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Showing structure for CHEM026114: Cedranoxide
6427485 -OEChem-03252317593D 37 40 0 1 0 0 0 0 0999 V2000 2.4315 -0.7331 0.7644 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 0.4040 -0.2479 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7845 -1.1023 -0.5663 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2287 0.0516 -1.1315 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7029 -1.3496 -0.7414 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0235 0.9375 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0053 0.4766 0.1203 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4503 0.4983 -0.3266 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3349 0.8122 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7480 -1.7854 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 1.2729 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 -0.7617 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 -1.7774 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 1.2729 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 1.7834 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 -1.2867 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 0.0009 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 -2.0694 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1806 2.0101 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 0.7455 -2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7576 0.3728 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 0.0001 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 1.6493 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 -1.9660 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 -2.7477 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 2.3344 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 1.2209 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 -1.1718 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1164 -0.5271 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -1.9753 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 -2.6838 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 1.5300 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 0.6795 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 2.1973 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1637 1.7843 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0166 1.9034 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 2.6551 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 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 17 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 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 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6427485 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.56 13 0.28 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 5 1 4 5 7 13 rings 5 2 3 8 10 12 rings 8 2 3 4 5 6 7 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0062135D00000001 > <PUBCHEM_MMFF94_ENERGY> 82.8365 > <PUBCHEM_FEATURE_SELFOVERLAP> 21.506 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18334857216537669114 10948715 1 18408888459791300008 12251169 10 18262512598356686306 12382932 28 18408042892394462713 12423570 1 7996038433128411254 12491281 212 18186528712673299140 13024252 1 13335552706323274508 13027679 85 17400354551487574938 13571099 52 17703210837443532377 13581323 91 18261111906769254209 14817 1 9148396738789732878 15775835 57 18341337785311133371 16945 1 18268983361688249582 18186145 218 18126571111503725245 19010151 120 16154822638408429565 20511035 2 18270950280684821246 20525323 117 18334855064880451047 21501502 16 18410567371176180375 22344851 262 18040721389097591684 22344851 341 18335143059543949930 23388829 49 18046062928502423199 23419403 2 16900127372801562032 23493267 7 18272382953015360264 23559900 14 17988931107008754500 241688 4 16758610240334052754 25 1 18129665184321246953 2748010 2 18337681819170989751 369184 2 18333445447965888391 528886 8 18041837427922871022 53812653 166 18343586265199592257 7364860 26 18341899528600699910 > <PUBCHEM_SHAPE_MULTIPOLES> 302.82 4.22 1.9 1.14 0.56 0.32 -0.07 -1.14 0.42 0.3 0.2 -0.22 -0.15 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 667.389 > <PUBCHEM_SHAPE_VOLUME> 169.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026114: Cedranoxide
