@MOLECULE 116019 63 66 1 SMALL USER_CHARGES @ATOM 1 F1 5.7101 2.0620 -2.2173 F 1 noname -0.1568 2 C1 6.1493 2.4791 -1.0659 C.2 1 noname 0.0671 3 C2 5.9191 3.8065 -0.6135 C.2 1 noname 0.0464 4 C3 6.8809 1.6359 -0.1983 C.2 1 noname 0.0320 5 C4 5.1788 4.6498 -1.5497 C.2 1 noname 0.0285 6 C5 6.3741 4.3133 0.6517 C.2 1 noname 0.0032 7 C6 7.3685 2.0755 1.0823 C.2 1 noname -0.0005 8 O1 5.3160 4.6494 -2.7922 O.2 1 noname -0.2927 9 N1 4.2530 5.4927 -0.7987 N.3 1 noname -0.0742 10 C7 7.0906 3.4307 1.4985 C.2 1 noname -0.0218 11 C8 8.1390 1.1840 1.9527 C.2 1 noname 0.0476 12 C9 3.3940 6.1268 -1.7635 C.3 1 noname 0.0158 13 N2 8.5525 1.6914 3.1704 N.2 1 noname -0.2223 14 C10 8.5147 -0.1822 1.6587 C.2 1 noname 0.0406 15 C11 2.5828 7.1767 -0.9940 C.3 1 noname 0.0114 16 C12 9.2772 0.9906 4.0897 C.2 1 noname 0.0454 17 C13 8.2218 -0.8277 0.5670 C.1 1 noname -0.0101 18 C14 9.2655 -0.8984 2.6197 C.2 1 noname 0.0370 19 N3 1.9105 8.1436 -1.8530 N.3 1 noname -0.2994 20 N4 9.6162 -0.2919 3.7898 N.2 1 noname -0.2309 21 C15 7.8904 -1.3047 -0.4801 C.1 1 noname -0.0269 22 C16 9.6628 -2.2792 2.3606 C.3 1 noname 0.0467 23 C17 0.8194 8.8323 -1.0841 C.3 1 noname 0.0109 24 C18 2.8840 8.9520 -2.6730 C.3 1 noname 0.0109 25 C19 7.4912 -1.7324 -1.6333 C.2 1 noname -0.0258 26 C20 9.0716 -3.1907 3.4380 C.3 1 noname -0.0597 27 C21 0.5980 10.3234 -1.5470 C.3 1 noname 0.0081 28 C22 3.1393 10.3579 -2.0540 C.3 1 noname 0.0081 29 C23 8.3042 -1.5289 -2.7888 C.2 1 noname 0.0129 30 C24 6.2408 -2.4089 -1.7598 C.2 1 noname -0.0243 31 N5 1.8619 11.1126 -1.8261 N.3 1 noname -0.3141 32 N6 7.8379 -2.0351 -3.9831 N.2 1 noname -0.2633 33 C25 5.7814 -2.9220 -3.0063 C.2 1 noname -0.0315 34 C26 6.6439 -2.7091 -4.1234 C.2 1 noname 0.0173 35 N7 6.2868 -3.1723 -5.3290 N.3 1 noname -0.1209 36 H1 7.0752 0.6150 -0.5271 H 1 noname 0.0660 37 H2 6.1808 5.3405 0.9611 H 1 noname 0.0631 38 H3 4.2139 5.6146 0.2031 H 1 noname 0.1313 39 H4 7.4277 3.7941 2.4693 H 1 noname 0.0629 40 H5 4.0482 6.6432 -2.4660 H 1 noname 0.0446 41 H6 2.7105 5.3565 -2.1207 H 1 noname 0.0446 42 H7 1.7774 6.6444 -0.4879 H 1 noname 0.0443 43 H8 3.2956 7.7643 -0.4154 H 1 noname 0.0443 44 H9 9.5765 1.4420 5.0356 H 1 noname 0.1061 45 H10 9.2020 -2.5505 1.4108 H 1 noname 0.0329 46 H11 10.7473 -2.3041 2.4671 H 1 noname 0.0329 47 H12 -0.0909 8.2846 -1.3279 H 1 noname 0.0443 48 H13 1.1747 8.8679 -0.0543 H 1 noname 0.0443 49 H14 3.8287 8.4102 -2.6263 H 1 noname 0.0443 50 H15 2.3957 9.1140 -3.6339 H 1 noname 0.0443 51 H16 9.3250 -2.8000 4.4235 H 1 noname 0.0234 52 H17 7.9877 -3.2265 3.3290 H 1 noname 0.0234 53 H18 9.4811 -4.1950 3.3290 H 1 noname 0.0234 54 H19 0.0860 10.2720 -2.5079 H 1 noname 0.0441 55 H20 0.1305 10.8376 -0.7072 H 1 noname 0.0441 56 H21 3.5637 10.1956 -1.0632 H 1 noname 0.0441 57 H22 3.6916 10.9351 -2.7955 H 1 noname 0.0441 58 H23 9.2571 -1.0004 -2.7599 H 1 noname 0.0853 59 H24 5.6164 -2.5380 -0.8758 H 1 noname 0.0637 60 H25 1.8531 12.1220 -1.8597 H 1 noname 0.1223 61 H26 4.8294 -3.4447 -3.0994 H 1 noname 0.0656 62 H27 5.3136 -3.3469 -5.5350 H 1 noname 0.1257 63 H28 6.9909 -3.3469 -6.0318 H 1 noname 0.1257 @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 9 12 1 13 11 13 2 14 11 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 1 20 16 20 2 21 17 21 3 22 18 22 1 23 18 20 1 24 19 23 1 25 19 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 24 28 1 30 25 29 2 31 25 30 1 32 27 31 1 33 28 31 1 34 29 32 1 35 30 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 9 38 1 42 10 39 1 43 12 40 1 44 12 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 22 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 24 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 31 60 1 64 33 61 1 65 35 62 1 66 35 63 1 @SUBSTRUCTURE 1 noname 1