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Showing structure for CHEM026119: Patchoulene
101731 -OEChem-03252305433D 39 41 0 1 0 0 0 0 0999 V2000 -0.9722 -0.8844 0.0609 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6237 0.3689 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1715 1.4651 0.3762 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4366 -0.7045 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 -0.7318 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 0.8214 1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 1.7429 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 0.4683 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 0.3659 0.2901 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5410 -1.8398 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 -2.2267 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 0.6144 -2.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1711 0.3116 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 -1.1010 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 1.3299 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 2.4069 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7585 -1.1745 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4254 -1.1476 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 1.1016 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 1.1455 2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 2.3186 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5578 2.3572 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9241 0.5268 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 -2.3475 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -2.5753 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -3.0645 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -2.3445 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0995 -2.3356 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 -0.1659 -2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5186 1.5765 -2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 0.6278 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2720 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5063 -0.4532 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6482 0.0935 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6763 -1.5491 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -1.1797 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 1.2400 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 2.3671 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 1.1348 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 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> 101731 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 0.14 10 0.14 5 -0.28 7 0.14 8 -0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 2 12 13 hydrophobe 5 5 8 9 10 14 rings 8 1 2 3 4 5 6 7 8 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> 00018D6300000001 > <PUBCHEM_MMFF94_ENERGY> 51.2116 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.241 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18410288121018896455 10948715 1 17967806116097891645 11206711 2 18193835083609566934 12138202 97 17749378300054728239 12423570 1 13006215326866996409 12491281 212 18270971145683470209 12524768 44 18337116657251206602 13024252 1 15502376725005963321 13299463 15 18264757929981246366 144361 1 18187919629262974345 14614273 12 18188767370177001318 14617773 55 17702658848315196377 14817 1 12147207608465348311 15001771 113 17983862460418149499 15557651 10 17677594407229318933 15775835 57 18333731355501784084 15906896 17 17417823803067588955 16945 1 18340752841025432853 17844478 74 17822307767926597041 18186145 218 18043519526173914029 19837323 101 14978827650633514385 200 152 18201146702642597862 20653085 51 18041835091434489717 21501502 16 18262225720369392854 22344851 262 17968092083562687455 23236772 104 17846502555671435688 2334 1 17836642303008151568 23419403 2 14639103094825473639 23559900 14 18272375326251006844 25 1 17466779381763235285 2748010 2 18339082700132504490 369184 2 18411700958847603680 5084963 1 17701812185543650723 528886 8 18341599430365770595 63268167 104 18412263943366543720 77492 1 17703789176328007337 8030462 33 17988925565672325864 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.17 1.95 1.39 2.41 0.55 0.07 -0.46 0.68 0.24 0.04 -0.94 -0.27 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 662.656 > <PUBCHEM_SHAPE_VOLUME> 168.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026119: Patchoulene
