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Showing structure for BMDB0006278 (5a-Dihydrotestosterone sulfate)
18665256 -OEChem-03232314353D 55 58 0 1 0 0 0 0 0999 V2000 5.5948 0.5629 -0.4270 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1493 0.4590 0.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6910 0.4995 -1.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5745 1.2196 0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 -0.7883 -0.6773 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 1.5081 -1.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 -0.9913 0.2774 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2484 0.3625 -0.1388 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8591 -1.0052 -0.2308 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7035 0.1472 0.3468 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7585 0.4400 0.3033 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4917 -0.8015 -0.3022 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3914 1.5851 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 1.4708 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 -2.1870 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 -0.1944 -0.2919 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7234 -2.2389 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8549 -2.1279 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1643 -1.7265 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4333 1.7082 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 0.1526 1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8806 0.4932 1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9977 -0.8057 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9433 1.7701 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6204 0.4879 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 -1.0767 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 0.3795 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 -0.8854 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 -0.7385 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 1.7337 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 2.4971 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 1.5473 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 2.3232 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -3.1245 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 -2.2203 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 0.0754 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4989 -3.0455 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 -2.6334 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3789 -2.9641 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 -2.2759 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 -2.0293 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 -2.1551 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 1.7416 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 2.6177 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 -0.7525 2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 1.0038 2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 0.2343 2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 -0.3393 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 1.4193 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 0.4633 2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 -0.9401 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4711 -1.6305 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3598 2.5966 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 1.9563 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5080 1.3616 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 16 1 0 0 0 0 3 25 2 0 0 0 0 4 55 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18665256 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 5 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 1.67 16 0.28 2 -0.46 23 0.06 24 0.06 25 0.45 3 -0.57 4 -0.68 5 -0.65 55 0.5 6 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 1 4 5 6 anion 5 9 10 16 17 19 rings 6 11 12 20 23 24 25 rings 6 7 8 11 12 15 18 rings 6 7 8 9 10 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 011CCF2800000001 > <PUBCHEM_MMFF94_ENERGY> 76.2631 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.822 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18261108617167534976 10366900 7 17489586753564073499 10411042 1 17761775474369380283 10906281 52 18337408074892519747 11315181 36 17846501456191482352 12011746 2 18272650147299560839 12236239 1 17749106712061032530 12403259 415 18202273706925897513 12516196 113 18201999932313988168 12616971 3 11602831210876796171 12788726 201 17845937299505362041 12838862 33 18338496600410969829 13533116 47 17845931823633256871 13631057 29 18270679900163017703 14528608 73 18412265043036491996 14790565 3 18409172116690576900 15048467 5 18040997353794642654 15183329 4 18341336613312640654 15196674 1 18411418367432889327 15238133 3 14923946704512196127 15788980 27 18187088351697201378 1601671 61 18409728465416303788 18335252 98 18335144211476302675 18608769 82 18337676420951291955 18681886 176 18341606074638271961 200 152 17703784804768607723 20681677 155 18261109685960159971 21150785 3 14548734041265923816 21267235 1 18412268372063544003 221357 26 17418091009714770561 23402539 116 18260265270110325774 23559900 14 18201429341824711801 296302 2 18040435469246357051 300161 21 18335416867914132338 3004659 81 18337674118859221094 335352 9 18411136948058398548 34797466 226 16630248090958153448 34934 24 18408319977793485450 350125 39 18340773731946762379 3545911 37 18413388739625059643 3633792 109 18342453712963752325 4073 2 18041285452128434210 4325135 7 18260548922730537780 4340502 62 16298390140823529129 465052 167 9151177554426434752 474 4 17386015017570256532 484989 97 18196645419132059687 5104073 3 18336268942154814531 542803 24 17603866701962053573 59755656 215 18412261726989319694 59755656 520 16950563294118347066 6328613 192 18408606976040252996 > <PUBCHEM_SHAPE_MULTIPOLES> 488.99 14.2 2.12 1.09 6.62 0.65 -0.37 -4.73 3.76 -0.3 0.17 0.18 -0.25 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1024.358 > <PUBCHEM_SHAPE_VOLUME> 279.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006278 (5a-Dihydrotestosterone sulfate)
