@MOLECULE 4-azido-n-[2-(n'-cyano-n''-{3-[3-(1-piperidinylmethyl)phenoxy]propyl}carbamimidamido)ethyl]-3-iodobenzamide 70 72 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I 3.7607 1.4825 -0.5420 I 1 UNL1 0.0436 2 O -3.0036 -2.3412 1.4467 O.3 1 UNL1 -0.3603 3 O -1.1410 0.2962 -2.8482 O.2 1 UNL1 -0.5387 4 N 2.6606 -2.4675 -0.5254 N.3 1 UNL1 -0.4149 5 N -5.6998 -1.2241 -0.1192 N.pl3 1 UNL1 -0.5275 6 N -5.4549 0.8217 -1.2762 N.pl3 1 UNL1 -0.5485 7 N -2.7778 1.6183 -2.0246 N.am 1 UNL1 -0.5623 8 N -6.2841 0.8679 0.9422 N.pl3 1 UNL1 -0.5376 9 N 2.1614 2.9606 1.9360 N.2 1 UNL1 -0.4461 10 N -5.7225 3.3188 0.9718 N.1 1 UNL1 -0.2700 11 N 2.7022 2.3245 2.8597 N.2 1 UNL1 0.4419 12 N 3.2921 1.9834 3.7689 N.2 1 UNL1 -0.1943 13 C 2.6401 -3.7518 0.2203 C.3 1 UNL1 -0.1122 14 C 3.5851 -2.5532 -1.6828 C.3 1 UNL1 -0.1048 15 C 4.0449 -4.0350 0.7837 C.3 1 UNL1 -0.2728 16 C 5.0126 -2.7703 -1.1472 C.3 1 UNL1 -0.2708 17 C 5.0837 -4.0736 -0.3429 C.3 1 UNL1 -0.2656 18 C 1.2956 -2.0941 -0.9734 C.3 1 UNL1 -0.1433 19 C 0.4214 -1.7972 0.2178 C.ar 1 UNL1 0.0880 20 C -0.9137 -2.2060 0.1907 C.ar 1 UNL1 -0.3325 21 C 0.9295 -1.1190 1.3250 C.ar 1 UNL1 -0.2400 22 C -1.7117 -1.9445 1.3034 C.ar 1 UNL1 0.2707 23 C 0.1049 -0.8416 2.4150 C.ar 1 UNL1 -0.0788 24 C -1.2239 -1.2446 2.4175 C.ar 1 UNL1 -0.2687 25 C -3.5674 -3.0850 0.3612 C.3 1 UNL1 -0.0294 26 C -5.0099 -3.3536 0.7899 C.3 1 UNL1 -0.2770 27 C -5.7575 -2.0356 1.0834 C.3 1 UNL1 -0.0713 28 C -4.7413 0.1249 -2.3653 C.3 1 UNL1 -0.1112 29 C -3.7515 1.1320 -3.0024 C.3 1 UNL1 -0.0765 30 C -5.8078 0.0553 -0.1497 C.cat 1 UNL1 0.5210 31 C -1.5101 1.0749 -1.9871 C.2 1 UNL1 0.5840 32 C -0.5873 1.5555 -0.9149 C.ar 1 UNL1 -0.1029 33 C 0.7810 1.3950 -1.1530 C.ar 1 UNL1 -0.0943 34 C -1.0322 2.1105 0.2843 C.ar 1 UNL1 -0.1049 35 C 1.7029 1.7855 -0.1878 C.ar 1 UNL1 -0.0939 36 C -0.1116 2.5271 1.2407 C.ar 1 UNL1 -0.1474 37 C 1.2610 2.3668 1.0087 C.ar 1 UNL1 0.1531 38 C -5.9858 2.1882 0.9708 C.1 1 UNL1 0.2522 39 H 2.2964 -4.6034 -0.4027 H 1 UNL1 0.1089 40 H 1.9176 -3.6517 1.0625 H 1 UNL1 0.1450 41 H 3.5340 -1.5963 -2.2450 H 1 UNL1 0.1359 42 H 3.3154 -3.3627 -2.3925 H 1 UNL1 0.1077 43 H 4.3107 -3.2412 1.5098 H 1 UNL1 0.1525 44 H 4.0368 -4.9866 1.3424 H 1 UNL1 0.1290 45 H 5.7331 -2.7829 -1.9806 H 1 UNL1 0.1264 46 H 5.2918 -1.9154 -0.4993 H 1 UNL1 0.1551 47 H 4.9052 -4.9433 -1.0005 H 1 UNL1 0.1304 48 H 6.0962 -4.2090 0.0780 H 1 UNL1 0.1304 49 H 1.3715 -1.1677 -1.5942 H 1 UNL1 0.1607 50 H 0.8319 -2.8640 -1.6290 H 1 UNL1 0.1277 51 H -1.3041 -2.7124 -0.6843 H 1 UNL1 0.1660 52 H 1.9812 -0.8370 1.3395 H 1 UNL1 0.1740 53 H 0.5089 -0.3149 3.2777 H 1 UNL1 0.1426 54 H -1.8776 -1.0457 3.2591 H 1 UNL1 0.1646 55 H -2.9945 -4.0191 0.2279 H 1 UNL1 0.1275 56 H -3.5252 -2.4712 -0.5584 H 1 UNL1 0.1428 57 H -5.0332 -3.9943 1.6909 H 1 UNL1 0.1503 58 H -5.5272 -3.9082 -0.0188 H 1 UNL1 0.1585 59 H -5.2837 -1.5443 1.9645 H 1 UNL1 0.1374 60 H -6.8177 -2.2566 1.3443 H 1 UNL1 0.1381 61 H -5.4422 -0.2738 -3.1287 H 1 UNL1 0.1373 62 H -4.1798 -0.7538 -1.9649 H 1 UNL1 0.1831 63 H -3.2236 0.6381 -3.8551 H 1 UNL1 0.1780 64 H -4.2984 2.0087 -3.4175 H 1 UNL1 0.1430 65 H -6.1610 1.4808 -1.5984 H 1 UNL1 0.3044 66 H -3.1719 2.1215 -1.2429 H 1 UNL1 0.3192 67 H -6.4434 0.4098 1.8414 H 1 UNL1 0.3347 68 H 1.0976 0.9537 -2.1069 H 1 UNL1 0.1910 69 H -2.0968 2.2186 0.4953 H 1 UNL1 0.1634 70 H -0.4538 2.9859 2.1703 H 1 UNL1 0.1787 @BOND 1 63 29 1 2 64 29 1 3 61 28 1 4 29 28 1 5 29 7 1 6 3 31 2 7 42 14 1 8 28 62 1 9 28 6 1 10 41 14 1 11 68 33 1 12 7 31 am 13 7 66 1 14 31 32 1 15 45 16 1 16 14 16 1 17 14 4 1 18 50 18 1 19 65 6 1 20 49 18 1 21 6 30 1 22 33 32 ar 23 33 35 ar 24 16 46 1 25 16 17 1 26 47 17 1 27 18 4 1 28 18 19 1 29 32 34 ar 30 51 20 1 31 56 25 1 32 1 35 1 33 4 13 1 34 39 13 1 35 17 48 1 36 17 15 1 37 35 37 ar 38 30 5 2 39 30 8 1 40 5 27 1 41 58 26 1 42 20 19 ar 43 20 22 ar 44 19 21 ar 45 13 15 1 46 13 40 1 47 55 25 1 48 34 69 1 49 34 36 ar 50 25 26 1 51 25 2 1 52 15 44 1 53 15 43 1 54 26 27 1 55 26 57 1 56 8 38 1 57 8 67 1 58 38 10 3 59 37 36 ar 60 37 9 1 61 27 60 1 62 27 59 1 63 36 70 1 64 22 2 1 65 22 24 ar 66 21 52 1 67 21 23 ar 68 9 11 2 69 23 24 ar 70 23 53 1 71 24 54 1 72 11 12 2