@MOLECULE piragliatin 48 50 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.1013 -1.0717 -0.0246 C.3 1 UNL1 -0.2128 2 C -0.4815 -2.9542 -0.6715 C.3 1 UNL1 -0.1010 3 C -0.9498 -0.0235 0.9497 C.ar 1 UNL1 -0.2300 4 C -1.3032 1.5773 -1.3105 C.ar 1 UNL1 -0.0404 5 C -0.2055 0.7241 -1.2237 C.ar 1 UNL1 -0.1984 6 C 4.9901 1.0916 -0.8438 C.ar 1 UNL1 -0.0645 7 C 6.1911 1.7344 1.5101 C.ar 1 UNL1 0.0152 8 C 6.7678 2.0654 0.2685 C.ar 1 UNL1 -0.0811 9 C 0.8406 -2.2510 -0.9843 C.3 1 UNL1 -0.2722 10 C -5.0699 1.7091 -0.3872 C.3 1 UNL1 -0.7576 11 H 2.8913 -0.0328 1.5636 H 1 UNL1 0.3380 12 C -2.2491 1.6251 -0.2852 C.ar 1 UNL1 -0.4252 13 C -0.0299 -0.0851 -0.0997 C.ar 1 UNL1 0.0554 14 C -2.0437 0.8241 0.8275 C.ar 1 UNL1 0.0852 15 C 4.4064 0.7563 0.4083 C.ar 1 UNL1 0.2872 16 O -3.5275 3.2458 -1.8354 O.2 1 UNL1 -0.9150 17 O -3.6312 3.6476 0.6437 O.2 1 UNL1 -0.8789 18 O 2.7192 -0.2523 -1.6098 O.2 1 UNL1 -0.4921 19 O -1.6013 -5.6839 1.3641 O.2 1 UNL1 -0.4553 20 C -0.4751 -3.6696 0.6906 C.3 1 UNL1 -0.3992 21 C -0.7941 -4.0499 -1.7219 C.3 1 UNL1 -0.2698 22 C -1.5730 -5.1421 -0.9805 C.3 1 UNL1 -0.3848 23 C 2.3953 -0.3881 -0.4542 C.2 1 UNL1 0.5819 24 C -1.2660 -4.9406 0.4839 C.2 1 UNL1 0.4971 25 CL -3.1651 0.8093 2.1195 Cl 1 UNL1 -0.0656 26 N 3.1881 0.0825 0.5911 N.am 1 UNL1 -0.5466 27 N 5.0187 1.0843 1.5765 N.ar 1 UNL1 -0.3997 28 N 6.1599 1.7397 -0.8870 N.ar 1 UNL1 -0.2733 29 S -3.6245 2.7433 -0.4799 S.O2 1 UNL1 2.2449 30 H 1.1990 -1.4789 1.0144 H 1 UNL1 0.1711 31 H -0.8153 -0.6339 1.8422 H 1 UNL1 0.1740 32 H -1.4155 2.2093 -2.2057 H 1 UNL1 0.1932 33 H 0.5182 0.6877 -2.0437 H 1 UNL1 0.1868 34 H 0.8320 -1.8813 -2.0330 H 1 UNL1 0.1702 35 H 1.6859 -2.9663 -0.9353 H 1 UNL1 0.1607 36 H -1.3093 -2.2055 -0.6855 H 1 UNL1 0.1418 37 H -4.8616 0.6483 -0.5561 H 1 UNL1 0.1792 38 H -5.5691 1.7942 0.5894 H 1 UNL1 0.1982 39 H -5.8120 2.0064 -1.1432 H 1 UNL1 0.1952 40 H 0.5476 -3.9207 1.0299 H 1 UNL1 0.1779 41 H -0.9164 -3.0551 1.4934 H 1 UNL1 0.1668 42 H -1.3666 -3.6371 -2.5672 H 1 UNL1 0.1430 43 H 0.1359 -4.4596 -2.1541 H 1 UNL1 0.1487 44 H -2.6634 -5.0675 -1.1524 H 1 UNL1 0.1728 45 H -1.2949 -6.1594 -1.3098 H 1 UNL1 0.1747 46 H 4.5227 0.8432 -1.8077 H 1 UNL1 0.2259 47 H 6.6620 1.9880 2.4665 H 1 UNL1 0.1875 48 H 7.7208 2.5958 0.1889 H 1 UNL1 0.1909 @BOND 1 42 21 1 2 32 4 1 3 43 21 1 4 33 5 1 5 34 9 1 6 16 29 2 7 46 6 1 8 21 22 1 9 21 2 1 10 18 23 2 11 4 5 ar 12 4 12 ar 13 45 22 1 14 5 13 ar 15 44 22 1 16 39 10 1 17 9 35 1 18 9 2 1 19 9 1 1 20 22 24 1 21 28 6 ar 22 28 8 ar 23 6 15 ar 24 36 2 1 25 2 20 1 26 37 10 1 27 29 10 1 28 29 12 1 29 29 17 2 30 23 1 1 31 23 26 am 32 10 38 1 33 12 14 ar 34 13 1 1 35 13 3 ar 36 1 30 1 37 48 8 1 38 8 7 ar 39 15 26 1 40 15 27 ar 41 24 20 1 42 24 19 2 43 26 11 1 44 20 40 1 45 20 41 1 46 14 3 ar 47 14 25 1 48 3 31 1 49 7 27 ar 50 7 47 1