@MOLECULE (3s,5s,8r,9s,14r)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.0~1,11~.0~3,5~.0~3,9~]octadec-6-ene-12,17-dione 55 60 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 0.9743 0.8920 -1.3244 S.3 1 UNL1 -0.0445 2 S -0.0400 -0.8187 -1.5474 S.3 1 UNL1 0.0270 3 O 5.3339 1.6766 0.7452 O.3 1 UNL1 -0.3334 4 O 2.9638 -1.1118 0.1622 O.3 1 UNL1 -0.1273 5 O 5.5053 -2.4834 -0.1946 O.3 1 UNL1 -0.5418 6 O 0.5457 2.6171 1.5781 O.2 1 UNL1 -0.4850 7 O 1.0893 -2.5931 1.2866 O.2 1 UNL1 -0.4012 8 O -3.7127 -2.5019 0.0859 O.3 1 UNL1 -0.4210 9 O -6.0743 -1.3854 -0.4262 O.3 1 UNL1 -0.2631 10 O -6.3154 1.2424 -0.6787 O.3 1 UNL1 -0.2639 11 N 1.9707 -0.4970 0.9340 N.am 1 UNL1 -0.3354 12 N -0.4680 0.5943 1.6365 N.am 1 UNL1 -0.4802 13 C 4.2102 0.9988 0.1710 C.3 1 UNL1 0.1183 14 C 5.2597 1.6389 -0.6891 C.3 1 UNL1 0.0045 15 C 4.2453 -0.5023 0.3671 C.3 1 UNL1 -0.0279 16 C 2.9178 1.7081 0.4912 C.3 1 UNL1 -0.3080 17 C 1.6730 0.8298 0.4163 C.3 1 UNL1 0.0548 18 C 5.0291 -1.2666 -0.7345 C.3 1 UNL1 0.1170 19 C 6.3067 0.7900 -1.2918 C.2 1 UNL1 -0.1949 20 C 6.2308 -0.5420 -1.2528 C.2 1 UNL1 -0.1274 21 C 0.5420 1.4495 1.2619 C.2 1 UNL1 0.5484 22 C -0.5101 -0.7997 1.2368 C.3 1 UNL1 -0.0058 23 C 0.9054 -1.4172 1.1301 C.2 1 UNL1 0.5197 24 C -1.1965 -1.0798 -0.1313 C.3 1 UNL1 -0.1784 25 C -1.5445 1.0749 2.5074 C.3 1 UNL1 -0.2193 26 C -2.5119 -0.4154 -0.2886 C.ar 1 UNL1 -0.2386 27 C -3.6932 -1.1787 -0.1963 C.ar 1 UNL1 0.2707 28 C -2.6425 0.9542 -0.5308 C.ar 1 UNL1 -0.0145 29 C -4.9569 -0.5994 -0.3610 C.ar 1 UNL1 -0.0244 30 C -3.8854 1.5603 -0.6736 C.ar 1 UNL1 -0.3500 31 C -5.0460 0.7867 -0.5853 C.ar 1 UNL1 0.2454 32 C -6.7083 -1.5315 0.8452 C.3 1 UNL1 -0.2157 33 C -6.4821 2.6324 -0.9381 C.3 1 UNL1 -0.2159 34 H 4.7599 -2.9895 0.1988 H 1 UNL1 0.3306 35 H -2.7977 -2.8889 0.1338 H 1 UNL1 0.3156 36 H 5.0756 2.6073 -1.1628 H 1 UNL1 0.1610 37 H 4.6213 -0.7498 1.3882 H 1 UNL1 0.1835 38 H 2.8001 2.6316 -0.1190 H 1 UNL1 0.1877 39 H 3.0071 2.1152 1.5377 H 1 UNL1 0.2088 40 H 4.3427 -1.5144 -1.5910 H 1 UNL1 0.1535 41 H 7.1596 1.3170 -1.7153 H 1 UNL1 0.1651 42 H 7.0235 -1.1983 -1.6192 H 1 UNL1 0.1769 43 H -1.0736 -1.3773 2.0297 H 1 UNL1 0.1881 44 H -1.3209 -2.2055 -0.1892 H 1 UNL1 0.1726 45 H -1.5423 2.1832 2.5473 H 1 UNL1 0.1783 46 H -1.4058 0.6999 3.5369 H 1 UNL1 0.1466 47 H -2.5315 0.7549 2.1290 H 1 UNL1 0.1556 48 H -1.7547 1.5892 -0.5972 H 1 UNL1 0.1711 49 H -3.9391 2.6284 -0.8585 H 1 UNL1 0.1732 50 H -7.5593 -2.1816 0.6088 H 1 UNL1 0.1494 51 H -7.0521 -0.5631 1.2181 H 1 UNL1 0.1284 52 H -6.0363 -2.0177 1.5574 H 1 UNL1 0.1327 53 H -7.5766 2.7243 -0.9804 H 1 UNL1 0.1554 54 H -6.0403 2.9084 -1.9007 H 1 UNL1 0.1412 55 H -6.0779 3.2362 -0.1204 H 1 UNL1 0.1362 @BOND 1 54 33 1 2 41 19 1 3 42 20 1 4 40 18 1 5 2 1 1 6 2 24 1 7 1 17 1 8 19 20 2 9 19 14 1 10 20 18 1 11 36 14 1 12 53 33 1 13 33 10 1 14 33 55 1 15 49 30 1 16 18 5 1 17 18 15 1 18 14 13 1 19 14 3 1 20 10 31 1 21 30 31 ar 22 30 28 ar 23 48 28 1 24 31 29 ar 25 28 26 ar 26 9 29 1 27 9 32 1 28 29 27 ar 29 26 27 ar 30 26 24 1 31 27 8 1 32 5 34 1 33 44 24 1 34 24 22 1 35 38 16 1 36 8 35 1 37 4 15 1 38 4 11 1 39 13 15 1 40 13 16 1 41 13 3 1 42 15 37 1 43 17 16 1 44 17 11 1 45 17 21 1 46 16 39 1 47 50 32 1 48 32 51 1 49 32 52 1 50 11 23 am 51 23 22 1 52 23 7 2 53 22 12 1 54 22 43 1 55 21 6 2 56 21 12 am 57 12 25 1 58 47 25 1 59 25 45 1 60 25 46 1