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Showing structure for BMDB0002430 ((3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid)
21252299 -OEChem-03232313113D 88 92 0 1 0 0 0 0 0999 V2000 -0.5046 1.0715 -2.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 -0.1176 -0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9448 0.4390 0.2837 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3074 -0.5938 -2.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6605 -1.8111 1.6749 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0150 -0.0859 0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3448 -2.6511 -2.4292 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8603 -3.1123 0.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7782 -1.6088 2.4658 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8876 0.6024 1.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 0.5906 -0.9620 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8360 1.6538 -0.5590 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7625 0.1382 0.2125 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9159 1.0570 0.5595 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1763 2.0918 1.0303 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6895 -0.8441 -0.5453 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0069 2.5665 -0.2085 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8538 -0.5167 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 0.4390 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 2.1659 -1.7626 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8691 0.9188 -2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -0.1066 -1.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 3.1043 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 1.4944 2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5778 1.2805 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 1.4868 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9432 -1.3012 0.1864 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4769 3.3253 1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 0.4148 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 0.9447 0.3679 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9971 -1.7978 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5862 -2.3756 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2677 -2.3452 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9093 0.3662 -0.6976 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3570 -0.5213 -1.8591 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0027 -1.2801 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7297 -1.9195 -1.3680 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2729 -0.8305 0.8440 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7321 -1.8284 -0.2150 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3883 -0.5042 1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 -0.2875 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 2.5206 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 0.2069 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 -1.7365 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 3.4074 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 -1.4301 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 -0.7979 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -0.1304 2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 1.2295 2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 2.7135 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 1.9401 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 0.8287 -3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0489 -0.8053 -2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9376 0.4586 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 3.3354 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 4.0571 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 1.1043 2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 2.3011 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3225 1.7088 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 0.9243 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9479 2.1076 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5851 1.9043 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 0.6427 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3975 -0.4658 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 3.8253 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 3.0525 2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 4.0757 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 -0.4736 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 0.0721 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5348 1.7498 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 1.4374 -3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3140 -1.0013 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5634 -2.5930 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4697 -2.7242 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9207 -2.0100 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1203 -3.2459 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0524 -3.2064 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9531 -2.6961 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7684 1.3771 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2242 -0.0654 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 -2.4892 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4295 -1.2013 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7197 -1.5551 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -1.1856 -3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1362 -1.1248 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1222 -2.1513 -2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5849 -3.0646 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5121 -1.4157 3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 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 13 1 0 0 0 0 11 21 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 25 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 17 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 27 1 0 0 0 0 16 44 1 0 0 0 0 17 23 1 0 0 0 0 17 26 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 22 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 30 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 31 1 0 0 0 0 27 32 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> 21252299 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 3 12 23 2 24 13 14 19 21 17 15 11 7 18 8 10 9 22 20 4 5 25 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.68 10 -0.57 2 -0.56 20 0.28 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 13 16 21 22 rings 6 11 12 13 14 18 19 rings 6 12 14 15 17 20 23 rings 6 15 17 24 26 29 30 rings 6 3 34 35 37 38 39 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 40 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 14 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 014448CB00000001 > <PUBCHEM_MMFF94_ENERGY> 132.5691 > <PUBCHEM_FEATURE_SELFOVERLAP> 111.966 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 13901913323376073427 10029044 110 10447667777510597771 10533779 47 17560257885679733103 11374522 79 18260827068654615226 12013929 112 18041266722482892959 12047536 79 14835582253654382461 12120059 9 18200013063257663142 12422481 6 15554177973297080292 13150687 139 12468635010792594625 13673619 4 18335699468810857493 13690498 29 17313372436497292293 13782708 43 18409167726975219078 13811026 1 18131631158245152391 14068700 675 18408325479604828768 14664723 55 11674878870771750463 14931854 50 15719382941592591613 150020 25 12901550157030491129 15183329 4 15936410005865981026 15320295 40 16733250276308762468 15357212 105 12102692347503006546 15392192 104 14045741555738695212 15510800 12 18412265030046406998 16994733 274 8502375503909375287 18393751 57 15626226788579617981 19301679 30 17918002645764151124 19377110 9 16773782685845455568 19958102 18 16515685507825715570 20105231 36 17168145681279643475 2026 5 18187920638813339994 21033648 29 10231748973332427596 21223535 225 13407340812707209590 21792961 116 15574708080513059633 22149856 69 16774082869293337450 23559900 14 17970064663954162089 24771293 8 11023838288497310179 25269216 80 18410583855609166852 2838139 119 13118279227302662060 3383291 50 18341894116953021443 3418910 222 11386357150779550391 4112364 45 13470399010997515603 4258327 124 11530482246969586073 439807 62 17967812764702101451 44880168 125 18336823221582290031 504579 68 15213013860509931059 5104073 3 16701175258625888000 513202 73 17846495911816399609 59682541 52 14851601068988193450 6081469 158 17967527978611560751 9962374 69 17916293021848268087 > <PUBCHEM_SHAPE_MULTIPOLES> 764.49 26.24 3.1 2.4 10.77 0.32 0.53 -27.58 -6.52 -0.66 0.07 -2.41 0.06 1.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 1612.581 > <PUBCHEM_SHAPE_VOLUME> 424.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002430 ((3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid)
