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Showing structure for CHEM044185: 1-(2,4,4-trimethylpentan-2-yl)-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzene
66867 -OEChem-10101915353D 71 72 0 0 0 0 0 0 0999 V2000 0.0245 2.8777 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 -0.0635 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 -0.0217 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 -2.1018 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 -2.1012 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -1.5915 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 -1.5771 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 0.7406 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4913 0.7448 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1193 0.0372 2.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9984 0.5220 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1385 0.0548 -2.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0132 0.5489 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -3.6429 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -1.5525 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 -1.8068 -2.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7753 -1.5664 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1668 -1.8051 2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0438 -3.6425 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 0.3500 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 0.3699 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5094 1.8054 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 1.8366 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 1.0770 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 1.0867 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 2.5327 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 2.5536 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 2.1686 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 2.1665 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 -2.0209 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5805 -2.0769 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 -2.0165 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6290 -2.0321 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0798 -0.4466 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1982 1.0829 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3737 -0.4479 2.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8639 0.5981 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8869 -0.0994 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2476 1.5258 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0970 -0.4425 -2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2322 1.0969 -2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 -0.4273 -2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8797 0.6284 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8920 -0.0829 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2621 1.5520 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 -4.0813 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 -4.1003 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -3.9337 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 -0.5007 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 -1.6964 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -2.0844 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0993 -0.7634 -2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9298 -2.4071 -2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1615 -2.0387 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 -0.5146 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 -1.7130 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 -2.1045 2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1901 -2.0385 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -2.4029 2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1266 -0.7602 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 -3.9344 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0092 -4.0894 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 -4.0904 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -0.4960 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 -0.4768 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3814 2.1333 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 2.1724 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 0.7830 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 0.7878 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 3.3820 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 3.4033 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 20 2 0 0 0 0 8 22 1 0 0 0 0 9 21 2 0 0 0 0 9 23 1 0 0 0 0 10 34 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 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 24 1 0 0 0 0 20 64 1 0 0 0 0 21 25 1 0 0 0 0 21 65 1 0 0 0 0 22 26 2 0 0 0 0 22 66 1 0 0 0 0 23 27 2 0 0 0 0 23 67 1 0 0 0 0 24 28 2 0 0 0 0 24 68 1 0 0 0 0 25 29 2 0 0 0 0 25 69 1 0 0 0 0 26 28 1 0 0 0 0 26 70 1 0 0 0 0 27 29 1 0 0 0 0 27 71 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66867 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 26 16 4 3 13 15 11 2 5 24 25 7 28 14 21 29 10 18 9 19 30 20 17 23 8 27 6 12 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.17 2 0.14 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.08 3 0.14 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 70 0.15 71 0.15 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 3 2 10 11 hydrophobe 3 3 12 13 hydrophobe 4 4 14 15 16 hydrophobe 4 5 17 18 19 hydrophobe 6 8 20 22 24 26 28 rings 6 9 21 23 25 27 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 0001053300000001 > <PUBCHEM_MMFF94_ENERGY> 133.2233 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.523 > <PUBCHEM_SHAPE_FINGERPRINT> 10864689 126 18265899042705242231 11089746 13 8214138560642430600 11135609 12 18335994124725461305 11135609 99 18041825214007293914 11315621 136 18334869346058264660 117089 54 18340778082274789215 11796584 16 18113889464368388189 11828532 37 17606969666159509963 12422481 6 17346043268484703093 12623949 98 17756163524155298451 13402501 40 18410573989452219379 1361 87 18268164071134341382 13911882 115 18272931618471849690 14251751 18 17894346700336891918 15361156 5 18410575097943958165 15510800 12 18410855460134053679 15537594 2 17775560953610020020 15799311 1 18266763361796775061 1813 80 18187928322762825780 19301679 30 18267318680564145611 19315092 285 16341709937602614655 193927 3 18410577283686750208 20721686 56 18343298141909342078 20764821 26 18408329877688133218 21315759 227 18334849533015451214 21623969 137 18272367590381637530 22393880 68 17458609156034331969 23379529 103 18409173220275431018 23424784 1240 18410302418875867330 23559900 14 18262787596966592833 23572383 38 18410562990035186375 25122255 55 18408606972119370667 25222932 49 18114732837485389162 3089732 80 18411143527959325822 314194 84 18201430428182535380 3383291 50 18408884058410398611 3472631 163 11458426799861833697 3737641 26 18269006430031494915 4073 2 18411983533689636456 4435113 14 18042702756543820451 508706 21 18337390444252210263 5104073 3 17702376252647511864 5365585 94 18409735032289463131 613672 6 18410567388087056677 6695519 79 17475811213035701857 6823239 73 18408887334552060194 9709674 26 18411698764130235093 > <PUBCHEM_SHAPE_MULTIPOLES> 590.94 15.37 3.78 1.81 0.27 1.72 0 7.8 0.03 0.04 0 0 0.84 2.96 > <PUBCHEM_SHAPE_SELFOVERLAP> 1223.347 > <PUBCHEM_SHAPE_VOLUME> 340.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044185: 1-(2,4,4-trimethylpentan-2-yl)-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzene
