@MOLECULE 50184807 46 49 1 SMALL USER_CHARGES @ATOM 1 F1 -1.4822 -1.4423 1.2664 F 1 noname -0.1494 2 C1 -0.6025 -1.2819 0.3214 C.2 1 noname 0.0783 3 C2 -0.2306 -2.3411 -0.5696 C.2 1 noname 0.0651 4 C3 0.0561 -0.0484 0.0994 C.2 1 noname 0.0106 5 O1 -0.5879 -3.6231 -0.2375 O.3 1 noname -0.1568 6 C4 0.6255 -2.1393 -1.7034 C.2 1 noname 0.0082 7 C5 0.9468 0.1280 -0.9769 C.2 1 noname -0.0872 8 C6 0.0162 1.1315 0.8265 C.2 1 noname -0.0346 9 C7 0.2986 -4.3171 0.6039 C.2 1 noname 0.0955 10 C8 1.2378 -0.8799 -1.9367 C.2 1 noname -0.0347 11 N1 1.4194 1.3833 -0.9213 N.3 1 noname -0.0818 12 C9 0.8778 2.0008 0.1511 C.2 1 noname -0.1154 13 N2 -0.0217 -5.6287 0.8628 N.2 1 noname -0.1433 14 C10 1.5190 -3.8427 1.1925 C.2 1 noname -0.0499 15 C11 1.1527 3.3787 0.5478 C.3 1 noname 0.0052 16 C12 0.7516 -6.4694 1.6160 C.2 1 noname 0.0873 17 N3 2.2938 -4.7300 1.8525 N.3 1 noname -0.0751 18 C13 2.1587 -2.6081 1.2723 C.2 1 noname 0.0517 19 N4 1.9563 -5.9866 2.0480 N.2 1 noname -0.2565 20 C14 3.4317 -4.1357 2.2685 C.2 1 noname -0.0599 21 C15 3.3482 -2.7841 1.9627 C.2 1 noname 0.0375 22 C16 1.6634 -1.3486 0.7245 C.3 1 noname 0.0293 23 O2 4.2487 -1.8284 2.2762 O.3 1 noname -0.2634 24 C17 5.2025 -1.7154 1.2304 C.3 1 noname 0.0791 25 C18 6.2230 -0.6323 1.5857 C.3 1 noname 0.0752 26 O3 7.1768 -0.5192 0.5398 O.3 1 noname -0.3909 27 C19 6.9349 -1.0093 2.8865 C.3 1 noname -0.0367 28 H1 0.8139 -2.9568 -2.3994 H 1 noname 0.0652 29 H2 -0.5631 1.3310 1.7280 H 1 noname 0.0646 30 H3 1.8866 -0.6991 -2.7937 H 1 noname 0.0643 31 H4 2.0713 1.7931 -1.5749 H 1 noname 0.1524 32 H5 1.1665 3.4478 1.6355 H 1 noname 0.0293 33 H6 2.1212 3.6844 0.1520 H 1 noname 0.0293 34 H7 0.3756 4.0327 0.1520 H 1 noname 0.0293 35 H8 0.4224 -7.4792 1.8611 H 1 noname 0.1080 36 H9 4.2595 -4.6490 2.7576 H 1 noname 0.0841 37 H10 1.3991 -0.6764 1.5408 H 1 noname 0.0281 38 H11 2.4389 -0.8889 0.1119 H 1 noname 0.0281 39 H12 0.7825 -1.5403 0.1119 H 1 noname 0.0281 40 H13 5.7217 -2.6734 1.2055 H 1 noname 0.0599 41 H14 4.6406 -1.3773 0.3597 H 1 noname 0.0599 42 H15 5.7533 0.3486 1.6588 H 1 noname 0.0621 43 H16 7.4403 -1.3960 0.2508 H 1 noname 0.2105 44 H17 6.9823 -2.0948 2.9732 H 1 noname 0.0257 45 H18 7.9454 -0.6008 2.8792 H 1 noname 0.0257 46 H19 6.3839 -0.6008 3.7337 H 1 noname 0.0257 @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 4 8 1 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 2 13 9 13 2 14 9 14 1 15 11 12 1 16 12 15 1 17 13 16 1 18 14 17 1 19 14 18 2 20 16 19 2 21 17 20 1 22 17 19 1 23 18 21 1 24 18 22 1 25 20 21 2 26 21 23 1 27 23 24 1 28 25 24 1 29 25 26 1 30 25 27 1 31 6 28 1 32 8 29 1 33 10 30 1 34 11 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 16 35 1 39 20 36 1 40 22 37 1 41 22 38 1 42 22 39 1 43 24 40 1 44 24 41 1 45 25 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 27 46 1 @SUBSTRUCTURE 1 noname 1