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Showing structure for BMDB0095949 (4-Hydroxyestrone-2-S-glutathione)
53481521 -OEChem-09042100383D 78 81 0 1 0 0 0 0 0999 V2000 -2.6813 1.9473 0.6196 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0429 3.3059 -1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -1.4981 3.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 -0.2256 2.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4812 -0.4913 -0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -1.4325 -2.6947 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2052 2.9870 0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4679 2.8389 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 -4.0635 1.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -4.1464 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.9322 -0.8446 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7896 1.2904 -1.4719 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 -5.7695 -1.5344 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 0.6051 -0.4231 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3608 2.0801 -0.1674 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6124 0.1428 0.1643 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4862 1.1931 0.0203 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1791 3.0523 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 0.4830 -1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 2.5899 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7473 -0.2875 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 2.3322 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 1.2419 -2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1214 2.2655 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 0.7892 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4645 -0.9613 2.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -0.1954 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 1.4266 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -0.5261 2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 1.0957 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 0.1196 2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 1.5118 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 0.2291 -1.3925 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0477 0.2864 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 -1.6737 -1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 -2.8465 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1795 1.5281 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 -3.6752 -1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 -4.8179 -0.6567 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3678 2.5078 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -4.3070 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 -0.0575 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3067 -0.7566 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 1.2492 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 4.0488 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 3.1901 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0265 -0.5611 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 0.9409 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 3.3237 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 2.6046 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 -0.9875 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 0.5722 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1329 0.6182 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1430 1.6555 -3.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 1.5831 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 3.2829 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4878 2.0951 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -1.9570 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -1.0741 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 2.1960 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 -2.0410 3.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 -0.9236 3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 1.4364 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 2.3602 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 0.0871 -2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -1.2065 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3599 1.8771 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -2.4452 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3569 -3.4772 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6480 1.9383 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6553 0.5823 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 -3.0187 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 -4.0809 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -5.3566 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 -6.5659 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 -6.1456 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3542 3.6214 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -3.7998 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 32 1 0 0 0 0 2 22 2 0 0 0 0 3 29 1 0 0 0 0 3 61 1 0 0 0 0 4 31 1 0 0 0 0 4 62 1 0 0 0 0 5 34 2 0 0 0 0 6 35 2 0 0 0 0 7 40 1 0 0 0 0 7 77 1 0 0 0 0 8 40 2 0 0 0 0 9 41 1 0 0 0 0 9 78 1 0 0 0 0 10 41 2 0 0 0 0 11 33 1 0 0 0 0 11 35 1 0 0 0 0 11 66 1 0 0 0 0 12 34 1 0 0 0 0 12 37 1 0 0 0 0 12 67 1 0 0 0 0 13 39 1 0 0 0 0 13 75 1 0 0 0 0 13 76 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 35 36 1 0 0 0 0 36 38 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 40 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 41 1 0 0 0 0 39 74 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481521 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 52 110 135 143 176 90 130 69 32 205 105 66 109 159 3 150 111 73 39 152 14 158 80 18 67 20 213 164 117 195 85 68 145 13 169 89 72 82 30 97 37 165 194 148 134 15 118 12 184 177 132 175 88 36 99 61 46 43 161 155 83 74 187 23 108 114 198 128 91 44 35 131 120 40 38 59 144 33 167 126 192 179 95 211 121 201 16 139 71 11 98 149 172 64 77 133 160 79 62 156 102 154 141 212 140 92 209 103 60 180 93 41 106 21 207 182 138 147 157 151 19 22 101 65 51 146 181 4 78 6 49 96 183 53 127 208 124 17 7 34 26 63 100 163 29 119 31 199 173 115 142 25 185 55 8 116 24 94 48 28 107 137 58 112 125 54 174 189 75 129 171 166 5 122 170 202 27 81 178 113 9 47 104 153 188 86 50 123 162 197 84 42 136 204 203 2 76 57 56 87 200 45 210 70 196 206 186 193 191 168 10 190 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.33 10 -0.57 11 -0.73 12 -0.73 13 -0.99 15 0.06 17 0.14 2 -0.57 22 0.45 23 0.06 25 -0.14 26 0.14 27 -0.14 28 -0.15 29 0.08 3 -0.53 30 0.1 31 0.08 32 0.23 33 0.36 34 0.57 35 0.57 36 0.06 37 0.36 39 0.33 4 -0.53 40 0.66 41 0.66 5 -0.57 6 -0.57 60 0.15 61 0.45 62 0.45 66 0.37 67 0.37 7 -0.65 75 0.36 76 0.36 77 0.5 78 0.5 8 -0.57 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 10 acceptor 1 11 donor 1 12 donor 1 13 cation 1 13 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 40 anion 3 9 10 41 anion 5 14 15 19 22 23 rings 6 14 15 16 17 18 20 rings 6 16 17 21 25 26 27 rings 6 25 27 28 29 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 41 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 1000 > <PUBCHEM_CONFORMER_ID> 0330103100000001 > <PUBCHEM_MMFF94_ENERGY> 92.3416 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.75 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 18341889654507374268 107951 10 18341330105799423678 11181472 205 18122904232358688589 11578080 2 16805331002592310298 1200032 147 18334576828103281735 12522641 126 18198612238832096135 13782708 43 11959726067056838257 14068700 675 9943811101248418221 14114211 68 18273216365876497791 14747281 78 18189067403659924979 15183329 4 18202847643211028493 15392192 104 18407759223786690113 15484559 13 18337110073309344274 18393751 57 14562531799297238913 19309040 13 17676776469737002478 20771845 171 18266442232209992671 21772528 278 17749107845758344982 21792938 131 16199308668736694111 4058900 60 18411986840967331031 4093350 32 18262236617028554961 437795 70 17557691757840511351 46194498 28 18044931282103216623 5080951 261 18125168384212448266 5265222 85 18269836578738495565 6376802 90 17840575217615189328 > <PUBCHEM_SHAPE_MULTIPOLES> 779.84 16.74 5.75 2.51 13.14 9.97 0.86 -24.51 -7.88 -0.52 -1.65 -0.97 0.87 -1.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 1637.495 > <PUBCHEM_SHAPE_VOLUME> 440.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0095949 (4-Hydroxyestrone-2-S-glutathione)
