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Showing structure for BMDB0096051 (Leucylphenylalanine)
6992309 -OEChem-12272223553D 42 42 0 1 0 0 0 0 0999 V2000 0.6614 0.8988 1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 -3.1004 -1.2234 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8285 -3.2050 1.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 3.0925 -0.5165 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5947 -0.2879 -0.5099 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1692 1.9770 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 1.7903 -0.4391 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0753 0.7312 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 0.7739 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 -1.3865 -0.0346 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4040 -0.3440 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3949 0.1604 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5343 -1.4744 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5422 -0.4406 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -2.6941 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4385 -0.7325 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 0.7936 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 0.2264 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 1.7525 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4037 1.4688 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 2.7693 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 2.3489 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 1.4974 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 1.0299 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 3.4746 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 3.7961 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 2.9932 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 -1.2060 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -0.9744 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -1.0353 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 0.0659 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 -0.2432 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8307 0.9302 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 -0.6541 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9165 -0.3228 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 -1.3895 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 -2.4713 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4218 -1.6960 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 1.0259 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0772 0.0060 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 2.7201 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1312 2.2156 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 7 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M CHG 2 2 -1 4 1 M END > <PUBCHEM_COMPOUND_CID> 6992309 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 17 26 32 23 10 9 24 12 15 18 19 20 14 29 5 22 21 6 13 3 30 33 27 25 8 7 16 28 2 4 31 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.57 10 0.19 13 0.14 14 -0.14 15 0.91 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 25 0.45 26 0.45 27 0.45 3 -0.9 35 0.37 38 0.15 39 0.15 4 -0.85 40 0.15 41 0.15 42 0.15 5 -0.73 7 0.56 9 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 3 2 3 15 anion 3 8 11 12 hydrophobe 6 14 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 006AB1B500000001 > <PUBCHEM_MMFF94_ENERGY> 45.456 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.725 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18337958865830391089 11578080 2 16662885822022914175 12422481 6 17978198623074190346 12592029 89 18335424551552661570 12633257 1 17822280263319946515 12644460 14 18265056842778562043 12788726 201 17617645996762692354 13140716 1 18338510945280037145 13464514 151 18341056198665363927 13544592 145 18201445787776383140 13544653 18 7925918083999536653 13675066 3 18130227163406058352 14178342 30 17761474182576102808 14251751 93 18340763848910723943 14251757 17 17987819439578844590 14790565 3 18335710463769269604 15309172 13 18335131042225098261 1601671 61 18409167688805978992 18186145 218 18343582975376008188 19784866 9 18341614780774169601 21524375 3 18270116949956070663 21731228 192 18337392767797842811 23419403 2 13848509970494989807 23558518 356 18050561047672642838 25 1 18341896285625857390 2637199 183 18334018319552291370 350125 39 18268711795617958599 474 4 18411699889627762643 59755656 215 18341898506593727415 6138700 20 18340213969223604454 633830 44 18273493485524151252 6992083 37 17971459939176254252 7226269 152 18060413634426010856 7364860 26 18269839718317306295 81228 2 17403158795896297643 9862522 239 18264182790847595429 > <PUBCHEM_SHAPE_MULTIPOLES> 384.02 8.25 3.19 1.17 1.61 1.65 0.1 -4.02 0.94 -1.06 -0.38 -0.11 0.17 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 776.482 > <PUBCHEM_SHAPE_VOLUME> 223.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096051 (Leucylphenylalanine)
