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Showing structure for BMDB0095991 (Lipoyllysine)
53481572 -OEChem-09042100403D 47 47 0 1 0 0 0 0 0999 V2000 2.2196 -1.0690 1.7681 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 0.5704 1.3397 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 -2.7928 0.9732 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 2.5021 -2.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 2.3847 -1.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 -0.8229 -0.2343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 3.8222 0.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 -2.0973 0.3594 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7521 -1.9531 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 -2.4609 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -1.6346 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 -2.3400 -1.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 -0.1148 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0075 -2.8669 -1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 1.4256 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 0.6107 1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 2.7157 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 0.0374 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -2.1883 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 3.5263 -0.1722 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1973 2.7454 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 -3.1437 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -2.5326 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6784 -0.9127 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -1.8951 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 -3.5105 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 -1.9810 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 -2.0912 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2307 -2.9081 -2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -1.2932 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 0.2430 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2626 0.2298 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 -3.9421 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 -2.7357 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 0.7923 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 1.6647 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 1.2347 2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -0.2162 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 3.3331 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 2.4741 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 -0.5299 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 0.8376 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8951 4.4656 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -0.4023 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 4.4302 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 4.3478 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 2.0042 -3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 13 1 0 0 0 0 3 19 2 0 0 0 0 4 21 1 0 0 0 0 4 47 1 0 0 0 0 5 21 2 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481572 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 65 51 20 57 43 72 30 16 42 59 9 8 79 29 69 67 28 63 3 61 38 40 48 71 10 19 22 76 52 62 60 18 21 4 41 34 58 36 11 44 23 13 45 46 47 37 14 15 31 66 35 54 78 2 26 73 68 32 7 24 70 53 33 75 50 56 64 27 55 49 12 74 6 17 77 25 39 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.23 13 0.23 14 0.06 18 0.3 19 0.57 2 -0.23 20 0.33 21 0.66 3 -0.57 4 -0.65 44 0.37 45 0.36 46 0.36 47 0.5 5 -0.57 6 -0.73 7 -0.99 8 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 3 4 5 21 anion 4 9 10 12 14 hydrophobe 5 1 2 8 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0330106400000001 > <PUBCHEM_MMFF94_ENERGY> 13.4754 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.729 > <PUBCHEM_SHAPE_FINGERPRINT> 10708813 3 18126285491609280416 11370993 70 17765714616097280280 11595378 159 18263341669512400610 12100795 323 18123472670282138780 12539773 59 14824564846217042016 12633257 1 17766000489225854616 14251751 93 18193275187889920690 14840074 17 18337129902687988168 17977149 70 18054535550979991478 20765182 5 18053095418217866960 238 59 16751260005228899757 3187 122 18409169896350838171 35225 105 17845643742801270204 3524813 1 16609442788149886919 445580 44 18047997953356503394 445580 8 18194429781776688552 5282940 2 17976267059926567340 57091435 65 17908430503685596667 58250162 1 18197524945863881868 6287921 2 17913768585868426384 > <PUBCHEM_SHAPE_MULTIPOLES> 412.3 6.23 5.19 1.77 5.53 1.78 -0.21 -1.74 1.96 -3.42 -1.58 -0.3 0.42 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 774.246 > <PUBCHEM_SHAPE_VOLUME> 256.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0095991 (Lipoyllysine)
