@MOLECULE (2s,3s)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl 4-azidobutanoate 63 65 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -1.3569 -2.2036 -0.5240 S.3 1 UNL1 0.0300 2 O 1.0390 -0.0689 1.7638 O.3 1 UNL1 -0.3859 3 O -0.1620 1.4710 0.0279 O.2 1 UNL1 -0.5375 4 O 4.9357 -2.4687 -1.7593 O.3 1 UNL1 -0.3259 5 O 0.2319 1.1672 3.4617 O.2 1 UNL1 -0.4986 6 N -2.2272 0.6295 0.3170 N.am 1 UNL1 -0.4829 7 N -3.2578 2.2052 -2.9212 N.3 1 UNL1 -0.3916 8 N 2.9343 3.5769 0.4522 N.2 1 UNL1 -0.4573 9 N 3.0404 2.6944 -0.4126 N.2 1 UNL1 0.4530 10 N 3.3224 2.0494 -1.3068 N.2 1 UNL1 -0.2526 11 C -0.0565 -1.8550 0.7466 C.3 1 UNL1 -0.1561 12 C -0.2736 -0.4925 1.4193 C.3 1 UNL1 0.0225 13 C -0.8527 0.5896 0.4984 C.2 1 UNL1 0.5637 14 C -2.7691 1.6422 -0.6093 C.3 1 UNL1 -0.0594 15 C -3.0999 -0.4310 0.6832 C.ar 1 UNL1 0.2012 16 C 1.2484 -1.9714 0.0332 C.ar 1 UNL1 -0.0863 17 C -2.8153 -1.7699 0.3790 C.ar 1 UNL1 -0.1868 18 C -2.6903 1.1326 -2.0719 C.3 1 UNL1 -0.1503 19 C -4.2806 -0.1085 1.3693 C.ar 1 UNL1 -0.1984 20 C -3.7090 -2.7728 0.7469 C.ar 1 UNL1 -0.0839 21 C 1.6673 -1.0132 -0.8922 C.ar 1 UNL1 -0.0506 22 C 2.0747 -3.0683 0.3160 C.ar 1 UNL1 -0.0815 23 C 1.1571 0.8506 2.7630 C.2 1 UNL1 0.6020 24 C -5.1663 -1.1176 1.7292 C.ar 1 UNL1 -0.0949 25 C -4.8863 -2.4475 1.4155 C.ar 1 UNL1 -0.1871 26 C 2.5726 1.3409 2.7956 C.3 1 UNL1 -0.3430 27 C 2.8983 -1.1327 -1.5300 C.ar 1 UNL1 -0.2911 28 C 3.3053 -3.2059 -0.3069 C.ar 1 UNL1 -0.2664 29 C -3.9596 1.6414 -4.0934 C.3 1 UNL1 -0.2788 30 C -2.2033 3.1474 -3.3545 C.3 1 UNL1 -0.2812 31 C 3.7091 -2.2249 -1.2267 C.ar 1 UNL1 0.2617 32 C 2.5726 2.8704 2.8091 C.3 1 UNL1 -0.2781 33 C 1.9578 3.4815 1.5366 C.3 1 UNL1 -0.0873 34 C 5.4497 -1.4977 -2.6620 C.3 1 UNL1 -0.1986 35 H -0.1336 -2.6417 1.5411 H 1 UNL1 0.1705 36 H -0.8972 -0.5823 2.3450 H 1 UNL1 0.1748 37 H -3.8210 1.8797 -0.3436 H 1 UNL1 0.1528 38 H -2.1879 2.5871 -0.4947 H 1 UNL1 0.1711 39 H -3.2823 0.1994 -2.1709 H 1 UNL1 0.1411 40 H -1.6417 0.8702 -2.3290 H 1 UNL1 0.1458 41 H -4.4948 0.9290 1.6260 H 1 UNL1 0.1744 42 H -3.4975 -3.8197 0.5148 H 1 UNL1 0.1655 43 H 1.0391 -0.1482 -1.1213 H 1 UNL1 0.1731 44 H 1.7534 -3.8220 1.0347 H 1 UNL1 0.1474 45 H -6.0827 -0.8677 2.2640 H 1 UNL1 0.1539 46 H -5.5863 -3.2312 1.6970 H 1 UNL1 0.1547 47 H 3.1557 0.9488 1.9331 H 1 UNL1 0.1844 48 H 3.0796 0.9409 3.7004 H 1 UNL1 0.1795 49 H 3.2086 -0.3705 -2.2409 H 1 UNL1 0.1796 50 H 3.9575 -4.0476 -0.0959 H 1 UNL1 0.1663 51 H -4.3930 2.4664 -4.6828 H 1 UNL1 0.1442 52 H -3.3258 1.0358 -4.7577 H 1 UNL1 0.1210 53 H -4.8002 1.0191 -3.7438 H 1 UNL1 0.1445 54 H -1.4390 2.7053 -4.0107 H 1 UNL1 0.1235 55 H -2.6742 3.9917 -3.8831 H 1 UNL1 0.1423 56 H -1.6954 3.5595 -2.4663 H 1 UNL1 0.1506 57 H 2.0079 3.2370 3.6929 H 1 UNL1 0.1639 58 H 3.6096 3.2443 2.9376 H 1 UNL1 0.1649 59 H 1.0198 2.9517 1.2439 H 1 UNL1 0.1756 60 H 1.6635 4.5444 1.7343 H 1 UNL1 0.1679 61 H 6.4388 -1.9059 -2.9056 H 1 UNL1 0.1460 62 H 4.8275 -1.4348 -3.5603 H 1 UNL1 0.1351 63 H 5.5456 -0.5210 -2.1747 H 1 UNL1 0.1434 @BOND 1 52 29 1 2 51 29 1 3 29 53 1 4 29 7 1 5 54 30 1 6 55 30 1 7 62 34 1 8 30 7 1 9 30 56 1 10 7 18 1 11 61 34 1 12 34 63 1 13 34 4 1 14 40 18 1 15 49 27 1 16 39 18 1 17 18 14 1 18 4 31 1 19 27 31 ar 20 27 21 ar 21 10 9 2 22 31 28 ar 23 43 21 1 24 21 16 ar 25 14 38 1 26 14 37 1 27 14 6 1 28 1 17 1 29 1 11 1 30 9 8 2 31 28 50 1 32 28 22 ar 33 3 13 2 34 16 22 ar 35 16 11 1 36 22 44 1 37 6 13 am 38 6 15 1 39 17 15 ar 40 17 20 ar 41 8 33 1 42 13 12 1 43 42 20 1 44 15 19 ar 45 11 12 1 46 11 35 1 47 20 25 ar 48 59 33 1 49 19 41 1 50 19 24 ar 51 25 46 1 52 25 24 ar 53 12 2 1 54 12 36 1 55 33 60 1 56 33 32 1 57 24 45 1 58 2 23 1 59 47 26 1 60 23 26 1 61 23 5 2 62 26 32 1 63 26 48 1 64 32 58 1 65 32 57 1