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Showing structure for FDB111851 (Glutaminylproline)
11736661 -OEChem-12232223343D 34 34 0 1 0 0 0 0 0999 V2000 0.7699 2.1626 0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 0.9445 -0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 0.0398 -1.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1326 -1.7236 -0.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -0.1311 0.4571 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 1.9176 1.2856 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0237 -0.5729 0.2085 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 -0.1053 0.5875 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9093 -1.5321 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 -2.3747 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 -1.5016 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 1.0206 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 0.8032 0.5171 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0861 0.2833 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 0.8045 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2869 0.6416 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 -0.6764 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 0.6343 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 -1.6511 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 -1.8264 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 -2.5382 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6912 -3.3527 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 -1.6636 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 -1.6798 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4444 -0.1127 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 0.0023 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 1.7374 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 1.4796 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 0.6758 -1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 2.8038 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2981 1.9454 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6425 1.2064 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5448 0.2979 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4736 -1.3807 0.6262 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 32 1 0 0 0 0 3 14 2 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11736661 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 54 51 44 14 83 31 5 23 64 67 62 77 18 82 37 80 46 75 53 68 43 38 66 21 17 22 47 65 13 24 79 36 2 45 26 39 42 55 28 32 59 27 84 33 9 20 73 34 49 60 25 11 3 69 16 15 10 78 70 7 48 30 52 81 72 74 57 41 29 56 6 61 40 63 8 4 76 35 19 58 50 71 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.57 11 0.3 12 0.57 13 0.33 14 0.66 16 0.06 17 0.57 2 -0.65 3 -0.57 30 0.36 31 0.36 32 0.5 33 0.37 34 0.37 4 -0.57 5 -0.66 6 -0.99 7 -0.8 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 donor 3 2 3 14 anion 5 5 8 9 10 11 rings > <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> 2 > <PUBCHEM_CONFORMER_ID> 00B3165500000001 > <PUBCHEM_MMFF94_ENERGY> 30.682 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.727 > <PUBCHEM_SHAPE_FINGERPRINT> 10759866 29 18186801387573529510 11759241 127 17312821588912430622 12507560 18 12751249107197753607 12553582 1 18272925034044443735 12596599 1 17703235134501280879 12616999 72 18186802482568189142 12707595 3 18059565906270252245 12788726 201 17845658041185554137 13464513 79 18058730341836592223 14181834 199 17895478008304126422 14252887 29 17561362898110056159 14350558 41 18335413530814220639 15375462 189 18411694400902326883 16945 1 18271800215999848417 18522851 12 18198639734563637929 18522851 268 17677320607074245607 19422 9 18269275668588214163 200 152 18334290938058472370 20281475 54 18409725141222198139 20523700 14 18334006203386323967 21069387 34 16516238518744805282 22096605 113 17458068174659047724 22169311 14 12823292420701498029 23402539 116 18271802471522304214 23532345 88 17823132328828416962 23557571 272 17558256636565966168 238078 22 18270406117224236215 2748010 2 17760374691821763554 2838139 119 16298394608227976884 3323516 105 18409727400090178657 4175511 335 18260544502829421006 449060 23 17775001297506078693 537710 114 18409165511072917615 58051976 378 18333729139008535062 6049 1 15338830911662372528 83771 10 18410569596322589681 > <PUBCHEM_SHAPE_MULTIPOLES> 311.43 7.53 2.07 1.15 4.93 0.47 -0.21 1.42 -1.5 -0.42 0.44 -0.33 -0.3 -0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 629.415 > <PUBCHEM_SHAPE_VOLUME> 181.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB111851 (Glutaminylproline)
