@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444211 63 68 1 SMALL USER_CHARGES @ATOM 1 F1 25.0500 -12.8205 -0.6947 F 1 noname -0.1533 2 C1 24.4799 -11.7444 -1.1606 C.2 1 noname 0.0646 3 C2 23.2039 -11.3554 -0.7066 C.2 1 noname 0.0522 4 C3 25.1579 -10.9714 -2.1216 C.2 1 noname 0.0266 5 O1 22.5849 -12.0993 0.2593 O.3 1 noname -0.1624 6 C4 22.6259 -10.1744 -1.2156 C.2 1 noname 0.0014 7 C5 24.5738 -9.8014 -2.6425 C.2 1 noname -0.0116 8 C6 21.2888 -12.5153 0.1613 C.2 1 noname 0.0829 9 C7 23.3048 -9.4034 -2.1735 C.2 1 noname -0.0277 10 N1 25.3058 -9.0724 -3.5285 N.3 1 noname -0.1345 11 N2 20.6118 -12.5442 -1.0195 N.2 1 noname -0.2374 12 C8 20.6288 -12.9602 1.3233 C.2 1 noname 0.0639 13 C9 24.8537 -8.3934 -4.6234 C.2 1 noname 0.1232 14 N3 19.3778 -12.9702 -1.0764 N.3 1 noname -0.0580 15 C10 19.3008 -13.4122 1.2494 C.2 1 noname 0.0354 16 O2 23.6327 -8.4823 -4.8904 O.2 1 noname -0.2699 17 C11 25.7207 -7.6143 -5.4593 C.2 1 noname 0.1127 18 C12 18.6868 -13.4061 -0.0084 C.2 1 noname 0.0129 19 C13 18.5748 -13.0721 -2.1394 C.2 1 noname -0.0470 20 C14 27.1257 -7.5013 -5.1693 C.2 1 noname 0.1310 21 C15 25.2467 -6.9103 -6.5923 C.2 1 noname 0.0219 22 N4 17.4497 -13.7911 -0.3594 N.2 1 noname -0.1942 23 C16 17.3647 -13.5921 -1.6893 C.2 1 noname 0.0568 24 O3 27.6216 -8.0923 -4.1813 O.2 1 noname -0.2664 25 N5 27.9656 -6.7373 -5.9602 N.3 1 noname -0.1224 26 C17 26.1326 -6.1463 -7.3862 C.2 1 noname -0.0216 27 C18 23.8287 -6.9063 -7.0182 C.3 1 noname -0.0388 28 N6 16.3097 -13.8490 -2.4943 N.3 1 noname -0.1063 29 C19 29.2925 -6.5983 -5.6672 C.2 1 noname -0.0181 30 C20 27.4846 -6.0703 -7.0532 C.2 1 noname -0.0149 31 C21 15.1237 -14.3630 -2.0942 C.2 1 noname 0.1374 32 C22 29.6985 -5.7462 -4.6192 C.2 1 noname -0.0309 33 C23 30.2725 -7.2872 -6.4131 C.2 1 noname -0.0309 34 O4 14.8666 -14.6409 -0.9002 O.2 1 noname -0.2736 35 C24 14.0956 -14.6069 -3.1062 C.3 1 noname 0.0331 36 C25 31.0624 -5.5792 -4.3251 C.2 1 noname -0.0528 37 C26 31.6364 -7.1182 -6.1211 C.2 1 noname -0.0528 38 C27 14.3306 -15.6648 -4.1911 C.3 1 noname -0.0414 39 C28 13.2586 -15.8898 -3.1251 C.3 1 noname -0.0414 40 C29 32.0314 -6.2621 -5.0790 C.2 1 noname -0.0586 41 H1 26.0848 -11.2594 -2.4395 H 1 noname 0.0671 42 H2 21.7128 -9.8684 -0.8785 H 1 noname 0.0651 43 H3 22.8748 -8.5434 -2.5154 H 1 noname 0.0640 44 H4 26.2597 -9.0633 -3.3695 H 1 noname 0.1374 45 H5 21.1168 -12.9542 2.2194 H 1 noname 0.0669 46 H6 18.8038 -13.7371 2.0784 H 1 noname 0.0661 47 H7 18.8077 -12.8241 -3.1013 H 1 noname 0.0848 48 H8 25.7906 -5.6383 -8.2022 H 1 noname 0.0636 49 H9 23.6696 -6.2923 -7.9072 H 1 noname 0.0280 50 H10 23.5116 -7.9232 -7.2512 H 1 noname 0.0280 51 H11 23.2056 -6.5043 -6.2182 H 1 noname 0.0280 52 H12 16.4117 -13.6540 -3.4382 H 1 noname 0.1386 53 H13 28.1005 -5.5012 -7.6391 H 1 noname 0.0760 54 H14 28.9995 -5.2442 -4.0701 H 1 noname 0.0639 55 H15 29.9924 -7.9081 -7.1731 H 1 noname 0.0639 56 H16 13.6576 -13.6529 -3.4011 H 1 noname 0.0397 57 H17 31.3474 -4.9591 -3.5671 H 1 noname 0.0623 58 H18 32.3403 -7.6131 -6.6680 H 1 noname 0.0623 59 H19 15.2255 -16.2888 -4.1871 H 1 noname 0.0274 60 H20 14.0375 -15.4668 -5.2220 H 1 noname 0.0274 61 H21 13.4026 -16.6548 -2.3611 H 1 noname 0.0274 62 H22 12.2026 -15.8438 -3.3941 H 1 noname 0.0274 63 H23 33.0223 -6.1341 -4.8700 H 1 noname 0.0622 @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 41 1 8 5 8 1 9 6 9 2 10 6 42 1 11 7 10 1 12 7 9 1 13 8 11 2 14 8 12 1 15 9 43 1 16 10 13 1 17 10 44 1 18 11 14 1 19 12 15 2 20 12 45 1 21 13 16 2 22 13 17 1 23 14 18 1 24 14 19 1 25 15 18 1 26 15 46 1 27 17 20 1 28 17 21 2 29 18 22 2 30 19 23 2 31 19 47 1 32 20 24 2 33 20 25 1 34 21 26 1 35 21 27 1 36 22 23 1 37 23 28 1 38 25 29 1 39 25 30 1 40 26 30 2 41 26 48 1 42 27 49 1 43 27 50 1 44 27 51 1 45 28 31 1 46 28 52 1 47 29 32 2 48 29 33 1 49 30 53 1 50 31 34 2 51 31 35 1 52 32 36 1 53 32 54 1 54 33 37 2 55 33 55 1 56 35 38 1 57 35 39 1 58 35 56 1 59 36 40 2 60 36 57 1 61 37 40 1 62 37 58 1 63 38 39 1 64 38 59 1 65 38 60 1 66 39 61 1 67 39 62 1 68 40 63 1 @SUBSTRUCTURE 1 noname 1