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Showing structure for CDB000408 (Cannabidiorcol)
16657068 -OEChem-12282220033D 41 42 0 1 0 0 0 0 0999 V2000 -1.3053 0.9412 -2.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 -1.3285 1.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 0.8813 0.4831 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7729 0.0158 -0.6118 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9843 0.8051 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.6366 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -1.3074 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 -1.6178 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -0.1892 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 2.3151 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 -2.9617 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 0.2884 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1018 -0.8551 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 2.8555 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 3.0693 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 0.1005 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4571 -1.0435 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4193 -0.5657 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8683 -0.7666 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 0.5032 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 0.5272 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 1.4200 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 1.1992 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -0.9454 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5326 -0.6666 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 -2.0408 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 -2.8544 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 -3.6287 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 -3.4482 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 2.2836 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 2.7931 2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 3.9046 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 4.1039 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6983 2.6876 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7777 0.4708 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 -1.5641 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 1.1993 -2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 -1.7579 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 -1.7103 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 -0.7894 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4709 0.0499 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 37 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16657068 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.53 10 -0.28 11 0.14 12 0.08 13 0.08 14 0.14 15 -0.3 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 -0.53 26 0.15 3 0.14 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 4 0.28 6 0.14 7 -0.29 8 -0.28 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 1 2 donor 6 3 4 5 6 7 8 rings 6 9 12 13 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 10 > <PUBCHEM_CONFORMER_ID> 00FE2AAC00000001 > <PUBCHEM_MMFF94_ENERGY> 41.2163 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17329172658289586641 104564 63 18058742294952337248 11582403 64 16171635245071558565 11640471 11 16844449525473596913 12236239 1 16917350346156232902 12507560 14 18272374139758682935 12633257 1 18042956760698319496 12716301 132 17242139445540775589 13134695 92 18131061636870929513 13140716 1 17983287428832442600 13538477 17 16558466499823654327 14289901 80 18128543854613028979 14817 1 12507089609593075836 14866123 147 17330842318288550715 15219456 202 18334007328308864357 15375462 175 16660637449566587787 15375462 478 17703795786446186833 15422964 175 18340770338748869366 15848702 151 18411981364931702719 16945 1 18338801229060202269 17876694 64 16988295200256810315 1813 80 17559695957484813206 18785283 64 18118687853223686224 19049666 15 18188759553056876165 19591789 44 16467002138718110371 20645476 183 17131272510078545615 21041028 32 18200878374666528729 21296965 67 18339925909280891146 21501502 16 18050283966426201447 23175994 123 18337677425197659366 23419403 2 18265593468761706204 23526113 38 18117533194241768444 23557571 272 17676205762682267660 23558518 356 17975986362881976850 23559900 14 18189336943107058493 2748010 2 18268696230624771244 31174 14 18337390547305012671 3286 77 18410013256197405319 3729539 64 17901419941203480756 495365 180 18126279981166161761 7364860 26 18339365295868800136 77492 1 16917344852882440527 81228 2 17979924808900313856 8272917 22 18271256018132039113 > <PUBCHEM_SHAPE_MULTIPOLES> 379.27 6.2 2.92 1.48 4.32 1.58 0.22 -3.66 -0.47 -3.01 -0.27 0.64 0.35 0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 798.259 > <PUBCHEM_SHAPE_VOLUME> 213.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000408 (Cannabidiorcol)
