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Showing structure for CHEM043912: p-Dicyclohexylbenzene
70664 -OEChem-10101915213D 44 46 0 0 0 0 0 0 0999 V2000 -2.9104 0.0006 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -0.0003 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 -1.2678 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 1.2681 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4835 1.2676 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 -1.2682 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 -1.2632 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0115 1.2622 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 1.2627 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0121 -1.2625 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5755 -0.0009 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5763 0.0001 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3926 0.0006 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 0.0000 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 0.0009 1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 0.0007 1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 -0.0002 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 -0.0005 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 0.0008 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 0.0001 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 -2.1599 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 -1.3560 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 1.3560 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 2.1609 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 2.1602 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 1.3551 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 -1.3566 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 -2.1606 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 -1.3354 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3858 -2.1467 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3877 2.1450 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3673 1.3348 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3672 1.3355 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 2.1459 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 -2.1458 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3680 -1.3344 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3382 -0.0013 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6680 -0.0015 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 -0.0003 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6688 0.0004 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 0.0014 2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 0.0009 2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 -0.0005 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 -0.0011 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 70664 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 20 16 18 9 13 2 6 17 4 3 19 12 8 21 10 14 15 7 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.14 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 0.14 41 0.15 42 0.15 43 0.15 44 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 1 3 4 7 8 11 rings 6 13 14 15 16 17 18 rings 6 2 5 6 9 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001140800000001 > <PUBCHEM_MMFF94_ENERGY> 29.8125 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 10665230354514851046 10595046 47 18410011052388546060 10670039 82 14852166153488100734 11089746 13 17458341957586818344 11287383 113 18410293627071985278 11401426 45 16370723746819173099 11543360 7 18410575114727850192 11796584 16 18131351899250670103 12107183 9 17618221710962590368 12236239 1 18410856559639789638 12616971 3 14404898128969358825 12916748 109 17458629999294166001 12969540 114 16878214342225567711 13167823 11 18412261735532171183 13288520 33 18343865524437310863 13533116 47 16988848238043267230 13668630 136 17275390906236521918 13760787 19 18342736316841492151 13760787 5 16128655279558935305 13862211 1 15770056120553605476 14251718 22 18410574010995179471 14528608 73 18259985993919545926 14573314 32 18408041805582997151 15183329 4 18410573946496745485 15788980 27 18202562882425229839 1601671 61 14851605475039193334 17349148 13 15698004049848888152 17834072 33 18410855473166103086 17844677 252 18413113865691680325 1813 80 14764354855061674072 18186145 218 17240199949751834396 18222031 100 15554725577384606752 19489759 90 18412544301762559481 19784866 240 18059019372209506574 200 152 18202846547640095634 20645477 56 14490190531142916699 20645477 70 18339925922767472222 20871999 31 18412822499942863649 21267235 1 15698285529189150973 221357 26 18408036303825518661 22224240 67 14634876340754138905 23402539 116 18335419062879732661 23402655 69 18259983760246408096 23536379 177 18410573967971581969 23557571 272 18343587317656841133 23559900 14 18342733061208594969 23569914 2 17617602905019117445 23569943 247 17242443911319368786 293599 30 15936411130382560499 29717793 49 17703797990128458580 300161 21 17967808349306649643 3004659 81 18342739585981608334 34797466 226 18271534189994374773 351380 3 15770057228634062253 4214541 1 18411700972028021541 465052 167 16845576456219881406 474 4 17313670454828488940 4990 188 18260267430220575290 5283173 99 18338233769655435789 542803 24 18040154015401597965 633830 44 17531247278936102062 7495541 125 17774999132700078233 77779 3 18410575084663078924 8863177 126 17058920268531702679 9971528 1 17749109989369019284 > <PUBCHEM_SHAPE_MULTIPOLES> 370.43 13.61 1.33 1.13 0.02 0 -0.38 0 4.2 0 0.16 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 771.496 > <PUBCHEM_SHAPE_VOLUME> 201.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043912: p-Dicyclohexylbenzene
