@MOLECULE 136459 48 53 1 SMALL USER_CHARGES @ATOM 1 S1 1.7666 -5.5312 3.2331 S.3 1 noname -0.1959 2 C1 0.1704 -6.2577 3.0525 C.2 1 noname 0.0700 3 C2 1.8683 -4.4460 1.8309 C.2 1 noname 0.0437 4 N1 -0.2210 -5.6493 1.9149 N.2 1 noname -0.2236 5 C3 -0.5237 -7.2321 3.8893 C.3 1 noname 0.0573 6 C4 0.6302 -4.7867 1.2611 C.2 1 noname 0.0420 7 C5 0.4609 -4.3916 -0.1520 C.3 1 noname 0.0929 8 N2 -0.5354 -3.5092 -0.6632 N.3 1 noname -0.0672 9 C6 0.2497 -5.6471 -1.0231 C.3 1 noname 0.0800 10 C7 -1.0733 -2.3893 -0.0487 C.2 1 noname 0.0804 11 C8 -0.8826 -4.0376 -1.9512 C.2 1 noname 0.1415 12 O1 -0.9664 -5.4378 -1.7295 O.3 1 noname -0.1843 13 N3 -1.0558 -2.2866 1.3274 N.2 1 noname -0.1905 14 C9 -1.6918 -1.3488 -0.8107 C.2 1 noname 0.0220 15 O2 -1.0677 -3.4124 -3.0177 O.2 1 noname -0.2289 16 C10 -1.6570 -1.2393 1.9800 C.2 1 noname 0.0214 17 C11 -2.2930 -0.2765 -0.1237 C.2 1 noname -0.0349 18 N4 -2.2466 -0.2875 1.2382 N.3 1 noname -0.0572 19 C12 -1.8027 -0.9328 3.3437 C.2 1 noname 0.0614 20 N5 -2.7586 0.6010 2.0226 N.2 1 noname -0.2970 21 C13 -1.2975 -1.6235 4.5156 C.2 1 noname -0.0041 22 C14 -2.5279 0.2713 3.3055 C.2 1 noname 0.0444 23 C15 -1.4600 -1.1651 5.8830 C.2 1 noname 0.0262 24 C16 -0.5840 -2.8302 4.2368 C.2 1 noname -0.0277 25 C17 -0.9419 -1.9648 6.9650 C.2 1 noname 0.0652 26 C18 -0.0731 -3.6035 5.2872 C.2 1 noname 0.0010 27 F1 -1.0773 -1.5872 8.2026 F 1 noname -0.1578 28 C19 -0.2721 -3.1907 6.6342 C.2 1 noname 0.0404 29 C20 0.0460 -4.1966 7.6021 C.2 1 noname 0.0921 30 N6 0.8840 -5.2390 7.4182 N.2 1 noname -0.2705 31 N7 -0.5514 -4.3717 8.7952 N.2 1 noname -0.1846 32 N8 0.8188 -6.0156 8.4448 N.3 1 noname -0.0026 33 C21 -0.0546 -5.5031 9.3083 C.2 1 noname -0.0102 34 H1 2.5552 -3.7151 1.4042 H 1 noname 0.0759 35 H2 -0.3547 -6.9949 4.9397 H 1 noname 0.0304 36 H3 -1.5922 -7.1981 3.6765 H 1 noname 0.0304 37 H4 -0.1425 -8.2309 3.6765 H 1 noname 0.0304 38 H5 1.3368 -3.7433 -0.1779 H 1 noname 0.0569 39 H6 1.0357 -5.6869 -1.7773 H 1 noname 0.0594 40 H7 0.0777 -6.5024 -0.3696 H 1 noname 0.0594 41 H8 -1.7048 -1.3727 -1.9004 H 1 noname 0.0670 42 H9 -2.7861 0.5486 -0.6376 H 1 noname 0.0815 43 H10 -2.8648 0.8672 4.1538 H 1 noname 0.0864 44 H11 -1.9686 -0.2250 6.0963 H 1 noname 0.0660 45 H12 -0.4276 -3.1645 3.2112 H 1 noname 0.0629 46 H13 0.4741 -4.5180 5.0584 H 1 noname 0.0631 47 H14 1.3523 -6.8664 8.5525 H 1 noname 0.1766 48 H15 -0.3185 -5.9368 10.2729 H 1 noname 0.1028 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 7 6 1 8 7 8 1 9 7 9 1 10 8 10 1 11 8 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 2 16 11 12 1 17 13 16 1 18 14 17 2 19 16 18 1 20 16 19 2 21 17 18 1 22 18 20 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 1 31 25 28 2 32 26 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 30 32 1 37 31 33 2 38 32 33 1 39 3 34 1 40 5 35 1 41 5 36 1 42 5 37 1 43 7 38 1 44 9 39 1 45 9 40 1 46 14 41 1 47 17 42 1 48 22 43 1 49 23 44 1 50 24 45 1 51 26 46 1 52 32 47 1 53 33 48 1 @SUBSTRUCTURE 1 noname 1