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Showing structure for CHEM045437: o-(1-methylheptyl)phenol
86767 -OEChem-10101916243D 37 37 0 1 0 0 0 0 0999 V2000 1.9090 0.1751 -2.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0035 -1.6099 -0.2654 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4121 -1.6471 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 -0.5621 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 -0.6928 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6697 0.4080 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7518 -0.3226 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8176 -2.8237 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1066 0.3101 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 0.4930 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 -0.0035 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0142 1.4163 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 1.6716 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6908 1.1751 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 2.0125 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8801 -1.7264 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 -1.5575 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 -2.6281 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 -0.6401 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 0.4317 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 -0.6356 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -1.6745 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 0.3639 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 1.3872 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 -3.7541 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 -2.8607 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -2.8114 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5305 -0.6592 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 0.3411 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 -0.6409 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6415 2.3998 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0742 1.3938 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0257 1.2961 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 2.3337 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 1.4408 2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 2.9302 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 0.8717 -2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 86767 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 117 120 19 100 142 173 23 73 159 137 17 46 108 30 28 16 27 24 157 143 44 122 147 36 151 58 180 54 139 163 152 150 91 88 101 7 10 50 51 145 70 9 187 193 144 13 113 14 129 68 148 155 111 179 181 84 125 119 77 192 186 134 172 18 90 166 89 121 41 131 5 93 154 87 168 190 33 102 167 4 37 98 188 115 35 15 185 34 175 183 127 62 171 158 110 31 80 107 45 136 184 53 170 149 71 2 59 138 174 178 78 79 176 64 164 169 25 103 48 66 60 105 92 74 106 161 22 76 21 56 177 189 114 61 112 153 86 160 109 118 8 52 42 32 3 156 133 43 82 141 95 29 124 83 140 39 26 40 191 69 11 55 116 47 123 165 126 130 72 146 67 20 94 128 38 104 96 81 12 49 182 75 132 85 6 135 97 57 63 99 162 65 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.53 10 0.08 11 -0.15 13 -0.15 14 -0.15 15 -0.15 2 0.14 30 0.15 34 0.15 35 0.15 36 0.15 37 0.45 7 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 donor 1 12 hydrophobe 1 8 hydrophobe 3 2 3 4 hydrophobe 3 5 6 9 hydrophobe 6 7 10 11 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000152EF00000001 > <PUBCHEM_MMFF94_ENERGY> 23.6688 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.471 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 228 18409164402681354435 10498660 4 18272375316890763761 12633257 1 15502930951770355121 13965767 371 18041265668954979204 14170010 4 18341609261789063034 14178000 15 18056200159327911522 14251758 9 10665495298600302543 14252887 29 8502368927824133375 15061688 2 17273399785421133640 15210252 30 18412833503286222841 15342816 4 9655313552340213472 15885798 251 8286206059054161151 17868525 174 17758109298900634641 1798214 55 18411982502844705209 18186145 218 17988378051657481571 19752476 56 17775291538542877673 21452121 103 18336819806338938843 231179 274 18131071579667160512 23419403 2 17905296587047573106 23557571 272 17987241221285697919 23559900 14 18041004973520858371 23590187 173 18412543210967570865 3060560 45 16128654171541885620 32948 21 12750968685289896587 449060 62 18412546505149269665 495365 180 18343015571626124387 5104073 3 18334299726395095059 5374978 207 15936411122515390477 54040823 5 9007057985235906720 7364860 26 18341612568913939182 7808743 9 18119814865490141772 94968 8 10159700213451539649 960060 61 13254795746522506617 > <PUBCHEM_SHAPE_MULTIPOLES> 302.82 9.37 2.31 1.34 20.5 0.94 -0.31 -6.17 0.43 -1.84 0.21 -1.48 -0.36 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 599.267 > <PUBCHEM_SHAPE_VOLUME> 181.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045437: o-(1-methylheptyl)phenol
