@MOLECULE araplysillin-i 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 BR -5.4682 -1.0348 1.4546 Br 1 UNL111111 0.0104 2 BR -2.0600 2.4748 -1.3730 Br 1 UNL111111 0.0001 3 BR 2.1933 0.6947 -2.5719 Br 1 UNL111111 0.0017 4 BR 3.6113 -0.4042 2.8596 Br 1 UNL111111 0.0484 5 O -2.0324 -2.3219 -1.1591 O.2 1 UNL111111 -0.1090 6 O -2.1304 -1.2403 2.2827 O.3 1 UNL111111 -0.5142 7 O -4.6387 1.3389 -0.3162 O.2 1 UNL111111 -0.3115 8 O 1.5077 -4.9566 -0.5596 O.2 1 UNL111111 -0.4823 9 O 3.0460 -0.9854 -0.1811 O.3 1 UNL111111 -0.3635 10 N -1.0663 -3.1969 -1.5385 N.2 1 UNL111111 -0.0905 11 N 2.1500 -3.0723 -1.6765 N.am 1 UNL111111 -0.5696 12 N 0.3689 5.3147 1.6598 N.3 1 UNL111111 -0.2249 13 C -1.5505 -1.4963 -0.0379 C.3 1 UNL111111 0.0838 14 C -0.2345 -2.1703 0.3979 C.3 1 UNL111111 -0.3032 15 C -2.6747 -1.5634 1.0279 C.3 1 UNL111111 0.1348 16 C -1.3233 -0.1361 -0.6180 C.2 1 UNL111111 -0.1735 17 C -0.0397 -3.1379 -0.7488 C.2 1 UNL111111 -0.0621 18 C -3.8037 -0.6433 0.6819 C.2 1 UNL111111 -0.1854 19 C -2.3233 0.7505 -0.6570 C.2 1 UNL111111 -0.0608 20 C -3.6355 0.4357 -0.1033 C.2 1 UNL111111 0.1931 21 C 1.2535 -3.8425 -0.9558 C.2 1 UNL111111 0.5921 22 C 3.5585 -3.4654 -1.7349 C.3 1 UNL111111 -0.0560 23 C 4.3348 -2.9381 -0.5127 C.3 1 UNL111111 -0.3297 24 C 4.3990 -1.4157 -0.4705 C.3 1 UNL111111 -0.0257 25 C -5.3650 1.0854 -1.5205 C.3 1 UNL111111 -0.1934 26 C 2.9828 0.3383 0.1393 C.ar 1 UNL111111 0.2128 27 C 2.8210 3.1020 0.7572 C.ar 1 UNL111111 -0.0625 28 C 2.7962 4.5537 1.1055 C.3 1 UNL111111 -0.2390 29 C 2.6029 1.2825 -0.8260 C.ar 1 UNL111111 -0.1346 30 C 3.2179 0.7671 1.4581 C.ar 1 UNL111111 -0.1488 31 C 2.5279 2.6446 -0.5405 C.ar 1 UNL111111 -0.0940 32 C 3.1182 2.1082 1.6413 C.ar 1 UNL111111 0.0522 33 C 1.4462 4.9715 1.4175 C.3 1 UNL111111 0.1078 34 H -0.3219 -2.6988 1.3711 H 1 UNL111111 0.2028 35 H 0.6045 -1.4649 0.5260 H 1 UNL111111 0.1774 36 H -2.9990 -2.6296 1.1613 H 1 UNL111111 0.1866 37 H -0.3322 0.0505 -1.0249 H 1 UNL111111 0.1776 38 H -2.0507 -0.2668 2.3976 H 1 UNL111111 0.3256 39 H 1.9670 -2.0877 -1.8180 H 1 UNL111111 0.3174 40 H 3.6261 -4.5788 -1.7881 H 1 UNL111111 0.1681 41 H 3.9930 -3.0696 -2.6801 H 1 UNL111111 0.1411 42 H 3.8622 -3.3224 0.4163 H 1 UNL111111 0.1812 43 H 5.3633 -3.3535 -0.5156 H 1 UNL111111 0.1583 44 H 5.0805 -1.0604 0.3210 H 1 UNL111111 0.1310 45 H 4.6921 -0.9650 -1.4340 H 1 UNL111111 0.1309 46 H -4.7049 1.0548 -2.3902 H 1 UNL111111 0.1356 47 H -6.0346 1.9544 -1.5694 H 1 UNL111111 0.1560 48 H -5.9400 0.1575 -1.4288 H 1 UNL111111 0.1388 49 H 3.4819 4.7679 1.9667 H 1 UNL111111 0.1944 50 H 3.2095 5.1704 0.2647 H 1 UNL111111 0.1881 51 H 2.2530 3.3683 -1.3119 H 1 UNL111111 0.1861 @BOND 1 47 25 1 2 25 7 1 3 25 48 1 4 25 46 1 5 7 20 1 6 12 33 1 7 1 18 1 8 2 19 1 9 20 18 2 10 20 19 1 11 33 28 1 12 18 15 1 13 19 16 2 14 50 28 1 15 28 49 1 16 28 27 1 17 38 6 1 18 16 37 1 19 16 13 1 20 51 31 1 21 15 6 1 22 15 36 1 23 15 13 1 24 27 31 ar 25 27 32 ar 26 31 29 ar 27 13 5 1 28 13 14 1 29 5 10 1 30 32 30 ar 31 29 3 1 32 29 26 ar 33 14 35 1 34 14 34 1 35 14 17 1 36 10 17 2 37 30 26 ar 38 30 4 1 39 26 9 1 40 17 21 1 41 39 11 1 42 9 24 1 43 21 11 am 44 21 8 2 45 11 22 1 46 45 24 1 47 24 44 1 48 24 23 1 49 41 22 1 50 22 23 1 51 22 40 1 52 23 42 1 53 23 43 1