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Showing structure for CHEM022069: Moxifloxacin
152946 -OEChem-03112016553D 53 57 0 1 0 0 0 0 0999 V2000 -1.4919 2.8370 -0.0982 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 -1.7666 -0.3616 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 2.7033 0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8572 1.7382 0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4486 -0.0925 -0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 0.2264 -0.3360 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.4691 -1.3038 0.7445 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 -1.1918 -0.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5880 0.3686 -0.9370 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3552 -0.9016 -0.1101 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1685 0.7134 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 -0.6205 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2013 1.5031 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 -2.6411 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4000 0.9965 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 -3.6064 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 -3.3140 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0123 -0.2047 1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 0.5275 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 -0.1870 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -0.4869 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 1.1699 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 1.8594 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -0.8260 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 2.1854 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 0.4265 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 1.5356 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 0.6325 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 -2.2802 -1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2454 0.1655 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1776 -1.7279 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 0.1713 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0558 1.7851 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 -0.0655 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 -1.5595 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5077 2.3230 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 1.9225 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 -2.9754 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7859 1.7986 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2076 0.7177 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1743 -2.0595 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 -3.2347 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 -4.5722 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 -4.1241 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 -2.7932 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2980 0.0974 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9036 -0.5675 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 -1.6690 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 3.2308 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -1.9660 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 -1.9408 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -3.3724 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8185 1.9102 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 27 2 0 0 0 0 4 28 1 0 0 0 0 4 53 1 0 0 0 0 5 28 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 12 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 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 152946 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.19 10 0.27 11 0.37 12 0.37 14 0.07 16 -0.2 17 -0.2 18 0.27 19 0.1 2 -0.36 20 0.1 21 0.08 22 0.09 23 0.19 24 -0.05 25 -0.15 26 0.03 27 0.47 28 0.71 29 0.28 3 -0.57 38 0.1 4 -0.65 41 0.36 42 0.1 43 0.1 44 0.1 45 0.1 48 0.15 49 0.15 5 -0.57 53 0.5 6 -0.84 7 -0.9 8 -0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 2 acceptor 1 26 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 cation 3 4 5 28 anion 5 6 9 10 11 12 rings 6 19 20 21 22 23 25 rings 6 7 9 10 13 15 18 rings 6 8 20 22 24 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0002557200000001 > <PUBCHEM_MMFF94_ENERGY> 113.0018 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.656 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18261105296635432646 10411042 1 17834674890634556214 10835480 77 18261667061711052637 10906281 52 18188508929041476608 1100329 8 18268145538560707940 11135926 11 18337380574470553622 11421498 54 17346326959696427506 11445158 3 17532087379008189518 11578080 2 16807556280423780295 11963148 33 18187078498653010731 12236239 1 17489587874423878437 12596602 18 17489308628804168155 12730499 353 18334862701432634082 12788726 201 17417534601423783409 12838862 33 18267845290456325108 13140716 1 18195806495136590144 13402501 40 18333452062120708867 13782708 43 16370996348599614586 14341114 176 18338806615661276387 146900 427 18342737412005236602 14790565 3 18265898140877777516 14840074 17 18131066018000835159 15081414 286 18341616988334709396 15927050 60 18410854399594188406 1601671 61 18413106164751605793 16994733 274 15840974690050625008 19591789 44 18193835074903697982 20028762 73 18199746011061077558 20511986 3 17917418818481002425 21033650 10 15431729671042123796 21197605 99 18194128631998595467 21267235 1 18411705357796181804 21421861 104 18189327992078969410 21521721 280 18341051917163550176 21623969 137 18334301971998248123 21781051 124 18041860483967264258 23557571 272 17168142300470286477 23559900 14 18047740516763524219 23569914 152 16834590917645755333 239999 70 18271815592331252822 3178227 256 18409453600520953552 335352 9 18413106186849071420 3411729 13 18412267215999988231 34934 24 18413383237429458550 350125 39 18410293623131063076 3680242 22 18335977602081238802 38695281 34 18202282515366017839 4073 2 18259992578457838867 4093350 32 17489315135416189119 4340502 62 17458346320962348634 5104073 3 18263084306302371105 5265222 85 18190750924004209052 59755656 215 18335986389373147606 6086070 43 17059474280863987145 6669772 16 18202286897029368590 9995097 60 18408040693777603373 > <PUBCHEM_SHAPE_MULTIPOLES> 551.11 13.71 3.29 1.02 5.93 1.85 -0.11 -3.86 3.55 -2.91 0.34 0.97 0.31 0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 1210.25 > <PUBCHEM_SHAPE_VOLUME> 298.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022069: Moxifloxacin
