335 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 53 54 49 11 24 51 57 31 66 20 39 29 27 41 40 34 59 36 46 17 26 55 37 48 42 58 22 23 35 44 16 33 50 30 28 47 43 45 19 32 4 56 9 15 62 5 61 38 21 25 1 2 52 65 60 12 64 10 3 18 6 13 7 63 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.36 10 -0.14 12 -0.15 13 0.08 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 -0.18 22 0.28 23 -0.29 24 0.42 25 0.28 26 0.28 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 41 0.15 5 -0.68 50 0.4 6 0.14 7 0.42 8 -0.14 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 5 1 6 7 8 9 rings 6 10 15 16 18 19 20 rings 6 8 9 12 13 14 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00D5E71F00000008 > <PUBCHEM_MMFF94_ENERGY> 106.2442 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.781 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18113616824556214856 10493431 412 18340206396958501222 10670039 82 14261085237375923027 10835480 77 18261386711752068429 10906281 52 18114762472406114948 10912923 1 17631726068143129487 11089746 13 17489866042107057192 12035758 1 17967543393064459561 12166972 35 11887674017947926570 12236239 1 17275104998980161831 12596602 18 17775012279927605611 13140716 1 18266746976512144216 13540713 4 17971188132012502644 13583140 156 18343297098506231751 13631057 29 17986663982214083839 13955234 65 18337674084304771938 146900 427 18343586231050766346 14790565 3 18264773345241812308 15081414 286 18337963302447562572 15183329 4 12966862221187928724 15475509 35 16805876279235662362 15927050 60 18410009983950388178 19784866 170 18407760339660464190 20645477 70 18197772215716285727 21033648 29 17967817103188561637 21130935 74 18410020905603381451 21150785 3 17417805184020747597 21521721 280 18342460365830846048 21703447 108 17898844656746988194 22224240 67 18411419557128183626 23081809 10 17203325585309756935 23559900 14 17678188095947731966 34934 24 18409722954604257990 4073 2 18334294250111442151 4340502 62 17240197742919210704 4403749 210 18191582154319865442 5104073 3 18188770518425199728 5758199 1 18271529779505884856 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 16.6 2.96 1.4 2.01 2.8 -0.28 -12.11 -4.83 4.9 -0.15 -2.81 -0.43 1.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 1082.556 > <PUBCHEM_SHAPE_VOLUME> 283.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024356: Fragransol C
