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Showing structure for CHEM031526: epsilon-Muurolene
520461 -OEChem-09042108583D 39 40 0 1 0 0 0 0 0999 V2000 0.1197 0.3409 0.4799 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5481 -0.2351 0.2861 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8704 -0.7748 0.9373 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5579 -1.4386 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 1.0988 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 -0.1630 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 0.8137 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7959 -1.9904 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 -2.5287 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8082 0.6425 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 1.6502 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 2.0258 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9670 0.2124 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8391 -2.6052 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 2.9515 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1593 1.0564 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 -0.6061 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 -1.1328 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -1.8973 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 -1.1261 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 0.4321 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 1.9142 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 0.5070 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9923 -0.9395 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 1.1579 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 -2.9483 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -3.3497 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 1.1288 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0556 -0.0174 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6615 1.7315 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 2.7198 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 2.5996 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 -0.3070 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7173 0.9970 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 -0.4854 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 -2.2811 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 -3.4755 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3432 3.6674 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 3.3302 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 520461 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 10 5 3 4 7 8 6 2 12 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 10 0.14 11 -0.28 14 -0.3 15 -0.3 3 0.14 36 0.15 37 0.15 38 0.15 39 0.15 5 0.14 8 -0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 7 12 13 hydrophobe 6 1 2 3 4 8 9 rings 6 1 3 5 6 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 0007F10D00000001 > <PUBCHEM_MMFF94_ENERGY> 30.5252 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.27 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18049158861135677551 10967382 1 18338798884097807260 11132069 177 18270398433300877680 12138202 97 18335133168138931988 12423570 1 12973873828112626563 13140716 1 18194127532037736904 13380535 76 18335698282845508506 13464514 151 17761777260769008436 13897977 150 17975696091343070357 14614273 12 18342739675410985019 14648413 74 17759804741245781145 14817 1 12768930697566389035 15219456 202 18191876625587759368 15490181 7 18410291376324739754 15775835 57 18411706477891251898 16945 1 18411414003445169922 18186145 218 18056484945676596804 19868273 325 18047751782436127440 20511035 2 17898584085075088711 20871998 184 18335430100950990465 21296965 12 18114173082496746093 21501502 16 18191020097534713337 21524375 3 18043802100498845217 21947302 44 17975972068571504045 2334 1 17978516664832408208 23388829 49 17115509000317133041 23402539 116 18054498381463248991 23419403 2 17181141688426123906 23526114 1 18051128090566081108 23559900 14 18201444641484221790 238 59 17977077108070506813 241688 4 15744721895297090507 25 1 17832428600646018789 2748010 2 18192159187259800237 5255222 1 18341897406670201074 6333449 129 18411135882843185685 69090 78 18411980265008267547 7364860 26 17762329219864111581 81228 2 17979067515905304498 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.58 3.14 0.96 3.13 0.3 -0.12 -1.91 0.01 -1.44 0.68 -0.22 -0.06 0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 626.673 > <PUBCHEM_SHAPE_VOLUME> 178.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031526: epsilon-Muurolene
