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Showing structure for CHEM044177: 1,4-dibenzyl-2-methylbenzene
14201315 -OEChem-10101915343D 41 43 0 0 0 0 0 0 0999 V2000 1.3446 1.3926 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4746 1.9922 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 1.2935 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 1.4326 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8823 1.2393 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 1.9423 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 0.7429 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 0.6930 1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 0.0647 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 0.0517 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 2.6916 -1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 -0.5190 -1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 -0.5697 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 -1.1282 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 0.1209 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -1.7787 -1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 -1.8295 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 -2.2389 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6633 -0.9898 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6297 -2.4339 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7922 -2.1697 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 1.9664 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 2.0288 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3448 2.1623 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0838 1.2678 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 2.4078 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 0.2857 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 0.1895 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 2.0029 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 3.0900 -2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6232 3.5429 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2168 -0.0171 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 -0.1054 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2973 -1.1960 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 1.0338 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 -2.2495 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 -2.3385 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3991 -3.1575 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -0.9361 -2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0887 -3.4144 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2767 -3.0344 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14201315 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 9 33 16 60 29 43 28 57 13 53 6 17 52 45 46 61 20 4 36 56 26 55 19 3 62 64 37 51 31 15 41 65 58 49 2 30 27 18 44 21 42 11 50 59 23 39 63 1 10 25 12 38 40 5 14 8 47 48 54 7 34 24 22 32 35 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.14 10 -0.14 11 0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.14 20 -0.15 21 -0.15 26 0.15 27 0.15 28 0.15 3 -0.14 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.29 40 0.15 41 0.15 5 0.29 6 -0.15 7 -0.15 8 -0.15 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 1 2 3 6 7 8 rings 6 10 14 15 18 19 21 rings 6 9 12 13 16 17 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 00D8B1E300000009 > <PUBCHEM_MMFF94_ENERGY> 60.7416 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 18271538515522268742 10074138 170 16556230981977606392 10498660 4 12612755722022040030 10928967 22 18336276655964030922 11595378 159 13901916600120070850 11796584 16 18202003218185093429 12390115 104 10951469557873730360 12422481 6 17773901743466914163 12553582 1 17968104075043053208 12596602 18 14620504649198720159 12633257 1 15697719328367544711 12892183 10 15985102981528394208 13544653 18 18131350812633941401 13583140 156 16486679282334926816 13878862 14 10806558190267274427 13887833 79 16370721508956946343 1420 369 18202284723137151183 14251757 17 17968942027542074067 14739800 52 7997403833217323508 14848178 5 18272081695314042567 14848178 96 8574715689046188006 14950920 106 14548740560393699006 15163728 17 12180128618382514603 15209294 21 10592041345299381201 15238133 3 8790878567798830838 15239154 128 8214142945239121635 15342816 4 18335424547827165644 15475509 35 17555457589537430131 15510800 12 18343868805160218958 15669420 48 16301228130638068519 1813 80 18408604768453280853 19141452 34 18267872670461530153 193927 3 18343589537790708819 20403669 9 18342739615582253319 20626108 58 18411418410345457232 20693207 138 16661788737241499401 20775530 9 17982747276682200662 21069387 34 18336553788807400393 21503847 285 9150908182171770088 21864079 5 10881668144431609803 22393880 68 17458889544558013171 22620623 9 17969215634007050405 23379529 103 18262242247741476475 23503958 8 18273498974771826537 23559900 14 18343011207660037145 25222932 49 16983770929141858399 26353 1 17240488000318552268 2838139 119 12179849424445271310 3472631 163 11170451553948185467 38570 142 14547591721952291170 394222 165 15336856399205962984 4280585 95 18114731668900557826 44062 13 18338518521770853421 4463277 69 18412543223525399188 46194498 28 16227758733763183943 463206 1 18116999871215868138 49207404 50 13254803429654620052 76465 3 18410008797936826136 7808743 9 10303226063769882282 7970288 3 17983012542921808367 960060 61 17821733831779083558 999808 66 15911934804212728446 > <PUBCHEM_SHAPE_MULTIPOLES> 432.17 11.47 2.91 1.64 1.99 0.25 -0.19 10.86 -1.85 -0.57 -0.77 -0.03 -0.14 -0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 939.557 > <PUBCHEM_SHAPE_VOLUME> 221.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044177: 1,4-dibenzyl-2-methylbenzene
