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Showing structure for CHEM025478: Clovene
10102 -OEChem-03252317023D 39 41 0 1 0 0 0 0 0999 V2000 0.0810 -0.6947 -0.5223 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7747 0.6243 -0.0919 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1367 0.4335 -0.2786 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1806 -0.2680 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 0.3082 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 1.4024 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 -1.7328 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 1.6379 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 -0.6180 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4886 -1.3372 1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -1.2955 -1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -0.8032 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 0.9612 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6826 -0.1302 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1412 1.5119 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 1.2894 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 0.4065 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 -1.1401 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 2.3757 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 0.9004 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 -2.0517 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 -2.6461 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 1.9958 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 2.4721 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2197 -1.3755 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 -0.1576 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 -2.2400 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 -0.7257 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -2.0973 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 -1.1520 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0746 1.4459 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 1.6958 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 0.1496 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 -0.9958 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7444 -0.4030 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 0.6800 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 2.3686 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 1.2686 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 1.8325 -1.3385 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 7 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 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> 10102 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 0.14 11 -0.29 12 -0.29 29 0.15 30 0.15 5 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 3 5 14 15 hydrophobe 5 1 2 5 11 12 rings 6 1 2 3 4 6 8 rings 6 1 3 4 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000277600000001 > <PUBCHEM_MMFF94_ENERGY> 61.3109 > <PUBCHEM_FEATURE_SELFOVERLAP> 21.808 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17676761041481115657 10948715 1 17968084301140209421 12138202 97 18335699481157435927 12423570 1 12075347853458594231 12491281 212 17274834514608503465 12932764 1 17313115132836919548 13024252 1 12107775333221298071 13571099 52 18341032056580275037 13581323 91 17022625282060220841 13764800 53 18336275620791795376 144361 1 17916867898219027280 14817 1 9130296088378234306 15219456 202 18339936973095475246 15309172 13 17988651851506346774 15775835 57 17240484693214494540 15852999 172 18114739335332927719 15881359 60 18057878228793577067 16945 1 17846493759657547369 17844478 74 18268168567895637969 18186145 218 18263645074169890493 20201158 50 18342459218357023039 21947302 44 18341613663892859230 22802520 49 18127715754362666742 230 275 18271803489055045670 23402539 116 18115005451680551229 23419403 2 17250034196952812703 23493267 7 18334020509980344096 23559900 14 18335421223834052650 25 1 18191867829880067061 2748010 2 18341907280726161558 369184 2 17748821938333076249 5084963 1 18129106627892243244 528886 8 17703776033680595959 59915604 170 18271517616031921461 63268167 104 17632860823528477914 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.53 1.72 1.43 0.29 0.06 0.11 1.19 -0.3 -0.05 0.18 -0.02 -0.32 0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 657.637 > <PUBCHEM_SHAPE_VOLUME> 169.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025478: Clovene
