@MOLECULE 76963374 53 55 1 SMALL USER_CHARGES @ATOM 1 F1 6.0685 -2.4158 -4.5922 F 1 noname -0.1658 2 N1 4.3247 -0.5964 3.6246 N.3 1 noname -0.1238 3 N2 1.7826 -1.5785 -0.0431 N.2 1 noname -0.2557 4 N3 4.1797 -0.4338 5.8326 N.2 1 noname -0.2630 5 N4 3.7542 0.0089 11.8540 N.3 1 noname -0.0541 6 N5 2.8963 0.8694 4.5588 N.3 1 noname -0.1330 7 N6 4.1706 -2.1596 12.0346 N.2 1 noname -0.2472 8 C1 3.7784 -0.0755 -0.0538 C.3 1 noname 0.0632 9 C2 4.4305 -0.6496 1.2404 C.3 1 noname -0.0277 10 C3 3.8011 -0.0249 2.4755 C.3 1 noname 0.0033 11 C4 4.4006 -0.7115 -1.2548 C.2 1 noname -0.0540 12 C5 2.2888 -0.2867 -0.0771 C.2 1 noname 0.0037 13 C6 5.1052 0.1192 -2.2043 C.2 1 noname -0.0382 14 C7 4.2912 -2.1366 -1.4800 C.2 1 noname -0.0382 15 C8 1.3895 0.8295 -0.1049 C.2 1 noname -0.0274 16 C9 4.2390 -0.4060 8.1091 C.3 1 noname -0.0281 17 C10 3.7143 0.2526 9.3936 C.3 1 noname 0.0241 18 C11 3.5799 0.1930 6.8843 C.3 1 noname 0.0422 19 C12 3.8090 -0.0625 4.6802 C.2 1 noname -0.1404 20 C13 5.6887 -0.4707 -3.3602 C.2 1 noname -0.0073 21 C14 4.8562 -2.7431 -2.6345 C.2 1 noname -0.0073 22 C15 0.0105 0.5191 -0.0984 C.2 1 noname -0.0429 23 C16 5.5385 -1.8805 -3.5315 C.2 1 noname 0.0224 24 C17 3.9964 -0.4950 10.6357 C.2 1 noname -0.0718 25 C18 0.4551 -1.9227 -0.0543 C.2 1 noname -0.0046 26 C19 -0.4575 -0.8337 -0.0828 C.2 1 noname -0.0339 27 C20 4.3906 -1.8353 10.7626 C.2 1 noname 0.0017 28 C21 3.7960 -1.0462 12.6887 C.2 1 noname -0.0634 29 H1 4.0046 1.0124 -0.0368 H 1 noname 0.0418 30 H2 4.2911 -1.7303 1.2687 H 1 noname 0.0290 31 H3 5.5058 -0.4718 1.2449 H 1 noname 0.0290 32 H4 2.7225 -0.1800 2.4517 H 1 noname 0.0433 33 H5 3.9538 1.0543 2.4867 H 1 noname 0.0433 34 H6 5.2868 -0.4736 3.6372 H 1 noname 0.1306 35 H7 5.1838 1.1239 -2.0466 H 1 noname 0.0626 36 H8 3.8004 -2.7156 -0.7987 H 1 noname 0.0626 37 H9 1.7254 1.7923 -0.1280 H 1 noname 0.0641 38 H10 4.0390 -1.4770 8.1420 H 1 noname 0.0289 39 H11 5.3236 -0.3183 8.0456 H 1 noname 0.0289 40 H12 2.6405 0.4177 9.3048 H 1 noname 0.0330 41 H13 4.0907 1.2710 9.4897 H 1 noname 0.0330 42 H14 2.5163 -0.0454 6.8908 H 1 noname 0.0515 43 H15 3.7250 1.2707 6.8091 H 1 noname 0.0515 44 H16 6.1960 0.0933 -4.0421 H 1 noname 0.0653 45 H17 4.7755 -3.7448 -2.8090 H 1 noname 0.0653 46 H18 -0.6694 1.2794 -0.1050 H 1 noname 0.0623 47 H19 0.1440 -2.8941 -0.0430 H 1 noname 0.0839 48 H20 -1.4606 -1.0187 -0.0923 H 1 noname 0.0638 49 H21 3.5849 0.9358 12.0848 H 1 noname 0.1534 50 H22 4.7680 -2.4374 10.0308 H 1 noname 0.0856 51 H23 2.2954 0.8345 5.3195 H 1 noname 0.1267 52 H24 2.3929 0.7246 3.7423 H 1 noname 0.1267 53 H25 3.5736 -1.0064 13.6834 H 1 noname 0.1013 @BOND 1 1 23 1 2 2 10 1 3 2 19 1 4 2 34 1 5 3 12 1 6 3 25 2 7 4 18 1 8 4 19 2 9 5 24 1 10 5 28 1 11 5 49 1 12 6 19 1 13 6 51 1 14 6 52 1 15 7 27 1 16 7 28 2 17 8 9 1 18 8 11 1 19 8 12 1 20 8 29 1 21 9 10 1 22 9 30 1 23 9 31 1 24 10 32 1 25 10 33 1 26 11 13 2 27 11 14 1 28 12 15 2 29 13 20 1 30 13 35 1 31 14 21 2 32 14 36 1 33 15 22 1 34 15 37 1 35 16 17 1 36 16 18 1 37 16 38 1 38 16 39 1 39 17 24 1 40 17 40 1 41 17 41 1 42 18 42 1 43 18 43 1 44 20 23 2 45 20 44 1 46 21 23 1 47 21 45 1 48 22 26 2 49 22 46 1 50 24 27 2 51 25 26 1 52 25 47 1 53 26 48 1 54 27 50 1 55 28 53 1 @SUBSTRUCTURE 1 noname 1