@MOLECULE 111666 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 -0.0912 -1.3725 -2.8020 S 1 noname 0.0466 2 O1 0.8509 -0.1968 -3.3712 O.2 1 noname -0.1911 3 O2 -0.4709 -2.3578 -4.0176 O.2 1 noname -0.1911 4 C1 -1.6435 -0.6344 -2.0793 C.3 1 noname 0.0755 5 C2 0.8355 -2.3324 -1.5018 C.3 1 noname 0.0755 6 C3 -1.4782 -0.3523 -0.5590 C.3 1 noname 0.0208 7 C4 -0.0211 -2.4163 -0.2158 C.3 1 noname 0.0208 8 N1 -0.4996 -1.1175 0.1907 N.3 1 noname -0.1393 9 C5 0.1355 -0.5656 1.2611 C.2 1 noname 0.0603 10 N2 1.3759 -0.0397 1.0066 N.2 1 noname -0.2393 11 C6 -0.3972 -0.6076 2.5882 C.2 1 noname 0.0237 12 C7 2.1855 0.4326 1.9924 C.2 1 noname 0.0416 13 C8 -1.5830 -1.0831 2.8674 C.1 1 noname -0.0096 14 C9 0.4622 -0.1155 3.5960 C.2 1 noname 0.0328 15 N3 1.6996 0.3714 3.2638 N.2 1 noname -0.2634 16 C10 -2.6682 -1.5143 3.1030 C.1 1 noname -0.0258 17 C11 0.0322 -0.1258 4.9912 C.3 1 noname 0.0472 18 C12 -3.8314 -1.9764 3.3507 C.2 1 noname -0.0258 19 C13 0.4446 -1.4474 5.6424 C.3 1 noname -0.0597 20 C14 -4.6987 -2.3223 2.2737 C.2 1 noname 0.0130 21 C15 -4.2529 -2.1427 4.7084 C.2 1 noname -0.0242 22 N4 -5.9442 -2.8172 2.5951 N.2 1 noname -0.2633 23 C16 -5.5508 -2.6585 5.0111 C.2 1 noname -0.0315 24 C17 -6.3818 -2.9899 3.9006 C.2 1 noname 0.0174 25 N5 -7.6099 -3.4780 4.1223 N.3 1 noname -0.1209 26 H1 -1.8034 0.3592 -2.4980 H 1 noname 0.0484 27 H2 -2.4448 -1.3728 -2.1068 H 1 noname 0.0484 28 H3 0.9340 -3.3731 -1.8104 H 1 noname 0.0484 29 H4 1.7154 -1.7721 -1.1854 H 1 noname 0.0484 30 H5 -1.1111 0.6708 -0.4773 H 1 noname 0.0520 31 H6 -2.4234 -0.6310 -0.0931 H 1 noname 0.0520 32 H7 -0.9191 -2.9859 -0.4552 H 1 noname 0.0520 33 H8 0.6317 -2.7429 0.5937 H 1 noname 0.0520 34 H9 3.1731 0.8393 1.7747 H 1 noname 0.1062 35 H10 0.5899 0.6715 5.4826 H 1 noname 0.0329 36 H11 -1.0572 -0.0954 4.9694 H 1 noname 0.0329 37 H12 0.4123 -1.3438 6.7270 H 1 noname 0.0234 38 H13 -0.2419 -2.2351 5.3320 H 1 noname 0.0234 39 H14 1.4573 -1.7049 5.3320 H 1 noname 0.0234 40 H15 -4.4157 -2.2107 1.2270 H 1 noname 0.0853 41 H16 -3.5781 -1.8735 5.5210 H 1 noname 0.0637 42 H17 -5.8903 -2.7924 6.0382 H 1 noname 0.0656 43 H18 -8.3958 -2.8492 4.2058 H 1 noname 0.1257 44 H19 -7.7497 -4.4748 4.2058 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 3 17 14 17 1 18 14 15 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 4 26 1 29 4 27 1 30 5 28 1 31 5 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 12 34 1 37 17 35 1 38 17 36 1 39 19 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 23 42 1 45 25 43 1 46 25 44 1 @SUBSTRUCTURE 1 noname 1