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Showing structure for CHEM008117: Nuarimol
91683 -OEChem-10091909233D 34 36 0 1 0 0 0 0 0999 V2000 0.9418 2.5792 1.5801 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1603 -0.6638 -0.7454 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 0.0528 2.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -3.1158 -1.1714 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 -2.5846 0.6848 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -0.0734 0.5796 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1708 -0.2299 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 1.2619 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 -1.2930 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6721 0.3527 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 -0.9595 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 2.4458 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 1.1257 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.0575 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2639 -1.5428 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 0.2055 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -1.1064 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9879 3.6140 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 2.2939 -1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8658 -0.5241 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0692 3.5380 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 -3.3186 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 0.9041 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 -1.4398 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3741 0.2049 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 0.5217 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 -1.8997 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 -0.9501 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4092 0.6538 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 -1.6775 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 4.5913 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 2.2365 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 4.4475 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3353 -4.1618 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 20 1 0 0 0 0 3 6 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 4 22 1 0 0 0 0 5 15 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 24 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91683 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 7 11 4 12 8 2 9 6 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.16 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.19 21 -0.15 22 0.47 23 0.15 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.62 5 -0.62 6 0.71 7 -0.14 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 3 donor 1 4 acceptor 3 4 5 22 cation 6 4 5 9 14 15 22 rings 6 7 10 11 16 17 20 rings 6 8 12 13 18 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0001662300000001 > <PUBCHEM_MMFF94_ENERGY> 89.1994 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 15043637233671931322 11578080 2 18130220587679682313 11640471 11 17751089015915399124 11833330 49 18335414707514037965 12035758 1 18342173375984141889 12054548 360 18337955721888255285 121448 382 17983560927796590353 12553582 1 18265612259154260682 12643181 29 17834688098255299062 12714826 92 18413112770638413810 12788726 201 18260263040558628123 13140716 1 18339637940345245377 13149001 5 18269812299024880213 133893 2 17476091588415919907 13583140 156 17845633882406035538 13681431 1 17834113426269372587 14790565 3 18267592316825218057 14863182 85 17188086170056141805 15490181 8 17690002232476120355 15906896 17 18187654539713306651 16752209 62 18337379457499429495 16945 1 18261955133029250113 17492 54 18115297870218393733 1813 80 18053405436856299319 20600515 1 17843709834923445775 20602899 9 17914053097086646314 20645476 183 18190738622563440036 20691752 17 17975689807536930242 20905425 154 18196934581398499692 21330990 113 17910992108539128579 21524375 3 17825953615456704756 22112679 90 18124060015465237082 22182313 1 18122887983678716925 2255824 54 17474956900705296431 22907989 373 18339094708681638796 23419403 2 17631717400149903904 23557571 272 18270666654393660840 23559900 14 18199178500569240738 23598288 3 18261391092328482090 25222932 49 15749695330156283045 2748010 2 18196914772676631169 298252 57 18044934563110324840 3091708 16 9276272273050921737 352729 6 17978789004445582451 394222 165 17319290904924658208 4409770 3 18410573942370888895 474 4 17398389732740580081 497634 4 17486808331252894052 6138700 20 16754932365687707558 7164475 11 18335428988865730078 7364860 26 17480588582124931539 81228 2 18338508737840569715 9981440 41 17834390121047950536 > <PUBCHEM_SHAPE_MULTIPOLES> 431.51 5.49 4.48 1.42 7.14 0.2 0.25 -1.41 -1.62 -5.62 -0.37 0.14 0.21 0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 952.905 > <PUBCHEM_SHAPE_VOLUME> 232.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008117: Nuarimol
