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Showing structure for BMDB0064001 (Methionyl-Glutamate)
14843111 -OEChem-12252222283D 36 35 0 1 0 0 0 0 0999 V2000 4.9807 0.8489 0.5896 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 -1.7096 -1.7119 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 2.2182 0.6013 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 2.9822 -1.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8079 -0.4216 1.8165 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8423 -0.9875 -0.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 -0.1491 -0.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 -3.0434 -0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 0.5956 -0.9097 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7866 -1.8457 0.4895 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1961 0.0308 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 -0.8269 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -1.2503 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8518 0.0609 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 -0.3374 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 2.0521 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2497 -0.5183 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 2.3011 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 0.5388 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 -2.1460 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8349 0.5910 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 -1.0059 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 -1.2978 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 0.0231 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2606 0.1129 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9161 1.0963 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2443 -0.5143 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3672 -1.1764 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2586 0.1236 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 -3.7407 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 -3.4621 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 3.1595 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4975 3.1700 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 2.1717 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 2.5013 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7210 -0.7797 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 32 1 0 0 0 0 4 16 2 0 0 0 0 5 17 1 0 0 0 0 5 36 1 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14843111 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 163 140 79 31 96 37 122 133 60 7 64 143 50 27 46 113 88 129 160 103 155 73 151 121 92 106 5 135 145 104 19 90 69 91 110 86 120 68 112 156 41 95 17 161 85 144 117 100 125 102 54 154 55 51 20 93 139 82 159 15 152 118 77 87 167 49 22 66 13 21 111 131 10 119 148 58 34 149 116 136 47 70 72 157 71 14 11 99 97 146 78 109 132 123 42 56 162 35 164 45 127 141 65 74 28 84 166 61 6 130 38 53 98 81 134 108 165 18 36 8 67 147 9 3 76 75 114 30 26 138 23 142 126 44 158 150 115 59 137 101 62 39 94 83 40 25 153 63 32 4 128 107 80 16 124 48 12 29 52 24 57 33 2 105 89 43 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.46 10 0.33 13 0.57 14 0.06 15 0.23 16 0.66 17 0.66 18 0.23 2 -0.57 25 0.37 3 -0.65 30 0.36 31 0.36 32 0.5 36 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.73 8 -0.99 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 3 3 4 16 anion 3 5 6 17 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00E27CE700000001 > <PUBCHEM_MMFF94_ENERGY> 22.8976 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.939 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18186795915832368406 10366900 7 18114191804623231866 10493431 412 18053939834310229016 14026960 21 18409439281126199652 14223421 5 18263921042982449868 14252887 29 18336558144036217843 14787075 74 18041277772209684114 15806764 133 17842286865277320470 17834072 14 17967811618103803047 17834072 8 10879996865192766320 18785283 64 17752779201220718573 192875 21 11963390721747185790 20626108 58 15141532487848073475 20671657 53 16081095865845861335 20681677 274 18044930178181057994 20681677 76 18192420879817495244 21069387 34 12468638296558191282 221490 88 18193837042536926082 23253445 4 18408609171274553739 23557571 272 17458337490535799661 23559900 14 17975400326904859130 25610 137 18335980896015036876 3286 77 17750506283553810618 44154327 71 18263363767071768980 458136 41 17703792483616960118 5283173 99 17678439901902058197 5486654 2 18259990400508895534 6049 1 17912648999289630998 81228 2 17902529090415594789 9882013 296 18272088279662255819 > <PUBCHEM_SHAPE_MULTIPOLES> 334.97 9.3 2.83 1.22 2.96 0.64 -0.03 -0.1 -3.89 -1.94 0.45 0.73 -0.1 0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 631.967 > <PUBCHEM_SHAPE_VOLUME> 208.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064001 (Methionyl-Glutamate)
