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Showing structure for BMDB0064008 (Methionyl-Methionine)
104294 -OEChem-09042101463D 37 36 0 1 0 0 0 0 0999 V2000 -4.7893 0.4522 -0.7662 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 -0.7411 -0.5240 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 1.5745 1.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 -2.4396 -0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -3.0534 0.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 0.1060 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 3.0455 0.2684 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -0.7084 0.7644 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4613 1.8715 -0.3797 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5112 -0.1418 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 0.9090 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 1.1902 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 -0.2495 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 0.3728 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 -2.1727 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3400 2.1955 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6844 -2.2107 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 -0.6846 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 2.2110 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 0.9039 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1524 -0.6879 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 1.4425 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 0.0789 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -0.1041 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4909 0.2489 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2009 -1.3000 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 1.1972 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 -0.1519 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 3.5208 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 3.7124 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1117 -3.3959 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2529 2.7912 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 2.3578 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 2.5405 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -3.0447 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 -2.0520 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 -2.4847 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 12 2 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 104294 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 147 146 90 200 176 13 194 44 34 64 136 89 175 5 179 141 131 88 41 86 210 43 202 38 26 222 178 165 173 121 115 208 127 218 185 78 36 99 182 114 93 150 198 154 201 195 124 27 19 123 122 17 217 128 73 14 161 80 163 184 96 120 103 171 37 98 174 223 20 145 192 31 187 119 137 75 126 221 204 40 52 216 151 66 177 49 92 118 65 219 9 81 133 125 87 105 50 167 159 193 11 170 190 169 172 6 134 59 54 132 74 110 95 166 186 209 189 28 139 101 25 33 7 181 197 108 63 158 211 56 155 138 3 23 156 58 220 164 142 160 62 213 53 30 79 76 57 109 107 45 214 112 144 69 82 24 116 77 130 100 22 180 94 148 162 143 60 183 10 51 12 152 55 84 8 199 71 46 113 106 191 21 35 157 104 15 68 207 212 206 205 215 140 102 4 18 47 42 97 111 70 135 188 67 85 29 168 16 72 91 32 203 129 149 48 2 61 117 196 153 39 83 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.46 12 0.57 13 0.23 14 0.23 15 0.66 16 0.23 17 0.23 2 -0.46 24 0.37 29 0.36 3 -0.57 30 0.36 31 0.5 4 -0.65 5 -0.57 6 -0.73 7 -0.99 8 0.36 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 16 hydrophobe 1 17 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 3 4 5 15 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0001976600000001 > <PUBCHEM_MMFF94_ENERGY> 24.2222 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.731 > <PUBCHEM_SHAPE_FINGERPRINT> 10922049 32 18187363246989833859 10922523 26 18115873073433519364 12011746 2 18272095946759258278 12500047 106 18264770033378635892 12553582 1 18197804183668890022 12670545 2 18114178580450731690 13083527 12 11743827097544920731 13464514 151 18119527644374287541 13549 16 18408040697492218013 14251751 93 18186800322605990355 14251757 17 18408889524800920723 15099037 51 18335421244485644724 15420108 30 16474891173471603304 17834072 14 18343300366733614196 17834072 8 18335702706561752812 18186145 218 18343023324121201961 20645477 56 18118962727178469937 20645477 70 17845948445066690740 21069387 34 17703516548962834100 21521239 73 18201141214349828799 21524375 3 18114173138795375409 22218785 32 18335977640788503263 23557571 272 17754731963888726009 23559900 14 18342738563821661632 25 1 18411416181642409517 3084891 8 18118681006950513885 34934 24 18408599280233980658 57005193 9 18412825785651263446 58051976 100 18264497367131948911 6138700 20 18194119616825025446 621550 34 17403741545696290041 74978 22 18265617756685421624 81228 2 17545310243826452619 9882013 296 8070029977983436029 > <PUBCHEM_SHAPE_MULTIPOLES> 329.98 8.76 3.18 1.13 1.35 0.63 0.18 -0.82 -3.71 -0.4 0.28 0.24 -0.14 1.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 598.5 > <PUBCHEM_SHAPE_VOLUME> 213.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064008 (Methionyl-Methionine)
