@MOLECULE DB06969 54 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.0664 -1.4711 0.6729 Cl 1 noname -0.0675 2 C1 -4.8618 -0.6629 -0.1883 C.2 1 noname 0.0324 3 C2 -4.5016 -1.1351 -1.4896 C.2 1 noname 0.0404 4 C3 -4.2329 0.4685 0.3996 C.2 1 noname 0.0200 5 O1 -5.0633 -2.2667 -1.9885 O.3 1 noname -0.2655 6 C4 -3.5534 -0.4224 -2.2824 C.2 1 noname 0.0150 7 C5 -3.2546 1.1105 -0.3916 C.2 1 noname 0.0095 8 C6 -4.2928 -3.3780 -1.5453 C.3 1 noname 0.0662 9 C7 -2.9084 0.7247 -1.7375 C.2 1 noname 0.0130 10 Cl2 -2.4339 2.4200 0.2848 Cl 1 noname -0.0780 11 C8 -4.8216 -4.6496 -2.1980 C.3 1 noname 0.0223 12 C9 -1.9887 1.4839 -2.5383 C.2 1 noname 0.0460 13 N1 -4.0523 -5.8037 -1.7233 N.3 1 noname -0.3009 14 N2 -1.1929 0.8288 -3.4661 N.2 1 noname -0.2214 15 C10 -1.8699 2.9096 -2.4485 C.2 1 noname 0.0104 16 C11 -4.7065 -6.9915 -2.2588 C.3 1 noname -0.0016 17 C12 -2.7076 -5.9432 -2.3479 C.3 1 noname -0.0016 18 C13 -0.3107 1.4375 -4.3109 C.2 1 noname 0.0937 19 C14 -0.9828 3.4972 -3.3615 C.2 1 noname 0.0982 20 C15 -2.5079 3.8389 -1.5823 C.2 1 noname 0.0366 21 C16 -3.6383 -8.0624 -1.9371 C.3 1 noname -0.0392 22 C17 -2.2750 -7.3766 -2.0876 C.3 1 noname -0.0392 23 N3 -0.2241 2.7979 -4.2489 N.2 1 noname -0.2005 24 N4 0.4393 0.7288 -5.1657 N.3 1 noname -0.0791 25 S1 -1.1160 5.2334 -3.0479 S.3 1 noname -0.1333 26 C18 -2.2347 5.2110 -1.6921 C.2 1 noname 0.0692 27 C19 -2.7191 6.2692 -0.9321 C.2 1 noname 0.0360 28 O2 -2.3553 7.4381 -1.1848 O.2 1 noname -0.2894 29 N5 -3.5759 6.0363 0.0714 N.3 1 noname -0.0723 30 C20 -4.0673 7.1098 0.8424 C.3 1 noname 0.0002 31 C21 -5.0199 6.5746 1.9133 C.3 1 noname -0.0522 32 H1 -4.4860 0.8231 1.3988 H 1 noname 0.0655 33 H2 -3.3238 -0.7515 -3.2958 H 1 noname 0.0658 34 H3 -3.2837 -3.2029 -1.9182 H 1 noname 0.0585 35 H4 -4.4725 -3.4506 -0.4726 H 1 noname 0.0585 36 H5 -5.8408 -4.7995 -1.8418 H 1 noname 0.0454 37 H6 -4.6234 -4.5742 -3.2671 H 1 noname 0.0454 38 H7 -5.6001 -7.1784 -1.6633 H 1 noname 0.0430 39 H8 -4.7869 -6.8707 -3.3391 H 1 noname 0.0430 40 H9 -2.8375 -5.8233 -3.4235 H 1 noname 0.0430 41 H10 -2.0295 -5.2855 -1.8041 H 1 noname 0.0430 42 H11 -3.2139 3.4958 -0.8260 H 1 noname 0.0647 43 H12 -3.7503 -8.3331 -0.8872 H 1 noname 0.0280 44 H13 -3.7010 -8.8307 -2.7078 H 1 noname 0.0280 45 H14 -1.7881 -7.7588 -2.9848 H 1 noname 0.0280 46 H15 -1.7574 -7.4126 -1.1291 H 1 noname 0.0280 47 H16 0.1212 -0.1741 -5.4878 H 1 noname 0.1273 48 H17 1.3228 1.0974 -5.4878 H 1 noname 0.1273 49 H18 -3.8441 5.0777 0.2422 H 1 noname 0.1313 50 H19 -3.1943 7.5289 1.3429 H 1 noname 0.0430 51 H20 -4.6445 7.7221 0.1495 H 1 noname 0.0430 52 H21 -4.6190 6.7998 2.9016 H 1 noname 0.0243 53 H22 -5.9956 7.0472 1.8007 H 1 noname 0.0243 54 H23 -5.1237 5.4954 1.8007 H 1 noname 0.0243 @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 6 9 2 9 7 10 1 10 7 9 1 11 8 11 1 12 9 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 15 19 2 20 15 20 1 21 16 21 1 22 17 22 1 23 18 23 2 24 18 24 1 25 19 25 1 26 19 23 1 27 20 26 2 28 21 22 1 29 25 26 1 30 26 27 1 31 27 28 2 32 27 29 1 33 29 30 1 34 30 31 1 35 4 32 1 36 6 33 1 37 8 34 1 38 8 35 1 39 11 36 1 40 11 37 1 41 16 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 24 47 1 51 24 48 1 52 29 49 1 53 30 50 1 54 30 51 1 55 31 52 1 56 31 53 1 57 31 54 1 @SUBSTRUCTURE 1 noname 1