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Showing structure for FDB007414 (Cyanidin 3-O-alpha-L-galactoside)
92448832 -OEChem-03252316563D 53 56 0 1 0 0 0 0 0999 V2000 0.8884 2.7159 0.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 0.4892 -0.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 1.6386 0.5699 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 4.0026 0.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -0.2348 1.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.6491 -1.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 -1.8156 0.1223 O 0 3 0 0 0 0 0 0 0 0 0 0 -3.8166 2.6961 -0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7679 -0.9812 0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 -3.4231 -2.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4089 -5.0565 -0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 1.6931 0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1642 3.1346 -0.2316 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6268 1.1476 1.2188 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6646 3.2336 -0.5425 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1551 1.3412 0.8403 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2133 4.6707 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5008 0.0879 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -1.3616 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 0.9483 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 0.4742 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 -0.8960 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -2.3323 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9865 1.3531 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4195 -1.3846 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -2.4267 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 -3.1520 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2848 0.8614 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5009 -0.5055 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 -3.3407 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 -4.0662 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -4.1604 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 1.0535 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 3.4730 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 1.6632 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 2.6391 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 1.0692 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 5.2176 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0445 5.2025 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 2.0038 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 3.8352 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 -0.5602 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 5.5735 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 2.0134 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 -2.4508 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 -1.7950 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 -3.0853 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1312 1.5442 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 -4.6983 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 3.1335 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3917 -0.2361 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 -2.7807 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 -5.5351 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 19 2 0 0 0 0 7 22 1 0 0 0 0 8 24 1 0 0 0 0 8 50 1 0 0 0 0 9 29 1 0 0 0 0 9 51 1 0 0 0 0 10 30 1 0 0 0 0 10 52 1 0 0 0 0 11 32 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 31 2 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 M CHG 1 7 1 M END > <PUBCHEM_COMPOUND_CID> 92448832 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 93 81 101 48 31 51 47 98 91 88 74 64 94 29 63 20 40 52 13 58 85 84 97 38 55 83 17 68 6 53 11 103 50 106 5 24 46 104 18 95 99 76 66 89 9 105 71 10 96 60 67 61 59 70 56 45 57 7 12 90 72 4 79 65 92 39 80 28 42 33 43 54 73 3 44 26 86 34 36 100 37 27 62 15 30 35 102 21 75 77 82 25 22 19 14 41 16 87 23 49 8 32 2 78 69 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.09 19 0.85 2 -0.36 20 -0.18 21 0.03 22 0.92 23 0.09 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 0.08 31 -0.15 32 0.08 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 52 0.45 53 0.45 6 -0.68 7 -0.87 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 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 6 acceptor 1 6 donor 1 8 donor 1 9 donor 6 1 12 13 14 15 16 rings 6 21 22 24 25 28 29 rings 6 23 26 27 30 31 32 rings 6 7 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <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> 147 > <PUBCHEM_CONFORMER_ID> 0582A84000000001 > <PUBCHEM_MMFF94_ENERGY> 101.112 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18411418372714085913 10411042 1 18050849922889054099 10940486 97 17831297569055559212 11578080 2 17460298967914380399 12160290 23 17257338252290063331 12422481 6 17838860834448755370 12788726 201 17325779071579957115 13140716 1 18051130586696246283 133893 2 18128560213563100523 13540713 4 18259982640388844797 138480 1 18266740181937438906 14725015 67 18339359661863848434 14790565 3 18049725414878078377 15324884 4 17052151343901320318 15927050 60 18269838777619897895 18681886 176 18194677296732411496 20028762 73 18125435560768348055 20101258 96 17834405518394819619 20600515 1 17411349715109610861 21033648 144 17898275359085026701 21033648 29 17914040160735394128 21049683 271 18264787487951588958 21133410 221 16539829499383528178 21133665 82 18339926017978906502 22311459 1 18195527224517137481 23366157 5 18334859394344901663 23559900 14 18266734697986654571 23598288 3 17185034410887187780 244849 19 17969809461187004547 255183 451 18200033924436306135 3298306 158 18341337789775087790 340366 18 18046067326865952140 3411729 13 18412824685628075891 4017518 198 17987243399456389126 5104073 3 18340217285286166307 5265222 85 18122916592656751564 532947 4 18412552002544235662 5385378 56 18342746221336426257 59755656 215 18410856581573640143 9981440 41 18192712478290904219 > <PUBCHEM_SHAPE_MULTIPOLES> 593.98 9.52 7.24 1.14 14.85 0.8 -0.23 -1.35 1.17 -10.06 -1.54 -1.05 0.42 1.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 1302.493 > <PUBCHEM_SHAPE_VOLUME> 316.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB007414 (Cyanidin 3-O-alpha-L-galactoside)
