@MOLECULE 50300076 55 59 1 SMALL USER_CHARGES @ATOM 1 F1 4.9253 8.0899 0.3102 F 1 noname -0.1691 2 C1 4.5949 6.7599 0.3485 C.3 1 noname 0.4059 3 F2 5.1733 6.1767 1.4462 F 1 noname -0.1691 4 F3 5.0485 6.1433 -0.7889 F 1 noname -0.1691 5 C2 3.0743 6.6145 0.4356 C.3 1 noname 0.0427 6 N1 2.7344 5.2466 0.4750 N.3 1 noname 0.0499 7 N2 2.6077 4.5157 1.5497 N.2 1 noname -0.2868 8 C3 2.4839 4.4649 -0.5827 C.2 1 noname 0.1134 9 C4 2.2931 3.2330 1.2648 C.2 1 noname 0.0339 10 N3 2.4381 4.7984 -1.8946 N.2 1 noname -0.2417 11 C5 2.2225 3.1824 -0.1092 C.2 1 noname -0.0155 12 C6 2.1422 3.8387 -2.8288 C.2 1 noname 0.0748 13 C7 1.9374 2.1676 -1.0729 C.2 1 noname 0.0581 14 N4 1.9143 2.5649 -2.3883 N.2 1 noname -0.2572 15 C8 2.0762 4.1518 -4.1815 C.2 1 noname -0.0184 16 N5 1.5619 0.8796 -0.7801 N.3 1 noname -0.0826 17 C9 1.7745 3.1623 -5.1099 C.2 1 noname -0.0118 18 C10 2.3118 5.4543 -4.6057 C.2 1 noname -0.0118 19 C11 0.3990 0.6188 0.0214 C.3 1 noname 0.0397 20 C12 1.9155 -0.2920 -1.5403 C.3 1 noname 0.0397 21 C13 1.7085 3.4753 -6.4626 C.2 1 noname -0.0222 22 C14 2.2457 5.7673 -5.9584 C.2 1 noname -0.0222 23 C15 0.7218 -0.4864 1.0939 C.3 1 noname 0.0628 24 C16 -0.4851 0.0923 -1.1341 C.3 1 noname -0.0333 25 C17 2.3302 -1.4631 -0.5637 C.3 1 noname 0.0628 26 C18 0.5165 -0.5173 -2.1655 C.3 1 noname -0.0333 27 C19 1.9441 4.7778 -6.8868 C.2 1 noname -0.0033 28 O1 1.2926 -1.6807 0.4568 O.3 1 noname -0.3780 29 N6 1.8804 5.0796 -8.1909 N.3 1 noname -0.1344 30 C20 1.0594 4.3939 -8.9979 C.2 1 noname 0.0375 31 O2 1.0000 4.6754 -10.2144 O.2 1 noname -0.2749 32 N7 0.3020 3.4065 -8.5010 N.3 1 noname -0.0607 33 C21 -0.5619 2.6850 -9.3502 C.3 1 noname -0.0076 34 H1 2.7484 7.0204 1.3933 H 1 noname 0.0585 35 H2 2.6432 6.9923 -0.4915 H 1 noname 0.0585 36 H3 2.1332 2.4252 1.9788 H 1 noname 0.0865 37 H4 1.5897 2.1408 -4.7772 H 1 noname 0.0630 38 H5 2.5483 6.2302 -3.8777 H 1 noname 0.0630 39 H6 0.0220 1.4781 0.5759 H 1 noname 0.0495 40 H7 2.7469 -0.1522 -2.2311 H 1 noname 0.0495 41 H8 1.4719 2.6994 -7.1906 H 1 noname 0.0639 42 H9 2.4305 6.7887 -6.2911 H 1 noname 0.0639 43 H10 1.5108 -0.1011 1.7397 H 1 noname 0.0583 44 H11 -0.2235 -0.8156 1.5254 H 1 noname 0.0583 45 H12 -1.0937 -0.7208 -0.7384 H 1 noname 0.0284 46 H13 -0.9631 0.9534 -1.6012 H 1 noname 0.0284 47 H14 2.3592 -2.3854 -1.1439 H 1 noname 0.0583 48 H15 3.2120 -1.1388 -0.0111 H 1 noname 0.0583 49 H16 0.4624 0.0782 -3.0768 H 1 noname 0.0284 50 H17 0.3423 -1.5926 -2.2059 H 1 noname 0.0284 51 H18 2.4513 5.8239 -8.5654 H 1 noname 0.1384 52 H19 0.3802 3.2113 -7.5131 H 1 noname 0.1320 53 H20 -1.2596 2.1024 -8.7487 H 1 noname 0.0397 54 H21 -1.1175 3.3806 -9.9792 H 1 noname 0.0397 55 H22 0.0234 2.0144 -9.9792 H 1 noname 0.0397 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 14 1 18 15 17 2 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 19 24 1 26 20 25 1 27 20 26 1 28 21 27 2 29 22 27 1 30 23 28 1 31 24 26 1 32 25 28 1 33 27 29 1 34 29 30 1 35 30 31 2 36 30 32 1 37 32 33 1 38 5 34 1 39 5 35 1 40 9 36 1 41 17 37 1 42 18 38 1 43 19 39 1 44 20 40 1 45 21 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 29 51 1 56 32 52 1 57 33 53 1 58 33 54 1 59 33 55 1 @SUBSTRUCTURE 1 noname 1