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Showing structure for CHEM029904: Marasmone
14433031 -OEChem-03252311163D 38 41 0 1 0 0 0 0 0999 V2000 2.2816 -1.2599 0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 0.0585 -0.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 -1.0661 0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 -2.7887 -0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 -1.5479 2.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 -0.5092 0.1443 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8718 0.5473 0.7894 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1104 0.1120 -0.7869 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0900 0.9874 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 1.7563 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7865 -0.2681 -0.7180 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3321 -0.7633 -0.6585 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7037 1.3880 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 -1.6012 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 -1.1716 -1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0058 -1.1489 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 2.1408 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 1.9396 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1328 1.7518 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 1.4431 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 0.0501 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 0.2090 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 1.4965 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 2.6449 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5924 0.0363 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 -1.6184 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 -0.6881 -2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3642 -2.0764 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 2.9906 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 2.2205 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 2.8704 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 1.2147 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7868 2.7515 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 1.8880 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 1.8916 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7902 1.9552 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1875 -0.6014 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 11 1 0 0 0 0 3 38 1 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14433031 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 16 12 1 17 11 8 2 10 18 9 13 7 14 15 5 3 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.14 11 0.28 12 0.56 13 -0.28 14 0.45 15 0.06 16 0.66 17 -0.29 2 -0.56 20 0.42 29 0.15 3 -0.68 38 0.4 4 -0.57 5 -0.57 6 0.12 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 9 18 19 hydrophobe 5 1 6 8 12 16 rings 5 2 8 12 13 20 rings 6 6 7 8 10 13 17 rings 6 6 7 9 11 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 00DC3B0700000004 > <PUBCHEM_MMFF94_ENERGY> 60.8682 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.763 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18411695457311144898 10863032 1 18411144610348769005 10948715 1 18336841804935004181 11578080 2 17829847076573223948 12423570 1 15533081312934656050 12491281 212 18339090366469649988 12654903 92 17989205919377742380 12808571 1 18333455334869808095 13132413 78 18119219836831642560 13140716 1 18342173306769026553 13172582 1 18198614441522415017 13221675 6 18270965755588995975 13299463 15 18336828688031022772 141345 1 14685322942783299784 14251745 187 17910106155338583432 144361 1 18270120239526245560 14787075 74 17538012746229113427 14817 1 11588401508047176770 15775835 57 18335147461774580589 15852999 172 15430038755508240691 16752209 62 18060124420002342613 16945 1 18126281080408646964 18186145 218 18409736123184860748 18981168 100 17774422980238975489 19765921 60 18260836994476542528 20691752 17 18045762727721385831 22112679 90 18268133289139861218 22344851 341 18408597072061634552 22802520 49 17982452907827668236 2334 1 18341889714452611837 23402539 116 18059574638260284908 23419403 2 17617404086797340016 23559900 14 17774720858481656038 238 59 17758924084214621469 25 1 18187375306920468876 2748010 2 18270667740809630081 296302 2 13326856642910042116 298252 57 18270692977805073570 353137 74 18264480848814251197 528886 8 17987523619284725217 549884 4 18412541037292236428 90525 40 18270964548819204469 9981440 41 17691119762172867456 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 4.47 2.48 1.47 0.19 0.11 0.42 -0.8 -1.04 0.32 0.14 -0.1 0.16 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 848.845 > <PUBCHEM_SHAPE_VOLUME> 202.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029904: Marasmone
