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Showing structure for BMDB0064143 (Valylmethionine)
6993038 -OEChem-12282218583D 36 35 0 1 0 0 0 0 0999 V2000 4.5116 1.4508 0.7193 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 1.5772 -1.1999 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -2.3417 1.1008 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3780 -2.4749 -1.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 2.0635 -0.0870 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.1166 0.2942 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 0.9238 0.4508 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4048 -0.4011 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 0.8506 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -0.3788 -0.2027 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6208 -0.8172 -1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7492 -0.3763 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 0.5257 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 0.3620 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -1.8784 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9773 1.0313 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 1.1688 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 -1.1946 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -0.1290 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6346 1.9477 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 2.1850 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 2.9484 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1252 -1.7891 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2461 -0.1007 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 -0.9230 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6165 -0.0544 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1963 -1.3763 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4661 0.2971 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 -0.6218 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 1.5720 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 0.3011 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 -0.6703 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 0.6124 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8215 1.2795 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2079 -0.0327 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8306 1.6064 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 9 2 0 0 0 0 3 15 1 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 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 M CHG 2 3 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 6993038 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 146 99 65 154 129 140 86 26 70 153 174 116 21 114 162 171 142 66 42 183 127 85 192 54 91 109 160 89 2 67 157 138 148 71 177 84 87 135 172 107 161 126 181 98 20 169 144 44 149 189 96 80 175 145 186 74 122 187 150 102 194 104 64 90 23 195 92 105 103 63 106 8 113 196 94 39 176 156 101 173 188 97 46 178 121 7 163 75 72 152 19 165 120 82 79 62 170 119 125 182 88 134 51 141 137 10 61 83 3 14 18 81 197 123 132 198 52 185 12 30 115 69 110 24 35 166 193 133 53 34 100 41 191 128 55 9 180 45 17 131 190 155 112 168 33 77 167 139 56 4 179 78 59 151 38 184 32 5 15 117 136 147 25 76 124 58 40 130 43 31 143 164 73 68 13 29 50 36 158 57 118 108 95 49 93 11 111 60 48 16 47 22 37 27 159 6 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.46 10 0.19 14 0.23 15 0.91 16 0.23 2 -0.57 20 0.45 21 0.45 22 0.45 29 0.37 3 -0.9 4 -0.9 5 -0.85 6 -0.73 7 0.56 9 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 3 3 4 15 anion 3 8 11 12 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 006AB48E00000001 > <PUBCHEM_MMFF94_ENERGY> 25.499 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.725 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18271798060443133385 10922049 32 18413389860848881218 11132069 177 18335982064103684012 12346645 44 18342454846212178032 124424 183 9583522022740983721 12932764 1 17825677646896709631 13134695 92 11458430162768543874 13214271 11 18260827094645535973 13296908 3 18188495658045985179 13911882 115 18339942487981728731 14787075 74 18057883734820539193 17834072 14 12396297054268936894 17834072 8 9871475296324580649 18186145 218 17561073744212102472 19784866 170 18334013873955444621 20645477 56 18268985570246101328 20645477 70 18270110189935964447 21069387 34 13262398873264453305 21250096 35 8358268038021602704 21501502 16 18267011774436812651 21524375 3 18410290354744723170 22224240 67 18339081596209696507 23402539 116 18040710415725078179 23557571 272 16298382444753798439 23559900 14 17977659818941804554 2916195 48 18059846320912631608 347723 3 15339128935612089890 366044 4 18342738559426135970 449060 50 18342181042369123265 474229 33 18337672026518921650 5104073 3 18262521377291088537 57003041 33 18187635938072622244 58051976 378 18408604781543728919 81228 2 17618478314332367642 81539 233 18336261263201479998 9971528 1 7853574582784584774 > <PUBCHEM_SHAPE_MULTIPOLES> 305.55 10.35 2.16 1.04 6.67 1.06 0.04 -4.16 -1.12 0.46 0.19 -0.44 0.18 0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 567.032 > <PUBCHEM_SHAPE_VOLUME> 194.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064143 (Valylmethionine)
