@MOLECULE 4-(4-isothiocyanatophenoxy)-3-(1h-pyrrol-1-yl)-5-sulfamoylbenzoic acid 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.4043 2.6866 -0.1736 S.O2 1 UNL1111111111 2.3793 2 S 7.2072 -0.0131 1.7766 S.2 1 UNL1111111111 -0.1959 3 O -0.3217 0.8451 -1.1651 O.3 1 UNL1111111111 -0.2958 4 O -2.2308 3.0754 -1.5460 O.2 1 UNL1111111111 -0.8838 5 O -3.5158 3.1588 0.6158 O.2 1 UNL1111111111 -0.9050 6 O -4.4394 -3.1095 1.4151 O.3 1 UNL1111111111 -0.5617 7 O -5.6111 -1.2429 1.7430 O.2 1 UNL1111111111 -0.4839 8 N -0.2456 -2.0089 -0.9344 N.ar 1 UNL1111111111 -0.2173 9 N -0.9696 3.1393 0.6843 N.3 1 UNL1111111111 -0.9500 10 N 4.9736 0.4450 0.2462 N.2 1 UNL1111111111 -0.3982 11 C -1.3112 -1.2458 -0.4230 C.ar 1 UNL1111111111 0.0152 12 C -1.3112 0.1636 -0.5113 C.ar 1 UNL1111111111 0.2730 13 C -2.3870 0.9196 -0.0463 C.ar 1 UNL1111111111 -0.4361 14 C -2.4002 -1.8827 0.1801 C.ar 1 UNL1111111111 -0.0442 15 C -3.4660 0.2721 0.5483 C.ar 1 UNL1111111111 0.0198 16 C -3.4608 -1.1208 0.6687 C.ar 1 UNL1111111111 -0.1784 17 C 0.4291 -3.0171 -0.2411 C.ar 1 UNL1111111111 -0.0984 18 C 0.3252 -1.8617 -2.1999 C.ar 1 UNL1111111111 -0.0798 19 C 0.9761 0.6762 -0.7251 C.ar 1 UNL1111111111 0.2056 20 C 1.4288 -3.5023 -1.0743 C.ar 1 UNL1111111111 -0.2001 21 C 1.3615 -2.7808 -2.3037 C.ar 1 UNL1111111111 -0.2162 22 C -4.6131 -1.7647 1.3191 C.2 1 UNL1111111111 0.6417 23 C 1.3105 0.3846 0.5943 C.ar 1 UNL1111111111 -0.2065 24 C 1.9304 0.9194 -1.7182 C.ar 1 UNL1111111111 -0.1811 25 C 2.6562 0.3029 0.9333 C.ar 1 UNL1111111111 -0.1634 26 C 3.2716 0.8408 -1.3786 C.ar 1 UNL1111111111 -0.1281 27 C 3.6297 0.5239 -0.0545 C.ar 1 UNL1111111111 0.1944 28 C 5.8815 0.2169 0.9986 C.1 1 UNL1111111111 0.3267 29 H -2.4187 -2.9773 0.2557 H 1 UNL1111111111 0.1936 30 H -4.3298 0.8419 0.9395 H 1 UNL1111111111 0.2107 31 H 0.1637 -3.2988 0.7568 H 1 UNL1111111111 0.1665 32 H -0.0440 -1.1454 -2.9075 H 1 UNL1111111111 0.1739 33 H 2.1296 -4.2774 -0.8473 H 1 UNL1111111111 0.1660 34 H 2.0002 -2.9311 -3.1478 H 1 UNL1111111111 0.1670 35 H -0.1660 3.3963 0.1351 H 1 UNL1111111111 0.2992 36 H -1.0818 3.7572 1.4707 H 1 UNL1111111111 0.2994 37 H 0.5399 0.2268 1.3481 H 1 UNL1111111111 0.1807 38 H 1.6136 1.1587 -2.7344 H 1 UNL1111111111 0.1882 39 H 2.9498 0.0677 1.9560 H 1 UNL1111111111 0.1741 40 H 4.0490 1.0131 -2.1260 H 1 UNL1111111111 0.1852 41 H -5.2026 -3.5741 1.8433 H 1 UNL1111111111 0.3637 @BOND 1 1 4 2 2 1 5 2 3 1 9 1 4 1 13 1 5 2 28 2 6 3 12 1 7 3 19 1 8 6 22 1 9 6 41 1 10 7 22 2 11 8 11 1 12 8 17 ar 13 8 18 ar 14 9 35 1 15 9 36 1 16 10 27 1 17 10 28 2 18 11 12 ar 19 11 14 ar 20 12 13 ar 21 13 15 ar 22 14 16 ar 23 14 29 1 24 15 16 ar 25 15 30 1 26 16 22 1 27 17 20 ar 28 17 31 1 29 18 21 ar 30 18 32 1 31 19 23 ar 32 19 24 ar 33 20 21 ar 34 20 33 1 35 21 34 1 36 23 25 ar 37 23 37 1 38 24 26 ar 39 24 38 1 40 25 27 ar 41 25 39 1 42 26 27 ar 43 26 40 1