@MOLECULE 91826928 44 46 1 SMALL USER_CHARGES @ATOM 1 F1 9.9467 0.2039 7.2148 F 1 noname -0.1636 2 O1 6.0652 0.8384 2.4332 O.2 1 noname -0.2978 3 N1 -0.5427 -1.1142 -0.1324 N.3 1 noname -0.2977 4 N2 1.3220 -0.4179 1.9650 N.3 1 noname -0.3004 5 C1 0.9105 -0.8581 -0.4096 C.3 1 noname 0.0225 6 C2 1.2471 -1.7889 -1.5814 C.3 1 noname -0.0351 7 C3 1.8603 -1.1630 0.7938 C.3 1 noname 0.0139 8 C4 -0.8286 -2.5218 -0.4728 C.3 1 noname -0.0013 9 C5 0.0823 -2.7813 -1.6831 C.3 1 noname -0.0389 10 C6 -1.0652 -0.6398 1.2019 C.3 1 noname 0.0114 11 C7 -0.0350 -0.8379 2.3601 C.3 1 noname 0.0111 12 C8 2.2300 -0.5727 3.1003 C.3 1 noname -0.0012 13 C9 3.6070 -0.0172 2.7315 C.3 1 noname -0.0331 14 C10 4.5572 -0.1792 3.9197 C.3 1 noname 0.0120 15 C11 5.8713 0.3510 3.5678 C.2 1 noname 0.0921 16 C12 6.9067 0.3136 4.4944 C.2 1 noname -0.0220 17 C13 8.1578 0.8183 4.1593 C.2 1 noname -0.0020 18 C14 6.6911 -0.2285 5.7560 C.2 1 noname -0.0020 19 C15 9.1932 0.7809 5.0859 C.2 1 noname 0.0043 20 C16 7.7265 -0.2658 6.6826 C.2 1 noname 0.0043 21 C17 8.9776 0.2389 6.3476 C.2 1 noname 0.0407 22 H1 1.0333 0.1871 -0.7139 H 1 noname 0.0480 23 H2 1.3102 -1.2071 -2.5010 H 1 noname 0.0283 24 H3 2.1965 -2.2822 -1.3728 H 1 noname 0.0283 25 H4 1.8465 -2.2321 1.0058 H 1 noname 0.0446 26 H5 2.8820 -0.8686 0.5541 H 1 noname 0.0446 27 H6 -1.8713 -2.6178 -0.7757 H 1 noname 0.0430 28 H7 -0.5659 -3.1605 0.3705 H 1 noname 0.0430 29 H8 -0.4733 -2.5963 -2.6024 H 1 noname 0.0280 30 H9 0.4258 -3.8149 -1.7247 H 1 noname 0.0280 31 H10 -1.9868 -1.1705 1.4407 H 1 noname 0.0444 32 H11 -1.1929 0.4398 1.1222 H 1 noname 0.0444 33 H12 -0.3533 -0.2654 3.2313 H 1 noname 0.0443 34 H13 0.0188 -1.8995 2.6012 H 1 noname 0.0443 35 H14 1.8358 -0.0272 3.9578 H 1 noname 0.0430 36 H15 2.3200 -1.6294 3.3521 H 1 noname 0.0430 37 H16 3.5170 1.0395 2.4798 H 1 noname 0.0284 38 H17 4.0011 -0.5627 1.8741 H 1 noname 0.0284 39 H18 4.1631 0.3663 4.7771 H 1 noname 0.0350 40 H19 4.6473 -1.2359 4.1715 H 1 noname 0.0350 41 H20 8.3160 1.2161 3.2335 H 1 noname 0.0631 42 H21 5.7731 -0.5988 6.0019 H 1 noname 0.0631 43 H22 10.1112 1.1513 4.8400 H 1 noname 0.0653 44 H23 7.5683 -0.6636 7.6084 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