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Showing structure for CHEM009735: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C7-9-branched alkyl esters
86217 -OEChem-10091917113D 67 67 0 1 0 0 0 0 0999 V2000 2.5952 -1.3388 1.4617 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 1.0718 -1.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 3.1542 -0.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 0.6772 2.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2302 -1.3470 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 0.7000 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 -0.2736 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 -0.3117 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 1.7877 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 1.7496 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 0.7761 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6573 -0.7683 -0.6781 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2486 -0.5744 3.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 0.7063 3.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1833 1.9097 3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -1.0832 -2.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 -1.5165 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 -2.7428 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 2.9211 -1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -1.7590 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 -1.0416 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 0.6789 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 2.6060 -2.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8482 -3.2306 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 2.3480 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0384 -0.9815 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 -4.1178 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 2.5701 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 0.8668 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 -0.8775 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 -1.5062 3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 -0.6773 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 -0.4911 4.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 0.8399 4.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9391 -0.2103 3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 1.5422 3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 1.8839 4.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 2.8586 2.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 1.9213 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9573 -0.1530 -3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 -1.0743 -3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0024 -1.8865 -3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7721 -1.8503 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 -0.5600 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 -2.2408 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5232 -2.7044 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 -3.1588 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 -3.4913 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 3.8366 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 3.1345 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 -1.4833 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 -1.6460 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4060 -2.0235 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7624 -0.3109 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 0.7765 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0745 1.3550 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 1.7365 -2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 3.4426 -2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -3.3545 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 -3.5643 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 -1.9512 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7159 -0.0031 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0516 -1.1571 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3908 -1.7480 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 -3.8432 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9015 -5.1655 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4465 -4.0332 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 61 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 25 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 86217 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 30 52 36 123 96 56 47 108 5 76 46 23 122 15 118 61 17 14 109 3 53 7 35 29 48 60 31 95 27 65 6 39 62 81 111 11 42 77 89 63 94 72 45 51 43 120 73 119 78 71 82 54 58 121 85 4 16 57 115 126 93 110 101 104 97 112 86 68 40 113 8 34 28 91 102 64 2 114 80 124 79 83 67 74 19 75 105 18 12 66 44 24 20 49 50 10 100 37 106 25 98 38 9 26 59 87 22 70 21 41 116 33 99 13 103 90 117 84 69 125 55 92 88 32 107 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.53 10 -0.15 11 -0.15 19 0.14 2 -0.43 22 0.28 23 0.06 25 0.66 28 0.15 29 0.15 3 -0.57 4 0.14 5 0.14 6 -0.14 61 0.45 7 -0.14 8 0.08 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 donor 1 26 hydrophobe 1 27 hydrophobe 1 3 acceptor 4 12 20 21 24 hydrophobe 4 4 13 14 15 hydrophobe 4 5 16 17 18 hydrophobe 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000150C900000001 > <PUBCHEM_MMFF94_ENERGY> 86.7107 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.618 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 17985799688844050338 11578080 2 18272931583785830712 12403259 327 17203338848733217407 12553582 1 18187918517267670471 12633257 1 16343705439364032597 13533116 47 17560238163089352047 13726171 33 17968949578052752925 15664445 248 16660928910638006069 17974551 9 17489317420829160731 22749437 52 12103303611331841479 23419403 2 17917129651402227658 23559900 14 18269271447284702855 238 59 16741425432475342851 35225 105 16746702752917273801 394222 165 15122652795014441259 484985 159 17196599713795794190 5283178 26 18130793334791070175 6823239 73 18261395606655263575 70634741 139 18197225742133495054 > <PUBCHEM_SHAPE_MULTIPOLES> 538.04 7.6 4.01 3.43 6.58 1.64 2.97 5.8 -1.13 1.3 -1.59 -2.38 -2.12 1.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 1079.634 > <PUBCHEM_SHAPE_VOLUME> 320 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009735: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C7-9-branched alkyl esters
