@MOLECULE 136466 52 57 1 SMALL USER_CHARGES @ATOM 1 F1 0.7638 0.5712 7.1782 F 1 noname -0.1578 2 C1 1.3357 1.1925 6.1886 C.2 1 noname 0.0652 3 C2 2.5764 1.8911 6.3691 C.2 1 noname 0.0404 4 C3 0.7541 1.2022 4.8949 C.2 1 noname 0.0262 5 C4 3.0757 2.1305 7.6653 C.2 1 noname 0.0921 6 C5 3.2782 2.5349 5.3018 C.2 1 noname 0.0010 7 C6 1.4183 1.8958 3.8174 C.2 1 noname -0.0041 8 N1 4.3089 2.5729 7.9734 N.2 1 noname -0.2705 9 N2 2.3351 2.1341 8.7848 N.2 1 noname -0.1846 10 C7 2.6839 2.5414 4.0234 C.2 1 noname -0.0277 11 C8 0.8347 1.9485 2.5122 C.2 1 noname 0.0614 12 N3 4.3191 2.8969 9.2203 N.3 1 noname -0.0026 13 C9 3.1132 2.6393 9.7478 C.2 1 noname -0.0102 14 C10 1.3649 2.5067 1.3418 C.2 1 noname 0.0214 15 C11 -0.4045 1.4602 2.0716 C.2 1 noname 0.0444 16 N4 2.5526 3.1060 1.1150 N.2 1 noname -0.1911 17 N5 0.4740 2.3660 0.3363 N.3 1 noname -0.0577 18 N6 -0.5712 1.7371 0.7688 N.2 1 noname -0.2971 19 C12 2.8788 3.5872 -0.1323 C.2 1 noname 0.0801 20 C13 0.7000 2.8176 -0.9389 C.2 1 noname -0.0350 21 N7 4.1013 4.1830 -0.2731 N.3 1 noname -0.0698 22 C14 1.9277 3.4437 -1.2081 C.2 1 noname 0.0215 23 C15 4.7725 4.8829 0.7706 C.2 1 noname 0.1401 24 C16 5.0029 4.0168 -1.3660 C.3 1 noname 0.0528 25 O1 4.3443 5.8158 1.4840 O.2 1 noname -0.2293 26 O2 6.0507 4.2578 0.8006 O.3 1 noname -0.1849 27 C17 5.0532 5.2207 -2.3176 C.3 1 noname -0.0224 28 C18 6.3214 3.9258 -0.5670 C.3 1 noname 0.0746 29 C19 6.0142 5.0492 -3.4692 C.3 1 noname -0.0488 30 C20 3.7445 5.5812 -3.0137 C.3 1 noname -0.0488 31 C21 5.7008 6.3046 -4.2531 C.3 1 noname -0.0529 32 C22 4.1904 6.5461 -4.1228 C.3 1 noname -0.0529 33 H1 -0.1905 0.6837 4.7309 H 1 noname 0.0660 34 H2 4.2461 3.0107 5.4594 H 1 noname 0.0631 35 H3 3.1979 3.0408 3.2022 H 1 noname 0.0629 36 H4 5.1230 3.2814 9.6958 H 1 noname 0.1766 37 H5 2.8162 2.8113 10.7823 H 1 noname 0.1028 38 H6 -1.1470 0.9305 2.6684 H 1 noname 0.0864 39 H7 -0.0634 2.6847 -1.7054 H 1 noname 0.0815 40 H8 2.1348 3.8051 -2.2154 H 1 noname 0.0670 41 H9 4.6953 3.1743 -1.9854 H 1 noname 0.0505 42 H10 5.3606 6.0047 -1.6254 H 1 noname 0.0320 43 H11 6.6438 2.8846 -0.5592 H 1 noname 0.0590 44 H12 6.9945 4.7020 -0.9310 H 1 noname 0.0590 45 H13 7.0334 5.1172 -3.0886 H 1 noname 0.0270 46 H14 5.7081 4.1827 -4.0554 H 1 noname 0.0270 47 H15 3.3540 4.6790 -3.4843 H 1 noname 0.0270 48 H16 3.1291 6.1370 -2.3063 H 1 noname 0.0270 49 H17 6.2099 7.1293 -3.7543 H 1 noname 0.0267 50 H18 5.9101 6.0887 -5.3008 H 1 noname 0.0267 51 H19 3.7198 6.2270 -5.0527 H 1 noname 0.0267 52 H20 4.0450 7.5634 -3.7594 H 1 noname 0.0267 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 28 1 33 27 29 1 34 27 30 1 35 29 31 1 36 30 32 1 37 31 32 1 38 4 33 1 39 6 34 1 40 10 35 1 41 12 36 1 42 13 37 1 43 15 38 1 44 20 39 1 45 22 40 1 46 24 41 1 47 27 42 1 48 28 43 1 49 28 44 1 50 29 45 1 51 29 46 1 52 30 47 1 53 30 48 1 54 31 49 1 55 31 50 1 56 32 51 1 57 32 52 1 @SUBSTRUCTURE 1 noname 1