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Showing structure for CHEM043682: 4-(5,5,6-Trimethylbicyclo[2.2.1]hept-2-yl)cyclohexanone
86040 -OEChem-10101915133D 43 45 0 1 0 0 0 0 0999 V2000 5.3340 0.2431 -0.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 0.8698 0.2708 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1242 -0.9983 0.8283 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0901 -0.3612 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 -0.2460 -0.2822 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3109 0.9417 -0.6255 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5810 0.2372 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -1.5308 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 -0.1436 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4694 -0.1177 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -1.2555 -1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 2.2625 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 -1.3110 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 1.1953 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6011 -1.2332 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 1.3246 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 0.1233 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 1.8483 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 -1.7315 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -0.2161 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 0.9054 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 0.8380 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 -0.0005 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 -2.0515 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 -2.2448 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -0.1922 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4139 0.5027 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1578 0.3683 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 -1.0686 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 -1.3949 -2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 -2.2452 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0699 -0.8097 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 2.4392 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 3.1002 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 2.2928 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 -1.2981 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 -2.2777 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 2.0508 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 1.2852 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2075 -2.0048 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6461 -1.3953 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 1.3966 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 2.2291 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 86040 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 2 9 13 3 16 14 5 4 15 7 8 10 12 11 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 15 0.06 16 0.06 17 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 3 4 10 11 hydrophobe 6 9 13 14 15 16 17 rings 7 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001501800000006 > <PUBCHEM_MMFF94_ENERGY> 61.6872 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18266728108926762259 10366900 7 18334295404993161544 10608611 8 18409164415835398504 11315181 36 17775288266442137248 11615757 297 17917714621357602408 12236239 1 17775007898728309682 12403259 415 18343015605833038056 12403814 3 18413670214970899029 12916754 54 17846216704233644534 13024252 1 17967253100862540851 13214271 11 18334298669674779835 13533116 47 17531235132758332650 14144814 61 18409450280405543578 15196674 1 18336264544514140116 15219456 202 18409449146112106165 15309172 13 18131639988487299478 15375358 24 18114179752881481114 16945 1 18187916296975098699 17802600 8 18411979182866614424 18186145 218 17775559849407642696 200 152 17989485242565352943 20279233 1 18113061536592165722 20510252 161 18410294670944568153 20528008 55 18409447016019486402 20645477 56 18335140852194490701 20645477 70 18187926132524579322 21267235 1 18410302410422738266 22646028 1 18202279217094494846 22854114 59 18342737446813244184 2306618 200 18202287987407281089 23402539 116 18333725836711486303 23402655 69 18341328903376982396 23557571 272 18272939305751516909 23559900 14 18340761654404053424 296302 2 17967534571148723310 4028521 119 17968364668205262213 4214541 1 18336546032159702212 474 4 16299526044416410772 5104073 3 18335419020019783200 542803 24 17775571944151592664 58051976 100 18202001066185133695 633830 44 17822013051929768010 69090 78 18411416232707627155 74978 22 14418425432978161446 9709674 26 18410860953682022974 > <PUBCHEM_SHAPE_MULTIPOLES> 343.98 8.77 1.71 1.01 6.66 0.38 0.07 0.46 -1.07 -0.53 -0.21 -0.75 -0.12 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 724.651 > <PUBCHEM_SHAPE_VOLUME> 199.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043682: 4-(5,5,6-Trimethylbicyclo[2.2.1]hept-2-yl)cyclohexanone
