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Showing structure for CHEM044189: 1-[2-(2-chloroethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene
105232 -OEChem-10101915353D 50 50 0 0 0 0 0 0 0999 V2000 4.7761 -2.2109 -1.7424 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 1.5907 -0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 -0.2264 0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 0.7273 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 -1.8728 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 -0.7914 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 0.9636 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7973 1.4390 -1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0516 1.3760 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 -1.9539 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8227 -1.6722 1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6774 -3.2449 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 0.5008 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 1.6242 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 0.7139 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 1.8374 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 1.3823 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 1.6475 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 1.1252 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5941 -0.7690 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 -2.1864 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 -0.8502 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3253 -1.1313 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 1.3826 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 2.5009 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4056 0.9937 -2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 1.0346 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1241 1.1582 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9546 2.4691 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -2.8434 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 -2.0465 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -1.1069 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8924 -1.4507 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -2.5741 2.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 -0.8685 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 -3.4700 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7687 -3.2616 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3945 -4.0592 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 -0.0278 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 2.0055 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 0.3550 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 2.3874 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 1.0106 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 2.6844 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 1.1867 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8807 1.7227 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2030 -0.1463 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0650 -0.7814 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 -2.8117 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 -2.6332 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 105232 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 116 119 187 162 25 130 170 188 14 104 140 137 95 55 155 127 139 181 3 78 18 89 111 90 136 150 83 43 152 159 172 183 190 45 103 129 133 13 149 174 16 79 185 23 192 160 109 180 54 189 92 88 165 156 62 131 138 161 107 135 176 29 31 125 167 117 122 113 124 101 171 132 99 166 191 194 168 164 134 182 81 87 142 121 53 36 82 173 158 126 146 73 141 26 151 86 163 177 102 147 40 118 106 64 145 48 74 193 143 44 47 98 69 35 68 75 108 32 120 70 66 144 112 80 49 67 93 12 115 60 186 24 77 85 59 148 100 30 157 28 96 41 27 58 61 5 91 128 178 154 56 71 9 11 63 94 184 7 114 169 179 52 4 84 42 37 33 15 123 38 19 57 105 72 34 20 17 21 153 51 39 2 50 76 175 22 110 6 46 10 97 65 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.29 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.28 19 0.28 2 -0.36 20 0.28 21 0.29 3 -0.56 39 0.15 4 0.14 40 0.15 41 0.15 42 0.15 7 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 3 4 8 9 hydrophobe 4 5 10 11 12 hydrophobe 6 7 13 14 15 16 17 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> 00019B1000000001 > <PUBCHEM_MMFF94_ENERGY> 78.7743 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.376 > <PUBCHEM_SHAPE_FINGERPRINT> 11112241 14 17774136003477470954 11552529 35 17200509912199054374 11796584 16 18335128770498719624 12596602 18 14620211054509914142 12633257 1 17842862163578118537 12643181 29 18262794056876695042 12670546 177 12468641637837318280 12892183 10 18130219492705698800 13255334 9 18409729586571690106 13402501 40 18411419488936734006 13551218 46 18338239387678400587 13583140 156 17773866678800060888 14251751 18 18259988159021146902 14420673 8 18267307538997025082 14739800 52 11383842510939024262 15209294 21 13829864538036780513 17959699 21 8502655913697357356 1813 80 17240481442029818436 193927 3 17822576130463079355 20621476 51 18056474191026422559 23559900 14 18411128148103458120 25122255 55 18410858771600999918 44062 13 18186798067252125058 5104073 3 18130785676916966784 56633871 153 18193004939979236891 574716 61 15502669242576220694 59755656 520 18337944611773439309 633830 44 15864065485726110300 9709674 26 18412821404288535084 9981440 41 16773523144871067409 > <PUBCHEM_SHAPE_MULTIPOLES> 422.3 11.97 3.14 1.53 15.98 2.11 0.27 6.99 -0.58 -0.7 -0.23 -0.33 0.08 2.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 833.162 > <PUBCHEM_SHAPE_VOLUME> 255.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044189: 1-[2-(2-chloroethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene
