@MOLECULE 25118 50 54 1 SMALL USER_CHARGES @ATOM 1 F1 -0.1563 -0.0860 -3.6148 F 1 noname -0.1607 2 C1 0.5285 0.1372 -2.5313 C.2 1 noname 0.0399 3 C2 0.1959 -0.4889 -1.2971 C.2 1 noname 0.0375 4 C3 1.6448 1.0183 -2.5239 C.2 1 noname -0.0062 5 C4 -0.9290 -1.3195 -1.2059 C.2 1 noname -0.0353 6 C5 0.9704 -0.2660 -0.0941 C.2 1 noname 0.0051 7 C6 2.3995 1.2625 -1.3379 C.2 1 noname -0.0421 8 N1 -1.6850 -1.5563 -2.2866 N.3 1 noname -0.1524 9 C7 -1.2579 -1.9048 0.0379 C.2 1 noname 0.0693 10 N2 0.6559 -0.8815 1.0804 N.3 1 noname -0.1299 11 C8 2.0795 0.6225 -0.1077 C.2 1 noname -0.0359 12 C9 -0.4314 -1.6934 1.1765 C.2 1 noname 0.1174 13 C10 -2.4770 -2.5848 0.1866 C.2 1 noname -0.0215 14 O1 -0.7035 -2.2516 2.2613 O.2 1 noname -0.2706 15 N3 -2.7444 -3.2959 1.2858 N.2 1 noname -0.2183 16 N4 -3.5589 -2.4608 -0.6280 N.3 1 noname -0.0305 17 C11 -4.0429 -3.5406 1.2523 C.2 1 noname -0.0112 18 C12 -4.5673 -3.0200 0.0518 C.2 1 noname -0.0530 19 C13 -4.7547 -4.1285 2.2954 C.2 1 noname -0.0121 20 C14 -5.9554 -3.0775 -0.1949 C.2 1 noname -0.0346 21 C15 -6.1381 -4.1301 2.0765 C.2 1 noname -0.0436 22 C16 -6.7579 -3.6267 0.8732 C.2 1 noname -0.0179 23 N5 -8.1581 -3.6584 0.7705 N.3 1 noname -0.1316 24 C17 -8.9294 -2.4468 0.4969 C.3 1 noname 0.0159 25 C18 -8.9060 -4.8515 1.1153 C.3 1 noname 0.0159 26 C19 -10.2924 -2.3345 1.2617 C.3 1 noname 0.0112 27 C20 -9.7033 -4.5746 2.4213 C.3 1 noname 0.0112 28 N6 -10.4193 -3.2735 2.4333 N.3 1 noname -0.3037 29 C21 -11.8338 -3.4983 2.7268 C.3 1 noname -0.0132 30 H1 1.9290 1.5186 -3.4497 H 1 noname 0.0653 31 H2 3.2407 1.9547 -1.3724 H 1 noname 0.0624 32 H3 -2.6867 -1.6456 -2.1925 H 1 noname 0.1243 33 H4 -1.2532 -1.6456 -3.1953 H 1 noname 0.1243 34 H5 1.2380 -0.7337 1.8925 H 1 noname 0.1374 35 H6 2.6642 0.8065 0.7936 H 1 noname 0.0639 36 H7 -3.6040 -2.0412 -1.5456 H 1 noname 0.1543 37 H8 -4.2808 -4.5421 3.1856 H 1 noname 0.0646 38 H9 -6.3751 -2.7250 -1.1371 H 1 noname 0.0659 39 H10 -6.7573 -4.5396 2.8746 H 1 noname 0.0640 40 H11 -8.2946 -1.6391 0.8614 H 1 noname 0.0448 41 H12 -9.1669 -2.5165 -0.5646 H 1 noname 0.0448 42 H13 -9.6210 -4.9974 0.3057 H 1 noname 0.0448 43 H14 -8.1604 -5.6174 1.3287 H 1 noname 0.0448 44 H15 -10.3231 -1.3352 1.6959 H 1 noname 0.0443 45 H16 -11.0672 -2.6489 0.5625 H 1 noname 0.0443 46 H17 -10.4901 -5.3272 2.4721 H 1 noname 0.0443 47 H18 -8.9700 -4.4977 3.2242 H 1 noname 0.0443 48 H19 -11.9816 -3.5218 3.8064 H 1 noname 0.0394 49 H20 -12.4269 -2.6914 2.2963 H 1 noname 0.0394 50 H21 -12.1474 -4.4493 2.2963 H 1 noname 0.0394 @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 1 10 6 11 2 11 7 11 1 12 9 12 1 13 9 13 1 14 10 12 1 15 12 14 2 16 13 15 2 17 13 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 18 2 22 18 20 1 23 19 21 2 24 20 22 2 25 21 22 1 26 22 23 1 27 23 24 1 28 23 25 1 29 24 26 1 30 25 27 1 31 26 28 1 32 27 28 1 33 28 29 1 34 4 30 1 35 7 31 1 36 8 32 1 37 8 33 1 38 10 34 1 39 11 35 1 40 16 36 1 41 19 37 1 42 20 38 1 43 21 39 1 44 24 40 1 45 24 41 1 46 25 42 1 47 25 43 1 48 26 44 1 49 26 45 1 50 27 46 1 51 27 47 1 52 29 48 1 53 29 49 1 54 29 50 1 @SUBSTRUCTURE 1 noname 1