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Showing structure for BMDB0063986 (Lysylleucine)
7016103 -OEChem-12282218343D 43 42 0 1 0 0 0 0 0999 V2000 -0.1929 -1.3618 1.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9842 2.2785 -1.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 3.0141 0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 -0.1713 -0.1045 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 -3.2959 -0.4938 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2351 1.5359 0.1588 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 0.0561 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 0.6942 0.6549 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6656 -0.5737 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 -1.8863 -0.5558 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4525 -1.6734 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 -0.2054 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1258 -1.1360 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -0.0547 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 0.5050 -1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 -1.2371 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 2.0991 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8085 1.4127 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5934 0.7903 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 -0.7441 1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0757 0.8377 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0272 -1.3500 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -1.5194 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 -2.0625 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 -2.2577 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 0.3911 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6432 0.1958 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6814 -0.0613 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6272 -0.4814 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9472 -0.6271 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 1.3921 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5629 0.1229 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 0.8021 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 -0.5096 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 -2.0222 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4558 -1.6977 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 1.9873 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5885 1.8427 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -3.4009 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 -3.8301 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5119 2.5132 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7657 1.0279 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 3.2019 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 43 1 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 18 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7016103 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 96 73 11 88 61 22 69 87 72 4 100 75 91 89 92 31 78 93 58 106 17 110 23 84 109 29 19 112 111 5 56 20 94 79 6 103 80 108 14 81 50 41 45 55 63 105 42 64 51 65 8 12 43 37 3 86 70 13 38 44 90 101 54 60 83 67 35 53 85 32 33 48 36 62 102 7 99 46 59 82 95 18 24 104 9 47 98 107 71 16 2 49 30 39 26 66 77 40 10 27 74 28 21 97 34 68 52 25 57 76 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 10 0.33 13 0.57 17 0.66 18 0.27 2 -0.65 28 0.37 3 -0.57 39 0.36 4 -0.73 40 0.36 41 0.36 42 0.36 43 0.5 5 -0.99 6 -0.99 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 2 3 17 anion 3 9 15 16 hydrophobe > <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> 006B0EA700000001 > <PUBCHEM_MMFF94_ENERGY> 16.3194 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.806 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17095519600473685641 10447042 23 10303810943583639385 11458722 120 18335137562054187730 116883 192 18272377434420390788 12596602 18 13840272455492750597 13177829 73 18271806770447119641 15099037 51 18412825776396560799 15295992 7 18187369873718112257 1601671 61 18337106765683002539 17834072 8 18131635560307172751 18186145 218 18115293596440648831 19078846 21 18188475969694309154 20653085 51 18265614462556470395 21069387 34 16271659948232727734 212847 35 18334296456933257124 21285901 2 18197507229376967774 21401589 2 12975595792650700454 21503847 285 18334572456116984681 21524375 3 18334853927120572215 22079108 93 10881696732045480382 23402539 116 18060128830495892623 23558518 356 18046342204440488883 23559900 14 17917426566844383402 3084891 8 18124316008575268366 347723 3 18339641144554534338 3797600 57 10953731223216686566 543358 83 18337958990965035540 633830 44 18261104218614517335 7164475 11 17910100644964257647 74978 22 18268712895087498818 7832392 63 18265047114419173388 9882013 296 9655585101584095494 9981440 41 17474377458278127168 > <PUBCHEM_SHAPE_MULTIPOLES> 337.88 10.29 2.92 1.03 9.84 0.2 -0.06 3.47 0.87 0.05 0.18 -0.65 0 -0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 639.738 > <PUBCHEM_SHAPE_VOLUME> 208.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063986 (Lysylleucine)
