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Showing structure for CDB000769 (Cannabisin C)
101631693 -OEChem-12282220263D 79 83 0 1 0 0 0 0 0999 V2000 0.5416 -0.9983 -2.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1631 1.7598 -1.7678 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 2.1442 -2.9131 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0685 -0.3474 0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 -0.6295 5.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 2.1223 5.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9628 -5.7894 1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6294 -1.4492 0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 -1.2625 -1.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 3.2839 -0.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 -0.0274 0.3006 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0515 0.3665 -0.5735 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5009 0.4421 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1269 1.6387 -1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 0.5406 1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 1.5060 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 2.1733 -1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -0.7026 -1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 -0.1722 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7906 1.9423 -1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 2.3674 -1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 -0.3129 2.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 1.9216 1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 0.2649 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 1.3217 -1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 -2.2959 -2.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 0.2145 4.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7436 2.4491 3.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 1.5956 4.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 4.1240 -1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 -3.5792 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7726 3.8962 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 -4.1680 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 2.4709 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 2.8466 -2.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 -5.0898 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 -3.7908 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3355 2.0856 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6565 1.5387 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -5.6344 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 -4.3355 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 -5.2574 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7929 0.7682 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1143 0.2214 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 -0.1639 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 -1.1247 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 0.4596 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 3.0957 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 -0.9936 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7738 2.7693 -2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9539 -1.3895 2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 2.6259 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1975 -0.9218 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 -2.5025 -3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 -1.8946 -2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 3.4043 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 3.5270 3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 3.9574 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 5.1614 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2308 -3.3815 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -4.3184 -2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6125 4.5739 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3999 4.1662 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8429 -1.0558 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -1.5469 4.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1588 3.0626 -2.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7276 3.7565 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 2.5782 -3.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 3.0921 5.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 -5.3897 -2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -3.0738 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8177 2.8023 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 1.8254 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 -6.3516 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -4.0330 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6249 0.4738 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6285 -0.4954 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 -5.4164 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 -1.9574 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 25 1 0 0 0 0 2 35 1 0 0 0 0 3 21 2 0 0 0 0 4 24 1 0 0 0 0 4 64 1 0 0 0 0 5 27 1 0 0 0 0 5 65 1 0 0 0 0 6 29 1 0 0 0 0 6 69 1 0 0 0 0 7 42 1 0 0 0 0 7 78 1 0 0 0 0 8 45 1 0 0 0 0 8 79 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 9 53 1 0 0 0 0 10 21 1 0 0 0 0 10 30 1 0 0 0 0 10 56 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 46 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 47 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 48 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 22 27 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 26 31 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 40 1 0 0 0 0 36 70 1 0 0 0 0 37 41 2 0 0 0 0 37 71 1 0 0 0 0 38 43 1 0 0 0 0 38 72 1 0 0 0 0 39 44 2 0 0 0 0 39 73 1 0 0 0 0 40 42 2 0 0 0 0 40 74 1 0 0 0 0 41 42 1 0 0 0 0 41 75 1 0 0 0 0 43 45 2 0 0 0 0 43 76 1 0 0 0 0 44 45 1 0 0 0 0 44 77 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101631693 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 176 67 65 136 27 58 166 148 162 94 12 11 40 130 172 139 115 97 75 161 69 38 17 1 181 150 53 82 151 116 156 124 137 99 51 114 178 49 55 120 179 138 180 2 108 92 4 21 106 3 80 167 155 15 110 46 113 142 103 160 74 29 119 157 174 25 42 35 175 52 168 68 141 131 47 186 149 126 183 10 146 26 96 112 163 22 64 70 121 105 76 140 93 18 91 123 31 144 39 101 66 33 125 159 184 154 109 95 185 143 128 145 78 170 104 43 7 79 177 83 107 90 134 127 60 77 71 164 98 129 41 16 153 88 13 36 19 44 152 72 30 169 61 24 117 45 132 87 171 56 100 34 9 54 118 135 8 5 182 86 73 89 48 32 102 165 23 173 62 28 133 50 37 85 122 158 81 14 59 57 111 147 20 84 63 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 66 1 -0.57 10 -0.73 11 0.29 12 0.2 13 -0.14 14 -0.12 15 -0.14 16 0.03 17 -0.18 18 0.57 19 -0.15 2 -0.36 20 -0.15 21 0.62 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.3 27 0.08 28 -0.15 29 0.08 3 -0.57 30 0.3 31 0.14 32 0.14 33 -0.14 34 -0.14 35 0.28 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.53 40 -0.15 41 -0.15 42 0.08 43 -0.15 44 -0.15 45 0.08 48 0.15 49 0.15 5 -0.53 50 0.15 51 0.15 52 0.15 53 0.37 56 0.37 57 0.15 6 -0.53 64 0.45 65 0.45 69 0.45 7 -0.53 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.45 79 0.45 8 -0.53 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.4 > <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 donor 1 8 donor 1 9 donor 6 11 12 13 14 16 17 rings 6 13 16 19 20 24 25 rings 6 15 22 23 27 28 29 rings 6 33 36 37 40 41 42 rings 6 34 38 39 43 44 45 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 45 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 998 > <PUBCHEM_CONFORMER_ID> 060EC6CD00000006 > <PUBCHEM_MMFF94_ENERGY> 120.2205 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.155 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 17703226222496909073 11434127 23 17386299795287062673 11578080 2 17700688734074745680 12058002 1 17413916181529389132 14040221 310 17902250128485824916 150020 26 17910371924052240715 15297060 5 18341904008805289121 23516275 137 17973188165259745361 3493558 16 17120569515590096419 3552219 110 16977625780646642756 42626532 9 17473271349443382050 46939830 39 11959731538454634427 > <PUBCHEM_SHAPE_MULTIPOLES> 869.16 9.91 7.39 4.29 1.99 13.85 -7.7 -8.78 6.41 -1.7 1.62 2.56 -2.66 -1.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 1900.086 > <PUBCHEM_SHAPE_VOLUME> 468.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000769 (Cannabisin C)
