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Showing structure for BMDB0011177 (L-phenylalanyl-L-proline)
7020641 -OEChem-12242200053D 37 38 0 1 0 0 0 0 0999 V2000 -1.4582 2.2326 -0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2112 -0.8962 1.7244 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.4001 1.0024 1.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 -0.0118 -0.5783 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 2.2711 -1.2615 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1786 -0.0255 -0.4598 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5986 -1.3673 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -1.3233 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 -2.2651 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 1.0043 -0.6633 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9813 1.1447 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 0.7232 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6413 0.0310 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 0.1262 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 -1.2516 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 0.9660 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 -1.8036 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9588 0.4139 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1139 -0.9709 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 0.8128 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7386 -1.2656 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5226 -1.7767 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 -1.6110 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9081 -1.2725 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4147 -2.6716 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -3.1146 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 0.2447 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 1.6359 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 0.0326 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 3.0688 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 2.4965 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 2.2162 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -1.9107 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.0454 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 -2.8818 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8256 1.0621 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 -1.4007 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 1 0 0 0 0 3 13 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 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 7020641 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 11 18 10 4 22 30 19 24 14 20 7 2 32 27 29 3 13 8 9 28 21 5 6 16 31 23 26 12 25 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.57 10 0.56 11 0.57 12 0.14 13 0.91 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 3 -0.9 30 0.45 31 0.45 32 0.45 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.66 5 -0.85 6 0.19 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 2 3 13 anion 5 4 6 7 8 9 rings 6 14 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 006B206100000001 > <PUBCHEM_MMFF94_ENERGY> 45.686 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.648 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18342452656053729094 11370993 144 17846501392051647002 11543360 7 13118002201674679936 11552529 35 17345743234854436814 12553582 1 18187917383195603746 12596602 18 16988555836353211930 12633257 1 17275112729741882193 12670546 56 17774714346372258056 128620 24 17095241410951855274 12892183 10 17702938274571466218 13533116 47 18057315305000278039 13544653 18 18334572456100965508 15196674 1 18341324557049576342 15375462 189 18411979165723421904 15527383 91 18410296904021554928 15537594 2 18335425643060163542 17804303 29 18201716266850780356 1813 80 17967537861088384860 19141452 34 18342737412142418815 20261772 1 18412547604508144090 20281475 54 18342171206714446412 20291156 8 18408316696723015644 20645477 70 17897149432785459317 21524375 3 10519987084277524020 21673915 165 18341324578719513558 231179 274 12967134899923781236 23402539 116 17241041003945022276 23503958 8 18130220583585135411 235170 7 15574709167166275610 23557571 272 14836133212380957863 23559900 14 18270945934668788072 2838139 119 13829298161078986755 2871803 45 18261659420763525870 351380 180 8286200552689692878 4921388 177 15864074269144785619 5104073 3 18272643576284799090 83771 10 18409724067353883988 > <PUBCHEM_SHAPE_MULTIPOLES> 363.44 10 2.13 1.16 5.8 0.07 -0.19 2.61 -2.2 -0.29 0.52 -1.15 -0.04 -0.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 763.308 > <PUBCHEM_SHAPE_VOLUME> 205.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0011177 (L-phenylalanyl-L-proline)
