@MOLECULE DB04722 53 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.6329 -0.7355 4.7263 Cl 1 noname -0.0757 2 C1 0.1076 0.3018 3.6210 C.2 1 noname 0.0094 3 C2 -0.4530 0.4922 2.3223 C.2 1 noname 0.0862 4 C3 1.2947 0.9949 3.9716 C.2 1 noname 0.0129 5 N1 0.1837 1.3255 1.4366 N.2 1 noname -0.1901 6 C4 -1.7084 -0.1385 1.9126 C.3 1 noname 0.0669 7 C5 1.9311 1.8510 3.0452 C.2 1 noname -0.0071 8 O1 -0.3247 1.4867 0.2510 O.3 1 noname -0.2353 9 C6 1.3456 1.9990 1.7606 C.2 1 noname 0.0777 10 C7 -2.7861 0.9142 1.6247 C.2 1 noname 0.0422 11 N2 1.9521 2.8492 0.9303 N.3 1 noname -0.0917 12 O2 -2.6084 2.1455 1.7464 O.2 1 noname -0.2944 13 N3 -4.0370 0.3148 1.1943 N.3 1 noname -0.0736 14 C8 1.1113 3.8555 0.4679 C.3 1 noname 0.0716 15 C9 -5.1420 1.1344 0.8854 C.3 1 noname 0.0364 16 C10 1.5406 4.9380 -0.5312 C.3 1 noname 0.3034 17 C11 -6.2696 0.2993 0.4819 C.2 1 noname -0.0369 18 C12 -4.7718 2.0794 -0.2594 C.3 1 noname -0.0451 19 F1 2.6701 5.5635 -0.0701 F 1 noname -0.1979 20 F2 1.9676 4.3905 -1.7134 F 1 noname -0.1979 21 C13 0.4730 5.9619 -0.7937 C.2 1 noname 0.0843 22 C14 -7.4585 0.3421 1.2008 C.2 1 noname -0.0178 23 C15 -6.1542 -0.5386 -0.6211 C.2 1 noname -0.0482 24 N4 0.8355 6.9300 -1.7076 N.2 1 noname -0.1643 25 C16 -0.8342 6.0397 -0.2121 C.2 1 noname 0.0173 26 C17 -8.5320 -0.4529 0.8166 C.2 1 noname -0.0102 27 C18 -7.2277 -1.3336 -1.0053 C.2 1 noname -0.0487 28 O3 2.0256 6.8418 -2.2234 O.3 1 noname -0.2341 29 C19 0.0461 7.9844 -2.1229 C.2 1 noname 0.0572 30 C20 -1.6874 7.0982 -0.5991 C.2 1 noname -0.0114 31 Cl2 -9.9749 -0.4009 1.6891 Cl 1 noname -0.0841 32 C21 -8.4166 -1.2908 -0.2864 C.2 1 noname -0.0267 33 C22 -1.2528 8.0718 -1.5528 C.2 1 noname -0.0061 34 H1 1.7234 0.8680 4.9657 H 1 noname 0.0640 35 H2 -1.4892 -0.6430 0.9715 H 1 noname 0.0428 36 H3 -2.0416 -0.7152 2.7754 H 1 noname 0.0428 37 H4 2.8451 2.3809 3.3132 H 1 noname 0.0657 38 H5 2.9257 2.7443 0.6828 H 1 noname 0.1299 39 H6 -4.1399 -0.6863 1.1086 H 1 noname 0.1316 40 H7 0.3409 3.2717 -0.0357 H 1 noname 0.0499 41 H8 0.8793 4.3791 1.3953 H 1 noname 0.0499 42 H9 -5.3998 1.6606 1.8046 H 1 noname 0.0517 43 H10 -4.4886 1.4956 -1.1353 H 1 noname 0.0250 44 H11 -5.6284 2.7079 -0.5032 H 1 noname 0.0250 45 H12 -3.9347 2.7079 0.0445 H 1 noname 0.0250 46 H13 -7.5489 0.9992 2.0658 H 1 noname 0.0641 47 H14 -5.2219 -0.5722 -1.1849 H 1 noname 0.0626 48 H15 -1.1752 5.3031 0.5154 H 1 noname 0.0644 49 H16 -7.1372 -1.9907 -1.8703 H 1 noname 0.0623 50 H17 0.4235 8.7006 -2.8527 H 1 noname 0.0856 51 H18 -2.6833 7.1639 -0.1610 H 1 noname 0.0623 52 H19 -9.2584 -1.9142 -0.5877 H 1 noname 0.0638 53 H20 -1.9156 8.8855 -1.8469 H 1 noname 0.0639 @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 1 8 5 9 2 9 6 10 1 10 7 9 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 1 15 15 13 1 16 14 16 1 17 15 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 16 21 1 22 17 22 2 23 17 23 1 24 21 24 2 25 21 25 1 26 22 26 1 27 23 27 2 28 24 28 1 29 24 29 1 30 25 30 2 31 26 31 1 32 26 32 2 33 27 32 1 34 29 33 2 35 30 33 1 36 4 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 11 38 1 41 13 39 1 42 14 40 1 43 14 41 1 44 15 42 1 45 18 43 1 46 18 44 1 47 18 45 1 48 22 46 1 49 23 47 1 50 25 48 1 51 27 49 1 52 29 50 1 53 30 51 1 54 32 52 1 55 33 53 1 @SUBSTRUCTURE 1 noname 1