@MOLECULE 245476 68 72 1 SMALL USER_CHARGES @ATOM 1 F1 0.2703 2.6295 -2.0763 F 1 noname -0.1601 2 C1 0.1351 1.8891 -1.0152 C.2 1 noname 0.0514 3 C2 0.1122 2.5346 0.2733 C.2 1 noname 0.0217 4 C3 0.0169 0.4814 -1.1825 C.2 1 noname 0.0438 5 C4 0.2236 3.9788 0.4316 C.2 1 noname -0.0181 6 C5 -0.0329 1.7054 1.4293 C.2 1 noname 0.0024 7 C6 -0.1204 -0.2882 -0.0017 C.2 1 noname 0.0380 8 C7 -0.3158 4.8851 -0.5481 C.2 1 noname 0.0231 9 C8 0.8627 4.6001 1.5698 C.2 1 noname -0.0131 10 C9 -0.1356 0.2975 1.3142 C.2 1 noname 0.0152 11 N1 -0.2526 -1.6474 -0.1374 N.2 1 noname -0.2397 12 N2 -0.1905 6.2413 -0.3634 N.2 1 noname -0.2215 13 C10 0.9864 6.0049 1.7642 C.2 1 noname 0.0092 14 C11 -0.2489 -0.6053 2.4111 C.2 1 noname 0.0300 15 C12 -0.3950 -2.5237 0.8976 C.2 1 noname 0.0274 16 C13 0.4276 6.8038 0.7312 C.2 1 noname 0.0633 17 N3 -0.2395 -0.4505 3.7589 N.3 1 noname -0.1032 18 C14 -0.3860 -1.9752 2.1918 C.2 1 noname 0.0325 19 O1 0.5043 8.1484 0.8248 O.3 1 noname -0.2416 20 C15 -0.3625 -1.6845 4.3187 C.2 1 noname 0.1309 21 C16 -0.1387 0.8182 4.4518 C.3 1 noname 0.0362 22 N4 -0.4693 -2.6241 3.3545 N.3 1 noname -0.1057 23 C17 1.7015 8.5982 0.2078 C.3 1 noname 0.0563 24 O2 -0.3749 -1.9151 5.5472 O.2 1 noname -0.2508 25 C18 1.3299 1.3789 4.4660 C.3 1 noname -0.0103 26 C19 -0.9569 0.9611 5.7718 C.3 1 noname -0.0103 27 C20 -0.8155 1.7926 3.4857 C.3 1 noname -0.0456 28 C21 -0.6354 -4.0120 3.5394 C.3 1 noname 0.0008 29 C22 1.7884 10.1221 0.3138 C.3 1 noname -0.0162 30 C23 1.7607 2.0512 5.8093 C.3 1 noname 0.0485 31 C24 -0.0496 0.6927 7.0024 C.3 1 noname 0.0485 32 C25 3.0784 10.6068 -0.3510 C.3 1 noname -0.0002 33 O3 1.2162 1.4304 7.0224 O.3 1 noname -0.3811 34 N5 3.1614 12.0629 -0.2497 N.3 1 noname -0.3092 35 C26 4.3941 12.5261 -0.8849 C.3 1 noname -0.0136 36 C27 2.0109 12.6646 -0.9218 C.3 1 noname -0.0136 37 H1 0.0309 0.0151 -2.1676 H 1 noname 0.0676 38 H2 -0.0661 2.1569 2.4209 H 1 noname 0.0637 39 H3 -0.8281 4.5383 -1.4455 H 1 noname 0.0846 40 H4 1.2850 3.9583 2.3430 H 1 noname 0.0631 41 H5 1.4729 6.4367 2.6389 H 1 noname 0.0667 42 H6 -0.5085 -3.5903 0.7036 H 1 noname 0.0857 43 H7 2.5115 8.1718 0.7994 H 1 noname 0.0573 44 H8 1.6010 8.3383 -0.8460 H 1 noname 0.0573 45 H9 1.9793 0.5109 4.3529 H 1 noname 0.0309 46 H10 1.3499 2.1751 3.7218 H 1 noname 0.0309 47 H11 -1.2657 2.0044 5.8367 H 1 noname 0.0309 48 H12 -1.7069 0.1703 5.7618 H 1 noname 0.0309 49 H13 -1.3464 2.5569 4.0533 H 1 noname 0.0249 50 H14 -0.0602 2.2653 2.8579 H 1 noname 0.0249 51 H15 -1.5221 1.2499 2.8579 H 1 noname 0.0249 52 H16 -0.6622 -4.2358 4.6059 H 1 noname 0.0404 53 H17 -1.5699 -4.3308 3.0777 H 1 noname 0.0404 54 H18 0.1974 -4.5424 3.0777 H 1 noname 0.0404 55 H19 0.9620 10.5259 -0.2711 H 1 noname 0.0303 56 H20 1.8726 10.3594 1.3743 H 1 noname 0.0303 57 H21 2.8384 1.9143 5.8978 H 1 noname 0.0566 58 H22 1.3371 3.0556 5.8081 H 1 noname 0.0566 59 H23 -0.5901 1.0603 7.8747 H 1 noname 0.0566 60 H24 0.2489 -0.3542 6.9476 H 1 noname 0.0566 61 H25 3.9142 10.2173 0.2301 H 1 noname 0.0431 62 H26 3.0037 10.3837 -1.4153 H 1 noname 0.0431 63 H27 5.1184 12.7983 -0.1172 H 1 noname 0.0394 64 H28 4.8045 11.7296 -1.5056 H 1 noname 0.0394 65 H29 4.1783 13.3958 -1.5056 H 1 noname 0.0394 66 H30 1.3064 13.0331 -0.1762 H 1 noname 0.0394 67 H31 2.3468 13.4933 -1.5451 H 1 noname 0.0394 68 H32 1.5219 11.9161 -1.5451 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 7 10 1 12 8 12 1 13 9 13 2 14 10 14 2 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 14 18 1 20 15 18 2 21 16 19 1 22 17 20 1 23 17 21 1 24 18 22 1 25 19 23 1 26 20 24 2 27 20 22 1 28 21 25 1 29 21 26 1 30 21 27 1 31 22 28 1 32 23 29 1 33 25 30 1 34 26 31 1 35 29 32 1 36 30 33 1 37 31 33 1 38 32 34 1 39 34 35 1 40 34 36 1 41 4 37 1 42 6 38 1 43 8 39 1 44 9 40 1 45 13 41 1 46 15 42 1 47 23 43 1 48 23 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 35 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 72 36 68 1 @SUBSTRUCTURE 1 noname 1