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Showing structure for CHEM022623: 8-Hydroxyamoxapine
43656 -OEChem-03252323113D 39 42 0 0 0 0 0 0 0999 V2000 3.0064 -3.4088 -1.7460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 -1.1185 1.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0449 1.8164 -1.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 1.3690 0.3666 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 2.4303 0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 1.4058 0.2754 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 2.7447 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 0.8233 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 2.8936 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 1.0265 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 0.7169 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -0.7651 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 -1.6041 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 0.8429 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 -1.3321 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 -0.3565 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -2.9931 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 -2.7199 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 1.5696 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -3.5495 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -0.8152 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 1.1074 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5003 -0.0834 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 3.4244 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 3.0347 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -0.2301 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 1.3641 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 2.3343 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 3.9475 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 0.7136 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 0.3989 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 2.5201 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 -0.7011 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 -3.6441 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 2.5101 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 -4.6310 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8465 -1.7437 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5217 -0.4463 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6160 2.6102 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 22 1 0 0 0 0 3 39 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 23 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 43656 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.18 10 0.27 11 0.41 12 0.09 13 0.08 14 0.18 15 -0.15 16 0.08 17 -0.15 18 0.18 19 -0.15 2 -0.17 20 -0.15 21 -0.15 22 0.08 23 -0.15 3 -0.53 32 0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.79 5 -0.9 6 -0.63 7 0.37 8 0.37 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 donor 1 5 cation 1 5 donor 3 4 6 11 cation 6 12 13 15 17 18 20 rings 6 14 16 19 21 22 23 rings 6 4 5 7 8 9 10 rings 7 2 6 11 12 13 14 16 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> 3 > <PUBCHEM_CONFORMER_ID> 0000AA8800000001 > <PUBCHEM_MMFF94_ENERGY> 83.2715 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.701 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 17822580537685321498 10871710 139 16676421256589852924 10930396 42 18118663454691196402 11370993 70 18337106864467523268 11578080 2 16445576153206944878 12553582 1 17762909762087999403 12730499 353 18409172104248507353 12788726 201 17614548672575670146 13140716 1 18263935353829363403 133893 2 18128560196520309754 13583140 156 16806709854080975345 13681431 1 17984991392687902182 138480 1 18050004394104315138 14508225 48 17765156072923035046 15403338 16 17387392564238593402 15475509 8 16979005199265884061 15502722 9 18413107234377810695 16752209 62 17839174465781903802 16945 1 18121221983060292219 1813 80 17271741476540931975 20028762 73 17554615367545836319 20600515 1 16967979287582079776 20645477 70 18199457788980128615 20775438 99 17111805346981094612 21344244 246 18272368663955027446 21524375 3 18264487462926594256 22182313 1 18261690224242599155 22907989 373 17615401897476514702 23114952 82 18337108960722761365 23419403 2 17757036351102512722 23559900 14 18337669698461777466 238 59 18341337712254731879 266924 87 18341616953917448928 2748010 2 18263099802217625867 3027735 51 17699568353116469830 3298306 158 18411142463128715908 352729 6 18195253440639995984 4017518 198 17988922298104794590 4280585 95 17980475664110382862 4371632 12 14113282554095206336 46194498 28 18268137674855216101 474 4 18409443670340358537 474229 33 18264767847440644811 5262128 65 17913500042869821967 532947 4 18340774754212529206 6138700 20 18338798893547877210 633830 44 17416989376347198840 6669772 16 18201728387886995182 7364860 26 18268988700543666651 81228 2 17116620593735314474 81539 233 18410851062113331734 9709674 26 18408884006390151515 9862522 239 18193269921758342554 > <PUBCHEM_SHAPE_MULTIPOLES> 448.52 7.9 4.29 1.16 5.52 2.25 -0.16 -5.05 -1.97 -4.93 -1.23 -0.05 0.38 1.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 981.739 > <PUBCHEM_SHAPE_VOLUME> 241.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022623: 8-Hydroxyamoxapine
