@MOLECULE 136500 49 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.9235 -3.8707 1.2087 Cl 1 noname -0.0811 2 C1 1.6120 -4.6608 1.9170 C.2 1 noname -0.0027 3 C2 0.3718 -4.7763 1.2054 C.2 1 noname -0.0124 4 C3 1.7333 -5.2173 3.2281 C.2 1 noname -0.0250 5 C4 -0.7891 -5.3742 1.8265 C.2 1 noname -0.0410 6 C5 0.4357 -4.3197 -0.2074 C.3 1 noname 0.0764 7 C6 0.5895 -5.8684 3.7998 C.2 1 noname -0.0509 8 C7 -0.6780 -5.9481 3.1331 C.2 1 noname -0.0556 9 N1 -0.5296 -3.4025 -0.7282 N.3 1 noname -0.0678 10 C8 0.3118 -5.5111 -1.1835 C.3 1 noname 0.0785 11 C9 -1.0512 -2.2733 -0.0738 C.2 1 noname 0.0803 12 C10 -0.9193 -3.9577 -1.9965 C.2 1 noname 0.1411 13 O1 -0.9735 -5.3629 -1.7593 O.3 1 noname -0.1844 14 N2 -0.9914 -2.1432 1.3135 N.2 1 noname -0.1906 15 C11 -1.7342 -1.2533 -0.8042 C.2 1 noname 0.0219 16 O2 -1.1562 -3.3484 -3.0619 O.2 1 noname -0.2290 17 C12 -1.6314 -1.1221 1.9997 C.2 1 noname 0.0214 18 C13 -2.3804 -0.2015 -0.1213 C.2 1 noname -0.0349 19 N3 -2.3116 -0.1960 1.2525 N.3 1 noname -0.0574 20 C14 -1.8118 -0.7719 3.3830 C.2 1 noname 0.0614 21 N4 -2.8928 0.6748 2.0205 N.2 1 noname -0.2970 22 C15 -1.3164 -1.3616 4.6343 C.2 1 noname -0.0041 23 C16 -2.6278 0.3731 3.3070 C.2 1 noname 0.0444 24 C17 -1.7592 -1.0242 5.9859 C.2 1 noname 0.0262 25 C18 -0.2875 -2.3389 4.4746 C.2 1 noname -0.0277 26 C19 -1.2599 -1.7600 7.1224 C.2 1 noname 0.0652 27 C20 0.1963 -3.0612 5.5962 C.2 1 noname 0.0010 28 F1 -1.6204 -1.4347 8.3294 F 1 noname -0.1578 29 C21 -0.3570 -2.8595 6.9012 C.2 1 noname 0.0404 30 C22 -0.0972 -3.9178 7.8552 C.2 1 noname 0.0921 31 N5 0.7388 -4.9540 7.6245 N.2 1 noname -0.2705 32 N6 -0.6741 -4.1691 9.0514 N.2 1 noname -0.1846 33 N7 0.6986 -5.7974 8.5964 N.3 1 noname -0.0026 34 C23 -0.1706 -5.3354 9.4996 C.2 1 noname -0.0102 35 H1 2.6724 -5.1470 3.7770 H 1 noname 0.0638 36 H2 -1.7485 -5.3924 1.3095 H 1 noname 0.0626 37 H3 1.3547 -3.7374 -0.1404 H 1 noname 0.0553 38 H4 0.6878 -6.3232 4.7855 H 1 noname 0.0623 39 H5 -1.5329 -6.4313 3.6062 H 1 noname 0.0622 40 H6 1.0301 -5.3858 -1.9937 H 1 noname 0.0594 41 H7 0.2900 -6.4398 -0.6132 H 1 noname 0.0594 42 H8 -1.7625 -1.2780 -1.8935 H 1 noname 0.0670 43 H9 -2.9203 0.5887 -0.6431 H 1 noname 0.0815 44 H10 -3.0092 0.9567 4.1449 H 1 noname 0.0864 45 H11 -2.4702 -0.2141 6.1482 H 1 noname 0.0660 46 H12 0.1322 -2.5353 3.4879 H 1 noname 0.0629 47 H13 1.0031 -3.7801 5.4537 H 1 noname 0.0631 48 H14 1.2396 -6.6491 8.6413 H 1 noname 0.1766 49 H15 -0.4250 -5.8253 10.4395 H 1 noname 0.1028 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 2 7 5 8 2 8 6 9 1 9 6 10 1 10 7 8 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 2 17 12 13 1 18 14 17 1 19 15 18 2 20 17 19 1 21 17 20 2 22 18 19 1 23 19 21 1 24 20 22 1 25 20 23 1 26 21 23 2 27 22 24 2 28 22 25 1 29 24 26 1 30 25 27 2 31 26 28 1 32 26 29 2 33 27 29 1 34 29 30 1 35 30 31 2 36 30 32 1 37 31 33 1 38 32 34 2 39 33 34 1 40 4 35 1 41 5 36 1 42 6 37 1 43 7 38 1 44 8 39 1 45 10 40 1 46 10 41 1 47 15 42 1 48 18 43 1 49 23 44 1 50 24 45 1 51 25 46 1 52 27 47 1 53 33 48 1 54 34 49 1 @SUBSTRUCTURE 1 noname 1