@MOLECULE 174718 60 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.4133 -0.5922 0.3494 Cl 1 noname -0.0829 2 C1 6.7385 -0.4920 0.5248 C.2 1 noname -0.0034 3 C2 5.9379 -0.3229 -0.6486 C.2 1 noname -0.0190 4 C3 6.1830 -0.5799 1.8408 C.2 1 noname -0.0190 5 C4 4.5269 -0.2259 -0.4905 C.2 1 noname -0.0233 6 C5 4.7685 -0.4832 1.9774 C.2 1 noname -0.0233 7 C6 3.9147 -0.2905 0.8219 C.2 1 noname -0.0262 8 C7 2.4899 -0.1330 0.9084 C.2 1 noname 0.0303 9 N1 1.6881 -0.4961 -0.1489 N.2 1 noname -0.2031 10 C8 1.8645 0.4415 2.0693 C.2 1 noname -0.0091 11 C9 0.3230 -0.3470 -0.1894 C.2 1 noname 0.0514 12 C10 0.4782 0.6018 2.0974 C.2 1 noname -0.0133 13 N2 -0.4307 -0.6601 -1.2828 N.2 1 noname -0.2302 14 C11 -0.2874 0.2003 0.9765 C.2 1 noname -0.0108 15 C12 -1.7930 -0.4953 -1.2972 C.2 1 noname 0.0952 16 C13 -1.6953 0.3733 0.9386 C.2 1 noname 0.0567 17 N3 -2.3615 0.0025 -0.1753 N.2 1 noname -0.2368 18 N4 -2.6458 -0.7181 -2.3466 N.3 1 noname -0.0544 19 N5 -2.4526 1.0117 1.8831 N.3 1 noname -0.0852 20 C14 -2.2976 -0.2388 -3.6671 C.3 1 noname 0.0322 21 C15 -3.9795 -1.2745 -2.1111 C.3 1 noname 0.0322 22 C16 -2.9972 0.3071 3.0238 C.3 1 noname 0.0365 23 C17 -2.7614 2.3979 1.6404 C.3 1 noname 0.0284 24 C18 -3.4766 0.5198 -4.3516 C.3 1 noname 0.0684 25 C19 -5.0823 -0.2618 -2.5692 C.3 1 noname 0.0684 26 C20 -4.4623 0.7365 3.3547 C.3 1 noname 0.0625 27 C21 -2.1070 0.5481 4.2446 C.3 1 noname -0.0469 28 C22 -4.3003 2.6201 1.5896 C.3 1 noname 0.0599 29 O1 -4.5859 0.7912 -3.4492 O.3 1 noname -0.3727 30 C23 -2.9839 1.8796 -4.8393 C.3 1 noname -0.0374 31 C24 -5.6636 0.4648 -1.3591 C.3 1 noname -0.0374 32 O2 -5.0425 1.5842 2.3123 O.3 1 noname -0.3783 33 H1 6.3916 -0.2693 -1.6382 H 1 noname 0.0638 34 H2 6.8196 -0.7168 2.7149 H 1 noname 0.0638 35 H3 3.9107 -0.1012 -1.3810 H 1 noname 0.0630 36 H4 4.3357 -0.5574 2.9751 H 1 noname 0.0630 37 H5 2.4461 0.7582 2.9351 H 1 noname 0.0645 38 H6 0.0022 1.0324 2.9783 H 1 noname 0.0632 39 H7 -1.4971 0.4817 -3.4991 H 1 noname 0.0462 40 H8 -2.1059 -1.1407 -4.2485 H 1 noname 0.0462 41 H9 -4.0449 -2.1510 -2.7557 H 1 noname 0.0462 42 H10 -4.0593 -1.3860 -1.0297 H 1 noname 0.0462 43 H11 -2.9741 -0.7371 2.7118 H 1 noname 0.0492 44 H12 -2.3756 2.9312 2.5092 H 1 noname 0.0459 45 H13 -2.3606 2.6090 0.6490 H 1 noname 0.0459 46 H14 -3.8820 -0.1093 -5.1441 H 1 noname 0.0613 47 H15 -5.8228 -0.8197 -3.1424 H 1 noname 0.0613 48 H16 -5.0734 -0.1661 3.3553 H 1 noname 0.0582 49 H17 -4.4233 1.3688 4.2417 H 1 noname 0.0582 50 H18 -1.8002 -0.4095 4.6654 H 1 noname 0.0247 51 H19 -1.2242 1.1128 3.9448 H 1 noname 0.0247 52 H20 -2.6624 1.1128 4.9935 H 1 noname 0.0247 53 H21 -4.5106 3.5446 2.1274 H 1 noname 0.0580 54 H22 -4.6075 2.5129 0.5493 H 1 noname 0.0580 55 H23 -2.7548 2.5120 -3.9815 H 1 noname 0.0257 56 H24 -2.0858 1.7458 -5.4422 H 1 noname 0.0257 57 H25 -3.7593 2.3521 -5.4422 H 1 noname 0.0257 58 H26 -6.0138 -0.2660 -0.6302 H 1 noname 0.0257 59 H27 -4.8938 1.0896 -0.9062 H 1 noname 0.0257 60 H28 -6.4983 1.0896 -1.6770 H 1 noname 0.0257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 19 1 21 16 17 1 22 18 20 1 23 18 21 1 24 22 19 1 25 19 23 1 26 24 20 1 27 25 21 1 28 22 26 1 29 22 27 1 30 23 28 1 31 24 29 1 32 24 30 1 33 25 31 1 34 25 29 1 35 26 32 1 36 28 32 1 37 3 33 1 38 4 34 1 39 5 35 1 40 6 36 1 41 10 37 1 42 12 38 1 43 20 39 1 44 20 40 1 45 21 41 1 46 21 42 1 47 22 43 1 48 23 44 1 49 23 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 30 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 31 60 1 @SUBSTRUCTURE 1 noname 1