@MOLECULE DB07520 58 60 1 SMALL USER_CHARGES @ATOM 1 S1 -3.3191 -3.4016 1.5977 S 1 noname -0.0587 2 O1 -4.7431 -3.4551 0.8524 O.2 1 noname -0.1918 3 O2 -2.5252 -4.7480 1.2575 O.2 1 noname -0.1918 4 N1 -3.5713 -3.3381 3.3544 N.3 1 noname 0.0136 5 C1 -2.3301 -1.9375 1.0265 C.3 1 noname 0.0954 6 C2 -2.3135 -2.9397 4.0666 C.3 1 noname 0.0398 7 C3 -4.3016 -4.5638 3.8027 C.3 1 noname 0.0398 8 C4 -1.7548 -2.0445 -0.3982 C.3 1 noname 0.0998 9 C5 -1.8989 -3.7994 5.2873 C.3 1 noname 0.0609 10 C6 -3.3554 -5.6732 4.3405 C.3 1 noname 0.0609 11 N2 -1.3744 -0.7232 -0.9573 N.3 1 noname -0.2906 12 C7 -0.5169 -2.9498 -0.3550 C.2 1 noname 0.0485 13 O3 -2.3053 -5.1925 5.2361 O.3 1 noname -0.3785 14 C8 -2.4544 0.2902 -1.0587 C.3 1 noname 0.1299 15 O4 0.1890 -3.1655 0.6538 O.2 1 noname -0.2900 16 N3 -0.2966 -3.5163 -1.6753 N.3 1 noname -0.0693 17 C9 -3.5815 -0.0704 -1.9681 C.2 1 noname -0.0463 18 C10 -1.7703 1.6485 -1.2484 C.3 1 noname 0.4076 19 C11 0.7888 -4.3889 -1.8959 C.3 1 noname 0.0378 20 C12 -4.7001 -0.7076 -1.3326 C.2 1 noname -0.0335 21 C13 -3.5510 0.0858 -3.4072 C.2 1 noname -0.0335 22 F1 -0.9601 1.9063 -0.1728 F 1 noname -0.1688 23 F2 -2.7225 2.6297 -1.3489 F 1 noname -0.1688 24 F3 -1.0163 1.6244 -2.3931 F 1 noname -0.1688 25 C14 0.7927 -4.8384 -3.3584 C.3 1 noname -0.0314 26 C15 0.2607 -5.7748 -2.2717 C.3 1 noname -0.0314 27 C16 2.1930 -4.1551 -1.3351 C.3 1 noname 0.0111 28 C17 -5.7760 -1.2440 -2.1118 C.2 1 noname -0.0054 29 C18 -4.6278 -0.4185 -4.2033 C.2 1 noname -0.0054 30 N4 2.7153 -2.8872 -1.8421 N.3 1 noname -0.3286 31 C19 -5.7094 -1.0920 -3.5379 C.2 1 noname 0.0233 32 F4 -6.6716 -1.5863 -4.2608 F 1 noname -0.1655 33 H1 -2.9917 -1.0763 0.9335 H 1 noname 0.0499 34 H2 -1.4229 -1.8656 1.6264 H 1 noname 0.0499 35 H3 -1.5257 -3.0752 3.3257 H 1 noname 0.0469 36 H4 -2.5261 -1.9459 4.4607 H 1 noname 0.0469 37 H5 -4.9160 -4.2409 4.6432 H 1 noname 0.0469 38 H6 -4.7731 -4.9621 2.9043 H 1 noname 0.0469 39 H7 -2.5234 -2.4301 -1.0679 H 1 noname 0.0576 40 H8 -0.8096 -3.8388 5.2885 H 1 noname 0.0580 41 H9 -2.4307 -3.3976 6.1498 H 1 noname 0.0580 42 H10 -3.9620 -6.3329 4.9610 H 1 noname 0.0580 43 H11 -2.8183 -6.0747 3.4813 H 1 noname 0.0580 44 H12 -0.4296 -0.5241 -1.2535 H 1 noname 0.1239 45 H13 -3.0408 0.3048 -0.1400 H 1 noname 0.0611 46 H14 -0.9066 -3.3005 -2.4508 H 1 noname 0.1317 47 H15 -4.7328 -0.7849 -0.2458 H 1 noname 0.0627 48 H16 -2.7132 0.5854 -3.8936 H 1 noname 0.0627 49 H17 0.0378 -4.3779 -3.9957 H 1 noname 0.0286 50 H18 1.7681 -5.0985 -3.7695 H 1 noname 0.0286 51 H19 0.9078 -6.6128 -2.0124 H 1 noname 0.0286 52 H20 -0.8225 -5.8922 -2.2386 H 1 noname 0.0286 53 H21 2.0997 -4.0314 -0.2562 H 1 noname 0.0444 54 H22 2.8424 -4.9309 -1.7406 H 1 noname 0.0444 55 H23 -6.6160 -1.7503 -1.6361 H 1 noname 0.0653 56 H24 -4.6243 -0.2930 -5.2861 H 1 noname 0.0653 57 H25 3.7045 -2.7824 -2.0172 H 1 noname 0.1184 58 H26 2.0870 -2.1161 -2.0172 H 1 noname 0.1184 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 10 13 1 14 14 11 1 15 12 15 2 16 12 16 1 17 14 17 1 18 14 18 1 19 16 19 1 20 17 20 2 21 17 21 1 22 18 22 1 23 18 23 1 24 18 24 1 25 19 25 1 26 19 26 1 27 19 27 1 28 20 28 1 29 21 29 2 30 25 26 1 31 27 30 1 32 28 31 2 33 29 31 1 34 31 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 10 43 1 46 11 44 1 47 14 45 1 48 16 46 1 49 20 47 1 50 21 48 1 51 25 49 1 52 25 50 1 53 26 51 1 54 26 52 1 55 27 53 1 56 27 54 1 57 28 55 1 58 29 56 1 59 30 57 1 60 30 58 1 @SUBSTRUCTURE 1 noname 1