@MOLECULE 50396310 46 50 1 SMALL USER_CHARGES @ATOM 1 F1 -5.1475 -1.4199 -6.2185 F 1 noname -0.1650 2 C1 -4.6548 -1.3760 -5.0152 C.2 1 noname 0.0272 3 C2 -3.3578 -0.8469 -4.7571 C.2 1 noname 0.0063 4 C3 -5.3872 -1.8560 -3.8874 C.2 1 noname -0.0066 5 C4 -2.7989 -0.7957 -3.4258 C.2 1 noname -0.0235 6 C5 -4.9154 -1.8378 -2.5407 C.2 1 noname -0.0407 7 C6 -1.4672 -0.2426 -3.2153 C.2 1 noname -0.0188 8 C7 -3.6162 -1.3006 -2.3340 C.2 1 noname -0.0488 9 C8 -0.9355 -0.1732 -1.8897 C.2 1 noname -0.0633 10 C9 -0.6268 0.2814 -4.2670 C.2 1 noname 0.0119 11 N1 0.2757 0.3850 -1.6905 N.3 1 noname -0.0999 12 C10 0.6404 0.8815 -4.0933 C.2 1 noname 0.0146 13 C11 0.9510 0.5393 -0.5357 C.2 1 noname -0.0949 14 C12 1.0051 0.8957 -2.7297 C.2 1 noname 0.0198 15 C13 0.5371 0.2134 0.7751 C.2 1 noname 0.0895 16 C14 2.1244 1.1647 -0.9545 C.2 1 noname 0.0720 17 N2 2.1384 1.3912 -2.2745 N.2 1 noname -0.1921 18 N3 1.3314 0.5444 1.8407 N.2 1 noname -0.2175 19 N4 -0.6407 -0.4631 0.9625 N.2 1 noname -0.2387 20 N5 3.0705 1.7426 -0.2068 N.3 1 noname 0.0261 21 C15 0.9519 0.1786 3.0910 C.2 1 noname 0.0978 22 C16 -1.0356 -0.8371 2.2042 C.2 1 noname 0.0700 23 C17 3.0083 3.0769 0.0642 C.2 1 noname -0.0431 24 N6 -0.2205 -0.5052 3.2426 N.2 1 noname -0.2315 25 N7 1.7104 0.4815 4.1532 N.3 1 noname -0.0770 26 C18 -2.2827 -1.5652 2.4188 C.3 1 noname 0.0698 27 N8 3.9809 3.7390 0.7067 N.3 1 noname -0.0211 28 C19 1.9461 3.9535 -0.1965 C.2 1 noname -0.0076 29 N9 3.5159 4.9176 0.9723 N.2 1 noname -0.3307 30 C20 2.2821 5.1104 0.4764 C.2 1 noname 0.0107 31 H1 -2.7779 -0.4713 -5.6002 H 1 noname 0.0659 32 H2 -6.3805 -2.2669 -4.0680 H 1 noname 0.0653 33 H3 -5.5161 -2.2146 -1.7130 H 1 noname 0.0623 34 H4 -3.2371 -1.2753 -1.3124 H 1 noname 0.0629 35 H5 -1.4634 -0.5529 -1.0148 H 1 noname 0.0802 36 H6 -0.9846 0.2175 -5.2947 H 1 noname 0.0630 37 H7 1.2536 1.2796 -4.9018 H 1 noname 0.0659 38 H8 3.8261 1.1757 0.1505 H 1 noname 0.1371 39 H9 2.7081 0.5957 4.0452 H 1 noname 0.1273 40 H10 1.2845 0.5957 5.0619 H 1 noname 0.1273 41 H11 -2.4626 -1.6702 3.4887 H 1 noname 0.0312 42 H12 -3.1070 -1.0159 1.9640 H 1 noname 0.0312 43 H13 -2.2096 -2.5530 1.9640 H 1 noname 0.0312 44 H14 4.9038 3.4074 0.9487 H 1 noname 0.1765 45 H15 1.0519 3.7743 -0.7934 H 1 noname 0.0670 46 H16 1.6820 6.0126 0.5946 H 1 noname 0.0857 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 7 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 1 15 12 14 1 16 13 15 1 17 13 16 2 18 14 17 2 19 15 18 2 20 15 19 1 21 16 20 1 22 16 17 1 23 18 21 1 24 19 22 2 25 20 23 1 26 21 24 2 27 21 25 1 28 22 26 1 29 22 24 1 30 23 27 1 31 23 28 2 32 27 29 1 33 28 30 1 34 29 30 2 35 3 31 1 36 4 32 1 37 6 33 1 38 8 34 1 39 9 35 1 40 10 36 1 41 12 37 1 42 20 38 1 43 25 39 1 44 25 40 1 45 26 41 1 46 26 42 1 47 26 43 1 48 27 44 1 49 28 45 1 50 30 46 1 @SUBSTRUCTURE 1 noname 1