@MOLECULE DB07550 49 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.4178 -1.7356 -0.2530 Cl 1 noname -0.0623 2 C1 0.1338 -0.1548 -0.0464 C.2 1 noname 0.0072 3 N1 1.4563 0.0863 0.2876 N.3 1 noname 0.0613 4 C2 -0.7475 0.9344 -0.2123 C.2 1 noname 0.0494 5 C3 1.9778 1.3344 0.5748 C.2 1 noname 0.0762 6 C4 2.3753 -0.9834 0.3489 C.3 1 noname 0.0860 7 N2 -0.2004 2.1786 0.0044 N.2 1 noname -0.2012 8 O1 3.1568 1.4849 0.9618 O.2 1 noname -0.2735 9 C5 1.1008 2.4308 0.4057 C.2 1 noname 0.0130 10 C6 3.0308 -1.3058 -1.0162 C.2 1 noname 0.0461 11 N3 1.6363 3.6558 0.5578 N.3 1 noname -0.0929 12 O2 2.8090 -0.6841 -2.0777 O.2 1 noname -0.2914 13 N4 3.9431 -2.4361 -0.8901 N.3 1 noname -0.0723 14 C7 1.4313 4.4879 -0.5664 C.3 1 noname 0.0717 15 C8 4.6506 -2.9003 -2.0179 C.3 1 noname 0.0307 16 C9 1.9291 5.9295 -0.6269 C.3 1 noname 0.3034 17 C10 5.4905 -4.0311 -1.6340 C.2 1 noname 0.0036 18 F1 3.2701 5.9623 -0.3434 F 1 noname -0.1979 19 F2 1.3975 6.6845 0.3865 F 1 noname -0.1979 20 C11 1.6844 6.5879 -1.9259 C.2 1 noname 0.0843 21 C12 6.2862 -4.6601 -2.5845 C.2 1 noname 0.0309 22 C13 5.4946 -4.4786 -0.3181 C.2 1 noname -0.0366 23 N5 2.1006 7.9045 -1.9588 N.2 1 noname -0.1643 24 C14 1.0864 6.0123 -3.1082 C.2 1 noname 0.0173 25 F3 6.2824 -4.2412 -3.8162 F 1 noname -0.1635 26 C15 7.0859 -5.7367 -2.2190 C.2 1 noname -0.0065 27 C16 6.2942 -5.5552 0.0474 C.2 1 noname -0.0620 28 O3 2.6349 8.3942 -0.8796 O.3 1 noname -0.2341 29 C17 1.9913 8.7376 -3.0515 C.2 1 noname 0.0572 30 C18 0.9647 6.8579 -4.2486 C.2 1 noname -0.0114 31 C19 7.0899 -6.1842 -0.9030 C.2 1 noname -0.0448 32 C20 1.4100 8.2095 -4.2308 C.2 1 noname -0.0061 33 H1 -1.7946 0.8208 -0.4928 H 1 noname 0.0867 34 H2 3.1592 -0.6243 1.0157 H 1 noname 0.0536 35 H3 1.7674 -1.8418 0.6349 H 1 noname 0.0536 36 H4 2.1260 3.9157 1.4021 H 1 noname 0.1300 37 H5 4.0872 -2.9050 -0.0073 H 1 noname 0.1314 38 H6 1.9767 3.9554 -1.3456 H 1 noname 0.0499 39 H7 0.3439 4.5501 -0.6077 H 1 noname 0.0499 40 H8 3.9001 -3.2740 -2.7145 H 1 noname 0.0484 41 H9 5.3140 -2.0882 -2.3155 H 1 noname 0.0484 42 H10 4.8706 -3.9854 0.4273 H 1 noname 0.0627 43 H11 0.7401 4.9793 -3.1387 H 1 noname 0.0644 44 H12 7.7098 -6.2299 -2.9643 H 1 noname 0.0653 45 H13 6.2974 -5.9062 1.0794 H 1 noname 0.0622 46 H14 2.3476 9.7656 -2.9861 H 1 noname 0.0856 47 H15 0.5185 6.4597 -5.1599 H 1 noname 0.0623 48 H16 7.7170 -7.0284 -0.6164 H 1 noname 0.0623 49 H17 1.3065 8.8371 -5.1160 H 1 noname 0.0639 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 9 2 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 1 20 16 20 1 21 17 21 2 22 17 22 1 23 20 23 2 24 20 24 1 25 21 25 1 26 21 26 1 27 22 27 2 28 23 28 1 29 23 29 1 30 24 30 2 31 26 31 2 32 27 31 1 33 29 32 2 34 30 32 1 35 4 33 1 36 6 34 1 37 6 35 1 38 11 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 15 41 1 44 22 42 1 45 24 43 1 46 26 44 1 47 27 45 1 48 29 46 1 49 30 47 1 50 31 48 1 51 32 49 1 @SUBSTRUCTURE 1 noname 1