@MOLECULE 100624 50 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.4641 -0.9810 -5.6449 Cl 1 noname -0.0805 2 C1 0.0032 -0.5500 -4.9197 C.2 1 noname 0.0058 3 C2 -0.4761 -1.2787 -3.8046 C.2 1 noname -0.0078 4 C3 -0.7440 0.5403 -5.4257 C.2 1 noname -0.0205 5 C4 -1.7459 -0.9846 -3.1752 C.2 1 noname 0.0082 6 C5 -1.9669 0.9450 -4.8265 C.2 1 noname -0.0076 7 N1 -2.3031 -1.7768 -2.1374 N.3 1 noname 0.0627 8 C6 -2.4453 0.1799 -3.7059 C.2 1 noname -0.0077 9 C7 -1.7391 -2.9755 -1.5806 C.2 1 noname -0.0433 10 C8 -3.5225 -1.3506 -1.6114 C.2 1 noname -0.0260 11 C9 -3.6708 0.5624 -3.1157 C.2 1 noname 0.0723 12 C10 -1.7417 -3.2888 -0.1590 C.2 1 noname -0.0523 13 C11 -1.0493 -3.9183 -2.4404 C.2 1 noname -0.0523 14 C12 -4.2001 -0.2001 -2.0539 C.2 1 noname 0.0370 15 O1 -4.2819 1.5702 -3.5321 O.2 1 noname -0.2968 16 C13 -1.0349 -4.4170 0.3768 C.2 1 noname -0.0602 17 C14 -0.2932 -5.0173 -1.9460 C.2 1 noname -0.0602 18 C15 -5.4296 0.2068 -1.3596 C.3 1 noname 0.0329 19 C16 -0.3027 -5.2361 -0.5374 C.2 1 noname -0.0654 20 N2 -5.0384 1.0984 -0.2690 N.3 1 noname -0.0697 21 C17 -6.2623 1.5768 0.3455 C.2 1 noname -0.0384 22 O2 -7.4396 1.3516 -0.0091 O.2 1 noname -0.2931 23 N3 -5.8006 2.3851 1.4781 N.3 1 noname -0.0706 24 C18 -6.9133 3.0003 2.2105 C.3 1 noname 0.0153 25 C19 -6.3467 3.9497 3.2556 C.3 1 noname -0.0373 26 C20 -7.7666 2.0663 3.0944 C.3 1 noname -0.0373 27 C21 -7.6013 4.2328 4.0972 C.3 1 noname -0.0517 28 C22 -8.4710 2.9720 4.0986 C.3 1 noname -0.0517 29 H1 0.1478 -2.0859 -3.4211 H 1 noname 0.0644 30 H2 -0.3695 1.0798 -6.2956 H 1 noname 0.0638 31 H3 -2.5148 1.8057 -5.2101 H 1 noname 0.0631 32 H4 -3.9680 -1.9463 -0.8147 H 1 noname 0.0634 33 H5 -2.2952 -2.6530 0.5321 H 1 noname 0.0629 34 H6 -1.1021 -3.7935 -3.5219 H 1 noname 0.0629 35 H7 -1.0537 -4.6442 1.4426 H 1 noname 0.0622 36 H8 0.2698 -5.6646 -2.6183 H 1 noname 0.0622 37 H9 -6.0187 0.7968 -2.0617 H 1 noname 0.0485 38 H10 -5.8572 -0.6874 -0.9061 H 1 noname 0.0485 39 H11 0.2775 -6.0692 -0.1406 H 1 noname 0.0622 40 H12 -4.0975 1.3392 0.0083 H 1 noname 0.1327 41 H13 -4.8285 2.5043 1.7251 H 1 noname 0.1326 42 H14 -7.4858 3.4161 1.3814 H 1 noname 0.0469 43 H15 -5.6309 3.4011 3.8678 H 1 noname 0.0282 44 H16 -6.0444 4.8706 2.7571 H 1 noname 0.0282 45 H17 -8.5354 1.6219 2.4623 H 1 noname 0.0282 46 H18 -7.0855 1.4265 3.6555 H 1 noname 0.0282 47 H19 -7.2699 4.3922 5.1232 H 1 noname 0.0267 48 H20 -8.1659 5.0085 3.5800 H 1 noname 0.0267 49 H21 -9.4481 3.2321 3.6916 H 1 noname 0.0267 50 H22 -8.3963 2.5082 5.0822 H 1 noname 0.0267 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 2 16 11 14 1 17 12 16 1 18 13 17 2 19 14 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 23 24 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 28 1 32 3 29 1 33 4 30 1 34 6 31 1 35 10 32 1 36 12 33 1 37 13 34 1 38 16 35 1 39 17 36 1 40 18 37 1 41 18 38 1 42 19 39 1 43 20 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 @SUBSTRUCTURE 1 noname 1