@MOLECULE 3-({[(3r,5r)-3-butyl-3-ethyl-7-methoxy-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepin-8-yl]methyl}amino)pentanedioic acid 76 78 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.0949 1.9019 1.0821 S.O2 1 UNL1111111111 2.2506 2 O 3.0576 1.3661 2.0311 O.2 1 UNL1111111111 -0.9386 3 O 1.3823 3.1288 1.3943 O.2 1 UNL1111111111 -0.9287 4 O -2.0946 -2.1362 0.2621 O.3 1 UNL1111111111 -0.3464 5 O -7.4137 2.2715 -2.2148 O.3 1 UNL1111111111 -0.5605 6 O -7.2535 -0.6470 1.9697 O.3 1 UNL1111111111 -0.5540 7 O -7.2494 2.3093 0.0078 O.2 1 UNL1111111111 -0.5175 8 O -8.1045 -0.8331 -0.0850 O.2 1 UNL1111111111 -0.5050 9 N 3.0409 -0.1520 -1.1692 N.3 1 UNL1111111111 -0.6122 10 N -3.6032 0.3734 -0.1818 N.3 1 UNL1111111111 -0.5585 11 C 3.8387 1.0930 -1.0300 C.3 1 UNL1111111111 0.2718 12 C 2.9356 2.2110 -0.4701 C.3 1 UNL1111111111 -0.6135 13 C 5.1145 0.8774 -0.1727 C.3 1 UNL1111111111 -0.3614 14 C 4.2821 1.4895 -2.4764 C.3 1 UNL1111111111 -0.2889 15 C 2.7292 -0.9226 0.0560 C.3 1 UNL1111111111 0.0039 16 C 1.2619 -0.6243 0.3544 C.ar 1 UNL1111111111 0.1603 17 C 0.8941 0.6517 0.7873 C.ar 1 UNL1111111111 -0.4628 18 C 6.1084 2.0428 -0.2197 C.3 1 UNL1111111111 -0.2554 19 C 3.1321 1.6167 -3.4744 C.3 1 UNL1111111111 -0.4349 20 C 3.0012 -2.3997 -0.1246 C.ar 1 UNL1111111111 -0.0410 21 C -0.4467 0.9586 1.0251 C.ar 1 UNL1111111111 -0.0075 22 C 7.1459 1.9019 0.9046 C.3 1 UNL1111111111 -0.2544 23 C 0.2828 -1.6021 0.1820 C.ar 1 UNL1111111111 -0.3434 24 C -1.4375 0.0005 0.8562 C.ar 1 UNL1111111111 -0.1593 25 C -1.0508 -1.2827 0.4252 C.ar 1 UNL1111111111 0.2796 26 C 2.6780 -3.0657 -1.3087 C.ar 1 UNL1111111111 -0.1750 27 C 3.5880 -3.1050 0.9276 C.ar 1 UNL1111111111 -0.1563 28 C -2.8792 0.3212 1.1141 C.3 1 UNL1111111111 -0.0899 29 C 8.2077 2.9960 0.8049 C.3 1 UNL1111111111 -0.4434 30 C 2.9485 -4.4252 -1.4419 C.ar 1 UNL1111111111 -0.1447 31 C 3.8540 -4.4657 0.7943 C.ar 1 UNL1111111111 -0.1403 32 C -5.0655 0.4470 -0.0182 C.3 1 UNL1111111111 0.1000 33 C 3.5375 -5.1265 -0.3911 C.ar 1 UNL1111111111 -0.1485 34 C -5.6990 -0.9460 0.2438 C.3 1 UNL1111111111 -0.4197 35 C -5.6187 1.0742 -1.3181 C.3 1 UNL1111111111 -0.3782 36 C -1.8004 -3.4782 -0.1029 C.3 1 UNL1111111111 -0.1979 37 C -7.1362 -0.8034 0.6272 C.2 1 UNL1111111111 0.6534 38 C -6.8169 1.9205 -1.0457 C.2 1 UNL1111111111 0.6568 39 H 2.1620 2.4563 -1.2298 H 1 UNL1111111111 0.1908 40 H 3.5356 3.1366 -0.3632 H 1 UNL1111111111 0.1819 41 H 5.6198 -0.0493 -0.5010 H 1 UNL1111111111 0.1392 42 H 4.8335 0.6987 0.8910 H 1 UNL1111111111 0.1898 43 H 3.4242 -0.7511 -1.8978 H 1 UNL1111111111 0.2783 44 H 4.8312 2.4490 -2.4329 H 1 UNL1111111111 0.1447 45 H 5.0135 0.7450 -2.8433 H 1 UNL1111111111 0.1355 46 H 3.3488 -0.5759 0.9431 H 1 UNL1111111111 0.1936 47 H 5.5833 3.0104 -0.1123 H 1 UNL1111111111 0.1376 48 H 6.6232 2.0767 -1.1970 H 1 UNL1111111111 0.1276 49 H 2.4247 0.7803 -3.3989 H 1 UNL1111111111 0.1610 50 H 3.5053 1.6387 -4.5038 H 1 UNL1111111111 0.1350 51 H 2.5559 2.5356 -3.3181 H 1 UNL1111111111 0.1435 52 H -0.7380 1.9700 1.3498 H 1 UNL1111111111 0.1874 53 H 6.6390 1.9528 1.8894 H 1 UNL1111111111 0.1494 54 H 7.6224 0.9053 0.8617 H 1 UNL1111111111 0.1318 55 H 0.5555 -2.6016 -0.1430 H 1 UNL1111111111 0.1772 56 H 2.2007 -2.5263 -2.1274 H 1 UNL1111111111 0.1597 57 H 3.8361 -2.5943 1.8591 H 1 UNL1111111111 0.1643 58 H -3.3115 -0.4250 1.8221 H 1 UNL1111111111 0.1313 59 H -2.9901 1.3213 1.5986 H 1 UNL1111111111 0.1584 60 H 8.7683 2.9291 -0.1337 H 1 UNL1111111111 0.1406 61 H 8.9305 2.9225 1.6253 H 1 UNL1111111111 0.1423 62 H 7.7593 3.9946 0.8528 H 1 UNL1111111111 0.1434 63 H -3.3202 -0.4035 -0.7761 H 1 UNL1111111111 0.2685 64 H 2.6980 -4.9410 -2.3670 H 1 UNL1111111111 0.1510 65 H 4.3117 -5.0122 1.6175 H 1 UNL1111111111 0.1539 66 H -5.2985 1.1243 0.8524 H 1 UNL1111111111 0.1781 67 H 3.7496 -6.1884 -0.4965 H 1 UNL1111111111 0.1500 68 H -5.1347 -1.4628 1.0518 H 1 UNL1111111111 0.1878 69 H -5.6123 -1.5940 -0.6516 H 1 UNL1111111111 0.1774 70 H -5.8495 0.3032 -2.0822 H 1 UNL1111111111 0.1877 71 H -4.8267 1.7109 -1.7892 H 1 UNL1111111111 0.2101 72 H -1.3488 -3.5187 -1.0992 H 1 UNL1111111111 0.1372 73 H -1.1590 -3.9579 0.6442 H 1 UNL1111111111 0.1420 74 H -2.7971 -3.9414 -0.1081 H 1 UNL1111111111 0.1580 75 H -8.2354 2.8082 -2.0920 H 1 UNL1111111111 0.3569 76 H -8.1816 -0.4713 2.2677 H 1 UNL1111111111 0.3585 @BOND 1 1 2 2 2 1 3 2 3 1 12 1 4 1 17 1 5 4 25 1 6 4 36 1 7 5 38 1 8 5 75 1 9 6 37 1 10 6 76 1 11 7 38 2 12 8 37 2 13 9 11 1 14 9 15 1 15 9 43 1 16 10 28 1 17 10 32 1 18 10 63 1 19 11 12 1 20 11 13 1 21 11 14 1 22 12 39 1 23 12 40 1 24 13 18 1 25 13 41 1 26 13 42 1 27 14 19 1 28 14 44 1 29 14 45 1 30 15 16 1 31 15 20 1 32 15 46 1 33 16 17 ar 34 16 23 ar 35 17 21 ar 36 18 22 1 37 18 47 1 38 18 48 1 39 19 49 1 40 19 50 1 41 19 51 1 42 20 26 ar 43 20 27 ar 44 21 24 ar 45 21 52 1 46 22 29 1 47 22 53 1 48 22 54 1 49 23 25 ar 50 23 55 1 51 24 25 ar 52 24 28 1 53 26 30 ar 54 26 56 1 55 27 31 ar 56 27 57 1 57 28 58 1 58 28 59 1 59 29 60 1 60 29 61 1 61 29 62 1 62 30 33 ar 63 30 64 1 64 31 33 ar 65 31 65 1 66 32 34 1 67 32 35 1 68 32 66 1 69 33 67 1 70 34 37 1 71 34 68 1 72 34 69 1 73 35 38 1 74 35 70 1 75 35 71 1 76 36 72 1 77 36 73 1 78 36 74 1