@MOLECULE n-{3-acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}-3-iodobenzamide 53 54 0 0 0 SMALL USER_CHARGES @ATOM 1 I -6.6144 0.4354 0.5251 I 1 UNL111111 0.0086 2 O 4.8521 1.6539 0.5353 O.3 1 UNL111111 -0.3127 3 O 7.5095 1.9322 0.5360 O.3 1 UNL111111 -0.5552 4 O 5.1945 1.9369 -1.9808 O.2 1 UNL111111 -0.4455 5 O -0.9254 -0.9042 1.2650 O.2 1 UNL111111 -0.4799 6 N 6.4300 -1.5226 1.1419 N.3 1 UNL111111 -0.5800 7 N -0.3338 0.1497 -0.6720 N.am 1 UNL111111 -0.5624 8 C 6.9318 0.8674 1.2469 C.3 1 UNL111111 0.1412 9 C 6.8760 -0.3761 0.3257 C.3 1 UNL111111 -0.1716 10 C 5.8088 -2.6039 0.3307 C.3 1 UNL111111 0.1086 11 C 5.5239 1.2570 1.7358 C.3 1 UNL111111 -0.1073 12 C 6.0435 -3.9581 1.0202 C.3 1 UNL111111 -0.4797 13 C 4.3012 -2.3216 0.2277 C.3 1 UNL111111 -0.4617 14 C 3.5966 1.2044 0.3338 C.ar 1 UNL111111 0.2772 15 C 3.2457 1.0169 -1.0131 C.ar 1 UNL111111 -0.2364 16 C 2.6662 1.0046 1.3633 C.ar 1 UNL111111 -0.2619 17 C 0.9935 0.4828 -0.2971 C.ar 1 UNL111111 0.1261 18 C 1.9314 0.6658 -1.3188 C.ar 1 UNL111111 -0.1471 19 C 1.3665 0.6477 1.0489 C.ar 1 UNL111111 -0.0921 20 C 4.2683 1.1690 -2.0726 C.2 1 UNL111111 0.5085 21 C -1.2140 -0.5442 0.1477 C.2 1 UNL111111 0.5785 22 C 4.1238 0.2956 -3.2891 C.3 1 UNL111111 -0.5468 23 C -2.5541 -0.7834 -0.4635 C.ar 1 UNL111111 -0.1254 24 C -3.6631 -0.2031 0.1511 C.ar 1 UNL111111 -0.1096 25 C -2.6944 -1.5960 -1.5857 C.ar 1 UNL111111 -0.1231 26 C -4.9228 -0.4420 -0.3897 C.ar 1 UNL111111 -0.0734 27 C -3.9659 -1.8280 -2.1069 C.ar 1 UNL111111 -0.1402 28 C -5.0873 -1.2482 -1.5135 C.ar 1 UNL111111 -0.1315 29 H 7.6243 0.7187 2.1043 H 1 UNL111111 0.1445 30 H 7.8679 -0.5281 -0.1486 H 1 UNL111111 0.1309 31 H 6.1571 -0.1861 -0.5011 H 1 UNL111111 0.1550 32 H 6.2463 -2.6411 -0.7004 H 1 UNL111111 0.1093 33 H 7.1932 -1.8780 1.7131 H 1 UNL111111 0.2590 34 H 5.5380 2.1536 2.3775 H 1 UNL111111 0.1455 35 H 5.0395 0.4063 2.2460 H 1 UNL111111 0.1605 36 H 5.6733 -3.9445 2.0532 H 1 UNL111111 0.1591 37 H 7.1039 -4.2254 1.0459 H 1 UNL111111 0.1413 38 H 5.5134 -4.7604 0.4965 H 1 UNL111111 0.1512 39 H 3.8454 -2.2616 1.2242 H 1 UNL111111 0.1620 40 H 4.1071 -1.3619 -0.2638 H 1 UNL111111 0.1490 41 H 3.7845 -3.1028 -0.3343 H 1 UNL111111 0.1387 42 H 6.9139 2.2160 -0.2007 H 1 UNL111111 0.3471 43 H 2.9583 1.1456 2.4019 H 1 UNL111111 0.1747 44 H 1.6375 0.5320 -2.3593 H 1 UNL111111 0.1580 45 H 0.6341 0.4996 1.8486 H 1 UNL111111 0.1919 46 H -0.6239 0.4161 -1.6053 H 1 UNL111111 0.3161 47 H 3.3760 0.7070 -3.9798 H 1 UNL111111 0.1737 48 H 3.8264 -0.7283 -3.0333 H 1 UNL111111 0.1700 49 H 5.0724 0.2403 -3.8458 H 1 UNL111111 0.1824 50 H -3.5200 0.4117 1.0441 H 1 UNL111111 0.1815 51 H -1.8215 -2.0603 -2.0447 H 1 UNL111111 0.1640 52 H -4.0871 -2.4686 -2.9807 H 1 UNL111111 0.1625 53 H -6.0731 -1.4408 -1.9392 H 1 UNL111111 0.1671 @BOND 1 47 22 1 2 49 22 1 3 22 48 1 4 22 20 1 5 52 27 1 6 44 18 1 7 27 25 ar 8 27 28 ar 9 20 4 2 10 20 15 1 11 51 25 1 12 53 28 1 13 46 7 1 14 25 23 ar 15 28 26 ar 16 18 15 ar 17 18 17 ar 18 15 14 ar 19 32 10 1 20 7 17 1 21 7 21 am 22 31 9 1 23 23 21 1 24 23 24 ar 25 26 24 ar 26 26 1 1 27 41 13 1 28 17 19 ar 29 40 13 1 30 42 3 1 31 30 9 1 32 21 5 2 33 24 50 1 34 13 10 1 35 13 39 1 36 9 6 1 37 9 8 1 38 10 12 1 39 10 6 1 40 14 2 1 41 14 16 ar 42 38 12 1 43 2 11 1 44 3 8 1 45 12 37 1 46 12 36 1 47 19 16 ar 48 19 45 1 49 6 33 1 50 8 11 1 51 8 29 1 52 16 43 1 53 11 35 1 54 11 34 1