@MOLECULE 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl nicotinate 61 64 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.2999 -1.3709 1.5343 S.3 1 UNL11 0.0263 2 O 1.2355 1.3500 0.1791 O.3 1 UNL11 -0.3980 3 O -1.1710 2.3728 0.6466 O.2 1 UNL11 -0.4649 4 O 4.4258 -4.2690 0.4369 O.3 1 UNL11 -0.3173 5 O 1.2076 1.8401 -2.0178 O.2 1 UNL11 -0.4848 6 N -2.2855 0.7623 -0.4834 N.am 1 UNL11 -0.5038 7 N -5.7615 1.5048 0.5885 N.3 1 UNL11 -0.3879 8 N 4.2238 3.8699 1.1112 N.ar 1 UNL11 -0.3905 9 C 0.2998 -0.5255 1.1608 C.3 1 UNL11 -0.1663 10 C 0.1419 0.4564 -0.0030 C.3 1 UNL11 0.0388 11 C -1.1442 1.2826 0.1283 C.2 1 UNL11 0.5469 12 C -3.5371 1.5354 -0.3933 C.3 1 UNL11 -0.0616 13 C -2.4043 -0.5929 -0.8861 C.ar 1 UNL11 0.2170 14 C 1.3707 -1.5294 0.9044 C.ar 1 UNL11 -0.0821 15 C -1.9623 -1.6546 -0.0808 C.ar 1 UNL11 -0.2024 16 C -4.3571 1.1188 0.8564 C.3 1 UNL11 -0.1562 17 C -2.9833 -0.8666 -2.1361 C.ar 1 UNL11 -0.2103 18 C -2.0997 -2.9691 -0.5227 C.ar 1 UNL11 -0.0774 19 C 1.3852 -2.3085 -0.2531 C.ar 1 UNL11 -0.0821 20 C 2.3861 -1.6904 1.8584 C.ar 1 UNL11 -0.0728 21 C -3.1234 -2.1816 -2.5612 C.ar 1 UNL11 -0.0897 22 C -2.6842 -3.2342 -1.7577 C.ar 1 UNL11 -0.1942 23 C 2.3916 -3.2470 -0.4698 C.ar 1 UNL11 -0.2931 24 C 3.3960 -2.6190 1.6660 C.ar 1 UNL11 -0.2534 25 C 1.6804 2.0157 -0.9249 C.2 1 UNL11 0.6176 26 C -6.5143 0.3810 -0.0099 C.3 1 UNL11 -0.2828 27 C -6.4313 1.9784 1.8175 C.3 1 UNL11 -0.2780 28 C 3.3864 -3.3955 0.4958 C.ar 1 UNL11 0.2519 29 C 2.7902 2.9023 -0.5578 C.ar 1 UNL11 -0.2337 30 C 3.4577 3.6029 -1.5661 C.ar 1 UNL11 -0.0105 31 C 3.1993 3.0661 0.7765 C.ar 1 UNL11 0.1329 32 C 4.5255 -5.0852 -0.7215 C.3 1 UNL11 -0.2027 33 C 4.5154 4.4369 -1.2169 C.ar 1 UNL11 -0.2713 34 C 4.8679 4.5403 0.1360 C.ar 1 UNL11 0.0958 35 H 0.5246 0.0683 2.0923 H 1 UNL11 0.1975 36 H 0.2149 -0.0269 -1.0082 H 1 UNL11 0.1785 37 H -3.2946 2.6240 -0.3423 H 1 UNL11 0.1776 38 H -4.1331 1.3934 -1.3208 H 1 UNL11 0.1528 39 H -4.2345 0.0366 1.0659 H 1 UNL11 0.1331 40 H -3.9579 1.6505 1.7463 H 1 UNL11 0.1536 41 H -3.3078 -0.0448 -2.7744 H 1 UNL11 0.1743 42 H -1.7523 -3.8024 0.0948 H 1 UNL11 0.1681 43 H 0.6032 -2.1958 -1.0060 H 1 UNL11 0.1531 44 H 2.3866 -1.0790 2.7620 H 1 UNL11 0.1558 45 H -3.5739 -2.3914 -3.5315 H 1 UNL11 0.1528 46 H -2.7946 -4.2613 -2.0977 H 1 UNL11 0.1552 47 H 2.3882 -3.8418 -1.3760 H 1 UNL11 0.1618 48 H 4.1902 -2.7552 2.3953 H 1 UNL11 0.1708 49 H -6.6590 -0.4791 0.6606 H 1 UNL11 0.1197 50 H -7.4543 2.3037 1.5652 H 1 UNL11 0.1442 51 H -6.4922 1.2308 2.6218 H 1 UNL11 0.1190 52 H -7.5047 0.7477 -0.3274 H 1 UNL11 0.1464 53 H -5.9908 0.0287 -0.9131 H 1 UNL11 0.1419 54 H -5.8955 2.8648 2.1982 H 1 UNL11 0.1491 55 H 3.1460 3.4913 -2.6093 H 1 UNL11 0.1778 56 H 2.6986 2.5466 1.6078 H 1 UNL11 0.1940 57 H 5.4342 -5.6679 -0.5157 H 1 UNL11 0.1534 58 H 4.6581 -4.4747 -1.6202 H 1 UNL11 0.1363 59 H 3.6587 -5.7471 -0.8094 H 1 UNL11 0.1332 60 H 5.0584 4.9972 -1.9723 H 1 UNL11 0.1708 61 H 5.6943 5.1807 0.4688 H 1 UNL11 0.1697 @BOND 1 1 9 1 2 1 15 1 3 2 10 1 4 2 25 1 5 3 11 2 6 4 28 1 7 4 32 1 8 5 25 2 9 6 11 am 10 6 12 1 11 6 13 1 12 7 16 1 13 7 26 1 14 7 27 1 15 8 31 ar 16 8 34 ar 17 9 10 1 18 9 14 1 19 9 35 1 20 10 11 1 21 10 36 1 22 12 16 1 23 12 37 1 24 12 38 1 25 13 15 ar 26 13 17 ar 27 14 19 ar 28 14 20 ar 29 15 18 ar 30 16 39 1 31 16 40 1 32 17 21 ar 33 17 41 1 34 18 22 ar 35 18 42 1 36 19 23 ar 37 19 43 1 38 20 24 ar 39 20 44 1 40 21 22 ar 41 21 45 1 42 22 46 1 43 23 28 ar 44 23 47 1 45 24 28 ar 46 24 48 1 47 25 29 1 48 26 49 1 49 26 52 1 50 26 53 1 51 27 50 1 52 27 51 1 53 27 54 1 54 29 30 ar 55 29 31 ar 56 30 33 ar 57 30 55 1 58 31 56 1 59 32 57 1 60 32 58 1 61 32 59 1 62 33 34 ar 63 33 60 1 64 34 61 1