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Showing structure for CHEM006367: MAGNOLOL
72300 -OEChem-10201903373D 38 39 0 0 0 0 0 0 0999 V2000 0.1809 -1.8701 -1.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 1.8703 -1.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -0.3705 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 0.3705 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 -0.6792 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 0.6792 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 0.0219 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 -0.0219 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 -1.4641 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 1.4642 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 -0.2602 1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 0.2600 1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0344 -1.7726 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 1.7726 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0098 -2.1652 -1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 2.1653 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 0.7482 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 -0.7482 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0613 1.9905 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 -1.9906 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 0.8753 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5113 -0.8754 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5361 -1.1371 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 0.1285 2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 1.1369 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 -0.1286 2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 -2.3266 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9695 2.3266 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 -3.0190 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 3.0191 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4587 0.4317 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4589 -0.4317 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 -2.6418 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 2.6421 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 2.6646 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5193 2.3553 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 -2.6647 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -2.3555 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 33 1 0 0 0 0 2 10 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72300 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 11 17 22 6 26 8 23 12 25 24 2 4 19 14 5 9 28 7 20 3 15 16 27 21 10 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.53 10 0.08 11 0.28 12 0.28 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.29 18 -0.29 19 -0.3 2 -0.53 20 -0.3 21 0.15 22 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.45 34 0.45 35 0.15 36 0.15 37 0.15 38 0.15 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 donor 1 19 hydrophobe 1 2 donor 1 20 hydrophobe 6 3 5 7 9 13 15 rings 6 4 6 8 10 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00011A6C00000001 > <PUBCHEM_MMFF94_ENERGY> 51.3295 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 14852754529410148243 11725454 13 15697708225360068121 11961588 58 11959426986961325170 12107183 9 18338797805960692403 12236239 1 18266460003961405518 12403260 363 18059005203064716265 12422481 6 18338797797370757193 12553582 1 17749654226308337010 12714826 92 14635138045294415049 12892183 10 18194402418513412523 13103583 49 17894638032638158985 13533116 47 18117276076336213131 14251758 9 18410573950791712814 14251764 30 16153713085247531442 14294032 229 17988380243087646457 14739800 52 17771900803813495248 15375358 24 15698006257435704912 15527383 91 18040156210240799112 15806764 133 15864343683647575006 15842332 3 18121782999808847606 173720 79 18272372001492437559 17818456 19 18343305833805301120 1813 80 18186523185746513846 19141452 34 18341041956875914530 20645477 70 17533476058052433822 20739085 24 17894640270195040812 21065201 7 17273713141518128270 212916 134 17561645459787488843 21304303 282 16773212047494140215 21403212 168 18199740341608839979 22182313 1 18122624950832464526 22950370 63 17894634742872596874 23175994 123 17095515210447448895 23402539 116 17060048242511720377 23419403 2 17625828166852999502 23557571 272 16198764608154973903 23559900 14 17059516126508442212 23598291 2 18263640834725900358 23622692 88 18410856525280051235 2838139 119 14692566589780111962 495365 180 15984838012132062388 6049 1 15647318805754976183 621550 5 15647052663806237623 7097593 13 18116154552557393842 7615 1 18124593338882034701 77492 1 18122343737848758558 8217 86 8862357839910756513 9862522 239 18341609296475738605 9981440 41 18059584534166044491 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 9.89 2.43 1.74 0 0 0.34 0 -7.38 0 0.85 0 0 -2.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 852.466 > <PUBCHEM_SHAPE_VOLUME> 222.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM006367: MAGNOLOL
