@MOLECULE 71316779 54 57 1 SMALL USER_CHARGES @ATOM 1 F1 -4.4184 2.3689 -5.0770 F 1 noname -0.1601 2 F2 -7.1441 -0.8227 -2.9673 F 1 noname -0.1633 3 O1 -1.5947 2.0248 -4.3829 O.3 1 noname -0.3349 4 O2 -1.6076 3.5538 -2.5394 O.3 1 noname -0.3331 5 O3 -0.2829 0.7436 -1.3021 O.3 1 noname -0.3849 6 O4 1.1180 3.3074 -3.5025 O.3 1 noname -0.3873 7 O5 0.7777 3.0664 0.0989 O.3 1 noname -0.3869 8 O6 -2.5547 5.8260 -0.9713 O.3 1 noname -0.2098 9 O7 -0.3264 6.0668 -0.7499 O.2 1 noname -0.2442 10 N1 0.4384 0.1089 -5.4202 N.3 1 noname 0.0177 11 N2 -2.8756 -0.1127 -7.2543 N.3 1 noname 0.0177 12 N3 0.6780 0.7744 -6.5072 N.2 1 noname -0.2524 13 N4 -2.8349 -0.1042 -8.5431 N.2 1 noname -0.2524 14 N5 2.5703 0.4885 -5.5104 N.2 1 noname -0.1978 15 N6 -3.9246 -1.8950 -7.9610 N.2 1 noname -0.1978 16 C1 -2.0504 0.7437 -4.9216 C.3 1 noname 0.1345 17 C2 -1.4505 2.1496 -2.9250 C.3 1 noname 0.1882 18 C3 -0.0987 1.4617 -2.5132 C.3 1 noname 0.1334 19 C4 0.9257 2.5961 -2.2886 C.3 1 noname 0.1139 20 C5 0.4344 3.5825 -1.1786 C.3 1 noname 0.1186 21 C6 -1.0922 3.8961 -1.2193 C.3 1 noname 0.1743 22 C7 -0.8582 -0.3069 -4.9359 C.3 1 noname 0.0018 23 C8 -2.2824 0.9383 -6.4596 C.3 1 noname 0.0018 24 C9 -3.3908 0.3700 -4.2729 C.2 1 noname 0.0088 25 C10 -1.3037 5.3186 -0.9681 C.2 1 noname 0.1515 26 C11 -4.5612 1.2213 -4.4810 C.2 1 noname 0.0527 27 C12 -3.5510 -0.8395 -3.5071 C.2 1 noname -0.0145 28 C13 -5.8518 0.8181 -4.0442 C.2 1 noname 0.0460 29 C14 -4.8422 -1.2575 -3.0466 C.2 1 noname -0.0078 30 C15 1.6077 -0.1148 -4.7990 C.2 1 noname -0.0077 31 C16 -3.5456 -1.2203 -6.8747 C.2 1 noname -0.0077 32 C17 -5.9635 -0.4284 -3.3460 C.2 1 noname 0.0397 33 C18 1.9878 1.0458 -6.5805 C.2 1 noname 0.0761 34 C19 -3.4733 -1.1929 -9.0064 C.2 1 noname 0.0761 35 H1 -2.2901 1.6716 -2.3966 H 1 noname 0.0952 36 H2 0.2131 0.7757 -3.3008 H 1 noname 0.0682 37 H3 1.8781 2.1592 -1.9882 H 1 noname 0.0658 38 H4 0.9955 4.5107 -1.2870 H 1 noname 0.0662 39 H5 -1.5866 3.2555 -0.4890 H 1 noname 0.0743 40 H6 -2.8201 1.8708 -6.6309 H 1 noname 0.0525 41 H7 -1.3238 1.1721 -6.9228 H 1 noname 0.0525 42 H8 -1.1726 -1.2061 -5.4657 H 1 noname 0.0525 43 H9 -0.6744 -0.6438 -3.9157 H 1 noname 0.0525 44 H10 0.5600 0.3146 -1.0453 H 1 noname 0.2108 45 H11 1.7679 4.0270 -3.3601 H 1 noname 0.2106 46 H12 0.4699 3.6844 0.7944 H 1 noname 0.2107 47 H13 -2.7323 -1.4075 -3.2890 H 1 noname 0.0628 48 H14 -6.6723 1.3974 -4.2218 H 1 noname 0.0684 49 H15 -4.9560 -2.1233 -2.5196 H 1 noname 0.0653 50 H16 -3.7325 -1.4975 -5.9110 H 1 noname 0.1030 51 H17 1.7398 -0.6483 -3.9397 H 1 noname 0.1030 52 H18 -2.7056 6.7559 -1.2412 H 1 noname 0.2214 53 H19 2.4549 1.5779 -7.3148 H 1 noname 0.1079 54 H20 -3.5931 -1.4414 -9.9884 H 1 noname 0.1079 @BOND 1 1 26 1 2 2 32 1 3 3 16 1 4 17 3 1 5 4 17 1 6 4 21 1 7 18 5 1 8 5 44 1 9 19 6 1 10 6 45 1 11 20 7 1 12 7 46 1 13 8 25 1 14 8 52 1 15 9 25 2 16 10 12 1 17 10 22 1 18 10 30 1 19 11 13 1 20 11 23 1 21 11 31 1 22 12 33 2 23 13 34 2 24 14 30 2 25 14 33 1 26 15 31 2 27 15 34 1 28 16 22 1 29 16 23 1 30 16 24 1 31 17 18 1 32 17 35 1 33 18 19 1 34 18 36 1 35 19 20 1 36 19 37 1 37 20 21 1 38 20 38 1 39 21 25 1 40 21 39 1 41 22 42 1 42 22 43 1 43 23 40 1 44 23 41 1 45 24 26 2 46 24 27 1 47 26 28 1 48 27 29 2 49 27 47 1 50 28 32 2 51 28 48 1 52 29 32 1 53 29 49 1 54 30 51 1 55 31 50 1 56 33 53 1 57 34 54 1 @SUBSTRUCTURE 1 noname 1