@MOLECULE 2-(3-{(4s)-1-[(2s)-1-(benzylamino)-2-propanyl]-3-[2-(3-fluorophenyl)ethyl]-2-thioxo-4-imidazolidinyl}propyl)guanidine 68 70 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3579 -1.2304 -2.4886 S.2 1 UNL11 -0.5443 2 F 1.3706 -4.2037 2.6566 F 1 UNL11 -0.1836 3 N 1.8495 -0.4545 -1.0784 N.am 1 UNL11 -0.4452 4 N -0.0260 -0.7093 0.1508 N.am 1 UNL11 -0.4485 5 N -3.5210 0.6089 0.2282 N.3 1 UNL11 -0.5312 6 N 4.9595 3.4613 0.7736 N.pl3 1 UNL11 -0.5746 7 N 6.3012 4.4266 -0.8684 N.pl3 1 UNL11 -0.6254 8 N 4.4592 5.6923 -0.0848 N.pl3 1 UNL11 -0.6725 9 C 2.2637 -0.0391 0.2924 C.3 1 UNL11 0.0471 10 C 0.9608 -0.2085 1.1319 C.3 1 UNL11 -0.1254 11 C 2.7473 1.4164 0.2491 C.3 1 UNL11 -0.2936 12 C -1.4613 -0.7084 0.4577 C.3 1 UNL11 0.1167 13 C 0.5057 -0.8191 -1.1053 C.2 1 UNL11 0.4643 14 C 2.8373 -1.1226 -1.9256 C.3 1 UNL11 -0.0528 15 C 3.3724 1.8126 1.5882 C.3 1 UNL11 -0.2669 16 C -2.0456 0.7131 0.2106 C.3 1 UNL11 -0.1558 17 C -1.7010 -1.1651 1.8980 C.3 1 UNL11 -0.4636 18 C 3.4558 -2.4085 -1.3193 C.3 1 UNL11 -0.3325 19 C 3.7706 3.3046 1.5922 C.3 1 UNL11 -0.0690 20 C 2.4286 -3.2663 -0.6493 C.ar 1 UNL11 0.0538 21 C -4.1464 1.9351 -0.0047 C.3 1 UNL11 -0.1243 22 C 2.4218 -3.3811 0.7431 C.ar 1 UNL11 -0.2721 23 C 1.4558 -3.9221 -1.4082 C.ar 1 UNL11 -0.1880 24 C -5.6439 1.7828 -0.0104 C.ar 1 UNL11 -0.0142 25 C 1.3961 -4.1152 1.3335 C.ar 1 UNL11 0.2068 26 C 0.4409 -4.6457 -0.7852 C.ar 1 UNL11 -0.0757 27 C 5.1788 4.4775 0.0033 C.cat 1 UNL11 0.5103 28 C 0.3921 -4.7467 0.6041 C.ar 1 UNL11 -0.2375 29 C -6.4048 2.3662 -1.0236 C.ar 1 UNL11 -0.1747 30 C -6.2733 1.0728 1.0142 C.ar 1 UNL11 -0.1435 31 C -7.7930 2.2434 -1.0066 C.ar 1 UNL11 -0.1441 32 C -7.6598 0.9499 1.0269 C.ar 1 UNL11 -0.1519 33 C -8.4213 1.5368 0.0169 C.ar 1 UNL11 -0.1547 34 H 3.0718 -0.7018 0.6834 H 1 UNL11 0.1489 35 H 0.6270 0.7447 1.5860 H 1 UNL11 0.1543 36 H 1.0876 -0.9546 1.9441 H 1 UNL11 0.1591 37 H 1.9175 2.0928 -0.0254 H 1 UNL11 0.1489 38 H 3.4973 1.5412 -0.5613 H 1 UNL11 0.1689 39 H -1.9604 -1.4439 -0.2399 H 1 UNL11 0.1780 40 H 2.3666 -1.3597 -2.9125 H 1 UNL11 0.1817 41 H 3.6485 -0.3847 -2.1342 H 1 UNL11 0.1521 42 H 2.6771 1.6186 2.4240 H 1 UNL11 0.1335 43 H 4.2775 1.2001 1.7815 H 1 UNL11 0.1605 44 H -1.7295 1.4036 1.0195 H 1 UNL11 0.1411 45 H -1.6506 1.1231 -0.7449 H 1 UNL11 0.1373 46 H -1.2903 -2.1658 2.0767 H 1 UNL11 0.1564 47 H -2.7856 -1.2053 2.0920 H 1 UNL11 0.1802 48 H -1.2758 -0.4822 2.6387 H 1 UNL11 0.1462 49 H 4.2704 -2.1383 -0.6179 H 1 UNL11 0.1540 50 H 3.9560 -2.9764 -2.1333 H 1 UNL11 0.1664 51 H 2.9056 3.9248 1.2764 H 1 UNL11 0.1093 52 H 4.0236 3.6176 2.6345 H 1 UNL11 0.1417 53 H -3.8470 -0.0617 -0.4718 H 1 UNL11 0.2660 54 H -3.8495 2.6093 0.8341 H 1 UNL11 0.1500 55 H -3.7877 2.4175 -0.9418 H 1 UNL11 0.1272 56 H 3.1920 -2.9121 1.3482 H 1 UNL11 0.1677 57 H 1.4719 -3.8451 -2.4961 H 1 UNL11 0.1741 58 H -0.3304 -5.1230 -1.3919 H 1 UNL11 0.1628 59 H -0.4044 -5.2991 1.0962 H 1 UNL11 0.1742 60 H -5.9213 2.9148 -1.8288 H 1 UNL11 0.1513 61 H -5.6684 0.6108 1.7959 H 1 UNL11 0.1685 62 H -8.3870 2.6988 -1.7962 H 1 UNL11 0.1485 63 H -8.1490 0.3956 1.8249 H 1 UNL11 0.1476 64 H 6.8829 5.2492 -0.8670 H 1 UNL11 0.2823 65 H 6.8524 3.5821 -0.7698 H 1 UNL11 0.2968 66 H 4.5733 6.2348 -0.9243 H 1 UNL11 0.2949 67 H 3.5069 5.6721 0.2321 H 1 UNL11 0.2888 68 H -9.5044 1.4413 0.0269 H 1 UNL11 0.1473 @BOND 1 1 13 2 2 2 25 1 3 3 9 1 4 3 13 1 5 3 14 1 6 4 10 1 7 4 12 1 8 4 13 1 9 5 16 1 10 5 21 1 11 5 53 1 12 6 19 1 13 6 27 2 14 7 27 1 15 7 64 1 16 7 65 1 17 8 27 1 18 8 66 1 19 8 67 1 20 9 10 1 21 9 11 1 22 9 34 1 23 10 35 1 24 10 36 1 25 11 15 1 26 11 37 1 27 11 38 1 28 12 16 1 29 12 17 1 30 12 39 1 31 14 18 1 32 14 40 1 33 14 41 1 34 15 19 1 35 15 42 1 36 15 43 1 37 16 44 1 38 16 45 1 39 17 46 1 40 17 47 1 41 17 48 1 42 18 20 1 43 18 49 1 44 18 50 1 45 19 51 1 46 19 52 1 47 20 22 ar 48 20 23 ar 49 21 24 1 50 21 54 1 51 21 55 1 52 22 25 ar 53 22 56 1 54 23 26 ar 55 23 57 1 56 24 29 ar 57 24 30 ar 58 25 28 ar 59 26 28 ar 60 26 58 1 61 28 59 1 62 29 31 ar 63 29 60 1 64 30 32 ar 65 30 61 1 66 31 33 ar 67 31 62 1 68 32 33 ar 69 32 63 1 70 33 68 1