@MOLECULE 127353 53 57 1 SMALL USER_CHARGES @ATOM 1 F1 5.6625 2.6900 -2.6905 F 1 noname -0.1464 2 C1 5.2059 2.3502 -1.5206 C.2 1 noname 0.0872 3 C2 5.9048 2.6329 -0.3129 C.2 1 noname 0.1109 4 C3 3.9755 1.6705 -1.3498 C.2 1 noname 0.0427 5 O1 7.0829 3.2886 -0.3819 O.3 1 noname -0.2294 6 N1 5.4242 2.2627 0.9221 N.2 1 noname -0.2063 7 C4 3.4533 1.2772 -0.0702 C.2 1 noname 0.0039 8 C5 8.1407 2.3494 -0.5056 C.3 1 noname 0.0441 9 C6 4.2415 1.5936 1.0924 C.2 1 noname 0.0231 10 C7 2.1957 0.5983 0.0367 C.2 1 noname 0.0263 11 N2 1.7905 -0.2132 -1.0045 N.2 1 noname -0.2151 12 C8 1.3519 0.7541 1.1919 C.2 1 noname -0.0008 13 C9 0.5985 -0.8445 -0.9845 C.2 1 noname 0.0567 14 C10 0.1179 0.0902 1.2551 C.2 1 noname 0.0051 15 C11 -0.2625 -0.6876 0.1442 C.2 1 noname 0.0289 16 C12 0.1130 -1.6276 -2.0429 C.2 1 noname 0.0673 17 N3 -1.4928 -1.2643 0.1557 N.2 1 noname -0.2281 18 N4 0.6799 -1.9516 -3.2066 N.3 1 noname -0.0933 19 C13 -1.1575 -2.1847 -1.9874 C.2 1 noname 0.0556 20 C14 -1.9980 -2.0085 -0.8688 C.2 1 noname 0.0377 21 C15 1.8972 -1.5940 -3.6379 C.2 1 noname -0.0155 22 C16 -0.2218 -2.7126 -3.8605 C.2 1 noname 0.1356 23 N5 -1.3433 -2.8692 -3.1253 N.3 1 noname -0.1068 24 C17 2.3450 -2.0166 -4.8840 C.2 1 noname -0.0238 25 C18 2.7121 -0.8003 -2.8390 C.2 1 noname -0.0238 26 O2 -0.0430 -3.2065 -4.9948 O.2 1 noname -0.2494 27 C19 3.6076 -1.6456 -5.3314 C.2 1 noname -0.0413 28 C20 3.9747 -0.4293 -3.2863 C.2 1 noname -0.0413 29 C21 4.4225 -0.8519 -4.5325 C.2 1 noname -0.0393 30 C22 5.7488 -0.4622 -5.0024 C.3 1 noname 0.0766 31 C23 5.6613 0.7128 -5.6855 C.1 1 noname 0.0683 32 C24 6.6833 -0.2868 -3.8037 C.3 1 noname -0.0426 33 C25 6.3024 -1.5491 -5.9260 C.3 1 noname -0.0426 34 N6 5.5875 1.7032 -6.2613 N.1 1 noname -0.1923 35 H1 3.4021 1.4387 -2.2474 H 1 noname 0.0662 36 H2 8.4784 2.0497 0.4865 H 1 noname 0.0535 37 H3 7.7871 1.4733 -1.0492 H 1 noname 0.0535 38 H4 8.9688 2.8044 -1.0492 H 1 noname 0.0535 39 H5 3.9415 1.3257 2.1055 H 1 noname 0.0847 40 H6 1.6516 1.3832 2.0300 H 1 noname 0.0646 41 H7 -0.5212 0.1756 2.1340 H 1 noname 0.0646 42 H8 -3.0001 -2.4315 -0.7987 H 1 noname 0.0857 43 H9 -2.1656 -3.3982 -3.3785 H 1 noname 0.1386 44 H10 1.7060 -2.6390 -5.5105 H 1 noname 0.0639 45 H11 2.3609 -0.4689 -1.8618 H 1 noname 0.0639 46 H12 3.9588 -1.9770 -6.3086 H 1 noname 0.0626 47 H13 4.6137 0.1931 -2.6599 H 1 noname 0.0626 48 H14 6.9777 -1.2661 -3.4262 H 1 noname 0.0250 49 H15 7.5709 0.2652 -4.1127 H 1 noname 0.0250 50 H16 6.1672 0.2652 -3.0183 H 1 noname 0.0250 51 H17 6.7154 -2.3600 -5.3260 H 1 noname 0.0250 52 H18 5.5000 -1.9347 -6.5550 H 1 noname 0.0250 53 H19 7.0861 -1.1269 -6.5550 H 1 noname 0.0250 @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 6 9 2 9 7 10 1 10 7 9 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 15 1 18 15 17 2 19 16 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 1 24 19 23 1 25 19 20 2 26 21 24 2 27 21 25 1 28 22 26 2 29 22 23 1 30 24 27 1 31 25 28 2 32 27 29 2 33 28 29 1 34 29 30 1 35 30 31 1 36 30 32 1 37 30 33 1 38 31 34 3 39 4 35 1 40 8 36 1 41 8 37 1 42 8 38 1 43 9 39 1 44 12 40 1 45 14 41 1 46 20 42 1 47 23 43 1 48 24 44 1 49 25 45 1 50 27 46 1 51 28 47 1 52 32 48 1 53 32 49 1 54 32 50 1 55 33 51 1 56 33 52 1 57 33 53 1 @SUBSTRUCTURE 1 noname 1