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Showing structure for CDB006262 (Buprofezin)
50367 -OEChem-04051715393D 44 45 0 0 0 0 0 0 0999 V2000 -0.9449 1.6192 0.2017 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -2.1559 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8322 -1.0564 -0.1733 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 0.1607 -0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 -0.0282 0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 -2.3586 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6452 1.2446 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 0.0554 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 -1.0916 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5168 1.3055 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 -2.3845 -1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 -2.6827 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 2.1678 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 0.9755 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 1.8381 1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 0.2822 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 -0.5670 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 1.2469 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 -0.4500 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7624 1.3638 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4196 0.5153 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 -3.1454 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 2.2341 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 1.0968 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6837 -3.4211 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 -1.8437 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8955 -1.9859 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 -2.5245 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 -3.7394 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1835 -2.1157 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8462 3.1367 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2151 2.4856 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 1.6992 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4139 0.2829 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 0.5137 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7214 1.8988 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 1.1743 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0751 2.0084 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 2.8505 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.2882 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9331 1.8972 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2095 -1.1005 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 2.1079 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4918 0.6070 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 50367 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.37 10 0.53 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.42 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.7 6 0.3 7 0.25 8 0.65 9 0.69 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 3 6 11 12 hydrophobe 4 7 13 14 15 hydrophobe 6 1 3 4 8 9 10 rings 6 16 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000C4BF00000001 > <PUBCHEM_MMFF94_ENERGY> 128.8282 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18335978770064390478 10366900 7 17632854213853767864 10411042 1 17762901373975341287 10493431 412 18412550886053133769 10616163 171 18409450327645266174 1100329 8 18340770446038909249 11132069 177 18410290298746799876 11680986 33 18267037080142021247 12107183 9 18045208346301638650 12236239 1 18187364350701528816 12251169 10 18260828177029833976 12403814 3 17894628141307578269 12616971 3 17603300475787485396 12633257 1 18411696582719488840 12788726 201 18196371648197802887 13140716 1 18338518663172796217 13583140 156 16805316674090884301 13675066 3 17458347412068638164 14787075 74 18342170056079910025 15042514 8 18336270132361745731 15196674 1 18336265738741856236 15209294 21 18201721700100837785 16752209 62 18270108149605140782 1741750 31 18272656722789145403 18222031 100 11530780231320872409 19050596 39 18260824926019094440 20261772 1 18260550009120094436 204376 136 18411140190985553425 20600515 1 18201170900863695276 20602899 9 15985104111231751407 20645477 56 18343304772863553765 21033648 29 18265316357303495944 21236236 1 18340485672342159734 21524375 3 18340768144146954307 22182313 1 18057350377429391799 22224240 67 18341059545436690825 23227448 37 18408323306445660285 23402539 116 18201711864936738981 23419403 2 16054608768356437259 23503953 91 18336256903989081264 23557571 272 17917437582786910934 23558518 356 17901109929624835960 23559900 14 18131079216973477372 23598288 3 18196942286247841751 23728640 28 18340769333747725123 25147074 1 18190185761525172484 2748010 2 17830738655653282861 335352 9 18337108969724113718 34934 24 18334854996055414323 350125 39 18338520866986520841 3545911 37 18412547591981801828 4214541 1 18410011065653307964 474 4 18334014965019367986 474229 33 18410856547498660223 5104073 3 18262511611369004592 5486654 2 18201439156167880561 56633871 153 17902487326333645866 59755656 215 18341336570663823766 633830 44 17771913723121996141 6438718 38 18201720699478894623 69090 78 18409728435272313945 7064713 232 18412538787156634856 7471813 234 17840008977632040191 9709674 26 18413111658410845310 9862522 239 18261663766906569277 > <PUBCHEM_SHAPE_MULTIPOLES> 415.21 10.1 2.76 1.11 7.88 1.51 -0.05 -4.27 -1.39 -2.76 0.21 -0.37 0.02 -0.98 > <PUBCHEM_SHAPE_SELFOVERLAP> 856.923 > <PUBCHEM_SHAPE_VOLUME> 241.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006262 (Buprofezin)
