@MOLECULE 125413 49 51 1 SMALL USER_CHARGES @ATOM 1 F1 5.6409 -4.6693 0.1071 F 1 noname -0.1465 2 C1 4.4241 -4.2200 0.0066 C.2 1 noname 0.0784 3 C2 3.3319 -5.0513 -0.3863 C.2 1 noname 0.0788 4 C3 4.0847 -2.8553 0.2826 C.2 1 noname 0.0229 5 O1 3.5607 -6.3521 -0.6658 O.3 1 noname -0.2346 6 N1 2.0499 -4.5567 -0.4870 N.2 1 noname -0.2146 7 C4 2.7470 -2.3357 0.1785 C.2 1 noname 0.0044 8 C5 3.4189 -7.1227 0.5185 C.3 1 noname 0.0441 9 C6 1.7471 -3.2487 -0.2185 C.2 1 noname 0.0026 10 N2 2.4831 -1.0201 0.4555 N.3 1 noname 0.0172 11 C7 1.5196 -0.0221 0.5335 C.2 1 noname 0.0705 12 N3 2.2578 1.0631 0.9275 N.2 1 noname -0.2221 13 C8 0.0863 0.1706 0.3326 C.2 1 noname -0.0040 14 C9 1.7602 2.3150 1.1484 C.2 1 noname 0.0697 15 C10 -0.9538 -0.7255 -0.0672 C.2 1 noname 0.0825 16 C11 -0.4054 1.4971 0.5729 C.2 1 noname 0.0052 17 O2 2.5892 3.3077 1.5354 O.3 1 noname -0.2382 18 C12 0.3891 2.5769 0.9753 C.2 1 noname -0.0119 19 N4 -2.2590 -0.2938 -0.1872 N.2 1 noname -0.2186 20 N5 -0.7070 -2.0283 -0.3440 N.2 1 noname -0.2399 21 C13 3.1018 3.9703 0.3888 C.3 1 noname 0.0785 22 C14 -3.2621 -1.1204 -0.5636 C.2 1 noname 0.0962 23 C15 -1.6869 -2.8912 -0.7253 C.2 1 noname 0.0684 24 C16 4.0413 5.0954 0.8274 C.3 1 noname 0.0703 25 N6 -2.9555 -2.4182 -0.8289 N.2 1 noname -0.2288 26 N7 -4.5206 -0.6731 -0.6718 N.3 1 noname -0.0772 27 C17 -1.3826 -4.2893 -1.0155 C.3 1 noname 0.0696 28 O3 4.5539 5.7580 -0.3192 O.3 1 noname -0.3821 29 C18 5.4259 6.8022 0.0879 C.3 1 noname 0.0357 30 H1 4.8835 -2.1789 0.5868 H 1 noname 0.0672 31 H2 3.4489 -8.1830 0.2678 H 1 noname 0.0535 32 H3 4.2332 -6.8883 1.2041 H 1 noname 0.0535 33 H4 2.4658 -6.8883 0.9926 H 1 noname 0.0535 34 H5 0.7086 -2.9339 -0.3211 H 1 noname 0.0857 35 H6 3.3733 -0.6158 0.7088 H 1 noname 0.1358 36 H7 -1.4678 1.7010 0.4390 H 1 noname 0.0632 37 H8 -0.0360 3.5662 1.1443 H 1 noname 0.0667 38 H9 3.6938 3.2224 -0.1388 H 1 noname 0.0596 39 H10 2.2370 4.4225 -0.0967 H 1 noname 0.0596 40 H11 3.4493 5.8432 1.3550 H 1 noname 0.0590 41 H12 4.9061 4.6431 1.3128 H 1 noname 0.0590 42 H13 -4.7020 0.3196 -0.7125 H 1 noname 0.1273 43 H14 -5.2879 -1.3287 -0.7125 H 1 noname 0.1273 44 H15 -1.2634 -4.8369 -0.0806 H 1 noname 0.0312 45 H16 -2.1982 -4.7267 -1.5913 H 1 noname 0.0312 46 H17 -0.4590 -4.3482 -1.5913 H 1 noname 0.0312 47 H18 5.4601 6.8432 1.1766 H 1 noname 0.0529 48 H19 6.4265 6.6120 -0.3002 H 1 noname 0.0529 49 H20 5.0603 7.7529 -0.3002 H 1 noname 0.0529 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 18 1 22 17 21 1 23 19 22 1 24 20 23 2 25 21 24 1 26 22 25 2 27 22 26 1 28 23 27 1 29 23 25 1 30 24 28 1 31 28 29 1 32 4 30 1 33 8 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 10 35 1 38 16 36 1 39 18 37 1 40 21 38 1 41 21 39 1 42 24 40 1 43 24 41 1 44 26 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 49 29 47 1 50 29 48 1 51 29 49 1 @SUBSTRUCTURE 1 noname 1