@MOLECULE 2-(4-azido-3-iodophenyl)ethyl (1r,2s,3s,5s)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate 55 58 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I -1.8768 -2.4379 -0.4403 I 1 UNL1 0.0230 2 CL -2.8226 3.0132 -1.2703 Cl 1 UNL1 -0.1229 3 O 1.9827 0.0246 2.2457 O.3 1 UNL1 -0.4610 4 O 2.7031 1.8601 1.1841 O.2 1 UNL1 -0.4913 5 N 5.0356 0.1485 0.0947 N.3 1 UNL1 -0.4164 6 N -3.7669 0.0608 -0.1237 N.2 1 UNL1 -0.4260 7 N -4.7219 0.8592 -0.2396 N.2 1 UNL1 0.4434 8 N -5.6571 1.4317 -0.5275 N.2 1 UNL1 -0.1626 9 C 4.0634 -0.9721 0.2035 C.3 1 UNL1 0.0504 10 C 5.0509 0.4019 -1.3751 C.3 1 UNL1 0.0561 11 C 2.6563 -0.3252 0.0462 C.3 1 UNL1 -0.2048 12 C 2.5144 0.3450 -1.3469 C.3 1 UNL1 -0.0918 13 C 3.7556 1.1962 -1.6705 C.3 1 UNL1 -0.2931 14 C 4.3652 -1.9221 -0.9938 C.3 1 UNL1 -0.3099 15 C 5.0289 -1.0066 -2.0460 C.3 1 UNL1 -0.3166 16 C 1.2142 1.0986 -1.4235 C.ar 1 UNL1 -0.0346 17 C 6.3599 -0.1728 0.6506 C.3 1 UNL1 -0.2758 18 C 2.4867 0.6800 1.1585 C.2 1 UNL1 0.6283 19 C 1.0772 2.4055 -0.9515 C.ar 1 UNL1 -0.1191 20 C 0.1013 0.4306 -1.9472 C.ar 1 UNL1 -0.1435 21 C -0.1750 3.0161 -0.9161 C.ar 1 UNL1 -0.1691 22 C -1.1547 1.0314 -1.9361 C.ar 1 UNL1 -0.1677 23 C 1.6025 0.8281 3.3624 C.3 1 UNL1 0.0013 24 C -1.2648 2.3014 -1.3892 C.ar 1 UNL1 0.0223 25 C 0.2905 0.2228 3.8738 C.3 1 UNL1 -0.3056 26 C -0.7550 0.2498 2.8035 C.ar 1 UNL1 0.0026 27 C -0.8164 -0.8034 1.8854 C.ar 1 UNL1 -0.1305 28 C -1.6660 1.3020 2.7132 C.ar 1 UNL1 -0.1234 29 C -1.8145 -0.8268 0.9220 C.ar 1 UNL1 -0.1015 30 C -2.6681 1.2863 1.7484 C.ar 1 UNL1 -0.2297 31 C -2.7641 0.2070 0.8598 C.ar 1 UNL1 0.1640 32 H 4.1386 -1.4879 1.1825 H 1 UNL1 0.1417 33 H 5.9400 0.9918 -1.6726 H 1 UNL1 0.1312 34 H 1.8765 -1.1211 0.1467 H 1 UNL1 0.1715 35 H 2.4779 -0.4861 -2.1043 H 1 UNL1 0.1522 36 H 3.7641 2.1129 -1.0407 H 1 UNL1 0.1786 37 H 3.7332 1.5288 -2.7202 H 1 UNL1 0.1408 38 H 5.0423 -2.7312 -0.6827 H 1 UNL1 0.1370 39 H 3.4578 -2.4096 -1.3749 H 1 UNL1 0.1466 40 H 6.0490 -1.3409 -2.2820 H 1 UNL1 0.1338 41 H 4.4802 -0.9952 -2.9971 H 1 UNL1 0.1452 42 H 6.8602 -1.0344 0.1854 H 1 UNL1 0.1209 43 H 7.0099 0.7129 0.5430 H 1 UNL1 0.1498 44 H 6.2563 -0.3668 1.7318 H 1 UNL1 0.1467 45 H 1.9493 2.9552 -0.5841 H 1 UNL1 0.1851 46 H 0.2101 -0.5711 -2.3620 H 1 UNL1 0.1604 47 H -0.2849 4.0229 -0.5156 H 1 UNL1 0.1724 48 H -2.0241 0.5054 -2.3324 H 1 UNL1 0.1791 49 H 1.4803 1.8884 3.0693 H 1 UNL1 0.1526 50 H 2.4234 0.7391 4.0939 H 1 UNL1 0.1299 51 H -0.0424 0.7724 4.7773 H 1 UNL1 0.1555 52 H 0.4689 -0.8207 4.2121 H 1 UNL1 0.1625 53 H -0.0632 -1.5935 1.9461 H 1 UNL1 0.1778 54 H -1.5986 2.1439 3.4031 H 1 UNL1 0.1641 55 H -3.3710 2.1153 1.6916 H 1 UNL1 0.1700 @BOND 1 41 15 1 2 37 13 1 3 46 20 1 4 48 22 1 5 40 15 1 6 35 12 1 7 15 10 1 8 15 14 1 9 20 22 ar 10 20 16 ar 11 22 24 ar 12 33 10 1 13 13 10 1 14 13 12 1 15 13 36 1 16 16 12 1 17 16 19 ar 18 24 2 1 19 24 21 ar 20 10 5 1 21 39 14 1 22 12 11 1 23 14 38 1 24 14 9 1 25 19 21 ar 26 19 45 1 27 21 47 1 28 8 7 2 29 1 29 1 30 7 6 2 31 6 31 1 32 11 34 1 33 11 9 1 34 11 18 1 35 5 9 1 36 5 17 1 37 42 17 1 38 9 32 1 39 43 17 1 40 17 44 1 41 31 29 ar 42 31 30 ar 43 29 27 ar 44 18 4 2 45 18 3 1 46 55 30 1 47 30 28 ar 48 27 53 1 49 27 26 ar 50 3 23 1 51 28 26 ar 52 28 54 1 53 26 25 1 54 49 23 1 55 23 25 1 56 23 50 1 57 25 52 1 58 25 51 1