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Showing structure for BMDB0063935 (Histidylvaline)
7021870 -OEChem-12282218273D 36 36 0 1 0 0 0 0 0999 V2000 -0.7924 1.4708 1.7781 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 -2.1760 1.0496 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.2700 -1.8114 0.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 0.1558 -0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 2.2743 0.4959 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3268 -0.2273 0.6854 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7007 -0.8111 -1.4244 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 0.6208 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 -0.0157 0.2378 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9536 0.9369 0.1981 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8434 -0.1293 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4662 0.8925 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2271 2.0807 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5406 -0.1893 -2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -0.3638 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0619 -1.4808 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 -0.7181 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 -0.5091 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6419 0.6102 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 0.5356 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9359 0.8587 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 0.1271 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 -1.0852 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 -0.3243 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 2.5299 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 2.1712 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 2.6710 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 0.2605 -2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8728 -1.2218 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 -0.2120 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 2.3607 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 2.4516 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 3.0311 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5136 0.0313 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 -0.9172 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3205 -0.4764 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 34 1 0 0 0 0 7 17 1 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 15 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 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 7021870 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 166 34 167 47 79 177 23 174 136 11 139 122 37 109 80 40 150 125 61 57 31 59 84 148 46 158 16 114 5 117 176 161 147 165 144 49 155 112 140 107 168 151 89 156 71 43 149 64 157 96 103 129 52 3 18 135 93 145 66 160 67 91 120 24 39 15 98 111 20 138 82 123 164 87 175 44 33 118 77 28 137 130 100 4 159 65 21 142 131 73 134 124 14 141 121 63 81 146 45 56 132 26 85 92 36 17 97 86 9 108 128 75 35 60 51 13 170 30 95 90 70 88 102 12 62 41 83 171 115 163 69 42 50 72 178 106 104 110 32 99 94 127 68 105 113 153 22 10 54 53 143 172 152 126 76 169 116 48 58 25 74 133 119 162 78 173 2 19 6 27 55 7 29 154 38 101 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 10 0.56 11 0.18 12 0.57 15 -0.33 16 0.91 17 0.08 18 0.04 2 -0.9 24 0.37 3 -0.9 31 0.45 32 0.45 33 0.45 34 0.27 35 0.15 36 0.15 4 -0.73 5 -0.85 6 0.03 7 -0.57 9 0.19 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 3 2 3 16 anion 3 6 7 18 cation 3 8 13 14 hydrophobe 5 6 7 15 17 18 rings > <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> 4 > <PUBCHEM_CONFORMER_ID> 006B252E00000001 > <PUBCHEM_MMFF94_ENERGY> 25.0058 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.876 > <PUBCHEM_SHAPE_FINGERPRINT> 10803635 8 18040994016705630882 11137873 295 17989201556044384413 11543360 7 17458633349516122614 11552529 35 13613939133196478212 12186901 62 17676198087966118839 12363563 72 18060424624761692652 12670546 177 18113911489192459748 12707595 3 18342454867797810384 12788726 201 18055908788746765841 12892183 10 12319732540894735486 13544653 18 17489588944160846552 14123255 352 7853569085342574886 14341114 328 13326856647347843498 14386348 63 18273501173505119710 15163728 17 16954198121167776277 15375358 24 18343292661462038994 15880784 105 16128369381224994798 17834072 14 18342734118155833728 17870717 6 18409736135980091847 1813 80 16916520223710101560 18186145 218 18334288786274803425 193927 3 18201730573434432890 19433438 15 16950286178738669358 200 152 17131825443704196888 20300324 65 17095244726318396421 20325693 3 17967533459026500327 20432913 95 16845573102219694590 20645477 70 17988348360527497756 20671657 53 18410858771870051488 20693207 138 18261958577766834883 20871999 31 17967248706784007855 21650355 55 11671482535625696029 21713013 43 18187928438531289127 21864079 5 14057267654564695693 231179 274 11241965993056495384 23175994 123 18059856173213940129 23402539 116 18341615872149465082 23402655 69 16732980882484121214 23526113 38 18129643322842680905 23559900 14 18336818796737320264 2871803 45 17988361460604927710 4921388 177 18040159513197288979 5283173 99 18260823783379030164 58051976 100 17894912949299956771 6049 1 18262795293463214401 > <PUBCHEM_SHAPE_MULTIPOLES> 332.9 10.27 1.89 1.52 8.15 0.13 -0.46 -3.08 -3.82 -2 0.42 -0.56 0.1 1.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 672.862 > <PUBCHEM_SHAPE_VOLUME> 196 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063935 (Histidylvaline)
