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Showing structure for CDB000772 (Cannabisin M)
132566851 -OEChem-12282220273D 76 80 0 1 0 0 0 0 0999 V2000 3.6219 -2.4156 0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -0.4314 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 1.2075 -1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5281 0.0261 2.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3533 0.0588 0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0885 4.0419 1.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5537 -4.5164 0.4897 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7041 3.3927 0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 2.2900 -0.1488 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1123 -2.7149 -0.8685 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 -1.1908 -0.5881 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9572 -0.0921 -0.1270 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3673 -0.8555 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 1.1859 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 -1.7230 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 -2.6801 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 -0.5631 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2834 -0.8400 -1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8633 3.6450 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 -2.0680 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9046 -3.9721 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -3.3634 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 4.0926 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 -4.3128 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1277 -0.2554 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6216 -0.5321 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0438 -0.2398 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 4.0790 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 -3.7235 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 5.2161 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 2.9293 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 -3.0586 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2888 -2.2341 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5383 -2.9476 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1661 5.2038 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 2.9169 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 -3.5263 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9541 4.0541 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1325 -0.7339 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0826 -0.1195 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0384 0.0384 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9386 1.2673 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8945 1.4251 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8446 2.0396 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 -1.3955 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 0.0762 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 2.1563 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 -0.5844 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 -1.0655 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7473 3.7165 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 4.2873 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 -1.2937 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 -4.7200 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 5.1039 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 3.4510 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -5.3262 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3247 -0.5235 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0616 -4.6094 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6032 6.1170 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 2.0372 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 -2.1859 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7607 -0.0318 3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9444 -2.6006 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3543 -2.4902 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7243 -4.0254 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8841 -2.6013 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8375 0.0212 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4465 6.0961 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 2.0184 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 -1.9120 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3708 -0.7085 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8592 -0.4292 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1186 1.7399 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6068 2.0154 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 4.9105 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4164 3.7662 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 14 2 0 0 0 0 4 25 1 0 0 0 0 4 62 1 0 0 0 0 5 27 1 0 0 0 0 5 67 1 0 0 0 0 6 38 1 0 0 0 0 6 75 1 0 0 0 0 7 37 2 0 0 0 0 8 44 1 0 0 0 0 8 76 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 9 47 1 0 0 0 0 10 34 1 0 0 0 0 10 37 1 0 0 0 0 10 70 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 46 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 25 1 0 0 0 0 17 48 1 0 0 0 0 18 26 2 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 2 0 0 0 0 20 52 1 0 0 0 0 21 24 2 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 28 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 58 1 0 0 0 0 30 35 1 0 0 0 0 30 59 1 0 0 0 0 31 36 2 0 0 0 0 31 60 1 0 0 0 0 32 37 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 39 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 38 2 0 0 0 0 35 68 1 0 0 0 0 36 38 1 0 0 0 0 36 69 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 71 1 0 0 0 0 41 43 2 0 0 0 0 41 72 1 0 0 0 0 42 44 2 0 0 0 0 42 73 1 0 0 0 0 43 44 1 0 0 0 0 43 74 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 132566851 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 242 102 10 214 253 122 152 235 163 191 92 201 127 180 2 120 252 199 200 5 31 119 141 196 32 257 249 45 226 210 133 90 213 174 52 168 130 233 250 182 77 134 110 21 29 79 125 206 188 28 197 8 198 224 40 232 192 144 7 160 86 72 223 164 113 238 246 230 121 30 166 167 142 161 93 176 41 12 251 126 159 89 104 39 234 78 237 203 107 175 217 179 4 74 202 87 85 218 244 88 193 138 248 70 145 9 48 65 149 158 221 139 132 137 116 73 96 68 17 256 245 225 19 181 204 207 240 147 136 208 15 23 140 118 239 155 83 187 195 82 247 177 99 190 25 254 236 34 243 53 211 129 106 262 3 108 153 231 258 169 95 172 205 165 170 194 222 183 37 157 154 156 135 81 36 227 186 184 220 43 22 146 229 76 97 33 14 71 24 260 150 124 54 259 18 185 61 109 143 255 59 128 38 94 131 219 50 189 66 27 13 46 261 55 67 84 209 16 11 56 49 241 63 98 103 151 117 75 148 26 91 228 57 100 115 6 216 60 212 44 105 123 51 173 112 111 171 62 162 58 69 35 101 64 215 80 178 20 114 42 47 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 66 1 -0.36 10 -0.73 11 0.42 12 0.34 13 -0.14 14 0.57 15 0.08 16 0.08 17 -0.15 18 -0.15 19 0.3 2 -0.36 20 -0.15 21 -0.15 22 0.03 23 0.14 24 -0.15 25 0.08 26 -0.15 27 0.08 28 -0.14 29 -0.18 3 -0.57 30 -0.15 31 -0.15 32 -0.14 33 0.14 34 0.3 35 -0.15 36 -0.15 37 0.62 38 0.08 39 -0.14 4 -0.53 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 0.08 47 0.37 48 0.15 49 0.15 5 -0.53 52 0.15 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.15 62 0.45 67 0.45 68 0.15 69 0.15 7 -0.57 70 0.37 71 0.15 72 0.15 73 0.15 74 0.15 75 0.45 76 0.45 8 -0.53 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 donor 6 1 2 11 12 15 16 rings 6 13 17 18 25 26 27 rings 6 15 16 20 21 22 24 rings 6 28 30 31 35 36 38 rings 6 39 40 41 42 43 44 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 44 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 640 > <PUBCHEM_CONFORMER_ID> 07E6CF4300000001 > <PUBCHEM_MMFF94_ENERGY> 114.0548 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.173 > <PUBCHEM_SHAPE_FINGERPRINT> 10462385 3 17695918730347668840 10951579 204 18269575874561011670 11146851 88 18411698782291000285 11456790 92 18040714805398563066 12758862 65 17489871552935615921 13165054 54 17823119148101417954 13347071 3 18342738520328253923 13383665 225 18336848437556506590 14394314 77 18339928117648526977 14395042 24 18261384595024280996 15320467 1 18338238151223132517 15351339 4 18266737081772573337 15406563 228 18409173242415691601 16112460 7 18263645224625393879 19302320 297 18335143115832283419 21223535 225 18341890814064921783 21304303 172 18409169935738480798 4144715 1 17755023338612502346 44802255 64 17560798849601031095 50677037 204 18270125604710603587 9961470 85 18269833293110009640 > <PUBCHEM_SHAPE_MULTIPOLES> 848.58 23.99 8.03 1.23 1.64 5.37 -0.15 -5.62 -0.9 7.81 -0.9 -1.45 0.53 -1.74 > <PUBCHEM_SHAPE_SELFOVERLAP> 1846.888 > <PUBCHEM_SHAPE_VOLUME> 458.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000772 (Cannabisin M)
