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Showing structure for CHEM021994: 2-Hydroxynevirapine
10850461 -OEChem-03252320263D 35 38 0 0 0 0 0 0 0999 V2000 -1.6096 -2.7508 -1.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 1.5616 1.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 0.9574 -0.1844 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 1.1832 0.5215 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 -1.8439 -0.7255 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4274 1.1805 0.9202 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 2.4180 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 2.9549 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 2.9191 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 0.3725 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 0.3749 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -0.9298 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 -0.9636 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 -1.4195 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -1.8840 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 0.8063 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5773 -0.6029 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 -1.4732 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9618 -2.8623 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5868 0.6589 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9464 -0.6574 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1751 3.0341 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 3.9204 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0415 2.2721 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 2.2028 -2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 3.8586 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 2.1510 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 -2.6681 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 -0.9359 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 -2.5138 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 -3.0933 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 -3.5329 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 -3.0982 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2367 1.3568 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 -1.0392 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 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 10 1 0 0 0 0 4 16 1 0 0 0 0 4 27 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 28 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 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 16 17 1 0 0 0 0 17 29 1 0 0 0 0 18 21 2 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 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10850461 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.57 10 0.21 11 0.41 12 0.11 13 0.09 14 -0.14 15 0.54 16 0.62 17 -0.14 18 -0.15 19 0.14 2 -0.57 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 0.37 29 0.15 3 -0.37 30 0.15 34 0.15 35 0.15 4 -0.54 5 -0.54 6 -0.62 7 0.07 8 -0.2 9 -0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 donor 1 6 acceptor 6 4 10 12 14 16 17 rings 6 6 11 13 18 20 21 rings 7 3 5 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> 4 > <PUBCHEM_CONFORMER_ID> 00A5909D00000002 > <PUBCHEM_MMFF94_ENERGY> 89.6418 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.689 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18410012165397207218 1100329 8 16251091719055697896 11132069 177 18341883147684811496 12251169 10 18272934925011410626 12403259 226 18122629340326450967 12403814 3 18409720772755285048 12553582 1 18188776170422494540 12633257 1 17911814474221862017 12644460 14 17754491093859730273 12716301 132 17828754045818248800 12730499 353 16746769604305997437 13140716 1 18269001894804636451 13965767 371 18052843380709360449 14178342 30 18197213874246915858 14223421 5 18337388228138840794 14790565 3 18048608306790993876 14840074 17 17535464057028692956 14955137 171 18047493375939981160 15422964 175 18187373142061961483 16945 1 18129940207855821154 17357779 13 18262785294879414189 17804303 29 18124892169689946838 1813 80 17821737147151152460 19784866 170 18336830887502326968 20691752 17 18334861627448405194 20739085 24 18194149389548292787 21304303 282 16159839534031205180 21421861 104 17468507118843258859 22149856 69 17556062106806133987 22182313 1 18267858381558432260 22907989 373 17970918756064407076 23184049 59 18412833486205599131 2334 1 18411984684419118247 23388829 49 18053095421852950943 23419403 2 17270906942999331365 23559900 14 18043533802845574870 238 59 17473230220825837501 2748010 2 18194395589837411940 34934 24 18334005108063973523 350125 39 18339647750725619848 394222 165 17544241428203529161 45790113 53 18196371412253741114 59554788 62 18337940290197081988 6049 1 18265614273909965124 6992083 37 18340206409553070807 7471813 234 16909449474953967503 81228 2 17968665891172931369 84936 31 15983143535844055119 90316 7 18114185181461966161 > <PUBCHEM_SHAPE_MULTIPOLES> 400.51 6.24 3.44 1.33 1.54 1.08 -0.19 -1.53 3.38 0.05 -1.95 -0.48 0.45 0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 883.399 > <PUBCHEM_SHAPE_VOLUME> 212.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM021994: 2-Hydroxynevirapine
