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Showing structure for CHEM022617: 4-Carboxynevirapine
10709035 -OEChem-03252323053D 34 37 0 0 0 0 0 0 0999 V2000 0.4768 -2.8406 -1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8558 -0.5947 -0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 -2.2423 0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 1.0418 -0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 -1.2769 -0.6005 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 2.1934 0.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 0.3103 0.7914 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5493 2.3923 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 2.5816 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 3.1773 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 1.0351 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 -0.0197 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 -0.0665 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5346 -1.3512 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 -1.8405 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6672 0.0500 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 -2.3357 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 2.2619 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 1.2206 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -0.6583 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -1.9932 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 -1.0446 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 2.9331 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9395 1.7572 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 3.2559 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 4.2509 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 2.7371 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 -1.8534 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 -3.3887 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6881 3.2109 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2576 1.3462 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 -0.3131 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4162 -2.7455 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4852 -1.3323 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 22 1 0 0 0 0 2 34 1 0 0 0 0 3 22 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 28 1 0 0 0 0 6 11 2 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10709035 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.57 10 -0.2 11 0.41 12 0.41 13 0.12 14 0.09 15 0.54 16 0.09 17 -0.15 18 0.16 19 -0.15 2 -0.65 20 0.16 21 -0.15 22 0.63 23 0.1 24 0.1 25 0.1 26 0.1 27 0.1 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.37 5 -0.55 6 -0.62 7 -0.62 8 0.07 9 -0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 7 acceptor 3 2 3 22 anion 3 4 6 11 cation 6 6 11 13 16 18 19 rings 6 7 12 14 17 20 21 rings 7 4 5 11 12 13 14 15 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> 3 > <PUBCHEM_CONFORMER_ID> 00A3682B00000001 > <PUBCHEM_MMFF94_ENERGY> 98.9936 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.822 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18341057405878241147 10759866 29 18117281577761550973 10967382 1 18196934585408000017 1100329 8 17331965430761553113 11578080 2 17240474793214664565 11680986 33 17913216360374665127 12035759 4 18265911317984992052 12553582 1 18191883239842611455 12644460 14 18188787143948027816 13009979 54 18270691869893571592 13140716 1 18341615910456225905 133893 2 17678203605032225517 14178342 30 18198346147863704609 14181834 199 18187938290954177540 16945 1 18335711545572649857 17349148 13 18270105834759705861 17492 89 18408605885493424659 192875 21 18411128135128346151 19591789 44 17184480256784149883 20559304 39 18411420643712776296 20645477 70 18187358891708340467 20715895 44 18265889152228781717 21421861 104 18265922253193033505 21501502 16 18411709785496273713 22182313 1 17544201471827589189 2255824 54 18188779469242552164 2334 1 18269840981085001449 23388829 49 18343292678436140911 23419403 2 18051373419140551289 23463225 33 18411699893827609009 23558518 356 18336555949629592289 23559900 14 18409441501244425379 25147074 1 18342749520246225961 2748010 2 17474683745285901421 394222 165 17318721740333121720 4409770 3 17250041429545811844 484985 159 15728348140262354642 5104073 3 18200020721585409018 59554788 191 18337101277105201757 6992083 37 18122354483926109193 7364860 26 18336829792191065048 81228 2 17398691003443071824 90316 7 17900535679817986072 9709674 26 17914332381830600087 9925002 15 17700387441881262478 > <PUBCHEM_SHAPE_MULTIPOLES> 415.22 6.71 3.64 1.12 3.31 1.37 0.17 -2.55 -1.71 -1.51 1.23 -0.48 0.22 -1.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 922.971 > <PUBCHEM_SHAPE_VOLUME> 218.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022617: 4-Carboxynevirapine
