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Showing structure for BMDB0011174 (L-isoleucyl-L-proline)
342734 -OEChem-10221920573D 36 36 0 1 0 0 0 0 0999 V2000 -0.0306 -1.7387 1.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 -1.6521 -0.6326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9081 -0.5789 -1.8442 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 0.3616 0.4865 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 -0.7044 2.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 -0.0058 0.4783 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0048 1.3226 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 1.7942 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 2.2876 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 0.0542 0.9573 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3085 0.0209 -0.3785 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1529 -0.5344 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 0.7127 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 -0.7525 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 -1.3923 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 0.8053 -1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 -0.6486 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 1.6395 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9843 1.2909 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 1.9925 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 2.2576 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 2.1983 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2238 3.3320 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 1.0862 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 0.5958 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 0.1850 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5285 1.7285 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 -1.3666 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0748 -2.0289 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4783 -1.8781 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 -0.6231 2.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 -0.3065 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 1.4297 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8135 -0.1769 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 1.2559 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 -2.1507 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 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 12 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 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 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 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> 342734 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 73 31 67 58 62 46 80 48 10 34 78 30 89 72 101 76 3 65 29 88 49 69 17 83 44 55 86 75 57 28 18 38 37 36 85 40 4 42 63 79 98 82 24 64 61 23 97 14 33 13 84 70 39 71 54 94 91 95 15 12 100 35 16 51 68 25 45 77 19 96 66 21 43 6 27 11 92 5 26 22 53 59 8 90 41 2 20 60 52 93 81 74 32 56 47 50 9 87 99 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.33 12 0.57 14 0.66 2 -0.65 3 -0.57 31 0.36 32 0.36 36 0.5 4 -0.66 5 -0.99 6 0.36 8 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 15 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 3 2 3 14 anion 5 4 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 00053ACE00000001 > <PUBCHEM_MMFF94_ENERGY> 28.8146 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.726 > <PUBCHEM_SHAPE_FINGERPRINT> 12173636 292 18041011600143179805 12186901 62 18131074814088764261 12202030 40 16127791054913860687 12932764 1 17632571643517724802 13296908 3 16415191282754392874 13299463 15 17846786212829051498 13380535 21 18058734593943723443 13571099 52 14345785059180783410 15342168 16 17096105622279667557 15669948 3 18411694349114708569 15775835 57 17095244734982157892 16945 1 17773296010858700771 17134986 127 17759523270406042285 18186145 218 17313395513177088542 20279233 1 16916487186636576826 20300324 65 18340495542567558476 20344682 6 18271249416872982350 20645476 183 18048597015220810305 20871999 31 18272933825737075245 21524375 3 17023476351547424538 21713013 43 17489597770234276692 22802520 49 17917424277030884139 22926399 37 17676767660173574365 23402539 116 18409165502878661012 23419403 2 17028835508528309065 23532345 88 18269844116717440430 23557571 272 18059305313297992868 23559900 14 17844526596797827982 3082319 5 18342745091802244614 449060 23 17987786553293872575 5706482 22 8934730998075093597 6049 1 16988835103199540457 633830 44 17677067754339778812 7615 1 18041825217352168656 8030462 33 18187355519647310456 81228 2 18200856419310500977 88987 49 18198887141786144105 > <PUBCHEM_SHAPE_MULTIPOLES> 301.7 6.59 1.87 1.47 4.11 0.37 0.06 0.83 -2.55 -1.21 -0.18 0.68 -0.41 -0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 602.081 > <PUBCHEM_SHAPE_VOLUME> 179.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0011174 (L-isoleucyl-L-proline)
