@MOLECULE 50039952 45 47 1 SMALL USER_CHARGES @ATOM 1 F1 5.5901 -4.8718 0.0033 F 1 noname -0.1465 2 C1 4.3899 -4.3723 -0.0472 C.2 1 noname 0.0783 3 C2 3.2371 -5.1761 -0.2995 C.2 1 noname 0.0787 4 C3 4.1307 -2.9762 0.1464 C.2 1 noname 0.0228 5 O1 3.3884 -6.5034 -0.4939 O.3 1 noname -0.2346 6 N1 1.9738 -4.6284 -0.3493 N.2 1 noname -0.2146 7 C4 2.8129 -2.4012 0.0951 C.2 1 noname 0.0044 8 C5 3.2993 -7.1775 0.7527 C.3 1 noname 0.0441 9 C6 1.7482 -3.2911 -0.1614 C.2 1 noname 0.0025 10 N2 2.6269 -1.0576 0.2882 N.3 1 noname 0.0154 11 C7 1.7158 -0.0109 0.3558 C.2 1 noname 0.0636 12 N3 2.5269 1.0630 0.6141 N.2 1 noname -0.2443 13 C8 0.2815 0.2361 0.2399 C.2 1 noname 0.0144 14 C9 2.1013 2.3504 0.7724 C.2 1 noname 0.0213 15 C10 -0.8228 -0.6351 -0.0179 C.2 1 noname 0.0827 16 C11 -0.1337 1.5991 0.4113 C.2 1 noname 0.0070 17 C12 0.7339 2.6654 0.6745 C.2 1 noname -0.0235 18 N4 -2.1133 -0.1503 -0.0805 N.2 1 noname -0.2171 19 N5 -0.6533 -1.9651 -0.2107 N.2 1 noname -0.2385 20 C13 0.2457 4.0316 0.8385 C.3 1 noname 0.0778 21 C14 -3.1758 -0.9525 -0.3228 C.2 1 noname 0.0964 22 C15 -1.6947 -2.8048 -0.4567 C.2 1 noname 0.0686 23 O2 -0.4162 4.4434 -0.3483 O.3 1 noname -0.3885 24 C16 -0.7329 4.0858 2.0133 C.3 1 noname -0.0346 25 N6 -2.9457 -2.2795 -0.5086 N.2 1 noname -0.2274 26 N7 -4.4183 -0.4536 -0.3781 N.3 1 noname -0.0771 27 C17 -1.4731 -4.2336 -0.6595 C.3 1 noname 0.0696 28 H1 4.9780 -2.3191 0.3423 H 1 noname 0.0672 29 H2 3.3112 -8.2545 0.5851 H 1 noname 0.0535 30 H3 4.1467 -6.8977 1.3785 H 1 noname 0.0535 31 H4 2.3713 -6.8977 1.2515 H 1 noname 0.0535 32 H5 0.7196 -2.9344 -0.2160 H 1 noname 0.0857 33 H6 3.5498 -0.6796 0.4481 H 1 noname 0.1358 34 H7 2.8463 3.1198 0.9751 H 1 noname 0.0843 35 H8 -1.1931 1.8440 0.3356 H 1 noname 0.0635 36 H9 1.0986 4.6977 0.9688 H 1 noname 0.0649 37 H10 -0.6932 3.6701 -0.8451 H 1 noname 0.2108 38 H11 -0.9886 3.0717 2.3203 H 1 noname 0.0260 39 H12 -0.2698 4.6122 2.8479 H 1 noname 0.0260 40 H13 -1.6375 4.6122 1.7087 H 1 noname 0.0260 41 H14 -4.5606 0.5461 -0.3989 H 1 noname 0.1273 42 H15 -5.2125 -1.0773 -0.3989 H 1 noname 0.1273 43 H16 -1.3960 -4.7303 0.3077 H 1 noname 0.0312 44 H17 -2.3083 -4.6550 -1.2188 H 1 noname 0.0312 45 H18 -0.5494 -4.3822 -1.2188 H 1 noname 0.0312 @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 20 17 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 22 25 1 30 4 28 1 31 8 29 1 32 8 30 1 33 8 31 1 34 9 32 1 35 10 33 1 36 14 34 1 37 16 35 1 38 20 36 1 39 23 37 1 40 24 38 1 41 24 39 1 42 24 40 1 43 26 41 1 44 26 42 1 45 27 43 1 46 27 44 1 47 27 45 1 @SUBSTRUCTURE 1 noname 1