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Showing structure for CHEM020765: Butamisole
166572 -OEChem-10091915053D 39 41 0 1 0 0 0 0 0999 V2000 3.3479 -2.0464 -1.4275 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 -1.5782 -0.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 -0.7665 0.7057 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 0.5621 -1.1558 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 0.5062 -0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 1.3849 0.0692 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4878 0.5045 1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 -1.9475 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -0.6028 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 1.8786 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2557 -2.9928 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 0.9646 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 3.2484 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 1.4198 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 3.7036 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 2.7893 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 -1.5372 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -0.8968 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9501 -2.8789 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 -1.7152 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 2.2459 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 0.8437 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 0.4884 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -2.2966 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 -1.7464 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 -3.7051 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -3.5417 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 -0.0829 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 3.9732 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 4.7699 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8924 3.1584 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 -0.8736 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5886 0.9218 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -2.7609 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9572 -3.2983 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 -3.6079 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5377 -2.1516 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 -0.7522 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 -2.3684 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 18 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 166572 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 35 28 23 18 2 9 33 25 20 12 10 24 8 34 36 15 29 27 32 13 14 19 26 17 21 22 31 16 11 30 3 6 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.37 10 -0.14 11 0.23 12 -0.15 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 0.06 18 0.57 2 -0.57 28 0.15 29 0.15 3 -0.79 30 0.15 31 0.15 33 0.37 4 -0.7 5 -0.55 6 0.39 7 0.37 8 0.37 9 0.64 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 5 donor 3 17 19 20 hydrophobe 3 3 4 9 cation 5 1 3 8 9 11 rings 5 3 4 6 7 9 rings 6 10 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00028AAC00000001 > <PUBCHEM_MMFF94_ENERGY> 60.6315 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.737 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18194968444112206734 107951 10 16524723282341129529 116883 192 18411980239296570549 12107183 9 18341911684149023147 12363563 72 18408601474345252867 12403259 327 15698005175452618683 12553582 1 18338799030200717319 12990986 174 18266173933792181578 13140716 1 18339922597797945633 13533116 47 17910118237894152379 13631057 29 18340212903997342294 13785724 45 18268451121532236171 138480 1 15024428490761954141 14178342 30 18119232975194883330 14251705 54 18410853273990126447 14790565 3 17617382118019502197 14848160 33 18263634229361877479 14863182 85 18048319139332359012 14866123 147 17979918203451401481 14916288 52 18339923701630823318 15042514 8 18193280689574065809 15422964 175 18339632425517722125 15664445 248 18194981839825358188 16752209 62 17830445094612746765 17818456 19 17845395335474006657 19427546 62 16608567113517965069 19591789 44 17619353100302230601 20291156 8 18409732854561604899 20645477 70 17976528739863085007 20775530 9 18412827958245598546 21279426 13 18334846188032292229 21421861 104 18336833099073166753 21452121 199 18336818762683277032 21478907 32 18410289182292673245 21634736 98 18188783742892890508 21665056 4 17761772862543272717 2255824 54 17833833046678478245 23184049 29 18410569552919456916 23559900 14 17695341479080974790 23728640 28 17833546799776525329 3091708 16 9281326745368800385 3117164 225 18193863598805008379 314173 41 18264215883871310651 5309563 4 18338242668954553011 58807428 26 17188976718086775593 59025328 239 17697278010756088581 59682541 52 17908107183945679439 633830 44 11026059267124467155 7097593 13 18199192974139328203 7364860 26 17980201112552225425 9709674 26 18127115391081128572 > <PUBCHEM_SHAPE_MULTIPOLES> 394.63 7.78 4.56 1.13 3.66 1.94 -0.09 -8.85 -0.41 1.41 0.37 -0.65 -0.62 0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 822.428 > <PUBCHEM_SHAPE_VOLUME> 228.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020765: Butamisole
