@MOLECULE 116026 63 66 1 SMALL USER_CHARGES @ATOM 1 F1 5.7115 2.0627 -2.2179 F 1 noname -0.1548 2 C1 6.1494 2.4792 -1.0658 C.2 1 noname 0.0791 3 C2 5.9181 3.8062 -0.6127 C.2 1 noname 0.0911 4 C3 6.8806 1.6357 -0.1980 C.2 1 noname 0.0264 5 C4 6.3716 4.3123 0.6534 C.2 1 noname 0.0791 6 C5 5.1783 4.6497 -1.5490 C.2 1 noname 0.0442 7 C6 7.3667 2.0746 1.0834 C.2 1 noname 0.0117 8 F2 6.1329 5.5403 1.0106 F 1 noname -0.1548 9 C7 7.0877 3.4295 1.5003 C.2 1 noname 0.0264 10 O1 5.3167 4.6504 -2.7913 O.2 1 noname -0.2892 11 N1 4.2513 5.4917 -0.7983 N.3 1 noname -0.0714 12 C8 8.1367 1.1829 1.9539 C.2 1 noname 0.0478 13 C9 3.3930 6.1261 -1.7635 C.3 1 noname 0.0158 14 N2 8.5488 1.6897 3.1724 N.2 1 noname -0.2213 15 C10 8.5134 -0.1829 1.6593 C.2 1 noname 0.0415 16 C11 2.5805 7.1750 -0.9940 C.3 1 noname 0.0114 17 C12 9.2729 0.9886 4.0919 C.2 1 noname 0.0456 18 C13 8.2219 -0.8278 0.5669 C.1 1 noname -0.0100 19 C14 9.2635 -0.8994 2.6205 C.2 1 noname 0.0371 20 N3 1.9086 8.1422 -1.8530 N.3 1 noname -0.2994 21 N4 9.6128 -0.2936 3.7914 N.2 1 noname -0.2301 22 C15 7.8918 -1.3041 -0.4809 C.1 1 noname -0.0269 23 C16 9.6618 -2.2799 2.3609 C.3 1 noname 0.0467 24 C17 0.8164 8.8298 -1.0847 C.3 1 noname 0.0109 25 C18 2.8825 8.9516 -2.6714 C.3 1 noname 0.0109 26 C19 7.4939 -1.7312 -1.6348 C.2 1 noname -0.0258 27 C20 9.0700 -3.1924 3.4370 C.3 1 noname -0.0597 28 C21 0.5947 10.3211 -1.5468 C.3 1 noname 0.0081 29 C22 3.1365 10.3572 -2.0512 C.3 1 noname 0.0081 30 C23 8.3079 -1.5266 -2.7894 C.2 1 noname 0.0129 31 C24 6.2439 -2.4083 -1.7631 C.2 1 noname -0.0243 32 N5 1.8585 11.1112 -1.8241 N.3 1 noname -0.3141 33 N6 7.8431 -2.0321 -3.9845 N.2 1 noname -0.2633 34 C25 5.7860 -2.9207 -3.0103 C.2 1 noname -0.0315 35 C26 6.6496 -2.7065 -4.1265 C.2 1 noname 0.0173 36 N7 6.2939 -3.1691 -5.3327 N.3 1 noname -0.1209 37 H1 7.0756 0.6151 -0.5273 H 1 noname 0.0660 38 H2 7.4236 3.7923 2.4717 H 1 noname 0.0660 39 H3 4.2112 5.6129 0.2036 H 1 noname 0.1313 40 H4 4.0477 6.6432 -2.4649 H 1 noname 0.0446 41 H5 2.7102 5.3556 -2.1219 H 1 noname 0.0446 42 H6 1.7749 6.6420 -0.4891 H 1 noname 0.0443 43 H7 3.2924 7.7626 -0.4143 H 1 noname 0.0443 44 H8 9.5710 1.4394 5.0385 H 1 noname 0.1061 45 H9 9.2021 -2.5507 1.4104 H 1 noname 0.0329 46 H10 10.7462 -2.3043 2.4684 H 1 noname 0.0329 47 H11 -0.0934 8.2818 -1.3298 H 1 noname 0.0443 48 H12 1.1707 8.8649 -0.0545 H 1 noname 0.0443 49 H13 3.8274 8.4103 -2.6242 H 1 noname 0.0443 50 H14 2.3950 9.1141 -3.6327 H 1 noname 0.0443 51 H15 9.3228 -2.8026 4.4231 H 1 noname 0.0234 52 H16 7.9861 -3.2281 3.3273 H 1 noname 0.0234 53 H17 9.4796 -4.1965 3.3273 H 1 noname 0.0234 54 H18 0.0837 10.2702 -2.5082 H 1 noname 0.0441 55 H19 0.1262 10.8345 -0.7071 H 1 noname 0.0441 56 H20 3.5600 10.1945 -1.0601 H 1 noname 0.0441 57 H21 3.6892 10.9353 -2.7918 H 1 noname 0.0441 58 H22 9.2605 -0.9976 -2.7592 H 1 noname 0.0853 59 H23 5.6187 -2.5383 -0.8797 H 1 noname 0.0637 60 H24 1.8493 12.1206 -1.8569 H 1 noname 0.1223 61 H25 4.8344 -3.4438 -3.1048 H 1 noname 0.0656 62 H26 5.3209 -3.3434 -5.5400 H 1 noname 0.1257 63 H27 6.9988 -3.3434 -6.0347 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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 3 23 19 23 1 24 19 21 1 25 20 24 1 26 20 25 1 27 22 26 1 28 23 27 1 29 24 28 1 30 25 29 1 31 26 30 2 32 26 31 1 33 28 32 1 34 29 32 1 35 30 33 1 36 31 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 9 38 1 42 11 39 1 43 13 40 1 44 13 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 27 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 31 59 1 63 32 60 1 64 34 61 1 65 36 62 1 66 36 63 1 @SUBSTRUCTURE 1 noname 1