@MOLECULE 4-(4'-{[(3-hydroxy-3,4-dihydro-2h-1,5-benzodioxepin-3-yl)methyl]sulfanyl}-4-biphenylyl)-2,4-dioxobutanoic acid 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.5490 3.0397 0.1995 S.3 1 UNL11 0.0464 2 O -5.4913 -0.9404 -1.5076 O.3 1 UNL11 -0.3311 3 O -5.8870 -0.6587 1.3723 O.3 1 UNL11 -0.3406 4 O -6.5485 1.9961 0.2945 O.3 1 UNL11 -0.5530 5 O 7.0730 0.7019 -0.0589 O.2 1 UNL11 -0.4322 6 O 8.4568 -2.8818 0.6314 O.2 1 UNL11 -0.3642 7 O 9.4846 -0.1400 0.9100 O.3 1 UNL11 -0.5129 8 O 9.4151 -0.4763 -1.3139 O.2 1 UNL11 -0.4693 9 C -5.5641 1.1259 -0.2256 C.3 1 UNL11 0.2448 10 C -6.2839 0.2096 -1.2460 C.3 1 UNL11 -0.1041 11 C -4.9364 0.2905 0.9004 C.3 1 UNL11 -0.1059 12 C -4.5635 2.0308 -0.9457 C.3 1 UNL11 -0.3655 13 C -5.7383 -1.9942 -0.6679 C.ar 1 UNL11 0.1143 14 C -5.8775 -1.8608 0.7195 C.ar 1 UNL11 0.1232 15 C -1.9275 2.3257 0.0950 C.ar 1 UNL11 -0.0861 16 C -5.7796 -3.2540 -1.2636 C.ar 1 UNL11 -0.1772 17 C -6.0934 -2.9838 1.5178 C.ar 1 UNL11 -0.1830 18 C 0.7045 1.4198 0.0386 C.ar 1 UNL11 -0.0380 19 C -1.2088 2.2087 1.2855 C.ar 1 UNL11 -0.1346 20 C -1.3427 1.9704 -1.1192 C.ar 1 UNL11 -0.1469 21 C -5.9820 -4.3747 -0.4615 C.ar 1 UNL11 -0.1519 22 C -6.1497 -4.2391 0.9169 C.ar 1 UNL11 -0.1456 23 C 0.1100 1.7632 1.2552 C.ar 1 UNL11 -0.1441 24 C -0.0285 1.5095 -1.1466 C.ar 1 UNL11 -0.1405 25 C 2.1082 0.9905 0.0042 C.ar 1 UNL11 0.0366 26 C 3.1114 1.8942 0.3638 C.ar 1 UNL11 -0.1844 27 C 2.4434 -0.3072 -0.3932 C.ar 1 UNL11 -0.1809 28 C 4.7809 0.1992 -0.0655 C.ar 1 UNL11 -0.1730 29 C 4.4445 1.5001 0.3223 C.ar 1 UNL11 -0.0603 30 C 3.7771 -0.7023 -0.4249 C.ar 1 UNL11 -0.0935 31 C 6.2163 -0.1502 -0.0897 C.2 1 UNL11 0.4820 32 C 6.6072 -1.6083 -0.1438 C.3 1 UNL11 -0.4853 33 C 8.0572 -1.8515 0.1669 C.2 1 UNL11 0.4266 34 C 9.0375 -0.7443 -0.2075 C.2 1 UNL11 0.5681 35 H -7.2956 -0.0578 -0.8961 H 1 UNL11 0.1503 36 H -6.3711 0.6749 -2.2448 H 1 UNL11 0.1562 37 H -4.7560 0.8928 1.8154 H 1 UNL11 0.1741 38 H -3.9976 -0.1974 0.5899 H 1 UNL11 0.1531 39 H -5.1222 2.7526 -1.5823 H 1 UNL11 0.1882 40 H -3.9323 1.4275 -1.6242 H 1 UNL11 0.1739 41 H -7.0604 1.5536 1.0057 H 1 UNL11 0.3316 42 H -5.6589 -3.3443 -2.3413 H 1 UNL11 0.1704 43 H -6.2109 -2.8661 2.5933 H 1 UNL11 0.1717 44 H -1.6601 2.4655 2.2462 H 1 UNL11 0.1671 45 H -1.8882 2.0599 -2.0592 H 1 UNL11 0.1594 46 H -6.0163 -5.3633 -0.9165 H 1 UNL11 0.1559 47 H -6.3204 -5.1221 1.5308 H 1 UNL11 0.1559 48 H 0.6796 1.6799 2.1803 H 1 UNL11 0.1595 49 H 0.4344 1.2353 -2.0940 H 1 UNL11 0.1597 50 H 2.8472 2.9074 0.6662 H 1 UNL11 0.1678 51 H 1.6564 -1.0065 -0.6730 H 1 UNL11 0.1645 52 H 5.2365 2.2073 0.5894 H 1 UNL11 0.1764 53 H 4.0240 -1.7157 -0.7390 H 1 UNL11 0.1523 54 H 6.3901 -2.0141 -1.1621 H 1 UNL11 0.2108 55 H 5.9759 -2.2107 0.5505 H 1 UNL11 0.2059 56 H 10.0706 0.6409 0.7236 H 1 UNL11 0.3574 @BOND 1 1 12 1 2 1 15 1 3 2 10 1 4 2 13 1 5 3 11 1 6 3 14 1 7 4 9 1 8 4 41 1 9 5 31 2 10 6 33 2 11 7 34 1 12 7 56 1 13 8 34 2 14 9 10 1 15 9 11 1 16 9 12 1 17 10 35 1 18 10 36 1 19 11 37 1 20 11 38 1 21 12 39 1 22 12 40 1 23 13 14 ar 24 13 16 ar 25 14 17 ar 26 15 19 ar 27 15 20 ar 28 16 21 ar 29 16 42 1 30 17 22 ar 31 17 43 1 32 18 23 ar 33 18 24 ar 34 18 25 1 35 19 23 ar 36 19 44 1 37 20 24 ar 38 20 45 1 39 21 22 ar 40 21 46 1 41 22 47 1 42 23 48 1 43 24 49 1 44 25 26 ar 45 25 27 ar 46 26 29 ar 47 26 50 1 48 27 30 ar 49 27 51 1 50 28 29 ar 51 28 30 ar 52 28 31 1 53 29 52 1 54 30 53 1 55 31 32 1 56 32 33 1 57 32 54 1 58 32 55 1 59 33 34 1