@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443458 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 14.5123 -22.0036 1.1592 S.3 1 noname -0.2039 2 C1 15.6102 -20.7726 1.6793 C.2 1 noname 0.1031 3 C2 15.8672 -23.0726 0.9912 C.2 1 noname 0.0195 4 N1 16.8892 -21.1565 1.7363 N.2 1 noname -0.2239 5 N2 15.2312 -19.5246 2.0043 N.3 1 noname -0.0817 6 C3 15.7242 -24.4055 0.5223 C.2 1 noname 0.0852 7 C4 17.0592 -22.4315 1.3613 C.2 1 noname 0.0548 8 C5 13.8781 -19.1105 1.9543 C.3 1 noname -0.0094 9 N3 16.8262 -25.1865 0.3583 N.2 1 noname -0.1981 10 C6 14.4662 -24.9655 0.1984 C.2 1 noname 0.0653 11 C7 18.3981 -23.0255 1.3853 C.3 1 noname 0.0450 12 C8 16.7821 -26.4654 -0.0975 C.2 1 noname 0.0845 13 F1 13.3311 -24.3294 0.3144 F 1 noname -0.1511 14 C9 14.4341 -26.2855 -0.2725 C.2 1 noname 0.0661 15 N4 15.5781 -26.9934 -0.4085 N.2 1 noname -0.2137 16 N5 17.8721 -27.2484 -0.2885 N.3 1 noname 0.0299 17 C10 19.1651 -26.8873 -0.0914 C.2 1 noname -0.0150 18 C11 19.6000 -26.2093 1.0655 C.2 1 noname -0.0128 19 C12 20.1070 -27.2343 -1.0764 C.2 1 noname -0.0385 20 C13 20.9480 -25.8102 1.2236 C.2 1 noname -0.0121 21 C14 21.4540 -26.8692 -0.9284 C.2 1 noname -0.0469 22 C15 21.3659 -25.0572 2.3476 C.2 1 noname 0.0124 23 C16 21.8679 -26.1562 0.2086 C.2 1 noname -0.0373 24 O1 22.5069 -24.5381 2.3706 O.2 1 noname -0.2960 25 N6 20.5349 -24.8291 3.3937 N.3 1 noname -0.0756 26 C17 20.8678 -24.0041 4.5017 C.3 1 noname 0.0168 27 C18 19.6028 -23.7861 5.3467 C.3 1 noname -0.0244 28 C19 21.9558 -24.6371 5.3877 C.3 1 noname -0.0244 29 C20 19.9317 -22.9280 6.5778 C.3 1 noname -0.0006 30 C21 22.2127 -23.7480 6.6128 C.3 1 noname -0.0006 31 N7 20.9717 -23.5850 7.3948 N.3 1 noname -0.3061 32 C22 21.2447 -22.7760 8.5969 C.3 1 noname -0.0133 33 H1 15.9102 -18.8905 2.2843 H 1 noname 0.1301 34 H2 13.8131 -18.0685 2.2664 H 1 noname 0.0396 35 H3 13.4941 -19.2015 0.9374 H 1 noname 0.0396 36 H4 13.2721 -19.7205 2.6274 H 1 noname 0.0396 37 H5 18.6691 -23.3804 0.3904 H 1 noname 0.0296 38 H6 18.4021 -23.8544 2.0913 H 1 noname 0.0296 39 H7 19.1311 -22.2864 1.7093 H 1 noname 0.0296 40 H8 13.5441 -26.7194 -0.5205 H 1 noname 0.0872 41 H9 17.7130 -28.1273 -0.6654 H 1 noname 0.1373 42 H10 18.9150 -25.9933 1.7896 H 1 noname 0.0647 43 H11 19.8130 -27.7443 -1.9104 H 1 noname 0.0639 44 H12 22.1309 -27.1152 -1.6503 H 1 noname 0.0623 45 H13 22.8499 -25.8852 0.2887 H 1 noname 0.0630 46 H14 19.6458 -25.2131 3.3647 H 1 noname 0.1316 47 H15 21.2138 -23.0331 4.1417 H 1 noname 0.0470 48 H16 19.2087 -24.7480 5.6768 H 1 noname 0.0295 49 H17 18.8467 -23.2770 4.7478 H 1 noname 0.0295 50 H18 21.6317 -25.6240 5.7208 H 1 noname 0.0295 51 H19 22.8837 -24.7390 4.8248 H 1 noname 0.0295 52 H20 20.2717 -21.9430 6.2508 H 1 noname 0.0431 53 H21 19.0237 -22.8100 7.1698 H 1 noname 0.0431 54 H22 22.9757 -24.2220 7.2318 H 1 noname 0.0431 55 H23 22.5827 -22.7750 6.2818 H 1 noname 0.0431 56 H24 21.9936 -23.2749 9.2129 H 1 noname 0.0394 57 H25 21.6116 -21.7870 8.3159 H 1 noname 0.0394 58 H26 20.3306 -22.6659 9.1819 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 5 33 1 10 6 9 2 11 6 10 1 12 7 11 1 13 8 34 1 14 8 35 1 15 8 36 1 16 9 12 1 17 10 13 1 18 10 14 2 19 11 37 1 20 11 38 1 21 11 39 1 22 12 15 2 23 12 16 1 24 14 15 1 25 14 40 1 26 16 17 1 27 16 41 1 28 17 18 2 29 17 19 1 30 18 20 1 31 18 42 1 32 19 21 2 33 19 43 1 34 20 22 1 35 20 23 2 36 21 23 1 37 21 44 1 38 22 24 2 39 22 25 1 40 23 45 1 41 25 26 1 42 25 46 1 43 26 27 1 44 26 28 1 45 26 47 1 46 27 29 1 47 27 48 1 48 27 49 1 49 28 30 1 50 28 50 1 51 28 51 1 52 29 31 1 53 29 52 1 54 29 53 1 55 30 31 1 56 30 54 1 57 30 55 1 58 31 32 1 59 32 56 1 60 32 57 1 61 32 58 1 @SUBSTRUCTURE 1 noname 1