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Showing structure for CHEM020124: Dihydroisocodeine
5492898 -OEChem-10091914403D 45 49 0 1 0 0 0 0 0999 V2000 1.7204 0.7153 1.1996 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 3.5686 0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 -1.4199 0.6012 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 -0.4747 0.5068 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.6237 0.6666 0.6062 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6868 1.1203 -0.3988 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5813 1.5913 0.8607 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5603 -0.1267 -0.7344 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3398 0.2318 1.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 -0.4853 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 1.8302 -1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0001 2.4500 -0.3535 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7247 -1.2984 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 2.9707 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 -0.8201 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 -1.4549 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 -0.4380 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 -1.4733 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5484 -2.4718 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3376 -1.4391 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 -2.4710 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5832 -0.7716 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 1.8686 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 2.2378 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3091 0.1801 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8009 1.1148 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 -0.1698 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 2.2348 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5249 1.1417 -2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 1.8810 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 -1.0870 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 -2.2504 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 3.5216 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 3.6997 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 -1.8051 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 -0.8984 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9396 -2.4735 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 -1.1919 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9775 -1.5365 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 -3.2636 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 4.0784 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 -3.2754 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 0.2829 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 -1.2733 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 -0.8324 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 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 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5492898 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.36 10 -0.14 12 0.28 13 0.14 15 0.27 16 -0.14 17 0.08 18 0.27 19 -0.15 2 -0.68 20 0.08 21 -0.15 22 0.28 3 -0.36 4 -0.81 40 0.15 41 0.4 42 0.15 5 0.14 7 0.28 8 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 5 1 5 7 10 17 rings 6 10 16 17 19 20 21 rings 6 4 5 6 8 9 15 rings 6 5 6 7 11 12 14 rings 6 5 6 8 10 13 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 0053D0A200000001 > <PUBCHEM_MMFF94_ENERGY> 87.2138 > <PUBCHEM_FEATURE_SELFOVERLAP> 52.788 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18123464986395813671 10948715 1 17323793366369766549 12035758 1 18192992617612140737 12403814 3 18339074900366380450 12423570 1 12288611761697154341 12592029 89 17903083561776402641 13027679 85 17988351594458478177 13140716 1 18128526261847002026 133893 2 17827957149202260825 14142880 1 17985547749708346976 14181834 199 18267596869209885831 144361 1 18198033989645840867 14787075 74 18041008370671099986 14817 1 13014251369481085933 14955137 171 18058468615135456066 16945 1 17264387221414583715 17357779 13 18268975527973811911 17492 54 18117860977882724164 1813 80 18341347620760134070 19868273 325 18264773168451352884 21029758 27 18410294713709462166 21304303 282 16814286318447066556 22182313 1 18267276825596116696 22907989 373 17834414327715401702 2334 1 17839162349378617950 23419403 2 17968640709826719653 23493267 7 17900816046746057314 23557571 272 18119537535546755422 23559900 14 17168427167817019602 2748010 2 18197470992585020192 576247 118 18117304495954988203 5845 1 11104007223760995433 6442390 28 17184479711603508193 7364860 26 18266462185884244465 81228 2 17685238091505872649 > <PUBCHEM_SHAPE_MULTIPOLES> 430.16 5.21 3.25 1.48 1.35 2.3 0.16 -3.29 0.8 1.3 -1.14 -0.69 0.08 0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 962.744 > <PUBCHEM_SHAPE_VOLUME> 227 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020124: Dihydroisocodeine
