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Showing structure for CDB000398 (Cannabichromenic acid)
92448135 -OEChem-12282220013D 56 57 0 1 0 0 0 0 0999 V2000 -1.6824 0.4679 -1.4309 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 3.2418 1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 3.1485 0.6549 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 1.1054 1.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 1.1575 -1.1143 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8757 0.0935 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8001 2.2796 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 0.8578 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4474 1.8997 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 1.7169 -2.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 -0.5059 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8564 0.4782 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 -0.2999 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 2.6325 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6283 0.1484 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 -1.6729 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 1.5170 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 2.2268 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 -2.4123 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 -1.5538 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 -3.7587 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 1.8648 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3383 -2.8614 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8695 -4.4804 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 -3.4305 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3131 -3.8605 1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8748 0.5228 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 -0.7054 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7038 2.8269 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 0.9215 -3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7457 2.4490 -2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 2.2021 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 0.2578 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 -0.9255 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 -0.4561 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 0.2753 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 3.4588 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 -0.6622 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 -2.2929 -0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -1.5395 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5056 -2.5681 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3455 -1.7928 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0447 -1.1886 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 -4.3910 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 -3.6070 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -4.6749 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 -5.4408 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -3.8877 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 3.2995 2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -4.1707 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9054 -3.9339 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 -2.6949 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9145 -4.2962 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7811 -4.6659 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9986 -3.3983 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 3.3754 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 18 1 0 0 0 0 2 49 1 0 0 0 0 3 22 1 0 0 0 0 3 56 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 14 2 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 20 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92448135 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 46 79 51 37 86 26 12 65 81 85 43 11 4 55 57 14 61 67 47 30 60 71 19 45 28 35 72 20 3 73 31 9 68 29 49 83 10 50 58 5 41 16 22 88 70 44 18 87 66 40 80 74 6 23 62 39 34 42 24 36 63 76 13 8 7 1 59 78 21 82 75 32 15 33 84 52 54 27 48 53 17 77 25 56 64 69 38 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 11 0.14 12 -0.14 13 0.14 14 -0.18 15 -0.15 17 0.09 18 0.08 2 -0.53 20 -0.29 22 0.63 23 -0.28 25 0.14 26 0.14 29 0.15 3 -0.65 37 0.15 38 0.15 4 -0.57 43 0.15 49 0.45 5 0.42 56 0.5 7 -0.29 8 0.08 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 3 23 25 26 hydrophobe 3 3 4 22 anion 4 13 16 19 21 hydrophobe 6 1 5 7 8 9 14 rings 6 8 9 12 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 35 > <PUBCHEM_CONFORMER_ID> 0582A58700000002 > <PUBCHEM_MMFF94_ENERGY> 66.9311 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.833 > <PUBCHEM_SHAPE_FINGERPRINT> 11135609 12 18407761443161214832 11552529 35 17701262679513365407 11796584 16 17969491629042691234 12293681 25 18192129685841561991 12633257 1 17986419753156113075 13103583 49 17986139399055200931 13140716 1 17844808083900064840 14866123 147 18267033752359544611 14950920 106 17988659483800713883 15422964 175 18267022941621275285 15510800 12 18335412478532026139 17909252 39 18337403720144562666 1813 80 17606405603956205509 20681677 274 18412267215983988460 20775530 9 18114185220159272931 221490 88 18412546500891492044 23466295 7 18263654986986239859 23559900 14 18335978671380551644 2838139 119 10447382960336284219 316301 35 18408889520849013562 3737641 26 18267877240100770702 463206 1 18049163259414823466 484985 159 18120948213255092547 5104073 3 17845931827543102841 5486654 36 18197222447043264968 6371380 46 18050847719802621501 6376802 90 18115571656971756812 8863177 126 18410300198462288134 9709674 26 18411689976664103349 > <PUBCHEM_SHAPE_MULTIPOLES> 511.59 11.5 5.73 1.55 5.37 5.55 0.3 15.65 -1.09 1.81 -1.86 -0.99 -0.62 4.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 1062.064 > <PUBCHEM_SHAPE_VOLUME> 292.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000398 (Cannabichromenic acid)
