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Showing structure for FDB003909 (Apigenin 7-apiosyl-glucoside)
101926832 -OEChem-10012102243D 68 72 0 1 0 0 0 0 0999 V2000 3.0379 -0.6930 0.5335 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 -4.7243 -0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -2.5446 0.1019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1125 -5.1191 1.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 -2.3772 1.6288 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0152 -3.2328 -1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9964 -1.3019 -0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 1.5629 0.9948 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8658 1.4186 -0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 -5.4195 -0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 1.8829 0.1808 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 5.8047 -0.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0127 5.8852 -0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1485 -0.3447 -0.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 -4.3515 0.2261 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2845 -1.8074 -0.3259 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2629 -3.0694 0.4596 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7697 -2.1755 -0.2904 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1718 -3.5712 0.5342 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6360 -0.9710 -0.6589 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2350 0.2659 0.1453 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1057 -5.0727 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 -2.9594 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7225 0.4844 0.1120 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4440 -4.1509 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 2.3259 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 1.7368 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 3.6925 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 2.5178 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 4.4762 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 3.8826 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 4.6827 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 2.6321 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 3.9523 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6289 1.8518 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6834 2.1738 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 0.7918 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8663 1.4358 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9401 0.0538 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9945 0.3758 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 -1.5396 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -2.3847 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 -2.5397 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -3.8730 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5886 -0.7704 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5877 0.1820 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -6.1623 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 -4.7318 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 -3.8374 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 -3.2186 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 0.7482 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 -3.5517 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 -3.6617 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5739 -5.9503 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 -1.6312 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7567 -2.9244 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0747 -1.4690 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5624 1.5135 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9054 -5.2628 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 0.6780 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 4.1456 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2456 4.5180 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 6.2440 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6006 2.9930 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 0.5281 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6838 1.6905 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 -0.7705 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0624 -1.0388 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 54 1 0 0 0 0 5 17 1 0 0 0 0 5 55 1 0 0 0 0 6 18 1 0 0 0 0 6 56 1 0 0 0 0 7 20 1 0 0 0 0 7 57 1 0 0 0 0 8 24 1 0 0 0 0 8 26 1 0 0 0 0 9 21 1 0 0 0 0 9 58 1 0 0 0 0 10 25 1 0 0 0 0 10 59 1 0 0 0 0 11 29 1 0 0 0 0 11 33 1 0 0 0 0 12 30 1 0 0 0 0 12 63 1 0 0 0 0 13 32 2 0 0 0 0 14 40 1 0 0 0 0 14 68 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101926832 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 38 149 125 111 177 12 80 152 84 42 113 68 126 131 119 194 157 137 24 77 153 138 54 107 161 142 67 35 198 139 53 118 59 147 182 171 75 33 55 165 136 65 31 184 32 98 73 88 90 11 27 178 193 106 47 135 50 128 94 129 183 116 127 195 140 115 156 57 70 144 167 150 40 22 102 181 155 39 60 163 120 49 21 101 79 72 108 179 85 36 78 112 169 6 97 62 175 164 91 121 58 4 48 188 158 25 145 10 44 63 71 15 110 186 176 191 52 56 170 46 16 66 37 96 61 174 104 2 34 185 93 86 43 134 74 166 99 162 29 196 117 17 141 189 14 28 124 146 190 7 26 197 173 45 92 76 13 100 180 81 20 87 130 83 154 82 151 8 159 103 30 122 109 41 143 18 123 5 19 132 105 160 64 172 89 114 9 133 3 187 168 51 69 192 148 95 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 55 1 -0.56 10 -0.68 11 -0.16 12 -0.53 13 -0.57 14 -0.53 15 0.28 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.56 25 0.28 26 0.08 27 -0.15 28 -0.15 29 0.08 3 -0.56 30 0.08 31 0.09 32 0.47 33 0.05 34 -0.14 35 0.03 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.08 5 -0.68 54 0.4 55 0.4 56 0.4 57 0.4 58 0.4 59 0.4 6 -0.68 60 0.15 61 0.15 62 0.15 63 0.45 64 0.15 65 0.15 66 0.15 67 0.15 68 0.45 7 -0.68 8 -0.36 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 25 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 13 acceptor 1 14 donor 1 2 acceptor 1 3 acceptor 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 1 9 donor 5 2 15 17 19 22 rings 6 1 16 18 20 21 24 rings 6 11 29 31 32 33 34 rings 6 26 27 28 29 30 31 rings 6 35 36 37 38 39 40 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 40 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 24 > <PUBCHEM_CONFORMER_ID> 061347B000000001 > <PUBCHEM_MMFF94_ENERGY> 134.8466 > <PUBCHEM_FEATURE_SELFOVERLAP> 127.043 > <PUBCHEM_SHAPE_FINGERPRINT> 10305334 12 18202285771942400941 10864689 126 18265894666533902887 11227688 84 18124577701180930317 13383661 66 17629773274940924158 1361 2 18410854335363773369 14394314 77 18267309721104350473 144659 178 18336548321277298108 15320291 9 17906157804793112019 15320467 1 18411135792791472695 15483637 11 18265894855180219259 15538507 32 18411141315971514390 15975801 100 17458889453852244342 16993438 75 18334586715429675754 20764821 26 18337111275741574215 20775438 99 17910923023657830789 21133410 62 18115854227708037983 22311459 1 18266456688918099112 23516275 137 16916525687066303990 325973 47 18267018551826673063 463206 1 18411419518304887148 5309563 4 18339077069567854341 636783 129 18269015154513034779 66674814 147 18413109433385476409 9961470 85 18268982267141788097 > <PUBCHEM_SHAPE_MULTIPOLES> 741.01 13.15 10.26 0.94 2.13 2.9 -0.06 2.75 2.49 -4.29 0.2 -0.25 0.42 0.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 1615.967 > <PUBCHEM_SHAPE_VOLUME> 399.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003909 (Apigenin 7-apiosyl-glucoside)
