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Showing structure for CHEM021993: 12-Hydroxynevirapine
453338 -OEChem-03252319493D 35 38 0 0 0 0 0 0 0999 V2000 0.5503 2.9705 -1.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 1.5663 -1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 -1.0110 -0.1055 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 1.5174 -0.4144 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 -1.9903 0.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8183 -0.5955 0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -2.3980 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -3.1316 -1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 -2.7045 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 -0.8767 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6372 -0.0967 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 0.3242 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 1.2758 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 0.3521 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 1.9460 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 2.1203 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 -0.7776 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7285 -1.9224 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 1.5863 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 0.2413 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 1.6042 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 -2.9616 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 -2.6145 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 -4.1862 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 -3.4737 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 -1.9206 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 2.1949 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 3.1982 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 -0.7793 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 -2.8496 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5112 1.5753 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1343 2.5240 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 -0.2370 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 2.2479 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4334 1.5712 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 19 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 20 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 19 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 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 453338 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 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 0.42 2 -0.68 20 0.16 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 30 0.15 33 0.15 34 0.15 35 0.4 4 -0.55 5 -0.62 6 -0.62 7 0.07 8 -0.2 9 -0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 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 20 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> 2 > <PUBCHEM_CONFORMER_ID> 0006EADA00000002 > <PUBCHEM_MMFF94_ENERGY> 94.4259 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.689 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18335983043477702801 1100329 8 16318362443219653746 11370993 70 18343012319971774353 11680986 33 18339372868138749155 12011746 2 18337952277614426508 12251169 10 18188772889035838521 12382932 28 18408322189764855705 12633257 1 18189323581310878954 13140716 1 18409162225417772256 13380535 76 18410567379734401593 13544592 271 18410287017222786019 14178342 30 18339375127307351985 14790565 3 17899985125636956108 15309172 13 18272088361319219602 15375358 24 18336539435121532121 1601671 61 18408895048714373692 16945 1 18271535199343071241 20261772 1 17980488076502155634 20905425 154 18190738631533306146 21033648 29 17987507281514319640 21141583 151 17259631339561107239 21524375 3 18198346362591314634 21731228 192 18199470046416085490 22112679 90 16974214064172804310 22182313 1 18262246530129318787 23184049 59 18338795744824776282 2334 1 18265898145035373744 23419403 2 17976246942331246204 23463225 33 18188773997090135808 23559900 14 18263933133669420262 2748010 2 18263938661023005811 352729 6 17979366578968433099 495365 180 18058994121300130057 633830 44 17131291145514621920 6992083 37 18050554442344841630 7364860 26 18200602392884235770 7471813 234 16114286058939196638 81228 2 16975915554100948850 84936 31 17274262730050149534 90316 7 17822276977406746400 90525 40 18123194768480984470 9709674 26 18411139104601641507 9862522 239 18267291200402828248 9925002 15 17406548590075919598 > <PUBCHEM_SHAPE_MULTIPOLES> 400.51 6.31 3.53 1.16 2.07 1.44 -0.2 -2.54 1.82 -1.02 -1.55 -0.06 0.25 1.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 886.004 > <PUBCHEM_SHAPE_VOLUME> 211.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM021993: 12-Hydroxynevirapine
