@MOLECULE 125312 54 57 1 SMALL USER_CHARGES @ATOM 1 F1 -8.0723 -3.7804 0.6326 F 1 noname -0.1465 2 C1 -7.5279 -2.7244 1.1626 C.2 1 noname 0.0783 3 C2 -7.9731 -2.1781 2.3995 C.2 1 noname 0.0787 4 C3 -6.4400 -2.0314 0.5426 C.2 1 noname 0.0228 5 O1 -8.9966 -2.7693 3.0517 O.3 1 noname -0.2346 6 N1 -7.3830 -1.0603 2.9454 N.2 1 noname -0.2146 7 C4 -5.8268 -0.8687 1.1072 C.2 1 noname 0.0044 8 C5 -10.2239 -2.1975 2.6237 C.3 1 noname 0.0441 9 C6 -6.3379 -0.4000 2.3449 C.2 1 noname 0.0025 10 N2 -4.8153 -0.3137 0.3906 N.3 1 noname 0.0154 11 C7 -3.8580 0.6639 0.3307 C.2 1 noname 0.0633 12 N3 -3.2468 0.3671 -0.8665 N.2 1 noname -0.2455 13 C8 -3.3769 1.7707 1.1560 C.2 1 noname 0.0131 14 C9 -2.1743 1.0277 -1.3691 C.2 1 noname 0.0174 15 C10 -3.8650 2.3769 2.3927 C.2 1 noname 0.0827 16 C11 -2.2102 2.3918 0.6383 C.2 1 noname 0.0031 17 C12 -1.6354 2.0804 -0.6101 C.2 1 noname -0.0293 18 N4 -3.2895 3.5173 2.9462 N.2 1 noname -0.2172 19 N5 -4.8969 1.8405 3.0909 N.2 1 noname -0.2386 20 C13 -0.5969 2.9480 -1.1825 C.3 1 noname 0.0251 21 C14 -3.7077 4.0523 4.1311 C.2 1 noname 0.0964 22 C15 -5.3498 2.3408 4.2790 C.2 1 noname 0.0686 23 N6 -1.1810 4.0918 -1.9179 N.3 1 noname -0.2944 24 N7 -4.7382 3.4441 4.7861 N.2 1 noname -0.2274 25 N8 -3.1213 5.1459 4.6369 N.3 1 noname -0.0771 26 C16 -6.4601 1.7079 4.9848 C.3 1 noname 0.0696 27 C17 -0.1381 4.7482 -2.7741 C.3 1 noname 0.0222 28 C18 -2.0936 4.9733 -1.1179 C.3 1 noname 0.0222 29 C19 -0.2416 6.3299 -2.8520 C.3 1 noname 0.0595 30 C20 -1.3739 6.2462 -0.5576 C.3 1 noname 0.0595 31 O2 -0.7121 6.9967 -1.6304 O.3 1 noname -0.3786 32 H1 -6.0596 -2.4081 -0.4068 H 1 noname 0.0672 33 H2 -10.8187 -1.9204 3.4941 H 1 noname 0.0535 34 H3 -10.0217 -1.3099 2.0243 H 1 noname 0.0535 35 H4 -10.7734 -2.9233 2.0243 H 1 noname 0.0535 36 H5 -5.9228 0.4777 2.8403 H 1 noname 0.0857 37 H6 -4.7454 -0.8589 -0.4567 H 1 noname 0.1358 38 H7 -1.7662 0.7277 -2.3342 H 1 noname 0.0843 39 H8 -1.7231 3.1593 1.2397 H 1 noname 0.0635 40 H9 -0.0544 3.3703 -0.3366 H 1 noname 0.0481 41 H10 -0.0700 2.3438 -1.9210 H 1 noname 0.0481 42 H11 -2.1294 5.1446 4.8276 H 1 noname 0.1273 43 H12 -3.6711 5.9714 4.8276 H 1 noname 0.1273 44 H13 -6.3048 1.7964 6.0601 H 1 noname 0.0312 45 H14 -7.3929 2.2005 4.7107 H 1 noname 0.0312 46 H15 -6.5114 0.6542 4.7107 H 1 noname 0.0312 47 H16 0.8057 4.5197 -2.2791 H 1 noname 0.0454 48 H17 -0.3320 4.3714 -3.7784 H 1 noname 0.0454 49 H18 -2.8470 5.3216 -1.8244 H 1 noname 0.0454 50 H19 -2.3895 4.3732 -0.2574 H 1 noname 0.0454 51 H20 0.7720 6.7089 -2.9830 H 1 noname 0.0579 52 H21 -1.0099 6.5624 -3.5894 H 1 noname 0.0579 53 H22 -2.1426 6.9159 -0.1720 H 1 noname 0.0579 54 H23 -0.5683 5.9085 0.0944 H 1 noname 0.0579 @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 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 22 24 1 29 23 27 1 30 23 28 1 31 27 29 1 32 28 30 1 33 29 31 1 34 30 31 1 35 4 32 1 36 8 33 1 37 8 34 1 38 8 35 1 39 9 36 1 40 10 37 1 41 14 38 1 42 16 39 1 43 20 40 1 44 20 41 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 @SUBSTRUCTURE 1 noname 1