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Showing structure for CHEM043157: Ethyl 2-cyano-2-ethyl-3-methylhexanoate
45489849 -OEChem-10101914563D 36 35 0 1 0 0 0 0 0999 V2000 -1.3755 1.2545 -0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 0.1855 1.8227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -2.8472 1.4642 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 -0.2731 -0.8400 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3001 -0.8787 -0.1763 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9582 0.3575 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 -1.4361 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -1.2874 -1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 1.1548 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 0.2266 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 -2.0201 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 -1.9834 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 1.8090 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0571 2.3463 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3778 3.3917 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 0.5381 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 -0.4277 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 1.0350 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.6494 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 -2.2418 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -2.1132 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 -0.8149 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 -1.7055 -2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7132 1.9284 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 0.5040 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 -1.2688 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2051 -2.3784 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 -2.8689 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 1.0575 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 2.5050 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 2.3704 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 2.7821 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 1.9839 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 3.7502 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 2.9654 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 4.2432 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 12 3 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 9 25 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 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 45489849 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 197 216 189 21 159 148 194 147 97 131 81 28 135 161 201 212 9 19 150 167 79 41 168 34 190 209 37 153 183 165 100 208 91 75 76 46 110 116 195 61 68 47 152 157 95 109 158 185 96 63 134 101 210 120 108 162 128 72 65 40 175 127 130 60 112 199 144 184 14 42 143 102 35 64 163 71 126 137 215 70 133 207 205 211 117 176 132 171 8 66 85 193 191 105 178 83 10 145 166 146 59 111 114 15 186 200 23 151 138 87 140 156 107 54 92 206 48 179 94 192 67 121 84 119 62 103 118 154 90 3 139 93 113 73 164 181 38 80 31 202 18 20 180 169 58 136 99 49 55 213 57 188 50 13 123 17 52 214 142 16 29 89 141 122 217 39 174 160 125 30 7 69 115 82 86 177 74 51 172 43 173 24 170 88 45 129 25 22 53 196 56 204 187 44 32 36 198 98 2 155 203 124 106 78 12 77 26 11 104 33 5 27 4 6 182 149 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.43 10 0.66 12 0.36 14 0.28 2 -0.57 3 -0.56 5 0.26 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 11 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 5 4 5 6 7 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 02B61EB900000001 > <PUBCHEM_MMFF94_ENERGY> 20.1148 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.792 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 10660676052144410535 13024252 1 17971181771361329894 13294875 104 18048878494571583574 13380536 55 18337097961110783111 14614273 12 18059580238465193508 14817 1 14974104414747203274 15490181 7 18266191538588444387 16945 1 17844804978574860519 187816 3 18047740778772340678 20511035 2 17754759129503690471 20671657 1 18049157765892773072 21296965 12 18201443609763850684 21524375 3 18267030465923845524 220403 375 18413108338348098380 23402539 116 18125712633013300518 23419403 2 16913949685894176761 23558518 356 18408604764437732382 2748010 2 18195268640434700660 305870 269 18188771617931311960 3060560 45 17479452344474479101 3250762 1 18200605708804782158 353137 74 18339630205436108357 81228 2 18195828455082821993 > <PUBCHEM_SHAPE_MULTIPOLES> 291.97 4.49 3.53 1.43 4.38 1.81 0.11 3.05 -0.27 -2.58 0.04 -0.01 -0.69 0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 553.576 > <PUBCHEM_SHAPE_VOLUME> 179.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043157: Ethyl 2-cyano-2-ethyl-3-methylhexanoate
