@MOLECULE n-{[12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0~2,11~.0~4,9~.0~15,20~]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}alaninamide 74 78 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.6813 -0.2756 2.3926 O.2 1 UNL1 -0.4042 2 O -4.8482 1.7201 -2.2344 O.2 1 UNL1 -0.3907 3 O -5.0632 -2.0216 0.5201 O.2 1 UNL1 -0.2514 4 O 3.1645 -1.5144 -1.7392 O.2 1 UNL1 -0.4154 5 O -0.6600 -3.5632 1.3025 O.2 1 UNL1 -0.4113 6 O 3.3474 -4.2646 -0.9244 O.2 1 UNL1 -0.2582 7 O 6.0201 1.5237 -0.5408 O.2 1 UNL1 -0.5325 8 N 0.1341 0.9938 -0.3321 N.3 1 UNL1 -0.4376 9 N -1.4027 2.9304 1.1076 N.3 1 UNL1 -0.4228 10 N 3.8495 1.0245 -0.3964 N.am 1 UNL1 -0.5893 11 N 0.7114 2.7712 -3.1867 N.1 1 UNL1 -0.2214 12 N 4.5188 1.8553 2.4510 N.3 1 UNL1 -0.6493 13 C -0.3779 0.7006 1.0329 C.3 1 UNL1 0.0542 14 C -1.6774 1.5011 1.3770 C.3 1 UNL1 0.0335 15 C -1.2167 3.1255 -0.3444 C.3 1 UNL1 0.0448 16 C 0.1625 2.4429 -0.6508 C.3 1 UNL1 0.0402 17 C 1.4690 0.3702 -0.5352 C.3 1 UNL1 0.0375 18 C -0.6731 -0.8143 1.0964 C.3 1 UNL1 -0.2967 19 C -2.3641 2.5957 -1.2389 C.3 1 UNL1 -0.3254 20 C -2.8639 1.0063 0.5975 C.2 1 UNL1 -0.2061 21 C -3.1667 1.5266 -0.5998 C.2 1 UNL1 -0.0098 22 C 1.3705 -1.1088 -0.2736 C.2 1 UNL1 -0.1644 23 C 0.4051 -1.6333 0.4933 C.2 1 UNL1 -0.0131 24 C -2.4410 3.8159 1.6691 C.3 1 UNL1 -0.2689 25 C 2.6048 0.9481 0.3693 C.3 1 UNL1 -0.1117 26 C -3.6958 -0.0505 1.2066 C.2 1 UNL1 0.4103 27 C 0.4711 2.6149 -2.0673 C.1 1 UNL1 0.0774 28 C -4.3737 1.0477 -1.3518 C.2 1 UNL1 0.4321 29 C 2.3874 -1.9599 -0.9277 C.2 1 UNL1 0.4257 30 C 0.3003 -3.1112 0.7241 C.2 1 UNL1 0.4431 31 C -4.5602 -0.8017 0.2472 C.2 1 UNL1 0.1058 32 C -4.9100 -0.2625 -0.9448 C.2 1 UNL1 -0.1793 33 C 1.4003 -3.9419 0.2169 C.2 1 UNL1 -0.1937 34 C 2.3851 -3.4032 -0.5430 C.2 1 UNL1 0.1152 35 C -5.8165 -0.9531 -1.8919 C.3 1 UNL1 -0.4073 36 C 1.3932 -5.3817 0.5711 C.3 1 UNL1 -0.4122 37 C 4.9738 1.6787 0.0578 C.2 1 UNL1 0.5578 38 C 4.8585 2.6459 1.2487 C.3 1 UNL1 -0.0066 39 C -4.5717 -2.6940 1.6796 C.3 1 UNL1 -0.2101 40 C 4.4153 -3.7847 -1.7390 C.3 1 UNL1 -0.2021 41 C 6.1710 3.4233 1.3775 C.3 1 UNL1 -0.4847 42 H 3.9542 0.3444 -1.1482 H 1 UNL1 0.3362 43 H 4.4057 2.4473 3.2601 H 1 UNL1 0.2545 44 H 5.2304 1.1688 2.6583 H 1 UNL1 0.2569 45 H 0.3828 0.9686 1.8145 H 1 UNL1 0.1400 46 H -1.8686 1.3823 2.4809 H 1 UNL1 0.1725 47 H -1.0955 4.2243 -0.5381 H 1 UNL1 0.1491 48 H 0.9397 2.9933 -0.0339 H 1 UNL1 0.1647 49 H 1.7304 0.5315 -1.6243 H 1 UNL1 0.1892 50 H -1.6060 -1.0558 0.5286 H 1 UNL1 0.1851 51 H -0.8817 -1.1166 2.1458 H 1 UNL1 0.1804 52 H -1.9561 2.2114 -2.2056 H 1 UNL1 0.1956 53 H -3.0320 3.4349 -1.5432 H 1 UNL1 0.1819 54 H -2.5056 3.6493 2.7581 H 1 UNL1 0.1522 55 H -3.4444 3.6727 1.2377 H 1 UNL1 0.1366 56 H -2.1379 4.8655 1.5187 H 1 UNL1 0.1484 57 H 2.3323 1.9582 0.7501 H 1 UNL1 0.1505 58 H 2.7452 0.3215 1.2826 H 1 UNL1 0.1651 59 H -6.2007 -0.2749 -2.6718 H 1 UNL1 0.1714 60 H -6.6897 -1.3890 -1.3809 H 1 UNL1 0.1608 61 H -5.3012 -1.7820 -2.4045 H 1 UNL1 0.1638 62 H 0.4373 -5.7004 1.0172 H 1 UNL1 0.1706 63 H 2.1867 -5.6203 1.2973 H 1 UNL1 0.1610 64 H 1.5705 -6.0190 -0.3104 H 1 UNL1 0.1631 65 H 4.0149 3.3625 1.0589 H 1 UNL1 0.1558 66 H -5.0126 -3.6924 1.5586 H 1 UNL1 0.1494 67 H -4.9429 -2.2126 2.5907 H 1 UNL1 0.1535 68 H -3.4782 -2.7565 1.6805 H 1 UNL1 0.1516 69 H 5.0313 -4.6879 -1.8436 H 1 UNL1 0.1485 70 H 4.9758 -2.9893 -1.2368 H 1 UNL1 0.1504 71 H 4.0465 -3.4498 -2.7149 H 1 UNL1 0.1552 72 H 7.0255 2.7513 1.5379 H 1 UNL1 0.1677 73 H 6.1413 4.1462 2.1962 H 1 UNL1 0.1438 74 H 6.3973 3.9702 0.4504 H 1 UNL1 0.1736 @BOND 1 11 27 3 2 71 40 1 3 59 35 1 4 61 35 1 5 2 28 2 6 52 19 1 7 27 16 1 8 35 60 1 9 35 32 1 10 69 40 1 11 4 29 2 12 40 70 1 13 40 6 1 14 49 17 1 15 53 19 1 16 28 32 1 17 28 21 1 18 19 21 1 19 19 15 1 20 42 10 1 21 32 31 2 22 29 34 1 23 29 22 1 24 6 34 1 25 16 15 1 26 16 8 1 27 16 48 1 28 21 20 2 29 34 33 2 30 7 37 2 31 47 15 1 32 17 8 1 33 17 22 1 34 17 25 1 35 10 37 am 36 10 25 1 37 15 9 1 38 8 13 1 39 64 36 1 40 22 23 2 41 37 38 1 42 33 36 1 43 33 30 1 44 31 3 1 45 31 26 1 46 25 57 1 47 25 58 1 48 74 41 1 49 23 30 1 50 23 18 1 51 3 39 1 52 50 18 1 53 36 62 1 54 36 63 1 55 20 26 1 56 20 14 1 57 30 5 2 58 13 18 1 59 13 14 1 60 13 45 1 61 65 38 1 62 18 51 1 63 9 14 1 64 9 24 1 65 26 1 2 66 55 24 1 67 38 41 1 68 38 12 1 69 14 46 1 70 41 72 1 71 41 73 1 72 56 24 1 73 66 39 1 74 24 54 1 75 39 68 1 76 39 67 1 77 12 44 1 78 12 43 1