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Showing structure for CDB005821 (Cannabichromanone)
186690 -OEChem-10061906143D 52 53 0 1 0 0 0 0 0999 V2000 -0.4807 1.8096 -0.5738 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 -0.8150 2.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 -2.3068 1.9758 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9437 -0.7912 -2.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 2.2407 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5086 1.0739 0.6427 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3029 0.4986 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 -0.0600 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 2.9209 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 3.3243 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -0.2560 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 0.6775 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2771 -0.5735 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 0.4677 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -1.3804 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 -0.6555 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 -0.8735 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 -1.5754 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 -0.2465 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0917 -1.1472 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0541 -0.4346 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1694 0.2231 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 -2.1943 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5195 0.0735 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 1.4326 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 0.0831 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 1.2875 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 3.3557 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 3.7180 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 2.2248 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5643 2.9760 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 3.6576 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 4.1985 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 -1.4266 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9736 -0.1599 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 1.1893 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -1.9509 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 -0.4751 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 -2.4456 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 0.8258 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 -0.6861 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2618 -1.5051 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0264 0.0009 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9532 1.2892 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2175 -0.2278 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8382 -1.7683 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6071 -3.0496 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6348 -2.5320 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 -3.0020 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5138 0.5451 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3022 0.5492 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7810 -0.9822 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 8 2 0 0 0 0 3 15 1 0 0 0 0 3 49 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 14 2 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 186690 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 123 24 172 183 134 79 87 151 158 109 61 175 169 57 64 174 55 82 179 124 72 46 37 117 14 167 5 127 44 170 181 131 39 187 33 144 18 66 63 145 101 4 73 188 121 70 52 164 119 91 30 171 92 159 76 51 184 93 146 68 50 118 138 161 176 142 7 128 23 168 136 147 59 137 108 129 156 110 114 135 71 84 166 120 157 139 28 34 48 41 132 85 163 154 155 160 126 49 140 19 162 62 86 56 81 150 35 178 105 17 149 177 1 26 125 43 21 74 182 90 15 133 13 148 36 165 6 111 186 12 180 83 67 3 42 32 141 115 130 60 102 97 16 185 38 96 77 143 122 58 54 8 10 88 103 116 65 106 173 100 31 80 69 89 94 113 11 9 107 112 152 40 45 99 47 22 27 98 20 153 53 75 29 104 95 25 78 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.36 11 0.09 12 0.08 13 0.06 14 -0.15 15 0.08 16 -0.14 17 0.14 18 -0.15 2 -0.57 20 0.45 23 0.06 3 -0.53 36 0.15 39 0.15 4 -0.57 49 0.45 5 0.28 6 0.06 8 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 donor 1 4 acceptor 3 5 9 10 hydrophobe 4 17 19 21 22 hydrophobe 6 1 5 6 8 11 12 rings 6 11 12 14 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 63 > <PUBCHEM_CONFORMER_ID> 0002D94200000002 > <PUBCHEM_MMFF94_ENERGY> 56.7854 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.7 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 17130691955170573839 10366900 7 18410857659816114682 10930396 42 17825079719421519280 11101153 10 18341897432973618596 11135609 99 14188708893231900157 11315181 36 17386018286562575484 12403260 363 18334577923905810004 12553582 1 18339631292622217571 12788726 201 18339634564701722315 13103583 49 14117518792214095815 13140716 1 17827107252583891154 13540713 5 17972025947104023603 13631057 29 18413385428026024037 13914758 101 15864061053947003998 13941219 33 8935008066510434060 14674994 50 16987716985895673990 14767858 380 18334010614064743798 14787075 74 18412265051626686376 15461852 350 18272094899135060030 16110190 28 10663808694427737586 16945 1 18040722437597243257 17349148 13 18040435460429556168 17980427 23 18114758048621572700 18335252 98 16773802511245773950 19427546 20 18338796719862143021 19489759 90 18335426742771868184 200 152 18409450271667824879 21344244 246 18050282867094058581 21403212 168 9727643804187763871 23402539 116 18408610240230754325 23559900 14 18116155639749135304 283562 15 18337113371548412985 2838139 119 15068618297090662959 3009799 131 18040148535002242430 3633792 109 16878773912424719314 4325135 7 17632860836845994222 4409770 3 17676781975590288163 484989 97 17606127418788008547 497634 4 16988571173464855576 53917941 68 17822854148292251621 563151 97 17750510685140466452 57527295 17 18041262306944989819 5969126 39 18413668015235980997 6328613 192 8862650322799144694 9981440 41 17822867372538254546 999808 66 14261357959615355470 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 15.31 2.62 1.57 29.75 2.06 0.31 -6.05 -7.84 -3.71 0.31 -1.49 -0.49 -0.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 974.437 > <PUBCHEM_SHAPE_VOLUME> 269 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005821 (Cannabichromanone)
