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Showing structure for CDB000585 (Citronellyl acetate)
6999975 -OEChem-12282220193D 36 35 0 1 0 0 0 0 0999 V2000 -3.0016 0.2701 -0.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 0.6027 1.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 -1.2731 0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5847 -1.5823 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -0.6800 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 -0.3853 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0828 -2.5576 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 -0.2855 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 0.7367 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 0.9960 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1319 2.1414 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9686 0.1038 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 0.6760 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0947 1.2369 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 -0.5469 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3679 -2.0210 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 -2.3517 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 -1.3888 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 0.2165 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 -0.7292 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 0.0026 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -3.2955 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 -3.0118 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 -2.3572 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 -1.1609 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 0.4564 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 1.4137 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 1.7703 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9078 2.7718 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 2.7714 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5174 -0.1359 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 -0.8547 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6550 0.6180 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3355 0.4682 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6347 2.1034 -1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0217 1.5582 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 13 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 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 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 14 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 M END > <PUBCHEM_COMPOUND_CID> 6999975 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 245 113 76 73 69 180 152 56 137 178 98 68 199 226 225 33 114 71 243 185 109 188 189 40 59 134 60 72 206 210 223 203 111 174 216 140 194 204 115 153 1 215 167 198 219 218 217 7 158 95 117 74 162 165 22 24 110 4 184 240 97 31 244 182 193 166 191 99 154 8 197 55 3 171 133 237 19 62 155 84 177 200 66 23 42 127 10 96 234 187 229 175 34 205 20 209 61 12 51 122 108 78 195 5 13 18 159 53 80 242 25 90 26 83 192 220 63 107 112 168 142 47 156 139 91 88 145 147 164 28 86 141 238 236 136 102 214 130 58 181 16 123 179 87 37 232 30 196 92 231 131 213 6 17 172 212 170 161 43 118 186 77 11 36 89 183 135 241 81 149 39 120 190 104 14 103 46 239 79 235 224 44 48 32 49 157 54 144 41 35 128 201 116 106 38 202 143 85 150 126 230 169 173 233 75 105 148 176 45 93 151 121 65 221 207 21 138 125 228 227 50 64 119 222 15 9 82 208 70 57 27 163 146 100 94 124 211 52 132 101 29 160 67 129 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.43 10 -0.28 11 0.14 12 0.14 13 0.66 14 0.06 2 -0.57 27 0.15 6 0.14 8 0.28 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 7 hydrophobe 3 10 11 12 hydrophobe 5 3 4 5 6 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 006ACFA700000002 > <PUBCHEM_MMFF94_ENERGY> 14.8778 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.302 > <PUBCHEM_SHAPE_FINGERPRINT> 11543360 7 17060337427086381799 12006461 19 10737283545620450436 122479 349 18339360898133362990 12596602 18 15792021099034338420 12616999 72 15410896236451431884 13955234 65 18191308165809171403 14123255 352 18411135878748990324 14123255 52 18409444778404744231 14251732 14 16343122741467534765 14251764 30 13768473225375888336 14252887 29 9223223036065861622 14455015 7 9583514343793321261 15061688 2 18341326790506033330 15342816 4 11383843662227506076 15531645 54 18409731738656150062 17834072 32 18196657513137433708 18186145 218 18338813229415358519 193927 3 9511460056647940197 19782 4 18335698355881181533 20281475 54 8718564821446983206 20374829 77 11023830548016163357 20724930 31 9439403527867260204 20871998 22 9079119947018516110 20871999 31 15482667996584950173 212847 35 18408605868719172004 212916 134 18188198892600559762 21401589 2 18197496431454788616 21452121 103 18262511485997170714 21524375 3 18410857650788628502 231179 274 18409446968574347076 23402539 116 18411693314064318846 23402655 69 17632580469960380812 23500284 214 18337957895294512530 2916195 48 18341045310823269224 328317 168 18272930552660804621 351380 180 18201998837545506168 42 15 13479134592441442589 474 4 18341895220579501840 5352402 22 12901533625274231064 59682541 52 17489038041606600228 83771 10 10665220467310192694 94968 8 9583520915003483308 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 10.91 2.08 1.13 5.63 0.71 0.05 -8.05 0.17 -0.91 0.69 0.11 -0.01 1.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 513.267 > <PUBCHEM_SHAPE_VOLUME> 174.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000585 (Citronellyl acetate)
