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Showing structure for BMDB0002596 (Deoxycholic acid 3-glucuronide)
53477755 -OEChem-03232313313D 88 92 0 1 0 0 0 0 0999 V2000 -2.2135 1.5929 -1.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 0.5691 0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6988 -0.5369 0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 2.4094 2.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6495 0.2321 -1.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6098 -0.4851 0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8413 3.4219 0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0986 2.0175 -1.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5544 -0.5565 -2.5014 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4003 -1.9918 -0.7373 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7074 -0.1065 -0.1635 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8438 -0.2779 1.1090 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7759 -1.3697 0.9647 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8352 -1.0052 -0.2295 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3200 -2.0616 -0.4126 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6821 0.9837 0.3562 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7857 0.3081 -1.3286 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0960 -2.2240 0.9380 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6415 -0.7096 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8722 -0.4005 2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 -1.5469 2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0265 0.5170 1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 -2.5471 2.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 -1.6475 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4831 -1.3898 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9164 1.2488 -0.4940 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9693 -0.9967 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 -3.4382 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1662 -0.4195 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -0.6276 0.1408 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0429 1.9473 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5404 2.0990 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4100 1.8482 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 0.2904 1.2188 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4991 1.5931 1.6096 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8794 0.4154 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 2.3316 0.3741 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1420 0.0676 -0.7357 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8557 1.3943 -0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0863 -0.9489 -1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 0.6642 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 -2.3238 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 -0.0510 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 1.9316 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 0.3690 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.0750 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0554 -1.6375 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -0.3054 -2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2234 -1.4326 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 -0.0848 3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 -0.5803 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -1.8988 3.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1269 1.3699 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9510 -0.0694 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 -3.5510 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 -2.5860 3.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -2.4809 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 -1.4852 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 -2.2567 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2431 -1.6734 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9896 -1.2562 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3201 0.3047 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 -1.2079 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 -0.1232 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -3.8178 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 -4.1927 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 -3.3938 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 0.4761 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 -0.2154 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6171 -1.4596 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 1.8217 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1720 1.5371 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7902 3.0063 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9567 2.9808 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4243 2.4565 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9720 1.5284 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1573 2.3917 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3840 2.3022 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 -0.2441 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 1.3772 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 2.7701 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3037 0.1592 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8337 1.2294 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 1.9044 3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9541 -0.6967 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5714 3.0661 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 2.1741 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1780 -1.2107 -2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 71 1 0 0 0 0 2 30 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 3 38 1 0 0 0 0 4 35 1 0 0 0 0 4 84 1 0 0 0 0 5 36 1 0 0 0 0 5 85 1 0 0 0 0 6 36 2 0 0 0 0 7 37 1 0 0 0 0 7 86 1 0 0 0 0 8 39 1 0 0 0 0 8 87 1 0 0 0 0 9 40 1 0 0 0 0 9 88 1 0 0 0 0 10 40 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 16 22 1 0 0 0 0 16 26 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 27 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 29 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 26 62 1 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 31 33 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 36 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 35 1 0 0 0 0 34 79 1 0 0 0 0 35 37 1 0 0 0 0 35 80 1 0 0 0 0 37 39 1 0 0 0 0 37 81 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477755 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 52 59 8 15 46 5 48 31 61 26 3 45 14 28 40 58 11 16 50 6 32 20 39 18 51 12 10 37 27 44 7 41 21 33 4 23 19 25 56 24 2 34 54 42 60 43 29 9 57 17 38 53 35 13 49 22 36 55 47 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.68 10 -0.57 17 0.28 2 -0.56 3 -0.56 30 0.28 33 0.06 34 0.56 35 0.28 36 0.66 37 0.28 38 0.34 39 0.28 4 -0.68 40 0.66 5 -0.65 6 -0.57 7 -0.68 71 0.4 8 -0.68 84 0.4 85 0.5 86 0.4 87 0.4 88 0.5 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 22 1 1 acceptor 1 1 donor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 5 6 36 anion 3 9 10 40 anion 5 11 12 16 20 22 rings 6 11 12 13 14 17 19 rings 6 13 14 15 18 21 23 rings 6 15 18 24 27 29 30 rings 6 3 34 35 37 38 39 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 40 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 13 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0330017B00000001 > <PUBCHEM_MMFF94_ENERGY> 131.0687 > <PUBCHEM_FEATURE_SELFOVERLAP> 111.97 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16225768493463421097 10076449 9 14189573027666420127 10533779 47 10665509566381972565 10930396 42 16226035722319084413 11828532 37 13542166338392526925 11991303 11 17561078154806276414 12522641 24 18114739318549152922 12664476 115 18040154003381807748 13150687 139 18272375260819254071 13685833 64 8502651515023066225 13811026 1 18273212001804356146 14150023 79 18337108964707213075 14931854 50 15554447371231468617 150020 25 18201718466691823723 15183329 4 15267347327498441268 15392192 104 16008757900289593826 15461852 350 18113905970592546411 15510800 12 10303815393285990864 15840311 113 18040158414070582492 18335252 114 17989486307902144824 18393751 57 17458337542318305611 19301679 30 11170183242444817526 19377110 9 13695863779817297466 19841028 212 8718835297007849532 20105231 36 13768198352175303560 2026 5 12319468649251099196 21033648 29 18260260885101769104 21223535 225 17702960110380833216 21792961 116 16487259841986889167 22149856 69 12829204473613112500 22224240 67 17676487237875294683 24771293 8 17749392521498710373 2838139 119 17918000442688320608 4066623 53 16271923801343720056 4258327 124 18343300392719683055 439807 62 12031789171210655281 59682541 52 17346884434135823062 6126387 218 11891330946725182109 6691757 9 16732995219733958241 9689198 14 18410295817304839649 > <PUBCHEM_SHAPE_MULTIPOLES> 764.49 26.11 2.91 2.11 10.31 0.15 -0.41 17.96 7.55 -2.61 -0.34 -1.14 -0.16 2.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 1612.965 > <PUBCHEM_SHAPE_VOLUME> 423.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002596 (Deoxycholic acid 3-glucuronide)
