@MOLECULE (2s,3s)-5-(2-(isopropyl(methyl)amino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate 61 63 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.2117 -0.0898 -1.9351 S.3 1 UNL1111111111 0.0238 2 O 1.9226 -2.1339 0.7550 O.3 1 UNL1111111111 -0.3932 3 O 0.4735 -0.2941 2.0457 O.2 1 UNL1111111111 -0.4907 4 O 5.5966 2.3434 -0.6317 O.3 1 UNL1111111111 -0.3219 5 O 0.8139 -3.5634 2.0898 O.2 1 UNL1111111111 -0.5035 6 N -1.4155 -0.6667 0.8778 N.am 1 UNL1111111111 -0.5019 7 N -3.3706 2.3618 1.4674 N.3 1 UNL1111111111 -0.4460 8 C 0.7015 -1.7551 0.1367 C.3 1 UNL1111111111 0.0254 9 C 1.1552 -1.0664 -1.1566 C.3 1 UNL1111111111 -0.1593 10 C -2.1533 0.2771 1.7368 C.3 1 UNL1111111111 -0.0615 11 C -2.0809 1.7149 1.1508 C.3 1 UNL1111111111 -0.1368 12 C -0.0519 -0.8263 1.0936 C.2 1 UNL1111111111 0.5528 13 C -2.1085 -1.2035 -0.2377 C.ar 1 UNL1111111111 0.2159 14 C -4.1777 2.7286 0.2801 C.3 1 UNL1111111111 0.1012 15 C -1.6480 -1.0476 -1.5536 C.ar 1 UNL1111111111 -0.1920 16 C 2.2924 -0.1162 -0.9713 C.ar 1 UNL1111111111 -0.0823 17 C -3.1944 3.4993 2.3915 C.3 1 UNL1111111111 -0.2676 18 C -3.2966 -1.9142 0.0025 C.ar 1 UNL1111111111 -0.2038 19 C -3.4745 3.6683 -0.7181 C.3 1 UNL1111111111 -0.4998 20 C -4.6242 1.4434 -0.4380 C.3 1 UNL1111111111 -0.4679 21 C -2.3762 -1.5879 -2.6125 C.ar 1 UNL1111111111 -0.0843 22 C 2.2033 0.9982 -0.1348 C.ar 1 UNL1111111111 -0.0420 23 C 3.4875 -0.3642 -1.6623 C.ar 1 UNL1111111111 -0.0789 24 C -4.0179 -2.4388 -1.0620 C.ar 1 UNL1111111111 -0.0929 25 C -3.5629 -2.2734 -2.3705 C.ar 1 UNL1111111111 -0.1920 26 C 3.2846 1.8633 0.0196 C.ar 1 UNL1111111111 -0.2997 27 C 4.5761 0.4825 -1.5251 C.ar 1 UNL1111111111 -0.2646 28 C 1.8398 -3.0072 1.8027 C.2 1 UNL1111111111 0.6309 29 C 4.4614 1.5956 -0.6775 C.ar 1 UNL1111111111 0.2563 30 C 3.1794 -3.1209 2.4372 C.3 1 UNL1111111111 -0.5041 31 C 5.5880 3.4835 0.2162 C.3 1 UNL1111111111 -0.2017 32 H 0.0992 -2.6747 -0.0680 H 1 UNL1111111111 0.1693 33 H 1.4458 -1.8759 -1.8784 H 1 UNL1111111111 0.1726 34 H -1.7199 0.2534 2.7627 H 1 UNL1111111111 0.1675 35 H -3.2158 -0.0410 1.8306 H 1 UNL1111111111 0.1617 36 H -1.8905 1.6717 0.0579 H 1 UNL1111111111 0.1493 37 H -1.2113 2.2514 1.5822 H 1 UNL1111111111 0.1402 38 H -5.0956 3.2467 0.6727 H 1 UNL1111111111 0.1302 39 H -4.1840 3.8856 2.6854 H 1 UNL1111111111 0.1410 40 H -2.6036 4.3322 1.9829 H 1 UNL1111111111 0.1177 41 H -2.7025 3.1371 3.3108 H 1 UNL1111111111 0.1473 42 H -3.6430 -2.0598 1.0263 H 1 UNL1111111111 0.1755 43 H -2.6058 3.1909 -1.1850 H 1 UNL1111111111 0.1561 44 H -4.1555 3.9579 -1.5242 H 1 UNL1111111111 0.1486 45 H -3.1284 4.5839 -0.2304 H 1 UNL1111111111 0.1446 46 H -5.0974 0.7502 0.2684 H 1 UNL1111111111 0.1557 47 H -3.7827 0.9141 -0.8950 H 1 UNL1111111111 0.1533 48 H -5.3457 1.6670 -1.2285 H 1 UNL1111111111 0.1423 49 H -2.0255 -1.4777 -3.6419 H 1 UNL1111111111 0.1645 50 H 1.2865 1.2094 0.4215 H 1 UNL1111111111 0.1700 51 H 3.5688 -1.2342 -2.3142 H 1 UNL1111111111 0.1499 52 H -4.9406 -2.9878 -0.8735 H 1 UNL1111111111 0.1536 53 H -4.1322 -2.6860 -3.2001 H 1 UNL1111111111 0.1540 54 H 3.1960 2.7188 0.6791 H 1 UNL1111111111 0.1641 55 H 5.5067 0.3013 -2.0544 H 1 UNL1111111111 0.1685 56 H 3.3617 -4.1437 2.7983 H 1 UNL1111111111 0.1819 57 H 3.9965 -2.8379 1.7536 H 1 UNL1111111111 0.1878 58 H 3.2411 -2.4406 3.3057 H 1 UNL1111111111 0.1942 59 H 6.5991 3.8875 0.0721 H 1 UNL1111111111 0.1505 60 H 4.8364 4.2087 -0.1111 H 1 UNL1111111111 0.1342 61 H 5.4371 3.1920 1.2605 H 1 UNL1111111111 0.1361 @BOND 1 1 9 1 2 1 15 1 3 2 8 1 4 2 28 1 5 3 12 2 6 4 29 1 7 4 31 1 8 5 28 2 9 6 10 1 10 6 12 am 11 6 13 1 12 7 11 1 13 7 14 1 14 7 17 1 15 8 9 1 16 8 12 1 17 8 32 1 18 9 16 1 19 9 33 1 20 10 11 1 21 10 34 1 22 10 35 1 23 11 36 1 24 11 37 1 25 13 15 ar 26 13 18 ar 27 14 19 1 28 14 20 1 29 14 38 1 30 15 21 ar 31 16 22 ar 32 16 23 ar 33 17 39 1 34 17 40 1 35 17 41 1 36 18 24 ar 37 18 42 1 38 19 43 1 39 19 44 1 40 19 45 1 41 20 46 1 42 20 47 1 43 20 48 1 44 21 25 ar 45 21 49 1 46 22 26 ar 47 22 50 1 48 23 27 ar 49 23 51 1 50 24 25 ar 51 24 52 1 52 25 53 1 53 26 29 ar 54 26 54 1 55 27 29 ar 56 27 55 1 57 28 30 1 58 30 56 1 59 30 57 1 60 30 58 1 61 31 59 1 62 31 60 1 63 31 61 1