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Showing structure for CHEM027035: 1b-Furanoeudesm-4(15)-en-1-ol acetate
131751288 -OEChem-09042104503D 42 44 0 1 0 0 0 0 0999 V2000 2.7111 0.8555 -0.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 1.8370 -1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6437 -0.0476 0.6352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5067 0.1292 0.5410 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3519 -1.1669 0.8725 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9698 -0.2832 0.1841 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1423 0.9573 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -0.8172 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 -1.3705 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 -2.1965 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 1.0421 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -2.5925 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 0.1998 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6150 0.9822 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 0.6044 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -2.7413 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6563 1.6003 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9551 0.0779 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 0.8395 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 2.0904 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 -1.6433 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -0.6879 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 0.5061 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 1.9793 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 -0.4051 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -1.7157 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 -0.9709 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -1.6738 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 1.9101 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 1.4314 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 0.4950 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 -3.0811 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 -3.3227 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 -2.4908 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 -3.4663 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3934 2.2105 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0947 -0.9771 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8954 0.1608 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8440 0.6256 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 2.1450 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 2.0737 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 2.9635 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751288 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 17 24 8 10 18 4 23 5 25 22 20 9 2 19 3 11 15 27 16 6 21 26 14 7 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.43 10 -0.28 12 0.14 13 -0.18 14 -0.04 15 -0.18 16 -0.3 17 -0.01 18 0.18 19 0.66 2 -0.28 20 0.06 3 -0.57 34 0.15 35 0.15 36 0.15 5 0.14 6 0.28 7 0.18 8 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 5 2 13 14 15 17 rings 6 4 5 6 9 10 12 rings 6 4 5 7 8 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 1 > <PUBCHEM_CONFORMER_ID> 07DA5D7800000001 > <PUBCHEM_MMFF94_ENERGY> 41.4579 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.521 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18342465867130310993 10863032 1 18261956245536581867 10871710 139 17469617655519883476 10922049 32 18335138678629477778 10948715 1 18334573525247037782 12119455 92 18408880724560240818 12236239 1 15213023751798430217 12403814 3 18262805201651806715 12423570 1 18192452954353972786 12592029 89 18334294228267386506 12670546 56 17312811684976321480 13140716 1 18119536676300257409 13583140 156 17168406200039680166 13965767 371 16012114529222703869 14787075 74 18341893030388618095 15219456 202 18263647273182407879 16945 1 17834115247525533443 17357779 13 17769921691483715927 18186145 218 18198914621118584180 18222031 100 11963392946698227944 20344682 1 18334860519778963221 204376 136 18413110575841274422 20645477 56 18338799030596440648 21524375 3 18335136488127552666 22182313 1 18337973219638013591 23227448 37 18265617765496941524 23402539 116 17895188931071466103 23419403 2 17832468294781436539 23557571 272 17532389573339697397 23559900 14 18190738627233239562 238 59 18123158274550130781 25 1 18202843240462478288 2748010 2 18265916703489118910 3323516 105 18341338773259210551 350125 39 18054511571555143635 4175511 318 18339365274678748300 4340502 62 18202571683008547515 458136 41 18271531909466999447 495365 180 17981300332401540485 5104073 3 18115595816652952785 633830 44 17916314839823416557 69090 78 18408602578040772722 81228 2 17691101044235444675 > <PUBCHEM_SHAPE_MULTIPOLES> 393.98 7.83 2.54 1.21 2.45 1.54 -0.24 -4.9 0.06 0.5 0.91 -0.33 -0.13 0.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 840.869 > <PUBCHEM_SHAPE_VOLUME> 219.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027035: 1b-Furanoeudesm-4(15)-en-1-ol acetate
