@MOLECULE DB07236 32 35 1 SMALL USER_CHARGES @ATOM 1 O1 1.3692 0.1910 0.1056 O.3 1 noname -0.3284 2 N1 1.4877 1.4963 0.0860 N.2 1 noname -0.1437 3 C1 0.0597 -0.1133 0.0274 C.2 1 noname 0.0801 4 C2 0.2922 2.1159 -0.0256 C.2 1 noname 0.0893 5 C3 -0.6422 1.0992 -0.1034 C.2 1 noname 0.0462 6 C4 -0.5989 -1.3711 0.0819 C.2 1 noname 0.0423 7 C5 0.0523 3.4847 -0.0558 C.2 1 noname -0.0219 8 C6 -2.0530 1.1387 -0.2714 C.2 1 noname -0.0063 9 C7 -2.0179 -1.3477 -0.0928 C.2 1 noname 0.0214 10 C8 0.9009 4.3540 0.6196 C.2 1 noname -0.0155 11 C9 -1.0362 3.9841 -0.7613 C.2 1 noname -0.0215 12 C10 -2.7290 -0.1172 -0.2728 C.2 1 noname -0.0139 13 O2 -2.7027 -2.5111 -0.0881 O.3 1 noname -0.2836 14 C11 0.6610 5.7229 0.5894 C.2 1 noname -0.0414 15 C12 -1.2761 5.3529 -0.7915 C.2 1 noname -0.0349 16 C13 -0.4275 6.2223 -0.1162 C.2 1 noname -0.0195 17 C14 1.5097 6.5922 1.2647 C.2 1 noname -0.0371 18 C15 -0.6674 7.5911 -0.1464 C.2 1 noname -0.0166 19 C16 1.2698 7.9611 1.2345 C.2 1 noname -0.0275 20 C17 0.1812 8.4605 0.5290 C.2 1 noname 0.0030 21 O3 -0.0518 9.7899 0.4997 O.3 1 noname -0.2855 22 H1 -0.0491 -2.2975 0.2477 H 1 noname 0.0678 23 H2 -2.5874 2.0810 -0.3926 H 1 noname 0.0631 24 H3 1.7545 3.9624 1.1728 H 1 noname 0.0636 25 H4 -1.7017 3.3023 -1.2909 H 1 noname 0.0629 26 H5 -3.8097 -0.1371 -0.4140 H 1 noname 0.0650 27 H6 -2.8634 -2.7841 0.8181 H 1 noname 0.2181 28 H7 -2.1297 5.7445 -1.3448 H 1 noname 0.0629 29 H8 2.3633 6.2006 1.8180 H 1 noname 0.0630 30 H9 -1.5210 7.9827 -0.6996 H 1 noname 0.0656 31 H10 1.9352 8.6428 1.7641 H 1 noname 0.0650 32 H11 -0.1104 10.1244 1.3976 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 4 5 1 8 5 8 1 9 6 9 2 10 7 10 2 11 7 11 1 12 8 12 2 13 9 13 1 14 9 12 1 15 10 14 1 16 11 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 18 20 1 23 19 20 2 24 20 21 1 25 6 22 1 26 8 23 1 27 10 24 1 28 11 25 1 29 12 26 1 30 13 27 1 31 15 28 1 32 17 29 1 33 18 30 1 34 19 31 1 35 21 32 1 @SUBSTRUCTURE 1 noname 1