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Showing structure for CHEM057382: Heptane, 1-(1-butenyloxy)-, (E)-
5366294 -OEChem-09172605493D 34 33 0 0 0 0 0 0 0999 V2000 -2.1627 0.5007 0.3971 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -0.2528 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 0.4927 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 0.0635 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 0.1590 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 -0.6239 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 0.8630 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 -0.2217 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 1.1111 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 0.5672 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7758 -0.7713 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 -1.8875 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -1.3335 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 0.0040 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 1.5733 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 0.2236 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 1.1494 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -0.2325 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 0.4412 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 -0.9245 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2413 -0.3577 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1099 -1.7118 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 1.9490 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 0.5647 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -0.4982 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3812 -0.7257 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7125 0.8583 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0664 2.0803 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 1.1101 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7998 -0.7582 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 -0.9725 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 -2.8508 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2967 -1.7322 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 -1.9516 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5366294 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 105 260 117 261 73 237 29 92 194 259 22 221 143 119 262 215 188 7 204 268 128 18 255 100 251 131 242 68 228 17 158 49 153 249 47 70 180 64 179 71 182 245 104 203 61 159 186 72 172 114 116 111 79 85 24 238 197 216 13 200 138 211 81 241 224 76 106 57 84 108 45 130 8 89 191 87 101 60 43 15 12 225 178 164 171 109 170 110 139 248 97 58 134 133 161 201 258 231 11 210 154 250 214 75 56 223 135 96 9 240 137 99 146 102 5 31 78 48 208 36 175 122 25 88 151 181 20 53 35 232 193 94 218 19 183 230 50 189 4 62 220 226 205 142 157 234 185 184 239 252 155 168 217 156 256 124 264 207 199 212 30 86 33 141 136 3 173 202 176 2 40 243 121 98 253 14 28 266 91 27 69 233 52 222 129 65 103 38 55 152 169 132 74 46 80 235 54 257 267 90 167 118 93 112 150 34 126 59 174 209 187 23 196 51 32 227 163 123 198 145 144 190 41 95 120 213 6 77 229 246 10 67 162 82 66 206 39 113 192 244 83 165 26 107 219 247 127 140 16 166 263 254 265 125 177 195 149 37 236 115 148 269 63 44 160 42 147 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.36 10 -0.29 11 0.14 28 0.15 29 0.15 7 0.28 9 -0.07 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 12 hydrophobe 1 8 hydrophobe 5 2 3 4 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051E21600000001 > <PUBCHEM_MMFF94_ENERGY> 5.6116 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11287383 113 18272931644051905384 117890 112 8790888484345359142 12091667 2 17531250534595379824 12757275 245 18409729599630736651 13288520 33 18409167732098387439 13740256 8 18343301500156574561 14123238 8 18040999527396273144 1420 363 17703794717178671550 14251718 22 18335421270687971544 14251732 16 18342173427592470104 14729087 3 10737285771041478318 15048467 5 9943808884950484194 15501527 24 17821732736820931132 17834072 33 18334860541174808532 17834072 8 13045943516446137495 17834076 25 10015580606060064420 200 152 17822010899781939593 20281389 69 11095887055385622018 20621476 30 18261396675633479683 20645477 56 7853857192043923285 20645477 70 14779536838782922344 20828058 44 18273215300798025741 21054139 6 18114459041546395058 21426921 1 18335700508287999117 220451 1 18335425629937469314 22485316 2 18335699412580208385 22896161 15 18410575132530191872 23218964 4 8646771088867238224 23402539 116 17603865585312884837 42788 4 18187085036161965772 49783359 22 18273212010584311631 57483677 66 18408601440222884826 59345605 10 18271804661612993399 7062679 117 18334015012047860163 > <PUBCHEM_SHAPE_MULTIPOLES> 241.09 15.58 1.24 0.73 12.48 0.4 0 4.86 0.56 -1.95 0.16 -0.07 0.06 -0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 432.069 > <PUBCHEM_SHAPE_VOLUME> 156.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM057382: Heptane, 1-(1-butenyloxy)-, (E)-
