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Showing structure for BMDB0000949 (Tetrahydrocortisol)
44725717 -OEChem-03232312463D 60 63 0 1 0 0 0 0 0999 V2000 -0.2700 2.7591 -0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -0.0615 -2.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 -2.2066 -1.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 -1.5489 0.9659 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9600 0.4561 1.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 0.5137 -0.0870 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3342 0.0798 1.1113 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0461 -0.4683 0.6693 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8194 0.4482 -0.3033 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6665 0.9910 0.3736 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3236 -0.1168 1.2637 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4637 1.4986 -1.0082 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8928 0.9355 -1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 -0.5190 -0.8475 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0367 -0.9361 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0162 -1.8382 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 -0.4933 2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -1.8567 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 1.2634 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7236 -1.3706 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 1.6584 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6234 2.3103 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 0.0152 -1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 -1.0329 -0.7259 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0874 -0.6994 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2683 0.2191 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 -0.3842 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 0.9709 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 -0.5960 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2571 0.2873 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0553 1.6813 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 0.1085 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 1.6960 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 -1.9124 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 -1.0966 2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -2.6493 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 -2.0117 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 0.3594 3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 -1.2950 3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -2.7277 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 -1.9616 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1674 2.0035 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5368 1.7196 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 -1.9178 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2485 -2.0786 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 2.2954 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 2.2834 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 1.3589 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 3.1780 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 2.4981 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 2.3017 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 0.2814 -2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 -0.4032 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 -0.6652 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 3.3422 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9493 -0.8000 -2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 -0.2645 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 1.1869 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2743 -2.8627 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7596 0.9636 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 55 1 0 0 0 0 2 14 1 0 0 0 0 2 56 1 0 0 0 0 3 24 1 0 0 0 0 3 59 1 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 5 60 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44725717 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 50 47 15 45 22 17 10 38 24 13 46 48 8 5 54 16 18 25 42 51 44 31 21 29 33 49 7 52 30 3 32 40 19 41 4 35 2 9 14 27 6 23 34 53 55 12 20 39 36 11 28 37 26 43 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 12 0.28 14 0.34 2 -0.68 24 0.28 25 0.45 26 0.34 3 -0.68 4 -0.57 5 -0.68 55 0.4 56 0.4 59 0.4 60 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 5 8 9 14 16 18 rings 6 10 11 19 20 23 24 rings 6 6 7 10 11 15 17 rings 6 6 7 8 9 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 02AA75D500000001 > <PUBCHEM_MMFF94_ENERGY> 92.806 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.216 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18334298665163697272 10759866 29 14261083021689521886 10863032 1 17773318924303464093 10930396 42 17753297016038293984 11089746 13 14273729685630683966 11578080 2 17560786720233007225 11796584 16 17775280582714386383 121448 382 17530966882418377771 12236239 1 16774081761007152256 12403260 363 18411698807417401440 12553582 1 17896623720357035468 12596599 1 17488478394008287959 12596602 18 17131835386906837418 12788726 201 17970901168506203613 128620 24 17489590047735319902 13224815 77 18261685799982860542 13544653 18 18408327665927149164 13583140 156 17749674086062819202 13631057 29 17346024679914030615 13675066 3 14418430892118958448 13782708 43 18270687446853119494 14289901 80 17917435267925911440 14341114 328 16343709832604055194 14787075 74 16988272183622249674 14856354 85 14836116715037404716 15238133 3 10809618173560381326 15375358 24 18113623356826535792 15788980 27 15213024851362772780 15880784 105 18202565038762920274 16752209 62 16950553351063119965 16945 1 18341625767179134624 17349148 13 18040156205961499916 17357779 13 18186526513850211493 17980427 23 18114755883815656476 19862831 5 17095243622511879243 200 152 18410572894704583107 20600515 1 17096100103320233548 20775438 99 17042296902735158367 21033648 29 14707209971559205949 22182313 1 17170403076807908777 23402539 116 17895192173471074876 23493267 7 14345800422405811153 23559900 14 17458913639620209258 2838139 119 13479398488655769847 3009799 131 17749378287016689903 3286 77 18341607118637052096 3380486 145 17830749999110291827 4325135 7 17275103959455670778 463206 1 18197776820491107839 5104073 3 18269838623285100314 5283173 99 17531235145653881268 6913067 236 18411973672586986950 7226269 152 17313101934697999900 9709674 26 18115317661364181778 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 9.98 2.1 1.84 5.56 0.44 0.26 -2.34 -1.22 -0.93 -0.14 -1.11 -0.32 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 1077.249 > <PUBCHEM_SHAPE_VOLUME> 277.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000949 (Tetrahydrocortisol)
