@MOLECULE 91826927 44 46 1 SMALL USER_CHARGES @ATOM 1 F1 12.4331 3.3983 0.5923 F 1 noname -0.1636 2 O1 7.6799 -0.5469 1.0118 O.2 1 noname -0.2978 3 N1 0.6912 0.4644 -0.4205 N.3 1 noname -0.2977 4 N2 2.8429 0.2951 1.4483 N.3 1 noname -0.3004 5 C1 1.3511 -0.8023 -0.1454 C.3 1 noname 0.0225 6 C2 1.3112 -1.5292 -1.4855 C.3 1 noname -0.0351 7 C3 2.8060 -0.5438 0.2514 C.3 1 noname 0.0139 8 C4 -0.5058 0.0353 -1.1526 C.3 1 noname -0.0013 9 C5 -0.0559 -1.1192 -2.0443 C.3 1 noname -0.0389 10 C6 0.2935 1.0904 0.8394 C.3 1 noname 0.0114 11 C7 1.5250 1.0780 1.8560 C.3 1 noname 0.0111 12 C8 3.9579 1.2356 1.3499 C.3 1 noname -0.0012 13 C9 5.2709 0.4594 1.2304 C.3 1 noname -0.0331 14 C10 6.4377 1.4438 1.1274 C.3 1 noname 0.0120 15 C11 7.6907 0.7031 1.0133 C.2 1 noname 0.0921 16 C12 8.8956 1.3878 0.9064 C.2 1 noname -0.0220 17 C13 10.0885 0.6826 0.7978 C.2 1 noname -0.0020 18 C14 8.9076 2.7778 0.9080 C.2 1 noname -0.0020 19 C15 11.2934 1.3674 0.6908 C.2 1 noname 0.0043 20 C16 10.1124 3.4625 0.8011 C.2 1 noname 0.0043 21 C17 11.3053 2.7573 0.6925 C.2 1 noname 0.0407 22 H1 0.7729 -1.3620 0.5898 H 1 noname 0.0480 23 H2 1.3262 -2.6057 -1.3154 H 1 noname 0.0283 24 H3 2.1036 -1.1548 -2.1336 H 1 noname 0.0283 25 H4 3.3005 -1.4930 0.4576 H 1 noname 0.0446 26 H5 3.3203 -0.0357 -0.5643 H 1 noname 0.0446 27 H6 -1.2551 -0.3219 -0.4462 H 1 noname 0.0430 28 H7 -0.9845 0.8549 -1.6885 H 1 noname 0.0430 29 H8 -0.7540 -1.9501 -1.9426 H 1 noname 0.0280 30 H9 0.0599 -0.8287 -3.0884 H 1 noname 0.0280 31 H10 -0.5405 0.5381 1.2722 H 1 noname 0.0444 32 H11 -0.1123 2.0888 0.6759 H 1 noname 0.0444 33 H12 1.1859 0.7345 2.8333 H 1 noname 0.0443 34 H13 1.8443 2.1158 1.9518 H 1 noname 0.0443 35 H14 3.8261 1.8645 0.4694 H 1 noname 0.0430 36 H15 3.9854 1.8610 2.2422 H 1 noname 0.0430 37 H16 5.2433 -0.1660 0.3380 H 1 noname 0.0284 38 H17 5.4027 -0.1694 2.1108 H 1 noname 0.0284 39 H18 6.3059 2.0726 0.2469 H 1 noname 0.0350 40 H19 6.4653 2.0691 2.0197 H 1 noname 0.0350 41 H20 10.0797 -0.3373 0.7965 H 1 noname 0.0631 42 H21 8.0322 3.2952 0.9877 H 1 noname 0.0631 43 H22 12.1687 0.8499 0.6111 H 1 noname 0.0653 44 H23 10.1212 4.4825 0.8023 H 1 noname 0.0653 @BOND 1 1 21 1 2 2 15 2 3 3 5 1 4 3 8 1 5 3 10 1 6 4 7 1 7 4 11 1 8 4 12 1 9 5 6 1 10 5 7 1 11 5 22 1 12 6 9 1 13 6 23 1 14 6 24 1 15 7 25 1 16 7 26 1 17 8 9 1 18 8 27 1 19 8 28 1 20 9 29 1 21 9 30 1 22 10 11 1 23 10 31 1 24 10 32 1 25 11 33 1 26 11 34 1 27 12 13 1 28 12 35 1 29 12 36 1 30 13 14 1 31 13 37 1 32 13 38 1 33 14 15 1 34 14 39 1 35 14 40 1 36 15 16 1 37 16 17 2 38 16 18 1 39 17 19 1 40 17 41 1 41 18 20 2 42 18 42 1 43 19 21 2 44 19 43 1 45 20 21 1 46 20 44 1 @SUBSTRUCTURE 1 noname 1