@MOLECULE 4851 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.2576 -5.5443 -1.4306 Cl 1 noname -0.0905 2 C1 -0.4433 -4.1058 -1.7676 C.2 1 noname -0.0351 3 C2 0.7269 -4.1365 -2.6072 C.2 1 noname -0.0269 4 C3 -0.9307 -2.8727 -1.2112 C.2 1 noname -0.0269 5 C4 1.4153 -2.9115 -2.8734 C.2 1 noname -0.0460 6 C5 -0.2345 -1.6603 -1.4853 C.2 1 noname -0.0460 7 C6 0.9585 -1.6781 -2.2942 C.2 1 noname -0.0252 8 N1 1.6920 -0.5446 -2.5466 N.3 1 noname 0.0102 9 C7 1.3695 0.6916 -2.0424 C.2 1 noname 0.0564 10 N2 1.3463 0.7829 -0.6915 N.2 1 noname -0.1946 11 C8 0.8308 1.7564 -2.8195 C.2 1 noname -0.0217 12 N3 0.7840 1.7852 -0.0731 N.2 1 noname -0.1921 13 C9 0.2029 2.8600 -2.1306 C.2 1 noname 0.0052 14 C10 0.8696 1.7191 -4.2543 C.2 1 noname -0.0211 15 C11 0.1568 2.8042 -0.7039 C.2 1 noname 0.0172 16 C12 -0.3724 3.9308 -2.8908 C.2 1 noname -0.0259 17 C13 0.2897 2.7886 -4.9803 C.2 1 noname -0.0435 18 C14 -0.4071 3.8347 0.2104 C.3 1 noname 0.0690 19 C15 -0.3171 3.8804 -4.3090 C.2 1 noname -0.0379 20 C16 -1.5751 3.4091 1.0021 C.2 1 noname -0.0333 21 C17 -2.8272 4.0301 0.7077 C.2 1 noname -0.0223 22 C18 -1.3722 2.4124 2.0050 C.2 1 noname -0.0223 23 C19 -3.9555 3.5744 1.4568 C.2 1 noname -0.0025 24 C20 -2.5242 1.9827 2.7190 C.2 1 noname -0.0025 25 N4 -3.7378 2.5813 2.4044 N.2 1 noname -0.2559 26 H1 1.0860 -5.0727 -3.0346 H 1 noname 0.0638 27 H2 -1.8229 -2.8570 -0.5852 H 1 noname 0.0638 28 H3 2.2922 -2.9179 -3.5208 H 1 noname 0.0639 29 H4 -0.6131 -0.7229 -1.0777 H 1 noname 0.0639 30 H5 2.5104 -0.6243 -3.1330 H 1 noname 0.1358 31 H6 1.3339 0.8887 -4.7863 H 1 noname 0.0630 32 H7 -0.8482 4.7765 -2.3943 H 1 noname 0.0629 33 H8 0.3106 2.7711 -6.0699 H 1 noname 0.0622 34 H9 0.3755 4.0403 0.9407 H 1 noname 0.0382 35 H10 -0.7732 4.6328 -0.4354 H 1 noname 0.0382 36 H11 -0.7478 4.6941 -4.8925 H 1 noname 0.0622 37 H12 -2.9169 4.8101 -0.0483 H 1 noname 0.0641 38 H13 -0.3856 1.9995 2.2153 H 1 noname 0.0641 39 H14 -4.9585 3.9748 1.3088 H 1 noname 0.0839 40 H15 -2.4780 1.2128 3.4892 H 1 noname 0.0839 @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 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 2 17 13 15 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 19 2 22 18 20 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 3 26 1 30 4 27 1 31 5 28 1 32 6 29 1 33 8 30 1 34 14 31 1 35 16 32 1 36 17 33 1 37 18 34 1 38 18 35 1 39 19 36 1 40 21 37 1 41 22 38 1 42 23 39 1 43 24 40 1 @SUBSTRUCTURE 1 noname 1