@MOLECULE (z)-{[3-carboxy-4-(6-hydroxy-3-oxo-3h-xanthen-9-yl)phenyl]amino}-n-[2-(4-sulfamoylphenyl)ethyl]sulfanylmethaniminium 42 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 9.5633 1.4189 0.5172 S.3 1 UNL1 1.9694 2 S 0.8773 -1.1319 -0.1743 S.2 1 UNL1 0.2858 3 O -6.8456 1.6477 0.1179 O.2 1 UNL1 -0.1155 4 O -9.9304 -1.8826 1.0187 O.2 1 UNL1 -0.2982 5 O -1.9457 1.8564 -0.4801 O.3 1 UNL1 -0.3554 6 O -4.6337 5.7793 -0.9952 O.2 1 UNL1 -0.3188 7 O -0.8366 1.1644 1.3204 O.2 1 UNL1 -0.3262 8 O 10.7362 0.8938 -0.5059 O.3 1 UNL1 -0.4466 9 O 9.1546 2.7753 0.6529 O.3 1 UNL1 -0.7550 10 N 0.0787 -3.6058 -0.7422 N.ar 1 UNL1 -0.4229 11 N 2.4203 -3.4111 -0.7829 N.pl3 1 UNL1 -0.3355 12 N 10.9127 0.6807 0.9821 N.4 1 UNL1 -0.5979 13 C -4.4152 -0.0500 0.0601 C.3 1 UNL1 0.2331 14 C -5.7148 -0.5634 0.2939 C.2 1 UNL1 -0.3135 15 C -4.3532 1.3006 -0.1080 C.2 1 UNL1 -0.2533 16 C -3.2699 -0.9261 -0.0581 C.ar 1 UNL1 -0.0002 17 C -6.8661 0.3170 0.3189 C.3 1 UNL1 0.2540 18 C -5.5814 2.1369 -0.1219 C.2 1 UNL1 0.2295 19 C -1.9034 -0.5338 0.0198 C.ar 1 UNL1 -0.0611 20 C -3.3287 -2.2737 -0.3344 C.ar 1 UNL1 -0.0297 21 C -6.2985 -1.8108 0.5386 C.2 1 UNL1 0.2645 22 C -3.2373 2.2163 -0.3993 C.3 1 UNL1 0.3354 23 C -1.0515 -2.8476 -0.5276 C.ar 1 UNL1 0.2317 24 C -0.8508 -1.4380 -0.2038 C.ar 1 UNL1 -0.2307 25 C -8.0244 -0.3908 0.5688 C.3 1 UNL1 -0.0503 26 C -2.3972 -3.0921 -0.5422 C.ar 1 UNL1 -0.0190 27 C -5.2431 3.3948 -0.4287 C.3 1 UNL1 -0.3312 28 C 4.5254 -2.0151 -0.4071 C.1 1 UNL1 -0.1298 29 C 3.5190 -2.6824 -0.5855 C.1 1 UNL1 0.1097 30 C -7.4844 -2.1772 0.7442 C.3 1 UNL1 -0.3145 31 C 5.6592 -1.2507 -0.1998 C.3 1 UNL1 0.2450 32 C -8.8002 -1.5754 0.8308 C.2 1 UNL1 0.5216 33 C -3.7554 3.4447 -0.6010 C.3 1 UNL1 -0.3215 34 C -4.5554 4.6265 -0.7605 C.2 1 UNL1 0.5920 35 C -1.5354 0.8508 0.4069 C.2 1 UNL1 0.5772 36 C 1.1697 -2.8613 -0.6013 C.ar 1 UNL1 0.2425 37 C 7.0147 -1.5957 -0.2804 C.2 1 UNL1 -0.1335 38 C 5.7747 0.1012 0.1559 C.2 1 UNL1 -0.1137 39 C 8.1577 0.4630 0.2636 C.3 1 UNL1 -0.3235 40 C 8.0475 -0.8828 -0.0874 C.2 1 UNL1 0.0896 41 C 6.8097 0.8107 0.3465 C.2 1 UNL1 0.0591 42 H 2.4967 -4.4033 -1.0357 H 1 UNL1 0.3574 @BOND 1 42 11 1 2 6 34 2 3 11 36 1 4 11 29 1 5 34 33 1 6 34 27 1 7 10 36 ar 8 10 23 ar 9 36 2 ar 10 33 27 1 11 33 22 1 12 29 28 3 13 26 23 ar 14 26 20 ar 15 23 24 ar 16 8 1 1 17 8 12 1 18 5 22 1 19 5 35 1 20 27 18 1 21 28 31 1 22 22 15 1 23 20 16 ar 24 37 31 1 25 37 40 2 26 24 2 ar 27 24 19 ar 28 31 38 1 29 18 15 2 30 18 3 1 31 15 13 1 32 40 39 1 33 16 19 ar 34 16 13 1 35 19 35 1 36 13 14 1 37 3 17 1 38 38 41 2 39 39 41 1 40 39 1 1 41 14 17 1 42 14 21 2 43 17 25 1 44 35 7 2 45 1 9 1 46 1 12 1 47 21 30 1 48 25 30 1 49 25 32 1 50 30 32 1 51 32 4 2