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Showing structure for BMDB0063776 (Arginylisoleucine)
7009553 -OEChem-12242200453D 45 44 0 1 0 0 0 0 0999 V2000 0.4168 0.3706 -1.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 -2.2499 1.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4448 -2.5095 -0.2908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -0.2459 0.3531 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1486 2.0672 1.1138 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7947 -0.0555 0.3767 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5980 -0.6713 -1.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9577 0.7180 0.6848 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 0.4459 -0.6837 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8518 -0.6892 -0.4100 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1975 1.1913 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 0.6899 0.7531 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3940 1.4081 -1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 0.6312 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 0.2556 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 -0.7986 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -1.8958 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2963 2.2346 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8762 -0.8716 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0322 -0.0252 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 -0.0110 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 -1.0677 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 0.4693 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3067 1.6949 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 0.0655 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -0.2879 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 2.0620 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 2.0450 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 0.8560 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5723 1.2554 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 1.0485 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8095 -1.4512 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 -1.1860 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2003 1.7941 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 3.0673 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5566 2.6482 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8489 -0.5190 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 -1.9197 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 2.0841 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 2.4186 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -3.0320 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5861 -0.5740 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0579 -1.2640 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9303 0.7542 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6918 1.2517 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 1 0 0 0 0 2 41 1 0 0 0 0 3 17 2 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 26 1 0 0 0 0 5 12 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 19 1 0 0 0 0 6 20 2 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 20 1 0 0 0 0 8 44 1 0 0 0 0 8 45 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 21 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 16 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 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7009553 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 40 105 107 74 73 4 119 52 54 11 18 8 99 43 77 115 96 50 3 35 84 19 120 76 59 45 7 95 118 57 55 6 100 86 13 42 101 82 49 68 37 58 106 65 78 63 109 64 48 21 61 16 108 17 12 88 85 60 22 25 69 70 24 62 97 87 89 93 5 15 79 51 28 30 32 81 14 71 10 72 41 39 113 38 44 31 27 98 110 26 53 46 20 92 91 111 33 90 94 23 34 75 56 117 36 29 116 104 112 114 103 83 80 66 102 47 67 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 10 0.36 12 0.33 15 0.57 17 0.66 19 0.25 2 -0.65 20 0.55 26 0.37 3 -0.57 39 0.36 4 -0.73 40 0.36 41 0.5 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.99 6 -0.7 7 -0.85 8 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 13 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 3 2 3 17 anion 4 6 7 8 20 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 4 > <PUBCHEM_CONFORMER_ID> 006AF51100000001 > <PUBCHEM_MMFF94_ENERGY> 33.0493 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.013 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 14045472166873632591 10912923 1 17846223241569586227 11287383 113 17023190465507490313 12236239 1 18343021086622354855 12788726 201 17704081668196545817 12916748 109 16877943828543142021 13073987 5 18411141333990225401 13533116 47 18410294675118248314 14251764 18 18131072650195178873 15183329 4 17530962450354817975 18222031 100 17060623300014703241 20281389 69 18411141299873541249 20645477 70 18335140851973081094 220451 1 18341338855412267199 22224240 67 18262511620001207992 23081809 10 18202001024015967863 23559900 14 18260835916603132026 300161 21 18411696617005049447 3004659 81 18336547131539682042 34934 24 18272086162333004142 42630746 31 18186236243033796594 4340502 62 18187643639281436250 465052 167 17846500326646888023 5104073 3 18335423409455461913 5374978 207 18272649030618587586 7164475 11 18266744588732295964 8988823 20 18412821404283409648 > <PUBCHEM_SHAPE_MULTIPOLES> 369.08 15.32 2.09 1.18 25.73 0.68 -0.27 -0.81 -0.47 -3.94 0.5 -0.63 -0.21 -0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 709.578 > <PUBCHEM_SHAPE_VOLUME> 222.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063776 (Arginylisoleucine)
