@MOLECULE 136451 53 58 1 SMALL USER_CHARGES @ATOM 1 F1 0.7568 -0.0220 6.7959 F 1 noname -0.1578 2 C1 1.3439 0.6619 5.8577 C.2 1 noname 0.0652 3 C2 2.6298 1.2631 6.0789 C.2 1 noname 0.0404 4 C3 0.7310 0.8332 4.5901 C.2 1 noname 0.0262 5 C4 3.1776 1.3129 7.3821 C.2 1 noname 0.0921 6 C5 3.3490 1.9562 5.0535 C.2 1 noname 0.0010 7 C6 1.4052 1.5962 3.5719 C.2 1 noname -0.0041 8 N1 4.4506 1.6095 7.7070 N.2 1 noname -0.2705 9 N2 2.4801 1.2066 8.5242 N.2 1 noname -0.1846 10 C7 2.7258 2.1250 3.8009 C.2 1 noname -0.0277 11 C8 0.7593 1.8537 2.3169 C.2 1 noname 0.0614 12 N3 4.5365 1.7044 8.9899 N.3 1 noname -0.0026 13 C9 3.3311 1.4624 9.5247 C.2 1 noname -0.0102 14 C10 1.2832 2.5172 1.2139 C.2 1 noname 0.0214 15 C11 -0.5319 1.5324 1.8764 C.2 1 noname 0.0444 16 N4 2.5130 3.0654 1.0295 N.2 1 noname -0.1911 17 N5 0.3725 2.5635 0.2220 N.3 1 noname -0.0577 18 N6 -0.7107 1.9855 0.6137 N.2 1 noname -0.2971 19 C12 2.8726 3.6438 -0.1569 C.2 1 noname 0.0801 20 C13 0.6251 3.1328 -1.0005 C.2 1 noname -0.0350 21 N7 4.1691 4.1582 -0.2244 N.3 1 noname -0.0698 22 C14 1.9076 3.6770 -1.2179 C.2 1 noname 0.0215 23 C15 4.9015 4.6508 0.8998 C.2 1 noname 0.1402 24 C16 5.0405 4.1166 -1.3417 C.3 1 noname 0.0530 25 O1 4.5144 5.4615 1.7689 O.2 1 noname -0.2293 26 O2 6.1716 4.0113 0.8088 O.3 1 noname -0.1849 27 C17 5.0545 5.4613 -2.1635 C.3 1 noname -0.0181 28 C18 6.3476 3.7893 -0.6003 C.3 1 noname 0.0746 29 C19 6.1740 5.6419 -3.2619 C.3 1 noname -0.0251 30 C20 3.6250 5.8825 -2.6318 C.3 1 noname -0.0251 31 C21 5.7111 6.2495 -4.6234 C.3 1 noname 0.0470 32 C22 3.3563 5.4754 -4.1028 C.3 1 noname 0.0470 33 O3 4.3414 5.9558 -5.0538 O.3 1 noname -0.3812 34 H1 -0.2444 0.3849 4.4012 H 1 noname 0.0660 35 H2 4.3519 2.3479 5.2232 H 1 noname 0.0631 36 H3 3.2605 2.6598 3.0159 H 1 noname 0.0629 37 H4 5.3890 1.9268 9.4837 H 1 noname 0.1766 38 H5 3.0860 1.4719 10.5867 H 1 noname 0.1028 39 H6 -1.2967 0.9999 2.4417 H 1 noname 0.0864 40 H7 -0.1548 3.1517 -1.7618 H 1 noname 0.0815 41 H8 2.1483 4.1147 -2.1868 H 1 noname 0.0670 42 H9 4.7240 3.3714 -2.0715 H 1 noname 0.0505 43 H10 5.3752 6.1968 -1.4258 H 1 noname 0.0321 44 H11 6.5347 2.7207 -0.7067 H 1 noname 0.0590 45 H12 7.1022 4.5090 -0.9176 H 1 noname 0.0590 46 H13 6.8735 6.3691 -2.8496 H 1 noname 0.0293 47 H14 6.5137 4.6342 -3.5016 H 1 noname 0.0293 48 H15 2.9217 5.3109 -2.0262 H 1 noname 0.0293 49 H16 3.6026 6.9721 -2.6104 H 1 noname 0.0293 50 H17 5.7170 7.3320 -4.4955 H 1 noname 0.0566 51 H18 6.3301 5.7883 -5.3930 H 1 noname 0.0566 52 H19 3.4402 4.3897 -4.1519 H 1 noname 0.0566 53 H20 2.4297 5.9645 -4.4032 H 1 noname 0.0566 @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 28 1 33 27 29 1 34 27 30 1 35 29 31 1 36 30 32 1 37 31 33 1 38 32 33 1 39 4 34 1 40 6 35 1 41 10 36 1 42 12 37 1 43 13 38 1 44 15 39 1 45 20 40 1 46 22 41 1 47 24 42 1 48 27 43 1 49 28 44 1 50 28 45 1 51 29 46 1 52 29 47 1 53 30 48 1 54 30 49 1 55 31 50 1 56 31 51 1 57 32 52 1 58 32 53 1 @SUBSTRUCTURE 1 noname 1