@MOLECULE (1r,9s,10r)-17-allyl-4-hydroxy-17-thioniatetracyclo[7.5.3.0~1,10~.0~2,7~]heptadeca-2,4,6-triene 21 23 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 3.6090 -0.3162 1.0359 S.3 1 UNL1 0.7012 2 O 0.9787 4.1736 -0.0211 O.2 1 UNL1 -0.3663 3 C -0.4750 -0.3688 0.2255 C.2 1 UNL1 -0.2751 4 C -4.4826 -1.9451 -0.2562 C.2 1 UNL1 -0.0090 5 C -4.2996 -0.6110 -0.3390 C.2 1 UNL1 -0.0608 6 C 0.8636 -0.3741 0.4572 C.1 1 UNL1 0.4302 7 C -1.1274 -1.5951 0.2275 C.1 1 UNL1 0.0350 8 C -3.8340 -2.9820 -0.0736 C.2 1 UNL1 -0.1353 9 C -1.1137 0.8970 0.0024 C.2 1 UNL1 0.2164 10 C -3.5645 0.3707 -0.3126 C.1 1 UNL1 0.0108 11 C 2.0875 -0.3730 0.6884 C.1 1 UNL1 -0.6705 12 C -1.7229 -2.6716 0.2249 C.1 1 UNL1 -0.2249 13 C -2.6605 -3.7121 0.1698 C.3 1 UNL1 0.1783 14 C -2.5120 1.2489 -0.2345 C.2 1 UNL1 -0.2074 15 C 4.5149 -0.9071 -0.1012 C.1 1 UNL1 0.1586 16 C -0.4088 2.1045 -0.0129 C.3 1 UNL1 -0.2327 17 C -2.4084 2.6387 -0.3496 C.3 1 UNL1 0.3508 18 C 0.0521 3.4356 -0.0773 C.2 1 UNL1 0.5625 19 C -1.3943 3.4131 -0.2777 C.3 1 UNL1 -0.3694 20 C 5.3549 -1.3890 -0.9160 C.1 1 UNL1 -0.6525 21 C 6.1939 -1.8951 -1.7821 C.3 1 UNL1 0.5601 @BOND 1 21 20 1 2 20 15 3 3 17 19 1 4 17 14 1 5 5 10 2 6 5 4 1 7 10 14 2 8 19 18 1 9 19 16 1 10 4 8 2 11 14 9 1 12 15 1 1 13 18 2 2 14 18 16 1 15 8 13 1 16 16 9 1 17 9 3 2 18 13 12 1 19 12 7 3 20 3 7 1 21 3 6 1 22 6 11 3 23 11 1 1