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Showing structure for FDB017192 (Delphinidin 3-arabinoside)
131752268 -OEChem-03242322433D 50 53 0 1 0 0 0 0 0999 V2000 -0.5031 -2.9619 -0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -0.8677 -1.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 -2.8101 1.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9732 -2.0634 -1.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -5.6175 0.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 1.7963 0.3075 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5295 -1.7401 -1.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2466 2.1024 1.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 2.9400 2.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 2.8356 -2.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6096 3.4566 0.2181 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 -3.1032 0.4799 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5907 -1.8291 -0.3107 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5639 -3.9143 0.0961 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0813 -1.6480 -0.1933 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1162 -4.9434 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 -0.2043 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 1.1430 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 -0.7290 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 -0.0105 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 1.2280 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 1.7524 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 -0.5355 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 1.9372 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 2.0128 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 2.0649 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 0.1766 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1840 1.4111 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 2.6377 1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 2.5855 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 2.8981 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 -3.6425 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 -0.9550 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 -4.4015 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 -1.1837 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9054 -5.6771 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 -4.4675 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -2.2395 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -2.2220 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -1.7082 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 -6.2707 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 2.8990 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 1.7785 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7809 1.8594 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3873 -0.2306 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4831 -1.9296 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0587 1.5922 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 2.6904 3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0341 2.5536 -3.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8073 3.6022 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 16 1 0 0 0 0 5 41 1 0 0 0 0 6 18 2 0 0 0 0 6 21 1 0 0 0 0 7 23 1 0 0 0 0 7 46 1 0 0 0 0 8 28 1 0 0 0 0 8 47 1 0 0 0 0 9 29 1 0 0 0 0 9 48 1 0 0 0 0 10 30 1 0 0 0 0 10 49 1 0 0 0 0 11 31 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 25 30 1 0 0 0 0 25 43 1 0 0 0 0 26 29 2 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 M CHG 1 6 1 M END > <PUBCHEM_COMPOUND_CID> 131752268 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 42 8 36 11 35 3 24 19 15 2 40 12 34 31 26 27 14 23 10 32 6 33 37 28 21 38 18 7 20 17 43 13 4 9 44 39 22 16 30 41 29 25 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 44 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.09 18 0.85 19 -0.18 2 -0.36 20 0.03 21 0.92 22 0.09 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.68 30 0.08 31 0.08 38 0.4 39 0.4 4 -0.68 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 47 0.45 48 0.45 49 0.45 5 -0.68 50 0.45 6 -0.87 7 -0.53 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 donor 1 8 donor 1 9 donor 5 1 12 13 14 15 rings 6 20 21 23 24 27 28 rings 6 22 25 26 29 30 31 rings 6 6 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 292 > <PUBCHEM_CONFORMER_ID> 07DA614C00000001 > <PUBCHEM_MMFF94_ENERGY> 98.7154 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.365 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 18338215151082763800 1100329 8 17978227158599929966 11456790 92 17903652010117132899 11582403 64 16590805172796116301 12156800 1 18054755521861590611 12293681 4 18193832880244189266 12422481 6 18123786181773274147 12788726 201 18268973440403733051 13140716 1 18267022756721156862 13540713 4 18202290225786589396 13583140 156 17530964644714685544 140371 6 18192997242990802942 14866123 147 18338521833080576970 15131766 46 14977981310570345688 15420108 30 15254701500817900944 15775530 1 18058192582093131318 15927050 60 18195528091093697119 17138139 8 17840830128725232685 20600515 1 18050017884702132727 20739085 24 17330279879604711136 21033648 144 18270954662259007972 21033648 29 18191297179235712580 21049683 118 18125414480720849625 21796203 349 16818864045163328090 22182313 1 17917723435121377484 23558518 356 18413109476435129084 23845131 108 18264776446218366129 249057 25 17605551271027892476 283562 15 18339633525562242975 3027735 51 18411978053375001335 3380486 145 17409068640661686436 4058900 60 18051705338466436184 4073 2 18413105070685036256 4258327 124 18114470049474047084 4409770 3 18191007088347929327 469060 322 17095524019525567229 5104073 3 18341320164152542992 59755656 520 18339360760515587812 6669772 16 18121782729247416095 79837 15 18341905034479897776 9981440 41 17774418543780163168 > <PUBCHEM_SHAPE_MULTIPOLES> 573.4 9.52 6.48 1.52 15.05 7.58 -0.14 -5.81 -1.15 -8.74 -2.03 -1.36 -0.68 1.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 1265.697 > <PUBCHEM_SHAPE_VOLUME> 306 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB017192 (Delphinidin 3-arabinoside)
