@MOLECULE 136429 64 69 1 SMALL USER_CHARGES @ATOM 1 F1 8.9077 8.7679 -5.8680 F 1 noname -0.1578 2 C1 8.3211 7.9582 -5.0355 C.2 1 noname 0.0652 3 C2 8.0580 6.5928 -5.3900 C.2 1 noname 0.0404 4 C3 7.9203 8.3954 -3.7476 C.2 1 noname 0.0262 5 C4 8.1993 6.1638 -6.7245 C.2 1 noname 0.0921 6 C5 7.4722 5.6473 -4.4917 C.2 1 noname 0.0010 7 C6 7.2777 7.4690 -2.8456 C.2 1 noname -0.0041 8 N1 8.1928 4.8881 -7.1541 N.2 1 noname -0.2705 9 N2 8.1677 6.9708 -7.7957 N.2 1 noname -0.1846 10 C7 7.0732 6.0981 -3.2178 C.2 1 noname -0.0277 11 C8 6.8406 7.8958 -1.5531 C.2 1 noname 0.0613 12 N3 8.0965 4.8996 -8.4381 N.3 1 noname -0.0026 13 C9 8.0766 6.1714 -8.8634 C.2 1 noname -0.0102 14 C10 6.2713 7.1278 -0.5302 C.2 1 noname 0.0213 15 C11 6.8640 9.1763 -0.9844 C.2 1 noname 0.0444 16 N4 6.0011 5.8052 -0.4645 N.2 1 noname -0.1933 17 N5 5.9733 7.9329 0.5175 N.3 1 noname -0.0591 18 N6 6.3333 9.1385 0.2516 N.2 1 noname -0.2973 19 C12 5.3924 5.2843 0.6436 C.2 1 noname 0.0793 20 C13 5.3808 7.4900 1.6684 C.2 1 noname -0.0354 21 N7 5.1878 3.9242 0.6972 N.3 1 noname -0.0941 22 C14 5.0518 6.1240 1.7496 C.2 1 noname 0.0194 23 C15 4.7982 3.2240 -0.4608 C.2 1 noname 0.0548 24 C16 5.5228 2.9821 1.7394 C.3 1 noname 0.0405 25 O1 3.8990 3.4553 -1.2977 O.2 1 noname -0.2698 26 N8 5.7863 2.1308 -0.3747 N.3 1 noname -0.0410 27 C17 6.5929 3.3789 2.7737 C.3 1 noname -0.0292 28 C18 6.0632 1.7488 1.0063 C.3 1 noname 0.0244 29 C19 6.5546 1.5187 -1.4797 C.3 1 noname 0.0439 30 C20 6.7832 2.2372 3.7743 C.3 1 noname -0.0612 31 C21 7.9165 3.6553 2.0577 C.3 1 noname -0.0612 32 C22 7.7017 2.3895 -1.9796 C.3 1 noname 0.0157 33 C23 5.9482 1.6661 -2.8734 C.3 1 noname 0.0157 34 N9 7.0053 2.6198 -3.2608 N.3 1 noname -0.3003 35 C24 7.7953 2.0544 -4.3534 C.3 1 noname -0.0045 36 C25 7.0736 2.2930 -5.6812 C.3 1 noname -0.0524 37 H1 8.1037 9.4293 -3.4551 H 1 noname 0.0660 38 H2 7.3324 4.6034 -4.7725 H 1 noname 0.0631 39 H3 6.6109 5.3931 -2.5268 H 1 noname 0.0629 40 H4 8.0459 4.0660 -9.0061 H 1 noname 0.1766 41 H5 7.9995 6.4994 -9.9000 H 1 noname 0.1028 42 H6 7.2467 10.0869 -1.4453 H 1 noname 0.0864 43 H7 5.1809 8.1901 2.4795 H 1 noname 0.0815 44 H8 4.5522 5.7313 2.6353 H 1 noname 0.0670 45 H9 4.5827 2.9042 2.2855 H 1 noname 0.0493 46 H10 6.2776 4.2759 3.3066 H 1 noname 0.0314 47 H11 7.1447 1.6978 1.1321 H 1 noname 0.0453 48 H12 5.4450 0.8842 1.2479 H 1 noname 0.0453 49 H13 6.6906 0.5452 -1.0087 H 1 noname 0.0499 50 H14 6.7179 2.6291 4.7894 H 1 noname 0.0234 51 H15 6.0057 1.4883 3.6233 H 1 noname 0.0234 52 H16 7.7615 1.7809 3.6233 H 1 noname 0.0234 53 H17 8.7016 3.8193 2.7959 H 1 noname 0.0234 54 H18 8.1774 2.8007 1.4336 H 1 noname 0.0234 55 H19 7.8135 4.5430 1.4336 H 1 noname 0.0234 56 H20 7.7599 3.3182 -1.4119 H 1 noname 0.0447 57 H21 8.5994 1.7930 -2.1423 H 1 noname 0.0447 58 H22 6.0505 0.7416 -3.4416 H 1 noname 0.0447 59 H23 4.9845 2.1731 -2.8264 H 1 noname 0.0447 60 H24 8.7248 2.6232 -4.3774 H 1 noname 0.0427 61 H25 7.8192 0.9784 -4.1809 H 1 noname 0.0427 62 H26 6.8257 1.3346 -6.1373 H 1 noname 0.0243 63 H27 6.1586 2.8572 -5.5011 H 1 noname 0.0243 64 H28 7.7224 2.8572 -6.3511 H 1 noname 0.0243 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 29 1 33 26 28 1 34 27 30 1 35 27 31 1 36 29 32 1 37 29 33 1 38 32 34 1 39 33 34 1 40 34 35 1 41 35 36 1 42 4 37 1 43 6 38 1 44 10 39 1 45 12 40 1 46 13 41 1 47 15 42 1 48 20 43 1 49 22 44 1 50 24 45 1 51 27 46 1 52 28 47 1 53 28 48 1 54 29 49 1 55 30 50 1 56 30 51 1 57 30 52 1 58 31 53 1 59 31 54 1 60 31 55 1 61 32 56 1 62 32 57 1 63 33 58 1 64 33 59 1 65 35 60 1 66 35 61 1 67 36 62 1 68 36 63 1 69 36 64 1 @SUBSTRUCTURE 1 noname 1