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Showing structure for CHEM026540: Myricatomentoside I
85261151 -OEChem-03242323563D 68 71 0 1 0 0 0 0 0999 V2000 3.0255 -0.8760 -0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 0.8602 -0.3111 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 1.7461 -1.0776 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6878 -0.8557 0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 1.2180 -2.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 -3.4883 0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -1.5803 -0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9128 -1.9105 1.6451 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3049 3.0070 0.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 -4.1849 0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 1.0077 -0.2894 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4245 -0.4894 -0.5071 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7605 1.3954 -0.6641 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3213 -1.3090 0.1766 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7696 0.4932 0.0709 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4408 -2.7937 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 0.6775 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 1.6912 1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 3.1062 1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 3.7655 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 -0.5644 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 3.7683 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.4012 2.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 2.7185 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 -0.7883 1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 0.1554 2.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 2.4952 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3574 1.6054 -1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 0.5228 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4924 -0.7340 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 -1.8856 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 -0.7413 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6488 -1.9104 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0381 -3.0568 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.4006 -1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9356 -3.0659 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 1.2636 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4663 -0.7075 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 2.4538 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.2005 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 0.6315 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -3.2012 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 -2.9652 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 2.6908 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6652 -0.6729 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5326 0.2647 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 3.7194 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 3.1236 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 4.8077 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 3.3046 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 4.7533 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9782 3.6511 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 -4.4292 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9816 2.1694 3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 1.7484 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 3.0363 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 -0.0342 3.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9693 2.2771 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 1.1602 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 0.2642 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7727 0.8937 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5081 0.1611 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3289 -1.9385 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 -2.3785 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 -0.7303 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 -1.0197 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0826 -3.9657 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 -4.8888 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 44 1 0 0 0 0 4 12 1 0 0 0 0 4 45 1 0 0 0 0 5 13 1 0 0 0 0 5 46 1 0 0 0 0 6 16 1 0 0 0 0 6 53 1 0 0 0 0 7 21 1 0 0 0 0 7 35 1 0 0 0 0 8 25 1 0 0 0 0 8 31 1 0 0 0 0 9 27 2 0 0 0 0 10 34 1 0 0 0 0 10 68 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 12 14 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 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 26 2 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 34 2 0 0 0 0 32 62 1 0 0 0 0 33 36 2 0 0 0 0 33 63 1 0 0 0 0 34 36 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85261151 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 180 115 29 184 67 84 247 225 121 203 201 142 148 151 93 69 26 58 212 110 9 205 264 182 187 191 97 99 251 216 169 71 208 219 14 255 228 194 241 49 47 25 245 183 213 32 164 267 220 5 248 45 111 70 94 95 103 270 197 224 143 86 189 11 150 236 80 234 37 221 31 113 133 141 149 254 18 145 7 57 112 214 30 222 134 186 253 193 140 242 6 195 90 85 120 163 266 178 117 218 171 108 1 226 122 24 160 53 92 46 59 123 256 157 233 138 204 152 198 268 76 174 261 156 144 44 199 229 246 78 33 211 232 72 21 91 206 192 155 124 132 250 190 118 34 209 50 235 176 217 81 107 88 19 116 223 135 154 252 106 52 158 39 28 40 215 263 23 109 185 96 82 51 42 10 114 269 55 15 17 238 68 20 159 130 202 98 87 244 262 126 265 239 89 207 240 74 83 43 196 260 22 73 146 61 56 101 179 259 173 38 127 8 16 147 131 4 136 181 125 60 63 271 100 128 170 243 177 210 41 237 77 12 168 230 48 66 231 172 257 161 139 249 75 79 153 54 200 166 104 102 188 137 129 3 35 258 62 36 165 119 13 167 27 227 105 175 162 65 64 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 44 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 -0.14 19 0.14 2 -0.36 21 0.08 23 -0.15 24 0.06 25 0.08 26 -0.15 27 0.45 28 0.06 29 0.14 3 -0.68 30 -0.14 31 0.08 32 -0.15 33 -0.15 34 0.08 35 0.28 36 -0.15 4 -0.68 44 0.4 45 0.4 46 0.4 5 -0.68 53 0.4 54 0.15 57 0.15 6 -0.68 62 0.15 63 0.15 67 0.15 68 0.45 7 -0.36 8 -0.17 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 11 12 13 14 15 rings 6 17 18 21 23 25 26 rings 6 30 31 32 33 34 36 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0514FB5F00000002 > <PUBCHEM_MMFF94_ENERGY> 130.1328 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.36 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 13335892472875689198 1200032 147 14564184292807579271 12788726 201 18334850572360380330 13165053 137 17118599177768733406 14114206 34 18122312776158302189 14251757 5 18409444787068642235 14713325 29 18114472227491412083 14790565 3 17908709423695758897 14931854 50 18262778719727660949 15003188 33 18335137566296414142 15082195 135 18042131011157078276 15183329 4 18260542307932483390 15324884 4 17549238773298189507 15420108 30 16680905537886420808 17909252 39 18121499326236428153 19958102 18 18262796242434469086 23419403 2 17488724783508096873 23559900 14 18052245495676809395 3380486 145 18338819860797683625 3493558 16 18113343036974813940 460360 51 18263946361820389494 463206 1 18265903625730700546 5283173 99 18334573516915864852 57527452 28 14261340354971930549 59444896 2 17607225585452392993 70251023 43 18122902299153205659 77296 10 18337951182508477518 > <PUBCHEM_SHAPE_MULTIPOLES> 682.17 12.03 4.8 1.84 12.86 0.12 0.8 -3.34 -6.08 -3.08 -0.11 -0.97 0.44 -0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 1455.513 > <PUBCHEM_SHAPE_VOLUME> 372.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026540: Myricatomentoside I
