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Showing structure for FDB003417 (Cyclohexyl acetate)
12146 -OEChem-09042103383D 24 24 0 0 0 0 0 0 0999 V2000 1.1653 -0.8309 -0.0956 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 0.8284 1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -0.3474 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 0.9650 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 -1.4061 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 1.4741 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5746 -0.8972 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8782 0.4154 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 0.0102 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 -0.2115 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 -0.1747 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 0.8194 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 1.7481 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 -2.3136 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1236 -1.7055 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 2.3746 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 1.7633 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6642 -0.7488 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 -1.6521 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8606 0.7876 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 0.2340 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 0.0008 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 -1.2404 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1163 0.4658 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12146 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 7 2 10 4 6 5 3 8 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 10 0.06 2 -0.57 3 0.28 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 00002F7200000001 > <PUBCHEM_MMFF94_ENERGY> 10.4069 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18335133241311657473 11062470 55 15140680280458033439 12716758 59 18410291389293992283 12897270 3 18412261722615230974 12932741 1 18202562886646363468 12932764 1 18272368680770645730 14325111 11 18336547127217912292 14390081 3 18341324531031573297 15775835 57 18187650137224076448 16945 1 18335698360265709139 19973954 147 18341612641764697144 20201158 50 18131352977440006782 20645464 45 18201707479458436682 20871998 184 18270406104403027887 21040471 1 18263358097023399845 23235685 24 18335417924776722165 23552423 10 18114182002906254447 2748010 2 18120650503190869045 3248919 1 17313380136598303930 369184 2 18411974763197391923 5084963 1 18341338841931084368 6333449 129 18411979161291356263 > <PUBCHEM_SHAPE_MULTIPOLES> 194.06 4.85 1.36 0.82 2.06 0.04 0.02 0.11 -0.54 -0.78 0.02 0.4 0.07 0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 377.343 > <PUBCHEM_SHAPE_VOLUME> 116.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003417 (Cyclohexyl acetate)