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Showing structure for FDB111982 (Lysylproline)
171204 -OEChem-12282218443D 38 38 0 1 0 0 0 0 0999 V2000 -0.4875 1.0179 1.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 -2.1572 1.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 -2.1697 0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 0.4880 -0.2313 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 3.4098 0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 -1.8746 -0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 -0.3097 0.2764 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4543 -0.4542 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 0.6155 -1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 -0.3848 -2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 1.1509 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 2.0712 -0.0819 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9138 1.6805 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9414 -1.6315 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 0.2601 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 -0.1536 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0212 -1.5585 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 0.1965 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1464 0.3963 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 -1.3762 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 0.3983 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 1.6405 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 -1.3662 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 -0.0815 -3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 2.1072 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 1.7405 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 2.3920 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 0.1901 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 -0.4634 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8846 -0.0957 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 0.5732 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 3.4453 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8046 3.6477 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -2.2953 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 -1.6276 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -3.0244 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0219 -1.2104 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6387 -2.7924 -0.6044 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 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 17 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 171204 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 21 10 62 42 71 37 74 3 14 66 38 6 31 29 44 63 30 57 78 43 50 79 39 58 24 53 12 52 40 60 34 72 33 15 51 17 86 64 68 11 54 65 16 19 69 46 22 35 20 47 49 67 56 4 59 23 8 36 5 32 80 48 82 85 55 73 76 41 25 84 75 88 87 1 70 81 77 45 27 61 83 7 26 13 28 18 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 11 0.57 12 0.33 14 0.66 17 0.27 2 -0.65 3 -0.57 32 0.36 33 0.36 36 0.5 37 0.36 38 0.36 4 -0.66 5 -0.99 6 -0.99 7 0.36 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 2 3 14 anion 5 4 7 8 9 10 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> 1 > <PUBCHEM_CONFORMER_ID> 00029CC400000002 > <PUBCHEM_MMFF94_ENERGY> 20.8075 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.726 > <PUBCHEM_SHAPE_FINGERPRINT> 11127187 94 17967532354803095870 11137873 295 18410570716802749279 12186901 62 16805594872403096311 12202030 40 18120369019560920279 12363563 72 18343299258595083518 12553582 1 18336544907157677010 12788726 201 18052248506069082568 14251764 30 16299818505592495539 14863182 85 16388196395255302883 16945 1 17981047732242086353 18915476 22 17978223090901695888 20671657 53 18413387652930060996 22802520 49 17971463250785826161 23114952 82 17896601880612177764 23175994 123 18411699889474639109 23526113 38 18265315373797318925 23557571 272 17314784315994813421 23559900 14 18335132108147413304 27216 239 11311766259526193166 2748010 2 17680974507931387185 57210444 14 17897147058090485853 598444 67 18114741633272345367 81228 2 18269265773237590512 > <PUBCHEM_SHAPE_MULTIPOLES> 317.3 7.02 2.76 1.5 9.61 1.05 -0.19 -5.85 -1.57 0.93 0.82 -1.58 -0.25 0.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 628.189 > <PUBCHEM_SHAPE_VOLUME> 189.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB111982 (Lysylproline)
