@MOLECULE (1r,4s,5s,12r,15s,16s)-16-hydroxy-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0~1,14~.0~3,12~.0~4,10~.0~15,21~]tetracosa-6,9,17,20-tetraen-5-yl acetate 49 54 0 0 0 SMALL USER_CHARGES @ATOM 1 S 0.1729 -1.4325 -2.0563 S.3 1 UNL111111 -0.0317 2 S -0.7576 0.4080 -2.2459 S.3 1 UNL111111 -0.0296 3 O 0.7213 2.0693 0.5378 O.2 1 UNL111111 -0.4779 4 O -1.3916 -2.5274 0.9419 O.2 1 UNL111111 -0.4935 5 O 3.0527 1.6538 -0.7199 O.3 1 UNL111111 -0.4464 6 O -3.8808 -2.3669 -0.0717 O.3 1 UNL111111 -0.5780 7 O 5.0859 -1.9662 1.0207 O.2 1 UNL111111 -0.2800 8 O -5.6506 1.6115 0.9009 O.2 1 UNL111111 -0.2818 9 O 3.5948 2.3834 1.3428 O.2 1 UNL111111 -0.5180 10 N 1.0690 -0.1690 0.2003 N.am 1 UNL111111 -0.5164 11 N -1.7027 -0.4003 0.1815 N.am 1 UNL111111 -0.5139 12 C 0.4626 -1.4277 -0.1923 C.3 1 UNL111111 0.1201 13 C -1.0844 0.7648 -0.4276 C.3 1 UNL111111 0.1112 14 C 2.4833 -0.3250 0.5936 C.3 1 UNL111111 0.0861 15 C -3.0726 -0.1346 0.6652 C.3 1 UNL111111 0.0688 16 C 1.4166 -2.5280 0.2701 C.3 1 UNL111111 -0.2578 17 C -2.0413 1.9346 -0.2031 C.3 1 UNL111111 -0.2610 18 C 0.3305 0.9947 0.1574 C.2 1 UNL111111 0.5595 19 C -0.9590 -1.5412 0.3872 C.2 1 UNL111111 0.5544 20 C 2.6997 -1.8109 0.5834 C.2 1 UNL111111 -0.1833 21 C -3.2989 1.3128 0.3383 C.2 1 UNL111111 -0.1891 22 C 3.4560 0.3272 -0.4322 C.3 1 UNL111111 0.1364 23 C -4.1593 -0.9913 -0.0554 C.3 1 UNL111111 0.1675 24 C 3.8508 -2.4608 0.7655 C.2 1 UNL111111 0.0736 25 C -4.4390 2.0004 0.4425 C.2 1 UNL111111 0.0775 26 C 4.8526 0.2868 0.0733 C.2 1 UNL111111 -0.3367 27 C -5.4531 -0.8194 0.6698 C.2 1 UNL111111 -0.3273 28 C 5.4765 -0.7000 0.7170 C.2 1 UNL111111 0.0914 29 C -6.0287 0.3129 1.0687 C.2 1 UNL111111 0.0669 30 C 3.1324 2.6097 0.2566 C.2 1 UNL111111 0.6639 31 C 2.6260 3.8993 -0.2884 C.3 1 UNL111111 -0.4977 32 H 2.6333 0.1414 1.6074 H 1 UNL111111 0.1975 33 H -3.1049 -0.3370 1.7699 H 1 UNL111111 0.1731 34 H 1.5530 -3.3360 -0.4756 H 1 UNL111111 0.1791 35 H 1.0093 -3.0412 1.1758 H 1 UNL111111 0.1991 36 H -2.2287 2.5301 -1.1184 H 1 UNL111111 0.1762 37 H -1.6075 2.6590 0.5295 H 1 UNL111111 0.1973 38 H 3.3513 -0.1405 -1.4447 H 1 UNL111111 0.1709 39 H -4.2363 -0.7202 -1.1368 H 1 UNL111111 0.1592 40 H 3.9691 -3.5466 0.7891 H 1 UNL111111 0.1731 41 H -4.5582 3.0611 0.2058 H 1 UNL111111 0.1719 42 H 5.3978 1.2249 -0.0928 H 1 UNL111111 0.1913 43 H -5.9446 -1.7805 0.8738 H 1 UNL111111 0.1992 44 H -3.0921 -2.6035 0.4584 H 1 UNL111111 0.3560 45 H 6.5021 -0.6552 1.0974 H 1 UNL111111 0.1728 46 H -6.9857 0.3931 1.5909 H 1 UNL111111 0.1702 47 H 1.7450 4.2262 0.2947 H 1 UNL111111 0.1990 48 H 2.3077 3.8187 -1.3394 H 1 UNL111111 0.1836 49 H 3.3903 4.6846 -0.2118 H 1 UNL111111 0.1735 @BOND 1 2 1 1 2 2 13 1 3 1 12 1 4 38 22 1 5 48 31 1 6 39 23 1 7 36 17 1 8 5 22 1 9 5 30 1 10 34 16 1 11 22 26 1 12 22 14 1 13 13 17 1 14 13 18 1 15 13 11 1 16 31 49 1 17 31 30 1 18 31 47 1 19 17 21 1 20 17 37 1 21 12 10 1 22 12 16 1 23 12 19 1 24 42 26 1 25 6 23 1 26 6 44 1 27 23 15 1 28 23 27 1 29 26 28 2 30 18 10 am 31 18 3 2 32 11 19 am 33 11 15 1 34 10 14 1 35 41 25 1 36 30 9 2 37 16 20 1 38 16 35 1 39 21 25 2 40 21 15 1 41 19 4 2 42 25 8 1 43 20 14 1 44 20 24 2 45 14 32 1 46 15 33 1 47 27 43 1 48 27 29 2 49 28 7 1 50 28 45 1 51 24 40 1 52 24 7 1 53 8 29 1 54 29 46 1