@MOLECULE 136447 45 49 1 SMALL USER_CHARGES @ATOM 1 F1 2.1474 -0.4513 7.2686 F 1 noname -0.1578 2 C1 2.5073 0.3104 6.2772 C.2 1 noname 0.0652 3 C2 3.7251 1.0635 6.3275 C.2 1 noname 0.0404 4 C3 1.7094 0.4218 5.1154 C.2 1 noname 0.0262 5 C4 4.4283 1.1903 7.5336 C.2 1 noname 0.0921 6 C5 4.1879 1.8882 5.2532 C.2 1 noname 0.0010 7 C6 2.1444 1.2737 4.0380 C.2 1 noname -0.0041 8 N1 5.6557 1.7225 7.6710 N.2 1 noname -0.2705 9 N2 3.8780 1.0502 8.7472 N.2 1 noname -0.1846 10 C7 3.3818 1.9956 4.1060 C.2 1 noname -0.0277 11 C8 1.3507 1.3997 2.8614 C.2 1 noname 0.0613 12 N3 5.8374 1.9723 8.9195 N.3 1 noname -0.0026 13 C9 4.7589 1.5699 9.6082 C.2 1 noname -0.0102 14 C10 1.6437 2.1114 1.6953 C.2 1 noname 0.0214 15 C11 0.0997 0.8423 2.5679 C.2 1 noname 0.0444 16 N4 2.7338 2.8182 1.3187 N.2 1 noname -0.1911 17 N5 0.6090 2.0003 0.8392 N.3 1 noname -0.0577 18 N6 -0.2937 1.2447 1.3440 N.2 1 noname -0.2971 19 C12 2.7912 3.4218 0.0800 C.2 1 noname 0.0801 20 C13 0.5552 2.6012 -0.3900 C.2 1 noname -0.0350 21 N7 3.9353 4.1341 -0.1976 N.3 1 noname -0.0699 22 C14 1.6828 3.3448 -0.8127 C.2 1 noname 0.0214 23 C15 4.7010 4.8293 0.7560 C.2 1 noname 0.1401 24 C16 4.6549 4.1468 -1.4112 C.3 1 noname 0.0498 25 O1 4.3545 5.7004 1.5828 O.2 1 noname -0.2293 26 O2 5.9830 4.2590 0.5120 O.3 1 noname -0.1849 27 C17 6.0964 4.1228 -0.9054 C.3 1 noname 0.0743 28 C18 4.3938 5.4636 -2.1452 C.3 1 noname -0.0371 29 C19 5.1741 5.4774 -3.4612 C.3 1 noname -0.0638 30 H1 0.7766 -0.1385 5.0517 H 1 noname 0.0660 31 H2 5.1356 2.4240 5.3077 H 1 noname 0.0631 32 H3 3.7111 2.6287 3.2821 H 1 noname 0.0629 33 H4 6.6718 2.4041 9.2901 H 1 noname 0.1766 34 H5 4.6215 1.6516 10.6864 H 1 noname 0.1028 35 H6 -0.4890 0.1836 3.2064 H 1 noname 0.0864 36 H7 -0.3406 2.4930 -1.0015 H 1 noname 0.0815 37 H8 1.6970 3.8375 -1.7849 H 1 noname 0.0670 38 H9 4.3560 3.3162 -2.0506 H 1 noname 0.0501 39 H10 6.5187 3.1357 -1.0935 H 1 noname 0.0590 40 H11 6.6106 5.0135 -1.2665 H 1 noname 0.0590 41 H12 3.3356 5.4736 -2.4067 H 1 noname 0.0281 42 H13 4.8094 6.2575 -1.5246 H 1 noname 0.0281 43 H14 5.3641 4.4530 -3.7817 H 1 noname 0.0231 44 H15 4.5915 5.9945 -4.2236 H 1 noname 0.0231 45 H16 6.1225 5.9945 -3.3158 H 1 noname 0.0231 @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 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 27 1 33 28 29 1 34 4 30 1 35 6 31 1 36 10 32 1 37 12 33 1 38 13 34 1 39 15 35 1 40 20 36 1 41 22 37 1 42 24 38 1 43 27 39 1 44 27 40 1 45 28 41 1 46 28 42 1 47 29 43 1 48 29 44 1 49 29 45 1 @SUBSTRUCTURE 1 noname 1