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Showing structure for CHEM012737: Ethanone, 1-(1,2,3,4,5,6,7,8-octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)-
108242 -OEChem-10091912263D 43 44 0 1 0 0 0 0 0999 V2000 1.3291 1.4540 1.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 0.3203 -0.4253 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1427 0.8147 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 0.1227 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 -1.2258 -0.4894 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4253 0.8712 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -1.0906 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 -1.8071 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 -0.1790 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 -1.8541 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 -1.0398 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 0.9584 -1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2159 1.9771 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 1.3867 -1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 0.7627 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 -1.7843 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 0.3129 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -1.6134 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 0.8315 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 1.9335 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -1.7825 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 -2.8671 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 -0.8407 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 0.3623 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9863 -2.7234 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 -2.2425 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 -1.7160 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 -0.4135 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 0.9280 -2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 2.0116 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 0.4391 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 1.6462 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 2.7787 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 2.4245 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 0.6115 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 1.7983 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 2.1977 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 -2.8797 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 -1.4850 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 -1.4515 -2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -0.7584 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 0.5743 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 0.8293 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 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 14 37 1 0 0 0 0 15 17 1 0 0 0 0 16 38 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 M END > <PUBCHEM_COMPOUND_CID> 108242 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 12 11 3 13 1 8 6 5 10 7 2 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 10 0.14 15 0.45 17 0.06 2 0.06 3 0.14 4 -0.28 6 0.14 7 -0.28 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 3 3 13 14 hydrophobe 6 2 4 5 6 7 8 rings 6 3 4 7 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0001A6D200000004 > <PUBCHEM_MMFF94_ENERGY> 38.4883 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.312 > <PUBCHEM_SHAPE_FINGERPRINT> 107287 299 18200888347506509710 11132069 177 18408886273948332611 11680611 10 17385725815488301322 12326174 3 16845300427630837158 12423570 1 8837181273748727206 12932764 1 17418380172767278421 13134695 92 17915450602562582494 13380536 127 17530687640460481727 13538477 17 16950563324066670307 13581323 91 18114452444264988688 13764800 53 18409175411030661457 14178342 30 18188771635158673577 14614273 12 17967811635394429311 15219456 202 18342178851698340902 15375462 175 17968960663378758179 15775835 57 15841267146509838944 15852999 172 18043785650974276031 16945 1 18272373121698004703 18186145 218 18192994812255740501 18981168 100 18337676295790208545 19049666 15 18200038326165237273 19765921 60 15769486651077627970 20082192 1 18040438763206990701 20510252 161 18262248810414146161 20511035 2 18336532820803584438 21501502 16 18335995172402043103 21947302 44 18341609274378162818 22721475 48 18336278932549138683 22802520 49 18129111030107153609 230 275 18336261262779408862 232386 152 17385437747826566090 2334 1 18334298626160766911 23419403 2 17257894163340569966 23526113 38 18269572558582689862 23557571 272 18338250365656967859 23559900 14 18261115127863325310 2748010 2 18335425608362574951 474 4 16127801023891657984 7364860 26 17702942530968524142 81228 2 18187659041329721219 > <PUBCHEM_SHAPE_MULTIPOLES> 343.98 5.13 2.06 1.69 0.43 0.34 -0.19 -0.7 0.66 0.65 -0.07 -0.92 -0.18 0.97 > <PUBCHEM_SHAPE_SELFOVERLAP> 710.636 > <PUBCHEM_SHAPE_VOLUME> 196.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012737: Ethanone, 1-(1,2,3,4,5,6,7,8-octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)-
