@MOLECULE (9'e,13'e,15'z)-4,11'-dihydroxy-2',4,9'-trimethyl-4'h,5h,12'h-spiro[1,2-dithiolane-3,6'-[19]thia[3,20]diazabicyclo[15.2.1]icosa[1(20),9,13,15,17]pentaene]-4',5,12'-trione 2-oxide 38 43 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 3.3317 0.8626 -1.7099 S.O 1 UNL1 1.1822 2 S 5.1629 -0.0821 -1.3498 S.3 1 UNL1 -0.3117 3 S -4.2391 3.4785 0.3315 S.2 1 UNL1 0.2099 4 O 3.3124 -0.8180 2.0836 O.3 1 UNL1 -0.2595 5 O 3.4556 2.3086 -1.8008 O.2 1 UNL1 -0.6566 6 O 6.0091 -0.5505 1.1107 O.2 1 UNL1 -0.3507 7 O 0.4021 3.3812 1.2800 O.2 1 UNL1 -0.2595 8 O -1.3140 -5.6755 0.1334 O.2 1 UNL1 -0.3399 9 O -2.8751 -3.4610 1.6957 O.2 1 UNL1 -0.3218 10 N -0.5215 1.6387 0.1120 N.ar 1 UNL1 -0.2904 11 N -3.3467 1.1169 -0.3181 N.ar 1 UNL1 -0.3290 12 C 2.6291 0.4446 0.0341 C.3 1 UNL1 -0.1337 13 C 3.7171 0.0700 0.9881 C.3 1 UNL1 -0.2762 14 C 1.7054 -0.6204 -0.2303 C.1 1 UNL1 -0.1381 15 C 1.8742 1.5787 0.4864 C.3 1 UNL1 0.0159 16 C 5.0532 -0.2541 0.4617 C.2 1 UNL1 0.4292 17 C 0.8189 -1.4219 -0.4511 C.1 1 UNL1 0.0400 18 C 3.5897 0.3612 2.5306 C.3 1 UNL1 0.5141 19 C 0.6966 2.1456 0.6003 C.ar 1 UNL1 0.1404 20 C -0.2367 -2.3469 -0.4898 C.3 1 UNL1 -0.0621 21 C -1.4918 2.4492 0.4694 C.ar 1 UNL1 -0.0534 22 C -1.4950 -2.0243 -0.8948 C.3 1 UNL1 0.1450 23 C -0.0617 -3.6665 -0.0209 C.3 1 UNL1 -0.2295 24 C -1.2508 -4.4813 0.2400 C.2 1 UNL1 0.3338 25 C -0.8609 3.6360 1.2670 C.ar 1 UNL1 0.3368 26 C -2.8673 2.2222 0.1500 C.ar 1 UNL1 0.0289 27 C -2.4474 -3.5888 0.5890 C.2 1 UNL1 0.3599 28 C -4.7644 1.1692 -0.5610 C.ar 1 UNL1 -0.0429 29 C -5.3083 2.4546 -0.2489 C.ar 1 UNL1 -0.1457 30 C -2.7744 -2.6809 -0.6033 C.3 1 UNL1 -0.2737 31 C -5.4168 0.0543 -0.9836 C.3 1 UNL1 0.0567 32 C -3.7694 -1.6108 -0.3059 C.2 1 UNL1 -0.0100 33 C -4.7153 -1.2044 -1.1679 C.2 1 UNL1 -0.2317 34 H 0.9145 -4.0979 0.1537 H 1 UNL1 0.1903 35 H -3.1017 -3.3108 -1.4787 H 1 UNL1 0.2071 36 H -6.4829 0.1025 -1.2373 H 1 UNL1 0.1725 37 H -3.6131 -1.1042 0.6567 H 1 UNL1 0.1813 38 H -4.9665 -1.7540 -2.0784 H 1 UNL1 0.1720 @BOND 1 38 33 1 2 5 1 2 3 1 2 1 4 1 12 1 5 35 30 1 6 2 16 1 7 36 31 1 8 33 31 1 9 33 32 2 10 31 28 1 11 22 30 1 12 22 20 1 13 30 32 1 14 30 27 1 15 28 11 ar 16 28 29 ar 17 20 17 1 18 20 23 1 19 17 14 3 20 11 26 ar 21 32 37 1 22 29 3 ar 23 14 12 1 24 23 34 1 25 23 24 1 26 12 15 1 27 12 13 1 28 10 21 ar 29 10 19 ar 30 8 24 2 31 26 3 ar 32 26 21 1 33 24 27 1 34 16 13 1 35 16 6 2 36 21 25 ar 37 15 19 1 38 27 9 2 39 19 7 ar 40 13 4 1 41 13 18 1 42 25 7 ar 43 4 18 1