@MOLECULE 67409219 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.2881 -0.7720 -1.5682 Cl 1 noname -0.0750 2 F1 8.0443 1.7114 -1.7014 F 1 noname -0.1661 3 F2 8.1711 0.5623 0.2159 F 1 noname -0.1661 4 F3 8.0904 2.7993 0.2548 F 1 noname -0.1661 5 O1 -0.6311 -4.5634 2.8854 O.3 1 noname -0.3946 6 O2 1.3679 0.2549 -0.1324 O.3 1 noname -0.1934 7 O3 -2.7190 -2.3844 -0.0668 O.3 1 noname -0.2805 8 O4 -2.9386 2.3699 0.1414 O.3 1 noname -0.2764 9 O5 -0.8276 3.6176 0.0196 O.2 1 noname -0.2919 10 N1 0.4069 -4.7240 0.2498 N.3 1 noname -0.3004 11 C1 0.1774 -2.4004 -0.0589 C.3 1 noname 0.0465 12 C2 -0.4084 -3.5937 0.6909 C.3 1 noname 0.0396 13 C3 0.4350 -3.0251 -1.4253 C.3 1 noname -0.0317 14 C4 0.7046 -4.4978 -1.1539 C.3 1 noname -0.0010 15 C5 -0.6552 -1.1606 -0.0827 C.2 1 noname 0.0062 16 C6 -0.2258 -3.3899 2.1962 C.3 1 noname 0.0593 17 C7 -0.3580 -5.9617 0.3924 C.3 1 noname -0.0129 18 C8 -0.0090 0.1167 -0.0753 C.2 1 noname 0.0532 19 C9 -2.0953 -1.1876 -0.0326 C.2 1 noname 0.0286 20 C10 -0.8002 1.3170 -0.0132 C.2 1 noname 0.0252 21 C11 -2.8854 -0.0159 0.0509 C.2 1 noname -0.0024 22 C12 -2.2145 1.2334 0.0604 C.2 1 noname 0.0450 23 C13 -0.1475 2.5698 -0.0261 C.2 1 noname 0.0945 24 C14 2.0249 1.4673 -0.1425 C.2 1 noname 0.0184 25 C15 1.2630 2.6582 -0.0897 C.2 1 noname 0.0740 26 C16 3.4127 1.5184 -0.2037 C.2 1 noname 0.0063 27 C17 4.1172 0.5117 -0.8536 C.2 1 noname 0.0213 28 C18 4.0958 2.5761 0.3851 C.2 1 noname -0.0161 29 C19 5.5049 0.5628 -0.9147 C.2 1 noname 0.0134 30 C20 5.4835 2.6272 0.3240 C.2 1 noname -0.0167 31 C21 6.1881 1.6205 -0.3259 C.2 1 noname 0.0059 32 C22 7.6457 1.6742 -0.3902 C.3 1 noname 0.4161 33 H1 1.1666 -2.1942 0.3581 H 1 noname 0.0371 34 H2 -1.4410 -3.7474 0.3775 H 1 noname 0.0497 35 H3 -0.4573 -2.9271 -2.0436 H 1 noname 0.0286 36 H4 1.2532 -2.5415 -1.9588 H 1 noname 0.0286 37 H5 0.0425 -5.1077 -1.7686 H 1 noname 0.0430 38 H6 1.7347 -4.8004 -1.3419 H 1 noname 0.0430 39 H7 -0.8338 -2.5471 2.5251 H 1 noname 0.0580 40 H8 0.8234 -3.1867 2.4107 H 1 noname 0.0580 41 H9 0.2500 -6.8045 0.0635 H 1 noname 0.0394 42 H10 -1.2595 -5.9041 -0.2175 H 1 noname 0.0394 43 H11 -0.6348 -6.0994 1.4377 H 1 noname 0.0394 44 H12 -3.9028 -0.0685 0.1025 H 1 noname 0.0677 45 H13 -0.5142 -4.4328 3.8496 H 1 noname 0.2100 46 H14 -3.6887 -2.2487 -0.0258 H 1 noname 0.2182 47 H15 1.7243 3.5679 -0.0974 H 1 noname 0.0691 48 H16 -3.8920 2.1473 0.1850 H 1 noname 0.2182 49 H17 3.5788 3.3147 0.8620 H 1 noname 0.0630 50 H18 6.0220 -0.1758 -1.3916 H 1 noname 0.0644 51 H19 5.9848 3.4033 0.7560 H 1 noname 0.0629 @BOND 1 1 27 1 2 2 32 1 3 3 32 1 4 4 32 1 5 5 16 1 6 5 45 1 7 6 18 1 8 6 24 1 9 7 19 1 10 7 46 1 11 8 22 1 12 8 48 1 13 9 23 2 14 10 12 1 15 10 14 1 16 10 17 1 17 11 12 1 18 11 13 1 19 11 15 1 20 11 33 1 21 12 16 1 22 12 34 1 23 13 14 1 24 13 35 1 25 13 36 1 26 14 37 1 27 14 38 1 28 15 18 1 29 15 19 2 30 16 39 1 31 16 40 1 32 17 41 1 33 17 42 1 34 17 43 1 35 18 20 2 36 19 21 1 37 20 22 1 38 20 23 1 39 21 22 2 40 21 44 1 41 23 25 1 42 24 25 2 43 24 26 1 44 25 47 1 45 26 27 2 46 26 28 1 47 27 29 1 48 28 30 2 49 28 49 1 50 29 31 2 51 29 50 1 52 30 31 1 53 30 51 1 54 31 32 1 @SUBSTRUCTURE 1 noname 1