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Showing structure for BMDB0063863 (Glutaminylvaline)
57262456 -OEChem-12232223313D 36 35 0 1 0 0 0 0 0999 V2000 -0.0260 1.1133 -1.6538 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -2.2617 0.5947 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 -2.6246 -0.7811 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 -0.0574 -0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 0.3234 0.2497 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 3.0639 0.3056 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1817 -2.1750 0.2141 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 0.3210 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 -0.3257 -0.4162 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9864 1.6181 0.5109 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4199 1.1600 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 0.9950 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8285 0.0208 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 1.8302 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 -0.3528 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 -1.8379 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0374 -0.8105 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -0.1374 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -0.1740 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 1.3891 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9842 0.2343 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 1.6755 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6956 1.4537 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 0.4576 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8096 0.4373 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 -1.0561 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8312 2.3750 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5366 2.2216 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 2.0536 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -0.8846 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 -0.6663 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 3.3866 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 3.5426 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -3.2392 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 -2.7803 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0799 -2.6219 0.0627 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 2 34 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 17 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 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 18 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 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 24 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 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57262456 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 26 125 172 114 128 41 103 27 141 139 3 143 165 31 160 90 135 108 110 163 87 80 112 151 66 60 136 168 101 91 59 171 124 170 130 162 169 97 58 38 123 77 71 10 146 157 121 55 82 131 53 2 122 118 129 83 37 92 116 138 19 149 20 74 132 16 98 67 102 107 167 12 117 94 93 34 113 13 127 51 173 68 106 99 35 25 29 153 164 69 75 76 30 88 119 111 145 148 109 137 154 78 52 46 89 43 70 155 161 166 42 86 18 142 104 152 32 120 28 22 49 105 73 133 57 36 7 96 63 84 56 147 61 48 47 158 65 144 100 45 5 62 134 15 8 81 156 40 85 159 50 150 21 4 14 115 23 95 64 126 72 79 9 6 33 24 11 39 140 17 54 44 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.57 10 0.33 12 0.57 15 0.06 16 0.66 17 0.57 2 -0.65 21 0.37 3 -0.57 32 0.36 33 0.36 34 0.5 35 0.37 36 0.37 4 -0.57 5 -0.73 6 -0.99 7 -0.8 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 3 2 3 16 anion 3 8 13 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0369C17800000001 > <PUBCHEM_MMFF94_ENERGY> 23.2918 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.809 > <PUBCHEM_SHAPE_FINGERPRINT> 10618630 7 18409170987187881591 11806522 49 18336829813597037393 12633257 1 17699017179989085075 14178342 30 18121206589934504672 14251717 144 18409450305758583290 14252887 29 17774736332425786919 14289901 80 18342184327628883792 14787075 74 18057884851691436064 14863182 85 18339939219316379399 15375358 24 18259702320009341499 15536298 74 18341897346540957539 17834072 14 18333450962914821667 20626108 58 17677321861463061083 20645477 70 18411698760278340743 20671657 53 17240201049574900317 20681677 274 18268988692106700010 21069387 34 16443059465822780784 21250096 35 18412543224026422579 221490 88 18340215072634443398 23402539 116 18187637033426543090 23557571 272 17676482809189285884 23559900 14 18269271262162953312 2637199 183 10087647021871082669 2871803 45 18408886209138733703 474229 33 18339641252234385736 5283173 99 18116700830034062597 57005193 9 18335975441617846795 58051976 378 18411703184025810820 581208 293 18410576188707109346 81228 2 17968950660431859929 9709674 26 18338239262854933611 9882013 296 17846500343926736741 > <PUBCHEM_SHAPE_MULTIPOLES> 311.43 8.31 2.75 0.97 6.04 0.31 -0.02 2.6 0.91 -0.4 -0.09 -0.62 -0.07 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 601.377 > <PUBCHEM_SHAPE_VOLUME> 188.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063863 (Glutaminylvaline)
