@MOLECULE 5-hydroxy-2,2,6,6-tetramethyl-4-{3-phenyl-1-[2,4,6-trihydroxy-3-methyl-5-(3-phenylpropanoyl)phenyl]propyl}-4-cyclohexene-1,3-dione 80 83 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.7546 3.8528 -0.1564 C.2 1 UNL1 0.4462 2 C -0.7396 3.5054 -1.2536 C.3 1 UNL1 -0.0958 3 C 0.2170 2.4238 -0.8378 C.2 1 UNL1 0.3139 4 C 0.1211 1.6422 0.2554 C.2 1 UNL1 -0.3052 5 C -0.8888 1.9677 1.2709 C.2 1 UNL1 0.4983 6 C -1.4931 3.3687 1.2591 C.3 1 UNL1 -0.1170 7 O -2.7113 4.5261 -0.4267 O.2 1 UNL1 -0.4069 8 O -1.1984 1.2029 2.1595 O.2 1 UNL1 -0.4772 9 C -0.4743 4.3098 1.9114 C.3 1 UNL1 -0.4392 10 C -2.8039 3.3679 2.0417 C.3 1 UNL1 -0.4265 11 O 1.2626 2.2194 -1.6787 O.2 1 UNL1 -0.4813 12 C -1.5134 2.9928 -2.4729 C.3 1 UNL1 -0.4479 13 C 0.0129 4.7995 -1.5755 C.3 1 UNL1 -0.4458 14 C 0.9801 0.4462 0.5702 C.3 1 UNL1 -0.0153 15 C 2.4791 0.7109 0.3031 C.3 1 UNL1 -0.2689 16 C 0.4681 -0.8011 -0.0878 C.ar 1 UNL1 -0.4057 17 C -0.2975 -1.7058 0.6672 C.ar 1 UNL1 0.4650 18 C -0.6526 -2.9887 0.2104 C.ar 1 UNL1 -0.4913 19 C -0.1243 -3.3898 -1.0444 C.ar 1 UNL1 0.4353 20 C 0.5356 -2.4900 -1.8871 C.ar 1 UNL1 -0.2701 21 C 0.7833 -1.1992 -1.4003 C.ar 1 UNL1 0.4198 22 C 3.3230 -0.4475 0.8490 C.3 1 UNL1 -0.2914 23 C 4.8032 -0.2441 0.7480 C.ar 1 UNL1 0.0346 24 C 5.3806 0.8389 0.0857 C.ar 1 UNL1 -0.1917 25 C 6.7681 0.9692 0.0257 C.ar 1 UNL1 -0.1323 26 C 7.5896 0.0193 0.6254 C.ar 1 UNL1 -0.1746 27 C 7.0176 -1.0701 1.2829 C.ar 1 UNL1 -0.1292 28 C 5.6348 -1.2021 1.3437 C.ar 1 UNL1 -0.1898 29 O 1.3656 -0.3907 -2.3003 O.3 1 UNL1 -0.4823 30 C 0.9780 -2.8783 -3.2513 C.3 1 UNL1 -0.3821 31 O -0.2701 -4.6333 -1.5053 O.3 1 UNL1 -0.4726 32 C -1.5535 -3.8891 0.9154 C.2 1 UNL1 0.5745 33 C -2.6124 -3.3976 1.8705 C.3 1 UNL1 -0.3567 34 O -1.5395 -5.0909 0.6659 O.2 1 UNL1 -0.5683 35 C -3.9075 -3.1461 1.0805 C.3 1 UNL1 -0.2724 36 C -3.8902 -1.8156 0.3897 C.ar 1 UNL1 0.0244 37 C -3.3484 -1.6893 -0.8916 C.ar 1 UNL1 -0.1641 38 C -3.3582 -0.4561 -1.5386 C.ar 1 UNL1 -0.1354 39 C -3.9296 0.6535 -0.9186 C.ar 1 UNL1 -0.1814 40 C -4.4685 0.5307 0.3605 C.ar 1 UNL1 -0.1408 41 C -4.4385 -0.6959 1.0192 C.ar 1 UNL1 -0.1699 42 O -0.6798 -1.4139 1.9176 O.3 1 UNL1 -0.5201 43 H 0.4984 4.2913 1.4065 H 1 UNL1 0.1522 44 H -0.3018 4.0318 2.9619 H 1 UNL1 0.1716 45 H -0.8356 5.3467 1.9148 H 1 UNL1 0.1626 46 H -3.5454 2.6995 1.5821 H 1 UNL1 0.1615 47 H -3.2508 4.3695 2.0817 H 1 UNL1 0.1614 48 H -2.6550 3.0174 3.0728 H 1 UNL1 0.1690 49 H 1.1860 2.7285 -2.5287 H 1 UNL1 0.3465 50 H -2.3288 3.6846 -2.7402 H 1 UNL1 0.1808 51 H -1.9758 2.0128 -2.2777 H 1 UNL1 0.1723 52 H -0.8817 2.8863 -3.3604 H 1 UNL1 0.1500 53 H -0.6922 5.6191 -1.7902 H 1 UNL1 0.1761 54 H 0.6554 4.7069 -2.4581 H 1 UNL1 0.1498 55 H 0.6445 5.1271 -0.7396 H 1 UNL1 0.1594 56 H 0.9268 0.2832 1.6948 H 1 UNL1 0.1651 57 H 2.7690 1.6612 0.7905 H 1 UNL1 0.1424 58 H 2.6951 0.8438 -0.7731 H 1 UNL1 0.1491 59 H 3.0474 -1.3821 0.3045 H 1 UNL1 0.1742 60 H 3.0481 -0.6414 1.9091 H 1 UNL1 0.1589 61 H 4.7605 1.5911 -0.3938 H 1 UNL1 0.1479 62 H 7.2077 1.8174 -0.4950 H 1 UNL1 0.1430 63 H 8.6705 0.1234 0.5802 H 1 UNL1 0.1477 64 H 7.6563 -1.8184 1.7481 H 1 UNL1 0.1472 65 H 5.1957 -2.0565 1.8554 H 1 UNL1 0.1551 66 H 1.4282 0.5516 -1.9960 H 1 UNL1 0.3505 67 H 0.5589 -3.8455 -3.5657 H 1 UNL1 0.1592 68 H 2.0738 -2.9646 -3.3038 H 1 UNL1 0.1502 69 H 0.6783 -2.1292 -3.9990 H 1 UNL1 0.1472 70 H -0.7378 -5.2286 -0.8087 H 1 UNL1 0.3854 71 H -2.3125 -2.4887 2.4261 H 1 UNL1 0.1911 72 H -2.7880 -4.1733 2.6460 H 1 UNL1 0.1695 73 H -4.7723 -3.2104 1.7735 H 1 UNL1 0.1514 74 H -4.0719 -3.9675 0.3494 H 1 UNL1 0.1625 75 H -2.9123 -2.5561 -1.3870 H 1 UNL1 0.1607 76 H -2.9280 -0.3673 -2.5339 H 1 UNL1 0.1463 77 H -3.9726 1.6096 -1.4333 H 1 UNL1 0.1427 78 H -4.9267 1.3921 0.8425 H 1 UNL1 0.1424 79 H -4.8473 -0.7808 2.0234 H 1 UNL1 0.1498 80 H -0.8204 -0.4235 2.0757 H 1 UNL1 0.3846 @BOND 1 69 30 1 2 67 30 1 3 52 12 1 4 68 30 1 5 30 20 1 6 50 12 1 7 76 38 1 8 49 11 1 9 12 51 1 10 12 2 1 11 54 13 1 12 29 66 1 13 29 21 1 14 20 21 ar 15 20 19 ar 16 53 13 1 17 11 3 1 18 13 2 1 19 13 55 1 20 38 39 ar 21 38 37 ar 22 31 19 1 23 31 70 1 24 77 39 1 25 21 16 ar 26 75 37 1 27 2 3 1 28 2 1 1 29 19 18 ar 30 39 40 ar 31 37 36 ar 32 3 4 2 33 58 15 1 34 62 25 1 35 7 1 2 36 61 24 1 37 1 6 1 38 16 14 1 39 16 17 ar 40 25 24 ar 41 25 26 ar 42 24 23 ar 43 18 17 ar 44 18 32 1 45 4 14 1 46 4 5 1 47 15 14 1 48 15 57 1 49 15 22 1 50 59 22 1 51 74 35 1 52 40 78 1 53 40 41 ar 54 36 41 ar 55 36 35 1 56 14 56 1 57 63 26 1 58 26 27 ar 59 34 32 2 60 17 42 1 61 23 22 1 62 23 28 ar 63 22 60 1 64 32 33 1 65 41 79 1 66 35 73 1 67 35 33 1 68 6 5 1 69 6 9 1 70 6 10 1 71 5 8 2 72 27 28 ar 73 27 64 1 74 28 65 1 75 43 9 1 76 46 10 1 77 33 71 1 78 33 72 1 79 9 45 1 80 9 44 1 81 42 80 1 82 10 47 1 83 10 48 1