@MOLECULE 56945146 55 58 1 SMALL USER_CHARGES @ATOM 1 F1 11.2443 0.0861 3.0258 F 1 noname -0.1684 2 F2 11.6591 -2.0806 2.6911 F 1 noname -0.1684 3 F3 11.9927 -1.1702 4.7111 F 1 noname -0.1684 4 O1 10.2437 -12.4568 8.1711 O.3 1 noname -0.2718 5 O2 7.8065 -8.4063 8.4275 O.2 1 noname -0.2942 6 O3 9.7123 -2.7871 4.5790 O.3 1 noname -0.3656 7 O4 3.8188 -13.2699 1.6948 O.3 1 noname -0.2371 8 N1 8.6072 -9.3945 6.6331 N.3 1 noname -0.0724 9 N2 6.2599 -14.9121 3.9260 N.2 1 noname -0.2195 10 N3 5.2671 -12.4776 3.3138 N.2 1 noname -0.2055 11 N4 8.6982 -5.5047 4.8278 N.2 1 noname -0.2282 12 C1 8.6895 -10.7147 7.1841 C.3 1 noname 0.0424 13 C2 8.7863 -11.6437 5.9829 C.3 1 noname -0.0064 14 C3 8.6878 -13.0792 6.2957 C.2 1 noname 0.0039 15 C4 10.0134 -11.0321 7.9428 C.3 1 noname 0.0695 16 C5 9.6093 -13.4037 7.3437 C.2 1 noname 0.0138 17 C6 7.8926 -14.0751 5.6071 C.2 1 noname -0.0141 18 C7 9.9102 -14.7557 7.5880 C.2 1 noname -0.0191 19 C8 8.2440 -15.4271 5.9321 C.2 1 noname -0.0425 20 C9 9.2434 -15.7592 6.8725 C.2 1 noname -0.0425 21 C10 8.2030 -8.2749 7.2513 C.2 1 noname 0.0216 22 C11 6.8081 -13.8481 4.6118 C.2 1 noname 0.0330 23 C12 8.2192 -6.9905 6.6533 C.2 1 noname 0.0238 24 C13 6.1813 -12.6056 4.2826 C.2 1 noname 0.0452 25 C14 7.7954 -5.8586 7.3876 C.2 1 noname 0.0042 26 C15 8.6752 -6.7586 5.3359 C.2 1 noname 0.0408 27 C16 7.8337 -4.5734 6.8351 C.2 1 noname 0.0006 28 C17 8.2988 -4.4094 5.5205 C.2 1 noname 0.0282 29 C18 5.2678 -14.8004 2.9895 C.2 1 noname 0.0617 30 C19 4.7910 -13.5239 2.6273 C.2 1 noname 0.0853 31 C20 8.3604 -3.0801 4.8941 C.3 1 noname 0.0893 32 C21 9.7429 -1.4944 3.9854 C.3 1 noname 0.1429 33 C22 11.1909 -1.1594 3.5961 C.3 1 noname 0.4115 34 C23 4.4404 -13.0496 0.4270 C.3 1 noname 0.0441 35 H1 7.8014 -10.9344 7.8007 H 1 noname 0.0497 36 H2 8.1435 -11.3059 5.2223 H 1 noname 0.0334 37 H3 9.8062 -11.4656 5.6420 H 1 noname 0.0334 38 H4 10.0205 -10.5054 8.8971 H 1 noname 0.0588 39 H5 10.8224 -10.6941 7.2952 H 1 noname 0.0588 40 H6 8.8251 -9.3064 5.7016 H 1 noname 0.1317 41 H7 10.6131 -15.0025 8.2919 H 1 noname 0.0650 42 H8 7.7783 -16.2145 5.4757 H 1 noname 0.0629 43 H9 9.4767 -16.7342 7.0538 H 1 noname 0.0623 44 H10 6.3150 -11.7362 4.7637 H 1 noname 0.0863 45 H11 7.4539 -5.9538 8.3443 H 1 noname 0.0631 46 H12 9.0002 -7.5126 4.7374 H 1 noname 0.0847 47 H13 7.5229 -3.7847 7.3993 H 1 noname 0.0642 48 H14 4.8634 -15.6046 2.5291 H 1 noname 0.0885 49 H15 7.7663 -3.0812 3.9802 H 1 noname 0.0634 50 H16 7.9901 -2.3053 5.5654 H 1 noname 0.0634 51 H17 9.1164 -1.4892 3.0935 H 1 noname 0.0662 52 H18 9.3430 -0.7674 4.6923 H 1 noname 0.0662 53 H19 3.6754 -12.8465 -0.3223 H 1 noname 0.0535 54 H20 5.0040 -13.9372 0.1396 H 1 noname 0.0535 55 H21 5.1160 -12.1971 0.4969 H 1 noname 0.0535 @BOND 1 1 33 1 2 2 33 1 3 3 33 1 4 4 15 1 5 4 16 1 6 5 21 2 7 6 31 1 8 6 32 1 9 7 30 1 10 7 34 1 11 12 8 1 12 8 21 1 13 8 40 1 14 9 22 1 15 9 29 2 16 10 24 1 17 10 30 2 18 11 26 1 19 11 28 2 20 12 13 1 21 12 15 1 22 12 35 1 23 13 14 1 24 13 36 1 25 13 37 1 26 14 16 1 27 14 17 2 28 15 38 1 29 15 39 1 30 16 18 2 31 17 19 1 32 17 22 1 33 18 20 1 34 18 41 1 35 19 20 2 36 19 42 1 37 20 43 1 38 21 23 1 39 22 24 2 40 23 25 1 41 23 26 2 42 24 44 1 43 25 27 2 44 25 45 1 45 26 46 1 46 27 28 1 47 27 47 1 48 28 31 1 49 29 30 1 50 29 48 1 51 31 49 1 52 31 50 1 53 32 33 1 54 32 51 1 55 32 52 1 56 34 53 1 57 34 54 1 58 34 55 1 @SUBSTRUCTURE 1 noname 1