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Showing structure for CHEM043866: Habanolide
12410118 -OEChem-10101915203D 43 43 0 0 0 0 0 0 0999 V2000 1.9666 -0.9722 -0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4879 -2.4777 1.3928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 1.8589 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 3.0548 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9103 1.5900 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 3.4602 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 0.4422 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 2.3862 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9486 -0.9144 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 1.8594 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 -1.5117 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 0.9902 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 -2.6896 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 -0.2253 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -2.2155 -0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 -2.5983 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -2.0371 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 2.0481 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 0.9754 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 2.8393 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 3.9195 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 1.3951 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 2.4972 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 4.3404 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 3.7840 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 0.3376 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 0.7223 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 2.8226 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 1.5591 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5246 -1.6168 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9753 -0.8205 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 1.2845 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 2.7055 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -0.7516 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7968 -1.8560 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 0.6405 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 1.6026 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9072 -3.1806 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 -3.4357 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 -0.8626 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1846 0.0902 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 -1.4936 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 -3.3262 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 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 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12410118 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.43 13 0.14 14 0.28 15 -0.29 16 -0.14 17 0.71 2 -0.57 42 0.15 43 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00BD5D0600000001 > <PUBCHEM_MMFF94_ENERGY> 14.006 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18193566566364857481 12038231 1 18123189275386689357 12539773 59 17415295085295646099 12553582 1 18339924814175247369 12596599 1 17630351811076967477 12838862 33 18339346522514469485 13122387 1 17690564087255156929 1420 336 18052826028603452101 14251705 54 18120943801949087465 14251711 518 18340768251173055135 14251745 187 17551233299399969320 14251757 17 17339873788814828454 14765038 42 18056225641432475048 14931854 50 18123190370503026597 17093844 170 17332797756927087313 19026451 147 17266067253549409854 19734167 9 17190641400334045618 19930381 70 16538765720770362231 20621476 7 18339372855348955433 21141583 151 18270978937070779660 21249577 28 18410575097569092822 2803657 2 18268408257072274630 44154327 71 18340494352877162235 526903 126 17548695639642947899 5282274 181 16972813810023307169 57091435 65 18408322177022216314 58250162 1 18340196483862655048 7832392 63 18341897432514215110 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 5.62 4.77 1.02 1.09 0.87 0 0 0.4 -0.56 -0.62 -0.16 -0.34 -1.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 643.762 > <PUBCHEM_SHAPE_VOLUME> 205.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043866: Habanolide
