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Showing structure for CHEM008266: Ethoxyfen-ethyl
90469697 -OEChem-10091916383D 44 45 0 1 0 0 0 0 0999 V2000 4.4283 2.8546 -0.9535 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3534 -1.5688 0.6813 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4322 -0.9984 -1.4155 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 -2.3585 -0.7217 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 -0.4773 -0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 3.1806 0.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 -4.0341 0.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 0.5102 1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 -2.5866 -0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 -1.7473 0.0119 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1696 1.8376 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 3.0951 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 1.9247 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0144 2.1048 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 0.5717 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -1.9495 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 2.9212 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 -0.0632 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 4.1789 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -2.8101 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8822 1.6225 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 1.5031 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 4.0919 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 0.5385 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 0.4191 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5691 -1.2222 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 -5.1314 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 -6.4070 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -1.8157 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 1.0826 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -1.1577 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4235 -2.9137 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 -1.9137 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 5.0931 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 2.0873 2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 1.8720 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 4.9453 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 0.1779 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 -0.0406 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -4.9640 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 -5.2097 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 -6.5782 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 -6.3370 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -7.2684 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 15 2 0 0 0 0 9 20 2 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 30 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 25 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 27 28 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 90469697 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 60 85 78 50 63 45 90 53 80 64 15 58 57 32 17 77 10 30 12 59 2 74 52 22 86 81 82 42 3 71 9 94 35 5 46 18 31 21 72 96 54 26 73 68 25 91 47 7 37 83 6 48 24 44 36 40 84 27 14 79 29 88 19 8 89 23 56 34 87 13 28 97 92 49 11 69 16 39 43 4 62 93 70 55 61 41 51 65 75 33 67 95 38 66 76 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.18 10 0.34 11 0.09 12 0.08 13 -0.15 14 0.08 15 0.63 17 0.18 18 -0.14 19 -0.15 2 -0.34 20 0.66 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 1.16 27 0.28 3 -0.34 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 5 -0.43 6 -0.17 7 -0.43 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 6 acceptor 1 8 acceptor 1 9 acceptor 6 11 12 13 17 19 23 rings 6 14 18 21 22 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0564754100000001 > <PUBCHEM_MMFF94_ENERGY> 68.8759 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17764827611758071682 10928967 22 18125176947465009055 10940486 97 16894000817346521382 1100329 8 17979066412584363008 11014199 57 18050002190754755531 12107183 9 18054244133170626921 12553582 1 18122067502996204696 12788726 201 16101913288946796656 12969540 37 18265894658139237940 13122387 1 18268425724704572387 1361 2 18266742574571508283 138480 1 18410573937959584470 14251757 5 16828422640471711630 14659021 117 17471277466879672018 14844126 61 16967168917474245458 14863182 85 18337954597103046628 15110567 62 18267022954415980217 152267 14 17762896567711485315 15483637 11 17113257200545736747 16992727 255 11990120382917616389 17138139 8 17339549806388143557 17974551 9 14256026178159961795 19319366 153 18198053879555018951 19930381 70 18410012135121322403 20028762 73 18272089452689383868 20764821 26 18337405936157445346 20775438 99 17615920562402696013 20775530 9 18200592480236743259 21133410 52 18268408270733610454 23559900 14 18411407398297574313 3882209 13 17687144674923637275 4573279 73 17903936457100455134 463206 1 18055348291509112277 5080951 261 15948229472323891938 5309563 4 18412545375467629271 7097593 13 18270972219552349417 > <PUBCHEM_SHAPE_MULTIPOLES> 526.93 9.24 8.06 1.09 8.58 8.43 -0.01 5.79 -1.11 -9.35 0.18 0.55 -0.15 -1.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 1110.944 > <PUBCHEM_SHAPE_VOLUME> 296.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008266: Ethoxyfen-ethyl
