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Showing structure for CHEM008273: Fenazaquin
86356 -OEChem-10091909273D 45 47 0 0 0 0 0 0 0999 V2000 -1.1427 -1.1658 0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8374 -1.8880 -0.7335 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6838 -0.4369 -1.2739 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 1.1766 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 0.2007 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 1.5298 -2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 0.6027 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7142 2.5495 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 -1.0538 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 0.5425 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -1.6127 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.9664 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 -0.3701 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 -2.6005 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 -2.4611 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 -0.8902 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 0.3535 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1484 0.5383 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3854 1.3804 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7852 1.7704 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 2.6016 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2443 2.7965 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 -1.5970 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2856 2.2686 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 0.6501 -2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5476 1.9467 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -0.3012 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9165 1.3302 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 0.3419 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5005 3.2107 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 3.0768 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 2.4207 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2723 -1.3459 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 1.5028 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 -2.9402 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -0.0942 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 -2.4482 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 -3.6224 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 -3.2259 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 -2.6201 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 1.2428 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7267 1.9485 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 3.3970 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7642 3.7468 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 -2.3786 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 86356 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 40 22 30 39 2 14 8 42 35 33 41 26 7 34 46 10 43 45 21 29 15 9 12 38 4 16 25 44 11 27 36 20 37 17 6 19 31 28 23 32 18 3 24 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 0.14 15 0.28 16 0.39 18 0.31 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 0.47 3 -0.62 33 0.15 34 0.15 35 0.15 36 0.15 4 0.14 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 3 2 3 23 cation 4 4 6 7 8 hydrophobe 6 17 18 19 20 21 22 rings 6 2 3 16 17 18 23 rings 6 5 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0001515400000001 > <PUBCHEM_MMFF94_ENERGY> 76.8339 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.403 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18411133636638710481 10670039 82 18408603673716694052 10871710 139 18410855447887162957 10928967 22 11383840363429411580 12788726 201 18044367468704237851 13590594 115 17467346730195846922 14187579 7 18202001066175038953 1420 369 10592042453495739420 14251764 38 18121784091417063552 14251764 75 18197790911914913353 14739800 52 18195506286040075384 14790565 3 17842002079319525609 14840074 17 17168153359594537380 14848178 96 18334013878461200692 14931854 50 18342172254586610493 15003188 33 18059299738667884542 15163728 17 18201449021412282871 15183329 4 18187365424971042462 15342168 16 18114182995465822975 16994733 274 16372106873335570495 18608769 82 18338520867113472603 21033648 144 17894908499334530407 21315763 76 18040425620580659140 21864079 5 18335986376235174739 221357 26 18059854008117561827 22393880 68 18131912676329921288 23559900 14 17486766381706395199 245318 6 17677632993136639068 2838139 119 18411135870580730620 312425 54 11170179974090575124 312425 83 17988372489790865414 3459 110 15286222707572874509 3472631 163 18341049597775487949 351380 3 11383839276960427836 38570 142 18191324705321532594 445580 204 18411418427773395572 46194498 28 17130989935516574636 469060 322 16516261754924461411 474 4 18114181900075167147 5048184 11 18409732820265365161 5895379 119 18057882438220184746 6034566 193 17605577606448072477 6299153 45 18262228912342451714 6328613 192 17968949720851803068 633830 44 18262799562449930771 7288768 16 17822297876938791731 7808743 9 18334576875569422754 7970288 3 11527948950024541164 9981440 41 18334572486129353330 > <PUBCHEM_SHAPE_MULTIPOLES> 457.5 13.11 3.24 1.35 4.74 0.28 -0.25 8.36 -4.46 -1.16 0.51 0.25 0.03 -1.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 988.08 > <PUBCHEM_SHAPE_VOLUME> 249.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008273: Fenazaquin
