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Showing structure for CHEM018168: Imazodan
55918 -OEChem-10091913153D 30 32 0 0 0 0 0 0 0999 V2000 6.1850 0.0828 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4768 0.0341 0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 1.0475 -0.4941 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1641 1.0190 -0.5222 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5785 -0.6967 -0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 -1.3062 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 -0.0233 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2192 -0.9721 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 -0.0086 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.0198 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 -1.1727 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 1.1698 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 0.0639 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 -1.1586 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 1.1841 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2769 1.1100 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3112 -1.0271 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 0.6344 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -1.9321 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0668 -1.8553 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 -1.8715 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0599 -0.5634 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 -2.0994 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 2.0855 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 -2.0927 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 2.1286 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 1.8040 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9179 2.1000 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 -2.0233 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4810 1.1828 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 17 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 55918 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.57 10 -0.02 11 -0.15 12 -0.15 13 0.57 14 -0.15 15 -0.15 16 -0.3 17 0.04 18 0.08 2 0.33 23 0.15 24 0.15 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.51 30 0.15 4 -0.37 5 -0.57 6 0.06 7 0.3 8 0.06 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 3 acceptor 1 4 donor 3 2 5 17 cation 5 2 5 16 17 18 rings 6 3 4 6 7 8 13 rings 6 9 10 11 12 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000DA6E00000001 > <PUBCHEM_MMFF94_ENERGY> 52.4165 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 18260267452069789170 10968037 39 18409168826708412484 11287383 113 16660650682133934313 11401426 45 18272931618218635509 12107183 9 17615685133469022441 12236239 1 18408603660810316258 13167823 11 18335417967584204155 13288520 33 18342738538061906927 13533116 47 17676480602309176066 13760787 5 18335696157053027111 13862211 1 18342453759796689127 14123238 8 18187364328651601430 14251764 18 18412267238249947017 15196674 1 18340487768344235295 15788980 27 17748827406295936021 17834072 33 18408885161097985719 17834076 25 18272369771961091418 19489759 90 16559033775062116395 200 152 18410572881360745409 20645477 70 18187080603592550002 21267235 1 18409736136533810534 23402539 116 18202277013718107101 23536379 177 17967249776188718609 23559900 14 18343014540665149080 26918003 58 17821450170431884736 300161 21 18410287012643001355 3004659 81 18335704923397769590 34797466 226 16773521069726805312 3545911 37 18410856560262392262 4214541 1 18410011027104214269 42788 4 18410856563934763364 4340502 62 17167584886091464650 4463277 17 18413107264289821792 474 4 17677902412562259364 474229 33 18413671314034569223 5104073 3 18410293652757387401 5374978 207 18412538808641826048 537710 114 18413673517178595240 542803 24 18410855460138711310 59755656 215 18131359570737338438 7495541 125 18201435925750847265 > <PUBCHEM_SHAPE_MULTIPOLES> 344.64 13.21 1.36 0.7 0.61 0.05 -0.04 -0.26 -0.75 -0.2 0 0.22 0.02 -0.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 756.513 > <PUBCHEM_SHAPE_VOLUME> 186.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018168: Imazodan
