@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439167 48 52 1 SMALL USER_CHARGES @ATOM 1 F1 8.6987 -12.3681 5.9964 F 1 noname -0.1661 2 C1 8.7157 -11.4571 4.9654 C.3 1 noname 0.4161 3 F2 9.3027 -10.3130 5.4495 F 1 noname -0.1661 4 F3 7.4046 -11.1790 4.6595 F 1 noname -0.1661 5 C2 9.4327 -11.9280 3.7505 C.2 1 noname -0.0083 6 C3 10.0316 -13.2060 3.6735 C.2 1 noname -0.0220 7 C4 9.5156 -11.0830 2.6205 C.2 1 noname -0.0314 8 C5 10.6836 -13.6410 2.5025 C.2 1 noname -0.0377 9 C6 10.1686 -11.5030 1.4505 C.2 1 noname -0.0504 10 C7 10.7475 -12.7789 1.3905 C.2 1 noname -0.0538 11 C8 11.2635 -14.9980 2.4206 C.3 1 noname 0.0011 12 N1 10.5485 -15.8169 1.5016 N.3 1 noname -0.0171 13 N2 11.0615 -16.3429 0.4336 N.2 1 noname -0.2925 14 C9 9.2564 -16.1719 1.6186 C.2 1 noname -0.0607 15 C10 10.1074 -17.0569 -0.1883 C.2 1 noname 0.0299 16 C11 8.9204 -16.9629 0.5297 C.2 1 noname 0.0139 17 C12 7.6743 -17.5489 0.2157 C.2 1 noname -0.0124 18 C13 6.4002 -17.2368 0.6987 C.2 1 noname -0.0009 19 C14 7.4713 -18.5979 -0.6872 C.2 1 noname -0.0951 20 C15 5.4982 -18.1048 0.0938 C.2 1 noname 0.0690 21 C16 5.9182 -16.2638 1.5908 C.2 1 noname -0.0098 22 N3 6.1662 -18.9148 -0.7352 N.3 1 noname -0.0338 23 N4 4.1741 -18.0458 0.3628 N.2 1 noname -0.2492 24 C17 4.5331 -16.1917 1.8808 C.2 1 noname -0.0334 25 C18 3.6820 -17.1248 1.2339 C.2 1 noname 0.0134 26 C19 4.0221 -15.2167 2.7799 C.2 1 noname 0.0125 27 C20 2.7030 -15.0136 3.1789 C.2 1 noname 0.0293 28 C21 4.7201 -14.2336 3.4750 C.2 1 noname -0.0685 29 N5 2.6450 -13.9875 4.0430 N.2 1 noname -0.2950 30 N6 3.8450 -13.5316 4.2120 N.3 1 noname -0.0247 31 C22 4.1800 -12.4445 5.0561 C.3 1 noname -0.0380 32 H1 9.9816 -13.8380 4.4736 H 1 noname 0.0632 33 H2 9.0926 -10.1539 2.6505 H 1 noname 0.0628 34 H3 10.2156 -10.8819 0.6415 H 1 noname 0.0622 35 H4 11.2125 -13.0839 0.5346 H 1 noname 0.0626 36 H5 12.3055 -14.9179 2.1056 H 1 noname 0.0540 37 H6 11.2475 -15.4829 3.3996 H 1 noname 0.0540 38 H7 8.6443 -15.9039 2.3877 H 1 noname 0.0816 39 H8 10.2374 -17.5728 -1.0593 H 1 noname 0.0863 40 H9 8.2012 -19.0658 -1.2252 H 1 noname 0.0796 41 H10 6.5662 -15.6047 2.0168 H 1 noname 0.0637 42 H11 5.7712 -19.6108 -1.2822 H 1 noname 0.1537 43 H12 2.6760 -17.1167 1.4069 H 1 noname 0.0846 44 H13 1.8950 -15.5546 2.8700 H 1 noname 0.0863 45 H14 5.7260 -14.0656 3.4390 H 1 noname 0.0815 46 H15 3.2829 -12.0624 5.5451 H 1 noname 0.0453 47 H16 4.8880 -12.7725 5.8181 H 1 noname 0.0453 48 H17 4.6300 -11.6444 4.4661 H 1 noname 0.0453 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 32 1 9 7 9 2 10 7 33 1 11 8 10 2 12 8 11 1 13 9 10 1 14 9 34 1 15 10 35 1 16 11 12 1 17 11 36 1 18 11 37 1 19 12 13 1 20 12 14 1 21 13 15 2 22 14 16 2 23 14 38 1 24 15 16 1 25 15 39 1 26 16 17 1 27 17 18 1 28 17 19 2 29 18 20 2 30 18 21 1 31 19 22 1 32 19 40 1 33 20 23 1 34 20 22 1 35 21 24 2 36 21 41 1 37 22 42 1 38 23 25 2 39 24 26 1 40 24 25 1 41 25 43 1 42 26 27 1 43 26 28 2 44 27 29 2 45 27 44 1 46 28 30 1 47 28 45 1 48 29 30 1 49 30 31 1 50 31 46 1 51 31 47 1 52 31 48 1 @SUBSTRUCTURE 1 noname 1