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Showing structure for CHEM044190: 4-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol
106674 -OEChem-10101915353D 45 47 0 1 0 0 0 0 0999 V2000 5.2309 0.2036 -0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4563 0.7101 -0.0597 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8053 0.0502 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4261 -1.2819 -0.3173 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3962 -0.2769 0.5359 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0637 -1.6540 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4915 0.5331 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -0.8551 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 -0.2066 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 2.1534 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 0.7083 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 -0.0767 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 1.1724 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -1.3229 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 1.2482 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 -1.2400 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9420 0.1348 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -2.0821 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 -0.1065 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 -2.1780 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -2.3220 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 0.6024 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 1.2997 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -1.5506 -2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -0.7896 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 -0.3770 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 2.7316 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2048 2.6763 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 2.2341 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9506 0.0611 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 1.6654 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 0.9078 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 -0.6491 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 -0.5792 2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1488 0.9132 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 1.4145 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 1.9524 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 -2.3162 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 -1.2531 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 1.1878 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 2.2240 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 -2.0141 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 -1.4617 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 0.2930 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7707 -0.5088 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 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 17 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 106674 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 8 10 9 2 5 4 6 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 17 0.28 45 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 3 3 11 12 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> 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> 1 > <PUBCHEM_CONFORMER_ID> 0001A0B200000001 > <PUBCHEM_MMFF94_ENERGY> 73.0059 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18341608235307281280 11315181 36 17131833183915519136 12173636 292 18412540981515391607 12236239 1 17917712400458557586 12403814 3 17458341957354502071 124424 183 13038909919531418918 12932764 1 17846206748768484394 12969540 114 18042946741267377829 13024252 1 11314309438837993911 13214271 11 17894353289217585675 13221675 6 18413673500030121248 14004511 7 17917998269450556306 14142880 1 17895751781945838693 14144814 61 18411134727908517874 14943859 89 17489590060535819299 14993402 34 17917983980569350005 15309172 13 18411987957200106635 15653759 3 16950282909988884840 15775835 57 18341894090865764574 16945 1 18336536183588488131 17844478 74 17676493843118115041 18186145 218 18260826016835318430 19422 9 17988083399615377806 200 152 18411972585485507615 20325693 3 16343709854052238420 20645477 70 18336257930143808670 21267235 1 18410864286339020962 2306618 200 17894900815526936740 23402539 116 18412819196759682628 23402655 69 18411696556780659252 23493267 7 16878212100310531705 23559900 14 18343296003474291584 2748010 2 17550108056707337007 296302 2 17894629262087982662 4175511 318 17632857507998556261 5104073 3 18409728499823340482 74978 22 16773789337742033730 77492 1 17917710210146620874 90525 40 18130788906288981799 9709674 26 18411705395945063390 > <PUBCHEM_SHAPE_MULTIPOLES> 343.98 7.44 1.65 1.25 7.14 0.18 -0.13 0.43 0.12 -0.04 0.06 -1.23 -0.11 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 724.116 > <PUBCHEM_SHAPE_VOLUME> 200.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044190: 4-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol
