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Showing structure for BMDB0005790 (Tannin)
22833652 -OEChem-03232314463D 64 68 0 1 0 0 0 0 0999 V2000 -0.4481 3.4891 -0.9212 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 1.7647 1.8533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 1.1751 -1.4594 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 3.7194 -0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 2.7726 2.7142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 2.1948 0.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -0.2293 2.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 0.2005 -2.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 3.1763 -1.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -2.3909 -1.9635 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8979 -3.1039 1.6311 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 0.2055 -0.0739 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8638 -1.5660 -1.9855 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6463 -4.0923 1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 -3.0543 -0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8116 -1.3523 2.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1060 -0.8784 -2.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2915 -2.2238 0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 2.0281 0.9458 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6821 2.4446 -0.4327 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2034 3.1186 1.4426 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4863 2.4928 -1.3894 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9339 3.3034 0.4172 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4565 0.4269 2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 -0.1278 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 0.1558 -1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 -1.0253 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 -0.9943 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 -1.5039 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 2.2490 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 0.2806 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 -1.5001 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 -2.5539 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 -1.5150 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 1.0815 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 -0.1999 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -1.0905 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -3.0719 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 -2.5548 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 0.6462 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8943 0.4072 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7307 -0.7026 1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3839 -0.4637 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4754 -1.1378 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 1.1092 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 1.7483 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 4.0552 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 2.8037 -2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4996 4.2011 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 3.9527 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 3.4751 2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 0.9708 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 -1.1066 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4753 1.1675 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 0.7427 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -2.7221 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 -2.7459 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9311 0.8216 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7430 -1.1753 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 -4.3193 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 -2.5906 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2254 -0.9140 2.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9158 -0.2939 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2246 -2.5604 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 50 1 0 0 0 0 5 21 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 30 1 0 0 0 0 7 24 2 0 0 0 0 8 26 2 0 0 0 0 9 30 2 0 0 0 0 10 32 1 0 0 0 0 10 56 1 0 0 0 0 11 33 1 0 0 0 0 11 57 1 0 0 0 0 12 36 1 0 0 0 0 12 58 1 0 0 0 0 13 37 1 0 0 0 0 13 59 1 0 0 0 0 14 38 1 0 0 0 0 14 60 1 0 0 0 0 15 39 1 0 0 0 0 15 61 1 0 0 0 0 16 42 1 0 0 0 0 16 62 1 0 0 0 0 17 43 1 0 0 0 0 17 63 1 0 0 0 0 18 44 1 0 0 0 0 18 64 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 32 2 0 0 0 0 28 29 1 0 0 0 0 28 34 2 0 0 0 0 29 33 2 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 31 52 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 34 53 1 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 36 37 2 0 0 0 0 38 39 2 0 0 0 0 40 43 1 0 0 0 0 40 54 1 0 0 0 0 41 42 2 0 0 0 0 41 55 1 0 0 0 0 42 44 1 0 0 0 0 43 44 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22833652 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 13 15 4 12 14 2 8 18 6 20 27 9 10 7 5 19 25 21 11 16 17 3 23 22 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 57 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 -0.53 14 -0.53 15 -0.53 16 -0.53 17 -0.53 18 -0.53 19 0.28 2 -0.43 20 0.28 21 0.28 22 0.56 23 0.56 24 0.63 25 0.09 26 0.63 28 0.09 3 -0.43 30 0.63 31 -0.15 32 0.08 33 0.08 34 -0.15 35 0.09 36 0.08 37 0.08 38 0.08 39 0.08 4 -0.68 40 -0.15 41 -0.15 42 0.08 43 0.08 44 0.08 5 -0.68 50 0.4 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.45 57 0.45 58 0.45 59 0.45 6 -0.43 60 0.45 61 0.45 62 0.45 63 0.45 64 0.45 7 -0.57 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 21 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 16 donor 1 17 donor 1 18 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 19 20 21 22 23 rings 6 25 27 31 32 36 37 rings 6 28 29 33 34 38 39 rings 6 35 40 41 42 43 44 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 44 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 998 > <PUBCHEM_CONFORMER_ID> 015C69F400000001 > <PUBCHEM_MMFF94_ENERGY> 169.4483 > <PUBCHEM_FEATURE_SELFOVERLAP> 106.631 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 17561090194458780286 1100329 8 18335984276027678798 11285246 1 17263321369578090910 11513181 2 18127125265137635439 11578080 2 15480669149129054698 11828532 37 18191594266603017323 12422481 6 11887397915817235964 13383661 66 18272945902816262034 13782708 43 18198914600230038270 14787075 74 18341892961627106060 20764821 26 18192160510632070659 21033648 29 18201145577603727409 23559900 14 18186797007244698269 24893992 56 18335701672661856235 3052486 1 18334856083046020066 35225 105 18192696874347364528 392239 28 18269838610083693392 463206 1 18269263729391475505 469060 322 17823146639796623908 508706 21 18409725154312789289 563151 74 16414332633372631762 6086070 43 18265596831747907915 6669772 16 17983855872239829408 9896288 288 18051965919260357608 > <PUBCHEM_SHAPE_MULTIPOLES> 799.85 11.7 4.52 2.24 4.44 1.14 -0.43 -5.05 2.53 0.96 -0.88 -0.36 0.02 1.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 1792.011 > <PUBCHEM_SHAPE_VOLUME> 413.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0005790 (Tannin)
