@MOLECULE 116003 61 65 1 SMALL USER_CHARGES @ATOM 1 F1 -3.1598 -6.3332 -0.5519 F 1 noname -0.1548 2 C1 -2.8744 -5.9125 0.6457 C.2 1 noname 0.0795 3 C2 -2.2050 -4.6677 0.8579 C.2 1 noname 0.0913 4 C3 -3.2163 -6.6735 1.8012 C.2 1 noname 0.0265 5 C4 -1.8270 -4.2123 2.1617 C.2 1 noname 0.0795 6 C5 -1.9555 -3.8501 -0.3545 C.2 1 noname 0.0475 7 C6 -2.9056 -6.2201 3.1423 C.2 1 noname 0.0121 8 F2 -1.1637 -3.1028 2.3086 F 1 noname -0.1548 9 C7 -2.1872 -4.9892 3.2868 C.2 1 noname 0.0265 10 O1 -2.3963 -4.2160 -1.4655 O.2 1 noname -0.2879 11 N1 -1.1778 -2.5950 -0.2333 N.3 1 noname -0.0622 12 C8 -3.2849 -6.9348 4.3591 C.2 1 noname 0.0478 13 C9 -1.8813 -1.5280 0.5326 C.3 1 noname 0.0068 14 C10 -0.6247 -2.1576 -1.5527 C.3 1 noname 0.0068 15 N2 -3.0309 -6.3149 5.5760 N.2 1 noname -0.2213 16 C11 -3.8954 -8.2334 4.4171 C.2 1 noname 0.0415 17 C12 -0.7490 -0.6110 1.0489 C.3 1 noname -0.0298 18 C13 0.0844 -0.7633 -1.5401 C.3 1 noname -0.0298 19 C14 -3.2988 -6.8733 6.7891 C.2 1 noname 0.0456 20 C15 -4.2218 -8.9414 3.3861 C.1 1 noname -0.0100 21 C16 -4.1611 -8.8057 5.6798 C.2 1 noname 0.0371 22 C17 0.0810 -0.0505 -0.1454 C.3 1 noname 0.0196 23 N3 -3.8542 -8.1147 6.8135 N.2 1 noname -0.2300 24 C18 -4.4855 -9.5010 2.3647 C.1 1 noname -0.0269 25 C19 -4.7625 -10.1329 5.7708 C.3 1 noname 0.0467 26 C20 1.4942 0.3734 0.2330 C.3 1 noname 0.0546 27 C21 -0.2000 1.4410 -0.2307 C.3 1 noname 0.0546 28 C22 -4.7709 -10.1033 1.2426 C.2 1 noname -0.0258 29 C23 -3.8192 -11.0695 6.5284 C.3 1 noname -0.0597 30 O2 1.1405 1.7590 0.1567 O.3 1 noname -0.3799 31 C24 -5.0903 -9.3520 0.0732 C.2 1 noname 0.0129 32 C25 -4.7765 -11.5281 1.2219 C.2 1 noname -0.0243 33 N4 -5.3964 -10.0886 -1.0480 N.2 1 noname -0.2633 34 C26 -5.0980 -12.2545 0.0489 C.2 1 noname -0.0315 35 C27 -5.4121 -11.4697 -1.1013 C.2 1 noname 0.0173 36 N5 -5.7272 -12.0816 -2.2511 N.3 1 noname -0.1209 37 H1 -3.7275 -7.6251 1.6559 H 1 noname 0.0660 38 H2 -1.9073 -4.6345 4.2788 H 1 noname 0.0660 39 H3 -2.4837 -0.9631 -0.1788 H 1 noname 0.0436 40 H4 -2.3554 -2.0049 1.3904 H 1 noname 0.0436 41 H5 0.1442 -2.8933 -1.7883 H 1 noname 0.0436 42 H6 -1.4969 -2.0549 -2.1984 H 1 noname 0.0436 43 H7 -1.2345 0.2427 1.5218 H 1 noname 0.0287 44 H8 -0.0776 -1.2455 1.6274 H 1 noname 0.0287 45 H9 1.1315 -0.9627 -1.7681 H 1 noname 0.0287 46 H10 -0.5052 -0.1264 -2.1995 H 1 noname 0.0287 47 H11 -3.0751 -6.3419 7.7141 H 1 noname 0.1061 48 H12 -5.6625 -10.0135 6.3741 H 1 noname 0.0329 49 H13 -4.8375 -10.4989 4.7468 H 1 noname 0.0329 50 H14 1.7201 0.1080 1.2657 H 1 noname 0.0573 51 H15 2.2020 0.1305 -0.5595 H 1 noname 0.0573 52 H16 -0.3671 1.7495 -1.2627 H 1 noname 0.0573 53 H17 -0.8923 1.7544 0.5507 H 1 noname 0.0573 54 H18 -3.9563 -10.9333 7.6012 H 1 noname 0.0234 55 H19 -4.0417 -12.1027 6.2619 H 1 noname 0.0234 56 H20 -2.7876 -10.8395 6.2619 H 1 noname 0.0234 57 H21 -5.0999 -8.2626 0.0379 H 1 noname 0.0853 58 H22 -4.5277 -12.0782 2.1294 H 1 noname 0.0637 59 H23 -5.1033 -13.3444 0.0325 H 1 noname 0.0656 60 H24 -6.6896 -12.3122 -2.4532 H 1 noname 0.1257 61 H25 -5.0024 -12.3122 -2.9156 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 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 30 1 34 28 31 2 35 28 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 9 38 1 43 13 39 1 44 13 40 1 45 14 41 1 46 14 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 18 46 1 51 19 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 29 54 1 59 29 55 1 60 29 56 1 61 31 57 1 62 32 58 1 63 34 59 1 64 36 60 1 65 36 61 1 @SUBSTRUCTURE 1 noname 1