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Showing structure for FDB023215 (Neuroprotectin D1)
16042541 -OEChem-10031806143D 58 57 0 1 0 0 0 0 0999 V2000 3.4123 2.9019 0.9687 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9336 0.6099 1.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 -1.5296 1.6203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -0.4491 2.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 1.9459 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 2.0712 -0.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7512 0.6278 0.4739 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8353 -0.5108 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0145 1.2978 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 -1.0232 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 -0.0288 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 2.6490 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 -1.8444 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6358 1.9821 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 -1.8541 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 -2.3496 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 -2.7210 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -2.5891 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -2.1348 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 -2.2593 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 2.0235 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 2.5827 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0176 2.6043 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1835 1.9925 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 -2.7258 -2.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -1.2691 1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8984 2.9478 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 1.4147 -2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 1.0876 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 0.4570 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8655 -0.5948 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 -0.2752 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 1.9492 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 -0.6719 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 -1.1814 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 -0.3972 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 3.6394 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -2.2264 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5529 2.4831 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -0.7943 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -2.0737 2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 -3.0396 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2066 -3.7058 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2773 -3.5499 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 -1.9407 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 -3.1834 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 -1.1829 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 -2.7155 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 1.0365 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 3.5585 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8448 2.9141 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 3.5908 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 1.0046 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9597 -0.2382 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -2.2548 -3.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 -3.8115 -2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 -2.4658 -3.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 -0.9765 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 51 1 0 0 0 0 2 7 1 0 0 0 0 2 54 1 0 0 0 0 3 26 1 0 0 0 0 3 58 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 21 2 0 0 0 0 12 37 1 0 0 0 0 13 18 2 0 0 0 0 13 38 1 0 0 0 0 14 22 2 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 26 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 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 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16042541 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 89 125 114 69 206 222 16 107 60 160 176 77 15 87 258 166 104 177 199 254 133 240 52 245 186 64 94 127 85 231 193 158 146 264 201 167 145 178 196 36 71 120 19 163 182 200 217 110 214 204 151 105 233 212 232 41 188 118 226 99 108 138 210 246 260 144 227 174 161 154 29 248 223 80 130 191 179 102 139 47 116 131 237 74 168 100 50 203 252 149 165 184 255 96 213 159 37 65 106 141 235 81 147 123 153 218 241 202 119 183 43 256 24 259 20 92 58 132 219 140 68 247 169 9 150 13 265 194 136 45 23 72 180 257 40 211 225 79 66 113 90 175 84 236 189 14 61 38 124 95 32 195 56 171 122 137 238 121 173 181 190 55 209 98 33 152 93 142 251 242 267 239 162 234 18 266 46 31 230 21 249 157 48 250 12 67 25 148 185 220 83 112 198 155 39 187 62 263 135 57 215 78 91 8 75 253 164 115 86 205 54 44 97 117 22 101 26 6 216 129 34 172 134 5 262 53 35 207 73 3 192 221 208 4 30 11 229 82 7 103 10 70 27 109 156 143 128 126 76 59 228 170 244 197 28 2 63 224 51 261 49 111 17 243 42 88 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 40 1 -0.68 10 0.28 11 -0.29 12 -0.29 13 -0.29 14 -0.29 15 0.14 16 -0.29 17 -0.29 18 -0.29 19 0.06 2 -0.68 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 0.66 3 -0.65 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 49 0.15 5 0.14 50 0.15 51 0.4 52 0.15 53 0.15 54 0.4 58 0.5 6 0.42 7 0.42 8 0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 26 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 6 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00F4CA2D00000001 > <PUBCHEM_MMFF94_ENERGY> 25.1328 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.654 > <PUBCHEM_SHAPE_FINGERPRINT> 11186622 123 18408881871168978303 11578080 2 17346024705868151968 12467345 10 18409452470406283087 14251757 5 18413392016632885115 14931854 50 17970646095098864390 15001296 14 18337105761056235805 15064986 96 18127157246392003507 15537594 2 18335427876363867313 17909252 39 18341897415560965570 338550 245 18261117387021345996 444735 86 18266167503956822127 463206 1 18336553797297121056 469060 322 14852179484998080683 484989 97 17824004280541566410 574716 61 18340772632029316459 > <PUBCHEM_SHAPE_MULTIPOLES> 511.59 12.94 4.51 1.96 3.58 0.33 -0.08 -0.92 2.56 -0.22 0.82 -0.08 -1.6 -2.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 984.477 > <PUBCHEM_SHAPE_VOLUME> 309 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023215 (Neuroprotectin D1)
