@MOLECULE 125303 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 3.9862 -6.4000 0.2080 O.3 1 noname -0.2487 2 C1 3.7904 -5.0874 0.4554 C.2 1 noname 0.0328 3 C2 2.9040 -6.9032 -0.5614 C.3 1 noname 0.0440 4 N1 4.2850 -4.1599 -0.4369 N.2 1 noname -0.2277 5 C3 3.0849 -4.7094 1.6211 C.2 1 noname 0.0028 6 C4 4.1343 -2.7915 -0.2691 C.2 1 noname 0.0078 7 C5 2.9320 -3.3081 1.7904 C.2 1 noname -0.0264 8 C6 3.4254 -2.3086 0.8957 C.2 1 noname -0.0101 9 N2 3.2366 -0.9501 1.1284 N.3 1 noname 0.0161 10 C7 2.7148 0.0708 1.9437 C.2 1 noname 0.0750 11 N3 3.0845 1.1969 1.2493 N.2 1 noname -0.2294 12 C8 1.9676 0.2295 3.1935 C.2 1 noname 0.0038 13 C9 2.7965 2.4529 1.6558 C.2 1 noname 0.0966 14 C10 1.4476 -0.7203 4.1301 C.2 1 noname 0.0837 15 C11 1.7085 1.5837 3.5450 C.2 1 noname 0.0453 16 N4 2.1070 2.6504 2.8058 N.2 1 noname -0.2539 17 N5 3.1922 3.5023 0.9225 N.3 1 noname -0.0622 18 N6 0.7590 -0.3173 5.2657 N.2 1 noname -0.2165 19 N7 1.6189 -2.0458 3.9248 N.2 1 noname -0.2379 20 C12 2.1882 3.8277 -0.0125 C.3 1 noname -0.0059 21 C13 4.3823 3.1769 0.2401 C.3 1 noname -0.0059 22 C14 0.2617 -1.2115 6.1604 C.2 1 noname 0.0969 23 C15 1.1267 -2.9623 4.8125 C.2 1 noname 0.0691 24 N8 0.4534 -2.5414 5.9211 N.2 1 noname -0.2271 25 N9 -0.3999 -0.7979 7.2498 N.3 1 noname -0.0771 26 C16 1.3218 -4.3894 4.5735 C.3 1 noname 0.0696 27 H1 2.1222 -7.2668 0.1055 H 1 noname 0.0535 28 H2 2.5043 -6.1076 -1.1901 H 1 noname 0.0535 29 H3 3.2548 -7.7216 -1.1901 H 1 noname 0.0535 30 H4 2.6916 -5.4379 2.3301 H 1 noname 0.0667 31 H5 4.5552 -2.1239 -1.0209 H 1 noname 0.0857 32 H6 2.3936 -2.9734 2.6771 H 1 noname 0.0641 33 H7 3.6842 -0.4960 0.3450 H 1 noname 0.1358 34 H8 1.1594 1.8235 4.4556 H 1 noname 0.0849 35 H9 1.2812 4.1216 0.5158 H 1 noname 0.0399 36 H10 2.5279 4.6531 -0.6380 H 1 noname 0.0399 37 H11 1.9792 2.9598 -0.6380 H 1 noname 0.0399 38 H12 5.1687 2.9618 0.9635 H 1 noname 0.0399 39 H13 4.2143 2.3001 -0.3854 H 1 noname 0.0399 40 H14 4.6838 4.0170 -0.3854 H 1 noname 0.0399 41 H15 0.0984 -0.6420 8.1144 H 1 noname 0.1273 42 H16 -1.3968 -0.6420 7.2064 H 1 noname 0.1273 43 H17 1.3931 -4.9111 5.5279 H 1 noname 0.0312 44 H18 0.4772 -4.7817 4.0072 H 1 noname 0.0312 45 H19 2.2407 -4.5407 4.0072 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 13 17 1 18 14 18 2 19 14 19 1 20 15 16 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 3 27 1 30 3 28 1 31 3 29 1 32 5 30 1 33 6 31 1 34 7 32 1 35 9 33 1 36 15 34 1 37 20 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 @SUBSTRUCTURE 1 noname 1