@MOLECULE 91810511 43 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.8014 4.2375 0.2496 Cl 1 noname 0.0000 2 O1 -3.5825 -3.8718 3.2819 O.3 1 noname 0.0000 3 O2 2.4409 -0.6676 -0.0833 O.3 1 noname 0.0000 4 N1 -2.5678 -3.2539 2.6365 N.3 1 noname 0.0000 5 N2 -1.5397 -1.1603 1.0300 N.3 1 noname 0.0000 6 N3 -0.0748 -1.9419 -0.3981 N.2 1 noname 0.0000 7 C1 -2.2074 -2.0026 3.3607 C.3 1 noname 0.0000 8 C2 -2.8312 -3.2700 1.1582 C.3 1 noname 0.0000 9 C3 -1.5248 -0.9040 2.4701 C.3 1 noname 0.0000 10 C4 -2.7148 -1.8588 0.4925 C.3 1 noname 0.0000 11 C5 -1.3586 -4.0658 2.7630 C.3 1 noname 0.0000 12 C6 -0.4528 -0.9033 0.2642 C.2 1 noname 0.0000 13 C7 0.1991 0.3505 0.1650 C.2 1 noname 0.0000 14 C8 1.6237 0.4440 -0.0402 C.2 1 noname 0.0000 15 C9 -0.5647 1.5603 0.2567 C.2 1 noname 0.0000 16 C10 0.9007 -2.1979 -1.2139 C.2 1 noname 0.0000 17 C11 2.1836 -1.5481 -1.1050 C.2 1 noname 0.0000 18 C12 2.2912 1.7015 -0.1466 C.2 1 noname 0.0000 19 C13 0.0960 2.8128 0.1453 C.2 1 noname 0.0000 20 C14 1.5073 2.8843 -0.0537 C.2 1 noname 0.0000 21 C15 0.6125 -3.1811 -2.2036 C.2 1 noname 0.0000 22 C16 3.2229 -1.9110 -2.0093 C.2 1 noname 0.0000 23 C17 1.6624 -3.5224 -3.0971 C.2 1 noname 0.0000 24 C18 2.9403 -2.9024 -3.0043 C.2 1 noname 0.0000 25 H1 -3.8238 -3.6795 0.9705 H 1 noname 0.0000 26 H2 -2.0958 -3.9450 0.7205 H 1 noname 0.0000 27 H3 -3.0977 -1.5865 3.8323 H 1 noname 0.0000 28 H4 -1.5547 -2.2453 4.1992 H 1 noname 0.0000 29 H5 -1.9836 0.0639 2.6717 H 1 noname 0.0000 30 H6 -0.4750 -0.7937 2.7418 H 1 noname 0.0000 31 H7 -3.6124 -1.2796 0.7093 H 1 noname 0.0000 32 H8 -2.6289 -2.0041 -0.5844 H 1 noname 0.0000 33 H9 -0.5351 -3.5743 2.2450 H 1 noname 0.0000 34 H10 -1.5319 -5.0470 2.3210 H 1 noname 0.0000 35 H11 -1.1073 -4.1815 3.8173 H 1 noname 0.0000 36 H12 -1.5737 1.5220 0.4008 H 1 noname 0.0000 37 H13 3.3006 1.7501 -0.2852 H 1 noname 0.0000 38 H14 1.9595 3.7954 -0.1301 H 1 noname 0.0000 39 H15 -0.3061 -3.6199 -2.2676 H 1 noname 0.0000 40 H16 4.1439 -1.4766 -1.9500 H 1 noname 0.0000 41 H17 1.4977 -4.2246 -3.8183 H 1 noname 0.0000 42 H18 3.6725 -3.1704 -3.6619 H 1 noname 0.0000 43 H19 -4.3605 -3.2766 3.3128 H 1 noname 0.0000 @BOND 1 1 19 1 2 2 4 1 3 2 43 1 4 3 14 1 5 3 17 1 6 4 7 1 7 4 8 1 8 4 11 1 9 5 9 1 10 5 10 1 11 5 12 1 12 6 12 2 13 6 16 1 14 7 9 1 15 7 27 1 16 7 28 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 29 1 21 9 30 1 22 10 31 1 23 10 32 1 24 11 33 1 25 11 34 1 26 11 35 1 27 12 13 1 28 13 14 2 29 13 15 1 30 14 18 1 31 15 19 2 32 15 36 1 33 16 17 1 34 16 21 2 35 17 22 2 36 18 20 2 37 18 37 1 38 19 20 1 39 20 38 1 40 21 23 1 41 21 39 1 42 22 24 1 43 22 40 1 44 23 24 2 45 23 41 1 46 24 42 1 @SUBSTRUCTURE 1 noname 1