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Showing structure for CHEM009261: Acetic acid, C7-9-branched alkyl esters, C8-rich
22833465 -OEChem-10091909483D 32 31 0 1 0 0 0 0 0999 V2000 -2.3102 0.5431 -0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2233 -1.5790 -0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.6779 -0.4961 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9387 -0.3673 0.5588 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0007 1.1346 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 -0.9593 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 1.9210 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 0.1741 1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 -0.0071 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -1.5340 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3330 -0.3615 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 0.3574 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 0.2000 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 -1.2194 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 1.8037 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 1.7478 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 -1.7625 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 -0.2047 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 2.4948 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 2.5862 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 1.6551 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 0.9920 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 0.5348 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 -0.6166 2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -0.6547 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 -0.5993 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 -2.2373 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 -0.7489 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4329 -2.0730 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 0.9405 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4509 -0.3733 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8105 1.0052 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22833465 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 105 7 164 190 81 57 58 210 151 52 75 172 115 189 11 93 166 80 208 194 104 56 165 153 28 218 76 112 39 173 78 66 148 44 61 71 36 54 14 27 73 136 51 50 182 221 95 212 24 99 103 90 30 180 20 126 217 137 69 9 123 41 13 2 92 150 149 32 193 133 214 108 191 79 207 5 134 10 31 83 8 127 128 181 49 141 97 160 26 220 186 140 130 169 192 23 53 111 35 33 4 45 101 55 17 88 188 84 122 132 106 125 124 116 67 163 110 15 43 121 42 183 29 171 16 19 199 184 174 98 216 206 196 37 18 113 159 77 146 219 48 12 138 156 157 91 38 175 198 195 34 203 117 22 65 94 89 168 64 177 102 152 40 142 223 187 74 213 96 47 158 63 85 222 185 204 202 3 176 72 167 21 119 62 155 86 131 118 205 109 46 179 135 200 143 114 145 209 144 68 139 82 201 70 6 100 215 211 60 170 154 25 178 120 87 147 197 107 162 129 161 59 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 11 0.66 12 0.06 2 -0.57 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 10 hydrophobe 1 2 acceptor 1 7 hydrophobe 1 8 hydrophobe 4 3 4 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 1 > <PUBCHEM_CONFORMER_ID> 015C693900000001 > <PUBCHEM_MMFF94_ENERGY> 15.2506 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.744 > <PUBCHEM_SHAPE_FINGERPRINT> 10751810 167 17604150324738975493 12006461 19 18272091556722504078 124424 183 17060054796663313129 12932764 1 17313094255238121237 13296908 3 18186519942755918281 14252887 29 18408323289471545248 14325111 11 18334858372263731781 14350558 41 18130511859703218950 170605 34 17969502795805069740 177051 138 18343299284206722343 17834072 8 18114739344439613069 18186145 218 17675919919823906813 20231682 184 11602835596360294922 20279233 1 16128658561399135565 20339313 130 18342179955610437580 20645477 70 18334573572882198359 20671657 53 18186801336054631244 20871998 22 18337951178271493244 22169311 14 17561360682239377387 22485316 2 18409727352629390510 2255824 54 17603870035088855348 230 275 10735876218213542082 23382010 3 16588609572760808710 3248919 1 18340194284944796797 42 15 17704071759459112263 449060 23 18335422318391089918 7364860 26 18340487871814152412 8030462 33 16588020182461322325 94968 8 17748829600776343506 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 7.88 1.57 1.16 8.06 0.15 -0.56 -2.4 0.44 -1.04 0.44 -1.19 -0.05 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 431.288 > <PUBCHEM_SHAPE_VOLUME> 150.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009261: Acetic acid, C7-9-branched alkyl esters, C8-rich
