@MOLECULE 136392 48 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.0995 -0.2759 4.8110 Cl 1 noname -0.0764 2 C1 1.5609 0.5514 4.9717 C.2 1 noname 0.0219 3 C2 2.0593 1.3637 3.8910 C.2 1 noname 0.0149 4 C3 2.3080 0.4542 6.1680 C.2 1 noname 0.0204 5 C4 1.3173 1.4750 2.6796 C.2 1 noname 0.0624 6 C5 3.3094 2.0594 3.9911 C.2 1 noname -0.0155 7 C6 3.5399 1.1811 6.2488 C.2 1 noname 0.0005 8 C7 1.6741 2.1478 1.5083 C.2 1 noname 0.0271 9 C8 0.0666 0.9378 2.3495 C.2 1 noname 0.0448 10 C9 4.0652 1.9656 5.1731 C.2 1 noname -0.0090 11 C10 4.1961 1.3252 7.4792 C.2 1 noname 0.0895 12 N1 2.7949 2.8197 1.1586 N.2 1 noname -0.1903 13 N2 0.6730 2.0364 0.6133 N.3 1 noname -0.0549 14 N3 -0.2670 1.3152 1.1002 N.2 1 noname -0.2969 15 N4 5.4290 1.8336 7.6531 N.2 1 noname -0.2821 16 N5 3.5937 1.2306 8.6722 N.2 1 noname -0.1855 17 C11 2.9169 3.3877 -0.0921 C.2 1 noname 0.0801 18 C12 0.6833 2.6044 -0.6325 C.2 1 noname -0.0348 19 N6 5.5654 2.1133 8.9010 N.3 1 noname -0.0093 20 C13 4.4507 1.7540 9.5549 C.2 1 noname -0.0112 21 N7 4.0877 4.0665 -0.3409 N.3 1 noname -0.0698 22 C14 1.8443 3.3110 -1.0277 C.2 1 noname 0.0213 23 C15 4.8298 4.7704 0.6249 C.2 1 noname 0.1401 24 C16 4.8561 4.0301 -1.5236 C.3 1 noname 0.0523 25 O1 4.4703 5.6712 1.4134 O.2 1 noname -0.2293 26 O2 6.1070 4.1653 0.4493 O.3 1 noname -0.1849 27 C17 4.6559 5.3318 -2.3023 C.3 1 noname -0.0281 28 C18 6.2749 3.9880 -0.9581 C.3 1 noname 0.0746 29 C19 5.4892 5.2922 -3.5848 C.3 1 noname -0.0612 30 C20 3.1767 5.4898 -2.6599 C.3 1 noname -0.0612 31 H1 1.9483 -0.1572 6.9956 H 1 noname 0.0646 32 H2 3.6867 2.6623 3.1651 H 1 noname 0.0629 33 H3 -0.5628 0.3101 2.9803 H 1 noname 0.0864 34 H4 5.0222 2.4814 5.2526 H 1 noname 0.0630 35 H5 -0.1892 2.4994 -1.2774 H 1 noname 0.0815 36 H6 6.3939 2.5363 9.2943 H 1 noname 0.1766 37 H7 4.2713 1.8682 10.6240 H 1 noname 0.1028 38 H8 1.9097 3.7765 -2.0112 H 1 noname 0.0670 39 H9 4.5642 3.1891 -2.1527 H 1 noname 0.0504 40 H10 4.9734 6.1748 -1.6886 H 1 noname 0.0314 41 H11 6.6815 2.9870 -1.1024 H 1 noname 0.0590 42 H12 6.8241 4.8568 -1.3210 H 1 noname 0.0590 43 H13 5.6726 4.2555 -3.8671 H 1 noname 0.0234 44 H14 4.9481 5.7965 -4.3854 H 1 noname 0.0234 45 H15 6.4406 5.7965 -3.4157 H 1 noname 0.0234 46 H16 2.5866 5.5528 -1.7456 H 1 noname 0.0234 47 H17 3.0393 6.3995 -3.2444 H 1 noname 0.0234 48 H18 2.8503 4.6296 -3.2444 H 1 noname 0.0234 @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 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 8 13 1 14 9 14 2 15 11 15 2 16 11 16 1 17 12 17 2 18 13 18 1 19 13 14 1 20 15 19 1 21 16 20 2 22 17 21 1 23 17 22 1 24 18 22 2 25 19 20 1 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 28 1 33 27 29 1 34 27 30 1 35 4 31 1 36 6 32 1 37 9 33 1 38 10 34 1 39 18 35 1 40 19 36 1 41 20 37 1 42 22 38 1 43 24 39 1 44 27 40 1 45 28 41 1 46 28 42 1 47 29 43 1 48 29 44 1 49 29 45 1 50 30 46 1 51 30 47 1 52 30 48 1 @SUBSTRUCTURE 1 noname 1