@MOLECULE 3-{[(3r,4s,5s,6r)-7-benzyl-4,5-dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl}-n-methylbenzamide 82 86 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9583 -0.4073 -1.0774 N.3 1 UNL1111111111 -0.7917 2 S 0.4725 -0.9550 -1.8732 S.O2 1 UNL1111111111 2.5267 3 N 1.6825 -0.9257 -0.6493 N.3 1 UNL1111111111 -0.7935 4 C 1.7392 0.1688 0.3040 C.3 1 UNL1111111111 0.1075 5 C 0.8964 -0.0209 1.6016 C.3 1 UNL1111111111 0.0386 6 C -0.6311 0.1034 1.4137 C.3 1 UNL1111111111 0.0386 7 C -1.2359 -0.8027 0.2929 C.3 1 UNL1111111111 0.0918 8 C -1.7717 0.6032 -1.7622 C.3 1 UNL1111111111 -0.0348 9 C -1.4546 2.0204 -1.3490 C.ar 1 UNL1111111111 -0.0126 10 C -2.2898 2.6595 -0.4318 C.ar 1 UNL1111111111 -0.0934 11 C -1.9309 3.9105 0.0679 C.ar 1 UNL1111111111 -0.1650 12 C -0.8030 4.5759 -0.4062 C.ar 1 UNL1111111111 -0.1329 13 C -0.0119 3.9623 -1.3755 C.ar 1 UNL1111111111 -0.1558 14 C -0.3273 2.6842 -1.8350 C.ar 1 UNL1111111111 -0.1216 15 O 0.3284 -2.3390 -2.2538 O.2 1 UNL1111111111 -0.8926 16 O 3.8921 0.7591 -0.4128 O.3 1 UNL1111111111 -0.3054 17 C 5.2353 0.9221 -0.3103 C.ar 1 UNL1111111111 0.2535 18 C 5.8354 1.2224 -1.5456 C.ar 1 UNL1111111111 -0.2585 19 C 7.2066 1.4189 -1.5884 C.ar 1 UNL1111111111 -0.0791 20 C 7.9741 1.3158 -0.4233 C.ar 1 UNL1111111111 -0.2315 21 C 7.3624 1.0145 0.7888 C.ar 1 UNL1111111111 -0.0700 22 C 5.9830 0.8151 0.8614 C.ar 1 UNL1111111111 -0.3162 23 C 2.5343 -2.1091 -0.4862 C.3 1 UNL1111111111 -0.0424 24 C 2.1073 -3.0543 0.6120 C.ar 1 UNL1111111111 0.0058 25 C 0.9534 -3.8283 0.4747 C.ar 1 UNL1111111111 -0.1577 26 C 0.5778 -4.7057 1.4888 C.ar 1 UNL1111111111 -0.1539 27 C 1.3639 -4.8330 2.6331 C.ar 1 UNL1111111111 -0.1694 28 C 2.5269 -4.0767 2.7631 C.ar 1 UNL1111111111 -0.1686 29 C 2.8980 -3.1873 1.7561 C.ar 1 UNL1111111111 -0.1447 30 O 1.2211 -1.2993 2.0890 O.3 1 UNL1111111111 -0.5221 31 O -0.8465 1.4475 1.0790 O.3 1 UNL1111111111 -0.5487 32 C -2.7562 -0.8889 0.5817 C.3 1 UNL1111111111 -0.0903 33 O -3.2155 -1.8670 -0.3471 O.3 1 UNL1111111111 -0.3036 34 C -4.5509 -2.1078 -0.3831 C.ar 1 UNL1111111111 0.2497 35 C -4.8929 -3.0834 -1.3353 C.ar 1 UNL1111111111 -0.2576 36 C -6.2267 -3.4293 -1.4818 C.ar 1 UNL1111111111 -0.0798 37 C -7.2086 -2.8161 -0.6969 C.ar 1 UNL1111111111 -0.2303 38 C -6.8497 -1.8525 0.2395 C.ar 1 UNL1111111111 -0.0711 39 C -5.5137 -1.4854 0.4091 C.ar 1 UNL1111111111 -0.3156 40 O 0.7532 0.0387 -2.8826 O.2 1 UNL1111111111 -0.9049 41 C 3.1854 0.4487 0.7856 C.3 1 UNL1111111111 -0.0894 42 C -2.7108 4.4220 1.2240 C.2 1 UNL1111111111 0.5860 43 O -2.7926 3.7858 2.2628 O.2 1 UNL1111111111 -0.5732 44 N -3.3419 5.6300 1.0622 N.am 1 UNL1111111111 -0.5664 45 C -4.1435 6.2044 2.1414 C.3 1 UNL1111111111 -0.2272 46 H 1.3534 1.1072 -0.2045 H 1 UNL1111111111 0.1787 47 H 1.2086 0.7460 2.3523 H 1 UNL1111111111 0.1270 48 H -1.1250 -0.1455 2.3809 H 1 UNL1111111111 0.1148 49 H -0.8028 -1.8418 0.4482 H 1 UNL1111111111 0.1746 50 H -2.8534 0.3742 -1.5988 H 1 UNL1111111111 0.1476 51 H -1.6316 0.4996 -2.8709 H 1 UNL1111111111 0.1625 52 H -3.1919 2.1702 -0.0666 H 1 UNL1111111111 0.1518 53 H -0.5300 5.5509 -0.0093 H 1 UNL1111111111 0.1507 54 H 0.8689 4.4729 -1.7604 H 1 UNL1111111111 0.1541 55 H 0.3212 2.1977 -2.5742 H 1 UNL1111111111 0.1950 56 H 5.2170 1.2933 -2.4376 H 1 UNL1111111111 0.1772 57 H 7.6920 1.6545 -2.5353 H 1 UNL1111111111 0.1494 58 H 9.0480 1.4715 -0.4687 H 1 UNL1111111111 0.1524 59 H 7.9627 0.9339 1.6945 H 1 UNL1111111111 0.1444 60 H 5.5219 0.5855 1.8143 H 1 UNL1111111111 0.1609 61 H 2.5647 -2.6782 -1.4546 H 1 UNL1111111111 0.1663 62 H 3.5893 -1.7726 -0.3310 H 1 UNL1111111111 0.1479 63 H 0.3514 -3.7624 -0.4370 H 1 UNL1111111111 0.1851 64 H -0.3273 -5.2996 1.3821 H 1 UNL1111111111 0.1476 65 H 1.0753 -5.5262 3.4188 H 1 UNL1111111111 0.1445 66 H 3.1475 -4.1819 3.6491 H 1 UNL1111111111 0.1426 67 H 3.8034 -2.5964 1.8685 H 1 UNL1111111111 0.1415 68 H 0.8117 -1.4710 2.9611 H 1 UNL1111111111 0.3071 69 H -1.3655 1.9416 1.7571 H 1 UNL1111111111 0.3442 70 H -2.9522 -1.2479 1.6068 H 1 UNL1111111111 0.1291 71 H -3.2670 0.0750 0.4199 H 1 UNL1111111111 0.1403 72 H -4.1105 -3.5443 -1.9350 H 1 UNL1111111111 0.1789 73 H -6.5146 -4.1854 -2.2130 H 1 UNL1111111111 0.1504 74 H -8.2513 -3.0939 -0.8212 H 1 UNL1111111111 0.1530 75 H -7.6163 -1.3764 0.8502 H 1 UNL1111111111 0.1455 76 H -5.2515 -0.7345 1.1447 H 1 UNL1111111111 0.1627 77 H 3.2234 1.3243 1.4562 H 1 UNL1111111111 0.1307 78 H 3.6242 -0.4305 1.2892 H 1 UNL1111111111 0.1461 79 H -3.2907 6.1437 0.2003 H 1 UNL1111111111 0.3132 80 H -3.7318 7.1793 2.4541 H 1 UNL1111111111 0.1395 81 H -5.1902 6.3395 1.8193 H 1 UNL1111111111 0.1388 82 H -4.1458 5.5392 3.0289 H 1 UNL1111111111 0.1774 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 2 3 1 5 2 15 2 6 2 40 2 7 3 4 1 8 3 23 1 9 4 5 1 10 4 41 1 11 4 46 1 12 5 6 1 13 5 30 1 14 5 47 1 15 6 7 1 16 6 31 1 17 6 48 1 18 7 32 1 19 7 49 1 20 8 9 1 21 8 50 1 22 8 51 1 23 9 10 ar 24 9 14 ar 25 10 11 ar 26 10 52 1 27 11 12 ar 28 11 42 1 29 12 13 ar 30 12 53 1 31 13 14 ar 32 13 54 1 33 14 55 1 34 16 17 1 35 16 41 1 36 17 18 ar 37 17 22 ar 38 18 19 ar 39 18 56 1 40 19 20 ar 41 19 57 1 42 20 21 ar 43 20 58 1 44 21 22 ar 45 21 59 1 46 22 60 1 47 23 24 1 48 23 61 1 49 23 62 1 50 24 25 ar 51 24 29 ar 52 25 26 ar 53 25 63 1 54 26 27 ar 55 26 64 1 56 27 28 ar 57 27 65 1 58 28 29 ar 59 28 66 1 60 29 67 1 61 30 68 1 62 31 69 1 63 32 33 1 64 32 70 1 65 32 71 1 66 33 34 1 67 34 35 ar 68 34 39 ar 69 35 36 ar 70 35 72 1 71 36 37 ar 72 36 73 1 73 37 38 ar 74 37 74 1 75 38 39 ar 76 38 75 1 77 39 76 1 78 41 77 1 79 41 78 1 80 42 43 2 81 42 44 am 82 44 45 1 83 44 79 1 84 45 80 1 85 45 81 1 86 45 82 1