@MOLECULE 100650 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5125 -0.4501 -2.4054 Cl 1 noname -0.0804 2 C1 1.8875 -0.1536 -2.1335 C.2 1 noname 0.0069 3 C2 1.2279 -0.7633 -1.0384 C.2 1 noname -0.0049 4 C3 1.2399 0.6856 -3.0606 C.2 1 noname -0.0179 5 C4 -0.1799 -0.5737 -0.8447 C.2 1 noname 0.0096 6 C5 -0.1348 0.9310 -2.9064 C.2 1 noname -0.0064 7 N1 -0.9021 -1.1940 0.1964 N.3 1 noname 0.0881 8 C6 -0.8144 0.3014 -1.8061 C.2 1 noname -0.0048 9 C7 -2.2641 -0.9166 0.3731 C.2 1 noname 0.0787 10 C8 -0.2674 -2.1220 1.0649 C.2 1 noname -0.0422 11 C9 -2.1827 0.5701 -1.6273 C.2 1 noname 0.0824 12 C10 -2.9004 -0.0273 -0.5577 C.2 1 noname 0.0839 13 C11 -3.0724 -1.5390 1.4143 C.2 1 noname 0.1065 14 C12 0.0977 -1.7417 2.4125 C.2 1 noname -0.0489 15 C13 0.1194 -3.4267 0.5637 C.2 1 noname -0.0489 16 O1 -2.7738 1.3640 -2.4153 O.2 1 noname -0.2952 17 C14 -4.3406 0.3200 -0.4525 C.3 1 noname 0.0348 18 O2 -4.1544 -2.0801 1.0723 O.2 1 noname -0.2557 19 O3 -2.7339 -1.5870 2.7456 O.3 1 noname -0.2082 20 C15 0.8362 -2.6343 3.2593 C.2 1 noname -0.0594 21 C16 0.9186 -4.3139 1.3620 C.2 1 noname -0.0594 22 N2 -4.6195 1.3937 0.4491 N.3 1 noname -0.0319 23 C17 -3.4833 -2.1942 3.8021 C.3 1 noname 0.0457 24 C18 1.2614 -3.8938 2.6989 C.2 1 noname -0.0622 25 C19 -5.9011 1.7420 0.7462 C.2 1 noname 0.0636 26 O4 -6.8473 1.0830 0.2505 O.2 1 noname -0.2492 27 O5 -6.1842 2.7966 1.5862 O.3 1 noname -0.1491 28 C20 -7.3999 3.3367 1.9752 C.2 1 noname 0.0069 29 C21 -7.3398 4.4744 2.8493 C.2 1 noname -0.0171 30 C22 -8.6815 2.8351 1.5421 C.2 1 noname -0.0171 31 C23 -8.5433 5.1139 3.2908 C.2 1 noname -0.0488 32 C24 -9.8938 3.4559 1.9700 C.2 1 noname -0.0488 33 C25 -9.7979 4.5880 2.8397 C.2 1 noname -0.0625 34 H1 1.8030 -1.3777 -0.3456 H 1 noname 0.0644 35 H2 1.7934 1.1375 -3.8837 H 1 noname 0.0638 36 H3 -0.6523 1.5824 -3.6106 H 1 noname 0.0631 37 H4 -0.1894 -0.7633 2.7976 H 1 noname 0.0629 38 H5 -0.1959 -3.7458 -0.4298 H 1 noname 0.0629 39 H6 -4.6426 0.6886 -1.4328 H 1 noname 0.0485 40 H7 -4.8376 -0.5484 -0.0200 H 1 noname 0.0485 41 H8 1.0658 -2.3655 4.2903 H 1 noname 0.0622 42 H9 1.2535 -5.2730 0.9669 H 1 noname 0.0622 43 H10 -3.8842 1.9257 0.8923 H 1 noname 0.1338 44 H11 -3.4213 -3.2789 3.7146 H 1 noname 0.0536 45 H12 -3.0739 -1.8832 4.7632 H 1 noname 0.0536 46 H13 -4.5257 -1.8832 3.7334 H 1 noname 0.0536 47 H14 1.8690 -4.5581 3.3135 H 1 noname 0.0622 48 H15 -6.3736 4.8554 3.1800 H 1 noname 0.0650 49 H16 -8.7348 1.9713 0.8795 H 1 noname 0.0650 50 H17 -8.5055 5.9787 3.9532 H 1 noname 0.0623 51 H18 -10.8622 3.0773 1.6429 H 1 noname 0.0623 52 H19 -10.7177 5.0692 3.1721 H 1 noname 0.0622 @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 10 15 1 16 11 16 2 17 11 12 1 18 12 17 1 19 13 18 2 20 13 19 1 21 14 20 1 22 15 21 2 23 17 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 25 26 2 29 25 27 1 30 27 28 1 31 28 29 2 32 28 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 3 34 1 38 4 35 1 39 6 36 1 40 14 37 1 41 15 38 1 42 17 39 1 43 17 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 29 48 1 52 30 49 1 53 31 50 1 54 32 51 1 55 33 52 1 @SUBSTRUCTURE 1 noname 1