@MOLECULE 4-hydroxy-2-isopropyl-5-methylphenyl 6-o-(3,4,5-trihydroxybenzoyl)-beta-d-glucopyranoside 62 64 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1026 0.3373 -0.1689 O.3 1 UNL1111111111 -0.4429 2 O -2.7241 -1.8101 -0.4993 O.3 1 UNL1111111111 -0.3486 3 O -3.4827 3.5025 -1.1254 O.3 1 UNL1111111111 -0.5509 4 O -5.8472 1.7803 -0.8943 O.3 1 UNL1111111111 -0.5432 5 O -4.7109 -0.2205 0.5937 O.3 1 UNL1111111111 -0.5358 6 O 0.1357 1.9465 0.0357 O.3 1 UNL1111111111 -0.3938 7 O 2.5337 -3.2557 -0.0362 O.3 1 UNL1111111111 -0.5057 8 O 0.8735 2.6253 2.0457 O.2 1 UNL1111111111 -0.4994 9 O 3.9780 -1.2700 -1.1308 O.3 1 UNL1111111111 -0.5303 10 O 5.8828 2.7493 0.2981 O.3 1 UNL1111111111 -0.4170 11 O 6.1243 0.3437 -0.8045 O.3 1 UNL1111111111 -0.4015 12 C -3.5388 2.2496 -0.4807 C.3 1 UNL1111111111 0.0450 13 C -4.5526 1.3356 -1.2050 C.3 1 UNL1111111111 0.0439 14 C -2.1014 1.6910 -0.5932 C.3 1 UNL1111111111 0.0739 15 C -4.3682 -0.1349 -0.7674 C.3 1 UNL1111111111 0.0351 16 C -2.8906 -0.5030 -1.0023 C.3 1 UNL1111111111 0.2440 17 C -1.1730 2.3953 0.3978 C.3 1 UNL1111111111 -0.0476 18 C -1.3878 -2.1495 -0.3689 C.ar 1 UNL1111111111 0.1483 19 C -0.8760 -2.2959 0.9246 C.ar 1 UNL1111111111 0.0120 20 C -1.7296 -2.0099 2.1279 C.3 1 UNL1111111111 -0.0698 21 C -0.6376 -2.3914 -1.5199 C.ar 1 UNL1111111111 -0.1958 22 C 0.4571 -2.6924 1.0502 C.ar 1 UNL1111111111 -0.2674 23 C 0.6935 -2.7774 -1.3982 C.ar 1 UNL1111111111 -0.0196 24 C 1.2067 -2.9117 -0.0998 C.ar 1 UNL1111111111 0.2031 25 C -1.7342 -3.2044 3.0888 C.3 1 UNL1111111111 -0.4445 26 C -1.2166 -0.7434 2.8237 C.3 1 UNL1111111111 -0.4477 27 C 1.0989 2.1143 0.9779 C.2 1 UNL1111111111 0.6009 28 C 1.5551 -3.0105 -2.5844 C.3 1 UNL1111111111 -0.4381 29 C 2.3965 1.6155 0.4789 C.ar 1 UNL1111111111 -0.0604 30 C 3.5078 2.4451 0.6367 C.ar 1 UNL1111111111 -0.2595 31 C 2.4982 0.3556 -0.1022 C.ar 1 UNL1111111111 -0.2330 32 C 3.7550 -0.0766 -0.5259 C.ar 1 UNL1111111111 0.1873 33 C 4.7539 2.0064 0.1902 C.ar 1 UNL1111111111 0.2148 34 C 4.8944 0.7350 -0.3952 C.ar 1 UNL1111111111 0.1250 35 H -3.8424 2.4109 0.5773 H 1 UNL1111111111 0.1426 36 H -4.4942 1.4600 -2.3098 H 1 UNL1111111111 0.1592 37 H -1.7092 1.7629 -1.6329 H 1 UNL1111111111 0.1587 38 H -5.0794 -0.8246 -1.2707 H 1 UNL1111111111 0.1721 39 H -2.5518 -0.4416 -2.0553 H 1 UNL1111111111 0.1287 40 H -1.3937 2.1287 1.4484 H 1 UNL1111111111 0.1551 41 H -1.2062 3.4951 0.2738 H 1 UNL1111111111 0.1609 42 H -4.3960 3.8473 -1.2582 H 1 UNL1111111111 0.3391 43 H -6.1321 1.4150 -0.0212 H 1 UNL1111111111 0.3405 44 H -3.9023 -0.1205 1.1553 H 1 UNL1111111111 0.3395 45 H -2.7880 -1.8303 1.7968 H 1 UNL1111111111 0.1546 46 H -1.0919 -2.2779 -2.5017 H 1 UNL1111111111 0.1700 47 H 0.8981 -2.8119 2.0368 H 1 UNL1111111111 0.1731 48 H -0.2134 -0.8842 3.2402 H 1 UNL1111111111 0.1503 49 H -1.8753 -0.4456 3.6453 H 1 UNL1111111111 0.1453 50 H -1.1575 0.0943 2.1156 H 1 UNL1111111111 0.1573 51 H -0.7464 -3.3864 3.5239 H 1 UNL1111111111 0.1452 52 H -2.0454 -4.1215 2.5746 H 1 UNL1111111111 0.1491 53 H -2.4326 -3.0377 3.9169 H 1 UNL1111111111 0.1482 54 H 0.9774 -3.2499 -3.4869 H 1 UNL1111111111 0.1548 55 H 2.2621 -3.8405 -2.4235 H 1 UNL1111111111 0.1696 56 H 2.1625 -2.1170 -2.8153 H 1 UNL1111111111 0.1745 57 H 2.8328 -3.4046 0.8943 H 1 UNL1111111111 0.3413 58 H 3.4015 3.4187 1.1115 H 1 UNL1111111111 0.1769 59 H 1.6187 -0.2740 -0.2346 H 1 UNL1111111111 0.1864 60 H 3.3725 -1.9895 -0.7949 H 1 UNL1111111111 0.3741 61 H 5.6987 3.6210 0.7345 H 1 UNL1111111111 0.3188 62 H 6.0681 -0.5802 -1.1831 H 1 UNL1111111111 0.3336 @BOND 1 1 14 1 2 1 16 1 3 2 16 1 4 2 18 1 5 3 12 1 6 3 42 1 7 4 13 1 8 4 43 1 9 5 15 1 10 5 44 1 11 6 17 1 12 6 27 1 13 7 24 1 14 7 57 1 15 8 27 2 16 9 32 1 17 9 60 1 18 10 33 1 19 10 61 1 20 11 34 1 21 11 62 1 22 12 13 1 23 12 14 1 24 12 35 1 25 13 15 1 26 13 36 1 27 14 17 1 28 14 37 1 29 15 16 1 30 15 38 1 31 16 39 1 32 17 40 1 33 17 41 1 34 18 19 ar 35 18 21 ar 36 19 20 1 37 19 22 ar 38 20 25 1 39 20 26 1 40 20 45 1 41 21 23 ar 42 21 46 1 43 22 24 ar 44 22 47 1 45 23 24 ar 46 23 28 1 47 25 51 1 48 25 52 1 49 25 53 1 50 26 48 1 51 26 49 1 52 26 50 1 53 27 29 1 54 28 54 1 55 28 55 1 56 28 56 1 57 29 30 ar 58 29 31 ar 59 30 33 ar 60 30 58 1 61 31 32 ar 62 31 59 1 63 32 34 ar 64 33 34 ar