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Showing structure for CHEM030680: 8-Oxodiacetoxyscirpenol
131752136 -OEChem-03252312353D 51 54 0 1 0 0 0 0 0999 V2000 -0.3633 2.0651 -2.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 2.4561 0.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1027 -0.6165 -0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 1.6353 2.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 -2.1019 -0.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 0.2431 -0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7349 -1.3364 1.8541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 -3.8093 1.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 0.0921 -0.7881 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0691 1.4971 -1.2727 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6576 0.1258 -0.0527 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2653 2.3091 -0.0457 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9215 -0.0311 0.2993 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7715 1.8534 -2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 1.4278 0.7052 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6465 1.2471 1.0362 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8546 -0.9778 -1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8232 0.3946 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -1.2434 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 1.6505 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1573 0.6111 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 1.3541 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9221 -1.2392 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 1.7418 1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 -3.3740 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1140 -1.8031 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 -4.1715 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 3.3106 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 -0.6111 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 1.0841 -3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 2.7307 -2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2897 1.6770 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 0.8754 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 -0.8404 -2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -0.9529 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 -1.9859 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6644 1.3211 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9425 -0.3891 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -1.6926 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -1.1347 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 2.2173 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8466 1.0012 2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1099 0.8509 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 2.3013 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 2.3738 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7890 -2.5367 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7654 -2.3031 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6764 -0.9962 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5358 -4.2475 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5666 -5.1793 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 -3.6975 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 21 2 0 0 0 0 7 23 2 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752136 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 2 6 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.3 10 -0.04 12 0.38 13 0.28 14 -0.05 15 0.28 16 0.42 18 0.06 19 0.28 2 -0.56 20 -0.29 21 0.49 22 -0.12 23 0.66 24 0.14 25 0.66 26 0.06 27 0.06 3 -0.43 30 0.1 31 0.1 4 -0.68 41 0.15 42 0.4 5 -0.43 6 -0.57 7 -0.57 8 -0.57 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 11 16 18 20 21 22 rings 8 2 9 10 11 12 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 07DA60C800000001 > <PUBCHEM_MMFF94_ENERGY> 97.1903 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.687 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18270966726368013201 10906281 52 17604159206884545301 10948715 1 14548473482257938809 11578080 2 18044102249925002093 12633257 1 17696771960344722867 12930653 34 18342175557379485873 13140716 1 17910670191918406019 13149001 5 17686323283638785334 13583140 156 18130787802477625009 14223421 5 18337667516607978011 14787075 74 17771904106394834321 14863182 85 18194136311325923175 15209289 33 18200034074437803450 15664445 248 17894641373890697549 16945 1 18340207509138759513 17492 54 17315661726426448188 1813 80 18115586100988652821 19591789 44 18343023298330299054 200 152 15719378573210431664 20028762 73 17697319873397225031 20775438 99 17684324483881126895 20775530 9 18263374594431354971 20905425 154 18269847423362034806 21285901 2 17895460484932576343 21330990 113 18337112357725095376 22956985 138 18115010902095160530 23419403 2 18120651327898839437 23557571 272 17894910689941476645 23559900 14 18188207581076845414 2818148 4 18055651528900703354 392239 28 18129384971711312250 465052 167 17459750513417449963 469060 322 17974260390955060647 5845 1 17313679156795863973 59554788 62 18186807941851683845 70251023 43 18196357140442030919 81228 2 17545018860228418338 9981440 41 17763974269706212376 > <PUBCHEM_SHAPE_MULTIPOLES> 508.69 6.76 3.95 1.97 2.02 4.8 -0.64 1.32 2.32 -2.3 -0.07 0.63 -0.85 1.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 1094.385 > <PUBCHEM_SHAPE_VOLUME> 275.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030680: 8-Oxodiacetoxyscirpenol
