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Showing structure for CHEM019994: Iomazenil
10251042 -OEChem-03262313373D 36 38 0 0 0 0 0 0 0999 V2000 -5.1215 -1.5514 0.3854 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 -2.0874 -1.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3139 0.3595 -0.0953 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 -1.4201 0.8211 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 1.0530 -0.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -1.9079 0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 1.6857 -0.5195 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 0.0278 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 -1.1732 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 1.0971 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3569 -0.0653 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 0.4351 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8927 -1.4354 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 2.0409 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 2.3555 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 -3.2107 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 0.0650 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 2.4609 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -0.2936 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 1.3167 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 -0.3134 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6904 0.5613 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 -1.8267 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 -0.8822 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 2.9862 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 3.2747 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1115 -3.8636 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -3.0833 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 -3.6727 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0097 3.4373 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4100 1.4310 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6709 -0.5036 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5607 -1.2657 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6570 0.0765 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5777 0.7754 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6860 1.5251 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 14 25 1 0 0 0 0 15 18 2 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10251042 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 15 18 12 7 3 9 8 4 16 2 6 13 5 10 11 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.08 10 -0.02 11 0.09 12 0.14 13 0.54 14 0.04 15 -0.15 16 0.3 17 0.08 18 -0.15 19 0.81 2 -0.57 20 -0.15 21 0.28 25 0.15 26 0.15 3 -0.43 30 0.15 31 0.15 4 -0.57 5 0.33 6 -0.66 7 -0.57 8 -0.33 9 0.48 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 hydrophobe 1 2 acceptor 1 4 acceptor 3 5 7 14 cation 5 5 7 8 12 14 rings 6 10 11 15 17 18 20 rings 7 5 6 8 9 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 009C6B2200000001 > <PUBCHEM_MMFF94_ENERGY> 69.1715 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.574 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17979073013854619143 10493431 412 18339927008766281665 10616163 171 18410294692572235787 10967382 1 18194964033275375269 11524674 6 17275098402401344206 11578080 2 13613147407678825864 11680986 33 18124601877725509247 12236239 1 18040434382767317632 12390115 104 18129393613185758329 12553582 1 18336531811586269210 12715332 25 18272091651264441039 12788726 201 18198924650015426445 12838862 33 18338498765164482501 13140716 1 17615965951352744177 13288520 33 18412265055610150893 13544592 145 18130235835483235886 14251751 93 18410292497733060687 14790565 3 18335989696772681244 15042514 8 18194686088746652803 15196674 1 18337390435546451986 15209289 33 18408039628118993579 16945 1 17690557907150587421 17804303 29 18342738528675796601 1813 80 17313391076402090822 18681886 176 18409442626621224681 19591789 44 18339080393656107667 20028762 73 18201156680401026127 20261772 1 18341617057544842091 20775438 99 16186033547812392143 21236236 1 18411700984575202816 21267235 1 18336835280948090907 2334 1 18194399129190968581 23402539 116 18341889705672559117 23557571 272 18130792278128485206 23559900 14 18131626807981754656 2748010 2 17689430486856977197 335352 9 18410291433119189901 34797466 226 17632025251518213756 34934 24 18115583734224250161 350125 39 18410293627267475985 4214541 1 18412262830912374856 484989 97 18191576666174931903 5104073 3 18338513041197275882 5265222 85 18272096058512511516 59755656 215 18412263922198084767 90525 40 18411699868374270895 > <PUBCHEM_SHAPE_MULTIPOLES> 432.13 11.16 2.86 0.8 14.22 0.45 0 -0.04 -0.47 -2.59 0.31 -0.13 0.2 -0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 917.219 > <PUBCHEM_SHAPE_VOLUME> 246.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019994: Iomazenil
