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Showing structure for FDB093693 (Enterodiol glucuronide)
156960881 -OEChem-12282203463D 64 66 0 1 0 0 0 0 0999 V2000 2.3595 0.1567 -0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 -2.0738 -0.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3223 -0.9002 -0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -2.8786 0.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5754 1.7359 0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3933 0.1695 3.5823 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 3.6963 0.8729 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5141 3.4459 -0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 2.5178 -1.2566 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2291 -1.6293 -2.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 0.5571 1.8934 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0116 1.6270 0.9737 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0954 -0.6050 0.0051 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0245 -1.6078 -0.4253 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6945 0.8265 -0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6908 -0.3784 2.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 -1.1635 0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2680 1.1160 0.0974 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9715 2.1340 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6616 1.1903 2.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 2.8468 1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 -1.4795 1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 1.1789 -1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5431 -2.2828 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -1.2661 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 2.4063 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -2.7096 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 -3.5128 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1185 0.2035 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 -3.7262 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 1.2733 -2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2567 -0.6774 -2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 0.3923 -3.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -0.5830 -3.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3057 -0.1058 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 1.1609 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3047 -0.6952 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0453 -1.7499 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8065 0.9910 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 -0.8574 3.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8642 0.2082 3.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 -1.1951 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 1.1647 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 3.0884 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 2.3635 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3837 1.8498 2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 1.7623 3.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2520 3.4444 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 2.5193 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 -0.2942 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 -0.8497 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 -2.8869 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -2.7739 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4811 1.6067 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 -4.3083 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8042 0.1318 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 -4.6837 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9837 0.6115 4.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 2.0264 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 4.4333 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 0.4651 -4.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 4.3030 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 -1.2636 -4.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1795 -2.1499 -3.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 13 1 0 0 0 0 3 51 1 0 0 0 0 4 14 1 0 0 0 0 4 53 1 0 0 0 0 5 15 1 0 0 0 0 5 54 1 0 0 0 0 6 20 1 0 0 0 0 6 58 1 0 0 0 0 7 21 1 0 0 0 0 7 60 1 0 0 0 0 8 26 1 0 0 0 0 8 62 1 0 0 0 0 9 26 2 0 0 0 0 10 32 1 0 0 0 0 10 64 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 35 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 26 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 29 2 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 50 1 0 0 0 0 27 30 2 0 0 0 0 27 52 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 156960881 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 212 23 216 51 133 10 214 200 161 46 127 148 205 113 171 172 4 77 62 154 66 186 70 29 173 150 151 195 217 183 84 182 194 32 174 21 145 9 49 168 152 68 76 38 206 199 88 203 100 157 218 177 207 22 189 79 128 158 64 114 40 165 178 98 71 47 197 104 61 142 138 153 208 41 164 215 94 73 184 59 86 69 82 12 176 124 103 129 45 89 196 57 42 162 106 112 169 105 211 95 48 55 109 119 111 219 146 92 65 141 147 54 156 193 122 44 74 30 107 121 108 58 97 60 192 93 134 190 53 149 155 50 101 110 191 33 187 37 125 188 72 116 25 63 85 137 36 181 131 209 11 140 8 180 163 27 123 118 185 96 1 213 81 91 80 90 117 167 78 160 7 28 204 210 43 120 102 39 31 26 20 136 17 202 13 99 175 132 52 144 179 201 139 15 6 34 24 166 130 3 35 19 87 135 16 115 5 159 83 14 143 198 18 67 75 170 56 126 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 47 1 -0.56 10 -0.53 13 0.28 14 0.28 15 0.28 16 0.14 17 0.56 18 0.34 19 0.14 2 -0.36 20 0.28 21 0.28 22 -0.14 23 -0.14 24 0.08 25 -0.15 26 0.66 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 4 -0.68 5 -0.68 50 0.15 51 0.4 52 0.15 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.68 60 0.4 61 0.15 62 0.5 63 0.15 64 0.45 7 -0.68 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 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 7 donor 1 8 acceptor 1 9 acceptor 3 8 9 26 anion 4 11 12 16 19 hydrophobe 6 1 13 14 15 17 18 rings 6 22 24 25 27 28 30 rings 6 23 29 31 32 33 34 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> -1 > <PUBCHEM_CONFORMER_ID> 095B087100000002 > <PUBCHEM_MMFF94_ENERGY> 99.1645 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.639 > <PUBCHEM_SHAPE_FINGERPRINT> 11135926 11 18118698840467935052 11421498 54 17489293201113401423 11725454 13 17240751840439132467 12128747 34 16298942040095643154 12156800 1 17033552400421161857 12422481 6 17533242931960249281 12539773 59 17559971938913658497 12655364 131 18198882809366838386 13140716 1 18193301756267178042 13402501 40 17749675086531879181 13583140 156 17240483606830414434 13726171 33 15123512561831616178 14040221 97 17682399501014337484 14114207 22 16014985715266112263 14395042 70 15403081922025288947 14932701 244 16558169627178009442 15721738 202 18271793653775435679 16067689 68 16700884970472226062 17349148 13 18340475695533966850 19309040 13 17415314755818691928 19319366 153 17915756275327257563 20764821 26 18337117847030981116 20775438 99 17479981600314680255 21033648 144 18410579526229215526 238 59 18115569475175115285 3388396 114 18129094696737761584 42767 28 18117811388290850631 437795 51 18262787584714148383 460360 51 17749384867561052882 4742675 86 18341331213926787505 50150288 127 17056715734510902121 508706 21 17240762839639173557 563151 248 17560258928538407121 6086070 43 18114450232985117906 77296 10 16056882382556867318 > <PUBCHEM_SHAPE_MULTIPOLES> 641.01 10.74 4.19 3.31 12.3 0.63 0.44 -1.22 3.51 1.43 -1.13 -7.34 -0.39 -0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 1349.302 > <PUBCHEM_SHAPE_VOLUME> 356.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093693 (Enterodiol glucuronide)
