@MOLECULE 136467 49 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.7143 -3.1197 1.4348 Cl 1 noname -0.0845 2 C1 4.1164 -3.5357 1.0890 C.2 1 noname -0.0122 3 C2 3.1792 -3.6223 2.1641 C.2 1 noname -0.0243 4 C3 3.7497 -3.7882 -0.2658 C.2 1 noname -0.0243 5 C4 1.8306 -3.9745 1.8601 C.2 1 noname -0.0409 6 C5 2.3924 -4.1398 -0.5560 C.2 1 noname -0.0409 7 C6 1.4151 -4.2356 0.4986 C.2 1 noname -0.0418 8 C7 -0.0396 -4.5390 0.2327 C.3 1 noname 0.0750 9 N1 -0.7204 -3.6220 -0.6381 N.3 1 noname -0.0678 10 C8 -0.3831 -5.8501 -0.5142 C.3 1 noname 0.0785 11 C9 -1.5099 -2.5465 -0.2449 C.2 1 noname 0.0803 12 C10 -0.6542 -4.1121 -1.9759 C.2 1 noname 0.1411 13 O1 -0.7416 -5.5284 -1.8675 O.3 1 noname -0.1844 14 N2 -2.1495 -2.5769 0.9782 N.2 1 noname -0.1906 15 C11 -1.7266 -1.4182 -1.1085 C.2 1 noname 0.0219 16 O2 -0.5427 -3.4390 -3.0233 O.2 1 noname -0.2290 17 C12 -3.0270 -1.5829 1.3556 C.2 1 noname 0.0214 18 C13 -2.6270 -0.4151 -0.6994 C.2 1 noname -0.0349 19 N3 -3.2439 -0.5511 0.5052 N.3 1 noname -0.0574 20 C14 -3.8203 -1.3806 2.4895 C.2 1 noname 0.0614 21 N4 -4.1002 0.2793 0.9972 N.2 1 noname -0.2970 22 C15 -3.9328 -2.1881 3.6742 C.2 1 noname -0.0041 23 C16 -4.4854 -0.1657 2.2033 C.2 1 noname 0.0444 24 C17 -4.7612 -1.7895 4.7835 C.2 1 noname 0.0262 25 C18 -3.1278 -3.3667 3.7519 C.2 1 noname -0.0277 26 C19 -4.8241 -2.6037 5.9443 C.2 1 noname 0.0652 27 C20 -3.1712 -4.1819 4.9021 C.2 1 noname 0.0010 28 F1 -5.5456 -2.2575 6.9701 F 1 noname -0.1578 29 C21 -4.0669 -3.8183 5.9487 C.2 1 noname 0.0404 30 C22 -4.3220 -4.8204 6.9117 C.2 1 noname 0.0921 31 N5 -3.5572 -5.9075 7.1760 N.2 1 noname -0.2705 32 N6 -5.4598 -4.9540 7.6091 N.2 1 noname -0.1846 33 N7 -4.1857 -6.6663 7.9958 N.3 1 noname -0.0026 34 C23 -5.3649 -6.1066 8.2789 C.2 1 noname -0.0102 35 H1 3.4857 -3.4245 3.1912 H 1 noname 0.0638 36 H2 4.4905 -3.7141 -1.0620 H 1 noname 0.0638 37 H3 1.1109 -4.0447 2.6757 H 1 noname 0.0626 38 H4 2.1010 -4.3361 -1.5878 H 1 noname 0.0626 39 H5 -0.3695 -4.4696 1.2693 H 1 noname 0.0552 40 H6 0.5246 -6.4494 -0.5847 H 1 noname 0.0594 41 H7 -1.2816 -6.2726 -0.0643 H 1 noname 0.0594 42 H8 -1.2128 -1.3241 -2.0651 H 1 noname 0.0670 43 H9 -2.8448 0.4606 -1.3109 H 1 noname 0.0815 44 H10 -5.2035 0.3606 2.8321 H 1 noname 0.0864 45 H11 -5.3427 -0.8685 4.7442 H 1 noname 0.0660 46 H12 -2.4742 -3.6467 2.9257 H 1 noname 0.0629 47 H13 -2.5341 -5.0630 4.9795 H 1 noname 0.0631 48 H14 -3.8214 -7.5388 8.3509 H 1 noname 0.1766 49 H15 -6.1222 -6.5208 8.9444 H 1 noname 0.1028 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 8 7 1 9 8 9 1 10 8 10 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 3 35 1 41 4 36 1 42 5 37 1 43 6 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