@MOLECULE 91618035 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 5.3499 -2.0794 2.9135 S 1 noname -0.0619 2 F1 8.3115 1.4333 -3.6572 F 1 noname -0.1426 3 F2 10.9569 1.5304 -3.6593 F 1 noname -0.1527 4 O1 6.6076 -1.7963 3.8705 O.2 1 noname -0.1933 5 O2 5.7325 -3.3260 1.9765 O.2 1 noname -0.1933 6 O3 6.2137 1.4189 -7.3019 O.2 1 noname -0.2869 7 O4 8.3334 2.4264 -8.3899 O.3 1 noname -0.2690 8 N1 5.1636 -0.6262 1.8883 N.3 1 noname 0.0093 9 N2 4.2149 -0.8901 -1.9337 N.3 1 noname -0.0652 10 N3 3.9738 0.3667 -3.9609 N.2 1 noname -0.2404 11 N4 5.8300 -0.9888 -3.4398 N.2 1 noname -0.2628 12 N5 3.9533 1.7527 -5.7807 N.3 1 noname -0.1065 13 C1 4.1764 0.0730 -0.8759 C.3 1 noname 0.0167 14 C2 3.2002 -0.4423 0.2249 C.3 1 noname -0.0230 15 C3 5.6594 0.2808 -0.4154 C.3 1 noname -0.0230 16 C4 3.7421 -0.1938 1.6485 C.3 1 noname 0.0176 17 C5 6.0734 -0.7036 0.6960 C.3 1 noname 0.0176 18 C6 3.8625 -2.4874 3.9362 C.3 1 noname 0.0604 19 C7 4.6028 -0.5254 -3.1536 C.2 1 noname 0.0965 20 C8 4.6409 0.8810 -5.0239 C.2 1 noname 0.0740 21 C9 6.5411 -0.4848 -4.4544 C.2 1 noname 0.0469 22 C10 6.0090 0.5507 -5.2563 C.2 1 noname -0.0051 23 C11 6.8088 1.2152 -6.2196 C.2 1 noname 0.0963 24 C12 8.1878 1.6409 -6.0569 C.2 1 noname 0.0718 25 C13 8.9059 2.1757 -7.1707 C.2 1 noname 0.0452 26 C14 8.8916 1.5927 -4.8160 C.2 1 noname 0.1104 27 C15 10.2878 2.4712 -7.0681 C.2 1 noname -0.0075 28 C16 10.2908 1.7747 -4.7553 C.2 1 noname 0.0657 29 C17 10.9810 2.2346 -5.8826 C.2 1 noname 0.0279 30 C18 7.8543 3.7807 -8.4612 C.3 1 noname 0.0423 31 H1 3.7834 1.0490 -1.2162 H 1 noname 0.0470 32 H2 2.2309 0.0821 0.1571 H 1 noname 0.0296 33 H3 2.9752 -1.5166 0.1125 H 1 noname 0.0296 34 H4 5.7864 1.2924 -0.0610 H 1 noname 0.0296 35 H5 6.3521 0.1504 -1.2373 H 1 noname 0.0296 36 H6 3.0282 -0.7027 2.2778 H 1 noname 0.0445 37 H7 3.6434 0.8666 1.9210 H 1 noname 0.0445 38 H8 6.0506 -1.6954 0.2289 H 1 noname 0.0445 39 H9 7.1132 -0.5111 0.9973 H 1 noname 0.0445 40 H10 4.2030 -1.8365 -1.7002 H 1 noname 0.1315 41 H11 2.9774 -2.5620 3.3034 H 1 noname 0.0440 42 H12 3.7104 -1.7084 4.6833 H 1 noname 0.0440 43 H13 4.0243 -3.4404 4.4399 H 1 noname 0.0440 44 H14 7.4943 -0.8311 -4.5636 H 1 noname 0.0849 45 H15 3.0615 1.8645 -5.4159 H 1 noname 0.1258 46 H16 3.8915 1.4148 -6.6879 H 1 noname 0.1258 47 H17 10.7770 2.8742 -7.8686 H 1 noname 0.0651 48 H18 11.9851 2.4242 -5.8373 H 1 noname 0.0655 49 H19 7.4041 3.9558 -9.4383 H 1 noname 0.0535 50 H20 7.1086 3.9437 -7.6831 H 1 noname 0.0535 51 H21 8.6871 4.4689 -8.3163 H 1 noname 0.0535 @BOND 1 1 4 2 2 1 5 2 3 1 8 1 4 1 18 1 5 2 26 1 6 3 28 1 7 6 23 2 8 7 25 1 9 7 30 1 10 8 16 1 11 8 17 1 12 9 13 1 13 9 19 1 14 9 40 1 15 10 19 1 16 10 20 2 17 11 19 2 18 11 21 1 19 12 20 1 20 12 45 1 21 12 46 1 22 13 14 1 23 13 15 1 24 13 31 1 25 14 16 1 26 14 32 1 27 14 33 1 28 15 17 1 29 15 34 1 30 15 35 1 31 16 36 1 32 16 37 1 33 17 38 1 34 17 39 1 35 18 41 1 36 18 42 1 37 18 43 1 38 20 22 1 39 21 22 2 40 21 44 1 41 22 23 1 42 23 24 1 43 24 25 2 44 24 26 1 45 25 27 1 46 26 28 2 47 27 29 2 48 27 47 1 49 28 29 1 50 29 48 1 51 30 49 1 52 30 50 1 53 30 51 1 @SUBSTRUCTURE 1 noname 1