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Showing structure for CHEM023645: Isohumulone A
93090 -OEChem-09042102353D 56 56 0 1 0 0 0 0 0999 V2000 -1.1683 0.0562 2.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 1.9128 1.3578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -2.4645 -0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 1.5893 -0.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -0.8693 0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 -1.3371 0.2575 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6444 0.0667 0.8756 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7470 0.6283 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 -1.4599 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 -2.4908 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 -0.2019 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 0.9585 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 0.0568 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 1.0241 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 1.4971 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -3.8024 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 1.6164 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 -4.3737 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7451 1.8598 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 3.0807 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7426 0.9111 -1.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8894 -3.6833 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 -5.6948 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0117 3.1771 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5307 3.9810 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 3.9616 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 -1.3464 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1138 -2.3348 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 -2.5597 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 -0.4445 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3795 0.0067 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 1.3992 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 2.0290 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7055 1.9806 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0472 -4.3512 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6998 1.1261 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 2.2333 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1144 1.3237 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2238 3.1549 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5114 3.6140 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 3.5944 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -0.1640 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6527 1.0322 -2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 1.3258 -2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0223 -2.6700 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 -4.2684 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -3.6033 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 -6.3891 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 -5.5640 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 -6.1569 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3728 4.2261 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 4.9209 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 3.4888 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6767 4.4138 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1779 4.7573 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1410 3.3265 -2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 30 1 0 0 0 0 2 8 1 0 0 0 0 2 37 1 0 0 0 0 3 9 2 0 0 0 0 4 12 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 93090 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 163 146 72 57 48 137 165 90 35 151 147 175 12 49 122 68 95 70 94 36 28 161 46 164 80 150 143 101 24 81 6 145 172 30 8 17 21 169 53 110 50 105 119 13 158 25 117 87 174 7 104 62 76 29 34 39 73 22 108 142 111 47 45 15 167 107 160 98 170 40 149 51 91 131 159 27 52 16 26 154 61 58 126 135 102 157 114 14 11 162 43 42 71 125 75 84 115 99 112 106 116 130 66 69 37 31 152 38 54 67 168 127 19 55 171 74 97 166 153 92 64 118 134 78 20 155 9 173 59 156 44 77 123 138 141 129 79 60 18 139 133 32 100 88 2 65 124 113 4 10 3 63 89 83 136 120 121 140 86 85 144 41 33 23 128 148 96 109 132 56 82 103 5 93 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.68 10 0.14 11 0.03 12 0.45 13 0.49 14 0.2 15 0.06 16 -0.29 18 -0.28 19 -0.29 2 -0.53 22 0.14 23 0.14 24 -0.28 25 0.14 26 0.14 3 -0.57 30 0.4 35 0.15 37 0.45 38 0.15 4 -0.57 5 -0.57 6 0.06 7 0.48 8 -0.06 9 0.49 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 17 20 21 hydrophobe 3 18 22 23 hydrophobe 3 24 25 26 hydrophobe 5 6 7 8 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 36 > <PUBCHEM_CONFORMER_ID> 00016BA200000001 > <PUBCHEM_MMFF94_ENERGY> 39.7533 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.75 > <PUBCHEM_SHAPE_FINGERPRINT> 11386260 185 17038648181808938269 11796584 16 13038620678832558644 12788726 201 18190448561936828275 13540713 5 18041547140459239874 14508225 48 17692530430778864983 14556957 393 17611198439181348932 14790565 3 18338238141816319417 14955137 171 17468773230663773331 15081414 286 17041479986426030323 15198563 99 18050290559374854253 15664445 248 16825875673177609748 15775530 1 17841415235697561081 15878777 1 14569919495296591547 16087824 20 18265897038116018491 16988056 13 17258470758600575415 17357779 13 17840867700540260398 17539 30 18195805403993435335 1813 80 17549281662224383382 21641784 216 17759820516655144772 2255824 54 17907009582749511259 22620623 9 18197229241813636478 22907989 373 18193271021206699686 23419403 2 13534945815325602370 23559900 14 17976819787630932066 23929065 36 18052512642468366064 266924 78 17766868051339976025 3057174 1 18267864982580561119 3388396 114 17035310596840115412 376196 1 17897444999998644161 394222 165 18042682797682680952 4017518 198 17984411950704727366 46194498 28 17540529120624127373 474 4 18118402847836716401 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 9.1 7.17 1.42 9.7 6.48 0.07 -11.83 4.36 -10.73 3.06 0.01 -0.19 -0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 1030.524 > <PUBCHEM_SHAPE_VOLUME> 293.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023645: Isohumulone A
