@MOLECULE allyl(6-(3-(4-bromophenyl)benzo(d)isothiazol-6-yloxy)hexyl)methylamine 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 C -13.0002 2.4760 -1.0275 C.2 1 UNL1111111111 -0.3584 2 C -11.7055 2.3560 -0.7394 C.2 1 UNL1111111111 -0.1029 3 C -11.0371 1.0227 -0.5537 C.3 1 UNL1111111111 -0.1348 4 N -9.8190 1.1995 0.2780 N.3 1 UNL1111111111 -0.4141 5 C -8.9104 0.0310 0.1681 C.3 1 UNL1111111111 -0.1174 6 C -7.4685 0.5310 0.3879 C.3 1 UNL1111111111 -0.2776 7 C -6.4671 -0.6048 0.1612 C.3 1 UNL1111111111 -0.2742 8 C -5.0305 -0.0783 0.2756 C.3 1 UNL1111111111 -0.2638 9 C -4.0251 -1.2105 0.0494 C.3 1 UNL1111111111 -0.2943 10 C -2.6020 -0.6507 0.0499 C.3 1 UNL1111111111 -0.0430 11 O -1.7933 -1.8304 -0.0487 O.3 1 UNL1111111111 -0.3352 12 C -0.4514 -1.6771 -0.0554 C.ar 1 UNL1111111111 0.2986 13 C 0.2310 -2.9040 -0.1006 C.ar 1 UNL1111111111 -0.2763 14 C 1.6118 -2.8549 -0.1127 C.ar 1 UNL1111111111 -0.0551 15 S 2.7801 -4.1677 -0.1450 S.2 1 UNL1111111111 0.3406 16 N 4.1567 -3.0795 -0.1187 N.ar 1 UNL1111111111 -0.4256 17 C 3.7572 -1.8383 -0.0975 C.ar 1 UNL1111111111 0.1633 18 C 2.3087 -1.6248 -0.0874 C.ar 1 UNL1111111111 -0.1961 19 C 1.6077 -0.4217 -0.0383 C.ar 1 UNL1111111111 -0.0175 20 C 0.2203 -0.4423 -0.0230 C.ar 1 UNL1111111111 -0.3203 21 C 4.7021 -0.7160 -0.0741 C.ar 1 UNL1111111111 -0.0201 22 C 5.6134 -0.5971 0.9776 C.ar 1 UNL1111111111 -0.1069 23 C 6.4870 0.4882 1.0182 C.ar 1 UNL1111111111 -0.1555 24 C 6.4346 1.4257 -0.0060 C.ar 1 UNL1111111111 -0.0071 25 C 5.5474 1.3148 -1.0705 C.ar 1 UNL1111111111 -0.1542 26 C 4.6733 0.2305 -1.1019 C.ar 1 UNL1111111111 -0.1303 27 BR 7.6235 2.9070 0.0453 Br 1 UNL1111111111 -0.0621 28 C -10.1832 1.4584 1.6871 C.3 1 UNL1111111111 -0.2771 29 H -13.4857 3.4258 -1.1872 H 1 UNL1111111111 0.1485 30 H -13.6775 1.6436 -1.1277 H 1 UNL1111111111 0.1445 31 H -11.0395 3.2153 -0.6440 H 1 UNL1111111111 0.1603 32 H -10.7289 0.6466 -1.5599 H 1 UNL1111111111 0.1507 33 H -11.7398 0.2694 -0.1355 H 1 UNL1111111111 0.1254 34 H -9.1551 -0.7786 0.8861 H 1 UNL1111111111 0.1168 35 H -8.9896 -0.4119 -0.8482 H 1 UNL1111111111 0.1329 36 H -7.2699 1.3755 -0.3016 H 1 UNL1111111111 0.1555 37 H -7.3582 0.9495 1.4044 H 1 UNL1111111111 0.1400 38 H -6.6359 -1.4150 0.8952 H 1 UNL1111111111 0.1380 39 H -6.6240 -1.0593 -0.8356 H 1 UNL1111111111 0.1393 40 H -4.8701 0.7322 -0.4614 H 1 UNL1111111111 0.1402 41 H -4.8755 0.3789 1.2716 H 1 UNL1111111111 0.1396 42 H -4.1261 -1.9868 0.8340 H 1 UNL1111111111 0.1573 43 H -4.2260 -1.7320 -0.9070 H 1 UNL1111111111 0.1551 44 H -2.4068 -0.0018 -0.8210 H 1 UNL1111111111 0.1302 45 H -2.3594 -0.1218 0.9876 H 1 UNL1111111111 0.1312 46 H -0.3298 -3.8350 -0.1211 H 1 UNL1111111111 0.1844 47 H 2.1491 0.5259 -0.0082 H 1 UNL1111111111 0.1624 48 H -0.3305 0.4917 0.0151 H 1 UNL1111111111 0.1701 49 H 5.6424 -1.3576 1.7602 H 1 UNL1111111111 0.1730 50 H 7.1951 0.5816 1.8418 H 1 UNL1111111111 0.1716 51 H 5.5262 2.0512 -1.8738 H 1 UNL1111111111 0.1709 52 H 3.9751 0.1142 -1.9314 H 1 UNL1111111111 0.1667 53 H -10.8187 2.3591 1.7359 H 1 UNL1111111111 0.1495 54 H -10.7190 0.6324 2.1779 H 1 UNL1111111111 0.1187 55 H -9.2676 1.6734 2.2618 H 1 UNL1111111111 0.1448 @BOND 1 1 2 2 2 1 29 1 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 1 7 3 32 1 8 3 33 1 9 4 5 1 10 4 28 1 11 5 6 1 12 5 34 1 13 5 35 1 14 6 7 1 15 6 36 1 16 6 37 1 17 7 8 1 18 7 38 1 19 7 39 1 20 8 9 1 21 8 40 1 22 8 41 1 23 9 10 1 24 9 42 1 25 9 43 1 26 10 11 1 27 10 44 1 28 10 45 1 29 11 12 1 30 12 13 ar 31 12 20 ar 32 13 14 ar 33 13 46 1 34 14 15 ar 35 14 18 ar 36 15 16 ar 37 16 17 ar 38 17 18 ar 39 17 21 1 40 18 19 ar 41 19 20 ar 42 19 47 1 43 20 48 1 44 21 22 ar 45 21 26 ar 46 22 23 ar 47 22 49 1 48 23 24 ar 49 23 50 1 50 24 25 ar 51 24 27 1 52 25 26 ar 53 25 51 1 54 26 52 1 55 28 53 1 56 28 54 1 57 28 55 1