@MOLECULE 72703256 44 48 1 SMALL USER_CHARGES @ATOM 1 S1 7.1595 2.5562 -1.5088 S 1 noname -0.0670 2 F1 10.2808 3.5875 -1.3928 F 1 noname -0.1519 3 O1 7.9202 1.2258 -1.0432 O.2 1 noname -0.1969 4 O2 7.0142 2.7107 -3.0982 O.2 1 noname -0.1969 5 N1 -0.8870 2.1956 -0.0054 N.3 1 noname -0.3018 6 N2 2.0585 2.0149 0.1400 N.3 1 noname -0.1296 7 C1 1.3697 1.7883 1.4442 C.3 1 noname 0.0169 8 C2 0.3943 0.5547 1.4983 C.3 1 noname -0.0242 9 C3 0.5897 3.0819 1.8900 C.3 1 noname -0.0242 10 C4 -0.5890 3.3614 0.9020 C.3 1 noname -0.0002 11 C5 -0.9071 0.8346 0.6629 C.3 1 noname -0.0002 12 C6 -0.0620 2.2789 -1.2557 C.3 1 noname 0.0114 13 C7 1.4082 1.7638 -1.1505 C.3 1 noname 0.0162 14 C8 3.3300 2.5661 0.1105 C.2 1 noname -0.0049 15 C9 4.4101 2.0357 -0.6737 C.2 1 noname 0.0090 16 C10 5.6225 2.7689 -0.6528 C.2 1 noname 0.0283 17 C11 3.5075 3.7348 0.9160 C.2 1 noname -0.0292 18 C12 5.7552 3.9421 0.1436 C.2 1 noname 0.0004 19 C13 4.7092 4.4280 0.9640 C.2 1 noname -0.0225 20 C14 7.0485 4.5557 0.1337 C.2 1 noname 0.0422 21 C15 8.0111 3.9077 -0.6979 C.2 1 noname 0.0710 22 C16 7.4515 5.6057 1.0238 C.2 1 noname -0.0307 23 C17 9.4117 4.1849 -0.6310 C.2 1 noname 0.0883 24 C18 8.8331 5.8827 1.1408 C.2 1 noname -0.0132 25 C19 9.7829 5.1639 0.3324 C.2 1 noname 0.0108 26 H1 2.1260 1.5877 2.2083 H 1 noname 0.0472 27 H2 0.1946 2.9394 2.8958 H 1 noname 0.0296 28 H3 1.2458 3.9522 1.8935 H 1 noname 0.0296 29 H4 0.1241 0.3503 2.5343 H 1 noname 0.0296 30 H5 0.9338 -0.3026 1.0955 H 1 noname 0.0296 31 H6 -1.7788 0.7619 1.3131 H 1 noname 0.0431 32 H7 -1.0113 0.0508 -0.0874 H 1 noname 0.0431 33 H8 -1.4841 3.6193 1.4680 H 1 noname 0.0431 34 H9 -0.3028 4.1917 0.2565 H 1 noname 0.0431 35 H10 -0.5733 1.7557 -2.0639 H 1 noname 0.0444 36 H11 -0.0099 3.3405 -1.4970 H 1 noname 0.0444 37 H12 1.4359 0.6965 -1.3697 H 1 noname 0.0448 38 H13 2.0221 2.1739 -1.9524 H 1 noname 0.0448 39 H14 4.3098 1.1778 -1.2163 H 1 noname 0.0656 40 H15 2.7232 4.0707 1.4750 H 1 noname 0.0639 41 H16 4.8322 5.2463 1.5604 H 1 noname 0.0630 42 H17 6.7622 6.1366 1.5562 H 1 noname 0.0629 43 H18 9.1569 6.5920 1.7983 H 1 noname 0.0623 44 H19 10.7746 5.3672 0.4568 H 1 noname 0.0653 @BOND 1 1 3 2 2 1 4 2 3 1 16 1 4 1 21 1 5 2 23 1 6 5 10 1 7 5 11 1 8 5 12 1 9 6 7 1 10 6 13 1 11 6 14 1 12 7 8 1 13 7 9 1 14 7 26 1 15 8 11 1 16 8 29 1 17 8 30 1 18 9 10 1 19 9 27 1 20 9 28 1 21 10 33 1 22 10 34 1 23 11 31 1 24 11 32 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 37 1 29 13 38 1 30 14 15 2 31 14 17 1 32 15 16 1 33 15 39 1 34 16 18 2 35 17 19 2 36 17 40 1 37 18 19 1 38 18 20 1 39 19 41 1 40 20 21 2 41 20 22 1 42 21 23 1 43 22 24 2 44 22 42 1 45 23 25 2 46 24 25 1 47 24 43 1 48 25 44 1 @SUBSTRUCTURE 1 noname 1