@MOLECULE n-{2-[4-hydroxy-3-(~125~i)iodophenyl]ethyl}-5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanamide 50 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 7.1489 -0.7380 0.3000 C.3 1 UNL1 -0.2069 2 C 8.3248 -0.4388 -0.6466 C.3 1 UNL1 0.0362 3 C 9.5771 0.0871 0.1840 C.3 1 UNL1 0.0737 4 I -6.9403 1.5834 0.2657 I 1 UNL1 0.0016 5 C -4.4772 -2.5966 -0.4967 C.ar 1 UNL1 -0.0951 6 C -5.6911 -2.4198 -1.1364 C.ar 1 UNL1 -0.2197 7 C -4.6902 -0.4204 0.5388 C.ar 1 UNL1 -0.1119 8 C 5.7711 -0.5471 -0.3208 C.3 1 UNL1 -0.2774 9 C 4.6712 -1.1943 0.5337 C.3 1 UNL1 -0.2690 10 C 3.3102 -1.0397 -0.1529 C.3 1 UNL1 -0.2487 11 C 2.1967 -1.6262 0.7226 C.3 1 UNL1 -0.3651 12 C -1.5501 -1.1519 0.1157 C.3 1 UNL1 -0.0503 13 C -2.6425 -1.7782 1.0070 C.3 1 UNL1 -0.3048 14 H 10.5647 1.9979 -0.0881 H 1 UNL1 0.3355 15 H 7.1562 0.7881 -1.9711 H 1 UNL1 0.3237 16 H -0.1859 -1.1445 1.7443 H 1 UNL1 0.3063 17 H -8.0984 -0.3802 -1.5343 H 1 UNL1 0.3311 18 C -3.9698 -1.5954 0.3425 C.ar 1 UNL1 -0.0521 19 C -6.4128 -1.2288 -0.9377 C.ar 1 UNL1 0.2771 20 C -5.9176 -0.2292 -0.0991 C.ar 1 UNL1 -0.2130 21 O 8.9008 2.7772 -2.0057 O.2 1 UNL1 -0.5114 22 O 0.7849 -1.6580 -1.2239 O.2 1 UNL1 -0.5344 23 C 9.2147 0.2756 1.6597 C.3 1 UNL1 -0.3785 24 O -7.5742 -1.2103 -1.6344 O.3 1 UNL1 -0.4569 25 C 0.8828 -1.5270 -0.0211 C.2 1 UNL1 0.5880 26 C 8.9463 1.7223 -1.4206 C.2 1 UNL1 0.7092 27 N -0.2362 -1.2898 0.7540 N.am 1 UNL1 -0.6219 28 N 9.9086 1.3527 -0.4775 N.am 1 UNL1 -0.6377 29 N 8.0949 0.6177 -1.6472 N.am 1 UNL1 -0.6031 30 S 7.3896 0.3628 1.7659 S.3 1 UNL1 -0.0195 31 H 8.6034 -1.3681 -1.2074 H 1 UNL1 0.1596 32 H 10.4365 -0.6191 0.0741 H 1 UNL1 0.1526 33 H 9.5914 -0.5565 2.2793 H 1 UNL1 0.1661 34 H 9.6467 1.1988 2.0857 H 1 UNL1 0.1781 35 H 7.2451 -1.7928 0.6559 H 1 UNL1 0.1621 36 H 5.5359 0.5266 -0.4740 H 1 UNL1 0.1579 37 H 5.7567 -1.0053 -1.3346 H 1 UNL1 0.1552 38 H 4.8941 -2.2658 0.6981 H 1 UNL1 0.1383 39 H 4.6380 -0.7340 1.5396 H 1 UNL1 0.1473 40 H 3.1015 0.0269 -0.3664 H 1 UNL1 0.1497 41 H 3.3107 -1.5427 -1.1434 H 1 UNL1 0.1648 42 H 2.4009 -2.6955 0.9405 H 1 UNL1 0.1692 43 H 2.1679 -1.1125 1.7010 H 1 UNL1 0.1552 44 H -1.5349 -1.6485 -0.8867 H 1 UNL1 0.1758 45 H -1.7663 -0.0759 -0.0700 H 1 UNL1 0.1397 46 H -2.4227 -2.8521 1.1783 H 1 UNL1 0.1612 47 H -2.6353 -1.3161 2.0141 H 1 UNL1 0.1493 48 H -3.9094 -3.5159 -0.6493 H 1 UNL1 0.1642 49 H -6.1056 -3.1820 -1.7962 H 1 UNL1 0.1834 50 H -4.2760 0.3463 1.1972 H 1 UNL1 0.1652 @BOND 1 21 26 2 2 15 29 1 3 49 6 1 4 29 26 am 5 29 2 1 6 24 17 1 7 24 19 1 8 26 28 am 9 37 8 1 10 22 25 2 11 31 2 1 12 41 10 1 13 6 19 ar 14 6 5 ar 15 19 20 ar 16 44 12 1 17 48 5 1 18 2 3 1 19 2 1 1 20 5 18 ar 21 28 14 1 22 28 3 1 23 36 8 1 24 40 10 1 25 8 1 1 26 8 9 1 27 10 9 1 28 10 11 1 29 20 4 1 30 20 7 ar 31 45 12 1 32 25 11 1 33 25 27 am 34 32 3 1 35 12 27 1 36 12 13 1 37 3 23 1 38 1 35 1 39 1 30 1 40 18 7 ar 41 18 13 1 42 9 38 1 43 9 39 1 44 7 50 1 45 11 42 1 46 11 43 1 47 27 16 1 48 13 46 1 49 13 47 1 50 23 30 1 51 23 34 1 52 23 33 1