@MOLECULE (1r,3r,4r,6s,13s,15s,16s,18s)-5-(2-hydroxyethyl)-13-(hydroxymethyl)-10-methoxy-9,17-dimethyl-8,11-dioxo-5,14,17-triazapentacyclo[12.3.1.0~3,16~.0~6,15~.0~7,12~]octadeca-7(12),9-diene-4,18-dicarbonitrile 60 64 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0268 0.5820 2.5932 O.3 1 UNL11 -0.5893 2 O -1.8052 -2.1245 -2.0645 O.2 1 UNL11 -0.3981 3 O -2.8885 2.5254 0.1593 O.2 1 UNL11 -0.3965 4 O -1.4536 -1.6866 2.7417 O.3 1 UNL11 -0.5761 5 O -5.0719 0.7044 -0.3834 O.2 1 UNL11 -0.2546 6 N 3.6242 1.0282 -1.0573 N.3 1 UNL11 -0.4155 7 N 1.1168 1.1849 0.2409 N.3 1 UNL11 -0.4822 8 N 0.7213 -1.5827 0.5251 N.3 1 UNL11 -0.4270 9 N 2.1823 4.2431 -1.0598 N.1 1 UNL11 -0.2386 10 N 2.5044 -4.1322 -1.0475 N.1 1 UNL11 -0.2243 11 C 2.7609 -0.1765 -1.1013 C.3 1 UNL11 0.0061 12 C 1.2983 0.3317 -0.9539 C.3 1 UNL11 0.0439 13 C 3.1722 -1.0199 0.1388 C.3 1 UNL11 -0.1624 14 C 3.5573 1.3896 0.3838 C.3 1 UNL11 0.0358 15 C 0.3708 -0.9121 -0.7580 C.3 1 UNL11 0.0207 16 C 3.4929 0.0581 1.1983 C.3 1 UNL11 -0.3081 17 C 2.1904 2.1479 0.5126 C.3 1 UNL11 0.0722 18 C 2.1165 -2.0742 0.5380 C.3 1 UNL11 0.0600 19 C -0.2490 1.7242 0.4283 C.3 1 UNL11 0.0150 20 C -1.0309 -0.3645 -0.7192 C.2 1 UNL11 -0.0902 21 C -1.2938 0.8352 -0.1855 C.2 1 UNL11 -0.1060 22 C 4.9892 0.8020 -1.5551 C.3 1 UNL11 -0.2703 23 C -0.2261 -2.6611 0.9068 C.3 1 UNL11 -0.1753 24 C -0.4794 1.7605 1.9731 C.3 1 UNL11 0.0092 25 C 2.1912 3.3161 -0.3702 C.1 1 UNL11 0.0674 26 C 2.3267 -3.2311 -0.3467 C.1 1 UNL11 0.0385 27 C -2.1010 -1.1759 -1.3771 C.2 1 UNL11 0.4438 28 C -2.6789 1.3818 -0.1642 C.2 1 UNL11 0.4126 29 C -0.4548 -2.6247 2.4346 C.3 1 UNL11 0.0116 30 C -3.4902 -0.7560 -1.1398 C.2 1 UNL11 -0.1688 31 C -3.7613 0.4380 -0.5604 C.2 1 UNL11 0.1073 32 C -4.5648 -1.6926 -1.5446 C.3 1 UNL11 -0.4122 33 C -5.4356 1.9329 0.2407 C.3 1 UNL11 -0.2049 34 H 2.8748 -0.7320 -2.0555 H 1 UNL11 0.1552 35 H 1.0174 0.8721 -1.8952 H 1 UNL11 0.1505 36 H 4.1188 -1.5676 -0.0989 H 1 UNL11 0.1522 37 H 4.3944 2.0428 0.6939 H 1 UNL11 0.1472 38 H 0.4897 -1.6083 -1.6344 H 1 UNL11 0.1660 39 H 4.4439 -0.1420 1.7107 H 1 UNL11 0.1451 40 H 2.7143 0.1036 1.9803 H 1 UNL11 0.1743 41 H 2.0690 2.4928 1.5837 H 1 UNL11 0.1737 42 H 2.3223 -2.3895 1.6081 H 1 UNL11 0.1799 43 H -0.3594 2.7632 0.0087 H 1 UNL11 0.1655 44 H 5.5714 0.0577 -0.9927 H 1 UNL11 0.1255 45 H 5.5330 1.7636 -1.5346 H 1 UNL11 0.1550 46 H 4.9377 0.4862 -2.6123 H 1 UNL11 0.1570 47 H -1.2166 -2.5140 0.4212 H 1 UNL11 0.1712 48 H 0.1055 -3.6708 0.5879 H 1 UNL11 0.1395 49 H 0.0748 2.5926 2.4425 H 1 UNL11 0.1254 50 H -1.5506 1.8446 2.2296 H 1 UNL11 0.1433 51 H -0.8790 -3.5833 2.7893 H 1 UNL11 0.1378 52 H 0.4663 -2.3933 2.9947 H 1 UNL11 0.1133 53 H 0.5334 0.0456 1.9506 H 1 UNL11 0.3806 54 H -4.1918 -2.5105 -2.1835 H 1 UNL11 0.1735 55 H -5.3658 -1.1818 -2.1027 H 1 UNL11 0.1612 56 H -5.0400 -2.1570 -0.6641 H 1 UNL11 0.1653 57 H -1.0812 -0.7696 2.6760 H 1 UNL11 0.3520 58 H -5.0008 2.0178 1.2416 H 1 UNL11 0.1478 59 H -5.1572 2.7885 -0.3839 H 1 UNL11 0.1512 60 H -6.5278 1.8332 0.2995 H 1 UNL11 0.1471 @BOND 1 1 24 1 2 1 53 1 3 2 27 2 4 3 28 2 5 4 29 1 6 4 57 1 7 5 31 1 8 5 33 1 9 6 11 1 10 6 14 1 11 6 22 1 12 7 12 1 13 8 15 1 14 8 18 1 15 8 23 1 16 9 25 3 17 10 26 3 18 11 12 1 19 11 34 1 20 12 15 1 21 12 35 1 22 13 11 1 23 13 16 1 24 13 36 1 25 14 16 1 26 14 17 1 27 14 37 1 28 15 20 1 29 15 38 1 30 16 39 1 31 16 40 1 32 17 7 1 33 17 25 1 34 17 41 1 35 18 13 1 36 18 26 1 37 18 42 1 38 19 7 1 39 19 21 1 40 19 24 1 41 19 43 1 42 20 21 2 43 20 27 1 44 21 28 1 45 22 44 1 46 22 45 1 47 22 46 1 48 23 29 1 49 23 47 1 50 23 48 1 51 24 49 1 52 24 50 1 53 27 30 1 54 28 31 1 55 29 51 1 56 29 52 1 57 30 31 2 58 30 32 1 59 32 54 1 60 32 55 1 61 32 56 1 62 33 58 1 63 33 59 1 64 33 60 1