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Showing structure for CHEM012577: N-((1,1,3,3-Tetramethylbutyl)Phenyl)-1-Naphtha*
40123 -OEChem-10101915343D 54 56 0 0 0 0 0 0 0999 V2000 -0.2465 0.3527 0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 -0.4478 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 -1.0051 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 -2.0195 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 0.3879 1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5022 -1.6399 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 -1.9267 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 -1.6299 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 -3.4723 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 -0.3197 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 1.7192 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1145 -0.3459 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -0.9481 -1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 2.0552 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 2.6939 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 -1.0279 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 -1.6191 -2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3532 0.2855 1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 -1.6596 -1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 3.3931 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 4.0317 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 -1.0585 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 4.3813 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 0.2451 1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6598 -0.4256 1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8151 -0.1474 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 -1.4707 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 0.9859 2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 -0.1899 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 1.0780 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 -2.3681 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -1.3178 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 -2.1941 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3524 -2.1640 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0517 -0.9185 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4084 -2.6256 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 -0.5864 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 -1.9131 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7558 -2.2072 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7239 -4.1570 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 -3.7694 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1375 -3.6569 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 -0.8722 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8547 1.3141 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 2.4710 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 -2.0958 -3.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 0.7548 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 -2.1862 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 3.6665 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 4.8014 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2689 -1.5779 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 5.4231 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7857 0.7223 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6432 -0.4602 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 15 21 2 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 19 2 0 0 0 0 17 46 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40123 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 7 4 6 8 3 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 0.1 11 0.1 13 -0.15 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.37 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 3 2 5 6 hydrophobe 4 4 7 8 9 hydrophobe 6 10 12 13 16 17 19 rings 6 11 14 15 20 21 23 rings 6 12 16 18 22 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 00009CBB00000002 > <PUBCHEM_MMFF94_ENERGY> 146.5122 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.473 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17044341512566107760 108634 29 18267570326259561117 11227688 84 16051836568514023710 11578080 2 17915480314845772776 11582403 64 16976397277806519640 11640471 11 17243023341299401012 11828532 37 17896871257594586519 12156800 1 15506540596862623293 12160290 23 17972053460833573145 12363563 72 18262241126459450747 12553582 1 18264789781617553507 12788726 201 18259993673299978534 12930653 34 18264471907241318186 13134695 92 18119520183810255965 13140716 1 18334582351800970473 133893 2 17758419726146581033 13583140 156 18128236923381173890 13681431 1 18049462601296716521 14068700 675 17967802886683470034 14081887 123 18338231548903609994 14181834 199 17979361085852655751 14468879 13 17842528818076041504 14840074 17 17908971451118302808 14863182 85 16771564020997909255 15420108 30 17625255703463017021 15775530 1 17914904123655851750 16752209 62 17895195463294983746 17980427 23 17916312812957380289 1813 80 18339376261215907403 20600515 1 18114754831321451267 20739085 24 17984415506361381758 21285901 2 18343585118723087967 21304303 282 17684052852489306357 22182313 1 17774436076211199166 22907989 373 18266476320700802620 23366157 5 17612597026551114467 23419403 2 17843658153851278305 23557571 272 18340486668837850044 238 59 17057496169008192012 3380486 145 17988348351969114269 3493558 16 17241596398307783404 4409770 3 18262225609074653229 46194498 28 18051953004446621679 469060 322 17700379694029045590 57527293 21 18271520996276971042 5845 1 14441469624801782065 59755656 520 17828473674690558732 633830 44 11747205896867123431 6442390 28 17692548714608157841 7399639 24 18130774690590771378 81228 2 18265071157825360049 90316 7 18410577288028891739 9841814 1 18045797937779227075 9981440 41 17555416610905578090 > <PUBCHEM_SHAPE_MULTIPOLES> 509.51 7.12 4.53 1.95 2.81 5.82 -0.27 -6.27 1.53 -4.73 -1.01 0.8 -0.48 1.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 1098.461 > <PUBCHEM_SHAPE_VOLUME> 280.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012577: N-((1,1,3,3-Tetramethylbutyl)Phenyl)-1-Naphtha*
