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Showing structure for CHEM029892: 13-Hydroxymarasmene
14433050 -OEChem-03242302073D 40 43 0 1 0 0 0 0 0999 V2000 1.8819 -1.3935 1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 -0.3749 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9653 0.1024 1.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 -0.5465 -0.2487 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7266 0.6719 -0.5081 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6130 -0.2108 -0.7586 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2430 0.4035 -0.2159 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3216 -1.7967 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -0.8875 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 -1.0928 0.0334 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1800 1.9955 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 -0.8896 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1103 1.1272 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -2.0921 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 2.1325 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5766 0.2788 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 1.5642 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 1.0082 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 0.8311 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7463 -0.3201 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 -2.6818 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 -1.6485 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4877 -0.0167 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 -1.6543 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 -2.0413 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4814 2.0957 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 2.8466 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 -0.7064 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 -1.1527 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 -2.9396 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -2.4066 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 3.0452 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 1.1820 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 -0.5721 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8374 1.7815 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 1.3296 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 2.4846 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 1.2155 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 1.6364 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1746 0.0287 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 18 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 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14433050 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 18 30 2 24 6 14 26 25 19 17 8 28 21 9 3 11 20 7 12 27 29 16 23 4 22 15 10 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.56 10 0.56 11 0.14 13 -0.28 15 -0.29 16 0.28 18 0.42 2 -0.56 3 -0.68 32 0.15 40 0.4 6 0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 5 1 4 6 9 10 rings 5 2 6 10 13 18 rings 6 4 5 6 11 13 15 rings 6 4 5 7 8 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00DC3B1A00000001 > <PUBCHEM_MMFF94_ENERGY> 63.04 > <PUBCHEM_FEATURE_SELFOVERLAP> 41.553 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17988924526269121700 10967382 1 18340200774297528852 10980938 120 18408884044664899620 11086676 242 18337678520456647896 11132069 177 18341321241424234592 12202030 40 15864342524075028603 12251169 10 18341338850615964481 12382932 28 18343016696680416724 12491281 212 18272099343381757824 13140716 1 18268993261899272408 13172582 1 18342742901084034869 13221675 6 18409730685508116526 14144814 61 18341326768635649110 14787075 74 17896896536589720800 14993402 34 18342730806361190597 15309172 13 18343023255121922951 15375462 189 18334011687853702706 15775835 57 18409168830834717749 16945 1 18412827971372652028 17844478 74 17749394766896076733 18186145 218 18131637776800460844 18981168 100 17488168490743116337 21267235 1 18410858789071071598 21501502 16 18197218267913628340 22112679 90 18268408253057109178 23184049 59 18340778056662428673 2334 1 18124310772957263548 23402539 116 18271794697525918964 23419403 2 14854704101112795503 23557571 272 17056935666648299391 23559900 14 18201715151219599404 2748010 2 17693096258091128742 3286 77 15864360176401053980 34934 24 18337379479237886684 353137 74 17908130328616425495 427121 178 16053825709881744003 528886 8 18201718453047136806 568465 68 17677352591632427897 63268167 104 18409726296083292372 6992083 37 18342459257085575349 74978 22 18341603854292959309 7832392 63 18342738545939938356 90525 40 18342735191691767287 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 5.54 2.13 1.16 0.08 0.14 0.31 0.68 0.6 -0.1 -0.3 -0.63 -0.23 -0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 769.606 > <PUBCHEM_SHAPE_VOLUME> 190.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029892: 13-Hydroxymarasmene
