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Showing structure for CHEM018822: Testosterone decanoate
155143 -OEChem-10091913423D 78 81 0 1 0 0 0 0 0999 V2000 -1.3054 -0.0490 0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4428 -0.7870 -1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 1.3758 -1.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 1.1461 -0.1188 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1512 0.0115 0.2240 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5330 0.9119 0.4629 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1015 -0.4220 -0.1163 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5628 -0.7352 0.3889 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6776 -1.2815 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 -1.6026 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 0.5787 -0.4305 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3709 2.4096 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 2.0742 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 2.0763 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4453 0.5063 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -0.2119 1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8752 1.8205 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1272 -1.9179 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 -1.1271 1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6345 -2.0823 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6792 0.4791 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 -0.7973 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 0.4483 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 -0.2928 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9705 0.2974 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1725 -0.4698 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4884 0.1018 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6930 -0.6447 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0085 -0.0500 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2497 -0.7406 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5643 -0.1303 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7636 -0.8955 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 1.1864 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 0.8411 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 -0.2664 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -1.1873 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.1239 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 -2.4735 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 -1.9132 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 0.4627 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 3.2858 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 2.6319 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 2.2232 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0945 3.0067 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 2.3184 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 2.6845 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 -0.4593 2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 -1.0414 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 0.6680 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8415 1.8147 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5209 2.6614 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6525 -2.8623 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8832 -1.7621 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 -0.3931 2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 -2.0970 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6120 -1.2080 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9372 -2.3755 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9638 -2.8631 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2692 1.3809 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 -0.2183 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5799 -1.3450 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 1.3527 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9942 0.2718 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1651 -0.4231 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0948 -1.5277 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5048 0.0355 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5568 1.1651 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6388 -1.7048 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6678 -0.5926 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0357 -0.1130 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0454 1.0162 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2151 -0.6934 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2201 -1.8033 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6275 0.9168 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5942 -0.1405 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7781 -0.8820 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6935 -0.4425 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7449 -1.9387 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 32 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 155143 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 59 42 30 21 47 44 3 26 18 55 61 63 10 60 39 37 65 40 24 62 66 64 29 53 35 41 27 16 8 19 51 50 43 38 25 58 4 23 49 20 45 46 13 28 11 17 52 32 14 22 36 12 56 34 33 15 5 7 54 57 48 9 6 31 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.43 11 0.28 15 -0.28 17 0.14 2 -0.57 20 0.06 21 -0.14 22 0.49 23 0.66 24 0.06 3 -0.57 59 0.15 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 5 4 5 11 12 14 rings 6 4 5 6 7 9 10 rings 6 6 7 8 13 15 17 rings 6 8 15 18 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00025E0700000001 > <PUBCHEM_MMFF94_ENERGY> 68.906 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.619 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18060699493967990943 10580692 12 18413108359823194793 12013929 2 18408039607999852713 12089408 11 12685082676141757325 13617811 41 15791728590001236270 14251764 46 18131633392514408343 14344974 52 9151166555505754749 14359421 15 18199756835312827750 15065858 18 18261106401639311713 15247644 1 17489588966153330839 15510794 2 18187086183614702875 15773216 30 16950834792033898451 15840311 113 18411419557176169724 16120349 18 18201153338789303785 16728433 110 18410009965825721276 20105231 36 18186800266993019899 20771845 140 16343701002752701398 20812841 46 17775000219580408465 21026386 39 17676481707197894562 21057603 43 17203608199988267432 21150785 3 16225769610445023038 21267235 1 18341613698780196188 22149856 69 17917987312936554774 232437 2 18413388744658641711 23559900 14 18411695505452727048 3092352 35 17489588970679938303 335352 9 18408888442479536246 395649 100 10015569603414986713 5028188 123 12396301479461968873 59520647 119 18335142054601438499 59520757 100 16298678286159238619 59521120 56 16558456604604426015 67123 10 18411699899251425107 9663363 56 18410009940582756232 > <PUBCHEM_SHAPE_MULTIPOLES> 640.94 42.05 1.89 0.99 159.33 0.5 -0.28 -16.9 2.18 -3.84 0.01 -1.13 -0.13 1.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 1321.424 > <PUBCHEM_SHAPE_VOLUME> 364.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018822: Testosterone decanoate
