@MOLECULE 71587430 43 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.7707 -0.3541 0.2414 Cl 1 noname -0.0787 2 O1 2.5208 -1.8520 -1.3003 O.3 1 noname -0.2056 3 O2 -2.2852 3.0780 -0.1083 O.3 1 noname -0.2080 4 O3 4.2476 1.1139 -1.3137 O.3 1 noname -0.3899 5 O4 3.1269 -1.4103 0.9035 O.2 1 noname -0.2551 6 O5 -2.6982 1.1073 0.9009 O.2 1 noname -0.2556 7 N1 1.6932 2.4409 0.1429 N.2 1 noname -0.2269 8 C1 -0.0034 0.0895 0.0497 C.2 1 noname 0.0820 9 C2 1.4860 0.0555 -0.0506 C.2 1 noname 0.0521 10 C3 -0.4845 1.4689 0.2008 C.2 1 noname 0.0448 11 C4 2.2705 1.2639 -0.0091 C.2 1 noname 0.0865 12 C5 -0.9304 -1.1675 0.0207 C.2 1 noname -0.0057 13 C6 0.3864 2.6245 0.2580 C.2 1 noname 0.0772 14 C7 3.7262 1.5590 -0.0701 C.3 1 noname 0.0862 15 C8 2.4347 -1.1069 -0.0921 C.2 1 noname 0.1025 16 C9 -2.4092 -1.3652 0.0577 C.2 1 noname 0.0082 17 C10 -0.3048 -2.4676 -0.0276 C.2 1 noname -0.0294 18 C11 0.1634 4.1036 0.4307 C.3 1 noname 0.0479 19 C12 -1.8797 1.8745 0.3496 C.2 1 noname 0.0998 20 C13 -3.0310 -2.6600 -0.0344 C.2 1 noname -0.0226 21 C14 -0.9274 -3.7084 -0.2168 C.2 1 noname -0.0531 22 C15 -2.3034 -3.8234 -0.1899 C.2 1 noname -0.0426 23 C16 3.7388 -2.4896 -1.6560 C.3 1 noname 0.0539 24 C17 3.5628 -3.2174 -2.9902 C.3 1 noname -0.0409 25 C18 -3.6199 3.2526 -0.5607 C.3 1 noname 0.0457 26 H1 3.8836 2.6333 0.0262 H 1 noname 0.0631 27 H2 4.2360 1.0427 0.7433 H 1 noname 0.0631 28 H3 0.6455 -2.6418 0.1187 H 1 noname 0.0629 29 H4 0.5518 4.6336 -0.4390 H 1 noname 0.0296 30 H5 -0.9040 4.3011 0.5296 H 1 noname 0.0296 31 H6 0.6810 4.4470 1.3264 H 1 noname 0.0296 32 H7 -4.0516 -2.8225 0.0442 H 1 noname 0.0638 33 H8 -0.3611 -4.5448 -0.3520 H 1 noname 0.0622 34 H9 -2.7423 -4.7386 -0.2529 H 1 noname 0.0623 35 H10 4.0118 -3.2083 -0.8833 H 1 noname 0.0570 36 H11 4.5261 -1.7417 -1.7511 H 1 noname 0.0570 37 H12 5.2073 1.3084 -1.3540 H 1 noname 0.2105 38 H13 4.4977 -3.7067 -3.2633 H 1 noname 0.0254 39 H14 2.7755 -3.9652 -2.8951 H 1 noname 0.0254 40 H15 3.2898 -2.4987 -3.7629 H 1 noname 0.0254 41 H16 -3.7602 4.2822 -0.8899 H 1 noname 0.0536 42 H17 -4.3109 3.0340 0.2534 H 1 noname 0.0536 43 H18 -3.8129 2.5756 -1.3928 H 1 noname 0.0536 @BOND 1 1 16 1 2 2 15 1 3 2 23 1 4 3 19 1 5 3 25 1 6 4 14 1 7 4 37 1 8 5 15 2 9 6 19 2 10 7 11 2 11 7 13 1 12 8 9 2 13 8 10 1 14 8 12 1 15 9 11 1 16 9 15 1 17 10 13 2 18 10 19 1 19 11 14 1 20 12 16 1 21 12 17 2 22 13 18 1 23 14 26 1 24 14 27 1 25 16 20 2 26 17 21 1 27 17 28 1 28 18 29 1 29 18 30 1 30 18 31 1 31 20 22 1 32 20 32 1 33 21 22 2 34 21 33 1 35 22 34 1 36 23 24 1 37 23 35 1 38 23 36 1 39 24 38 1 40 24 39 1 41 24 40 1 42 25 41 1 43 25 42 1 44 25 43 1 @SUBSTRUCTURE 1 noname 1