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Showing structure for BMDB0000912 (Succinyladenosine)
20849086 -OEChem-09232116143D 44 46 0 1 0 0 0 0 0999 V2000 3.8479 -0.8738 -0.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 2.2483 -0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 0.9943 1.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 -2.9067 -0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7242 1.9701 0.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6765 2.0254 1.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2639 -3.2463 0.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 -2.2271 -1.4241 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 0.0109 -0.2787 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -1.0472 0.7308 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 1.6911 -1.5138 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 -0.1904 0.3164 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 1.4837 -1.1209 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 1.2842 0.3021 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0671 0.3381 -0.6706 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6910 0.3526 1.0717 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0473 -0.6876 0.0239 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4905 -2.0142 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 0.6445 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 -0.9984 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 -0.0260 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7709 0.4296 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2279 0.2370 0.0999 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8462 2.0407 -1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1948 -0.8727 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4726 1.4934 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 -2.1536 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 1.8416 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 0.7511 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 -0.1052 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 -0.3233 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3881 -1.9001 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 -2.4685 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1148 1.7787 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3803 0.3182 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 -1.6625 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 -2.9983 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 -0.9391 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 0.4727 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 2.8820 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2370 -0.5675 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0646 -1.0881 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9041 2.7845 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -4.0807 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 34 1 0 0 0 0 3 16 1 0 0 0 0 3 35 1 0 0 0 0 4 18 1 0 0 0 0 4 37 1 0 0 0 0 5 26 1 0 0 0 0 5 43 1 0 0 0 0 6 26 2 0 0 0 0 7 27 1 0 0 0 0 7 44 1 0 0 0 0 8 27 2 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 20 2 0 0 0 0 10 21 1 0 0 0 0 11 19 2 0 0 0 0 11 24 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 38 1 0 0 0 0 13 22 1 0 0 0 0 13 24 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 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 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20849086 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 33 7 18 14 38 29 42 34 26 6 16 22 20 25 17 37 23 21 39 32 31 28 19 2 24 44 11 41 36 13 27 12 15 10 9 8 4 30 43 35 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.56 10 -0.57 11 -0.57 12 -0.87 13 -0.62 14 0.28 15 0.54 16 0.28 17 0.28 18 0.28 19 0.11 2 -0.68 20 0.04 21 0.23 22 0.41 23 0.43 24 0.47 25 0.06 26 0.66 27 0.66 3 -0.68 34 0.4 35 0.4 36 0.15 37 0.4 38 0.4 4 -0.68 40 0.15 43 0.5 44 0.5 5 -0.65 6 -0.57 7 -0.65 8 -0.57 9 0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 21 1 1 acceptor 1 12 cation 1 12 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 11 13 24 cation 3 5 6 26 anion 3 7 8 27 anion 3 9 10 20 cation 3 9 11 19 cation 5 1 14 15 16 17 rings 5 9 10 19 20 21 rings 6 11 13 19 21 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 3 > <PUBCHEM_CONFORMER_ID> 013E21BE00000001 > <PUBCHEM_MMFF94_ENERGY> 60.2583 > <PUBCHEM_FEATURE_SELFOVERLAP> 107.313 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18341896354350420364 12236239 1 18409451401703185533 12403259 226 18188199906656343052 12403259 415 18261668161280462148 12422481 6 18202563956067587774 12596602 18 18343862221227633272 12616971 3 17749117690271851949 13073987 5 18273494589525678290 13583140 156 16917063339583287939 13782708 43 18411135801872446414 13862211 1 17749664177130324419 14211702 104 18261679276039211011 15348495 7 18201435869958347072 15880784 105 18410578387514132921 17349148 13 17022625260247774326 17844677 252 18202570587406739449 1813 80 17095244722229333308 18222031 100 17095242518953087310 18927931 339 17240770545253321371 19377110 9 17987507264418371412 20028762 73 18334572481829324858 21033648 29 15267069107964568481 21130935 74 18412540999434395474 23402539 116 18113334211106884335 23522609 53 18046096833439098812 23559900 14 17201939036907440286 312425 54 18412262805026163274 34797466 226 17417544625519099789 4340502 62 17060341812010900326 5104073 3 18272371966394026690 59755656 215 17750797649275694674 7495541 125 17632573898370189858 > <PUBCHEM_SHAPE_MULTIPOLES> 483.79 15.46 2.79 1.27 2.27 1.31 0.03 6.22 -3.93 -1.52 0.31 -0.19 -0.52 -0.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 1036.659 > <PUBCHEM_SHAPE_VOLUME> 261.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000912 (Succinyladenosine)
