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Showing structure for BMDB0064141 (Valylleucine)
6993117 -OEChem-12282218513D 38 37 0 1 0 0 0 0 0999 V2000 -0.9738 1.8107 -0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 -2.1066 0.9123 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9691 -1.8558 -1.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2691 -0.0831 0.3692 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 1.7084 0.2153 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5825 0.5957 0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1577 -0.7667 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 0.8211 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 -0.0486 -0.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3990 1.0552 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 0.8607 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -0.8766 -1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5263 -1.0848 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 1.6843 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 -0.2336 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 -1.4802 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 0.6246 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -1.5577 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 1.8008 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 0.3841 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 0.4041 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 1.7557 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 -0.7938 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4319 1.5958 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 2.6122 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 1.7866 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 -0.7333 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 -0.1490 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 -1.8732 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3102 -0.4246 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 -2.1144 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4952 -0.9845 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 2.0159 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 0.9841 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 2.5629 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 -0.8279 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 0.0279 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 -0.8478 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 6993117 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 29 31 3 34 25 32 4 7 33 30 10 26 17 27 24 19 8 28 2 21 14 13 6 23 9 18 20 5 15 11 22 16 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 11 0.57 16 0.91 2 -0.9 23 0.37 24 0.45 25 0.45 26 0.45 3 -0.9 4 -0.73 5 -0.85 6 0.56 9 0.19 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 3 10 14 15 hydrophobe 3 2 3 16 anion 3 7 12 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 006AB4DD00000001 > <PUBCHEM_MMFF94_ENERGY> 28.1003 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.725 > <PUBCHEM_SHAPE_FINGERPRINT> 107287 299 18343304785901521002 11132069 177 18269261516823993712 124424 183 9295299338764942297 12932764 1 18043819684205367555 13134695 92 11530754946880023226 13296908 3 18335704910344108107 14252887 29 18339938085887897363 14445660 50 18341902853053021753 15219456 202 18271246027890409087 15375358 24 18186516627178471899 15375462 189 18131068264195072627 17834072 14 13334730258556141228 17834074 16 18343585109726704543 18186145 218 18041279868069165955 18511873 20 8862672304034862429 19050596 39 18411417289121713809 200 152 18271230695121036541 20279233 1 17894347770253305619 20645477 56 17458617857986103629 20645477 70 18200588099634021255 21501502 16 18340199691986849657 21524375 3 18339077207180387472 21709351 56 18408317774839259780 21730867 7 18342175527530589464 23402539 116 18113611270841624208 23557571 272 16515677841024223135 23559900 14 18265328404844256570 2871803 45 18409441509971704607 3286 77 18200866370523021848 3323516 105 17632030701277298582 4990 188 17703519852267594316 5104073 3 18411134710496553928 58051976 378 18410571824819928543 581208 293 18410009948887834592 6333272 397 18187930641928334528 7364860 26 18129101122023952638 81539 233 18335137618136643542 9882013 296 18411701014914313043 9971528 1 12108051297971245904 > <PUBCHEM_SHAPE_MULTIPOLES> 301.7 8.3 1.99 1.1 2.47 0.23 -0.25 -0.07 0.59 -0.48 -0.25 0.04 0.18 -0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 577.427 > <PUBCHEM_SHAPE_VOLUME> 185 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064141 (Valylleucine)
