@MOLECULE 14-hydroxy-BLAHe-15,16-dione 29 32 0 0 0 SMALL USER_CHARGES @ATOM 1 O 1.9126 -2.8871 0.0706 O.3 1 UNL111111111 -0.2599 2 O -0.5847 2.8967 -0.8571 O.2 1 UNL111111111 -0.2368 3 O -2.9389 2.8199 0.7131 O.2 1 UNL111111111 -0.2820 4 N -0.7541 -2.9698 -0.0244 N.4 1 UNL111111111 -0.5596 5 C -0.8352 -0.5198 -0.0508 C.3 1 UNL111111111 -0.1870 6 C -0.1605 0.6941 -0.0928 C.3 1 UNL111111111 -0.0926 7 C -0.1000 -1.7333 -0.0095 C.3 1 UNL111111111 0.4529 8 C 1.2512 0.7554 -0.0158 C.3 1 UNL111111111 -0.1236 9 C 1.9958 -0.4516 0.0527 C.3 1 UNL111111111 0.3747 10 C -2.3028 -0.5842 -0.0379 C.3 1 UNL111111111 0.4964 11 C 1.2969 -1.6765 0.0365 C.3 1 UNL111111111 -0.4678 12 C -0.9779 1.9188 -0.2790 C.2 1 UNL111111111 0.2164 13 C -3.0456 0.5403 0.0998 C.3 1 UNL111111111 -0.6205 14 C -2.8909 -1.8947 -0.1258 C.3 1 UNL111111111 -0.6717 15 C 1.9704 1.9894 0.0147 C.3 1 UNL111111111 -0.1068 16 C 3.4179 -0.4056 0.1329 C.3 1 UNL111111111 -0.3883 17 C -2.4188 1.8434 0.2381 C.2 1 UNL111111111 0.3298 18 C -2.1265 -3.0212 -0.1101 C.3 1 UNL111111111 0.1309 19 C 3.3354 2.0075 0.0943 C.3 1 UNL111111111 -0.2278 20 C 4.0726 0.7944 0.1509 C.3 1 UNL111111111 -0.1012 21 H -0.1916 -3.8091 -0.0017 H 1 UNL111111111 0.4449 22 H -4.1304 0.5195 0.1557 H 1 UNL111111111 0.2689 23 H -3.9738 -1.9603 -0.1903 H 1 UNL111111111 0.2737 24 H 1.4124 2.9301 -0.0275 H 1 UNL111111111 0.1934 25 H 3.9785 -1.3373 0.1852 H 1 UNL111111111 0.2161 26 H -2.5589 -4.0278 -0.1564 H 1 UNL111111111 0.1956 27 H 3.8792 2.9516 0.1170 H 1 UNL111111111 0.1994 28 H 5.1590 0.8421 0.2125 H 1 UNL111111111 0.1842 29 H 2.9017 -2.8080 0.0394 H 1 UNL111111111 0.3482 @BOND 1 2 12 2 2 12 6 1 3 12 17 1 4 23 14 1 5 26 18 1 6 14 18 1 7 14 10 1 8 18 4 1 9 6 5 1 10 6 8 1 11 5 10 1 12 5 7 1 13 10 13 1 14 24 15 1 15 4 7 1 16 4 21 1 17 8 15 1 18 8 9 1 19 7 11 1 20 15 19 1 21 11 9 1 22 11 1 1 23 29 1 1 24 9 16 1 25 19 27 1 26 19 20 1 27 13 22 1 28 13 17 1 29 16 20 1 30 16 25 1 31 20 28 1 32 17 3 2