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Showing structure for CHEM018813: Fosenazide
27918 -OEChem-10091913423D 34 35 0 0 0 0 0 0 0999 V2000 0.0833 -0.4236 0.6525 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 -0.7392 2.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 -0.9050 0.8528 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9987 -2.6205 -0.7099 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3576 -2.7744 -0.5284 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -1.6345 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -0.5800 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 1.2199 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 -0.4197 -1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.4478 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 -0.8598 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 2.2490 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 -1.6609 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4541 -0.5421 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 2.7344 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 -0.9821 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 3.5356 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4369 -0.8232 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 3.7782 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 -1.4817 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 -2.6259 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3655 -0.2043 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 0.6567 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 -0.9839 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 2.0663 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 -0.4193 -2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 2.9241 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 -1.2007 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 4.3486 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 -0.9186 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 4.7802 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 -3.2213 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5139 -3.7497 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7942 -2.6450 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 16 2 0 0 0 0 11 24 1 0 0 0 0 12 17 2 0 0 0 0 12 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 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 M END > <PUBCHEM_COMPOUND_CID> 27918 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 37 19 30 35 36 23 18 29 21 12 11 39 38 5 27 20 34 25 13 28 4 40 8 15 7 32 14 10 17 33 16 3 31 22 6 26 2 24 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 0.98 10 -0.15 11 -0.15 12 -0.15 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.7 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.36 34 0.36 4 -0.42 5 -0.73 6 0.06 7 -0.14 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 7 9 11 14 16 18 rings 6 8 10 12 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00006D0E00000001 > <PUBCHEM_MMFF94_ENERGY> 34.398 > <PUBCHEM_FEATURE_SELFOVERLAP> 31.959 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 15477935556520524011 11640471 11 17679584433234371408 11833330 49 18409443682956143980 121448 382 17839721687090385385 12173636 292 17836651816313681036 12553582 1 18336835285164372219 12788726 201 18333447621209291258 133893 2 17761795243939125051 13583140 156 17700381769163303610 13681431 1 18050576432139566721 14004458 79 18411424989992592941 14181834 199 17840310252365689283 14617773 55 17895197662529053782 15906896 17 18043828488756494930 16752209 62 18262790761892720459 16945 1 18338517413368695064 17357779 13 18201137936951859791 1813 80 18270127940624562719 20600515 1 17987810750797012670 20671657 53 18268144443328619491 21041028 32 18191046649592314873 21285901 2 18201728301776847551 21304303 282 17616771528277459716 21330990 113 18057905553586342083 21524375 3 17682969790691768480 22112679 90 18123221053733570489 22620623 9 18271524204406226359 22907989 373 18340774741116533804 23419403 2 17630863062582971865 23557571 272 18413102875339446106 23558518 356 18044377123790387546 23559900 14 17911796874480467770 23598288 3 18044654204767160595 350125 39 17690857665518409491 458136 41 17261045324763553369 57262259 84 18342742883761897047 5845 1 14659634713368566914 6049 1 17917428692858462930 6442390 28 17696210114050762193 70251023 43 18338531819232617126 7164475 11 18334573495625813686 7364860 26 17694504041365911279 7615 1 17749114344829736854 81228 2 18337405858678871722 81539 233 9438590975837145419 9981440 41 17341776004139445978 > <PUBCHEM_SHAPE_MULTIPOLES> 373.16 6.27 4.06 1.49 6.23 1.53 0.12 -3.73 -1.34 -6.92 -0.43 0.42 0.23 -0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 771.33 > <PUBCHEM_SHAPE_VOLUME> 211.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018813: Fosenazide
