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Showing structure for CHEM027897: Dehydronuciferine
821347 -OEChem-03252308323D 41 44 0 1 0 0 0 0 0999 V2000 2.1674 1.8827 0.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9015 -0.1174 0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 -2.6743 -0.0115 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1898 -0.9884 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 -2.0120 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 -1.3299 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3589 -3.4543 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -3.6307 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 0.3752 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 1.4181 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 -0.2850 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 1.0642 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -1.7117 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 0.6310 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 -0.3917 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 -3.0624 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 2.8062 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 2.0577 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 3.7841 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7916 3.4090 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 2.2077 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 0.0220 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 -3.7487 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 -4.1028 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 -4.6606 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 -3.4881 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 -0.5163 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8898 -2.5117 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4663 -4.1494 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -2.6306 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 -2.7524 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 3.2129 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1746 1.7839 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 4.8363 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5721 4.1625 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 1.5278 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 3.2133 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 2.2389 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1051 0.8266 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 -0.9187 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 0.2734 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 6 1 0 0 0 0 3 8 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 9 2 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 821347 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 11 -0.15 13 -0.15 14 0.08 15 0.08 16 0.37 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.28 27 0.15 28 0.15 3 -0.84 32 0.15 33 0.15 34 0.15 35 0.15 5 -0.14 6 0.1 7 0.14 8 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 cation 6 10 12 17 18 19 20 rings 6 3 4 5 6 7 8 rings 6 4 5 9 13 14 15 rings 6 4 6 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000C886300000002 > <PUBCHEM_MMFF94_ENERGY> 110.7112 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.626 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18269530846719817128 10411042 1 18122065578946412206 10967382 1 17618219507829067641 1100329 8 18337960111956540585 11578080 2 17059191800146952739 12173636 292 18337670793858176260 12403259 226 18271524320602386634 12553582 1 17833274494507408103 12788726 201 18260829358046062386 13140716 1 18411412934035210865 138480 1 16825025136408210383 14022347 108 18046626977914971562 14178342 30 18336809945336743962 14790565 3 18195263134287179209 15042514 8 18408888446753560403 15081414 286 17835248113848400139 16087824 20 18410295801438552725 16945 1 18339356353577935402 19591789 44 18050291357969809983 20510252 161 18270116945302154120 20739085 24 17978259332204979195 22182313 1 18196925789367757836 2255824 54 17401207772489240407 2334 1 18266738171818572939 23366157 5 17321840650845775835 23419403 2 16387845595337483772 23558518 356 18334011731056693584 23559900 14 17476360973112530756 238 59 16743928517708968789 2748010 2 18268706293506142782 3091708 16 9200562105553908339 350125 39 18410581690333440249 352729 6 18410007711135994341 3886686 26 17904444504122376746 394222 165 17608383346011673208 5939293 188 16897359816177587391 59554788 170 18197224860904809470 7364860 26 17474103198830129001 81228 2 18194685001681440793 84936 182 17766829538099694392 9709674 26 18343581811387078310 9981440 41 18191303775803234778 > <PUBCHEM_SHAPE_MULTIPOLES> 436.03 5.7 5.25 0.76 2.37 3.04 -0.01 -3.8 0.97 -2.65 -0.57 0.43 -0.22 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 976.198 > <PUBCHEM_SHAPE_VOLUME> 233.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027897: Dehydronuciferine
