@MOLECULE (5r,6r)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-one 86 90 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5508 2.3120 -1.9083 C.3 1 UNL1111 -0.1945 2 O -4.1846 1.0566 -2.1294 O.3 1 UNL1111 -0.3385 3 C -3.4056 -0.0407 -1.8933 C.ar 1 UNL1111 0.0903 4 C -2.0496 -0.1347 -2.1613 C.ar 1 UNL1111 -0.2080 5 C -1.3960 -1.3550 -1.9594 C.ar 1 UNL1111 -0.0590 6 C 0.0818 -1.4554 -2.2345 C.3 1 UNL1111 -0.0493 7 N 0.8644 -0.7992 -1.1641 N.am 1 UNL1111 -0.5412 8 C 1.4841 -1.6841 -0.1684 C.3 1 UNL1111 0.0940 9 C 0.4863 -2.1787 0.8997 C.3 1 UNL1111 -0.3367 10 C 0.2665 -3.6591 0.8643 C.ar 1 UNL1111 0.0227 11 C 1.3472 -4.5404 0.7843 C.ar 1 UNL1111 -0.1788 12 C 1.1268 -5.9148 0.7614 C.ar 1 UNL1111 -0.1373 13 C -0.1714 -6.4178 0.8335 C.ar 1 UNL1111 -0.1691 14 C -1.2486 -5.5411 0.9448 C.ar 1 UNL1111 -0.1384 15 C -1.0314 -4.1654 0.9659 C.ar 1 UNL1111 -0.1795 16 C 2.7349 -0.9826 0.4260 C.3 1 UNL1111 0.0752 17 O 3.4749 -2.0356 1.0107 O.3 1 UNL1111 -0.5420 18 C 2.4227 0.0502 1.5255 C.3 1 UNL1111 -0.1694 19 N 1.2757 0.9123 1.2030 N.am 1 UNL1111 -0.3572 20 N 1.1522 1.4254 -0.0873 N.am 1 UNL1111 -0.3253 21 C 2.0735 2.5641 -0.3465 C.3 1 UNL1111 -0.0757 22 C 3.4918 2.1592 -0.6427 C.ar 1 UNL1111 -0.0731 23 C 3.8113 1.5883 -1.8726 C.ar 1 UNL1111 -0.1502 24 C 5.1072 1.1470 -2.1362 C.ar 1 UNL1111 -0.2028 25 C 6.0833 1.2964 -1.1564 C.ar 1 UNL1111 0.2036 26 O 7.3195 0.8218 -1.4479 O.3 1 UNL1111 -0.4466 27 C 5.7695 1.9013 0.0804 C.ar 1 UNL1111 0.0921 28 O 6.8162 1.9313 0.9565 O.3 1 UNL1111 -0.3429 29 C 6.7075 2.8480 2.0373 C.3 1 UNL1111 -0.1858 30 C 4.4799 2.3440 0.3319 C.ar 1 UNL1111 -0.2267 31 C 0.9385 0.5762 -1.2271 C.2 1 UNL1111 0.6765 32 O 0.7124 1.1595 -2.2773 O.2 1 UNL1111 -0.5594 33 C 0.0463 0.6762 1.8738 C.2 1 UNL1111 0.5966 34 O 0.1081 0.1258 2.9515 O.2 1 UNL1111 -0.5163 35 C -1.2239 1.2099 1.2754 C.3 1 UNL1111 -0.3435 36 C -2.4010 0.9211 2.2139 C.3 1 UNL1111 -0.2592 37 C -3.6422 1.6006 1.7294 C.ar 1 UNL1111 -0.0525 38 C -4.7123 0.8469 1.2361 C.ar 1 UNL1111 -0.1007 39 C -5.8690 1.4735 0.7874 C.ar 1 UNL1111 -0.2418 40 C -5.9303 2.8686 0.8374 C.ar 1 UNL1111 0.2731 41 O -7.0652 3.4287 0.3318 O.3 1 UNL1111 -0.4821 42 C -4.8836 3.6439 1.3374 C.ar 1 UNL1111 -0.3005 43 C -3.7369 2.9932 1.7835 C.ar 1 UNL1111 -0.1059 44 C -2.1030 -2.4710 -1.5207 C.ar 1 UNL1111 -0.1439 45 C -3.4652 -2.3828 -1.2345 C.ar 1 UNL1111 -0.2130 46 C -4.1110 -1.1633 -1.4101 C.ar 1 UNL1111 0.2126 47 O -5.4311 -1.1148 -1.1023 O.3 1 UNL1111 -0.4670 48 H -4.3837 3.0171 -2.0286 H 1 UNL1111 0.1513 49 H -3.1413 2.3702 -0.8938 H 1 UNL1111 0.1404 50 H -2.7788 2.4931 -2.6622 H 1 UNL1111 0.1381 51 H -1.4970 0.7263 -2.5430 H 1 UNL1111 0.1911 52 H 0.4054 -2.5175 -2.3258 H 1 UNL1111 0.1515 53 H 0.3261 -0.9683 -3.2142 H 1 UNL1111 0.1731 54 H 1.8768 -2.5821 -0.7384 H 1 UNL1111 0.1708 55 H 0.8491 -1.9212 1.9241 H 1 UNL1111 0.1910 56 H -0.4775 -1.6361 0.7917 H 1 UNL1111 0.1720 57 H 2.3672 -4.1523 0.7575 H 1 UNL1111 0.1709 58 H 1.9712 -6.5972 0.6932 H 1 UNL1111 0.1448 59 H -0.3413 -7.4907 0.8113 H 1 UNL1111 0.1444 60 H -2.2613 -5.9313 1.0187 H 1 UNL1111 0.1462 61 H -1.8767 -3.4850 1.0666 H 1 UNL1111 0.1603 62 H 3.3399 -0.5255 -0.3935 H 1 UNL1111 0.1404 63 H 4.4051 -1.7608 1.1479 H 1 UNL1111 0.3247 64 H 2.2276 -0.4733 2.4982 H 1 UNL1111 0.1998 65 H 3.3092 0.6963 1.7096 H 1 UNL1111 0.1545 66 H 1.6324 3.1203 -1.2163 H 1 UNL1111 0.1865 67 H 2.0176 3.2512 0.5299 H 1 UNL1111 0.1620 68 H 3.0411 1.4831 -2.6438 H 1 UNL1111 0.1868 69 H 5.3663 0.6943 -3.0928 H 1 UNL1111 0.1833 70 H 7.9653 1.0384 -0.7254 H 1 UNL1111 0.3379 71 H 7.7081 2.7948 2.4883 H 1 UNL1111 0.1527 72 H 6.5001 3.8614 1.6811 H 1 UNL1111 0.1355 73 H 5.9476 2.5089 2.7490 H 1 UNL1111 0.1363 74 H 4.2279 2.8226 1.2756 H 1 UNL1111 0.1681 75 H -1.1245 2.2984 1.0767 H 1 UNL1111 0.1824 76 H -1.4059 0.7550 0.2745 H 1 UNL1111 0.1870 77 H -2.5448 -0.1766 2.3074 H 1 UNL1111 0.1632 78 H -2.1551 1.2528 3.2477 H 1 UNL1111 0.1685 79 H -4.6430 -0.2435 1.2018 H 1 UNL1111 0.1694 80 H -6.7210 0.9077 0.4179 H 1 UNL1111 0.1730 81 H -7.2610 4.2976 0.7546 H 1 UNL1111 0.3272 82 H -4.9602 4.7241 1.3758 H 1 UNL1111 0.1572 83 H -2.9084 3.5775 2.1829 H 1 UNL1111 0.1521 84 H -1.5923 -3.4271 -1.3959 H 1 UNL1111 0.1647 85 H -4.0259 -3.2454 -0.8826 H 1 UNL1111 0.1736 86 H -5.7861 -0.1906 -1.2151 H 1 UNL1111 0.3444 @BOND 1 1 2 1 2 1 48 1 3 1 49 1 4 1 50 1 5 2 3 1 6 3 4 ar 7 3 46 ar 8 4 5 ar 9 4 51 1 10 5 6 1 11 5 44 ar 12 6 7 1 13 6 52 1 14 6 53 1 15 7 8 1 16 7 31 am 17 8 9 1 18 8 16 1 19 8 54 1 20 9 10 1 21 9 55 1 22 9 56 1 23 10 11 ar 24 10 15 ar 25 11 12 ar 26 11 57 1 27 12 13 ar 28 12 58 1 29 13 14 ar 30 13 59 1 31 14 15 ar 32 14 60 1 33 15 61 1 34 16 17 1 35 16 18 1 36 16 62 1 37 17 63 1 38 18 19 1 39 18 64 1 40 18 65 1 41 19 20 1 42 19 33 am 43 20 21 1 44 20 31 am 45 21 22 1 46 21 66 1 47 21 67 1 48 22 23 ar 49 22 30 ar 50 23 24 ar 51 23 68 1 52 24 25 ar 53 24 69 1 54 25 26 1 55 25 27 ar 56 26 70 1 57 27 28 1 58 27 30 ar 59 28 29 1 60 29 71 1 61 29 72 1 62 29 73 1 63 30 74 1 64 31 32 2 65 33 34 2 66 33 35 1 67 35 36 1 68 35 75 1 69 35 76 1 70 36 37 1 71 36 77 1 72 36 78 1 73 37 38 ar 74 37 43 ar 75 38 39 ar 76 38 79 1 77 39 40 ar 78 39 80 1 79 40 41 1 80 40 42 ar 81 41 81 1 82 42 43 ar 83 42 82 1 84 43 83 1 85 44 45 ar 86 44 84 1 87 45 46 ar 88 45 85 1 89 46 47 1 90 47 86 1