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Showing structure for CHEM040974: 19-Oic-deoxycorticosterone
53481498 -OEChem-03252319223D 54 57 0 1 0 0 0 0 0999 V2000 -3.1637 2.5032 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -0.8679 1.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 1.5050 2.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 0.2442 0.6044 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9941 -1.2821 -0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 0.5520 -0.3318 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5727 -0.6913 0.2798 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1005 -0.4622 0.6832 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7550 0.1671 -0.4471 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5304 -0.0498 -0.9701 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3654 1.1769 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 0.3915 -0.0375 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8130 -1.7971 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0747 1.4386 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -1.4332 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 -1.7564 1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5668 1.6183 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 -0.8469 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -1.4971 1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0756 0.7823 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 -0.2096 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3852 1.5027 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 0.6399 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -1.3785 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9393 -0.7311 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9656 0.4817 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 -0.9855 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.2407 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -0.5582 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 0.5697 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 0.5249 -2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 2.1186 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -2.7775 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 -1.8678 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6238 1.8204 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 2.2363 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -1.3969 -2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 -2.1988 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 -2.5087 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -2.1822 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 2.4240 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 2.0728 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 1.2058 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 -0.8749 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 -2.4553 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7873 0.1064 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8447 1.7881 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0599 0.7757 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0154 1.3767 -0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3874 -2.2768 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3162 0.0906 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7874 1.5584 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 3.2337 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 0.7093 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 53 1 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 54 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481498 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 27 26 22 24 11 21 17 28 14 5 16 12 9 6 23 10 4 18 7 3 25 20 2 19 13 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.65 10 0.06 12 0.2 18 -0.28 19 0.14 2 -0.57 21 0.45 22 0.66 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.68 5 -0.57 50 0.15 53 0.5 54 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 3 1 3 22 anion 5 6 7 10 13 15 rings 6 12 18 20 23 24 25 rings 6 6 7 8 9 11 14 rings 6 8 9 12 16 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 20 > <PUBCHEM_CONFORMER_ID> 0330101A00000001 > <PUBCHEM_MMFF94_ENERGY> 73.1846 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.088 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18272094924023908288 10906281 52 18115606888761915900 11089746 13 14056999442431436990 11315181 36 18335424586429344680 12011746 2 18040994059581249550 121448 382 17821734935654653323 12166972 35 18260546770414306997 12236239 1 18410289190180903583 12403260 363 18409729577549134792 12403814 3 16487256573695689401 12507557 5 18259706713555280308 12553582 1 17823723909128545508 128620 24 17132116835760270646 13140716 1 17968677006637801736 13224815 77 18410300206761422686 13583140 156 15647347358835053932 13782708 43 18130236939511773686 14289901 80 17632580418367895570 15238133 3 12179840563500855231 15788980 27 16370731426505502636 17349148 13 18335138699988211181 17980427 23 18341062864412929124 192875 21 18334298707823369365 19489759 90 18407759231332041962 19862831 5 18186805777214248279 200 152 18272931635388052767 20511986 3 17895739755994821658 20775438 99 16826972969320394087 21033648 29 16558739071517556234 21267235 1 17894916265257490731 23402539 116 18040430005984770158 23557571 272 17060345106266477849 23559900 14 18336261365790403121 2838139 119 16081360857049268335 3004659 81 17095237004700583490 3009799 131 18260259768151783327 335352 9 17749105621471831047 34797466 226 17060061488707923284 4325135 7 15841553002384820250 463206 1 18127125501809339807 484989 97 17751644493043048251 5104073 3 17987241040902483058 59755656 520 12973881537995531081 9709674 26 18340498793483326663 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 11.92 1.92 1.5 7.9 0.11 0.19 -0.87 -1.56 -1.06 0.31 -0.47 0.08 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 1093.911 > <PUBCHEM_SHAPE_VOLUME> 272.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM040974: 19-Oic-deoxycorticosterone
