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Showing structure for CHEM016640: Clopamide
2804 -OEChem-09292112563D 42 43 0 1 0 0 0 0 0999 V2000 5.1780 0.8149 -0.5619 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 -1.7769 -0.0832 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0952 2.5349 0.8071 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 -2.6892 -0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 -1.7872 -0.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 0.5150 0.1213 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 0.4097 -0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 -1.9606 1.5708 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 0.3720 -1.1837 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3671 -0.4190 1.1455 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5709 -1.0834 -1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3516 -1.8855 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0957 -2.0574 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 0.9923 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 -0.2593 2.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 1.4765 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 1.2977 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 0.0216 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5549 2.4145 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 -0.1455 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 2.2475 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 0.9675 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 0.9637 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4108 -0.1452 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1861 -1.1552 -2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 -1.3935 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 -2.2389 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8187 -2.5221 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1682 -1.8941 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 -3.0868 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6138 0.4545 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3849 0.9908 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8855 2.0342 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 0.7843 2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5989 -0.5910 2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1378 -0.8570 3.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1241 -0.4289 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.8476 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 3.4172 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5444 3.1254 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 -2.5933 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 -1.9754 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 16 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 16 1 0 0 0 0 7 37 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2804 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 32 33 9 12 5 18 28 4 10 16 27 6 15 24 30 3 26 25 17 14 8 7 2 29 11 31 20 22 34 13 21 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.18 10 0.27 16 0.54 17 0.09 18 -0.15 19 -0.15 2 1.45 20 -0.01 21 -0.15 22 0.18 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.42 42 0.42 5 -0.65 6 -0.55 7 -0.42 8 -0.98 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 6 17 18 19 20 21 22 rings 6 6 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00000AF400000001 > <PUBCHEM_MMFF94_ENERGY> 26.9571 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.538 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18342742935433412359 10764073 3 17610094212259724001 11595378 159 16487260979799242810 12553582 1 18340779147536701098 12596599 1 17988938759580179647 12596602 18 17059778952056353235 12788726 201 18129661890229336257 13224815 77 18202565111233727019 13544653 18 18410296916922261412 13911987 19 17758970606815470733 13944108 23 16530009696163360837 14251757 17 17894352210885506499 14576447 43 18341891935230149132 14787075 74 17774161352828749592 15183329 4 18342729694898747005 15375462 189 18059863920981423185 15537594 2 18200324319500394951 18186145 218 17313099756980684889 200 152 18342175604571358733 20281475 54 18272092703357309865 20645477 70 18408320003642137684 21033650 10 14852168360710530308 21315764 371 16558167393753323982 221490 88 18408890663220039366 22393880 68 18337386144784335790 235170 7 16950564414967381678 23557571 272 17168145688930593661 23559900 14 18410003347418040880 23596394 208 18114179756933809750 23598288 3 17917158186669661105 2838139 119 15358847650386105270 3004659 81 18335695014259527430 312425 83 15285645343952314270 339767 52 18272640234499425438 46194498 28 17678454388678664677 463206 1 18124874818280793839 4921388 177 16588029043458648875 5161694 15 17676200265160947733 59682541 52 18268686429994549759 9709674 26 18188208801116478603 > <PUBCHEM_SHAPE_MULTIPOLES> 425.92 10.67 2.8 1.45 0.43 0.44 -0.56 2.95 2.69 1.72 0 -1.65 0.36 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 865.712 > <PUBCHEM_SHAPE_VOLUME> 249.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016640: Clopamide
