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Showing structure for CHEM010688: Dibutyl Phosphite
44896 -OEChem-10091910073D 31 30 0 0 0 0 0 0 0999 V2000 0.0097 1.8389 0.3422 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 0.5596 -0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 1.3467 -0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 3.0889 -0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 -0.7594 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 -0.1921 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -0.8884 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -1.5769 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 0.5075 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8907 0.0430 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9764 -2.1762 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2581 -1.7916 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 -0.7594 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 -1.6305 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 -0.0668 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9698 0.5837 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3949 -0.8717 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -0.0339 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7640 -1.7008 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 -2.3478 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.5117 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 1.3960 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 -0.0416 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 -0.6984 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 1.7561 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 -3.0513 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9711 -2.2124 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0152 -2.2473 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9267 -1.0566 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3464 -1.7044 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6005 -2.7899 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44896 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 169 79 176 151 122 24 216 80 19 201 33 196 95 124 48 119 3 165 7 59 213 153 58 88 73 104 49 200 15 111 140 32 160 29 2 22 189 197 77 209 113 102 96 38 70 54 129 203 148 125 195 40 131 147 11 217 121 123 133 83 167 118 150 67 175 78 162 173 26 114 198 143 51 192 184 178 74 117 31 101 164 207 174 18 156 43 154 155 142 211 106 186 103 177 128 68 163 12 180 168 159 44 215 100 93 144 105 71 218 188 107 170 60 89 161 182 76 55 64 57 25 87 34 199 9 50 204 109 202 10 56 116 85 112 152 86 126 82 21 52 193 4 149 206 28 214 90 115 179 66 191 141 135 208 185 36 171 72 187 130 37 108 75 120 94 158 65 5 27 41 146 110 63 97 69 172 62 8 46 183 17 61 210 194 190 181 91 127 39 92 84 205 45 81 53 132 6 98 166 30 20 139 138 157 219 23 13 16 42 145 14 212 99 137 134 35 47 136 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 1.28 10 0.28 2 -0.55 25 -0.04 3 -0.55 4 -0.7 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 11 hydrophobe 1 12 hydrophobe 1 4 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000AF6000000001 > <PUBCHEM_MMFF94_ENERGY> -0.7907 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 9511461143121964426 12032990 46 18411417310585786120 12841375 25 18409165532363202733 13955234 65 17909553101316853761 14123255 352 9295287239884559771 14178000 29 18410012156247953628 1420 369 18413672400519032566 14251710 61 18411981355829961298 14251731 5 18411138030384998890 14252887 29 18339918324521692736 15352361 1 18411138034664538155 15477762 27 18337390568621905305 17539 30 18191015716615993365 20281475 54 18411706482149562281 20374829 77 18408600331778320699 20388580 30 18336269036612413333 20621476 21 17702398243281598558 20621476 91 18338216203750664994 20645477 70 18118395379431400707 20671657 53 18409452517988780005 20767249 142 18410011043851846178 20871998 22 18411133679599316169 20871999 31 18113334180799624197 23402539 116 18411416172477747750 23402655 69 12251900399627236170 23403322 49 18409165485155622187 270888 7 8935000364875027567 4416823 128 18411418418777058281 5352402 22 16988572247402215998 59345606 38 9007059058793328811 7062679 13 18339642227198016114 > <PUBCHEM_SHAPE_MULTIPOLES> 233.2 10.85 2.75 0.67 0.64 1.34 -0.02 -11.96 0.44 -0.35 0.3 -0.02 0.02 0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 405.957 > <PUBCHEM_SHAPE_VOLUME> 154.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010688: Dibutyl Phosphite
