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Showing structure for BMDB0006766 (Estriol-16-Glucuronide)
122281 -OEChem-05081915223D 65 69 0 1 0 0 0 0 0999 V2000 -2.1465 0.1719 0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 3.1611 0.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2736 0.5716 -0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 -2.5851 1.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8343 -1.3407 -0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6373 -3.0809 1.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0830 -1.6386 -0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4159 0.9311 -1.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0954 2.3342 -0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9638 1.8272 0.1859 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1423 0.2956 0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5140 -0.1471 -0.2626 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4883 1.9218 0.6945 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6130 0.4876 0.6430 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1179 -0.2426 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 2.4652 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 0.7680 -0.0331 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4409 2.0272 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -1.6679 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 2.4407 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0061 0.0173 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 -2.0472 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 -1.2020 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1562 0.7345 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -0.4031 0.1541 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4681 -1.6402 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 -1.5852 0.9739 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4343 0.2834 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5905 -0.9015 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0328 -2.1748 0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3928 0.0620 -0.7296 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0526 -1.0839 0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3077 1.2401 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0765 -0.0227 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 0.1941 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 1.7814 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 0.0959 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -0.2543 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 -1.2628 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8165 2.1756 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 3.5591 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 1.1542 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7457 2.4959 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 2.4334 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -2.1605 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 -2.0441 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 2.2705 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 2.0402 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 3.5265 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 -1.9418 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 -3.1039 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 3.0954 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 1.6564 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 -0.7663 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5960 -2.5690 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 -1.2763 2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2991 0.8684 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 -2.7601 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0871 -0.2121 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5266 -0.7273 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0465 -3.2902 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4921 -0.7055 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0186 -3.8175 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6769 -1.9549 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0310 1.6920 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 13 1 0 0 0 0 2 52 1 0 0 0 0 3 25 1 0 0 0 0 3 31 1 0 0 0 0 4 27 1 0 0 0 0 4 61 1 0 0 0 0 5 29 1 0 0 0 0 5 62 1 0 0 0 0 6 30 1 0 0 0 0 6 63 1 0 0 0 0 7 32 1 0 0 0 0 7 64 1 0 0 0 0 8 33 1 0 0 0 0 8 65 1 0 0 0 0 9 33 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 24 28 2 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 30 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 122281 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 26 24 3 25 2 19 13 9 23 4 8 27 20 17 6 21 15 11 22 10 14 12 5 7 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.56 13 0.28 14 0.14 17 0.28 2 -0.68 21 -0.14 22 0.14 23 -0.14 24 -0.15 25 0.56 26 -0.15 27 0.28 28 -0.15 29 0.08 3 -0.56 30 0.28 31 0.34 32 0.28 33 0.66 4 -0.68 5 -0.53 52 0.4 53 0.15 55 0.15 57 0.15 6 -0.68 61 0.4 62 0.45 63 0.4 64 0.4 65 0.5 7 -0.68 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 8 9 33 anion 5 10 11 13 15 17 rings 6 10 11 12 14 16 18 rings 6 12 14 19 21 22 23 rings 6 21 23 24 26 28 29 rings 6 3 25 27 30 31 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 11 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0001DDA900000001 > <PUBCHEM_MMFF94_ENERGY> 107.3033 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.659 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18040993987669521397 10391435 84 18411973693961519168 10669705 162 18200881677374904311 10835480 77 18410851100821447577 10864689 126 18410015403734573782 11200772 48 17894633656240811051 11315181 36 18060421313837682417 11578080 2 14130493059554929188 11719270 70 18343299263154327318 11796584 16 18187080676158231170 11963148 33 18410569587976573366 12516196 113 18343582940931737456 12643181 29 18334573533874214123 12645989 146 18270114751528888487 12857493 111 18412260623410773136 13402501 40 18411421726287478866 13685833 64 18341615936199512706 13811026 1 18411133658065937634 14202776 33 15936679360213108717 14856354 85 15285648698790654193 150020 25 18411702071998591974 15131766 46 15623654060473602344 15183329 4 17385719201513004455 15351339 4 18188199915003795571 15361156 5 18409166640522833405 15419008 91 18264750186324990924 15510800 12 18130238085835264974 15849732 13 18201997733279709510 16087824 20 18265896848842448189 21033650 10 17240760649670400557 21267235 1 18202287983845192148 21279426 13 18408881850179321569 21315759 40 15123788470826096582 21623969 137 18060423508508370822 22393880 68 18260542351467751619 23559900 14 18410288138304624633 23576562 1 17386287705429093069 249057 3 18040998445212448397 25269216 80 16371017355558797003 3004659 81 18187080672026839256 335352 9 18409728448020215501 3383291 50 18262241135435085995 3633792 109 18201997690731319985 395649 100 18334298652046472314 4073 2 18261113001738183531 4144715 1 18115871978702610705 4340502 62 11959734876103373276 437815 12 18413105069762240353 59755656 215 18336543832999082230 6009941 240 18259985963939450103 > <PUBCHEM_SHAPE_MULTIPOLES> 626.3 22.42 3.01 1.06 1.21 0.36 -0.04 -9.84 -4.84 -1.95 0.41 -0.59 -0.01 2.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 1357.111 > <PUBCHEM_SHAPE_VOLUME> 339.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006766 (Estriol-16-Glucuronide)
