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Showing structure for BMDB0002294 (Resolvin D2)
16061136 -OEChem-09032120243D 59 58 0 1 0 0 0 0 0999 V2000 -6.7183 2.1588 -1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7267 3.3557 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 -3.6322 -0.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 3.8867 0.5927 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 3.3105 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0300 1.3780 -0.2097 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6215 1.9637 0.0161 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1579 -0.1140 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 -0.5510 -1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 1.3188 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9984 -1.7894 -2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 -1.6312 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8455 -2.2647 -0.2605 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0985 -2.8966 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 0.7506 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7418 -1.2869 -1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8525 1.0523 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5689 -0.0907 -2.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1764 -2.2391 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 1.9282 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8879 -2.9222 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 0.1169 1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -1.6763 1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 -0.4498 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 -1.6693 2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1019 3.0976 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 -1.1044 2.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5942 1.5361 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 1.9089 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2249 -0.3400 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8079 -0.6906 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3718 0.1766 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2564 1.3284 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -0.7459 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9663 -2.3280 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6325 1.8315 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5107 -2.0143 -2.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -1.7668 -1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2436 3.7669 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1620 -3.8481 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0195 -2.8296 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 0.7510 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2636 -2.0649 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 1.6537 -2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 0.6998 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9711 0.0760 -3.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -2.7216 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5862 2.3272 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2785 1.3442 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 -2.0201 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9480 -3.7818 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9564 -3.0070 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 0.1017 2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 -1.2191 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 -4.0028 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 -0.4092 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 -2.1440 3.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3078 -1.1352 3.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5284 4.6490 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 36 1 0 0 0 0 2 7 1 0 0 0 0 2 39 1 0 0 0 0 3 13 1 0 0 0 0 3 55 1 0 0 0 0 4 26 1 0 0 0 0 4 59 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 10 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 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 32 1 0 0 0 0 10 15 2 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 14 21 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 22 1 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 2 0 0 0 0 19 47 1 0 0 0 0 20 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 56 1 0 0 0 0 25 27 2 0 0 0 0 25 57 1 0 0 0 0 27 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16061136 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 201 101 82 205 223 118 151 155 206 62 161 111 85 92 112 167 178 127 108 179 94 190 59 107 212 21 168 126 198 140 215 176 196 133 78 174 153 88 131 169 135 56 204 218 48 120 70 180 194 200 29 86 142 136 81 53 175 158 224 171 195 222 39 145 45 121 23 47 177 137 154 134 173 115 109 110 113 43 211 36 192 202 128 170 182 58 31 57 15 119 147 150 157 207 185 102 141 41 116 210 146 122 77 97 93 156 124 162 209 66 160 193 73 91 181 143 40 129 96 159 130 216 217 100 72 183 74 164 71 76 213 13 79 219 197 184 18 64 114 208 60 214 38 33 6 189 49 132 84 104 80 188 34 199 35 61 26 144 55 148 203 98 11 19 138 87 152 12 186 149 105 166 54 5 191 139 95 220 63 22 51 172 117 24 123 42 75 103 187 52 83 125 37 65 25 68 69 10 27 163 67 30 99 90 46 50 14 165 106 89 8 20 28 7 4 44 32 221 16 2 9 3 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.68 10 -0.29 11 -0.29 12 0.14 13 0.42 14 0.14 15 -0.15 16 -0.29 17 0.14 18 -0.29 19 -0.29 2 -0.68 20 0.06 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.66 27 -0.15 3 -0.68 32 0.15 33 0.15 36 0.4 37 0.15 39 0.4 4 -0.65 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.57 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 58 0.15 59 0.5 6 0.28 7 0.42 8 0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 26 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00F512D000000001 > <PUBCHEM_MMFF94_ENERGY> 33.0785 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.814 > <PUBCHEM_SHAPE_FINGERPRINT> 10049733 234 17767673224406877607 10319926 262 11025793163519048619 11200772 71 18410854369692376079 12422481 6 9439137449942435891 14017579 90 18272940410249988598 14428016 6 18410578405121705240 15082195 135 18342177748182286250 15530120 55 18343021133265590046 21968339 14 18261966129137577546 25122255 55 16128364957461498867 2748736 6 17095250223902948076 2838139 119 18260269620659034930 3459 39 16153430575436903018 44317340 157 18335990791461581115 58902169 19 18264489481888913822 77296 10 18341620338356466213 7918774 8 15339121242614013091 9980921 177 7997425969958788671 > <PUBCHEM_SHAPE_MULTIPOLES> 526.3 20.85 4.65 2.45 2.64 2 -0.75 8.67 13.23 -3.4 0.22 -0.17 -1.22 -1.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 1016.896 > <PUBCHEM_SHAPE_VOLUME> 316.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002294 (Resolvin D2)
