@MOLECULE 115866 49 51 1 SMALL USER_CHARGES @ATOM 1 F1 3.2358 2.3519 1.0552 F 1 noname -0.1548 2 C1 2.2920 1.7359 0.4053 C.2 1 noname 0.0794 3 C2 1.3291 2.4475 -0.3700 C.2 1 noname 0.0913 4 C3 2.1691 0.3219 0.4323 C.2 1 noname 0.0265 5 C4 0.2741 1.8005 -1.0999 C.2 1 noname 0.0794 6 C5 1.4156 3.8339 -0.4218 C.2 1 noname 0.0461 7 C6 1.1414 -0.4034 -0.2708 C.2 1 noname 0.0120 8 F2 -0.5806 2.4943 -1.7933 F 1 noname -0.1548 9 C7 0.1881 0.3750 -1.0445 C.2 1 noname 0.0265 10 O1 1.8834 4.4676 0.5488 O.2 1 noname -0.2883 11 N1 0.9975 4.4910 -1.5122 N.3 1 noname -0.0666 12 C8 1.0494 -1.8705 -0.2163 C.2 1 noname 0.0478 13 C9 1.0852 5.8973 -1.5647 C.3 1 noname -0.0057 14 C10 0.4698 3.7761 -2.6070 C.3 1 noname -0.0057 15 N2 0.0366 -2.4817 -0.9179 N.2 1 noname -0.2213 16 C11 1.9504 -2.7276 0.5245 C.2 1 noname 0.0415 17 C12 -0.1442 -3.8378 -0.9388 C.2 1 noname 0.0456 18 C13 2.9646 -2.3391 1.2434 C.1 1 noname -0.0100 19 C14 1.7440 -4.1194 0.4883 C.2 1 noname 0.0371 20 N3 0.7133 -4.6325 -0.2349 N.2 1 noname -0.2300 21 C15 3.8503 -1.8236 1.8645 C.1 1 noname -0.0269 22 C16 2.6350 -5.0104 1.2257 C.3 1 noname 0.0467 23 C17 4.7722 -1.1760 2.5093 C.2 1 noname -0.0258 24 C18 1.8256 -5.8067 2.2512 C.3 1 noname -0.0597 25 C19 4.5480 -0.7858 3.8624 C.2 1 noname 0.0129 26 C20 6.0458 -0.9358 1.9071 C.2 1 noname -0.0243 27 N4 5.6134 -0.2246 4.5249 N.2 1 noname -0.2633 28 C21 7.1262 -0.3522 2.6215 C.2 1 noname -0.0315 29 C22 6.8518 -0.0090 3.9703 C.2 1 noname 0.0173 30 N5 7.8202 0.5367 4.7188 N.3 1 noname -0.1209 31 H1 2.8989 -0.2336 1.0213 H 1 noname 0.0660 32 H2 -0.6099 -0.1219 -1.5961 H 1 noname 0.0660 33 H3 1.1102 6.2979 -0.5513 H 1 noname 0.0399 34 H4 1.9949 6.1851 -2.0917 H 1 noname 0.0399 35 H5 0.2184 6.2959 -2.0917 H 1 noname 0.0399 36 H6 0.5600 2.7061 -2.4198 H 1 noname 0.0399 37 H7 -0.5810 4.0348 -2.7373 H 1 noname 0.0399 38 H8 1.0224 4.0348 -3.5102 H 1 noname 0.0399 39 H9 -0.9613 -4.2796 -1.5092 H 1 noname 0.1061 40 H10 3.0252 -5.7174 0.4936 H 1 noname 0.0329 41 H11 3.3179 -4.3632 1.7761 H 1 noname 0.0329 42 H12 2.1244 -5.5128 3.2574 H 1 noname 0.0234 43 H13 0.7637 -5.6029 2.1134 H 1 noname 0.0234 44 H14 2.0119 -6.8718 2.1134 H 1 noname 0.0234 45 H15 3.5936 -0.9122 4.3735 H 1 noname 0.0853 46 H16 6.1991 -1.2081 0.8629 H 1 noname 0.0637 47 H17 8.1008 -0.1794 2.1650 H 1 noname 0.0656 48 H18 8.6145 -0.0197 5.0008 H 1 noname 0.1257 49 H19 7.7557 1.5044 5.0008 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 11 14 1 15 12 15 2 16 12 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 18 21 3 22 19 22 1 23 19 20 1 24 21 23 1 25 22 24 1 26 23 25 2 27 23 26 1 28 25 27 1 29 26 28 2 30 27 29 2 31 28 29 1 32 29 30 1 33 4 31 1 34 9 32 1 35 13 33 1 36 13 34 1 37 13 35 1 38 14 36 1 39 14 37 1 40 14 38 1 41 17 39 1 42 22 40 1 43 22 41 1 44 24 42 1 45 24 43 1 46 24 44 1 47 25 45 1 48 26 46 1 49 28 47 1 50 30 48 1 51 30 49 1 @SUBSTRUCTURE 1 noname 1