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Showing structure for BMDB0010322 (17-alpha-estradiol-3-glucuronide)
66651 -OEChem-03232316573D 64 68 0 1 0 0 0 0 0999 V2000 6.1016 2.2879 -1.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5128 -1.9754 0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 0.3239 0.2764 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1780 -2.3533 -0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9641 -0.2080 0.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8308 2.3832 -0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 3.7631 0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1172 2.5060 1.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 1.2316 -0.4952 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7893 0.3680 0.7694 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9062 -1.1673 0.5328 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1209 -1.6510 -0.7105 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5785 1.2542 -0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3918 0.6510 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8716 0.8665 1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 -0.8504 -1.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0320 1.3860 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 -2.0020 1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 2.6552 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -1.7062 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 -1.8203 2.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -1.8186 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 -1.7398 -1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.8962 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 -1.8257 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -1.8973 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 -0.8978 -0.3263 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7685 -1.1923 0.0264 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6756 -0.0186 -0.3443 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1118 1.3062 0.1704 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6377 1.4421 -0.1899 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0151 2.5950 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 0.5970 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9657 -1.4047 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4108 -2.6967 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9732 0.3109 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7809 1.1640 -2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 0.8525 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 0.1025 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 1.6900 2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -1.1833 -2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -1.0568 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 2.4231 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9409 0.7986 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 -1.7695 2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -3.0622 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 3.2714 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 2.6165 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 3.1803 0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 -0.8769 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 -2.6272 2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 2.1404 -2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 -1.7104 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -1.9595 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3289 -1.8563 -2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2037 -0.8346 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 -1.4238 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8314 0.0125 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2620 1.3791 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 1.5779 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 -3.0757 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5114 0.5574 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7059 2.3307 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 4.5331 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 52 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 28 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 32 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 20 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 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 27 28 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 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66651 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 497 395 77 49 481 566 176 441 323 6 597 90 590 139 595 130 199 501 245 561 36 46 155 460 113 474 37 227 560 93 172 38 71 581 208 292 19 112 528 530 306 31 2 95 171 86 82 334 120 373 51 14 21 604 629 437 80 452 269 480 336 70 151 377 65 307 617 73 531 519 7 29 359 238 385 544 468 407 127 241 408 103 15 551 143 106 266 142 76 290 206 257 123 121 81 41 44 353 304 23 368 97 300 325 402 18 210 387 216 207 414 16 47 110 22 203 282 383 541 567 363 26 4 260 64 111 243 134 267 3 12 114 591 205 484 333 135 295 59 405 5 42 145 34 574 297 182 116 362 347 122 25 219 605 338 57 137 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.68 12 0.14 13 0.28 2 -0.36 20 -0.14 21 0.14 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.56 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.34 32 0.66 4 -0.68 5 -0.68 52 0.4 53 0.15 54 0.15 55 0.15 6 -0.68 61 0.4 62 0.4 63 0.4 64 0.5 7 -0.65 8 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 1 donor 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 3 7 8 32 anion 5 9 10 13 15 17 rings 6 11 12 18 20 21 22 rings 6 20 22 23 24 25 26 rings 6 3 27 28 29 30 31 rings 6 9 10 11 12 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 0001045B00000001 > <PUBCHEM_MMFF94_ENERGY> 106.5509 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.724 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18201721730075658683 10670039 82 18342182176314310060 12596602 18 17894628158566588403 13402501 40 18131630122905307288 13726171 33 18201445739962622537 14251764 38 18410859832410598696 14394314 77 18410579461979715089 14705955 166 14418671676322313454 14739800 52 18409718578417393738 14849402 71 17968095296963395018 15001296 14 18409730668645349537 15238133 3 18260550069782159412 15274700 259 18043227083006738765 15575132 122 18412825764197383173 15961568 22 18411702101457019933 15968369 153 17914610807085229017 20511986 3 17968366854670507319 21302155 148 18412823556373241873 22122407 14 18188213220717272704 23559900 14 17985268465381832695 245318 6 17605009180627555332 2838139 119 18270954747814591652 341906 21 18410856538175756079 34797466 226 17918280848482093975 3680242 22 18335422305458793553 38570 142 17896055350930106606 392239 28 17969517072360719347 4144715 1 18336553724404535754 44249763 50 17703213135182626462 44802255 64 17700710712154850286 46194498 28 17560531598811361574 469060 322 17313100877909030317 5104073 3 17821730511980873955 513532 50 18271248232005418694 5776283 40 18053671558100912880 5895379 119 18129102221682987912 6608658 132 18270949254630743287 7808743 9 18343014536206819994 960060 61 13398632774998949970 9981440 41 18334580148551501667 > <PUBCHEM_SHAPE_MULTIPOLES> 611.59 15.6 3.53 1.6 10.56 1.94 -0.03 8.65 0.34 1.41 -0.26 -2.27 -0.47 -1.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 1326.464 > <PUBCHEM_SHAPE_VOLUME> 329.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0010322 (17-alpha-estradiol-3-glucuronide)
