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Showing structure for BMDB0063988 (Lysylmethionine)
7016114 -OEChem-12282218423D 41 40 0 1 0 0 0 0 0999 V2000 5.3302 -0.2926 -0.2069 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -1.2216 1.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 2.4081 -1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 3.3024 0.4257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 -0.0063 -0.1672 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4174 -3.2281 -0.4646 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4220 1.1595 0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4075 -1.7524 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 -1.8544 -0.5476 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9551 -0.3248 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 0.9417 0.5553 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4574 -0.2861 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 -1.0182 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 0.4202 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9958 1.1422 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 0.3410 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 2.3253 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 -2.0558 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9666 -2.3971 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 -2.1369 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 -1.4946 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 0.3294 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7658 0.0718 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 1.0635 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6458 -0.7086 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9874 -0.9173 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 1.0888 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 -0.5648 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 0.0789 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8297 1.5661 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 1.7752 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 -3.2635 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9455 -3.8191 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1683 -0.2865 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 1.3386 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7764 2.1101 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9248 0.5959 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 3.3197 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8603 -2.6228 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 -2.3724 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 -2.2870 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 17 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 15 1 0 0 0 0 7 36 1 0 0 0 0 7 37 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 13 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7016114 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 83 39 45 5 23 66 50 13 77 48 84 76 92 32 34 40 94 2 80 51 79 89 6 55 30 74 31 99 64 93 18 9 28 97 87 70 36 44 81 88 71 57 20 98 49 10 21 12 54 25 33 67 69 53 41 73 95 19 17 15 4 96 59 27 29 85 43 46 68 60 82 86 3 22 26 56 62 52 91 14 35 38 37 47 63 11 90 72 58 78 8 16 75 61 65 7 42 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.46 11 0.36 13 0.57 15 0.27 16 0.23 17 0.66 18 0.23 2 -0.57 29 0.37 3 -0.65 32 0.36 33 0.36 36 0.36 37 0.36 38 0.5 4 -0.57 5 -0.73 6 -0.99 7 -0.99 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 3 4 17 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 006B0EB200000001 > <PUBCHEM_MMFF94_ENERGY> 15.7225 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.806 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 16950556706112670657 10447042 23 10087644758618827985 11458722 120 18408885122559383054 13177829 73 18271807887143917337 13583140 156 16842186786668001744 15099037 51 18411418423077482294 15531645 54 18342458123135204710 1601671 61 18408600331730678922 17834072 8 18272934912057826358 18186145 218 17970051434668588599 18335252 114 18339914927830516717 20286276 3 18122066674125740222 20832881 197 18335420145443678018 21285901 2 18268718216704667830 21503847 285 18261388987952619353 21524375 3 18335697291267563631 23402539 116 18060132150542451277 23558518 356 17901382616998537627 23559900 14 17988357182938722952 3084891 8 18195529194862868566 347723 3 18411418384575738138 6328613 192 18339085994536496628 633830 44 18115299106862681515 7164475 11 17837200846478420015 7832392 63 18265044923927843029 81228 2 18334017156091232888 9981440 41 17258487272090659960 > <PUBCHEM_SHAPE_MULTIPOLES> 341.73 11.33 3.11 0.91 7.65 0.55 -0.14 0.95 0.58 -1.06 0.36 -0.21 0 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 632.49 > <PUBCHEM_SHAPE_VOLUME> 216.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063988 (Lysylmethionine)
