@MOLECULE 58124325 48 50 1 SMALL USER_CHARGES @ATOM 1 F1 3.9475 4.8393 5.7544 F 1 noname -0.1658 2 O1 3.3078 -0.9587 1.1397 O.2 1 noname -0.2821 3 O2 3.9249 -3.5273 -1.3791 O.2 1 noname -0.2923 4 N1 1.7984 -1.8499 -0.3215 N.3 1 noname -0.0580 5 N2 1.3048 2.5436 0.6006 N.3 1 noname 0.0123 6 N3 2.1923 1.5928 0.5787 N.2 1 noname -0.2517 7 N4 2.2360 -4.9323 -1.8485 N.3 1 noname -0.0851 8 C1 0.5755 -3.9155 0.2673 C.3 1 noname -0.0227 9 C2 1.9764 -3.2466 -0.0381 C.3 1 noname 0.0901 10 C3 0.2413 0.6384 0.3848 C.2 1 noname 0.0233 11 C4 0.0758 2.0130 0.4798 C.2 1 noname -0.0420 12 C5 1.6079 0.3925 0.4443 C.2 1 noname 0.0706 13 C6 0.6778 -5.3390 0.8926 C.3 1 noname -0.0608 14 C7 -0.4424 -3.7715 -0.9092 C.3 1 noname -0.0608 15 C8 2.2937 -0.8328 0.4171 C.2 1 noname 0.0537 16 C9 1.6268 3.9182 0.7458 C.3 1 noname 0.0071 17 C10 2.7492 -3.9011 -1.1337 C.2 1 noname 0.0414 18 C11 -0.8792 -0.2121 0.3201 C.2 1 noname -0.0222 19 C12 -1.1982 2.5991 0.4902 C.2 1 noname -0.0319 20 C13 2.2286 4.1753 2.0621 C.2 1 noname -0.0497 21 C14 -2.1608 0.3529 0.3955 C.2 1 noname -0.0508 22 C15 -2.3230 1.7491 0.4750 C.2 1 noname -0.0487 23 C16 3.4511 3.5523 2.4143 C.2 1 noname -0.0390 24 C17 1.5954 5.0377 2.9876 C.2 1 noname -0.0390 25 C18 4.0257 3.7663 3.6748 C.2 1 noname -0.0066 26 C19 2.1858 5.2650 4.2493 C.2 1 noname -0.0066 27 C20 3.3977 4.6291 4.5927 C.2 1 noname 0.0189 28 H1 0.1102 -3.3066 1.0396 H 1 noname 0.0318 29 H2 2.5452 -3.3318 0.9040 H 1 noname 0.0569 30 H3 1.2131 -1.6192 -1.0562 H 1 noname 0.1322 31 H4 -0.3105 -5.7941 0.9260 H 1 noname 0.0234 32 H5 1.3808 -6.0164 0.4011 H 1 noname 0.0234 33 H6 1.0507 -5.2179 1.9096 H 1 noname 0.0234 34 H7 -1.3828 -4.2508 -0.6368 H 1 noname 0.0234 35 H8 -0.6182 -2.7148 -1.1104 H 1 noname 0.0234 36 H9 -0.0365 -4.2486 -1.8013 H 1 noname 0.0234 37 H10 0.7223 4.5167 0.6366 H 1 noname 0.0541 38 H11 2.4143 4.1147 0.0183 H 1 noname 0.0541 39 H12 -0.7624 -1.2159 0.2408 H 1 noname 0.0630 40 H13 -1.3113 3.6157 0.5196 H 1 noname 0.0643 41 H14 -3.2585 2.1502 0.5475 H 1 noname 0.0623 42 H15 -2.9778 -0.2647 0.4171 H 1 noname 0.0622 43 H16 1.2749 -5.1382 -1.7664 H 1 noname 0.1271 44 H17 2.7841 -5.4215 -2.4964 H 1 noname 0.1271 45 H18 3.9423 2.9286 1.7712 H 1 noname 0.0627 46 H19 0.7108 5.5072 2.7660 H 1 noname 0.0627 47 H20 4.8997 3.2918 3.9103 H 1 noname 0.0653 48 H21 1.7339 5.8947 4.9147 H 1 noname 0.0653 @BOND 1 1 27 1 2 2 15 2 3 3 17 2 4 9 4 1 5 4 15 1 6 4 30 1 7 5 6 1 8 5 11 1 9 5 16 1 10 6 12 2 11 7 17 1 12 7 43 1 13 7 44 1 14 8 9 1 15 8 13 1 16 8 14 1 17 8 28 1 18 9 17 1 19 9 29 1 20 10 11 1 21 10 12 1 22 10 18 2 23 11 19 2 24 12 15 1 25 13 31 1 26 13 32 1 27 13 33 1 28 14 34 1 29 14 35 1 30 14 36 1 31 16 20 1 32 16 37 1 33 16 38 1 34 18 21 1 35 18 39 1 36 19 22 1 37 19 40 1 38 20 23 2 39 20 24 1 40 21 22 2 41 21 42 1 42 22 41 1 43 23 25 1 44 23 45 1 45 24 26 2 46 24 46 1 47 25 27 2 48 25 47 1 49 26 27 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1