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Showing structure for BMDB0096233 (alpha-CEHC glucuronide)
134819285 -OEChem-12262200113D 62 64 0 1 0 0 0 0 0999 V2000 -3.3275 0.9902 0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 2.0010 -0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -0.3201 -0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 2.2640 -0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 -0.0438 0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 -2.5113 -0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 -3.7808 -0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -2.5125 0.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 -3.8881 0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 -3.1372 -1.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 0.9534 -0.1703 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9897 2.0574 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 1.9541 -1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 1.7344 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 -0.4531 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 1.2652 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 1.0881 -0.0156 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0993 -0.1146 -0.3755 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7977 0.9085 -0.5287 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6479 1.2021 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 1.9701 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 -1.4310 -0.0106 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6904 1.7643 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 1.0693 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 -1.4513 -0.5219 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2582 1.3174 1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5246 -1.5367 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 2.4533 -2.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5572 0.5985 2.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 1.1088 2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -2.6057 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 -2.9139 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 3.0383 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7168 2.0276 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 2.8835 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 1.1277 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 -0.5134 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2883 -0.6628 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 1.2531 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3683 -0.0960 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 0.9288 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8150 0.5954 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4604 1.0268 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 2.2402 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 -1.5840 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 -1.5081 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7598 -1.5266 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5103 -1.4142 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2326 3.3925 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 2.6692 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 1.7027 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 -0.1897 3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5733 1.4351 3.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 0.1588 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 0.0440 2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 1.6438 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 1.4943 3.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 2.1400 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1236 -0.0371 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 -2.3929 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 -4.5520 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8274 -4.7783 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 58 1 0 0 0 0 5 18 1 0 0 0 0 5 59 1 0 0 0 0 6 22 1 0 0 0 0 6 60 1 0 0 0 0 7 31 1 0 0 0 0 7 61 1 0 0 0 0 8 31 2 0 0 0 0 9 32 1 0 0 0 0 9 62 1 0 0 0 0 10 32 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 27 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 31 1 0 0 0 0 25 46 1 0 0 0 0 26 30 1 0 0 0 0 27 32 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 134819285 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 58 24 13 35 31 36 45 63 12 53 72 52 29 60 57 68 66 3 30 44 56 43 22 26 41 25 23 49 4 27 6 55 5 61 11 69 21 67 46 48 62 7 70 9 40 54 8 17 19 65 14 34 51 37 47 39 28 71 50 59 15 42 2 16 10 33 38 64 32 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.36 10 -0.57 11 0.28 13 0.14 14 -0.14 16 0.08 17 0.28 18 0.28 19 0.56 2 -0.36 21 -0.14 22 0.28 23 0.08 24 -0.14 25 0.34 26 -0.14 27 0.06 28 0.14 29 0.14 3 -0.56 30 0.14 31 0.66 32 0.66 4 -0.68 5 -0.68 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.5 62 0.5 7 -0.65 8 -0.57 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 31 anion 3 9 10 32 anion 6 1 11 12 13 14 16 rings 6 14 16 21 23 24 26 rings 6 3 17 18 19 22 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 5 > <PUBCHEM_CONFORMER_ID> 08092DD500000001 > <PUBCHEM_MMFF94_ENERGY> 104.0264 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.576 > <PUBCHEM_SHAPE_FINGERPRINT> 11135609 12 18115599282844430667 11578080 2 17270005357046568720 117089 54 17829620801002024843 11796584 16 18131358500936864981 11828532 37 16085612866151634843 12236239 1 17560802070535689104 12596602 18 17489864925869331768 12633257 1 16199035105501140511 13103583 49 17058949916785573955 13383661 66 17770813347926894894 13583140 156 17703780479547325585 1361 2 18044379554979273508 13631057 29 18272086153732611095 13911987 19 18264511597287665372 14251751 18 18341614853867740967 14950920 106 16628844100677758227 15163728 17 12108327237014875113 15238133 3 10231486249956084784 15361156 5 17822871813107715932 15484559 13 14286070264981065405 16114785 44 14392492665300859033 19141452 34 18408889503990826373 19315092 285 16985182676793417279 20028762 73 18200875055390532374 20764821 26 17615131413781037159 20775530 9 18340476872624667699 22393880 68 18261105240674094618 23559900 14 18341039779290851713 2838139 119 7925912564850562146 437795 51 17345188016533303552 439807 62 18338237180334287499 46194498 28 17894919524610486141 463206 1 18335426763798292267 469060 322 18259988184305725582 484989 97 18341618144482972994 6431902 208 18338232790555918903 66674814 147 18115301323002970619 7970288 3 17762056945388415671 > <PUBCHEM_SHAPE_MULTIPOLES> 599.85 12.36 4.03 1.83 3.02 4.53 -1.02 5.94 2.15 -1.8 1.25 -0.96 -0.99 0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 1278.701 > <PUBCHEM_SHAPE_VOLUME> 331.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096233 (alpha-CEHC glucuronide)
