@MOLECULE 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-6a-ide-8-sulfonamide 43 47 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.5360 -0.9178 0.1389 S.O2 1 UNL11 2.3477 2 O -4.2112 -2.3609 1.6426 O.3 1 UNL11 -0.3309 3 O -6.1902 -1.2462 1.0063 O.3 1 UNL11 -0.3431 4 O 5.8158 -1.4489 -1.1721 O.2 1 UNL11 -0.9052 5 O 6.4802 -0.0858 0.8468 O.2 1 UNL11 -0.9172 6 N -0.7871 1.2361 -0.6583 N.ar 1 UNL11 -0.3111 7 N 0.6430 -0.5198 -1.3525 N.ar 1 UNL11 -0.4822 8 N -1.9847 2.1019 -0.4268 N.ar 1 UNL11 -0.4248 9 N -0.2283 2.9168 0.7750 N.ar 1 UNL11 -0.5246 10 N -2.3125 4.1433 0.8849 N.pl3 1 UNL11 -0.6052 11 N 5.2658 -2.2999 1.1563 N.3 1 UNL11 -0.9453 12 C -0.5405 0.0625 -1.3696 C.ar 1 UNL11 0.3581 13 C 0.2234 1.8197 0.1186 C.ar 1 UNL11 0.3326 14 C 1.5236 1.2132 0.1477 C.ar 1 UNL11 -0.1311 15 C -1.6423 -0.5512 -2.1876 C.3 1 UNL11 -0.2852 16 C 1.6792 0.0318 -0.6150 C.ar 1 UNL11 0.1811 17 C -2.8922 -0.7261 -1.3795 C.ar 1 UNL11 0.0234 18 C 2.9369 -0.6257 -0.6252 C.ar 1 UNL11 -0.0901 19 C 2.6026 1.7315 0.8852 C.ar 1 UNL11 -0.0872 20 C 3.9727 -0.1054 0.1173 C.ar 1 UNL11 -0.3160 21 C -1.5715 3.0724 0.4347 C.ar 1 UNL11 0.4955 22 C -2.8361 -1.5405 -0.2271 C.ar 1 UNL11 -0.2040 23 C 3.8161 1.0753 0.8701 C.ar 1 UNL11 -0.1315 24 C -4.0656 -0.0861 -1.7668 C.ar 1 UNL11 -0.1974 25 C -3.9982 -1.6439 0.4939 C.ar 1 UNL11 0.1468 26 C -5.1878 -0.9779 0.1082 C.ar 1 UNL11 0.1194 27 C -5.2537 -0.1973 -1.0183 C.ar 1 UNL11 -0.1814 28 C -5.5963 -2.1274 1.9868 C.3 1 UNL11 0.1565 29 H -1.3064 -1.5420 -2.5885 H 1 UNL11 0.1993 30 H -1.8140 0.0781 -3.0911 H 1 UNL11 0.1795 31 H -2.8851 1.9305 -0.8197 H 1 UNL11 0.3007 32 H 3.0339 -1.5308 -1.2371 H 1 UNL11 0.1921 33 H 2.4556 2.6498 1.4599 H 1 UNL11 0.1785 34 H -1.9195 -2.0460 0.0657 H 1 UNL11 0.1878 35 H 4.6580 1.4829 1.4429 H 1 UNL11 0.1848 36 H -4.0834 0.5132 -2.6762 H 1 UNL11 0.1627 37 H -6.1661 0.3026 -1.3255 H 1 UNL11 0.1724 38 H -5.6179 -1.6129 2.9575 H 1 UNL11 0.1436 39 H -6.1224 -3.0908 1.9340 H 1 UNL11 0.1433 40 H -1.8843 4.7416 1.5735 H 1 UNL11 0.3186 41 H -3.3070 4.0578 0.9392 H 1 UNL11 0.3015 42 H 5.3560 -3.2044 0.7249 H 1 UNL11 0.2943 43 H 5.7084 -2.2919 2.0592 H 1 UNL11 0.2936 @BOND 1 1 4 2 2 1 5 2 3 1 11 1 4 1 20 1 5 2 25 1 6 2 28 1 7 3 26 1 8 3 28 1 9 6 8 ar 10 6 12 ar 11 6 13 ar 12 7 12 ar 13 7 16 ar 14 8 21 ar 15 8 31 1 16 9 13 ar 17 9 21 ar 18 10 21 1 19 10 40 1 20 10 41 1 21 11 42 1 22 11 43 1 23 12 15 1 24 13 14 ar 25 14 16 ar 26 14 19 ar 27 15 17 1 28 15 29 1 29 15 30 1 30 16 18 ar 31 17 22 ar 32 17 24 ar 33 18 20 ar 34 18 32 1 35 19 23 ar 36 19 33 1 37 20 23 ar 38 22 25 ar 39 22 34 1 40 23 35 1 41 24 27 ar 42 24 36 1 43 25 26 ar 44 26 27 ar 45 27 37 1 46 28 38 1 47 28 39 1