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Showing structure for CHEM031579: 10,11-Dihydro-6-oxoatlantone
101289687 -OEChem-09042109023D 39 39 0 1 0 0 0 0 0999 V2000 2.5705 -2.0271 -1.4146 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9399 0.6068 1.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 0.7769 -0.0236 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4019 0.0500 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 1.3588 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 1.8403 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 -1.0083 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 0.3560 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 -0.7554 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 1.8884 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 -1.2819 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 0.1663 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 2.9377 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2473 0.8794 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 -1.7503 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 -2.0890 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7404 -1.9484 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 0.0207 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 0.7142 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 -0.4444 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 1.6934 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 2.2265 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 0.5646 2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 2.6813 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7930 -1.2849 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1574 0.1782 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2854 0.7450 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1916 3.5174 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 2.5598 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 3.6573 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -2.7339 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9695 -1.8417 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 -1.4615 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9753 -2.0527 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 -3.1406 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 -1.7285 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5628 -1.9924 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6676 -1.3910 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8932 -2.9708 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 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 6 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101289687 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 159 235 111 149 113 36 246 247 34 61 248 193 47 110 233 211 119 137 225 201 243 207 236 146 135 70 198 202 217 46 42 162 175 94 79 222 33 129 208 39 85 64 177 82 128 214 54 50 134 190 91 218 176 245 173 210 183 232 127 22 251 45 180 141 132 195 51 164 174 238 125 163 228 227 55 65 229 126 99 28 234 209 38 181 169 182 63 153 89 139 73 86 120 224 244 52 204 103 138 188 136 84 197 194 48 100 69 215 37 102 143 106 60 170 66 130 253 96 44 17 145 101 150 168 226 205 112 187 58 157 133 216 53 2 121 108 23 252 16 231 41 131 151 107 118 220 221 18 78 152 239 115 117 88 230 219 109 213 203 6 178 148 242 56 57 196 206 171 49 122 27 15 62 199 184 29 156 68 191 154 144 241 200 19 192 43 160 80 186 10 123 155 92 250 249 161 95 25 90 167 72 166 114 158 3 223 77 147 67 40 212 83 185 93 13 237 30 240 7 142 81 140 76 189 5 172 179 35 98 75 105 32 97 71 12 165 59 116 4 74 14 31 87 104 124 9 8 11 24 20 21 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 10 -0.14 12 0.06 13 0.14 14 0.49 15 0.14 2 -0.57 23 0.15 24 0.15 3 0.14 4 0.06 5 0.14 6 -0.28 7 0.49 8 -0.29 9 -0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 3 11 16 17 hydrophobe 6 3 4 5 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 166 > <PUBCHEM_CONFORMER_ID> 06098ED700000001 > <PUBCHEM_MMFF94_ENERGY> 27.6573 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 11471102 22 17274533231427278616 11578080 2 17023726979853342436 117890 22 18272937093843417903 12202030 40 18198625441097313828 12363563 72 18186803582148272011 12400797 245 18343580771783355750 12553582 1 18262537930237412783 12633257 1 18130510717115149410 13083527 12 18191855923840676580 13764800 53 11239993490666035125 14178342 30 18129954355710189923 14251705 54 18123475135715218619 14251764 38 11525461795162883555 14350558 41 18270402823026589737 17834072 14 18339912788551285045 19107657 9 10663816364759130835 19141452 34 18340770321822091017 20361792 2 17967543358520273357 20621476 91 18191000397174108514 20626108 58 18336252544280686763 20645477 70 18044653350791166191 20671657 53 18259981608910949941 21452121 199 18409167752787753645 21524375 3 9511468805401681657 21731516 1 18114477703004800329 23559900 14 18272080617324854289 24859131 72 18342731892967213454 251288 83 18271520991839123986 3797600 57 16199308878947433240 5207 123 18409721877295109775 568465 68 17632284641192242074 59391676 29 18268429221198114009 7364860 26 18194406825229622269 76465 3 18262227838009829170 81228 2 17898578574590454028 8988823 20 17417522648898933113 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 7.62 2.83 1.29 3.42 0.65 -0.01 -6.5 -0.97 0.22 0.81 -0.64 0.1 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 675.184 > <PUBCHEM_SHAPE_VOLUME> 200 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031579: 10,11-Dihydro-6-oxoatlantone
