@MOLECULE 71315272 49 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.0012 -2.9326 -5.7649 Cl 1 noname -0.0845 2 F1 0.9649 0.1364 8.8107 F 1 noname -0.1588 3 O1 -2.9538 -4.4430 0.1653 O.3 1 noname -0.3849 4 O2 0.1920 -0.3136 6.5748 O.2 1 noname -0.2938 5 N1 -2.0292 -1.0926 2.2441 N.3 1 noname -0.3030 6 C1 -2.4229 -3.1298 0.0650 C.3 1 noname 0.0922 7 C2 -1.1965 -3.2017 1.0361 C.3 1 noname -0.0070 8 C3 -3.5889 -2.1835 0.5189 C.3 1 noname -0.0070 9 C4 -1.3389 -2.4217 2.3785 C.3 1 noname 0.0013 10 C5 -3.0521 -0.8777 1.1663 C.3 1 noname 0.0013 11 C6 -2.5931 -0.7036 3.5357 C.3 1 noname -0.0014 12 C7 -2.0114 -3.0218 -1.3592 C.2 1 noname -0.0370 13 C8 -1.4708 -0.5932 4.5697 C.3 1 noname -0.0331 14 C9 -1.6257 -4.2340 -2.0406 C.2 1 noname -0.0376 15 C10 -2.0339 -1.7703 -2.0964 C.2 1 noname -0.0376 16 C11 -2.0610 -0.1861 5.9214 C.3 1 noname 0.0121 17 C12 -1.2900 -4.2051 -3.4220 C.2 1 noname -0.0234 18 C13 -1.7268 -1.7275 -3.4794 C.2 1 noname -0.0234 19 C14 -0.9901 -0.0808 6.9081 C.2 1 noname 0.1110 20 C15 -1.3622 -2.9573 -4.1171 C.2 1 noname -0.0119 21 C16 -1.2849 0.2784 8.2181 C.2 1 noname 0.0293 22 C17 -0.2654 0.3787 9.1576 C.2 1 noname 0.0572 23 C18 -2.5994 0.5372 8.5887 C.2 1 noname -0.0071 24 C19 -0.5602 0.7378 10.4676 C.2 1 noname 0.0021 25 C20 -2.8942 0.8964 9.8988 C.2 1 noname -0.0530 26 C21 -1.8747 0.9967 10.8382 C.2 1 noname -0.0291 27 H1 -4.2255 -2.7074 1.2318 H 1 noname 0.0312 28 H2 -4.2406 -1.9510 -0.3234 H 1 noname 0.0312 29 H3 -0.9594 -4.2448 1.2454 H 1 noname 0.0312 30 H4 -0.3774 -2.7170 0.5048 H 1 noname 0.0312 31 H5 -3.8860 -0.3012 1.5666 H 1 noname 0.0431 32 H6 -2.5324 -0.3684 0.3548 H 1 noname 0.0431 33 H7 -1.8737 -3.0375 3.1015 H 1 noname 0.0431 34 H8 -0.3710 -2.2875 2.8616 H 1 noname 0.0431 35 H9 -3.3127 -1.4556 3.8593 H 1 noname 0.0430 36 H10 -3.0935 0.2599 3.4383 H 1 noname 0.0430 37 H11 -0.9705 -1.5566 4.6671 H 1 noname 0.0284 38 H12 -0.7513 0.1589 4.2461 H 1 noname 0.0284 39 H13 -3.7426 -4.5213 -0.4109 H 1 noname 0.2113 40 H14 -1.5937 -5.1157 -1.5288 H 1 noname 0.0627 41 H15 -2.2752 -0.9068 -1.6099 H 1 noname 0.0627 42 H16 -2.7805 -0.9382 6.2450 H 1 noname 0.0350 43 H17 -2.5614 0.7773 5.8240 H 1 noname 0.0350 44 H18 -1.0040 -5.0558 -3.9067 H 1 noname 0.0638 45 H19 -1.7640 -0.8523 -4.0019 H 1 noname 0.0638 46 H20 -3.3475 0.4637 7.8994 H 1 noname 0.0631 47 H21 0.1879 0.8114 11.1570 H 1 noname 0.0653 48 H22 -3.8588 1.0864 10.1707 H 1 noname 0.0622 49 H23 -2.0910 1.2602 11.7995 H 1 noname 0.0623 @BOND 1 1 20 1 2 2 22 1 3 3 6 1 4 3 39 1 5 4 19 2 6 5 9 1 7 5 10 1 8 5 11 1 9 6 7 1 10 6 8 1 11 6 12 1 12 7 9 1 13 7 29 1 14 7 30 1 15 8 10 1 16 8 27 1 17 8 28 1 18 9 33 1 19 9 34 1 20 10 31 1 21 10 32 1 22 11 13 1 23 11 35 1 24 11 36 1 25 12 14 2 26 12 15 1 27 13 16 1 28 13 37 1 29 13 38 1 30 14 17 1 31 14 40 1 32 15 18 2 33 15 41 1 34 16 19 1 35 16 42 1 36 16 43 1 37 17 20 2 38 17 44 1 39 18 20 1 40 18 45 1 41 19 21 1 42 21 22 1 43 21 23 2 44 22 24 2 45 23 25 1 46 23 46 1 47 24 26 1 48 24 47 1 49 25 26 2 50 25 48 1 51 26 49 1 @SUBSTRUCTURE 1 noname 1