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Showing structure for CHEM057807: D-(-)-Sulbenicillin
20055036 -OEChem-11122210563D 45 47 0 1 0 0 0 0 0999 V2000 -1.5260 1.3227 0.6352 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0938 -1.6318 -0.2337 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 -2.5948 -1.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7857 0.0791 -1.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6281 -0.7216 0.6447 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 -1.5796 1.6338 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 -3.1191 -0.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 -1.3740 1.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9165 -1.4688 -1.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 -0.8394 0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -1.1021 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8725 -0.3823 1.2025 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2899 1.5365 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 0.1439 -0.4713 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9757 -1.4936 0.6401 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1691 -1.8434 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 2.5999 -1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1167 1.9924 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 -0.2205 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 -1.1794 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 -0.7093 -0.4511 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9498 0.7493 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 1.4882 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 1.3588 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 2.8363 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 2.7069 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 3.4456 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 -0.4849 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3714 0.0342 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 -2.2995 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0007 3.5761 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 2.3295 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3617 2.7263 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7339 2.9326 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1594 2.1747 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 1.2500 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 -0.7379 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 -0.8972 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7368 -0.1528 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 1.0266 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 0.8171 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 -3.4171 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 3.4117 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 3.1812 2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8456 4.4952 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 21 1 0 0 0 0 3 16 2 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 42 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20055036 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 14 12 25 24 22 28 21 29 16 13 10 32 5 6 11 3 31 27 15 20 30 18 7 23 4 8 2 26 19 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.45 10 -0.59 11 -0.65 12 0.44 13 0.23 14 0.36 15 0.28 16 0.58 19 0.66 2 1.38 20 0.57 21 0.31 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 37 0.37 39 0.5 4 -0.65 40 0.15 41 0.15 42 0.5 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.68 8 -0.65 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 17 18 hydrophobe 3 4 5 19 anion 4 2 7 8 9 anion 6 22 23 24 25 26 27 rings 7 1 10 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 013203FC00000001 > <PUBCHEM_MMFF94_ENERGY> 69.3347 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.087 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17676777474073528050 10439779 11 17759504587187859744 10498660 4 18196937888138091616 12166972 35 18130788911016634858 12403260 363 18341045225192584745 12616971 3 18130793339254296457 12633257 1 18199197191154284280 12788726 201 17274558567592644793 13224815 77 18187931715290597304 13533116 47 18412828001511276197 13583140 156 17822293418989617627 13617811 41 18264194985262685669 14251764 38 18409165523741989976 14466204 15 18189888713424353378 14468879 13 18115592689389117017 14790565 3 18343027653981168497 14848178 96 18261395593454129980 1601671 61 18337392618070391750 17349148 13 17417811686559041602 17492 89 18339926012556077622 18335252 114 17978221657073800253 18681886 176 18271803493682861674 21033648 29 16877938326558128437 21033650 10 15697183788505367770 21133410 127 17968934330935326420 21623110 236 18410017654555581593 221357 26 18411420579087709437 22149856 69 18263662795991015939 23227448 37 18265612272465638013 23559900 14 18343297080857117498 312423 11 18343311344358903721 345986 75 17027668561930762362 350125 39 18408605868307552812 46194498 28 18342185461758596054 474 4 17967816106170645024 508706 21 17967809397532384629 5104073 3 18335426776741204297 5281201 14 18341333309860219766 5895379 119 17844822403621353056 6086070 43 17898267443000883287 67856867 119 18339915030492714418 9971528 1 18271244907616484658 9981440 41 17976254965778437520 > <PUBCHEM_SHAPE_MULTIPOLES> 512.3 12.02 3.63 1.35 6.47 1.22 0.02 1.31 2.29 -3.58 0.29 -0.16 0.22 -0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 1068.857 > <PUBCHEM_SHAPE_VOLUME> 292.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM057807: D-(-)-Sulbenicillin
Structure
