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Showing structure for FDB004313 (5-(Methylthio)-pentanonitrile)
93320 -OEChem-10012102283D 19 18 0 0 0 0 0 0 0999 V2000 3.3146 -0.6262 0.0267 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2006 0.6477 0.0198 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -0.6056 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 0.1920 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 0.3268 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 -0.7322 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 0.7577 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 0.0399 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -1.2595 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 -1.2502 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 0.8260 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 0.8668 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 0.9701 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 0.9633 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -1.3884 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 -1.3777 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 0.3701 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 1.3942 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 1.3487 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 8 3 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 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 93320 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 6 26 30 17 37 11 29 24 34 23 27 19 12 14 36 10 15 9 21 5 16 8 31 2 3 35 13 20 32 4 33 22 18 25 7 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.46 2 -0.56 5 0.23 6 0.2 7 0.23 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 7 hydrophobe 5 1 3 4 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00016C8800000001 > <PUBCHEM_MMFF94_ENERGY> 4.8438 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18413108363911998410 12932764 1 15430305983888610339 14123238 8 18113619005808458599 14325111 11 18410855481808973446 17834076 25 18060421313294376200 18342897 14 18408040719267747816 190213 19 16443064984607699358 20211469 26 10807937067530796630 20645477 70 18130510726006394286 20719005 15 18410575093511612779 21293036 1 13183018518705410610 22485316 2 18410571790676656290 > <PUBCHEM_SHAPE_MULTIPOLES> 163.5 8.71 0.92 0.62 0.46 0.04 0 -2.04 -0.07 0.26 0 0.08 0.01 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 276.714 > <PUBCHEM_SHAPE_VOLUME> 110.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004313 (5-(Methylthio)-pentanonitrile)