@MOLECULE 2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)-5-({[2-(4-sulfamoylphenyl)ethyl]carbamothioyl}amino)benzoic acid 41 46 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 10.0222 -0.8643 1.1679 S.O2 1 UNL1 2.2205 2 S 0.7554 0.5019 -0.5817 S.2 1 UNL1 0.1757 3 O -7.0574 -1.0968 0.8290 O.2 1 UNL1 -0.1415 4 O -6.0247 -5.3158 -1.0225 O.2 1 UNL1 -0.2784 5 O -1.7966 -2.0246 0.2121 O.co2 1 UNL1 -0.3823 6 O -8.5364 2.9495 2.7699 O.2 1 UNL1 -0.2807 7 O -1.9594 -0.4681 1.8125 O.co2 1 UNL1 -0.0673 8 O 10.9131 0.2365 1.3837 O.2 1 UNL1 -0.8295 9 O 9.6884 -1.8055 2.1964 O.2 1 UNL1 -0.8325 10 N 0.2228 2.5730 -2.1963 N.ar 1 UNL1 -0.2389 11 N 2.5298 2.2629 -1.9313 N.pl3 1 UNL1 -0.1760 12 N 10.6724 -1.7808 -0.1563 N.3 1 UNL1 -0.2988 13 C -4.5910 0.1316 -0.2097 C.2 1 UNL1 0.0291 14 C -4.8869 -1.2076 -0.4380 C.3 1 UNL1 0.0034 15 C -5.5252 0.8720 0.5032 C.2 1 UNL1 0.0102 16 C -3.3614 0.7428 -0.7031 C.ar 1 UNL1 0.0578 17 C -6.1495 -1.8119 0.0963 C.2 1 UNL1 0.1321 18 C -6.7739 0.2278 1.0260 C.2 1 UNL1 0.1406 19 C -2.0583 0.3002 -0.3536 C.ar 1 UNL1 -0.1036 20 C -3.3100 1.8243 -1.5529 C.ar 1 UNL1 -0.0201 21 C -4.2213 -2.2274 -1.1165 C.2 1 UNL1 -0.0432 22 C -5.5849 2.2108 0.8886 C.2 1 UNL1 -0.0562 23 C -0.9588 2.0580 -1.7727 C.ar 1 UNL1 0.1317 24 C -0.9076 0.9054 -0.8599 C.ar 1 UNL1 -0.1528 25 C -6.3862 -3.1002 -0.1511 C.2 1 UNL1 -0.1270 26 C -7.6317 0.9833 1.7135 C.2 1 UNL1 -0.1367 27 C -2.2662 2.4163 -2.0318 C.ar 1 UNL1 0.0433 28 C 4.6790 1.2537 -1.0601 C.1 1 UNL1 -0.0722 29 C -4.5192 -3.4424 -1.3074 C.2 1 UNL1 -0.0793 30 C 3.5889 1.6822 -1.4520 C.1 1 UNL1 0.1087 31 C -5.6983 -4.1758 -0.8606 C.2 1 UNL1 0.4597 32 C 5.8905 0.7777 -0.5977 C.3 1 UNL1 0.1203 33 C -6.4512 2.8548 1.5460 C.2 1 UNL1 -0.0925 34 C -7.7008 2.3783 2.1319 C.2 1 UNL1 0.4609 35 C -1.9182 -0.8783 0.5643 C.2 1 UNL1 0.4660 36 C 7.0161 1.5059 -0.2021 C.2 1 UNL1 -0.0469 37 C 6.2794 -0.5456 -0.3913 C.2 1 UNL1 -0.0454 38 C 1.2792 1.8991 -1.6750 C.ar 1 UNL1 0.1985 39 C 8.5278 -0.2636 0.4708 C.3 1 UNL1 -0.3632 40 C 8.1472 1.0513 0.2650 C.2 1 UNL1 0.0572 41 C 7.4272 -0.9944 0.0629 C.2 1 UNL1 0.0493 @BOND 1 10 23 ar 2 10 38 ar 3 27 23 ar 4 27 20 ar 5 11 38 1 6 11 30 1 7 23 24 ar 8 38 2 ar 9 20 16 ar 10 30 28 3 11 29 21 2 12 29 31 1 13 21 14 1 14 28 32 1 15 4 31 2 16 31 25 1 17 24 2 ar 18 24 19 ar 19 16 19 ar 20 16 13 1 21 32 37 1 22 32 36 1 23 14 13 1 24 14 17 1 25 37 41 2 26 19 35 1 27 13 15 2 28 36 40 2 29 12 1 1 30 25 17 2 31 41 39 1 32 17 3 1 33 5 35 ar 34 40 39 1 35 39 1 1 36 15 22 1 37 15 18 1 38 35 7 ar 39 3 18 1 40 22 33 2 41 18 26 2 42 1 8 2 43 1 9 2 44 33 34 1 45 26 34 1 46 34 6 2