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Showing structure for CHEM063572: Dichlorprop butoxyethyl ester
76970477 -OEChem-09222602123D 41 41 0 1 0 0 0 0 0999 V2000 -4.5744 -1.1927 1.9277 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3559 3.4612 -0.6699 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9416 -0.3737 -0.4413 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 -1.5683 -0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 -1.3928 0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 -2.3335 -1.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 1.4827 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 -0.0331 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6908 1.9214 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7797 -1.7817 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 -1.1955 0.5632 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3902 -2.0812 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8089 3.4364 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -1.7635 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 -1.8954 1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 -0.2682 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0608 -0.0515 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 0.6683 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8188 1.1017 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 1.8214 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4216 2.0381 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5279 1.8678 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1508 1.9162 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 -0.4266 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3498 -0.4768 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 1.5160 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4867 1.5201 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5342 -2.1929 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 -2.2305 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5522 -0.1300 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -3.1634 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 -1.5931 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 3.8694 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7912 3.7284 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6924 3.8700 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7795 -2.9700 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -1.5059 2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 -1.7678 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 0.5105 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7201 1.2720 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 2.5412 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 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 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 76970477 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 118 139 10 149 162 134 148 112 106 21 62 123 137 26 30 51 153 130 124 2 69 105 156 127 70 38 79 14 87 98 4 111 23 22 81 92 142 45 158 29 102 55 147 97 37 35 74 113 145 167 85 163 6 95 126 128 94 152 33 27 166 172 101 31 43 52 146 60 115 86 131 170 78 42 39 56 72 12 151 77 20 169 47 100 140 155 75 103 16 58 19 18 57 82 89 83 32 61 88 104 144 150 116 65 108 34 64 157 41 11 171 143 25 160 109 28 90 120 8 49 136 71 121 164 135 125 48 36 99 141 15 132 53 133 168 46 129 138 44 117 165 80 159 3 154 96 68 67 110 7 76 161 63 119 93 114 84 66 54 107 122 59 73 13 17 9 5 50 40 91 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.28 11 0.34 12 0.28 14 0.66 16 0.08 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 3 -0.56 39 0.15 4 -0.43 40 0.15 41 0.15 5 -0.36 6 -0.57 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 13 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 6 16 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 049679ED00000001 > <PUBCHEM_MMFF94_ENERGY> 40.7333 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.38 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17822016393694295738 12403259 415 18338529551088971374 12596602 18 16081374102406583472 12633257 1 16515684502887985086 12760667 363 10809332352308271510 13402501 40 18410572894847547084 13911852 28 7997675502778603789 14123256 34 10881397604790054512 14251764 30 8646765612583950076 14739800 52 17969776380631121145 14848178 5 8790886281169385870 14951699 99 18115029723116020100 17870717 6 12103558663579952819 20398071 356 8574711325470490332 21033648 29 18260836977307060214 21302155 148 18335424629569344452 21307412 95 10231768764125126585 21388113 180 18342175570786601020 21401589 2 18335702766849485682 22849339 104 14476659945510263733 23559900 14 17752221499548820446 25122255 55 9079118877655984168 270888 7 18341890827497858028 2748736 6 18200581601739152240 2838139 119 18340761564304354598 2916195 48 18407761425817828114 34797466 226 17988084375084741879 3862424 121 12030641375518911692 5104073 3 17968096369803223962 60123966 16 17988929917059727574 7062679 13 9151179762023956692 > <PUBCHEM_SHAPE_MULTIPOLES> 412.43 16.68 3.81 1.42 23.95 2.65 0.35 18.68 3.78 1.23 -0.22 -0.9 -0.63 3.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 806.478 > <PUBCHEM_SHAPE_VOLUME> 249.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM063572: Dichlorprop butoxyethyl ester
