@MOLECULE 76957315 33 33 1 SMALL USER_CHARGES @ATOM 1 S1 -1.9822 -0.0732 0.3886 S 1 noname 0.0012 2 F1 -4.5358 -0.2836 -0.4252 F 1 noname -0.1529 3 F2 -3.1842 0.8651 -1.7447 F 1 noname -0.1529 4 F3 -3.1017 -1.4152 -1.6259 F 1 noname -0.1529 5 O1 -2.1313 1.3737 1.0782 O.2 1 noname -0.1619 6 O2 -2.3240 -1.1755 1.5079 O.2 1 noname -0.1619 7 O3 0.7294 -5.9815 2.4018 O.2 1 noname -0.2773 8 N1 -0.3698 -0.2676 -0.1888 N.3 1 noname 0.1000 9 N2 0.7555 -4.8115 0.4919 N.3 1 noname -0.1418 10 C1 0.0238 -1.4325 -0.7753 C.2 1 noname -0.0320 11 C2 -0.1565 -1.6699 -2.1526 C.2 1 noname -0.0439 12 C3 0.3135 -4.0532 -1.7850 C.2 1 noname -0.0466 13 C4 0.5370 -3.7886 -0.3965 C.2 1 noname -0.0354 14 C5 0.5199 -2.4470 0.0603 C.2 1 noname -0.0233 15 C6 -0.0444 -2.9910 -2.6350 C.2 1 noname -0.0622 16 C7 -0.4578 -0.5569 -3.0827 C.3 1 noname 0.0030 17 C8 0.4124 -5.4130 -2.3868 C.3 1 noname 0.0024 18 C9 -3.2629 -0.2368 -0.9298 C.3 1 noname 0.5202 19 C10 0.3205 -4.9691 1.7885 C.2 1 noname 0.1271 20 C11 -0.6447 -4.1410 2.5303 C.3 1 noname 0.0098 21 H1 0.8050 -2.2470 1.0185 H 1 noname 0.0656 22 H2 -0.2504 -3.1989 -3.6093 H 1 noname 0.0629 23 H3 -0.4801 -0.8536 -4.1315 H 1 noname 0.0280 24 H4 -1.4108 -0.1040 -2.8918 H 1 noname 0.0280 25 H5 0.2836 0.2200 -2.9974 H 1 noname 0.0280 26 H6 -0.5249 -5.7122 -2.8847 H 1 noname 0.0280 27 H7 0.6797 -6.2210 -1.6922 H 1 noname 0.0280 28 H8 1.1925 -5.3795 -3.1532 H 1 noname 0.0280 29 H9 1.2634 -5.5699 0.1579 H 1 noname 0.1370 30 H10 -1.2413 -3.5113 1.8735 H 1 noname 0.0324 31 H11 -1.3033 -4.7849 3.1132 H 1 noname 0.0324 32 H12 -0.1027 -3.5532 3.2711 H 1 noname 0.0324 33 H13 0.2559 -0.0320 0.5140 H 1 noname 0.1505 @BOND 1 1 5 2 2 1 6 2 3 1 8 1 4 1 18 1 5 2 18 1 6 3 18 1 7 4 18 1 8 7 19 2 9 8 10 1 10 8 33 1 11 9 13 1 12 9 19 1 13 9 29 1 14 10 11 2 15 10 14 1 16 11 15 1 17 11 16 1 18 12 13 1 19 12 15 2 20 12 17 1 21 13 14 2 22 14 21 1 23 15 22 1 24 16 23 1 25 16 24 1 26 16 25 1 27 17 26 1 28 17 27 1 29 17 28 1 30 19 20 1 31 20 30 1 32 20 31 1 33 20 32 1 @SUBSTRUCTURE 1 noname 1