@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439154 45 49 1 SMALL USER_CHARGES @ATOM 1 F1 31.8510 -18.5002 3.1963 F 1 noname -0.1650 2 C1 32.3179 -19.4741 3.9274 C.2 1 noname 0.0205 3 C2 32.9868 -20.5751 3.3454 C.2 1 noname 0.0208 4 C3 32.1309 -19.4161 5.3213 C.2 1 noname 0.0090 5 C4 33.4608 -21.6080 4.1804 C.2 1 noname 0.0099 6 C5 33.1988 -20.6870 1.8845 C.3 1 noname 0.0158 7 C6 32.6088 -20.4510 6.1424 C.2 1 noname 0.0007 8 C7 33.2737 -21.5489 5.5724 C.2 1 noname 0.0204 9 N1 32.4878 -21.7909 1.3336 N.3 1 noname -0.0170 10 F2 33.7147 -22.5109 6.3314 F 1 noname -0.1664 11 N2 33.0537 -22.8248 0.7946 N.2 1 noname -0.2924 12 C8 31.1508 -21.9119 1.2796 C.2 1 noname -0.0607 13 C9 32.0917 -23.6627 0.3777 C.2 1 noname 0.0299 14 C10 30.8438 -23.1238 0.6737 C.2 1 noname 0.0139 15 C11 29.5788 -23.6947 0.3977 C.2 1 noname -0.0124 16 C12 28.3028 -23.2997 0.8128 C.2 1 noname -0.0009 17 C13 29.3637 -24.8276 -0.3951 C.2 1 noname -0.0951 18 C14 27.3887 -24.1876 0.2528 C.2 1 noname 0.0690 19 C15 27.8237 -22.2646 1.6358 C.2 1 noname -0.0098 20 N3 28.0507 -25.0976 -0.4680 N.3 1 noname -0.0338 21 N4 26.0597 -24.0676 0.4689 N.2 1 noname -0.2492 22 C16 26.4327 -22.1266 1.8689 C.2 1 noname -0.0334 23 C17 25.5707 -23.0686 1.2499 C.2 1 noname 0.0134 24 C18 25.9227 -21.0856 2.6919 C.2 1 noname 0.0125 25 C19 24.5947 -20.8006 3.0049 C.2 1 noname 0.0293 26 C20 26.6296 -20.1026 3.3789 C.2 1 noname -0.0685 27 N5 24.5396 -19.7296 3.8119 N.2 1 noname -0.2950 28 N6 25.7506 -19.3225 4.0279 N.3 1 noname -0.0247 29 C21 26.0896 -18.2095 4.8360 C.3 1 noname -0.0380 30 H1 31.6459 -18.6220 5.7414 H 1 noname 0.0654 31 H2 33.9427 -22.4089 3.7685 H 1 noname 0.0657 32 H3 32.8808 -19.7800 1.3666 H 1 noname 0.0541 33 H4 34.2667 -20.8160 1.6976 H 1 noname 0.0541 34 H5 32.4687 -20.4020 7.1524 H 1 noname 0.0654 35 H6 30.4897 -21.2169 1.6207 H 1 noname 0.0816 36 H7 32.2587 -24.5586 -0.0822 H 1 noname 0.0863 37 H8 30.0916 -25.3726 -0.8600 H 1 noname 0.0796 38 H9 28.4807 -21.6196 2.0688 H 1 noname 0.0637 39 H10 27.6477 -25.8295 -0.9599 H 1 noname 0.1537 40 H11 24.5607 -23.0155 1.3839 H 1 noname 0.0846 41 H12 23.7797 -21.3185 2.6760 H 1 noname 0.0863 42 H13 27.6425 -19.9855 3.3930 H 1 noname 0.0815 43 H14 25.1845 -17.7515 5.2380 H 1 noname 0.0453 44 H15 26.7215 -18.5325 5.6640 H 1 noname 0.0453 45 H16 26.6255 -17.4705 4.2391 H 1 noname 0.0453 @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 4 30 1 8 5 8 2 9 5 31 1 10 6 9 1 11 6 32 1 12 6 33 1 13 7 8 1 14 7 34 1 15 8 10 1 16 9 11 1 17 9 12 1 18 11 13 2 19 12 14 2 20 12 35 1 21 13 14 1 22 13 36 1 23 14 15 1 24 15 16 1 25 15 17 2 26 16 18 2 27 16 19 1 28 17 20 1 29 17 37 1 30 18 21 1 31 18 20 1 32 19 22 2 33 19 38 1 34 20 39 1 35 21 23 2 36 22 24 1 37 22 23 1 38 23 40 1 39 24 25 1 40 24 26 2 41 25 27 2 42 25 41 1 43 26 28 1 44 26 42 1 45 27 28 1 46 28 29 1 47 29 43 1 48 29 44 1 49 29 45 1 @SUBSTRUCTURE 1 noname 1