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Showing structure for CHEM023469: 8-Carboxymethyldihydrochelerythrine
13946324 -OEChem-03242304573D 51 55 0 1 0 0 0 0 0999 V2000 4.1123 -1.4184 -0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2436 -1.2898 -0.8054 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1912 0.7290 0.1033 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8128 0.7165 -0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6274 -3.2570 1.9935 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 -3.7245 -0.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 -0.7167 -0.8642 N 0 0 1 0 0 0 0 0 0 0 0 0 1.2674 -1.1515 -0.2746 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2064 0.0219 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6307 0.4058 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 1.4519 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 1.3036 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -1.8920 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0555 0.4915 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 -0.1757 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 1.6668 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 -0.7707 -2.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 2.5810 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 2.3698 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 2.6917 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 -0.5494 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 0.8959 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 2.1674 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0347 1.8009 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 -0.3827 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 -3.0508 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 0.7640 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4465 -0.5766 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9644 -1.9555 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4317 0.8537 -1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 -1.8603 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 -2.2835 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -1.2098 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5543 -0.0379 -2.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -0.5754 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1653 -1.7659 -2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1597 3.4022 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 3.3841 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 3.5919 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 -1.4849 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 3.0129 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4863 2.6952 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0034 -1.1690 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0627 -0.4611 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0120 -1.8064 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 -3.0327 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 -1.5263 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 -4.0077 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5022 0.6639 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2955 1.8696 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0221 0.1261 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 29 1 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 22 1 0 0 0 0 4 30 1 0 0 0 0 5 26 1 0 0 0 0 5 48 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 26 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 16 20 1 0 0 0 0 16 24 2 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13946324 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.36 10 0.1 13 0.06 15 0.08 17 0.37 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.08 26 0.66 27 0.08 28 0.56 29 0.28 3 -0.36 30 0.28 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 48 0.5 5 -0.65 6 -0.57 7 -0.84 8 0.51 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 5 6 26 anion 5 2 3 25 27 28 rings 6 10 11 14 16 18 20 rings 6 14 16 21 24 25 27 rings 6 7 8 9 10 11 12 rings 6 9 12 15 19 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 00D4CDD400000001 > <PUBCHEM_MMFF94_ENERGY> 128.7119 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.259 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18334573551444317461 10165383 225 18040719182217507884 10906281 52 18198645348070387700 1100329 8 18267862955239653449 11007060 377 18341341088568914944 11135609 187 18334294271138106504 11421498 54 16917078711482425883 11488393 25 17344931619079467127 11963148 33 18130499812352493207 12107183 9 17693662515264671001 12236239 1 18412262813563603261 12788726 201 18272093777531657424 13140716 1 18198899206919491120 13533116 47 18335980887810334770 14341114 328 18341895156334113273 14787075 74 18411699889379634831 14790565 3 18411700967390091337 14931854 50 18410854352137434717 15131766 46 16155697872194395124 15196674 1 18343301444391013129 15927050 60 17338990163201531868 16114785 44 15111932763093161465 16993438 75 18042693986695732683 17909252 39 17344927212927993182 17980427 23 16298675996804493461 18681886 176 17917987312773148073 19591789 44 18411978035804371784 20028762 73 18272083855841263966 21033648 29 17896020148508314724 21267235 1 18272939349207643925 21421861 104 18193279581619891593 22393880 68 18265048033653081125 23522609 53 18126316140407085000 23559900 14 18268988868390847904 3004659 81 18411981381832276364 3178227 256 18336838558440518537 335352 9 18410857690229194572 3383291 50 18411413978530928786 350125 39 18413670197153408436 392239 28 18410022048058900699 404807 14 15691572805160477494 4058900 60 18113618933010513329 4073 2 18189055450697297417 4258327 124 17242190139540729532 4340502 62 18260546748859855339 484989 97 18192440881200916851 5104073 3 18201999902264983689 5486654 2 18409732884552419181 59755656 215 18272655644725902908 59755656 520 18259980509283687078 6138700 20 18342460335428594556 > <PUBCHEM_SHAPE_MULTIPOLES> 577.19 12.65 3.34 1.17 2.43 1.71 -0.22 -1.77 -2.44 -0.66 1.46 -0.17 0.57 -0.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 1294.838 > <PUBCHEM_SHAPE_VOLUME> 305.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023469: 8-Carboxymethyldihydrochelerythrine
