@MOLECULE DB07113 59 62 1 SMALL USER_CHARGES @ATOM 1 F1 6.3361 3.6189 0.0238 F 1 noname -0.1629 2 C1 5.0780 3.7355 0.3147 C.2 1 noname 0.0429 3 C2 4.5848 4.9499 0.8600 C.2 1 noname 0.0432 4 C3 4.2054 2.6463 0.0889 C.2 1 noname 0.0035 5 C4 3.2073 5.0762 1.1763 C.2 1 noname 0.0429 6 C5 2.8353 2.7795 0.4112 C.2 1 noname -0.0056 7 F2 2.7386 6.1769 1.6761 F 1 noname -0.1629 8 C6 2.3287 3.9951 0.9546 C.2 1 noname 0.0035 9 C7 1.9844 1.6249 0.1653 C.3 1 noname 0.1631 10 O1 1.0181 2.0837 -0.8241 O.3 1 noname -0.2553 11 C8 1.4381 1.0656 1.4358 C.2 1 noname 0.1523 12 C9 -0.2513 1.5464 -0.7744 C.2 1 noname 0.0292 13 O2 2.2279 1.0126 2.4259 O.2 1 noname -0.2619 14 N1 0.1304 0.6436 1.4863 N.3 1 noname -0.1145 15 C10 -0.7103 0.8093 0.3739 C.2 1 noname 0.0150 16 C11 -1.0874 1.8034 -1.9112 C.2 1 noname -0.0156 17 C12 -0.2796 0.0402 2.7329 C.3 1 noname 0.0132 18 C13 -2.0297 0.2928 0.3035 C.2 1 noname -0.0068 19 C14 -2.4043 1.2476 -1.8887 C.2 1 noname -0.0329 20 C15 -1.0748 0.9979 3.6252 C.3 1 noname -0.0159 21 C16 -2.9031 0.4590 -0.7891 C.2 1 noname -0.0399 22 C17 -1.6287 0.2800 4.8624 C.3 1 noname 0.0475 23 C18 -4.2130 -0.2145 -0.6375 C.2 1 noname -0.0354 24 O3 -2.2612 1.2536 5.6791 O.3 1 noname -0.3844 25 C19 -5.2059 -0.0583 -1.6632 C.2 1 noname 0.0395 26 C20 -4.6987 -1.0532 0.4501 C.2 1 noname 0.0163 27 C21 -2.7556 0.5443 6.8059 C.3 1 noname 0.0356 28 N2 -6.4338 -0.6372 -1.6002 N.2 1 noname -0.2648 29 N3 -5.0658 0.6572 -2.7846 N.3 1 noname -0.1126 30 N4 -5.9419 -1.5868 0.4179 N.2 1 noname -0.2831 31 C22 -4.3038 -1.6056 1.7732 C.3 1 noname 0.0442 32 C23 -6.8186 -1.4054 -0.5694 C.2 1 noname 0.0718 33 C24 -2.9423 -1.7062 2.4263 C.3 1 noname -0.0598 34 N5 -8.0403 -1.9782 -0.5080 N.3 1 noname -0.0806 35 H1 5.2632 5.7848 1.0357 H 1 noname 0.0684 36 H2 4.5849 1.7140 -0.3293 H 1 noname 0.0657 37 H3 1.2716 4.0977 1.2000 H 1 noname 0.0657 38 H4 2.5181 0.7748 -0.2597 H 1 noname 0.0759 39 H5 -0.7369 2.3959 -2.7563 H 1 noname 0.0650 40 H6 -0.9546 -0.7662 2.4461 H 1 noname 0.0440 41 H7 0.6503 -0.1868 3.2543 H 1 noname 0.0440 42 H8 -2.4014 -0.2762 1.1556 H 1 noname 0.0646 43 H9 -3.0540 1.4326 -2.7441 H 1 noname 0.0630 44 H10 -0.3631 1.7377 3.9917 H 1 noname 0.0303 45 H11 -1.9386 1.3153 3.0411 H 1 noname 0.0303 46 H12 -2.4192 -0.3985 4.5417 H 1 noname 0.0566 47 H13 -0.7893 -0.0982 5.4458 H 1 noname 0.0566 48 H14 -2.6758 -0.5275 6.6242 H 1 noname 0.0529 49 H15 -2.1702 0.8080 7.6867 H 1 noname 0.0529 50 H16 -3.8001 0.8080 6.9715 H 1 noname 0.0529 51 H17 -5.8808 0.9274 -3.3165 H 1 noname 0.1258 52 H18 -4.1450 0.9274 -3.0996 H 1 noname 0.1258 53 H19 -4.8472 -0.9515 2.4551 H 1 noname 0.0329 54 H20 -4.5966 -2.6505 1.6710 H 1 noname 0.0329 55 H21 -3.0577 -1.6977 3.5102 H 1 noname 0.0234 56 H22 -2.4599 -2.6343 2.1196 H 1 noname 0.0234 57 H23 -2.3287 -0.8592 2.1196 H 1 noname 0.0234 58 H24 -8.8683 -1.4004 -0.4850 H 1 noname 0.1273 59 H25 -8.1257 -2.9843 -0.4850 H 1 noname 0.1273 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 9 6 1 9 6 8 1 10 9 10 1 11 9 11 1 12 10 12 1 13 11 13 2 14 11 14 1 15 12 15 2 16 12 16 1 17 14 17 1 18 14 15 1 19 15 18 1 20 16 19 2 21 17 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 23 25 2 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 32 2 35 30 32 1 36 31 33 1 37 32 34 1 38 3 35 1 39 4 36 1 40 8 37 1 41 9 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 22 47 1 51 27 48 1 52 27 49 1 53 27 50 1 54 29 51 1 55 29 52 1 56 31 53 1 57 31 54 1 58 33 55 1 59 33 56 1 60 33 57 1 61 34 58 1 62 34 59 1 @SUBSTRUCTURE 1 noname 1