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Showing structure for LMDB01013 (9-Fluoro-16a,17-(isopropylidenedioxy)corticosterone)
228786 -OEChem-10111911303D 64 68 0 1 0 0 0 0 0999 V2000 -1.4958 -0.4377 -1.1528 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 -0.5494 -1.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -2.1991 0.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 2.7809 0.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 0.8938 0.9933 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1394 2.6373 -1.1257 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6808 -0.8490 -1.4376 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 0.6609 0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6101 -0.6365 0.6993 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8533 -0.3914 1.0988 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8078 0.0484 0.1567 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5630 0.3998 -0.0460 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5139 -1.4577 1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 -1.1147 1.1439 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7434 1.4178 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 1.6677 -0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1089 0.6142 0.2194 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5658 -1.7323 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 1.5552 1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7448 -0.7373 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0455 -1.5443 1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 1.0364 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 -1.8372 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7570 1.1834 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 1.5743 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2720 1.0591 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8805 -1.2032 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 2.2057 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 -1.7980 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 -2.8692 -1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6775 -0.3777 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 -1.1922 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 0.1852 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3762 -1.1459 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 -2.5292 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -0.9166 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 0.8423 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 2.3828 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 1.9816 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 -2.2550 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 -2.3855 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 1.7898 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 1.0896 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 2.5144 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1608 -1.0354 2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5076 -2.5320 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3637 0.6522 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 2.2382 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4648 1.5046 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 1.3613 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 2.6200 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 3.5413 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6424 1.3936 -2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7471 1.6711 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2934 -2.1691 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 3.0405 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 1.9277 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 -2.7754 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 -1.4832 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -1.0860 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -3.8706 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 -2.9260 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 -2.6090 -2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5549 1.9148 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 16 1 0 0 0 0 4 52 1 0 0 0 0 5 22 2 0 0 0 0 6 28 1 0 0 0 0 6 64 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 27 2 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 31 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 228786 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.34 11 0.34 12 0.34 14 0.28 16 0.28 17 0.14 2 -0.56 20 -0.28 21 0.14 22 0.45 23 0.56 26 0.06 27 -0.14 28 0.34 3 -0.56 31 0.49 4 -0.68 5 -0.57 52 0.4 55 0.15 6 -0.68 64 0.4 7 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 3 23 29 30 hydrophobe 5 2 3 11 14 23 rings 5 8 9 11 13 14 rings 6 10 12 17 18 20 21 rings 6 17 20 24 26 27 31 rings 6 8 9 10 12 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 15 > <PUBCHEM_CONFORMER_ID> 00037DB200000001 > <PUBCHEM_MMFF94_ENERGY> 107.2446 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.806 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17967254195504266481 11578080 2 16733526257489565412 11595378 159 14189294815989408299 12107698 1 18338233757076138398 12236239 1 18342453730343789241 12553582 1 17968388852960383977 12596602 18 15626218000881980506 12788726 201 18119529834528326185 13150687 139 18200324354978913924 13224815 77 18260551112520176553 13533116 47 17989485225855118655 13583140 156 15553587497108839739 13911987 19 18056211399748111016 14790565 3 17899692359264908325 15081414 286 18335715978048003929 15238133 3 14345786137323076623 15788980 27 15984817095783833091 16752209 62 17823411605019067233 17349148 13 18343303644020365031 18608769 82 17749673025876057251 200 152 18272643568068968433 20645477 70 18343300345000458006 20691752 17 17604437297078912640 20715895 44 17603857923181126973 21033650 10 17459191776827270797 21285901 2 18408599240956835253 22149856 69 18202009837294426795 22182313 1 17969242172567235210 22393880 68 18260823757635093583 23559900 14 18408043987948655344 23569914 152 17403155021121244351 239999 70 18408322168706789398 24771750 20 17612323248346456565 3004659 81 18341328903450867814 34797466 226 18408040728216151511 460360 51 17749123200356216113 46194498 28 18410576163090365054 5283173 99 18187356589532471749 59755656 215 18334857217270976524 633830 44 18338241449146144785 70251023 43 18200599073164887318 9709674 26 18408610248994827306 > <PUBCHEM_SHAPE_MULTIPOLES> 595.48 12.03 2.69 1.68 7.66 0.21 -0.07 -0.81 5.02 -2.59 0.44 -0.07 -0.48 0.74 > <PUBCHEM_SHAPE_SELFOVERLAP> 1301.236 > <PUBCHEM_SHAPE_VOLUME> 325.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB01013 (9-Fluoro-16a,17-(isopropylidenedioxy)corticosterone)
