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Showing structure for BMDB0063732 (Boldenone 17-glucuronide)
71314191 -OEChem-12282220363D 67 71 0 1 0 0 0 0 0999 V2000 2.1772 -0.9323 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 0.5901 0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 -3.0609 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9277 0.5954 2.2135 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 -2.2763 -0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1889 0.1614 1.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2979 2.7080 1.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 2.9854 -0.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 -0.5677 -0.6498 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0574 0.7568 -0.5861 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5349 0.5850 -0.9514 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1908 -0.4158 0.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1340 -0.0422 -0.3042 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8723 -1.5253 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 1.7199 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 -1.7400 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7298 -0.6121 -0.2103 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2468 1.2734 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2735 1.9317 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2644 -1.2503 -2.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7612 1.7582 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3751 0.7767 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0046 -1.3561 -1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3561 -1.4621 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3963 1.1584 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 -0.7427 0.1697 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3718 -1.0865 1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9778 0.2486 1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3942 -1.7463 -0.2735 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7124 -1.5181 0.4667 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9519 0.8474 0.8338 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1210 -0.0452 0.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2563 2.2836 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0304 1.1290 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 0.1769 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1054 0.0507 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 0.1852 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 -1.1229 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3544 -2.4917 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 1.6389 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 2.7624 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 -2.3359 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 -2.3503 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8176 1.1533 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 2.0386 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 2.5984 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 2.4284 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 -0.6240 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 -1.5021 -2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 -2.1867 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9084 1.4075 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 2.7387 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6588 -2.3956 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0797 -1.3873 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 -0.8840 -2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9726 -2.4702 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8228 2.1540 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0444 -0.9265 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7814 -1.7524 2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 -1.6902 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6503 -1.8813 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 0.7547 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4948 0.2141 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 -3.1300 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8140 -1.9908 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 1.0659 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5151 3.6493 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 2 31 1 0 0 0 0 3 29 1 0 0 0 0 3 64 1 0 0 0 0 4 28 2 0 0 0 0 5 30 1 0 0 0 0 5 65 1 0 0 0 0 6 32 1 0 0 0 0 6 66 1 0 0 0 0 7 33 1 0 0 0 0 7 67 1 0 0 0 0 8 33 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 20 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 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 25 2 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 26 29 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71314191 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 12 8 14 2 22 3 25 21 6 11 15 4 7 23 5 19 24 10 18 13 9 20 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.56 13 0.28 17 0.28 2 -0.56 21 0.14 22 -0.28 24 -0.29 25 -0.14 26 0.56 27 -0.14 28 0.54 29 0.28 3 -0.68 30 0.28 31 0.34 32 0.28 33 0.66 4 -0.57 5 -0.68 56 0.15 57 0.15 59 0.15 6 -0.68 64 0.4 65 0.4 66 0.4 67 0.5 7 -0.65 8 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 7 8 33 anion 5 9 10 13 15 18 rings 6 11 12 17 19 21 22 rings 6 17 22 24 25 27 28 rings 6 2 26 29 30 31 32 rings 6 9 10 11 12 14 16 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> 3 > <PUBCHEM_CONFORMER_ID> 04402B0F00000001 > <PUBCHEM_MMFF94_ENERGY> 101.5209 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.513 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18261111897942313057 10319926 262 17894915122632653445 11456790 92 18340199684103856122 11475781 23 12967127207616287496 12236239 1 17989201564360298366 12422481 6 18411696586692326701 12596602 18 18341615936199682131 13533116 47 18412262831486926540 13668630 136 13840260365154173858 13782708 43 15574719140248577049 13811026 1 18187079560110117189 14068700 675 14851612081352970991 14341114 176 18409449189183429740 14849402 71 18264495151013967333 15183329 4 18411411800132202306 15348495 7 18335422404095328739 1577012 14 17703790353212505820 16110190 28 18411139160483559447 17844677 252 18412544280235164124 17980427 23 18272089452668525653 1813 80 16298383569840077588 18608769 82 18114183012893858782 20105231 36 18341619183765248166 21033648 29 18059843000237760362 21130935 74 18412547634573486955 21267235 1 17967822612872187638 21637258 2 14273734079703883549 21792934 111 18186804665303424653 22122407 14 17346323746907617352 23081809 10 17704065222476534183 23522609 53 17845386594551557281 23559900 14 18337382752403743542 23576562 1 13613654381344155249 24771293 8 18339075016610429900 2747138 104 17749117690229660545 2838139 119 16988556892730531025 3178227 256 18341611487362967442 3383291 50 17458068196561445411 3663271 9 18202283641016402387 394071 54 18342460322554306990 397830 11 18187645833914876173 4073 2 18186240632348182378 4093350 32 17632583743068215526 4144715 1 18334581221965965593 4340502 62 18261111881020874346 504843 32 17418087763252732815 5104073 3 18261951838873639449 > <PUBCHEM_SHAPE_MULTIPOLES> 632.17 21.09 2.62 1.51 4.39 0.43 0.1 0.99 11.57 3.37 -0.12 -1.94 0.12 1.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 1364.22 > <PUBCHEM_SHAPE_VOLUME> 342 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063732 (Boldenone 17-glucuronide)
