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Showing structure for BMDB0063985 (Lysylisoleucine)
7010499 -OEChem-12282218333D 43 42 0 1 0 0 0 0 0999 V2000 -0.0221 1.3412 -1.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 -2.3350 1.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -3.1227 -0.3968 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 0.0912 0.2802 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 3.2367 0.6758 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2010 -1.4401 -0.3753 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -0.2063 -0.5741 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6246 -0.7787 -0.4530 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5671 0.2474 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 1.8358 0.6860 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3712 1.6660 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 0.2077 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 0.9197 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 1.0879 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 0.0993 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -2.1880 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 0.6954 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7879 -1.3578 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 -1.0111 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -0.8959 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 -0.5784 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 1.0761 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 1.4420 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 2.0824 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9865 2.2490 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6721 -0.0422 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 -0.3862 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 -0.2207 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 1.1582 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 0.6216 -2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 1.8358 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5098 0.5530 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 0.6690 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -0.0807 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1607 1.6134 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3525 0.8995 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 3.3114 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 3.7697 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 -1.9295 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 -1.8142 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 -3.2564 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5044 -2.4119 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7554 -0.9346 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 1 0 0 0 0 2 41 1 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 10 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 18 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 14 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 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7010499 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 52 3 45 67 35 56 33 75 54 19 73 58 50 85 6 90 61 37 13 66 32 79 80 24 11 62 47 31 26 49 69 88 22 16 83 30 81 71 59 74 10 72 63 23 7 5 46 51 40 86 82 34 78 28 76 25 38 42 29 89 65 17 44 9 84 87 64 36 27 60 43 55 39 2 53 12 21 14 57 8 41 77 70 68 15 48 20 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 10 0.33 14 0.57 16 0.66 18 0.27 2 -0.65 26 0.37 3 -0.57 37 0.36 38 0.36 4 -0.73 41 0.5 42 0.36 43 0.36 5 -0.99 6 -0.99 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 13 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 2 3 16 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 2 > <PUBCHEM_CONFORMER_ID> 006AF8C300000001 > <PUBCHEM_MMFF94_ENERGY> 14.6408 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.881 > <PUBCHEM_SHAPE_FINGERPRINT> 10447042 23 18337095822465321031 11806522 49 18410576206018983729 12553582 1 18338535109198197433 12596602 18 17131840888986998491 12969540 37 18050285869392762518 13083527 12 17677595493882470890 13464513 79 18131347561364771345 14178342 30 18192429676122118064 14252887 29 17632025203513450589 14787075 74 18201435951684512504 14863182 85 18411709797885563551 17349148 13 18041002817109087504 17834072 8 11819267845568827393 20281475 54 18339930316429117753 20681677 274 18125154931689003058 21069387 34 15285362782232450056 21250096 35 18342737404206377959 21503847 285 10087636000995797559 22079108 93 18201427134654522768 23402539 116 16660354862198817285 23558518 356 18120102675490451001 23559900 14 18125153836351153040 2871803 45 18408606954892197695 474229 33 18410571820962752778 5486654 2 18339644546294992660 7364860 26 17982168925270701074 > <PUBCHEM_SHAPE_MULTIPOLES> 337.88 9.88 2.88 1.11 10.65 0.6 -0.24 3.4 0.04 -0.04 0.45 -0.91 -0.21 -0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 640.13 > <PUBCHEM_SHAPE_VOLUME> 208.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063985 (Lysylisoleucine)
