@MOLECULE n,n'-(3s,4s)-3,4-pyrrolidinediylbis[n-(4-iodobenzyl)benzenesulfonamide] 70 74 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.9783 6.3104 1.0159 C.ar 1 UNL1111111 -0.1924 2 C 2.4988 5.3050 0.2064 C.ar 1 UNL1111111 -0.0724 3 C 1.6378 4.4037 -0.4218 C.ar 1 UNL1111111 -0.3982 4 C 0.2598 4.5087 -0.2458 C.ar 1 UNL1111111 -0.0245 5 C -0.2586 5.5132 0.5735 C.ar 1 UNL1111111 -0.1764 6 C 0.5983 6.4118 1.2019 C.ar 1 UNL1111111 -0.1047 7 S 2.3005 3.1321 -1.4242 S.O2 1 UNL1111111 2.3552 8 N 1.9272 1.6895 -0.5083 N.3 1 UNL1111111 -0.7866 9 C 2.6926 1.4409 0.7192 C.3 1 UNL1111111 -0.0804 10 C 3.8131 0.4391 0.6041 C.ar 1 UNL1111111 -0.0369 11 C 4.9695 0.7400 -0.1176 C.ar 1 UNL1111111 -0.1403 12 C 5.9884 -0.2022 -0.2349 C.ar 1 UNL1111111 -0.1608 13 C 5.8436 -1.4392 0.3877 C.ar 1 UNL1111111 -0.0610 14 I 7.3715 -2.8869 0.1874 I 1 UNL1111111 -0.0132 15 C 4.7136 -1.7441 1.1398 C.ar 1 UNL1111111 -0.1756 16 C 3.6992 -0.7943 1.2472 C.ar 1 UNL1111111 -0.1753 17 C 1.3411 0.5726 -1.2380 C.3 1 UNL1111111 0.0356 18 C 0.5176 -0.3831 -0.3049 C.3 1 UNL1111111 0.0243 19 N -0.8999 -0.0495 -0.1626 N.3 1 UNL1111111 -0.7481 20 S -1.2937 1.0817 1.1266 S.O2 1 UNL1111111 2.3572 21 O -1.6363 2.3519 0.5206 O.2 1 UNL1111111 -0.9355 22 C -2.7469 0.4061 1.8366 C.ar 1 UNL1111111 -0.3845 23 C -2.7329 -0.8801 2.3736 C.ar 1 UNL1111111 -0.0554 24 C -3.8969 -1.4144 2.9238 C.ar 1 UNL1111111 -0.1835 25 C -5.0688 -0.6603 2.9432 C.ar 1 UNL1111111 -0.0928 26 C -5.0772 0.6314 2.4196 C.ar 1 UNL1111111 -0.1823 27 C -3.9158 1.1654 1.8645 C.ar 1 UNL1111111 -0.0690 28 O -0.2136 0.9785 2.0842 O.2 1 UNL1111111 -0.9094 29 C -1.6344 0.1688 -1.4269 C.3 1 UNL1111111 -0.0938 30 C -3.0545 -0.3086 -1.2629 C.ar 1 UNL1111111 -0.0280 31 C -4.1137 0.5847 -1.4229 C.ar 1 UNL1111111 -0.1473 32 C -5.4257 0.1581 -1.2254 C.ar 1 UNL1111111 -0.1606 33 C -5.6575 -1.1660 -0.8653 C.ar 1 UNL1111111 -0.0646 34 I -7.6343 -1.7968 -0.4679 I 1 UNL1111111 -0.0223 35 C -4.6147 -2.0795 -0.7377 C.ar 1 UNL1111111 -0.1634 36 C -3.3079 -1.6431 -0.9415 C.ar 1 UNL1111111 -0.1238 37 C 0.7292 -1.7891 -0.9426 C.3 1 UNL1111111 -0.1403 38 N 2.0681 -1.7728 -1.5758 N.3 1 UNL1111111 -0.5247 39 C 2.3198 -0.3740 -2.0030 C.3 1 UNL1111111 -0.1770 40 O 1.5400 3.0109 -2.6488 O.2 1 UNL1111111 -0.9093 41 O 3.7388 3.2810 -1.4515 O.2 1 UNL1111111 -0.9257 42 H 2.6455 7.0150 1.5069 H 1 UNL1111111 0.1525 43 H 3.5850 5.2338 0.0715 H 1 UNL1111111 0.1751 44 H -0.4396 3.8086 -0.7250 H 1 UNL1111111 0.1925 45 H -1.3348 5.5762 0.7256 H 1 UNL1111111 0.1582 46 H 0.1939 7.1933 1.8427 H 1 UNL1111111 0.1422 47 H 3.1064 2.4056 1.1070 H 1 UNL1111111 0.1557 48 H 1.9611 1.1252 1.5172 H 1 UNL1111111 0.1893 49 H 5.0771 1.7203 -0.6039 H 1 UNL1111111 0.2076 50 H 6.8788 0.0500 -0.8126 H 1 UNL1111111 0.1700 51 H 4.6028 -2.7015 1.6489 H 1 UNL1111111 0.1675 52 H 2.8170 -1.0193 1.8478 H 1 UNL1111111 0.1608 53 H 0.6416 1.0156 -2.0061 H 1 UNL1111111 0.1729 54 H 0.9811 -0.4052 0.7203 H 1 UNL1111111 0.1740 55 H -1.8206 -1.4840 2.3694 H 1 UNL1111111 0.1648 56 H -3.8906 -2.4211 3.3367 H 1 UNL1111111 0.1557 57 H -5.9804 -1.0810 3.3673 H 1 UNL1111111 0.1513 58 H -5.9919 1.2208 2.4390 H 1 UNL1111111 0.1566 59 H -3.9384 2.1801 1.4491 H 1 UNL1111111 0.1751 60 H -1.6045 1.2400 -1.7537 H 1 UNL1111111 0.1635 61 H -1.1512 -0.4071 -2.2561 H 1 UNL1111111 0.1641 62 H -3.9192 1.6266 -1.6862 H 1 UNL1111111 0.1711 63 H -6.2412 0.8706 -1.3481 H 1 UNL1111111 0.1653 64 H -4.7938 -3.1221 -0.4768 H 1 UNL1111111 0.1638 65 H -2.4762 -2.3408 -0.8304 H 1 UNL1111111 0.1688 66 H 0.6434 -2.5973 -0.1968 H 1 UNL1111111 0.1360 67 H -0.0218 -2.0024 -1.7316 H 1 UNL1111111 0.1511 68 H 2.7859 -2.0870 -0.9235 H 1 UNL1111111 0.2525 69 H 2.1244 -0.3223 -3.0964 H 1 UNL1111111 0.1580 70 H 3.3787 -0.0929 -1.8666 H 1 UNL1111111 0.1514 @BOND 1 69 39 1 2 40 7 2 3 61 29 1 4 53 17 1 5 39 70 1 6 39 38 1 7 39 17 1 8 60 29 1 9 67 37 1 10 62 31 1 11 38 37 1 12 38 68 1 13 41 7 2 14 29 30 1 15 29 19 1 16 7 8 1 17 7 3 1 18 31 30 ar 19 31 32 ar 20 63 32 1 21 30 36 ar 22 17 8 1 23 17 18 1 24 32 33 ar 25 37 18 1 26 37 66 1 27 36 65 1 28 36 35 ar 29 33 35 ar 30 33 34 1 31 50 12 1 32 35 64 1 33 44 4 1 34 49 11 1 35 8 9 1 36 3 4 ar 37 3 2 ar 38 18 19 1 39 18 54 1 40 4 5 ar 41 12 11 ar 42 12 13 ar 43 19 20 1 44 11 10 ar 45 43 2 1 46 14 13 1 47 2 1 ar 48 13 15 ar 49 21 20 2 50 5 45 1 51 5 6 ar 52 10 9 1 53 10 16 ar 54 9 47 1 55 9 48 1 56 1 6 ar 57 1 42 1 58 20 22 1 59 20 28 2 60 15 16 ar 61 15 51 1 62 6 46 1 63 16 52 1 64 59 27 1 65 22 27 ar 66 22 23 ar 67 27 26 ar 68 55 23 1 69 23 24 ar 70 26 58 1 71 26 25 ar 72 24 25 ar 73 24 56 1 74 25 57 1