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Showing structure for CHEM020820: Bravavir
72187526 -OEChem-10091915063D 33 34 0 1 0 0 0 0 0999 V2000 2.7579 1.9438 -2.4342 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7584 0.1873 1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 -2.2336 -1.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 0.3842 -2.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 2.2698 1.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 -3.1094 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 -0.3601 0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -0.8045 0.4159 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -1.7211 0.4899 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 -0.9209 -1.0294 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0548 -0.2212 -0.8460 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1768 -0.9314 0.3882 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6994 0.8229 0.1972 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8963 1.3114 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 0.4573 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 -1.9608 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 0.6872 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 -0.4875 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 2.0220 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 2.6644 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 -0.3829 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8278 -0.9147 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 -1.8398 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 1.6866 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3614 0.4883 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 1.7768 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4874 -2.7179 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 0.9945 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 1.3017 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 -2.5401 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 2.5647 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 2.4917 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 3.6618 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 27 1 0 0 0 0 4 11 1 0 0 0 0 4 28 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 6 16 2 0 0 0 0 7 18 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72187526 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 29 37 44 54 6 23 13 31 16 30 48 46 24 38 55 53 49 28 41 50 47 34 40 11 45 42 39 43 3 51 27 32 17 5 52 21 33 25 4 18 36 22 19 7 14 10 8 35 26 15 12 9 20 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.11 10 0.28 11 0.28 12 0.58 13 0.28 14 0.28 15 -0.04 16 0.69 17 0.01 18 0.62 19 -0.15 2 -0.56 20 -0.04 27 0.4 28 0.4 29 0.15 3 -0.68 30 0.37 31 0.4 32 0.15 33 0.15 4 -0.68 5 -0.68 6 -0.57 7 -0.57 8 -0.47 9 -0.49 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 10 11 12 13 rings 6 8 9 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 044D7E8600000001 > <PUBCHEM_MMFF94_ENERGY> 55.1711 > <PUBCHEM_FEATURE_SELFOVERLAP> 65.979 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 15068608396974338245 11640471 11 18202004291890189257 11725454 13 16699190897614920056 12173636 292 18193289704166717723 12403259 327 14852424632634901853 13134695 92 17459167635205983014 13140716 1 18335702771228797160 13583140 156 16732974319394362953 15342168 16 17968669340216143733 16752209 62 17274239696446281615 16945 1 18263918852222354242 18186145 218 18408322207166049836 18219364 16 17967809423206748645 18981168 100 17458915962585307558 20449540 30 18264478650228754663 20739085 24 17977959977120951802 21475661 188 17386842799613458245 22907989 373 17543646673758389422 23558518 356 18116997895699762250 23598291 2 18272087180039747981 25 1 18334857177988757458 312423 11 18335988674058573446 350125 39 18116161154297090170 474 4 18407758127335562521 5262128 65 17058383702103372944 633830 44 18341907285137355292 7832392 63 18200872877166132874 84936 182 18129371756471787656 9981440 41 17692792101988558776 > <PUBCHEM_SHAPE_MULTIPOLES> 372.36 7.14 2.9 1.72 1.09 0.59 -0.82 -4.03 0.03 -1.43 -0.09 0.88 -0.93 -2.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 768.997 > <PUBCHEM_SHAPE_VOLUME> 215.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020820: Bravavir
