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Showing structure for CHEM030910: Epicatechin 6-C-glucoside
131752183 -OEChem-09042108243D 56 59 0 1 0 0 0 0 0999 V2000 3.8700 -1.0436 -0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 2.6167 -0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 2.1134 1.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3388 -0.2486 0.6511 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 0.1283 -0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 -0.1378 1.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 1.5633 1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0123 -3.4744 -0.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9188 0.5667 -3.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5932 -1.9050 0.8396 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5241 0.3857 -0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 0.2419 -0.6525 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9538 1.3512 0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4756 1.2600 0.4086 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9188 -0.1649 0.7397 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2927 -1.1678 -0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9043 0.2125 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 -0.0010 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 0.0233 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 -0.1993 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 0.1438 1.5845 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6315 -2.6065 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 -0.4268 0.2511 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8843 0.1407 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 0.3769 -1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1614 0.3440 -1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4459 -0.2127 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3497 -1.1655 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9130 0.9374 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7206 -0.9682 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2839 1.1345 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1876 0.1818 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 0.4027 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 1.3405 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 1.6249 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6403 -0.4072 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 -0.9953 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 -1.2504 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 0.4371 2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 -0.2558 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7111 -2.7834 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2414 -2.8513 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -1.5120 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 0.4690 -2.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 2.6679 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 1.8151 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5951 -0.0471 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 -0.5088 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 1.8825 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -4.3836 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 0.6602 -3.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9844 -2.0603 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 1.6980 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6343 2.0360 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0911 -2.6299 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6602 1.2322 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 45 1 0 0 0 0 3 14 1 0 0 0 0 3 46 1 0 0 0 0 4 15 1 0 0 0 0 4 47 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 19 1 0 0 0 0 6 48 1 0 0 0 0 7 21 1 0 0 0 0 7 49 1 0 0 0 0 8 22 1 0 0 0 0 8 50 1 0 0 0 0 9 25 1 0 0 0 0 9 51 1 0 0 0 0 10 30 1 0 0 0 0 10 55 1 0 0 0 0 11 32 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752183 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 102 101 50 90 53 77 1 100 52 71 65 59 79 58 92 91 96 46 84 42 8 69 17 40 93 34 55 94 85 43 44 49 97 62 81 60 41 13 54 80 82 64 78 21 15 73 51 74 39 28 70 12 61 3 67 11 45 24 88 95 35 75 37 33 72 66 98 29 26 57 56 83 25 31 89 23 9 30 38 48 76 14 87 16 86 47 99 63 32 27 36 10 18 68 7 19 22 6 4 20 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.56 10 -0.53 11 -0.53 12 0.42 13 0.28 14 0.28 15 0.28 16 0.28 17 -0.14 18 -0.14 19 0.08 2 -0.68 20 0.14 21 0.28 22 0.28 23 0.42 24 0.08 25 0.08 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 0.08 4 -0.68 44 0.15 45 0.4 46 0.4 47 0.4 48 0.45 49 0.4 5 -0.36 50 0.4 51 0.45 52 0.15 53 0.15 54 0.15 55 0.45 56 0.45 6 -0.53 7 -0.68 8 -0.68 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 donor 6 1 12 13 14 15 16 rings 6 17 18 19 24 25 26 rings 6 27 28 29 30 31 32 rings 6 5 18 20 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 90 > <PUBCHEM_CONFORMER_ID> 07DA60F700000002 > <PUBCHEM_MMFF94_ENERGY> 98.4098 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.56 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16774075176474277058 10299344 5 12468356843378278089 10906281 52 16056608702338825527 10951579 204 17315076554217175437 11646440 116 17312827074097844133 11719270 70 16487256543177257983 11963148 33 16343975919023987087 12166972 35 17894352202522905485 12236239 1 17989205927951807130 12741549 16 18186791475638719876 13533116 47 18343302552893313842 13617811 41 15719395001565710694 13782708 43 18261393295504247182 13862211 1 16081081588941786053 13914758 101 18336266739353581657 14068700 675 17022620870918247477 14118638 360 17917999347846316896 14294032 229 15286751379571526167 14849402 71 13542167433720431995 15131766 46 17982160434211073628 15183329 4 15791731905974503107 15419008 91 18041824182476566997 15475509 8 16951133858816240191 15849732 13 18260265257035857919 173720 79 17203324503336720684 18222031 100 17022626373055760804 18681886 176 17822289124101319105 19319366 153 17132114628099771247 19377110 9 16128382540788537939 20028762 73 17458062681290660555 20157964 124 18342458162454587760 20505436 4 17560230462439376332 20771845 171 16988572312100947804 21033648 29 17895748633956402288 21130935 74 18410858750627596387 21267235 1 15936405628735267084 21344244 78 17702935939032398146 21814621 53 18409445860958094665 22956985 138 16269417885526875446 23522609 53 13768501773628145527 23536379 177 18410011027109229225 23559900 14 18334010614112112641 23569943 247 17388530515000996010 23576562 1 15648203921258823375 24771293 8 17240480359682547588 3044373 193 18409735092282134804 335352 9 16081091493136506998 3383291 50 17168432657629393243 3633792 109 18336825287070707827 4017518 198 18114186324245878530 404807 14 17546170696900092355 4073 2 18041563653896875778 4325135 7 15554448500507511721 4340502 62 18272088318602006046 4516262 110 17845648283558336800 469060 322 15051470309180109875 5486654 2 15195567926723546421 59755656 215 17312821546036759731 6086070 43 14996576122138359689 6441014 3 17115794315528759830 77296 10 18411139104279634865 > <PUBCHEM_SHAPE_MULTIPOLES> 593.98 21.09 1.94 1.66 18.63 0.91 -0.42 4.48 2.09 -2.89 -0.16 -0.91 -0.42 1.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 1298.327 > <PUBCHEM_SHAPE_VOLUME> 317.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030910: Epicatechin 6-C-glucoside
