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Showing structure for BMDB0012304 (UDP-L-iduronate)
15592259 -OEChem-09042100303D 59 61 0 1 0 0 0 0 0999 V2000 -0.8324 -3.7797 -0.1254 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.7772 -1.9781 -1.4017 P 0 0 1 0 0 0 0 0 0 0 0 0 2.9925 -1.8137 0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 1.1798 -0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 -1.4218 3.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 1.1340 2.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 -3.4140 0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8428 -0.3656 -1.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 1.0817 2.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2461 2.0065 -1.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 3.8130 0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 -2.3509 -0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 3.1802 2.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 1.7322 -0.7386 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -4.0589 1.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 2.6694 0.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 -2.4553 -0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -4.8711 -1.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -2.5751 -2.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 2.2125 -4.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 0.2701 -0.7722 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2456 1.9702 -2.4115 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6962 -1.1396 2.5386 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7581 0.0975 1.6681 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3718 -2.2277 1.5240 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3999 -0.4404 0.4009 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0416 1.9625 1.3412 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8787 -2.3918 1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0784 1.1264 0.0567 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7231 2.7398 1.4718 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7867 0.3179 -0.1186 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5292 1.8202 1.2016 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7514 1.3478 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 -0.1017 -1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 2.5864 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 0.5013 -2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 1.6362 -3.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 -1.0554 3.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 0.4661 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -3.1950 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4942 -0.4165 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8854 2.6628 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9323 0.4388 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 3.1766 2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4173 -1.4655 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 -2.6814 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 -0.4167 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 1.0485 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -2.2416 3.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 1.8594 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 -0.9292 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1824 1.6250 3.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0909 2.4728 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 4.3981 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 2.7473 -2.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 0.1844 -2.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 3.6863 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 -3.3456 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -3.4072 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 1 18 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 2 19 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 23 1 0 0 0 0 5 49 1 0 0 0 0 6 24 1 0 0 0 0 6 50 1 0 0 0 0 7 28 1 0 0 0 0 8 31 1 0 0 0 0 9 27 1 0 0 0 0 9 52 1 0 0 0 0 10 29 1 0 0 0 0 10 53 1 0 0 0 0 11 30 1 0 0 0 0 11 54 1 0 0 0 0 13 35 1 0 0 0 0 13 57 1 0 0 0 0 14 33 2 0 0 0 0 15 58 1 0 0 0 0 16 35 2 0 0 0 0 17 59 1 0 0 0 0 20 37 2 0 0 0 0 21 26 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 33 1 0 0 0 0 22 37 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 28 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 42 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 29 43 1 0 0 0 0 30 32 1 0 0 0 0 30 44 1 0 0 0 0 31 47 1 0 0 0 0 32 35 1 0 0 0 0 32 48 1 0 0 0 0 34 36 2 0 0 0 0 34 51 1 0 0 0 0 36 37 1 0 0 0 0 36 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15592259 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 48 112 52 123 100 72 75 2 93 21 68 84 54 124 11 92 6 27 104 70 62 42 38 131 71 90 69 80 60 4 129 94 58 83 32 73 91 39 114 74 76 23 117 56 34 125 116 18 36 105 118 26 47 79 50 102 97 130 88 109 53 121 22 101 110 37 95 106 51 78 103 33 43 49 99 64 25 126 12 111 120 19 113 82 46 98 61 31 57 8 87 127 107 28 86 16 65 41 128 85 14 44 81 89 17 24 77 115 59 67 10 66 3 96 7 45 35 108 119 15 55 29 63 30 5 122 9 40 13 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 48 1 1.51 10 -0.68 11 -0.68 12 -0.54 13 -0.65 14 -0.57 15 -0.77 16 -0.57 17 -0.77 18 -0.7 19 -0.7 2 1.51 20 -0.57 21 -0.47 22 -0.49 23 0.28 24 0.28 25 0.28 26 0.58 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.56 32 0.34 33 0.69 34 -0.04 35 0.66 36 -0.14 37 0.62 4 -0.56 49 0.4 5 -0.68 50 0.4 51 0.15 52 0.4 53 0.4 54 0.4 55 0.37 56 0.15 57 0.5 58 0.5 59 0.5 6 -0.68 7 -0.55 8 -0.55 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 25 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 22 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 acceptor 1 9 donor 3 13 16 35 anion 5 3 23 24 25 26 rings 6 21 22 33 34 36 37 rings 6 4 27 29 30 31 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 00EDEB4300000001 > <PUBCHEM_MMFF94_ENERGY> 49.4878 > <PUBCHEM_FEATURE_SELFOVERLAP> 127.019 > <PUBCHEM_SHAPE_FINGERPRINT> 11421498 54 17683260409801857626 11513181 2 17196275336828516351 12788726 201 18267026235750467127 13965767 371 17760344618466324138 14289585 56 17605843508490260486 150020 26 17261046424211345089 15264996 19 17323284683992657667 15297060 5 18201449029928312522 161222 10 18272940422596072589 19319366 153 17824278195879898915 20600515 1 17988352689796945560 20764821 26 17615123725482920867 23559900 14 17545340579080308857 3052486 1 18342451573484054466 3493558 16 13344638232590657912 35225 105 18130504132861757789 469060 322 17534309324351790098 50150288 127 16315914337815945421 6287921 2 17837494051121507811 6823239 73 17489592298404126488 > <PUBCHEM_SHAPE_MULTIPOLES> 653.53 8.02 5.36 3.35 1.33 4.48 -1.47 -3.27 1.18 3.01 0 -2.5 -1.31 -4.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 1344.05 > <PUBCHEM_SHAPE_VOLUME> 376.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0012304 (UDP-L-iduronate)
