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Showing structure for CHEM042999: metabolite SYN 530561 of Dimethachlor
91762 -OEChem-10101914513D 36 37 0 0 0 0 0 0 0999 V2000 -5.9898 2.3496 0.8243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 0.5673 -1.6512 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 1.6719 -1.7313 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1983 -0.3855 -2.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 1.9358 1.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -0.8965 -0.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1823 2.3846 0.8637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3749 -2.4263 0.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 1.1480 -1.1879 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 1.0906 -0.5311 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 -0.6867 -0.1401 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6126 1.5988 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -0.4259 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3707 0.1339 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 -1.8037 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 -0.6840 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 -2.6214 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 -2.0617 1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 0.3261 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 1.5684 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 0.6430 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 -1.0785 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1543 -0.2033 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8323 1.1369 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 -3.2811 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -2.2854 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 2.1610 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 -0.2600 2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 -3.6945 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 -2.6986 2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 2.1008 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1409 -0.5521 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 2.9028 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 -3.1138 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6355 -4.3153 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -3.1499 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 5 20 1 0 0 0 0 5 33 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 0 0 0 10 31 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 21 1 0 0 0 0 12 24 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91762 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 159 172 127 103 104 93 12 70 118 62 170 66 177 140 65 99 164 145 11 165 84 150 153 105 83 75 10 100 121 138 43 155 117 143 24 120 21 123 90 119 147 64 15 151 173 91 144 69 13 186 161 126 95 111 67 80 32 141 182 28 97 61 169 112 78 42 130 106 49 125 47 115 8 107 174 14 38 31 148 180 26 51 39 129 163 7 52 77 116 184 132 25 134 175 146 181 23 152 57 81 29 33 137 183 50 17 168 82 46 30 35 85 122 88 178 89 149 22 108 36 73 19 185 9 53 124 158 27 16 113 110 171 160 76 44 37 41 56 131 58 114 72 55 96 3 156 102 4 139 101 167 92 59 71 179 54 109 86 166 18 136 6 154 162 63 142 87 133 5 135 60 128 98 40 45 176 157 94 20 48 1 34 74 79 68 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.18 10 -0.55 11 -0.62 12 -0.62 13 -0.01 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.87 2 1.45 20 0.63 21 0.74 22 0.39 23 -0.15 24 0.49 25 0.28 26 0.15 27 0.42 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.37 32 0.15 33 0.5 4 -0.65 5 -0.65 6 -0.57 7 -0.57 8 -0.36 9 -0.79 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 10 donor 1 12 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 5 7 20 anion 6 11 12 21 22 23 24 rings 6 13 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 7 > <PUBCHEM_CONFORMER_ID> 0001667200000002 > <PUBCHEM_MMFF94_ENERGY> 57.8921 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.022 > <PUBCHEM_SHAPE_FINGERPRINT> 10928967 22 15430034344766686691 11045977 3 18202003201020990013 11405975 8 18411698755893384377 12107183 9 18117279143000481769 12553582 1 16225764090668307587 12633257 1 18342448201834610802 12670546 177 8718824310290770947 12892183 10 18340480187737396961 13533116 47 18408885131529359739 13583140 156 18340186583804996637 14251758 9 17604427380558485037 14528608 73 11527937946618333081 15163728 17 13541316481009124234 15250474 111 18261675986389329871 15537594 2 17676499306274668295 17818456 19 18263649472343203301 1813 80 16805604754806112685 20775530 9 16663436673185702018 21033648 29 16845296020989331113 21421861 104 17822014198775804652 21859007 373 17679573447093521157 23503953 91 18335422335702769431 23559900 14 18200330826454931199 238 59 11458718145010760248 46194498 28 11675179033145950010 474 4 14261339258932252230 5104073 3 18410018723906928113 5281201 14 8142089775070236499 573450 72 18335423469911732655 5924683 9 18272079540063509839 6823239 73 18059872657324594806 7064713 232 18411417276690745603 8509985 295 18059568036331548768 960060 61 12324247143727106433 > <PUBCHEM_SHAPE_MULTIPOLES> 465.07 12.7 3.03 1.74 13.85 1.46 -0.48 -0.77 4.82 0.66 0.66 -2.55 -0.35 -0.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 970.275 > <PUBCHEM_SHAPE_VOLUME> 264.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042999: metabolite SYN 530561 of Dimethachlor
