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Showing structure for BMDB0011175 (L-leucyl-L-proline)
80817 -OEChem-12242200063D 36 36 0 1 0 0 0 0 0999 V2000 -0.2824 -2.0256 0.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 -1.3342 -0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 -0.2416 -1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 0.2018 0.4929 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 -1.4088 1.7185 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 -0.0198 0.4689 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9375 1.3519 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 1.6285 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 2.3179 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -0.4092 0.8363 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0196 -0.8311 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 -0.3822 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 0.0892 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -0.5222 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 1.4931 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 0.0924 -1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -0.7686 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 1.5089 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 1.4952 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 1.8632 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 1.9021 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 2.4160 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 3.3170 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 0.5504 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1626 -1.3820 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 0.2634 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 -0.5925 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 -2.3335 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 -1.4606 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0529 2.1872 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 1.8957 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 1.4887 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3181 -0.9088 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 0.7790 -2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 0.3990 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 -1.6726 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 1 0 0 0 0 2 36 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 80817 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 8 9 3 4 5 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.33 11 0.57 14 0.66 2 -0.65 28 0.36 29 0.36 3 -0.57 36 0.5 4 -0.66 5 -0.99 6 0.36 8 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 3 13 15 16 hydrophobe 3 2 3 14 anion 5 4 6 7 8 9 rings > <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> 1 > <PUBCHEM_CONFORMER_ID> 00013BB100000001 > <PUBCHEM_MMFF94_ENERGY> 28.3886 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.65 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18411132511347138613 11543360 7 17775009024510966228 11715629 250 18342737386610193216 12173636 292 18335427837197127405 12186901 62 17917434190105501909 12202030 40 15338252641381108597 12382932 28 8502653705709724720 12707595 3 14189576330174289966 12892183 10 12252190701115239484 12932764 1 17917704665227894978 13296908 3 15554437501043233442 13705890 14 16988848272302388588 15342168 16 17386869251841832173 15775835 57 18188502263378885696 16945 1 18334853947977827882 18186145 218 18408042905522100660 18522851 268 17489312979669595860 19107657 47 16370721513805535352 20300324 65 18343871026037365316 20871999 31 17989485217038265901 212916 134 10953722414217806543 21524375 3 17822013120886777866 21713013 43 17131841966744026532 22169311 14 12396291569822663532 228727 97 18409444786799396177 22926399 37 17967533488711508885 23402539 116 18341611491282894644 23419403 2 17099487888199206193 23557571 272 17560504158375706656 23559900 14 17774724144031365078 23598291 2 18192708938805198554 2748010 2 17832986426824483344 3082319 5 18272937089891062622 312423 11 18261673658142366410 353137 74 18335414694655451392 449060 23 17703213135609823055 53748568 43 18339081484403363833 5706482 22 8142091979021592053 57096353 35 18334574650581314430 58051976 100 17845946129968379510 6049 1 16415467260004192555 633830 44 17896058571838943710 7615 1 18116418263670713944 8030462 33 18334288743235173802 > <PUBCHEM_SHAPE_MULTIPOLES> 301.7 7.07 1.89 1.44 4.75 0.6 -0.33 0.72 -2.85 -0.98 0.36 0.49 -0.49 -0.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 601.53 > <PUBCHEM_SHAPE_VOLUME> 180.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0011175 (L-leucyl-L-proline)
