@MOLECULE DB02194 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 2.5248 -1.1500 1.0035 O.2 1 noname -0.2657 2 C1 1.7157 -0.4429 0.3647 C.2 1 noname 0.1236 3 N1 0.3400 -0.2201 0.5822 N.3 1 noname 0.1074 4 C2 1.9384 0.4331 -0.8844 C.3 1 noname 0.2372 5 C3 -0.0988 0.7789 -0.1892 C.2 1 noname 0.0347 6 C4 -0.4962 -0.9132 1.3759 C.2 1 noname -0.0054 7 O2 3.1075 1.2185 -0.7074 O.3 1 noname -0.3618 8 N2 0.7913 1.2089 -0.9945 N.2 1 noname -0.2097 9 C5 2.0837 -0.4548 -2.1444 C.3 1 noname 0.0312 10 C6 -1.4004 1.1763 -0.0988 C.2 1 noname 0.0613 11 C7 -1.7884 -0.5419 1.3893 C.2 1 noname 0.0088 12 C8 2.2936 0.3922 -3.3150 C.2 1 noname -0.0646 13 N3 -2.1919 0.4952 0.6688 N.2 1 noname -0.2143 14 C9 -1.8771 2.3098 -0.8287 C.3 1 noname 0.0181 15 C10 -2.6844 -1.2324 2.1443 C.2 1 noname -0.0418 16 C11 1.3924 0.3518 -4.3725 C.2 1 noname -0.0466 17 C12 3.3945 1.2388 -3.3720 C.2 1 noname -0.0466 18 C13 -2.3625 1.8778 -2.1361 C.2 1 noname -0.0523 19 C14 -4.0208 -0.8505 2.1596 C.2 1 noname -0.0239 20 C15 -2.2637 -2.3202 2.9005 C.2 1 noname -0.0239 21 C16 1.5921 1.1581 -5.4870 C.2 1 noname -0.0310 22 C17 3.5943 2.0451 -4.4864 C.2 1 noname -0.0310 23 C18 -1.7838 2.3836 -3.2943 C.2 1 noname -0.0555 24 C19 -3.4035 0.9607 -2.2226 C.2 1 noname -0.0555 25 C20 -4.9365 -1.5562 2.9313 C.2 1 noname -0.0237 26 C21 -3.1794 -3.0259 3.6722 C.2 1 noname -0.0237 27 C22 2.6931 2.0048 -5.5439 C.2 1 noname -0.0018 28 C23 -2.2460 1.9723 -4.5390 C.2 1 noname -0.0601 29 C24 -3.8657 0.5494 -3.4673 C.2 1 noname -0.0601 30 C25 -4.5158 -2.6440 3.6876 C.2 1 noname 0.0077 31 O3 2.8871 2.7879 -6.6264 O.3 1 noname -0.2861 32 C26 -3.2869 1.0552 -4.6255 C.2 1 noname -0.0615 33 O4 -5.4052 -3.3294 4.4370 O.3 1 noname -0.2850 34 H1 -0.1403 -1.7440 1.9851 H 1 noname 0.0784 35 H2 3.2774 1.3327 0.2305 H 1 noname 0.2136 36 H3 2.9966 -1.0404 -2.0353 H 1 noname 0.0371 37 H4 1.1305 -0.9569 -2.3094 H 1 noname 0.0371 38 H5 -2.7361 2.6922 -0.2774 H 1 noname 0.0383 39 H6 -1.0123 2.9501 -1.0028 H 1 noname 0.0383 40 H7 0.5290 -0.3121 -4.3278 H 1 noname 0.0626 41 H8 4.1012 1.2704 -2.5427 H 1 noname 0.0626 42 H9 -4.3507 0.0025 1.5666 H 1 noname 0.0630 43 H10 -1.2157 -2.6197 2.8885 H 1 noname 0.0630 44 H11 0.8854 1.1265 -6.3162 H 1 noname 0.0650 45 H12 4.4576 2.7090 -4.5311 H 1 noname 0.0650 46 H13 -0.9675 3.1028 -3.2264 H 1 noname 0.0625 47 H14 -3.8573 0.5641 -1.3144 H 1 noname 0.0625 48 H15 -5.9845 -1.2567 2.9433 H 1 noname 0.0650 49 H16 -2.8495 -3.8789 4.2652 H 1 noname 0.0650 50 H17 -1.7922 2.3689 -5.4472 H 1 noname 0.0622 51 H18 -4.6819 -0.1698 -3.5352 H 1 noname 0.0622 52 H19 3.0257 2.2362 -7.3997 H 1 noname 0.2181 53 H20 -3.6494 0.7326 -5.6016 H 1 noname 0.0622 54 H21 -5.2180 -3.1852 5.3675 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 8 2 11 6 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 12 17 1 19 14 18 1 20 15 19 2 21 15 20 1 22 16 21 1 23 17 22 2 24 18 23 2 25 18 24 1 26 19 25 1 27 20 26 2 28 21 27 2 29 22 27 1 30 23 28 1 31 24 29 2 32 25 30 2 33 26 30 1 34 27 31 1 35 28 32 2 36 29 32 1 37 30 33 1 38 6 34 1 39 7 35 1 40 9 36 1 41 9 37 1 42 14 38 1 43 14 39 1 44 16 40 1 45 17 41 1 46 19 42 1 47 20 43 1 48 21 44 1 49 22 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 28 50 1 55 29 51 1 56 31 52 1 57 32 53 1 58 33 54 1 @SUBSTRUCTURE 1 noname 1