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Showing structure for CHEM043674: 2,2'-Sulfonylbis[4-(2,4,4-trimethyl-2-pentanyl)phenol]
84923 -OEChem-10101915133D 75 76 0 0 0 0 0 0 0999 V2000 -0.0175 2.3127 -0.0255 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 3.0303 -1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 3.0529 1.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4344 0.5567 -2.4318 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 0.6138 2.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8279 0.3435 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 0.3701 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2746 -1.1135 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 -1.0966 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 -1.9942 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 -2.0147 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 0.4075 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 0.4399 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0917 1.3159 0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7625 0.8133 -1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1076 1.3125 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 0.8685 1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0113 -2.2159 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5535 -1.4238 2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 -3.3808 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 -2.2350 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 -1.4890 -2.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 -3.3967 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 1.2224 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4573 1.2385 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 1.2778 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 1.2883 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0807 -0.3563 -2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 -0.2957 2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 0.5160 -1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 0.5654 1.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 -0.3009 -2.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -0.2330 2.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3361 -1.6977 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3157 -1.0554 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 -1.6553 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 -1.0201 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4402 1.1586 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1224 1.2153 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9728 2.3616 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8033 0.8711 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4794 1.8094 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7523 0.1359 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 1.1364 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1403 1.1856 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 2.3667 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8148 0.8959 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5158 1.8805 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7670 0.2203 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 -2.9834 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 -2.5747 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 -1.3230 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5688 -1.1004 2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 -2.1768 3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 -0.5813 2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1406 -3.8624 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2205 -3.2925 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6788 -4.0554 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -3.0233 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 -2.5634 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 -1.3490 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 -1.1786 -2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -2.2624 -3.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 -0.6459 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1828 -3.8487 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2623 -3.3095 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7275 -4.0959 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7389 1.8216 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 1.8173 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 -1.0046 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 -0.9312 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 -0.9009 -3.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -0.8128 3.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4929 -0.0418 -3.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 0.0333 3.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 30 1 0 0 0 0 4 74 1 0 0 0 0 5 31 1 0 0 0 0 5 75 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 2 0 0 0 0 12 28 1 0 0 0 0 13 25 2 0 0 0 0 13 29 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 26 1 0 0 0 0 24 68 1 0 0 0 0 25 27 1 0 0 0 0 25 69 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 28 32 2 0 0 0 0 28 70 1 0 0 0 0 29 33 2 0 0 0 0 29 71 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 84923 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 65 16 6 56 55 34 2 26 18 17 60 43 42 35 20 62 59 30 52 28 49 15 66 63 47 48 40 69 36 44 3 38 54 57 53 27 22 21 33 31 37 41 19 67 12 25 23 32 11 29 45 24 68 8 50 51 4 10 14 13 39 9 7 64 58 5 61 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 1.32 12 -0.14 13 -0.14 2 -0.65 24 -0.15 25 -0.15 26 -0.01 27 -0.01 28 -0.15 29 -0.15 3 -0.65 30 0.08 31 0.08 32 -0.15 33 -0.15 4 -0.53 5 -0.53 6 0.14 68 0.15 69 0.15 7 0.14 70 0.15 71 0.15 72 0.15 73 0.15 74 0.45 75 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 6 14 15 hydrophobe 3 7 16 17 hydrophobe 4 10 18 19 20 hydrophobe 4 11 21 22 23 hydrophobe 6 12 24 26 28 30 32 rings 6 13 25 27 29 31 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00014BBB00000001 > <PUBCHEM_MMFF94_ENERGY> 119.016 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.764 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 17678177299064341035 11513181 2 17683815684553827035 117089 54 18412272726369936214 11796584 16 18114173138563397005 12128747 34 17844812486452065413 12422481 6 15697173832644444390 12616971 3 14707203292758368495 12788726 201 18267004086498860801 13103583 49 15841549699607619590 13383661 66 18042710431455583243 13560911 43 15984812775352812499 14251764 30 18410577287987109203 14739800 52 11815632826289992367 14840074 17 17274826882546505452 14951699 99 11311473832847621722 15347590 135 15118398857473207754 15537594 2 17632292402382736460 17492 54 14346089610916581390 1813 80 18335978688550196404 20764821 26 18264745740923141418 20775530 9 17701526309122449526 21315759 148 18341895229079623211 21421861 104 16773799186903779678 21623969 137 18271805748408647666 23559900 14 18408882949849309117 25222932 49 17896022403729959906 2838139 119 13551191082899706886 3459 110 17632016472130599927 3737641 26 17989488507194263150 46194498 28 18117002293213074971 508706 21 18334008432770438075 513202 73 18059298630428977153 6009941 240 18411415077535478417 6328613 192 14763777693594298560 6823239 73 18334574650523441587 7918774 8 18410582785550295466 8509985 295 15482663585405831388 > <PUBCHEM_SHAPE_MULTIPOLES> 659.5 14.36 3.11 2.63 0.3 1.39 -0.01 7.49 0.02 0.09 -0.01 -0.07 0.34 3.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 1361.56 > <PUBCHEM_SHAPE_VOLUME> 385.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043674: 2,2'-Sulfonylbis[4-(2,4,4-trimethyl-2-pentanyl)phenol]
