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Showing structure for CHEM040957: 14-Hydroxy-E4-neuroprostane
131840682 -OEChem-12262200073D 59 59 0 1 0 0 0 0 0999 V2000 4.8771 -2.3252 -0.5723 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 -3.0243 2.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 3.5980 -1.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6353 -3.1203 -0.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 -1.3613 0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -1.0392 -0.6617 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8726 -2.1701 -0.1879 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1233 -1.3145 0.0940 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7091 -1.7945 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -2.4042 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 -1.8896 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3273 0.3520 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -1.6592 -1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 1.2816 -1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 2.6746 -1.0381 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3055 -1.3763 -2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 2.9752 -1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 -1.2548 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 -2.2890 -1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3704 4.1582 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3392 4.0629 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 -2.1801 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 2.7623 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 2.9335 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 2.2960 2.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 1.3327 2.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 0.7753 3.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 -1.1578 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -3.0875 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -0.4293 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 -0.9552 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 -2.5454 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 -2.7566 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 -1.0326 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 0.6093 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -2.4882 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 -1.7371 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 1.0350 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 2.8124 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 -1.2232 -3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 2.0982 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 3.2065 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 -0.2459 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 -1.3446 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 3.4807 -2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 -2.1486 -2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1164 -3.3000 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 5.1421 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 4.9792 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 2.4110 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 1.9866 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 3.6039 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3877 -3.0561 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 2.4864 3.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 0.4942 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 1.8337 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 0.2393 4.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 0.0734 3.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 1.5734 4.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 36 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 45 1 0 0 0 0 4 22 1 0 0 0 0 4 53 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 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 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131840682 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 190 128 251 72 235 92 223 112 216 172 254 34 98 217 211 127 80 164 240 91 93 231 205 242 42 224 44 248 219 255 125 110 196 12 178 260 167 5 104 157 259 20 49 188 29 161 8 19 201 131 184 18 173 156 48 234 81 257 31 192 229 158 141 106 3 246 7 15 218 176 133 147 199 109 123 35 249 70 222 85 122 145 135 76 26 243 202 232 244 175 78 56 213 152 23 139 256 210 183 225 96 238 208 120 151 181 200 68 38 130 121 117 165 88 89 227 118 258 107 228 83 101 197 84 144 170 33 99 126 226 59 55 250 198 137 40 185 148 90 43 241 116 252 4 77 57 58 138 13 159 207 154 82 60 14 236 41 171 111 113 129 150 191 187 62 233 65 253 11 166 153 193 74 45 206 51 186 30 169 215 214 162 73 105 9 24 163 61 69 22 71 46 79 194 39 212 25 132 36 160 28 21 63 32 180 75 146 6 37 47 174 155 239 52 53 221 203 108 195 209 97 149 189 95 102 179 245 54 64 230 134 204 66 50 220 86 140 124 143 142 17 67 114 237 115 16 247 168 100 119 2 87 27 10 182 94 136 103 177 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.68 10 0.45 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 16 -0.29 17 0.14 18 0.14 19 0.06 2 -0.57 20 -0.29 21 -0.29 22 0.66 23 0.28 24 -0.29 25 -0.29 26 0.14 3 -0.68 35 0.15 36 0.4 37 0.15 38 0.15 4 -0.65 40 0.15 45 0.4 48 0.15 49 0.15 5 -0.57 52 0.15 53 0.5 54 0.15 6 0.14 7 0.06 8 0.28 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 22 anion 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 07DBBAAA00000001 > <PUBCHEM_MMFF94_ENERGY> 30.6627 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.805 > <PUBCHEM_SHAPE_FINGERPRINT> 12156800 1 16772138936645372673 12539745 222 18057592189079787234 14279260 333 12581024208152748437 15297060 5 16411867459509950907 19734167 9 17700695056017971009 20600515 1 16128092385583000499 21344244 78 18267566069868011507 469060 322 18189048716573543144 57527573 199 17122816311693626609 > <PUBCHEM_SHAPE_MULTIPOLES> 526.3 7.67 6.04 2.98 1.17 3.73 -3.22 -8.94 -0.1 4.8 2.1 0.64 1.49 -3.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1041.273 > <PUBCHEM_SHAPE_VOLUME> 312.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM040957: 14-Hydroxy-E4-neuroprostane
