@MOLECULE 136464 49 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.1845 -5.1112 4.0818 Cl 1 noname -0.0647 2 C1 1.7333 -5.2173 3.2281 C.2 1 noname 0.0386 3 C2 0.5895 -5.8684 3.7998 C.2 1 noname 0.0517 4 C3 1.6120 -4.6608 1.9170 C.2 1 noname -0.0044 5 F1 0.7074 -6.4110 4.9763 F 1 noname -0.1577 6 C4 -0.6780 -5.9481 3.1331 C.2 1 noname 0.0028 7 C5 0.3718 -4.7763 1.2054 C.2 1 noname -0.0400 8 C6 -0.7891 -5.3742 1.8265 C.2 1 noname -0.0347 9 C7 0.4357 -4.3197 -0.2074 C.3 1 noname 0.0750 10 N1 -0.5296 -3.4025 -0.7282 N.3 1 noname -0.0678 11 C8 0.3118 -5.5111 -1.1835 C.3 1 noname 0.0785 12 C9 -1.0512 -2.2733 -0.0738 C.2 1 noname 0.0803 13 C10 -0.9193 -3.9577 -1.9965 C.2 1 noname 0.1411 14 O1 -0.9735 -5.3629 -1.7593 O.3 1 noname -0.1844 15 N2 -0.9914 -2.1432 1.3135 N.2 1 noname -0.1908 16 C11 -1.7342 -1.2533 -0.8042 C.2 1 noname 0.0219 17 O2 -1.1562 -3.3484 -3.0619 O.2 1 noname -0.2290 18 C12 -1.6314 -1.1221 1.9997 C.2 1 noname 0.0195 19 C13 -2.3804 -0.2015 -0.1213 C.2 1 noname -0.0350 20 N3 -2.3116 -0.1960 1.2525 N.3 1 noname -0.0584 21 C14 -1.8118 -0.7719 3.3830 C.2 1 noname 0.0612 22 N4 -2.8928 0.6748 2.0205 N.2 1 noname -0.2970 23 C15 -1.3164 -1.3616 4.6343 C.2 1 noname -0.0157 24 C16 -2.6278 0.3731 3.3070 C.2 1 noname 0.0444 25 C17 -1.7592 -1.0242 5.9859 C.2 1 noname -0.0226 26 C18 -0.2875 -2.3389 4.4746 C.2 1 noname -0.0226 27 C19 -1.2599 -1.7600 7.1224 C.2 1 noname -0.0105 28 C20 0.1963 -3.0612 5.5962 C.2 1 noname -0.0105 29 C21 -0.3570 -2.8595 6.9012 C.2 1 noname -0.0068 30 C22 -0.0972 -3.9178 7.8552 C.2 1 noname 0.0894 31 N5 0.7388 -4.9540 7.6245 N.2 1 noname -0.2830 32 N6 -0.6741 -4.1691 9.0514 N.2 1 noname -0.1855 33 N7 0.6986 -5.7974 8.5964 N.3 1 noname -0.0100 34 C23 -0.1706 -5.3354 9.4996 C.2 1 noname -0.0112 35 H1 2.4612 -4.1509 1.4620 H 1 noname 0.0642 36 H2 -1.5329 -6.4313 3.6062 H 1 noname 0.0653 37 H3 -1.7485 -5.3924 1.3095 H 1 noname 0.0627 38 H4 1.3547 -3.7374 -0.1404 H 1 noname 0.0552 39 H5 1.0301 -5.3858 -1.9937 H 1 noname 0.0594 40 H6 0.2900 -6.4398 -0.6132 H 1 noname 0.0594 41 H7 -1.7625 -1.2780 -1.8935 H 1 noname 0.0670 42 H8 -2.9203 0.5887 -0.6431 H 1 noname 0.0815 43 H9 -3.0092 0.9567 4.1449 H 1 noname 0.0864 44 H10 -2.4702 -0.2141 6.1482 H 1 noname 0.0629 45 H11 0.1322 -2.5353 3.4879 H 1 noname 0.0629 46 H12 -1.5608 -1.4890 8.1344 H 1 noname 0.0630 47 H13 1.0031 -3.7801 5.4537 H 1 noname 0.0630 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 3 6 1 6 4 7 2 7 6 8 2 8 9 7 1 9 7 8 1 10 9 10 1 11 9 11 1 12 10 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 2 18 13 14 1 19 15 18 1 20 16 19 2 21 18 20 1 22 18 21 2 23 19 20 1 24 20 22 1 25 21 23 1 26 21 24 1 27 22 24 2 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 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 6 36 1 42 8 37 1 43 9 38 1 44 11 39 1 45 11 40 1 46 16 41 1 47 19 42 1 48 24 43 1 49 25 44 1 50 26 45 1 51 27 46 1 52 28 47 1 53 33 48 1 54 34 49 1 @SUBSTRUCTURE 1 noname 1