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Showing structure for CHEM021996: 3-Hydroxynevirapine
10978907 -OEChem-03252320143D 35 38 0 0 0 0 0 0 0999 V2000 1.1631 2.8432 -1.5152 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8867 0.1136 0.6962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 -1.0114 -0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 1.6960 -0.7027 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 -1.6117 0.5726 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 -0.8448 0.8806 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 -2.4797 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -2.9572 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 -3.1796 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 -0.6395 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 -0.2179 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 0.6351 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 1.1402 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 0.8839 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 1.9165 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 1.8462 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5631 -0.1016 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0098 -1.3310 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 -0.1380 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 2.2304 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 1.2074 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -3.0174 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -3.8167 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 -2.2451 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 -2.6030 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 -4.1875 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 2.4331 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 2.9101 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6093 -2.1585 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 2.3274 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 2.4263 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6446 3.0433 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -0.7079 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 1.7449 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2179 0.7452 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 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 20 1 0 0 0 0 16 21 2 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10978907 > <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 0.08 18 0.16 19 0.16 2 -0.53 20 0.14 21 -0.15 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 33 0.15 34 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 21 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> 9 > <PUBCHEM_CONFORMER_ID> 00A7865B00000002 > <PUBCHEM_MMFF94_ENERGY> 95.8383 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.613 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18191313869245411593 10906281 52 18261125088298426017 10967382 1 18408887330161939281 1100329 8 15814541648175627067 11680986 33 18267029353885667709 12035758 1 18200587004845031410 12251169 10 18187643643376001865 12788726 201 17336472303338502935 12839892 36 18270115854808306787 13140716 1 18191872442711703961 14178342 30 18410581660701309425 14223421 5 18196089949919254881 14790565 3 18116439331161365372 15219456 202 18268991990578396547 15309172 13 18342730849500773882 1601671 61 18408611353213073828 16945 1 18270962336679003125 1813 80 16443621303896376722 20261772 1 18267304424807826818 20905425 154 17973715888218517050 21033648 29 18058996385127950664 21524375 3 18341610485643693906 21731228 192 18270956959517241722 22112679 90 17261596691068643478 22149856 69 18128001727294328483 22182313 1 18189336758713758245 23184049 59 18409441522903819570 2334 1 18336825398244167068 23419403 2 16762216711698618746 23463225 33 18187645859463218265 23559900 14 18126563418758095819 2748010 2 18118967979822785021 352729 6 18194411219270887631 465052 167 17895482526303435803 484985 159 14931765194479820056 495365 180 17843663492242094361 6992083 37 18121199129581378078 7064713 232 18272363221777223922 7364860 26 18272095941736303183 7471813 234 16544655774991323486 84936 31 17345468185307011118 90316 7 17677317317219441244 90525 40 18194687192041077358 9709674 26 18409733928894428619 9862522 239 18266156448695132028 9925002 15 17693366059426174878 > <PUBCHEM_SHAPE_MULTIPOLES> 400.51 6.59 3.4 1.16 3.25 1.67 -0.18 -2.23 2.93 -1.22 -1.78 -0.51 0.1 0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 886.969 > <PUBCHEM_SHAPE_VOLUME> 212.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM021996: 3-Hydroxynevirapine
