@MOLECULE DB01115 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6747 0.7925 -2.4439 O.2 1 noname -0.1444 2 N1 -1.9972 0.2165 -1.6912 N.2 1 noname -0.0134 3 O2 -2.4048 -0.8620 -1.1707 O.3 1 noname -0.1444 4 C1 -0.8179 0.6840 -1.3851 C.2 1 noname 0.0420 5 C2 0.0183 -0.0298 -0.4542 C.2 1 noname 0.0367 6 C3 -0.3571 1.9087 -1.9772 C.2 1 noname 0.0277 7 C4 1.3280 0.4613 -0.1472 C.2 1 noname -0.0257 8 C5 -0.3856 -1.2239 0.3163 C.3 1 noname 0.0507 9 C6 0.9447 2.3880 -1.6254 C.2 1 noname -0.0333 10 C7 1.8059 1.6790 -0.7285 C.2 1 noname -0.0255 11 C8 -1.7754 -1.2394 0.8055 C.2 1 noname 0.0726 12 C9 0.0124 -2.5110 -0.2796 C.2 1 noname 0.0726 13 C10 -2.5140 -2.3620 0.7680 C.2 1 noname -0.0548 14 C11 -2.3207 -0.0975 1.3040 C.2 1 noname 0.1060 15 C12 -0.8214 -3.5702 -0.2814 C.2 1 noname -0.0548 16 C13 1.2459 -2.6332 -0.8392 C.2 1 noname 0.1060 17 N2 -2.0392 -3.5117 0.2712 N.3 1 noname -0.0460 18 C14 -3.8506 -2.3276 1.2753 C.3 1 noname -0.0289 19 O3 -1.5925 0.7501 1.8641 O.2 1 noname -0.2570 20 O4 -3.6484 0.1204 1.1939 O.3 1 noname -0.2091 21 C15 -0.3928 -4.7908 -0.8908 C.3 1 noname -0.0289 22 O5 2.2007 -1.9558 -0.4012 O.2 1 noname -0.2570 23 O6 1.4391 -3.4860 -1.8677 O.3 1 noname -0.2091 24 C16 -4.2178 1.3126 1.7144 C.3 1 noname 0.0457 25 C17 2.7270 -3.6136 -2.4519 C.3 1 noname 0.0457 26 H1 -0.9816 2.4624 -2.6782 H 1 noname 0.0647 27 H2 1.9677 -0.0975 0.5358 H 1 noname 0.0626 28 H3 0.2182 -1.1124 1.2169 H 1 noname 0.0458 29 H4 1.2927 3.3268 -2.0561 H 1 noname 0.0623 30 H5 2.8010 2.0570 -0.4939 H 1 noname 0.0622 31 H6 -2.6072 -4.3458 0.3137 H 1 noname 0.1335 32 H7 -3.8258 -2.3283 2.3650 H 1 noname 0.0290 33 H8 -4.3495 -1.4245 0.9237 H 1 noname 0.0290 34 H9 -4.3953 -3.2039 0.9237 H 1 noname 0.0290 35 H10 -0.1388 -5.5141 -0.1159 H 1 noname 0.0290 36 H11 -1.1962 -5.1891 -1.5104 H 1 noname 0.0290 37 H12 0.4833 -4.5994 -1.5104 H 1 noname 0.0290 38 H13 -4.2012 1.2778 2.8037 H 1 noname 0.0536 39 H14 -3.6415 2.1711 1.3695 H 1 noname 0.0536 40 H15 -5.2477 1.4041 1.3695 H 1 noname 0.0536 41 H16 3.4773 -3.6879 -1.6648 H 1 noname 0.0536 42 H17 2.7585 -4.5110 -3.0698 H 1 noname 0.0536 43 H18 2.9338 -2.7397 -3.0698 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 7 10 2 10 8 11 1 11 8 12 1 12 9 10 1 13 11 13 2 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 13 18 1 19 14 19 2 20 14 20 1 21 15 21 1 22 15 17 1 23 16 22 2 24 16 23 1 25 20 24 1 26 23 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 17 31 1 33 18 32 1 34 18 33 1 35 18 34 1 36 21 35 1 37 21 36 1 38 21 37 1 39 24 38 1 40 24 39 1 41 24 40 1 42 25 41 1 43 25 42 1 44 25 43 1 @SUBSTRUCTURE 1 noname 1