@MOLECULE 71604306 63 68 1 SMALL USER_CHARGES @ATOM 1 F1 -5.8356 1.2775 0.9035 F 1 noname -0.1536 2 F2 -10.4365 12.5111 3.9795 F 1 noname -0.1657 3 O1 -3.4507 0.3668 0.2974 O.3 1 noname -0.1891 4 O2 -6.7315 7.8376 2.9299 O.2 1 noname -0.2665 5 O3 -5.7309 5.7141 2.3114 O.2 1 noname -0.2702 6 N1 1.8056 -0.7663 -0.3656 N.3 1 noname -0.0112 7 N2 -6.1227 9.0947 4.7360 N.3 1 noname -0.1215 8 N3 2.0274 -0.0905 -1.4614 N.2 1 noname -0.2932 9 N4 -3.9930 4.8985 3.4367 N.3 1 noname -0.1349 10 N5 -3.0245 -2.8861 3.8441 N.3 1 noname -0.0243 11 N6 -4.0851 -2.7516 3.1192 N.2 1 noname -0.2981 12 C1 0.4994 -0.6922 -0.0532 C.2 1 noname -0.0538 13 C2 -0.1164 0.0752 -1.0250 C.2 1 noname 0.0094 14 C3 -1.6372 -1.0188 1.0917 C.2 1 noname 0.0144 15 C4 -2.2130 -0.1423 0.1275 C.2 1 noname 0.0307 16 C5 -0.2436 -1.2401 1.0073 C.2 1 noname -0.0053 17 C6 -1.4831 0.3571 -0.9718 C.2 1 noname 0.0155 18 C7 -2.4004 -1.6929 2.0887 C.2 1 noname 0.0124 19 C8 0.8763 0.4470 -1.9119 C.2 1 noname 0.0201 20 C9 -5.2045 9.2864 5.7704 C.2 1 noname -0.0104 21 C10 2.8075 -1.4743 0.3606 C.3 1 noname -0.0338 22 C11 -4.9710 7.0121 4.1018 C.2 1 noname 0.1102 23 C12 -5.9667 7.9941 3.9037 C.2 1 noname 0.1305 24 C13 -7.2107 9.9448 4.4871 C.2 1 noname -0.0204 25 C14 -3.4947 1.4662 1.1272 C.2 1 noname 0.0510 26 C15 -1.9764 -2.2635 3.2908 C.2 1 noname -0.0636 27 C16 -4.1232 8.3907 5.9311 C.2 1 noname -0.0216 28 C17 -3.7522 -2.0299 2.0391 C.2 1 noname 0.0283 29 C18 -4.0222 7.2629 5.1213 C.2 1 noname 0.0177 30 C19 -3.9135 3.7428 2.7368 C.2 1 noname -0.0138 31 C20 -4.9347 5.8509 3.2691 C.2 1 noname 0.1221 32 C21 -5.2120 10.3591 6.8122 C.3 1 noname -0.0287 33 C22 -4.7965 1.9024 1.3916 C.2 1 noname 0.0616 34 C23 -2.4007 2.1711 1.7126 C.2 1 noname -0.0013 35 C24 -5.0114 3.0214 2.1968 C.2 1 noname 0.0259 36 C25 -2.6108 3.2908 2.5185 C.2 1 noname -0.0283 37 C26 -7.0153 11.3518 4.4986 C.2 1 noname -0.0133 38 C27 -8.5166 9.4469 4.1496 C.2 1 noname -0.0133 39 C28 -8.1507 12.1934 4.4854 C.2 1 noname 0.0008 40 C29 -9.5816 10.3202 3.8708 C.2 1 noname 0.0008 41 C30 -9.4213 11.7042 4.0922 C.2 1 noname 0.0261 42 H1 0.2214 -1.8099 1.7066 H 1 noname 0.0650 43 H2 -1.9305 0.9372 -1.6835 H 1 noname 0.0658 44 H3 0.7570 1.0303 -2.7415 H 1 noname 0.0863 45 H4 3.2270 -2.2492 -0.2784 H 1 noname 0.0453 46 H5 2.4254 -1.9597 1.2587 H 1 noname 0.0453 47 H6 3.5844 -0.7781 0.6687 H 1 noname 0.0453 48 H7 -1.0388 -2.2328 3.6910 H 1 noname 0.0813 49 H8 -3.3778 8.5211 6.6316 H 1 noname 0.0636 50 H9 -3.2378 6.6334 5.2927 H 1 noname 0.0632 51 H10 -4.3991 -1.7919 1.2871 H 1 noname 0.0863 52 H11 -6.1773 10.8194 7.0280 H 1 noname 0.0290 53 H12 -4.7795 9.9724 7.7350 H 1 noname 0.0290 54 H13 -4.4966 11.1191 6.4978 H 1 noname 0.0290 55 H14 -1.4358 1.8991 1.5739 H 1 noname 0.0651 56 H15 -3.2737 5.0999 4.0592 H 1 noname 0.1374 57 H16 -5.9741 3.2976 2.3745 H 1 noname 0.0671 58 H17 -1.8158 3.7856 2.9318 H 1 noname 0.0640 59 H18 -6.0716 11.7504 4.5584 H 1 noname 0.0640 60 H19 -8.7173 8.4451 4.0990 H 1 noname 0.0640 61 H20 -2.9899 -3.3785 4.6762 H 1 noname 0.1747 62 H21 -8.0338 13.1815 4.7309 H 1 noname 0.0653 63 H22 -10.4786 9.9342 3.5441 H 1 noname 0.0653 @BOND 1 1 33 1 2 2 41 1 3 3 15 1 4 3 25 1 5 4 23 2 6 5 31 2 7 6 8 1 8 6 12 1 9 6 21 1 10 7 20 1 11 7 23 1 12 7 24 1 13 8 19 2 14 9 30 1 15 9 31 1 16 9 56 1 17 10 11 1 18 10 26 1 19 10 61 1 20 11 28 2 21 12 13 1 22 12 16 2 23 13 17 2 24 13 19 1 25 14 15 2 26 14 16 1 27 14 18 1 28 15 17 1 29 16 42 1 30 17 43 1 31 18 26 2 32 18 28 1 33 19 44 1 34 20 27 2 35 20 32 1 36 21 45 1 37 21 46 1 38 21 47 1 39 22 23 1 40 22 29 2 41 22 31 1 42 24 37 2 43 24 38 1 44 25 33 2 45 25 34 1 46 26 48 1 47 27 29 1 48 27 49 1 49 28 51 1 50 29 50 1 51 30 35 2 52 30 36 1 53 32 52 1 54 32 53 1 55 32 54 1 56 33 35 1 57 34 36 2 58 34 55 1 59 35 57 1 60 36 58 1 61 37 39 1 62 37 59 1 63 38 40 2 64 38 60 1 65 39 41 2 66 39 62 1 67 40 41 1 68 40 63 1 @SUBSTRUCTURE 1 noname 1