@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443452 50 53 1 SMALL USER_CHARGES @ATOM 1 S1 30.5967 0.3562 0.7126 S.3 1 noname -0.2056 2 C1 31.6247 1.7353 0.8826 C.2 1 noname 0.1019 3 C2 32.0267 -0.6197 0.6176 C.2 1 noname 0.0185 4 N1 32.9347 1.4703 0.8666 N.2 1 noname -0.2254 5 N2 31.1496 2.9784 1.0207 N.3 1 noname -0.0896 6 C3 31.9717 -2.0277 0.4567 C.2 1 noname 0.0852 7 C4 33.1867 0.1633 0.7176 C.2 1 noname 0.0544 8 N3 33.1317 -2.7297 0.3987 N.2 1 noname -0.1981 9 C5 30.7586 -2.7467 0.3497 C.2 1 noname 0.0653 10 C6 34.5727 -0.3205 0.6747 C.3 1 noname 0.0449 11 C7 33.1936 -4.0747 0.2407 C.2 1 noname 0.0845 12 F1 29.5775 -2.1926 0.3917 F 1 noname -0.1511 13 C8 30.8345 -4.1387 0.1847 C.2 1 noname 0.0661 14 N4 32.0346 -4.7617 0.1338 N.2 1 noname -0.2138 15 N5 34.3626 -4.7497 0.1778 N.3 1 noname 0.0290 16 C9 35.5776 -4.1646 0.2748 C.2 1 noname -0.0334 17 C10 36.0676 -3.7246 1.5199 C.2 1 noname -0.0623 18 C11 36.3686 -4.0095 -0.8781 C.2 1 noname -0.0853 19 C12 37.3386 -3.1215 1.6180 C.2 1 noname -0.0348 20 C13 37.6316 -3.4025 -0.7910 C.2 1 noname -0.0651 21 N6 37.8136 -2.7024 2.8241 N.3 1 noname -0.1330 22 C14 38.1126 -2.9584 0.4520 C.2 1 noname -0.0863 23 C15 37.0866 -1.7894 3.6452 C.3 1 noname 0.0159 24 C16 39.0906 -3.1084 3.3142 C.3 1 noname 0.0159 25 C17 37.9506 -0.5402 3.8812 C.3 1 noname 0.0112 26 C18 39.9536 -1.8583 3.5492 C.3 1 noname 0.0112 27 N7 39.2556 -0.9242 4.4563 N.3 1 noname -0.3037 28 C19 40.0816 0.2768 4.6704 C.3 1 noname -0.0132 29 H1 31.7656 3.7225 1.1137 H 1 noname 0.1266 30 H2 30.1925 3.1354 1.0277 H 1 noname 0.1266 31 H3 34.7397 -1.0255 1.4868 H 1 noname 0.0296 32 H4 34.7647 -0.8105 -0.2802 H 1 noname 0.0296 33 H5 35.2627 0.5164 0.7867 H 1 noname 0.0296 34 H6 29.9804 -4.6917 0.1007 H 1 noname 0.0872 35 H7 34.3256 -5.7067 0.0278 H 1 noname 0.1373 36 H8 35.4975 -3.8435 2.3590 H 1 noname 0.0656 37 H9 36.0226 -4.3305 -1.7841 H 1 noname 0.0639 38 H10 38.2006 -3.2844 -1.6290 H 1 noname 0.0623 39 H11 39.0316 -2.5184 0.5080 H 1 noname 0.0639 40 H12 36.8735 -2.2623 4.6052 H 1 noname 0.0448 41 H13 36.1435 -1.4843 3.1902 H 1 noname 0.0448 42 H14 38.9585 -3.6314 4.2622 H 1 noname 0.0448 43 H15 39.6076 -3.7754 2.6212 H 1 noname 0.0448 44 H16 38.0945 -0.0212 2.9312 H 1 noname 0.0443 45 H17 37.4265 0.1227 4.5713 H 1 noname 0.0443 46 H18 40.1526 -1.3743 2.5902 H 1 noname 0.0443 47 H19 40.9006 -2.1643 3.9953 H 1 noname 0.0443 48 H20 41.0386 -0.0081 5.1084 H 1 noname 0.0394 49 H21 40.2596 0.7919 3.7244 H 1 noname 0.0394 50 H22 39.5725 0.9549 5.3565 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 29 1 9 5 30 1 10 6 8 2 11 6 9 1 12 7 10 1 13 8 11 1 14 9 12 1 15 9 13 2 16 10 31 1 17 10 32 1 18 10 33 1 19 11 14 2 20 11 15 1 21 13 14 1 22 13 34 1 23 15 16 1 24 15 35 1 25 16 17 2 26 16 18 1 27 17 19 1 28 17 36 1 29 18 20 2 30 18 37 1 31 19 21 1 32 19 22 2 33 20 22 1 34 20 38 1 35 21 23 1 36 21 24 1 37 22 39 1 38 23 25 1 39 23 40 1 40 23 41 1 41 24 26 1 42 24 42 1 43 24 43 1 44 25 27 1 45 25 44 1 46 25 45 1 47 26 27 1 48 26 46 1 49 26 47 1 50 27 28 1 51 28 48 1 52 28 49 1 53 28 50 1 @SUBSTRUCTURE 1 noname 1