@MOLECULE (5r,6r)-1,5-dibenzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1,2,4-triazepan-3-one 80 84 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.2304 1.0697 2.7317 O.3 1 UNL11111111 -0.5724 2 O 0.0095 -0.8049 -2.4342 O.2 1 UNL11111111 -0.5714 3 O -6.2555 -0.0916 1.4695 O.3 1 UNL11111111 -0.2673 4 O 4.7532 2.7863 1.4457 O.3 1 UNL11111111 -0.2661 5 O -5.9468 -2.6393 1.6762 O.3 1 UNL11111111 -0.4416 6 O 6.8689 1.3141 1.5829 O.3 1 UNL11111111 -0.4381 7 N -1.1148 0.3669 -0.8509 N.am 1 UNL11111111 -0.4913 8 N 0.8051 -1.1700 0.6837 N.3 1 UNL11111111 -0.2749 9 N 1.1515 -0.3550 -0.4428 N.am 1 UNL11111111 -0.3787 10 C -1.1730 1.1289 0.3995 C.3 1 UNL11111111 0.1031 11 C -0.9023 0.2294 1.6386 C.3 1 UNL11111111 0.1185 12 C 0.5636 -0.2247 1.8106 C.3 1 UNL11111111 -0.1630 13 C -0.2290 2.3510 0.3530 C.3 1 UNL11111111 -0.3243 14 C -0.0241 -0.3363 -1.3111 C.2 1 UNL11111111 0.7126 15 C -2.3755 0.2351 -1.6006 C.3 1 UNL11111111 -0.0705 16 C 1.7696 -2.2353 1.0539 C.3 1 UNL11111111 -0.1467 17 C 2.3853 -0.6688 -1.2074 C.3 1 UNL11111111 -0.1229 18 C -0.7710 3.3719 -0.5961 C.ar 1 UNL11111111 0.0243 19 C -3.3628 -0.5577 -0.7844 C.ar 1 UNL11111111 -0.0346 20 C 1.6507 -3.4034 0.1103 C.ar 1 UNL11111111 -0.0097 21 C 3.5924 -0.1568 -0.4698 C.ar 1 UNL11111111 -0.0009 22 C -1.7721 4.2511 -0.1769 C.ar 1 UNL11111111 -0.1856 23 C -0.3018 3.4295 -1.9098 C.ar 1 UNL11111111 -0.1616 24 C -4.3807 0.1135 -0.0940 C.ar 1 UNL11111111 -0.2568 25 C -3.2181 -1.9345 -0.6760 C.ar 1 UNL11111111 -0.1360 26 C 0.4137 -3.7594 -0.4292 C.ar 1 UNL11111111 -0.1385 27 C 2.7902 -4.1447 -0.2064 C.ar 1 UNL11111111 -0.1874 28 C 3.5550 1.1141 0.1197 C.ar 1 UNL11111111 -0.2459 29 C 4.7415 -0.9342 -0.3966 C.ar 1 UNL11111111 -0.1823 30 C -2.3030 5.1796 -1.0686 C.ar 1 UNL11111111 -0.1462 31 C -0.8358 4.3586 -2.7999 C.ar 1 UNL11111111 -0.1389 32 C -5.2374 -0.6030 0.7286 C.ar 1 UNL11111111 0.1526 33 C -1.8365 5.2341 -2.3811 C.ar 1 UNL11111111 -0.1717 34 C -4.0796 -2.6689 0.1439 C.ar 1 UNL11111111 -0.2484 35 C -5.0769 -2.0070 0.8450 C.ar 1 UNL11111111 0.1828 36 C 4.6598 1.5901 0.8087 C.ar 1 UNL11111111 0.1574 37 C 0.3208 -4.8400 -1.3023 C.ar 1 UNL11111111 -0.1372 38 C 2.6924 -5.2298 -1.0744 C.ar 1 UNL11111111 -0.1397 39 C 5.8668 -0.4621 0.2869 C.ar 1 UNL11111111 -0.2437 40 C 5.8247 0.7866 0.8901 C.ar 1 UNL11111111 0.1758 41 C 1.4600 -5.5752 -1.6267 C.ar 1 UNL11111111 -0.1562 42 C -6.3964 1.3232 1.4502 C.3 1 UNL11111111 -0.2179 43 C 3.6152 3.6363 1.3525 C.3 1 UNL11111111 -0.2154 44 H -2.2270 1.5181 0.5224 H 1 UNL11111111 0.1600 45 H -1.5863 -0.6495 1.6163 H 1 UNL11111111 0.1390 46 H 1.2548 0.6436 1.8207 H 1 UNL11111111 0.1591 47 H 0.6868 -0.7362 2.7845 H 1 UNL11111111 0.1379 48 H 0.7945 2.0338 0.0623 H 1 UNL11111111 0.1733 49 H -0.1368 2.7678 1.3796 H 1 UNL11111111 0.1723 50 H -2.1813 -0.2619 -2.5866 H 1 UNL11111111 0.1880 51 H -2.7556 1.2543 -1.8467 H 1 UNL11111111 0.1499 52 H 2.8198 -1.8717 1.1273 H 1 UNL11111111 0.1566 53 H 1.4947 -2.5916 2.0782 H 1 UNL11111111 0.1594 54 H 2.3106 -0.1424 -2.1963 H 1 UNL11111111 0.1826 55 H 2.4717 -1.7474 -1.4689 H 1 UNL11111111 0.1619 56 H -1.4470 0.5428 3.5226 H 1 UNL11111111 0.3220 57 H -2.1369 4.2100 0.8472 H 1 UNL11111111 0.1523 58 H 0.4711 2.7379 -2.2429 H 1 UNL11111111 0.1625 59 H -4.4878 1.1889 -0.2070 H 1 UNL11111111 0.1649 60 H -2.4236 -2.4446 -1.2228 H 1 UNL11111111 0.1692 61 H -0.4739 -3.1763 -0.1775 H 1 UNL11111111 0.1692 62 H 3.7544 -3.8785 0.2205 H 1 UNL11111111 0.1505 63 H 2.6471 1.7100 0.0277 H 1 UNL11111111 0.1783 64 H 4.7779 -1.9126 -0.8716 H 1 UNL11111111 0.1586 65 H -3.0815 5.8641 -0.7410 H 1 UNL11111111 0.1432 66 H -0.4722 4.3993 -3.8246 H 1 UNL11111111 0.1477 67 H -2.2521 5.9588 -3.0767 H 1 UNL11111111 0.1457 68 H -3.9623 -3.7456 0.2304 H 1 UNL11111111 0.1621 69 H -0.6413 -5.1049 -1.7363 H 1 UNL11111111 0.1498 70 H 3.5804 -5.8063 -1.3239 H 1 UNL11111111 0.1468 71 H 6.7639 -1.0719 0.3411 H 1 UNL11111111 0.1592 72 H 1.3876 -6.4164 -2.3117 H 1 UNL11111111 0.1461 73 H -5.7821 -3.6146 1.6960 H 1 UNL11111111 0.3182 74 H 7.6474 0.7043 1.5777 H 1 UNL11111111 0.3163 75 H -5.5002 1.8125 1.8429 H 1 UNL11111111 0.1375 76 H -6.6483 1.6810 0.4467 H 1 UNL11111111 0.1354 77 H -7.2446 1.4753 2.1318 H 1 UNL11111111 0.1534 78 H 3.4112 3.9112 0.3126 H 1 UNL11111111 0.1397 79 H 2.7412 3.1799 1.8271 H 1 UNL11111111 0.1347 80 H 3.9438 4.5160 1.9225 H 1 UNL11111111 0.1533 @BOND 1 66 31 1 2 67 33 1 3 31 33 ar 4 31 23 ar 5 50 15 1 6 2 14 2 7 33 30 ar 8 72 41 1 9 58 23 1 10 54 17 1 11 23 18 ar 12 51 15 1 13 69 37 1 14 41 37 ar 15 41 38 ar 16 15 7 1 17 15 19 1 18 55 17 1 19 70 38 1 20 14 7 am 21 14 9 am 22 37 26 ar 23 60 25 1 24 17 21 1 25 17 9 1 26 38 27 ar 27 30 65 1 28 30 22 ar 29 64 29 1 30 7 10 1 31 19 25 ar 32 19 24 ar 33 25 34 ar 34 18 22 ar 35 18 13 1 36 21 29 ar 37 21 28 ar 38 9 8 1 39 26 61 1 40 26 20 ar 41 29 39 ar 42 59 24 1 43 27 20 ar 44 27 62 1 45 22 57 1 46 24 32 ar 47 63 28 1 48 48 13 1 49 20 16 1 50 28 36 ar 51 34 68 1 52 34 35 ar 53 39 71 1 54 39 40 ar 55 78 43 1 56 13 10 1 57 13 49 1 58 10 44 1 59 10 11 1 60 76 42 1 61 8 16 1 62 8 12 1 63 32 35 ar 64 32 3 1 65 36 40 ar 66 36 4 1 67 35 5 1 68 40 6 1 69 16 52 1 70 16 53 1 71 43 4 1 72 43 79 1 73 43 80 1 74 42 3 1 75 42 75 1 76 42 77 1 77 74 6 1 78 45 11 1 79 11 12 1 80 11 1 1 81 5 73 1 82 12 46 1 83 12 47 1 84 1 56 1