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Showing structure for CHEM005833: GERANYL PROPIONATE
5355853 -OEChem-10091914553D 37 36 0 0 0 0 0 0 0999 V2000 1.8023 -0.2885 -0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 -0.8515 0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 -1.9027 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 -0.6956 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0938 -1.7564 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9075 0.5809 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -1.7641 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9143 -1.6289 1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6283 1.7454 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 -1.6582 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 2.9257 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 1.9997 1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 1.4700 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 -0.0195 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 1.8434 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9583 -2.8018 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 -2.0747 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5436 -0.6240 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4146 -0.8848 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 0.5350 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 -1.8505 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 -2.4946 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -0.7279 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 -1.5629 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 -2.2136 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6366 -2.0971 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 3.2347 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 2.7040 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 3.7701 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 2.8599 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 1.1620 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 2.2244 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 1.7964 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 1.9702 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4876 1.3617 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 2.9265 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 1.5315 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 20 1 0 0 0 0 7 10 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 11 1 0 0 0 0 9 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 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 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5355853 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 87 61 157 82 12 196 204 47 34 188 91 72 95 117 128 68 206 177 4 198 197 175 161 38 121 50 207 178 162 85 100 195 59 51 29 193 64 163 2 69 127 62 208 9 109 3 17 113 46 76 143 83 155 138 44 15 150 116 125 124 191 26 176 92 37 173 55 104 144 74 14 135 199 189 7 28 152 57 96 86 167 160 30 209 202 99 185 148 164 19 169 171 78 149 115 75 45 90 65 23 42 54 10 81 145 89 182 186 31 18 192 41 106 190 25 122 165 151 159 120 32 130 93 98 181 201 172 24 56 170 103 137 184 58 102 107 40 21 180 105 63 179 5 94 11 80 97 20 73 129 132 200 131 123 22 147 108 8 153 110 67 187 36 43 88 114 119 79 39 166 133 112 158 66 111 194 71 134 53 205 84 101 140 146 27 52 49 203 48 60 35 126 118 142 168 154 139 13 183 77 16 70 136 6 33 141 156 174 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 10 0.42 11 0.14 12 0.14 13 0.06 14 0.66 2 -0.57 20 0.15 21 0.15 3 0.14 4 0.14 5 -0.28 6 -0.29 7 -0.29 8 0.14 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 15 hydrophobe 1 2 acceptor 1 8 hydrophobe 3 9 11 12 hydrophobe 4 3 4 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051B94D00000001 > <PUBCHEM_MMFF94_ENERGY> 11.858 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.393 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18262813985593566508 11221954 11 18339369556307429436 11615756 256 18342182141616876892 12596602 18 16950836037579200840 14123250 116 18059583429705444841 14123255 52 18122626046587727237 14123260 362 18114475542820665764 14251745 187 18340760541701620728 14251764 75 17982178820459691929 14466204 15 18337943486349349106 15442244 35 18336540509164224810 17834072 32 18337952264466274093 18186145 218 18056202366845740454 20510252 161 18338236071736645163 20621476 13 16605464746127571773 21524375 3 18338234856218650279 21652331 79 18410292557514384863 22182937 141 18270409286941859913 22749437 52 18411413973549593764 22959321 54 18410007758148643023 2306618 200 18059303161440405947 23352939 185 17916868066466914459 23402539 116 18339917225406164855 23419403 2 16815169686078370595 23557571 272 18199195164193380543 27216 239 18408611344491023817 3524813 1 18057880432112001528 4028521 119 18335411374940897111 526903 126 18410854335316482001 574716 61 13181890536188096192 5939293 188 17040064343862262077 8050 44 18339359648097504397 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 7.98 3.22 1.07 9.23 1.35 0.37 4.25 0.31 -1.63 -0.1 -0.69 0.08 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 558.641 > <PUBCHEM_SHAPE_VOLUME> 185.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005833: GERANYL PROPIONATE
