@MOLECULE (1r,4r,7r,10r)-4,10-dibenzyl-1,7-bis(hydroxymethyl)-5,11-dimethyl-2,3,8,9-tetrathia-5,11,13,15-tetraazatricyclo[8.2.2.2~4,7~]hexadecane-6,12,14,16-tetrone 68 72 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0829 2.7500 -0.5525 S.3 1 UNL111111111 0.0094 2 S 1.1056 -2.6607 -0.9069 S.3 1 UNL111111111 0.0090 3 S 0.4367 2.0237 -1.5642 S.3 1 UNL111111111 0.0461 4 S -0.3879 -1.6899 -1.7743 S.3 1 UNL111111111 0.0081 5 O 3.2811 1.3424 -2.3445 O.2 1 UNL111111111 -0.4713 6 O -3.5381 -1.1886 -2.2310 O.2 1 UNL111111111 -0.4870 7 O -1.2956 0.9730 1.9684 O.2 1 UNL111111111 -0.5104 8 O 1.1954 -1.1843 1.8313 O.2 1 UNL111111111 -0.4978 9 O 3.8455 2.3206 0.6666 O.3 1 UNL111111111 -0.5256 10 O -3.4125 -2.7076 0.7582 O.3 1 UNL111111111 -0.5226 11 N -2.7363 0.7384 -1.3495 N.am 1 UNL111111111 -0.4709 12 N 2.8225 -0.6278 -1.3629 N.am 1 UNL111111111 -0.4864 13 N 1.3917 0.7243 0.6828 N.am 1 UNL111111111 -0.5970 14 N -1.4151 -0.8130 0.6240 N.am 1 UNL111111111 -0.5619 15 C -2.3357 1.4128 -0.1340 C.3 1 UNL111111111 0.0890 16 C 2.3559 -1.4108 -0.2466 C.3 1 UNL111111111 0.1037 17 C 1.8515 1.5013 -0.4361 C.3 1 UNL111111111 0.0186 18 C -1.8353 -1.4694 -0.5797 C.3 1 UNL111111111 0.0316 19 C -3.4993 2.1083 0.6115 C.3 1 UNL111111111 -0.3163 20 C 3.4776 -2.1702 0.5018 C.3 1 UNL111111111 -0.3112 21 C 2.7304 0.7494 -1.4421 C.2 1 UNL111111111 0.5523 22 C -2.8054 -0.6436 -1.4339 C.2 1 UNL111111111 0.5350 23 C -1.6427 0.5136 0.8966 C.2 1 UNL111111111 0.5446 24 C 1.5955 -0.6284 0.8275 C.2 1 UNL111111111 0.5444 25 C 2.6380 2.7308 0.0801 C.3 1 UNL111111111 -0.0162 26 C -2.4542 -2.8522 -0.2557 C.3 1 UNL111111111 -0.0176 27 C -3.5280 1.5106 -2.3220 C.3 1 UNL111111111 -0.2308 28 C 3.6364 -1.2958 -2.3950 C.3 1 UNL111111111 -0.2173 29 C -4.4975 1.0985 1.1014 C.ar 1 UNL111111111 -0.0206 30 C 4.4521 -1.1897 1.0943 C.ar 1 UNL111111111 -0.0191 31 C -5.6077 0.7536 0.3298 C.ar 1 UNL111111111 -0.1701 32 C 5.5565 -0.7575 0.3586 C.ar 1 UNL111111111 -0.1565 33 C -4.3187 0.5018 2.3523 C.ar 1 UNL111111111 -0.1577 34 C 4.2398 -0.6856 2.3796 C.ar 1 UNL111111111 -0.1777 35 C -6.5128 -0.1990 0.7934 C.ar 1 UNL111111111 -0.1490 36 C 6.4212 0.1979 0.8885 C.ar 1 UNL111111111 -0.1288 37 C -5.2215 -0.4526 2.8126 C.ar 1 UNL111111111 -0.1300 38 C 5.1038 0.2702 2.9090 C.ar 1 UNL111111111 -0.1541 39 C -6.3207 -0.8065 2.0322 C.ar 1 UNL111111111 -0.1521 40 C 6.1940 0.7164 2.1625 C.ar 1 UNL111111111 -0.1371 41 H -3.0962 2.6801 1.4851 H 1 UNL111111111 0.1954 42 H -3.9900 2.8742 -0.0233 H 1 UNL111111111 0.1694 43 H 3.0310 -2.7986 1.3117 H 1 UNL111111111 0.1952 44 H 4.0014 -2.8888 -0.1600 H 1 UNL111111111 0.1678 45 H 0.8848 1.2087 1.4404 H 1 UNL111111111 0.3628 46 H -1.0402 -1.4006 1.3853 H 1 UNL111111111 0.3669 47 H 2.9784 3.3839 -0.7544 H 1 UNL111111111 0.1829 48 H 2.0581 3.3204 0.8149 H 1 UNL111111111 0.1398 49 H -2.9113 -3.3180 -1.1526 H 1 UNL111111111 0.1608 50 H -1.7224 -3.5503 0.2024 H 1 UNL111111111 0.1683 51 H -4.4125 1.9878 -1.8716 H 1 UNL111111111 0.1409 52 H -3.8855 0.8539 -3.1403 H 1 UNL111111111 0.1797 53 H -2.8967 2.2883 -2.7877 H 1 UNL111111111 0.1619 54 H 2.9912 -1.5880 -3.2449 H 1 UNL111111111 0.1594 55 H 4.1477 -2.1907 -2.0096 H 1 UNL111111111 0.1441 56 H 4.4111 -0.6124 -2.7942 H 1 UNL111111111 0.1729 57 H -5.7790 1.2257 -0.6345 H 1 UNL111111111 0.1506 58 H 5.7416 -1.1505 -0.6385 H 1 UNL111111111 0.1513 59 H -3.4643 0.7799 2.9740 H 1 UNL111111111 0.1772 60 H 3.3938 -1.0400 2.9720 H 1 UNL111111111 0.1752 61 H 3.7038 1.6048 1.3264 H 1 UNL111111111 0.3237 62 H -4.1948 -2.2060 0.4377 H 1 UNL111111111 0.3250 63 H -7.3740 -0.4656 0.1830 H 1 UNL111111111 0.1532 64 H 7.2683 0.5463 0.2975 H 1 UNL111111111 0.1545 65 H -5.0635 -0.9189 3.7847 H 1 UNL111111111 0.1580 66 H 4.9295 0.6604 3.9110 H 1 UNL111111111 0.1559 67 H -7.0297 -1.5472 2.3976 H 1 UNL111111111 0.1543 68 H 6.8671 1.4685 2.5708 H 1 UNL111111111 0.1545 @BOND 1 1 3 1 2 1 15 1 3 2 4 1 4 2 16 1 5 3 17 1 6 4 18 1 7 5 21 2 8 6 22 2 9 7 23 2 10 8 24 2 11 9 25 1 12 9 61 1 13 10 26 1 14 10 62 1 15 11 15 1 16 11 22 am 17 11 27 1 18 12 16 1 19 12 21 am 20 12 28 1 21 13 17 1 22 13 24 am 23 13 45 1 24 14 18 1 25 14 23 am 26 14 46 1 27 15 19 1 28 15 23 1 29 16 20 1 30 16 24 1 31 17 21 1 32 17 25 1 33 18 22 1 34 18 26 1 35 19 29 1 36 19 41 1 37 19 42 1 38 20 30 1 39 20 43 1 40 20 44 1 41 25 47 1 42 25 48 1 43 26 49 1 44 26 50 1 45 27 51 1 46 27 52 1 47 27 53 1 48 28 54 1 49 28 55 1 50 28 56 1 51 29 31 ar 52 29 33 ar 53 30 32 ar 54 30 34 ar 55 31 35 ar 56 31 57 1 57 32 36 ar 58 32 58 1 59 33 37 ar 60 33 59 1 61 34 38 ar 62 34 60 1 63 35 39 ar 64 35 63 1 65 36 40 ar 66 36 64 1 67 37 39 ar 68 37 65 1 69 38 40 ar 70 38 66 1 71 39 67 1 72 40 68 1