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Showing structure for BMDB0109612 (Quercetin-4'-glucuronide)
25165313 -OEChem-09042101553D 52 55 0 1 0 0 0 0 0999 V2000 -3.8665 0.1491 0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 -1.8447 -0.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6136 -1.1745 -0.8587 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1241 1.6569 -0.4491 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4413 -2.1760 0.5809 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4595 3.1863 1.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9027 1.9210 2.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3663 -0.9609 0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3385 -2.1250 1.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 2.3000 -0.7255 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5278 2.8974 -0.5947 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0246 2.2082 -0.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8457 -2.3733 0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3347 -0.5581 -0.9797 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2505 0.6197 -0.0056 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2309 -1.5781 -0.7020 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8260 1.1700 0.0436 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8725 -0.8774 -0.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6567 2.1028 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 -1.3909 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -1.5316 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 -0.7840 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -0.4584 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 -1.0655 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 -0.3177 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 0.0351 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1560 0.6731 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 1.3275 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6944 -0.6259 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 1.7371 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5220 0.9560 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 -1.6521 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9622 -1.3737 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4234 -0.0722 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2552 -0.1873 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5986 0.3071 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2538 -2.3944 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5464 1.7061 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 -0.4282 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6373 -1.9226 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1407 2.3456 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2445 -1.5128 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 -0.6831 -2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 3.8108 1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0949 -1.1745 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 0.1417 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 -2.1351 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2405 -2.6667 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 0.1466 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 3.1445 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3113 2.8365 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7452 -2.0038 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 40 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 16 1 0 0 0 0 5 42 1 0 0 0 0 6 19 1 0 0 0 0 6 44 1 0 0 0 0 7 19 2 0 0 0 0 8 26 1 0 0 0 0 8 29 1 0 0 0 0 9 21 1 0 0 0 0 9 47 1 0 0 0 0 10 28 1 0 0 0 0 10 50 1 0 0 0 0 11 30 2 0 0 0 0 12 31 1 0 0 0 0 12 51 1 0 0 0 0 13 33 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 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 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 30 1 0 0 0 0 29 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 48 1 0 0 0 0 33 34 2 0 0 0 0 34 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25165313 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 76 87 15 104 8 52 75 33 84 43 108 45 9 29 46 20 92 73 90 22 97 44 56 51 55 62 50 11 106 80 86 42 64 54 81 107 102 103 47 3 78 65 4 58 13 16 94 39 2 26 40 60 101 72 17 7 30 105 25 69 79 59 95 63 31 21 41 88 68 85 23 61 5 6 98 91 83 71 77 109 53 100 96 34 93 89 67 49 99 37 74 27 28 110 32 14 18 66 82 10 57 48 36 19 38 12 24 35 70 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 47 1 -0.56 10 -0.53 11 -0.57 12 -0.53 13 -0.53 14 0.28 15 0.28 16 0.28 17 0.34 18 0.56 19 0.66 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.03 24 -0.15 25 -0.15 26 0.05 27 0.09 28 0.09 29 0.08 3 -0.68 30 0.47 31 0.08 32 -0.15 33 0.08 34 -0.15 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.5 45 0.15 46 0.15 47 0.45 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 52 0.45 6 -0.65 7 -0.57 8 -0.16 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 21 1 1 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 6 7 19 anion 6 1 14 15 16 17 18 rings 6 20 21 22 23 24 25 rings 6 27 29 31 32 33 34 rings 6 8 26 27 28 29 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 156 > <PUBCHEM_CONFORMER_ID> 017FFE0100000001 > <PUBCHEM_MMFF94_ENERGY> 106.6968 > <PUBCHEM_FEATURE_SELFOVERLAP> 106.751 > <PUBCHEM_SHAPE_FINGERPRINT> 100830 39 18412825755249005693 10580692 12 18410291432465406238 10595046 47 18342455954620078855 10670039 82 18272081683204425449 10906281 52 18261407654381511382 11315181 36 18334012818126648039 11456790 92 18259979367317765368 11524674 6 14923943466544354115 11672396 43 17968387857108778635 11719270 70 17847061078210427190 11991303 11 16128086870686329036 12107183 9 18338797819283651450 12107698 1 18131348657140789173 12236239 1 18343300379718775374 13167372 99 18413389830673392356 13692115 27 15910778379419704703 13914758 101 18272371953857472218 14251764 18 18410292523386748798 14347424 109 18410849967972883200 14849402 71 18335705004744452188 14856354 85 17845933043741521479 15064981 113 17918275324895708621 15183329 4 18342462538704366004 15276724 80 18259982682985740236 15352257 5 11097854094635782296 15361156 5 17531253923984161102 15419008 145 18338226056347736224 15461852 350 17203321234829594533 15604295 49 17845365726123436360 1577012 14 18341619208753894424 16993438 75 17751914723310367565 19611394 137 18116725204416293411 21130935 74 18335699468890271314 21315763 28 18411979173976220471 22122407 14 18269002040939246824 23522609 53 18115613503296973532 23559900 14 18188766287913846802 23569917 315 18040441022967301219 23569943 247 17459734939977558770 249057 25 18410864290839820901 2838139 119 18201998833103060181 335352 9 18261111881548499078 397830 11 13985242058122962724 4073 2 17823137994465404226 4144715 1 18410586101291779074 4197921 191 18410015472200589876 4339292 15 16629666484305388959 4408954 64 13265540255606113209 44555599 121 18410578396626663852 5104073 3 17968373567741197720 59755656 520 17967527999939087371 6299153 45 18339081493151521696 6328613 192 18409731785521202964 99344 41 18342174414839018030 > <PUBCHEM_SHAPE_MULTIPOLES> 623.4 23.1 2.79 1.2 5.54 1.37 0.26 1.79 0.82 -0.46 0.63 -1.22 0.03 -2.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1379.838 > <PUBCHEM_SHAPE_VOLUME> 328.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109612 (Quercetin-4'-glucuronide)
