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Showing structure for CHEM021995: 8-Hydroxynevirapine
10755325 -OEChem-03252320183D 35 38 0 0 0 0 0 0 0999 V2000 0.9395 2.5923 -1.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 1.1321 0.9008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 -1.0909 -0.0811 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 1.7378 -0.6944 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -1.3436 0.7866 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 -1.2263 0.6804 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 -2.5845 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 -3.2448 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -3.2322 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 -0.5184 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1246 -0.4658 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 0.8086 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 0.8585 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 1.2615 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 1.7537 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6526 1.3949 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9576 0.4230 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -0.8688 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3285 -0.6805 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 0.6240 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 2.6695 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -3.0811 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1194 -2.6286 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 -4.1824 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 -4.1625 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 -2.6205 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 2.5524 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 2.4298 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9616 0.7504 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2485 -1.5864 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 -1.3519 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5188 2.8506 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 2.8780 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 3.3877 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 2.0638 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 20 1 0 0 0 0 2 35 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 10 2 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 16 20 2 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10755325 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.57 10 0.41 11 0.41 12 0.12 13 0.09 14 -0.14 15 0.54 16 -0.15 17 -0.15 18 0.16 19 0.16 2 -0.53 20 0.08 21 0.14 22 0.1 23 0.1 24 0.1 25 0.1 26 0.1 27 0.37 28 0.15 29 0.15 3 -0.37 30 0.15 31 0.15 35 0.45 4 -0.55 5 -0.62 6 -0.62 7 0.07 8 -0.2 9 -0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 donor 1 4 donor 1 6 acceptor 3 3 5 10 cation 6 5 10 12 14 17 18 rings 6 6 11 13 16 19 20 rings 7 3 4 10 11 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 6 > <PUBCHEM_CONFORMER_ID> 00A41CFD00000002 > <PUBCHEM_MMFF94_ENERGY> 91.4826 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.613 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18261410935731211625 1100329 8 16030999195253144843 11132069 177 18261394420927882769 11370993 70 18342451508985925937 11680986 33 18122357783045989433 12035758 1 18200030613159088314 12251169 10 18187650223392506385 12382932 28 18263364702915508761 12633257 1 17900533476183298066 12839892 36 18341619273716701619 13004483 165 17338133643933430614 13140716 1 18263923224556921570 13544592 271 18335700486548963745 14178342 30 18337404738204350721 14790565 3 18042978743132841484 15042514 8 18123755511022214955 15309172 13 18342453733726023074 16945 1 18041572454289658851 1813 80 16588024585451361574 19591789 44 18339644421926064182 20261772 1 18338519758584401738 20905425 154 17828481367003541202 21033648 29 18130495397041222968 21041028 32 17543914967338692914 21524375 3 18341334478271127363 21731228 192 18342178881599627371 22112679 90 17693382552037385238 22182313 1 17971765367892547077 23184049 59 18408885139786712130 2334 1 18408605863653856989 23388829 49 17759511558293521780 23419403 2 16616131160030862339 23463225 33 18187088372797829257 23559900 14 17981885242010874483 2748010 2 18264492793002191975 34934 24 17968362499025205376 352729 6 18266754660715214375 3729539 64 17770247997809117102 465052 167 17896053190229305787 495365 180 17913752939070724521 5104073 3 18334010553929927656 59554788 248 18337965592218882943 633830 44 17346329149897548521 6438718 38 17629484356553670574 6992083 37 18264479762292974926 7364860 26 18055640512309588975 7471813 234 17120838303249706710 81228 2 17908960438447381882 84936 31 17201069271433196615 90316 7 17531804632547656517 90525 40 18338525260463894527 9709674 26 18266181622120829195 9862522 239 18337658767791205613 9925002 15 17909265028969500935 > <PUBCHEM_SHAPE_MULTIPOLES> 400.51 6.55 3.49 1.17 0.95 2.21 0.24 -3.48 -3.21 -0.38 1.81 0.14 0.11 0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 886.063 > <PUBCHEM_SHAPE_VOLUME> 212.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM021995: 8-Hydroxynevirapine
