@MOLECULE 118796421 54 55 1 SMALL USER_CHARGES @ATOM 1 F1 4.8267 -4.5139 -3.8211 F 1 noname -0.2509 2 O1 -1.8016 4.9378 2.7099 O.2 1 noname -0.2922 3 O2 1.7489 4.3047 0.4554 O.2 1 noname -0.2934 4 N1 -0.4831 4.5899 0.1660 N.3 1 noname -0.0676 5 N2 1.0430 0.2469 0.1350 N.3 1 noname -0.0341 6 N3 -2.9377 6.5428 1.6425 N.3 1 noname -0.0850 7 C1 -0.8086 7.0049 -0.3136 C.3 1 noname -0.0139 8 C2 -0.6869 5.8671 0.7918 C.3 1 noname 0.0926 9 C3 0.3965 6.9875 -1.2947 C.3 1 noname -0.0582 10 C4 -0.7701 8.4252 0.3257 C.3 1 noname -0.0582 11 C5 -1.9859 6.7744 -1.3114 C.3 1 noname -0.0582 12 C6 0.4831 2.4177 0.1018 C.2 1 noname 0.0069 13 C7 1.8493 -0.9262 0.1784 C.3 1 noname -0.0538 14 C8 -0.2968 0.3180 -0.0002 C.2 1 noname -0.0728 15 C9 -0.6899 1.6592 -0.0369 C.2 1 noname -0.0116 16 C10 -1.8319 5.7552 1.7611 C.2 1 noname 0.0416 17 C11 0.6192 3.8058 0.2267 C.2 1 noname 0.0234 18 C12 2.2915 -1.2945 -1.2424 C.3 1 noname -0.0369 19 C13 1.5249 1.5024 0.2336 C.2 1 noname -0.0603 20 C14 3.1221 -2.5708 -1.1867 C.3 1 noname -0.0493 21 C15 -1.2751 -0.6987 -0.0951 C.2 1 noname -0.0415 22 C16 -2.0483 2.0089 -0.1554 C.2 1 noname -0.0336 23 C17 3.5776 -2.9164 -2.6028 C.3 1 noname -0.0245 24 C18 -2.6333 -0.3461 -0.1765 C.2 1 noname -0.0508 25 C19 -3.0220 1.0007 -0.2161 C.2 1 noname -0.0531 26 C20 4.4116 -4.1963 -2.5547 C.3 1 noname 0.0895 27 H1 0.1872 6.0671 1.4293 H 1 noname 0.0572 28 H2 -1.0079 9.2010 -0.4018 H 1 noname 0.0236 29 H3 -1.3835 8.4984 1.2171 H 1 noname 0.0236 30 H4 -2.0108 7.5868 -2.0377 H 1 noname 0.0236 31 H5 -2.9273 6.7486 -0.7627 H 1 noname 0.0236 32 H6 -1.8418 5.8270 -1.8307 H 1 noname 0.0236 33 H7 0.2749 7.7796 -2.0336 H 1 noname 0.0236 34 H8 0.4398 6.0227 -1.8001 H 1 noname 0.0236 35 H9 1.3201 7.1481 -0.7386 H 1 noname 0.0236 36 H10 0.2506 8.5830 0.6741 H 1 noname 0.0236 37 H11 -1.2110 4.2765 -0.3746 H 1 noname 0.1322 38 H12 1.2731 -1.7477 0.6040 H 1 noname 0.0472 39 H13 2.7675 -0.7546 0.7402 H 1 noname 0.0472 40 H14 1.4123 -1.4601 -1.8651 H 1 noname 0.0283 41 H15 2.8748 -0.4939 -1.6974 H 1 noname 0.0283 42 H16 2.5077 1.7580 0.4030 H 1 noname 0.0799 43 H17 2.5127 -3.3839 -0.7924 H 1 noname 0.0268 44 H18 4.0000 -2.4491 -0.5522 H 1 noname 0.0268 45 H19 -1.0012 -1.6763 -0.0926 H 1 noname 0.0642 46 H20 -2.3958 2.9581 -0.1891 H 1 noname 0.0629 47 H21 2.7051 -3.0749 -3.2366 H 1 noname 0.0293 48 H22 4.1776 -2.1154 -3.0345 H 1 noname 0.0293 49 H23 -3.0158 7.1233 0.8706 H 1 noname 0.1271 50 H24 -3.6283 6.5412 2.3352 H 1 noname 0.1271 51 H25 -3.3514 -1.0705 -0.1962 H 1 noname 0.0623 52 H26 -4.0047 1.2668 -0.2781 H 1 noname 0.0622 53 H27 3.8057 -5.0101 -2.1561 H 1 noname 0.0623 54 H28 5.2820 -4.0404 -1.9174 H 1 noname 0.0623 @BOND 1 1 26 1 2 2 16 2 3 3 17 2 4 8 4 1 5 4 17 1 6 4 37 1 7 5 13 1 8 5 14 1 9 5 19 1 10 6 16 1 11 6 49 1 12 6 50 1 13 7 8 1 14 7 9 1 15 7 10 1 16 7 11 1 17 8 16 1 18 8 27 1 19 9 33 1 20 9 34 1 21 9 35 1 22 10 28 1 23 10 29 1 24 10 36 1 25 11 30 1 26 11 31 1 27 11 32 1 28 12 15 1 29 12 17 1 30 12 19 2 31 13 18 1 32 13 38 1 33 13 39 1 34 14 15 1 35 14 21 2 36 15 22 2 37 18 20 1 38 18 40 1 39 18 41 1 40 19 42 1 41 20 23 1 42 20 43 1 43 20 44 1 44 21 24 1 45 21 45 1 46 22 25 1 47 22 46 1 48 23 26 1 49 23 47 1 50 23 48 1 51 24 25 2 52 24 51 1 53 25 52 1 54 26 53 1 55 26 54 1 @SUBSTRUCTURE 1 noname 1