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Showing structure for CHEM018884: Bretazenil
107926 -OEChem-10091913443D 46 49 0 1 0 0 0 0 0999 V2000 5.2479 1.6395 0.7643 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 2.1249 -1.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 -0.7201 0.5353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1607 0.3410 -1.4944 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 1.6873 -0.1154 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 -1.2822 -0.3502 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -2.1438 -1.1086 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 0.8931 0.6871 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1084 1.8175 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 2.7326 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 2.9342 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 -0.3540 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 1.3715 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3473 -0.9062 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 -1.1805 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 0.0528 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 -2.3535 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 -0.3689 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8844 -2.3718 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 0.0606 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7368 -0.2434 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -2.3412 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8945 -1.1262 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 -0.7764 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3086 -0.7712 1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7132 1.2844 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 0.6449 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 2.4400 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 1.3246 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 2.2430 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6168 3.6757 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 3.1414 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 3.7401 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -3.2486 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 -3.3439 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 -3.2679 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -1.1281 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3239 -1.8374 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6134 -0.6758 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3495 -0.2502 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 -0.4413 2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2945 -1.8670 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3383 -0.4351 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3188 1.7580 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7323 1.6716 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1303 1.6649 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 107926 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.11 11 0.3 12 -0.33 13 0.54 14 0.14 15 -0.02 16 0.09 17 0.04 18 0.81 19 -0.15 2 -0.57 20 0.11 21 0.28 22 -0.15 23 -0.15 3 -0.43 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.66 6 0.33 7 -0.57 8 0.48 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 hydrophobe 1 2 acceptor 1 4 acceptor 3 6 7 17 cation 4 21 24 25 26 hydrophobe 5 5 8 9 10 11 rings 5 6 7 12 14 17 rings 6 15 16 19 20 22 23 rings 7 5 6 8 12 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001A59600000001 > <PUBCHEM_MMFF94_ENERGY> 97.4005 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.764 > <PUBCHEM_SHAPE_FINGERPRINT> 10162869 55 18060423522368868115 10688039 33 18113336384223569693 10967382 1 18411130373006715566 1100329 8 18196089074220764576 12035759 4 18263662782736861692 12236239 1 17847059995635509535 12422481 6 18128259982521944449 12553582 1 18411974780662110812 12633257 1 18336561477442614315 12788726 201 17703804608140870856 13140716 1 18051972816534489352 13583140 156 17676756592280567063 13782708 43 17095528417841513651 14178342 30 17766824401386866848 14341114 176 18334862705400709714 14787075 74 18041000686547307155 14790565 3 17904207275740869588 14840074 17 18342462568716454404 14955137 171 18341060695401190282 15042514 8 17760081818545447266 15081414 286 18411981377853541044 15196674 1 18412260601718593333 1601671 61 18272374186865750929 17349148 13 18272936007485528979 17492 89 18192990427020765394 18785283 64 17897172539704665548 20261772 1 18343862203963549178 20642791 178 17829327231286157708 20739085 24 18338815432606987113 21267235 1 18338801122541062242 22182313 1 17913209758751611806 23184049 59 18342176674076010399 23559900 14 17022628580421466127 25147074 1 18128806611547523791 2748010 2 17695629554625821766 34934 24 18269829969052566214 350125 39 18341894040101539240 4340502 62 17530682138744734106 5104073 3 18338234856039231632 59755656 215 18130518487523474932 7064713 232 17844815789107823849 7495541 125 17894920649960229011 > <PUBCHEM_SHAPE_MULTIPOLES> 508.46 11.17 3.01 1.16 5.22 0.72 -0.17 -1.69 -3.98 -2.04 0.44 0.98 -0.08 -0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 1105.359 > <PUBCHEM_SHAPE_VOLUME> 284 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018884: Bretazenil
