@MOLECULE 50341212 49 54 1 SMALL USER_CHARGES @ATOM 1 F1 5.5923 -3.1957 1.7926 F 1 noname -0.1586 2 C1 4.5687 -2.4942 1.4018 C.2 1 noname 0.0600 3 C2 4.1915 -1.3505 2.1711 C.2 1 noname 0.0491 4 C3 3.8722 -2.9018 0.2230 C.2 1 noname 0.0100 5 C4 3.0757 -0.5820 1.7165 C.2 1 noname 0.0215 6 C5 4.9212 -0.9797 3.3801 C.3 1 noname 0.4189 7 C6 2.7907 -2.0864 -0.2365 C.2 1 noname -0.0101 8 C7 2.3684 -0.9023 0.4790 C.2 1 noname -0.0114 9 F2 4.8560 -2.0066 4.2861 F 1 noname -0.1660 10 F3 6.2321 -0.7312 3.0645 F 1 noname -0.1660 11 F4 4.3608 0.1467 3.9248 F 1 noname -0.1660 12 N1 1.4154 0.0130 -0.0482 N.3 1 noname -0.1150 13 C8 0.0001 -0.1184 -0.1414 C.2 1 noname 0.0143 14 C9 1.9990 1.2217 -0.4179 C.2 1 noname 0.1014 15 C10 -0.7826 -1.3213 -0.1648 C.2 1 noname 0.0164 16 C11 -0.7757 1.1025 -0.2738 C.2 1 noname 0.0113 17 O1 3.2426 1.2647 -0.5374 O.2 1 noname -0.2762 18 C12 1.2652 2.3998 -0.6649 C.2 1 noname 0.0510 19 C13 -2.2303 -1.2592 -0.1452 C.2 1 noname 0.0382 20 C14 -0.2241 -2.5998 -0.3547 C.2 1 noname -0.0135 21 C15 -2.1819 1.1335 -0.1853 C.2 1 noname 0.0094 22 C16 -0.1344 2.3322 -0.5345 C.2 1 noname 0.0024 23 N2 -2.8428 -0.0471 -0.1006 N.2 1 noname -0.2437 24 C17 -3.0803 -2.3991 -0.2332 C.2 1 noname -0.0085 25 C18 -1.0017 -3.7745 -0.5914 C.2 1 noname -0.0334 26 C19 -2.4323 -3.6454 -0.4657 C.2 1 noname -0.0303 27 C20 -0.3198 -4.9918 -1.0413 C.2 1 noname -0.0382 28 C21 -0.8699 -6.3020 -0.8617 C.2 1 noname 0.0031 29 C22 0.9780 -4.9355 -1.6732 C.2 1 noname -0.0222 30 N3 -0.2259 -7.4256 -1.3261 N.2 1 noname -0.2529 31 C23 1.6707 -6.1154 -1.9981 C.2 1 noname -0.0067 32 C24 1.0058 -7.3257 -1.9095 C.2 1 noname 0.0558 33 C25 2.9722 -6.3411 -2.4057 C.2 1 noname -0.0327 34 N4 1.8319 -8.2841 -2.3421 N.3 1 noname -0.0431 35 C26 3.0486 -7.7225 -2.5969 C.2 1 noname -0.1139 36 H1 4.1576 -3.8086 -0.3103 H 1 noname 0.0653 37 H2 2.7580 0.2646 2.3253 H 1 noname 0.0646 38 H3 2.2763 -2.3742 -1.1534 H 1 noname 0.0640 39 H4 1.7616 3.3286 -0.9463 H 1 noname 0.0675 40 H5 0.8620 -2.6842 -0.3167 H 1 noname 0.0636 41 H6 -2.7531 2.0619 -0.1824 H 1 noname 0.0846 42 H7 -0.7275 3.2410 -0.6363 H 1 noname 0.0631 43 H8 -4.1626 -2.3221 -0.1289 H 1 noname 0.0645 44 H9 -3.0558 -4.5355 -0.5507 H 1 noname 0.0629 45 H10 -1.8204 -6.4506 -0.3492 H 1 noname 0.0846 46 H11 1.4457 -3.9799 -1.9105 H 1 noname 0.0637 47 H12 3.7586 -5.5993 -2.5446 H 1 noname 0.0643 48 H13 1.5822 -9.2561 -2.4557 H 1 noname 0.1537 49 H14 3.9324 -8.2830 -2.9018 H 1 noname 0.0789 @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 2 8 6 9 1 9 6 10 1 10 6 11 1 11 7 8 1 12 8 12 1 13 12 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 18 22 2 24 19 23 1 25 19 24 2 26 20 25 1 27 21 23 2 28 24 26 1 29 25 27 1 30 25 26 2 31 27 28 2 32 27 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 31 33 1 37 31 32 1 38 32 34 1 39 33 35 2 40 34 35 1 41 4 36 1 42 5 37 1 43 7 38 1 44 18 39 1 45 20 40 1 46 21 41 1 47 22 42 1 48 24 43 1 49 26 44 1 50 28 45 1 51 29 46 1 52 33 47 1 53 34 48 1 54 35 49 1 @SUBSTRUCTURE 1 noname 1