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Showing structure for FDB021029 (8-Methyldihydrochelerythrine)
101673184 -OEChem-03242304553D 48 52 0 1 0 0 0 0 0999 V2000 4.0654 -1.8823 0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2857 -1.7259 -0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1892 0.5027 0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 0.2005 0.0309 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -1.3170 -0.2841 N 0 0 1 0 0 0 0 0 0 0 0 0 1.2272 -1.5412 0.4296 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6371 -0.0426 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 -0.3956 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 1.0970 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 0.9037 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 0.1000 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 -1.7632 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6168 1.4091 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -0.6296 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 2.3616 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -1.8810 -1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 1.9403 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 2.5151 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9545 -0.9993 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 0.4166 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 1.6003 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 1.6989 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 -0.7719 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8295 0.4945 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4728 -0.9099 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 -2.7116 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 1.3305 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -2.4736 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 -0.8730 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 -2.5838 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 -2.0179 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 3.2624 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 -2.9450 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5367 -1.3735 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 -1.8041 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 2.9572 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1755 3.5207 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5951 -2.0234 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4419 2.5945 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 2.5627 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0418 -1.1928 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0870 -1.1070 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -3.7501 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 -2.4461 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 -2.6234 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6879 0.9765 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5355 2.0839 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5095 1.7476 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 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 18 1 0 0 0 0 13 21 2 0 0 0 0 14 20 2 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101673184 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 4 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 14 0.08 15 -0.15 16 0.37 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.56 26 0.28 27 0.28 3 -0.36 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.84 6 0.51 7 0.1 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 2 3 23 24 25 rings 6 11 13 19 21 23 24 rings 6 5 6 7 8 9 10 rings 6 7 9 11 13 15 18 rings 6 8 10 14 17 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 060F68E000000002 > <PUBCHEM_MMFF94_ENERGY> 123.6682 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.976 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18339632456616715480 10050765 1 18266741269191944628 10090160 65 17967249814711438483 10906281 52 18339380603722924425 1100329 8 18265051529703465425 11488393 25 17630343942760977974 11578080 2 17024572409852729005 11963148 33 18339918324501606879 12107183 9 17762056540853706225 12236239 1 18408603660594259272 12788726 201 17131841928205378656 12838862 33 18338779200263150917 13140716 1 17837201941700296688 14341114 176 18409453557354937395 14341114 328 18334854996229455419 14787075 74 18261110806904244121 14790565 3 18411986892111721869 15131766 46 15649042922715445100 15196674 1 18410855417242026209 15927050 60 17550667059496623221 17492 89 18268147557106173054 17980427 23 15140967205669180799 1813 80 17458065945328369996 18608769 82 18339358673329799784 18681886 176 18272363226288761185 19591789 44 18411980234758945151 200 152 18412823586538174777 20028762 73 18339919320954858490 20261772 1 18131063857532292143 20691752 17 17459483164878267200 21267235 1 18410862078815365149 21279426 13 18265050241408579269 22393880 68 18042400227420672197 23402539 116 18201433722453690981 23559900 14 18053660279062333367 2871803 45 18187362112691199881 3004659 81 18259983786338289976 335352 9 18339080492192325661 34797466 226 17489313018197785060 350125 39 18411698789947680504 3545911 37 18410573998400583780 392239 28 18114474439030012379 4073 2 18040722505952762259 4258327 124 16589168189387582620 4325135 7 18409167727049228245 4340502 62 17385724707513463314 465052 167 18413393128834002327 5104073 3 18270396083895874960 5486654 2 18334860545100478058 59755656 215 18410296917270258830 59755656 520 17531240708053423234 9709674 26 18335708234137215851 > <PUBCHEM_SHAPE_MULTIPOLES> 527.19 13.67 2.66 0.89 3.31 0.06 0.1 0.47 -0.45 -1.19 -0.14 -0.26 0.51 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 1187.757 > <PUBCHEM_SHAPE_VOLUME> 279.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB021029 (8-Methyldihydrochelerythrine)
