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Showing structure for T3D4825: Ilepatril
9824131 -OEChem-10201915363D 58 60 0 1 0 0 0 0 0999 V2000 5.1118 1.0853 -0.1081 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -1.8925 -1.3996 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 -1.2932 -2.1558 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6607 0.0295 -2.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 0.1506 1.8587 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 1.4395 -1.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 -1.3160 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 -0.4736 -0.1314 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 -0.5690 1.2235 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2945 -1.3274 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 -1.9979 -0.8126 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4102 -1.8286 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8288 -2.6983 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 0.9091 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 -0.2439 0.2969 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3993 -1.2509 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 1.1873 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 1.6868 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 -0.9682 -1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6003 1.5498 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 3.0566 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8019 2.9054 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7807 3.6608 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -0.2532 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -0.5374 0.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0954 -1.5955 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4357 -1.9062 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 -2.9071 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 1.9623 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 3.4359 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 -0.5747 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 -2.2082 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -0.7298 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 -2.7438 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6294 -3.0787 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 -3.5892 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9700 -0.9940 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1239 -2.4154 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 -0.4275 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 1.8679 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 1.3293 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4337 1.0091 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 -0.7791 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 3.6651 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 3.3659 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 4.7153 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 -0.8982 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3017 -1.2355 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 -0.6299 -2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0973 -1.0351 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 -2.2320 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9651 -2.7047 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 -3.3040 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3885 -2.7670 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 -3.6684 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8945 3.8773 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 3.6133 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1665 3.9210 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 29 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 49 1 0 0 0 0 4 19 2 0 0 0 0 5 24 2 0 0 0 0 6 29 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9824131 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 27 21 13 7 11 20 26 23 9 8 22 16 24 14 18 5 12 4 19 15 3 10 25 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.37 11 0.36 14 -0.14 15 0.36 16 0.57 17 0.14 18 -0.14 19 0.66 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.57 25 0.29 29 0.65 3 -0.65 30 0.06 4 -0.57 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 49 0.5 5 -0.57 6 -0.57 7 -0.66 8 -0.73 9 0.44 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 26 27 28 hydrophobe 3 3 4 19 anion 6 14 18 20 21 22 23 rings 6 7 9 10 11 12 13 rings 7 7 9 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0095E78300000001 > <PUBCHEM_MMFF94_ENERGY> 80.1844 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.82 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 15837599331125021976 10670039 82 18339374062519953276 11595378 159 18270972335415576764 12107183 9 18047754793740978602 12422481 6 17986979421802148971 12553582 1 18198063788329283659 12788726 201 18201158853126125373 13140716 1 18409736118921795184 13224815 77 18411704304880354212 13583140 156 17387134178293791873 13911987 19 18193833971287066103 14840074 17 17985281900186506165 15131766 46 16373861808934926165 17492 89 18335146388560413858 17844677 252 18408890641956504754 1813 80 17773035478427212975 18927931 339 18341336621296374966 21033648 29 15574715802879789452 21236236 1 18201712921060733123 21864079 5 18340781402653267348 22907989 373 18411694418019126469 23227448 37 18339088094453523645 23558518 356 18335143076855376218 23559900 14 18187916305559985930 23598288 3 18272088292420434012 312423 11 18334018306730562978 404807 14 16088344846912402864 460360 51 18201163148304749406 497634 4 17749400281702727847 508706 21 18202006478044692366 5104073 3 18411131412626172312 > <PUBCHEM_SHAPE_MULTIPOLES> 581.93 12.1 4.02 1.68 14.09 2.51 -0.51 -3.46 0.66 -0.92 0.07 -1.37 -0.4 -2.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 1208.485 > <PUBCHEM_SHAPE_VOLUME> 330.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4825: Ilepatril
