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Showing structure for CHEM021919: Cyanidin 3-arabinoside
131752259 -OEChem-03242316003D 49 52 0 1 0 0 0 0 0999 V2000 -1.0924 -1.8523 0.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 -0.9950 -1.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9191 -4.8153 0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1639 -1.7420 -1.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6192 -1.1542 2.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 1.6015 0.1121 O 0 3 0 0 0 0 0 0 0 0 0 0 4.3715 -2.2655 -0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2502 1.5802 1.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 3.2830 1.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 3.7455 -0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 -3.5724 0.0917 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2027 -2.7615 -1.1179 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1093 -2.7353 1.2675 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8976 -2.1435 -0.6407 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1903 -1.8752 1.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 -0.3978 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 0.9978 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 -1.0271 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9546 -0.3698 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8242 0.9235 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 1.7208 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1997 -1.0047 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 1.5779 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 2.1691 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 1.9528 -1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 -0.3471 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1704 0.9422 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 2.8496 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 2.6331 -1.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 3.0816 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 -3.7794 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 -3.3420 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 -3.3515 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -2.9055 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0063 -2.4942 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 -1.1443 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 -5.2967 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9989 -2.1810 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 -2.0373 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 -0.6116 3.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 2.5828 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 1.9847 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 1.6180 -2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2744 -0.8398 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0555 2.8086 -2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 -2.5296 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0246 0.9950 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 3.0323 2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 3.8128 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 37 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 5 15 1 0 0 0 0 5 40 1 0 0 0 0 6 17 2 0 0 0 0 6 20 1 0 0 0 0 7 22 1 0 0 0 0 7 46 1 0 0 0 0 8 27 1 0 0 0 0 8 47 1 0 0 0 0 9 28 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 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 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 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 41 1 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 M CHG 1 6 1 M END > <PUBCHEM_COMPOUND_CID> 131752259 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 42 62 54 57 29 39 59 58 36 61 27 28 44 49 9 6 52 66 31 63 46 18 50 10 4 37 47 56 14 35 12 5 41 19 34 60 26 64 7 30 51 40 17 48 45 33 65 25 38 21 15 3 43 16 8 23 22 55 53 13 2 20 24 32 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.09 17 0.85 18 -0.18 19 0.03 2 -0.36 20 0.92 21 0.09 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.68 30 0.08 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.4 41 0.15 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 6 -0.87 7 -0.53 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 10 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 11 12 13 14 rings 6 19 20 22 23 26 27 rings 6 21 24 25 28 29 30 rings 6 6 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 226 > <PUBCHEM_CONFORMER_ID> 07DA614300000001 > <PUBCHEM_MMFF94_ENERGY> 95.9517 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.285 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 17905597809983633222 11578080 2 17058624460599759147 11582403 64 15868530456660214549 12156800 1 17981004684153702659 12160290 23 18338255802932240077 12422481 6 18048354147932107809 12553582 1 18120108426847597998 12597179 24 17972041345147614513 12788726 201 18267280166869546515 13004483 165 18117570724003623993 13134695 92 17617935176889061695 13135754 10 17750538254741482651 13140716 1 18123188171558729133 13540713 4 18201720657299068998 13965767 371 17841472268674058915 140371 6 18263922309844899958 14955137 171 17040925832697493468 15420108 30 14895535019587743176 15775530 1 17986974984842502206 17138139 8 17768205178081711061 17980427 23 17272026525600449147 20587220 17 17268942099612116209 20739085 24 17617663593127269628 21033648 29 17972587802453552156 21049683 118 18050255151559477489 21344244 78 17907040695698767811 22182313 1 17989212568799539300 23419403 2 16915355914073787171 23558518 356 18410005533598144814 23845131 108 18192430758674994021 238918 7 18194144944626666475 24893989 43 14148026901978588488 283562 15 18263912405919710362 3380486 145 18195247956320713063 3383291 50 17474391271062476518 35225 105 18261939778958952353 4058900 60 17833276319948435916 4073 2 18410847756148926952 4258327 124 18113343028770540380 4409770 3 18337099159770597239 460360 51 18411990135386530430 474 4 17914607263990605764 484985 159 16732978747452943610 5104073 3 18339062853927316120 59755656 520 18266169544171990724 6004065 56 17692233558091872966 7097593 13 17618801579077838575 81228 2 18261390087147489333 9981440 41 17915997145698611518 > <PUBCHEM_SHAPE_MULTIPOLES> 558.69 9.51 5.28 1.73 15.44 1.46 -0.73 -2.55 -2.51 -8.46 -0.12 -1.71 0.07 1.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 1232.21 > <PUBCHEM_SHAPE_VOLUME> 298.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM021919: Cyanidin 3-arabinoside
