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Showing structure for CHEM022621: 5'-Hydroxymethyl meloxicam
54738103 -OEChem-03252323133D 37 39 0 1 0 0 0 0 0999 V2000 -1.8993 1.7443 -0.1449 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 1.1278 -0.0270 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 2.9269 0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 1.8493 -1.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 -2.5139 -0.7967 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 -2.3428 0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0109 1.2038 -1.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 0.7338 0.7652 N 0 0 2 0 0 0 0 0 0 0 0 0 1.6416 -0.1457 0.1389 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -1.4273 0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 0.7223 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -0.6628 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 -0.5865 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -1.2395 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 1.3015 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 0.7696 2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -1.4742 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -1.1341 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7131 0.4739 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5534 -0.9101 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 -0.3092 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 0.1927 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 -1.1376 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7279 0.8375 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7272 2.3781 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 1.7936 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 0.1584 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 0.3937 2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 -2.5582 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7097 0.9049 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4275 -1.5548 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 0.8199 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7946 -2.8214 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 -1.9463 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5140 0.1534 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7734 1.7381 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8910 1.6174 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 5 14 1 0 0 0 0 5 33 1 0 0 0 0 6 18 2 0 0 0 0 7 24 1 0 0 0 0 7 37 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 9 32 1 0 0 0 0 10 21 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54738103 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 12 25 13 9 14 22 19 21 3 24 10 18 2 17 20 4 8 7 15 16 5 6 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 1.45 10 -0.57 11 -0.01 12 0.03 13 0.21 14 0.05 15 -0.15 16 0.36 17 -0.15 18 0.62 19 -0.15 2 -0.08 20 -0.15 21 0.44 22 -0.14 23 0.08 24 0.46 25 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.37 33 0.45 34 0.15 37 0.4 4 -0.65 5 -0.53 6 -0.57 7 -0.68 8 -0.68 9 -0.49 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 9 donor 5 2 10 21 22 23 rings 6 1 8 11 12 13 14 rings 6 11 12 15 17 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 8 > <PUBCHEM_CONFORMER_ID> 03433CB700000001 > <PUBCHEM_MMFF94_ENERGY> 59.7807 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.783 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17907294704708318663 10595046 47 18408602539729036498 10730089 173 18412544323158177334 10968037 39 18408884053460634135 11578080 2 16735212822527305247 12011746 2 18271794719391099991 12107183 9 17616245889110984298 12236239 1 18260264135901641882 12390115 104 17987809501093327177 12596602 18 17023183851321191024 12788726 201 17346602924045169347 13533116 47 18131349666542844046 14790565 3 18413390925895555121 15196674 1 18410290293982184751 15575132 122 18114457877409421341 18335252 98 18334300893772098419 19489759 90 13334732423293485311 200 152 18059852857050534754 21267235 1 18340487876541551855 221357 26 18202282507382432496 2297311 6 17988929980482059160 23352939 185 18272932730394165369 23402539 116 18413099576572740287 23559900 14 18130780218087399240 3004659 81 18410573943267901818 335352 9 18341606037259816191 34797466 226 17489593402885746676 350125 39 18410572890267502840 3545911 37 18342175579418376114 4073 2 17894917369069815970 4325135 7 18412544318620649540 474 4 17749113300820328982 497634 4 18201726115395939016 5104073 3 18336543828635764947 5364581 5 11820142065647370342 542803 24 17822008727156059838 5486654 2 18413387648619243287 59755656 215 18202006517094854902 59755656 520 17385718127808714946 > <PUBCHEM_SHAPE_MULTIPOLES> 457.32 14.86 2.25 1.04 18.68 0.11 0.31 2.28 -3.2 -1.16 -0.13 0.04 0.37 -0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 963.912 > <PUBCHEM_SHAPE_VOLUME> 257.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022621: 5'-Hydroxymethyl meloxicam
