@MOLECULE 3beta-(4-iodophenyl)tropan-2beta-carboxylic acid isopropyl ester 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 I -4.4230 0.1259 0.0721 I 1 UNL111111 -0.0345 2 O 2.0209 -2.1657 -0.5977 O.3 1 UNL111111 -0.4756 3 O 1.8652 -1.0436 1.3389 O.2 1 UNL111111 -0.4960 4 N 4.4237 0.5692 0.6948 N.3 1 UNL111111 -0.4108 5 C 4.0710 0.2277 -0.7083 C.3 1 UNL111111 0.0525 6 C 4.0449 2.0092 0.7658 C.3 1 UNL111111 0.0580 7 C 2.5232 0.0890 -0.7486 C.3 1 UNL111111 -0.2078 8 C 1.8325 1.4133 -0.3306 C.3 1 UNL111111 -0.0945 9 C 2.5049 2.0167 0.9162 C.3 1 UNL111111 -0.2928 10 C 4.5227 1.4447 -1.5725 C.3 1 UNL111111 -0.3090 11 C 4.4978 2.6356 -0.5898 C.3 1 UNL111111 -0.3171 12 C 0.3543 1.1749 -0.1769 C.ar 1 UNL111111 -0.0188 13 C 5.8365 0.3130 1.0170 C.3 1 UNL111111 -0.2752 14 C 2.1176 -1.0453 0.1645 C.2 1 UNL111111 0.6249 15 C -0.4547 1.2884 -1.3119 C.ar 1 UNL111111 -0.1584 16 C -0.2219 0.7976 1.0367 C.ar 1 UNL111111 -0.1251 17 C 1.5914 -3.3803 0.0381 C.3 1 UNL111111 0.1912 18 C -1.8165 1.0034 -1.2456 C.ar 1 UNL111111 -0.1560 19 C -1.5830 0.5109 1.1180 C.ar 1 UNL111111 -0.1533 20 C -2.3635 0.6071 -0.0294 C.ar 1 UNL111111 -0.0627 21 C 0.7950 -4.0938 -1.0513 C.3 1 UNL111111 -0.4771 22 C 2.8452 -4.1396 0.4574 C.3 1 UNL111111 -0.4885 23 H 4.5474 -0.7203 -1.0312 H 1 UNL111111 0.1418 24 H 4.5187 2.5091 1.6335 H 1 UNL111111 0.1304 25 H 2.2157 -0.1634 -1.7956 H 1 UNL111111 0.1705 26 H 1.9824 2.1435 -1.1725 H 1 UNL111111 0.1502 27 H 2.1349 3.0375 1.0987 H 1 UNL111111 0.1390 28 H 2.2512 1.4108 1.8147 H 1 UNL111111 0.1794 29 H 3.8683 1.6033 -2.4395 H 1 UNL111111 0.1435 30 H 5.5328 1.2774 -1.9752 H 1 UNL111111 0.1374 31 H 5.4909 3.0963 -0.4928 H 1 UNL111111 0.1335 32 H 3.8176 3.4333 -0.9159 H 1 UNL111111 0.1440 33 H 6.0223 -0.7730 0.9546 H 1 UNL111111 0.1479 34 H 6.0200 0.6119 2.0633 H 1 UNL111111 0.1486 35 H 6.5599 0.8318 0.3719 H 1 UNL111111 0.1198 36 H -0.0205 1.5929 -2.2632 H 1 UNL111111 0.1550 37 H 0.3995 0.6945 1.9323 H 1 UNL111111 0.1839 38 H 0.9511 -3.1307 0.9152 H 1 UNL111111 0.1400 39 H -2.4226 1.0917 -2.1463 H 1 UNL111111 0.1613 40 H -2.0040 0.2075 2.0774 H 1 UNL111111 0.1661 41 H 0.4341 -5.0667 -0.7054 H 1 UNL111111 0.1506 42 H -0.0740 -3.4964 -1.3577 H 1 UNL111111 0.1576 43 H 1.4033 -4.2546 -1.9498 H 1 UNL111111 0.1579 44 H 2.5956 -5.1082 0.9008 H 1 UNL111111 0.1494 45 H 3.4143 -3.5657 1.2016 H 1 UNL111111 0.1639 46 H 3.5093 -4.3163 -0.3961 H 1 UNL111111 0.1550 @BOND 1 29 10 1 2 36 15 1 3 39 18 1 4 30 10 1 5 43 21 1 6 25 7 1 7 10 5 1 8 10 11 1 9 42 21 1 10 15 18 ar 11 15 12 ar 12 18 20 ar 13 26 8 1 14 21 41 1 15 21 17 1 16 23 5 1 17 32 11 1 18 7 5 1 19 7 8 1 20 7 14 1 21 5 4 1 22 2 17 1 23 2 14 1 24 11 31 1 25 11 6 1 26 46 22 1 27 8 12 1 28 8 9 1 29 12 16 ar 30 20 1 1 31 20 19 ar 32 17 22 1 33 17 38 1 34 14 3 2 35 35 13 1 36 22 44 1 37 22 45 1 38 4 6 1 39 4 13 1 40 6 9 1 41 6 24 1 42 9 27 1 43 9 28 1 44 33 13 1 45 13 34 1 46 16 19 ar 47 16 37 1 48 19 40 1