@MOLECULE 50303292 76 82 1 SMALL USER_CHARGES @ATOM 1 F1 6.0180 -0.1706 -7.4148 F 1 noname -0.1691 2 C1 5.5425 1.0120 -6.9096 C.3 1 noname 0.4059 3 F2 6.2173 2.0583 -7.4836 F 1 noname -0.1691 4 F3 4.2048 1.1230 -7.1883 F 1 noname -0.1691 5 C2 5.7519 1.0400 -5.3943 C.3 1 noname 0.0427 6 N1 5.2630 2.2562 -4.8747 N.3 1 noname 0.0499 7 N2 4.0440 2.6972 -4.9489 N.2 1 noname -0.2868 8 C3 5.9627 3.1781 -4.2109 C.2 1 noname 0.1133 9 C4 3.8922 3.8999 -4.3544 C.2 1 noname 0.0339 10 N3 7.2647 3.1810 -3.8825 N.2 1 noname -0.2422 11 C5 5.1423 4.2324 -3.8581 C.2 1 noname -0.0160 12 C6 7.8114 4.2248 -3.1896 C.2 1 noname 0.0747 13 C7 5.6717 5.3286 -3.1379 C.2 1 noname 0.0578 14 N4 6.9933 5.2525 -2.8393 N.2 1 noname -0.2578 15 C8 9.1778 4.2574 -2.8423 C.2 1 noname -0.0180 16 N5 4.9991 6.4208 -2.6821 N.3 1 noname -0.0864 17 C9 9.7182 5.3695 -2.1017 C.2 1 noname -0.0118 18 C10 9.9642 3.1399 -3.2582 C.2 1 noname -0.0118 19 C11 5.5662 7.7462 -2.9719 C.3 1 noname 0.0310 20 C12 3.8344 6.1755 -1.8334 C.3 1 noname 0.0310 21 C13 11.0849 5.3647 -1.7579 C.2 1 noname -0.0218 22 C14 11.3195 3.1176 -2.9132 C.2 1 noname -0.0218 23 C15 4.9236 8.8637 -2.0802 C.3 1 noname 0.0713 24 C16 3.3836 7.4670 -1.0714 C.3 1 noname 0.0713 25 C17 11.8512 4.2429 -2.1679 C.2 1 noname -0.0033 26 O1 4.5504 8.2848 -0.8051 O.3 1 noname -0.3721 27 C18 3.5649 9.3245 -2.6372 C.3 1 noname -0.0229 28 C19 2.5365 8.3889 -1.9659 C.3 1 noname -0.0229 29 N6 13.1296 4.4036 -1.7679 N.3 1 noname -0.1235 30 C20 14.0915 3.8188 -2.5729 C.2 1 noname 0.1197 31 O2 13.6905 3.3171 -3.6453 O.2 1 noname -0.2544 32 N7 15.4291 3.7303 -2.3236 N.3 1 noname -0.1327 33 C21 16.1558 3.0830 -3.2271 C.2 1 noname -0.0525 34 C22 17.4585 3.1819 -2.7317 C.2 1 noname -0.0357 35 C23 15.7840 2.4131 -4.4573 C.2 1 noname -0.0357 36 C24 18.4544 2.5723 -3.4857 C.2 1 noname -0.0584 37 C25 16.7920 1.8289 -5.2456 C.2 1 noname -0.0584 38 C26 18.1213 1.9167 -4.7239 C.2 1 noname -0.0308 39 N8 19.1581 1.3158 -5.3427 N.3 1 noname -0.1341 40 C27 19.0442 -0.1412 -5.5552 C.3 1 noname 0.0157 41 C28 20.3493 2.1332 -5.6508 C.3 1 noname 0.0157 42 C29 20.4688 -0.7509 -5.7154 C.3 1 noname 0.0084 43 C30 21.3993 1.4551 -4.7162 C.3 1 noname 0.0084 44 N9 21.4892 -0.0502 -4.8659 N.3 1 noname -0.3141 45 H1 5.1272 0.2648 -4.9505 H 1 noname 0.0585 46 H2 6.8243 1.0535 -5.1996 H 1 noname 0.0585 47 H3 2.9677 4.4737 -4.2896 H 1 noname 0.0865 48 H4 9.0948 6.2121 -1.8024 H 1 noname 0.0630 49 H5 9.5365 2.3167 -3.8304 H 1 noname 0.0630 50 H6 6.6176 7.6717 -2.6944 H 1 noname 0.0462 51 H7 5.2887 7.9537 -4.0054 H 1 noname 0.0462 52 H8 3.0347 5.9063 -2.5234 H 1 noname 0.0462 53 H9 4.1755 5.4574 -1.0876 H 1 noname 0.0462 54 H10 11.5285 6.1899 -1.2009 H 1 noname 0.0639 55 H11 11.9310 2.2655 -3.2103 H 1 noname 0.0639 56 H12 5.6406 9.6767 -1.9660 H 1 noname 0.0616 57 H13 2.8750 7.1712 -0.1538 H 1 noname 0.0616 58 H14 3.3827 10.3365 -2.2757 H 1 noname 0.0294 59 H15 3.5564 9.1183 -3.7075 H 1 noname 0.0294 60 H16 2.0848 7.7742 -2.7445 H 1 noname 0.0294 61 H17 1.9058 8.9957 -1.3162 H 1 noname 0.0294 62 H18 13.3498 4.9222 -0.9297 H 1 noname 0.1385 63 H19 15.8637 4.1279 -1.5031 H 1 noname 0.1385 64 H20 17.6862 3.7077 -1.8045 H 1 noname 0.0639 65 H21 14.7478 2.3488 -4.7892 H 1 noname 0.0639 66 H22 19.4780 2.6077 -3.1128 H 1 noname 0.0639 67 H23 16.5596 1.3429 -6.1931 H 1 noname 0.0639 68 H24 18.6122 -0.5435 -4.6389 H 1 noname 0.0447 69 H25 18.5219 -0.2645 -6.5039 H 1 noname 0.0447 70 H26 20.6196 1.9534 -6.6914 H 1 noname 0.0447 71 H27 20.1579 3.1490 -5.3051 H 1 noname 0.0447 72 H28 20.4211 -1.7699 -5.3312 H 1 noname 0.0441 73 H29 20.7752 -0.5708 -6.7458 H 1 noname 0.0441 74 H30 22.3739 1.8310 -5.0277 H 1 noname 0.0441 75 H31 21.0523 1.6197 -3.6962 H 1 noname 0.0441 76 H32 22.2177 -0.5780 -4.4067 H 1 noname 0.1223 @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 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 24 26 1 32 25 29 1 33 27 28 1 34 29 30 1 35 30 31 2 36 30 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 34 36 1 41 35 37 2 42 36 38 2 43 37 38 1 44 38 39 1 45 39 40 1 46 39 41 1 47 40 42 1 48 41 43 1 49 42 44 1 50 43 44 1 51 5 45 1 52 5 46 1 53 9 47 1 54 17 48 1 55 18 49 1 56 19 50 1 57 19 51 1 58 20 52 1 59 20 53 1 60 21 54 1 61 22 55 1 62 23 56 1 63 24 57 1 64 27 58 1 65 27 59 1 66 28 60 1 67 28 61 1 68 29 62 1 69 32 63 1 70 34 64 1 71 35 65 1 72 36 66 1 73 37 67 1 74 40 68 1 75 40 69 1 76 41 70 1 77 41 71 1 78 42 72 1 79 42 73 1 80 43 74 1 81 43 75 1 82 44 76 1 @SUBSTRUCTURE 1 noname 1