@MOLECULE DB03974 29 28 1 SMALL USER_CHARGES @ATOM 1 O1 4.0710 -3.4542 0.9647 O.2 1 noname -0.2496 2 C1 3.6941 -2.8956 -0.0881 C.2 1 noname 0.1437 3 O2 3.5611 -3.6142 -1.2232 O.3 1 noname -0.2140 4 C2 3.3979 -1.4659 -0.0902 C.3 1 noname 0.0912 5 N1 4.2757 -0.7878 -1.0425 N.3 1 noname -0.3194 6 C3 1.9391 -1.2480 -0.4968 C.3 1 noname -0.0283 7 C4 1.6286 0.2502 -0.4990 C.3 1 noname -0.0501 8 C5 0.1698 0.4681 -0.9056 C.3 1 noname -0.0401 9 C6 -0.1406 1.9663 -0.9078 C.3 1 noname 0.0023 10 N2 -1.4850 2.1672 -1.2824 N.3 1 noname -0.1252 11 C7 -1.7508 3.4499 -1.2843 C.2 1 noname -0.1456 12 N3 -2.9176 3.8587 -1.5959 N.2 1 noname -0.2746 13 N4 -0.8178 4.3126 -0.9661 N.3 1 noname -0.1344 14 H1 3.5856 -4.5507 -1.0138 H 1 noname 0.2213 15 H2 3.6068 -1.0745 0.9054 H 1 noname 0.0571 16 H3 5.1137 -1.2457 -1.3715 H 1 noname 0.1191 17 H4 4.0442 0.1387 -1.3715 H 1 noname 0.1191 18 H5 1.8451 -1.5903 -1.5274 H 1 noname 0.0288 19 H6 1.3245 -1.6955 0.2843 H 1 noname 0.0288 20 H7 1.7226 0.5925 0.5316 H 1 noname 0.0268 21 H8 2.2432 0.6977 -1.2801 H 1 noname 0.0268 22 H9 0.0759 0.1258 -1.9361 H 1 noname 0.0279 23 H10 -0.4447 0.0206 -0.1245 H 1 noname 0.0279 24 H11 -0.0695 2.3295 0.1175 H 1 noname 0.0432 25 H12 0.4511 2.4348 -1.6942 H 1 noname 0.0432 26 H13 -2.1778 1.4723 -1.5219 H 1 noname 0.1306 27 H14 -3.4453 4.0436 -0.7548 H 1 noname 0.1898 28 H15 0.1357 4.0030 -0.8434 H 1 noname 0.1267 29 H16 -1.0519 5.2874 -0.8434 H 1 noname 0.1267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 2 12 11 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 12 27 1 27 13 28 1 28 13 29 1 @SUBSTRUCTURE 1 noname 1