@MOLECULE (1s,2s,10r,12r,13r)-12-cyano-16-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-10-[(pyruvoylamino)methyl]-11,21-diazapentacyclo[11.7.1.0~2,11~.0~4,9~.0~15,20~]henicosa-4(9),6,15,17,19-pentaen-19-yl glycolate 79 83 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.4832 0.5183 1.2665 C.3 1 UNL1 0.0424 2 C -0.3218 0.2876 0.2337 C.3 1 UNL1 0.0202 3 C -1.3324 2.9051 1.1369 C.3 1 UNL1 0.0590 4 C -0.3489 2.7311 -0.1006 C.3 1 UNL1 0.0033 5 C 1.5663 1.4091 -0.9242 C.3 1 UNL1 0.0335 6 C 2.6962 2.4102 -0.5053 C.3 1 UNL1 -0.0925 7 C -2.1473 -3.9386 0.7683 C.3 1 UNL1 -0.0711 8 C -0.2176 1.7237 3.0072 C.3 1 UNL1 -0.2621 9 C -6.4133 0.6915 -1.8404 C.3 1 UNL1 -0.4255 10 C 4.6026 -3.5419 -0.5779 C.3 1 UNL1 -0.4046 11 C -6.1037 -2.2973 -0.5147 C.3 1 UNL1 -0.2084 12 C 5.9764 -0.2758 -2.7378 C.3 1 UNL1 -0.2126 13 C 5.9722 0.3872 2.6814 C.3 1 UNL1 -0.5298 14 H -5.8988 3.0201 -1.3205 H 1 UNL1 0.3289 15 H -3.2303 -4.8531 2.1539 H 1 UNL1 0.3278 16 H 2.4423 2.0701 1.5542 H 1 UNL1 0.3347 17 C -3.3475 -0.5896 -0.0071 C.ar 1 UNL1 0.0813 18 C -4.5913 1.8063 -0.5138 C.ar 1 UNL1 0.2421 19 C -4.5465 -0.5760 -0.7267 C.ar 1 UNL1 0.1877 20 C -5.1820 0.6381 -1.0102 C.ar 1 UNL1 -0.1455 21 O 3.4128 0.5254 -2.8991 O.2 1 UNL1 -0.3928 22 O 1.8848 -3.2857 0.2697 O.2 1 UNL1 -0.4085 23 O -3.8907 -2.5735 1.7651 O.2 1 UNL1 -0.4879 24 O 5.1339 1.2087 0.1107 O.2 1 UNL1 -0.5337 25 O 3.7006 0.8766 3.2340 O.2 1 UNL1 -0.4300 26 C 0.6033 -0.8338 0.7402 C.3 1 UNL1 -0.2918 27 C -2.8033 3.0879 0.6958 C.3 1 UNL1 -0.2710 28 O -5.1260 3.0403 -0.7017 O.3 1 UNL1 -0.4569 29 O -2.7976 -5.0669 1.2936 O.3 1 UNL1 -0.5103 30 C -3.0135 -2.7125 0.9585 C.2 1 UNL1 0.5638 31 C 4.3338 1.3959 1.0064 C.2 1 UNL1 0.4629 32 C 4.5973 0.8802 2.4317 C.2 1 UNL1 0.4297 33 O -2.6059 -1.7477 0.0876 O.3 1 UNL1 -0.3699 34 O -4.9996 -1.7610 -1.2452 O.3 1 UNL1 -0.3169 35 O 5.4104 -1.4396 -2.1321 O.2 1 UNL1 -0.2520 36 C 3.2742 -0.1714 -1.9253 C.2 1 UNL1 0.4252 37 C 2.4214 -2.3226 -0.2241 C.2 1 UNL1 0.4534 38 C 4.1730 -1.3284 -1.6186 C.2 1 UNL1 0.1411 39 C 3.7510 -2.3577 -0.8449 C.2 1 UNL1 -0.2213 40 C -2.7773 0.5836 0.4904 C.ar 1 UNL1 -0.0433 41 C -3.3947 1.8021 0.2215 C.ar 1 UNL1 -0.0681 42 N 3.1725 2.1001 0.8428 N.am 1 UNL1 -0.5221 43 N -1.3387 1.7559 2.0523 N.3 1 UNL1 -0.3965 44 C -1.0487 2.7336 -1.3834 C.1 1 UNL1 0.0577 45 C 2.1591 0.0276 -0.9660 C.2 1 UNL1 -0.1726 46 C 1.7447 -0.9851 -0.1926 C.2 1 UNL1 -0.0350 47 N -1.5601 2.7355 -2.4201 N.1 1 UNL1 -0.2273 48 N 0.4834 1.5264 0.0938 N.3 1 UNL1 -0.4782 49 H -1.5304 -0.3396 1.9896 H 1 UNL1 0.1675 50 H -0.7611 -0.0248 -0.7521 H 1 UNL1 0.1559 51 H -1.0016 3.8167 1.6931 H 1 UNL1 0.1425 52 H 0.3483 3.6214 -0.0815 H 1 UNL1 0.1645 53 H 1.2108 1.6780 -1.9587 H 1 UNL1 0.1657 54 H 0.9768 -0.6075 1.7645 H 1 UNL1 0.1777 55 H 0.0307 -1.7848 0.8316 H 1 UNL1 0.1827 56 H -3.3951 3.4525 1.5690 H 1 UNL1 0.1792 57 H -2.8980 3.8836 -0.0708 H 1 UNL1 0.1670 58 H 0.7788 1.6112 2.5543 H 1 UNL1 0.1346 59 H -0.2288 2.6515 3.6032 H 1 UNL1 0.1453 60 H -0.3751 0.8861 3.7091 H 1 UNL1 0.1510 61 H 3.5341 2.3687 -1.2432 H 1 UNL1 0.1855 62 H 2.3175 3.4554 -0.5195 H 1 UNL1 0.1461 63 H -6.3753 1.4968 -2.5894 H 1 UNL1 0.1511 64 H -6.5528 -0.2400 -2.4169 H 1 UNL1 0.1765 65 H -7.3151 0.8328 -1.2269 H 1 UNL1 0.1549 66 H 5.1127 -3.8930 -1.4888 H 1 UNL1 0.1608 67 H 5.3895 -3.3114 0.1570 H 1 UNL1 0.1558 68 H 4.0209 -4.3909 -0.1835 H 1 UNL1 0.1693 69 H -5.8486 -2.4289 0.5438 H 1 UNL1 0.1531 70 H -6.9876 -1.6642 -0.6229 H 1 UNL1 0.1278 71 H -6.2536 -3.2700 -0.9985 H 1 UNL1 0.1487 72 H -1.1577 -3.8176 1.2557 H 1 UNL1 0.1627 73 H -1.9969 -4.1859 -0.3056 H 1 UNL1 0.1869 74 H 7.0246 -0.5753 -2.8599 H 1 UNL1 0.1457 75 H 5.5040 -0.0855 -3.7076 H 1 UNL1 0.1542 76 H 5.9012 0.5980 -2.0787 H 1 UNL1 0.1619 77 H 6.0566 -0.1466 3.6394 H 1 UNL1 0.1819 78 H 6.3096 -0.2922 1.8769 H 1 UNL1 0.1986 79 H 6.6984 1.2166 2.6944 H 1 UNL1 0.1883 @BOND 1 75 12 1 2 21 36 2 3 74 12 1 4 12 35 1 5 12 76 1 6 63 9 1 7 47 44 3 8 64 9 1 9 35 38 1 10 53 5 1 11 36 38 1 12 36 45 1 13 9 65 1 14 9 20 1 15 38 39 2 16 66 10 1 17 44 4 1 18 14 28 1 19 34 19 1 20 34 11 1 21 61 6 1 22 20 19 ar 23 20 18 ar 24 71 11 1 25 45 5 1 26 45 46 2 27 5 6 1 28 5 48 1 29 39 10 1 30 39 37 1 31 50 2 1 32 19 17 ar 33 28 18 1 34 70 11 1 35 10 68 1 36 10 67 1 37 62 6 1 38 11 69 1 39 18 41 ar 40 6 42 1 41 73 7 1 42 37 46 1 43 37 22 2 44 46 26 1 45 4 52 1 46 4 48 1 47 4 3 1 48 57 27 1 49 17 33 1 50 17 40 ar 51 33 30 1 52 48 2 1 53 24 31 2 54 41 40 ar 55 41 27 1 56 2 26 1 57 2 1 1 58 40 1 1 59 27 3 1 60 27 56 1 61 26 55 1 62 26 54 1 63 7 30 1 64 7 72 1 65 7 29 1 66 42 31 am 67 42 16 1 68 30 23 2 69 31 32 1 70 3 51 1 71 3 43 1 72 1 49 1 73 1 43 1 74 29 15 1 75 78 13 1 76 43 8 1 77 32 13 1 78 32 25 2 79 58 8 1 80 13 79 1 81 13 77 1 82 8 59 1 83 8 60 1