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Showing structure for BMDB0010333 (Estriol-17-glucuronide)
5281904 -OEChem-12242201123D 65 69 0 1 0 0 0 0 0999 V2000 1.9424 0.5161 0.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 -2.3628 -0.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 -0.5257 0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 2.9955 -0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 3.0609 0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0135 0.6271 0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1786 0.7424 -0.9643 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5994 -2.2868 -1.0718 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7784 -2.2849 1.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 0.2087 0.4369 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2567 -1.0083 -0.1287 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7555 -0.9388 0.1651 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9373 -0.1940 0.0326 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3402 0.3358 -0.5163 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4500 -2.2058 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 1.4680 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 -1.7007 0.3643 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5536 1.6078 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 -2.1664 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 0.3856 1.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8525 0.4192 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9687 -2.1020 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 -0.7472 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 0.6008 -0.0177 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5397 1.6363 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0057 -0.6604 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 1.8952 0.3776 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9284 1.7068 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 1.9961 -0.2847 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6614 0.5598 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 -0.5087 -0.4706 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0385 0.7055 -0.1075 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8673 -1.7751 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 -1.0117 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 -0.8818 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 -0.0379 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 0.2270 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -2.4656 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 -3.0888 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 1.4320 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 2.3649 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -1.8966 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 1.8738 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 2.4613 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 -3.0936 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4603 -2.2106 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 0.5336 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -0.4745 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0273 1.2638 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0251 -2.3603 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 -2.8589 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 -2.2488 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 0.6374 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0104 2.5552 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5847 -1.5567 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 1.9587 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4235 2.6669 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 2.2432 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9665 -0.5614 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 0.6422 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 3.8087 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 3.8903 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2970 1.5491 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7123 -0.0498 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0524 -3.1185 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 52 1 0 0 0 0 3 24 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 25 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 27 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 30 2 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 32 1 0 0 0 0 29 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> 5281904 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 15 21 12 17 1 5 24 22 19 11 9 10 4 3 7 16 20 8 14 13 23 6 18 > <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 0.56 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 0.28 3 -0.56 30 0.08 31 0.34 32 0.28 33 0.66 4 -0.68 5 -0.68 52 0.4 54 0.15 55 0.15 57 0.15 6 -0.53 61 0.4 62 0.4 63 0.45 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 acceptor 1 5 donor 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 25 26 28 30 rings 6 3 24 27 29 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> 0050987000000002 > <PUBCHEM_MMFF94_ENERGY> 108.1062 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.648 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18113618989572789817 10050765 1 18265894833726904090 10299344 5 18201719553239317917 10411042 1 17906170656132859946 11135609 187 18269274737250633536 11524674 6 16988559113550487319 11719270 70 18060699464088460118 12166972 35 18259988167015366036 12236239 1 18113616781073486507 13533116 47 18273495693770084136 13782708 43 17702657912561595151 14117953 113 18130229260200036142 14294032 229 16843629096768731697 14790565 3 18264771128996339781 14856354 85 16702300166427232693 14933364 13 18408041818874249725 15183329 4 18272093790015534920 15276724 80 18336261241911312181 1577012 14 18412258471420102511 15840311 113 18333733537746428741 18335252 114 18411409610121407589 19053607 189 17978784942119644992 19611394 137 17968672639499581193 21033648 29 18266448987824459568 21057603 40 16988292988776584022 21267235 1 18411140203754540659 21279426 13 18410291406389309598 21781055 127 17131278957357629307 221357 26 18410575076796227148 23559900 14 18341888627641308896 23569943 247 17314779694736701978 249057 3 18410854343452762110 255183 451 17771352972466982094 27425 322 17168716348708675850 2747138 104 17458071469426912953 3004659 81 18409730652029339674 335352 9 18411138030337539471 350125 39 18409728443550927732 3633792 109 18343306976936202872 4073 2 18041845146211490234 4098825 35 18409728461263891243 4144715 1 17897455114451207243 4325135 7 18186801387873826821 44317340 157 18272646887641409892 4625314 4 18408318913801762293 5265222 85 18341893039184807223 59755656 215 18338237067984526047 59755656 520 17240482507709728955 6086070 43 17131547353626017579 6328613 192 18341895195527012649 9831232 110 18200883889885118086 99344 41 18410570730099166136 > <PUBCHEM_SHAPE_MULTIPOLES> 626.3 22.13 2.84 0.88 7.47 0.09 -0.22 3.87 3.24 -3.02 0.09 -0.41 -0.06 0.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 1356.991 > <PUBCHEM_SHAPE_VOLUME> 339.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0010333 (Estriol-17-glucuronide)
