@MOLECULE 4779 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9077 -2.7000 4.1882 Cl 1 noname -0.0642 2 C1 3.9957 -2.0960 2.9039 C.2 1 noname 0.0349 3 C2 3.8709 -2.8396 1.6760 C.2 1 noname 0.0270 4 C3 3.3305 -0.8366 3.0102 C.2 1 noname -0.0097 5 F1 4.4851 -3.9817 1.5708 F 1 noname -0.1617 6 C4 3.0995 -2.3710 0.5713 C.2 1 noname -0.0008 7 C5 2.5548 -0.3315 1.8989 C.2 1 noname -0.0240 8 C6 2.4426 -1.1187 0.6932 C.2 1 noname -0.0392 9 N1 1.9776 0.9050 2.0652 N.3 1 noname 0.0048 10 C7 1.1719 1.4752 1.1194 C.2 1 noname 0.0435 11 N2 1.7874 2.0861 0.0654 N.2 1 noname -0.2409 12 C8 -0.2129 1.2009 1.0821 C.2 1 noname -0.0130 13 C9 1.1814 2.2801 -1.1327 C.2 1 noname 0.0474 14 C10 -0.8254 1.3822 -0.2114 C.2 1 noname 0.0536 15 C11 -0.9216 0.7239 2.2184 C.2 1 noname 0.0166 16 N3 -0.1153 1.8902 -1.2625 N.2 1 noname -0.2505 17 C12 -2.1841 1.0686 -0.3997 C.2 1 noname 0.0343 18 C13 -2.2894 0.4493 2.0319 C.2 1 noname 0.0236 19 C14 -2.8902 0.5870 0.7466 C.2 1 noname 0.0508 20 N4 -3.0345 0.0544 3.0733 N.3 1 noname -0.1314 21 O1 -4.2023 0.2926 0.6080 O.3 1 noname -0.2647 22 C15 -2.4741 -0.6396 4.0732 C.2 1 noname 0.0865 23 C16 -4.3577 -1.1197 0.4378 C.3 1 noname 0.0547 24 O2 -3.1691 -1.0080 5.0446 O.2 1 noname -0.2810 25 C17 -1.1490 -0.9432 4.0311 C.2 1 noname 0.0268 26 C18 -5.7971 -1.3784 0.7751 C.3 1 noname -0.0162 27 C19 -0.5928 -1.6321 5.0235 C.2 1 noname -0.0491 28 C20 -6.0296 -2.8574 0.4364 C.3 1 noname 0.0006 29 N5 -7.4600 -3.0838 0.1636 N.3 1 noname -0.2986 30 C21 -7.7711 -4.5349 0.3852 C.3 1 noname 0.0219 31 C22 -7.9351 -2.4573 -1.1324 C.3 1 noname 0.0219 32 C23 -8.7745 -5.2198 -0.6207 C.3 1 noname 0.0595 33 C24 -8.0452 -3.4411 -2.3385 C.3 1 noname 0.0595 34 O3 -8.7560 -4.6785 -1.9932 O.3 1 noname -0.3786 35 H1 3.4143 -0.2642 3.9340 H 1 noname 0.0656 36 H2 3.0141 -2.9562 -0.3443 H 1 noname 0.0654 37 H3 1.8472 -0.7585 -0.1458 H 1 noname 0.0640 38 H4 2.1530 1.4162 2.9184 H 1 noname 0.1357 39 H5 1.7193 2.7349 -1.9645 H 1 noname 0.1062 40 H6 -0.4399 0.5759 3.1849 H 1 noname 0.0648 41 H7 -2.6600 1.1911 -1.3727 H 1 noname 0.0673 42 H8 -4.0185 0.2798 3.1045 H 1 noname 0.1375 43 H9 -4.2048 -1.3342 -0.6199 H 1 noname 0.0572 44 H10 -3.7326 -1.6040 1.1880 H 1 noname 0.0572 45 H11 -0.5261 -0.6310 3.1929 H 1 noname 0.0668 46 H12 -5.9047 -1.2581 1.8531 H 1 noname 0.0303 47 H13 -6.4027 -0.7776 0.0966 H 1 noname 0.0303 48 H14 0.4586 -1.9143 4.9687 H 1 noname 0.0539 49 H15 -1.1883 -1.9143 5.8918 H 1 noname 0.0539 50 H16 -5.5084 -3.0645 -0.4982 H 1 noname 0.0431 51 H17 -5.7980 -3.4376 1.3297 H 1 noname 0.0431 52 H18 -6.8131 -5.0354 0.2446 H 1 noname 0.0454 53 H19 -8.2588 -4.5552 1.3598 H 1 noname 0.0454 54 H20 -8.9495 -2.1161 -0.9259 H 1 noname 0.0454 55 H21 -7.1614 -1.7371 -1.3982 H 1 noname 0.0454 56 H22 -8.4490 -6.2536 -0.7365 H 1 noname 0.0579 57 H23 -9.7801 -5.0021 -0.2608 H 1 noname 0.0579 58 H24 -8.6682 -2.9594 -3.0922 H 1 noname 0.0579 59 H25 -7.0331 -3.7584 -2.5897 H 1 noname 0.0579 @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 7 9 1 9 7 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 16 1 19 15 18 1 20 17 19 1 21 18 20 1 22 18 19 2 23 19 21 1 24 20 22 1 25 21 23 1 26 22 24 2 27 22 25 1 28 23 26 1 29 25 27 2 30 26 28 1 31 28 29 1 32 29 30 1 33 29 31 1 34 30 32 1 35 31 33 1 36 32 34 1 37 33 34 1 38 4 35 1 39 6 36 1 40 8 37 1 41 9 38 1 42 13 39 1 43 15 40 1 44 17 41 1 45 20 42 1 46 23 43 1 47 23 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 30 52 1 56 30 53 1 57 31 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1