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Showing structure for CHEM020827: Dimethisteron
6607 -OEChem-10091915083D 57 60 0 1 0 0 0 0 0999 V2000 4.7651 0.0035 1.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7541 1.3372 -1.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5074 -0.8219 -0.1892 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3171 -0.0843 0.8994 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0301 -1.0062 0.1830 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6157 0.3926 0.4095 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1542 0.3097 0.7501 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7077 1.3180 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 1.2520 1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7496 -0.1622 0.2894 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3490 -2.0626 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 -1.7653 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -1.6044 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2093 -1.9444 -0.5484 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8702 -0.5892 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -0.8039 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 1.7573 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 -0.2754 2.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2450 1.8098 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0170 -0.2251 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -2.8311 -1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 0.8105 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7386 1.0190 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 1.6016 -1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 2.5646 -2.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 -0.2188 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 -1.5990 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5411 0.9170 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8105 1.9081 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 1.8720 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 0.8743 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 2.2805 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -2.4306 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 -2.8812 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 -2.7526 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 -1.2359 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3144 -2.2886 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.6580 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -2.5143 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 -0.2233 3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 -0.9365 2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 -1.7989 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 2.2789 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 2.3342 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0705 0.4103 2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 -0.4650 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8832 -1.2252 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5655 2.8508 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7040 1.4139 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 -0.8446 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 -3.0685 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 -2.3511 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 -3.7843 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6187 -0.2263 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 3.2184 -2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2902 3.1927 -2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 2.0516 -3.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 54 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 26 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 15 20 2 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 3 0 0 0 0 24 25 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6607 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 0.48 14 0.14 15 -0.28 19 0.06 2 -0.57 20 -0.14 22 -0.2 23 0.49 24 -0.2 25 0.2 50 0.15 54 0.4 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 5 3 4 10 11 13 rings 6 3 4 5 6 8 9 rings 6 5 6 7 12 14 15 rings 6 7 15 17 19 20 23 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> 5 > <PUBCHEM_CONFORMER_ID> 000019CF00000001 > <PUBCHEM_MMFF94_ENERGY> 78.6776 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.686 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 16343695538947593563 10369192 42 16446473617300210308 10498660 4 18201440315397262520 10759866 29 18410862057483116070 11089746 13 17167858642995989584 12011746 2 17846492608511197671 12236239 1 18261664931222261130 12553582 1 17917725607583401968 12616971 3 17895185619446024126 12788726 201 18045778159260319235 13224815 77 18340491152978976818 13583140 156 17530970142145405625 13690498 29 17843409736879266119 14251764 38 17750510676841592549 14790565 3 17844257216116811729 15196674 1 18060132098818519611 15475509 35 10951754284067104565 16752209 62 18059851719205993937 16945 1 18131068255246461515 17349148 13 17275380980735821035 17980427 23 18262500607763063888 1813 80 17681541551358693562 18186145 218 16660652864504783050 19862831 5 17775563139458027899 200 152 16343691124253644673 20511986 3 18335685166237179508 20645477 70 14979959160005204116 21033650 10 16557646143684527560 21069387 34 13182748043313979660 21344244 181 16128369411653471671 21503847 285 17894638028601511140 21864079 5 18188503474696534260 22122407 14 17459193993284077301 22182313 1 17274538861966081234 22393880 68 18129947917776077660 22849339 104 17916875736972550567 22907989 373 17987808526283138661 23227448 37 17603876636511780637 23557571 272 16987986344827105255 23559900 14 17775272877046983602 23569914 2 16012364393277189701 268830 7 17312813909647996428 2838139 119 17025130970803560117 3004659 81 18269835329082431566 34934 24 18201424874990112962 46194498 28 16913980489557677924 474 4 17822016453770745852 5104073 3 16081370790834233856 57724786 102 18115883926853209165 6034566 193 17244167108328283188 633830 44 17822015324078308898 7237137 82 18270680995347387127 9709674 26 17702646882847604419 > <PUBCHEM_SHAPE_MULTIPOLES> 502.75 10.42 2.52 1.99 1.28 0.52 -0.15 -4.57 -4.26 0.34 -1.33 -1.51 -0.67 -2.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 1071.37 > <PUBCHEM_SHAPE_VOLUME> 277.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020827: Dimethisteron
