@MOLECULE 4-hydroxy-2-isopropyl-5-methylphenyl 3-o-(3,4,5-trihydroxybenzoyl)-beta-d-glucopyranoside 62 64 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9367 -1.6732 0.2137 O.3 1 UNL1111111111 -0.4272 2 O 0.5921 -2.0707 -0.0022 O.3 1 UNL1111111111 -0.4124 3 O -1.3996 -0.1717 -0.6651 O.3 1 UNL1111111111 -0.3870 4 O -1.9969 -4.4061 0.7213 O.3 1 UNL1111111111 -0.5621 5 O -2.1326 -3.3715 -2.0204 O.3 1 UNL1111111111 -0.5295 6 O -1.0478 -1.4199 3.2851 O.3 1 UNL1111111111 -0.5419 7 O 1.7966 -2.6143 -1.8203 O.2 1 UNL1111111111 -0.4882 8 O -3.2498 4.9086 0.0915 O.3 1 UNL1111111111 -0.4736 9 O 3.3701 0.7837 2.7949 O.3 1 UNL1111111111 -0.4262 10 O 5.3872 1.1348 -1.4875 O.3 1 UNL1111111111 -0.4840 11 O 5.2182 1.9388 1.1297 O.3 1 UNL1111111111 -0.4632 12 C -0.4248 -2.9899 -0.3858 C.3 1 UNL1111111111 0.0295 13 C -1.1907 -3.2582 0.9259 C.3 1 UNL1111111111 0.0721 14 C -1.3140 -2.3689 -1.4743 C.3 1 UNL1111111111 0.0580 15 C -2.1825 -2.1480 1.3042 C.3 1 UNL1111111111 0.0662 16 C -2.2497 -1.2667 -0.9304 C.3 1 UNL1111111111 0.2637 17 C -1.4570 -0.9860 2.0074 C.3 1 UNL1111111111 -0.0485 18 C -1.9742 1.0544 -0.4551 C.ar 1 UNL1111111111 0.1583 19 C -1.0500 2.1186 -0.5118 C.ar 1 UNL1111111111 -0.0240 20 C 0.3982 1.8237 -0.7859 C.3 1 UNL1111111111 -0.0572 21 C 1.6757 -1.9601 -0.8176 C.2 1 UNL1111111111 0.6056 22 C -3.3217 1.2487 -0.1792 C.ar 1 UNL1111111111 -0.2328 23 C -1.5336 3.4047 -0.3222 C.ar 1 UNL1111111111 -0.2113 24 C -3.8051 2.5450 0.0160 C.ar 1 UNL1111111111 -0.0749 25 C 2.6080 -0.9462 -0.2854 C.ar 1 UNL1111111111 -0.0657 26 C -2.8963 3.6022 -0.0689 C.ar 1 UNL1111111111 0.2084 27 C 0.6046 1.7090 -2.3031 C.3 1 UNL1111111111 -0.4399 28 C 1.3355 2.8818 -0.1947 C.3 1 UNL1111111111 -0.4528 29 C -5.2451 2.7868 0.3060 C.3 1 UNL1111111111 -0.4401 30 C 3.5428 -0.4143 -1.1785 C.ar 1 UNL1111111111 -0.2448 31 C 2.5515 -0.5435 1.0455 C.ar 1 UNL1111111111 -0.1855 32 C 3.4553 0.4250 1.4945 C.ar 1 UNL1111111111 0.2295 33 C 4.4307 0.5511 -0.7157 C.ar 1 UNL1111111111 0.1851 34 C 4.3961 0.9864 0.6163 C.ar 1 UNL1111111111 0.0724 35 H 0.0394 -3.9280 -0.7757 H 1 UNL1111111111 0.1614 36 H -0.4824 -3.4378 1.7707 H 1 UNL1111111111 0.1580 37 H -0.7107 -2.0026 -2.3379 H 1 UNL1111111111 0.1777 38 H -2.9937 -2.5722 1.9490 H 1 UNL1111111111 0.1625 39 H -3.0728 -1.0076 -1.6342 H 1 UNL1111111111 0.1563 40 H -2.0987 -0.0907 2.0743 H 1 UNL1111111111 0.1382 41 H -0.5062 -0.7052 1.5091 H 1 UNL1111111111 0.1764 42 H -1.4587 -5.2225 0.7298 H 1 UNL1111111111 0.3229 43 H -2.6356 -3.8225 -1.2932 H 1 UNL1111111111 0.3426 44 H 0.6576 0.8353 -0.3144 H 1 UNL1111111111 0.1580 45 H -1.8031 -1.4499 3.9037 H 1 UNL1111111111 0.3102 46 H -4.0060 0.4046 -0.1039 H 1 UNL1111111111 0.1801 47 H -0.8772 4.2725 -0.3690 H 1 UNL1111111111 0.1799 48 H -0.0303 0.9208 -2.7256 H 1 UNL1111111111 0.1509 49 H 1.6441 1.4660 -2.5422 H 1 UNL1111111111 0.1380 50 H 0.3520 2.6449 -2.8123 H 1 UNL1111111111 0.1451 51 H 1.2403 3.8458 -0.7042 H 1 UNL1111111111 0.1442 52 H 2.3824 2.5710 -0.2844 H 1 UNL1111111111 0.1439 53 H 1.1296 3.0422 0.8703 H 1 UNL1111111111 0.1517 54 H -5.8197 1.8499 0.3659 H 1 UNL1111111111 0.1637 55 H -5.3886 3.2982 1.2700 H 1 UNL1111111111 0.1535 56 H -5.7216 3.3922 -0.4794 H 1 UNL1111111111 0.1542 57 H 3.5718 -0.7594 -2.2116 H 1 UNL1111111111 0.1851 58 H 1.8212 -0.9593 1.7462 H 1 UNL1111111111 0.2052 59 H -4.2150 5.0135 0.2623 H 1 UNL1111111111 0.3233 60 H 4.0575 1.4687 3.0223 H 1 UNL1111111111 0.3416 61 H 5.3374 0.8294 -2.4276 H 1 UNL1111111111 0.3449 62 H 5.8815 2.2317 0.4472 H 1 UNL1111111111 0.3546 @BOND 1 1 15 1 2 1 16 1 3 2 12 1 4 2 21 1 5 3 16 1 6 3 18 1 7 4 13 1 8 4 42 1 9 5 14 1 10 5 43 1 11 6 17 1 12 6 45 1 13 7 21 2 14 8 26 1 15 8 59 1 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 16 1 28 14 37 1 29 15 17 1 30 15 38 1 31 16 39 1 32 17 40 1 33 17 41 1 34 18 19 ar 35 18 22 ar 36 19 20 1 37 19 23 ar 38 20 27 1 39 20 28 1 40 20 44 1 41 21 25 1 42 22 24 ar 43 22 46 1 44 23 26 ar 45 23 47 1 46 24 26 ar 47 24 29 1 48 25 30 ar 49 25 31 ar 50 27 48 1 51 27 49 1 52 27 50 1 53 28 51 1 54 28 52 1 55 28 53 1 56 29 54 1 57 29 55 1 58 29 56 1 59 30 33 ar 60 30 57 1 61 31 32 ar 62 31 58 1 63 32 34 ar 64 33 34 ar