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Showing structure for FDB014408 (Eremophilene)
6431897 -OEChem-12282200443D 39 40 0 1 0 0 0 0 0999 V2000 0.8016 0.2646 -0.6477 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5734 1.2104 0.3444 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7158 0.6457 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 -1.1891 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 -0.1262 0.3037 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1902 -2.1066 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 0.6764 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 -1.6421 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 0.3651 -2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9709 -0.7375 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -1.6154 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 2.6699 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9903 0.3608 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4783 0.9431 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7770 0.2809 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0228 1.2248 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 0.4376 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 1.7225 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 0.0448 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 -2.1103 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -3.1471 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 1.3368 1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 0.6896 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 -1.9823 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -2.1704 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.1313 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 -0.3341 -2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 1.3669 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 -0.6825 2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9507 -1.2032 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 -2.6508 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 2.7638 -1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 3.1174 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 3.2777 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 1.2776 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 0.1973 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8681 1.8075 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8016 0.6377 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 -0.1367 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6431897 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.14 10 0.14 11 -0.29 13 -0.28 14 0.14 15 -0.3 31 0.15 38 0.15 39 0.15 4 -0.28 5 0.14 6 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 1 2 4 7 10 11 rings 6 1 3 4 5 6 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0062249900000001 > <PUBCHEM_MMFF94_ENERGY> 36.6668 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.185 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18337102371957936514 10980938 120 18408598158788411690 11086676 242 18041832922792308634 11471102 22 18260547779673112017 12011746 2 18337381652501595758 12202030 40 15068882162516375738 12251169 10 18408316709270320490 12382932 28 18409444799652760059 12423570 1 14454480987981145846 12491281 212 18340207500211117610 12507560 14 18268976635758823601 12696612 119 18409165528126095376 12932764 1 18260561047259612429 13134695 92 18115858625005299700 13571099 52 17131830949894312651 13839132 238 17984720053628269028 13922767 16 18261946345926900677 15501101 241 18113892732864575462 15775835 57 18335704995842624808 16945 1 18334564725107111022 17357990 137 18201453449333433369 18186145 218 18131080290319759509 18981168 100 17415313682156008643 192875 21 18200858635329158553 20233049 118 18262812769531985940 20510252 161 17257936420906740208 20511035 2 18114468966888462910 20559304 39 18337687308075766913 21501502 16 18266169720017476126 21524375 3 18201435947267861957 21665062 11 18410300181023716112 21731516 1 11169905113231546617 230 275 18130796654578762689 23402539 116 17703491282086859279 23557571 272 16343699907519780833 2748010 2 18266470969266405823 276578 36 18336000725762952404 474 4 18343586222645662353 568465 68 17603590681630817274 59915604 170 11167932610840929958 6333272 397 18343022241746875115 74978 22 18339928207083041879 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 5.33 2.12 1.38 3.86 0.15 0.25 1.27 -1.77 -0.99 -0.02 -0.05 0.17 -0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 629.898 > <PUBCHEM_SHAPE_VOLUME> 178.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014408 (Eremophilene)
