@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442807 59 61 1 SMALL USER_CHARGES @ATOM 1 F1 6.8643 -2.5483 2.1086 F 1 noname -0.1507 2 C1 7.6722 -2.4592 1.0947 C.2 1 noname 0.0766 3 C2 8.1052 -3.5581 0.3058 C.2 1 noname 0.0471 4 C3 8.1292 -1.1662 0.7817 C.2 1 noname 0.0549 5 N1 7.7892 -4.8870 0.4208 N.3 1 noname -0.1249 6 C4 8.9821 -3.2991 -0.7681 C.2 1 noname 0.0118 7 N2 8.9721 -0.9732 -0.2601 N.2 1 noname -0.2431 8 C5 6.9962 -5.5720 1.2938 C.2 1 noname 0.0868 9 C6 9.4071 -1.9901 -1.0380 C.2 1 noname -0.0013 10 O1 6.3921 -5.0049 2.2308 O.2 1 noname -0.2773 11 C7 6.8401 -6.9779 1.1558 C.2 1 noname -0.0051 12 C8 6.2761 -7.7448 2.1999 C.2 1 noname 0.0035 13 C9 7.2221 -7.6498 -0.0250 C.2 1 noname -0.0089 14 C10 6.0861 -9.1417 2.0879 C.2 1 noname -0.0156 15 C11 7.0561 -9.0367 -0.1479 C.2 1 noname -0.0322 16 C12 5.4490 -9.8166 3.1610 C.2 1 noname -0.0212 17 C13 6.4980 -9.7977 0.8980 C.2 1 noname -0.0128 18 C14 4.2350 -10.5085 2.9540 C.2 1 noname 0.0088 19 C15 5.9890 -9.7726 4.4650 C.2 1 noname -0.0206 20 C16 6.4060 -11.2596 0.6911 C.3 1 noname 0.0185 21 C17 3.5630 -11.1545 4.0160 C.2 1 noname 0.0015 22 C18 5.3340 -10.4095 5.5310 C.2 1 noname -0.0380 23 N3 5.3730 -11.5645 -0.3008 N.3 1 noname -0.3264 24 C19 2.3700 -11.8194 3.8021 C.2 1 noname 0.0884 25 C20 4.1289 -11.0944 5.3070 C.2 1 noname -0.0037 26 O2 2.0760 -12.2183 2.6822 O.2 1 noname -0.2582 27 O3 1.5220 -12.0103 4.8161 O.3 1 noname -0.2059 28 C21 0.2560 -12.6283 4.5791 C.3 1 noname 0.0802 29 C22 -0.5460 -12.6642 5.8831 C.3 1 noname 0.0711 30 O4 -1.8190 -13.2552 5.6322 O.3 1 noname -0.3762 31 C23 -2.7040 -13.4511 6.7332 C.3 1 noname 0.0521 32 C24 -3.1990 -12.1072 7.2902 C.3 1 noname -0.0390 33 C25 -3.8960 -14.2831 6.2442 C.3 1 noname -0.0390 34 H1 7.8281 -0.3642 1.3377 H 1 noname 0.0871 35 H2 8.2111 -5.4490 -0.2461 H 1 noname 0.1375 36 H3 9.3141 -4.0620 -1.3590 H 1 noname 0.0656 37 H4 10.0420 -1.8050 -1.8159 H 1 noname 0.0839 38 H5 5.9821 -7.2698 3.0569 H 1 noname 0.0637 39 H6 7.6220 -7.1358 -0.8109 H 1 noname 0.0630 40 H7 7.3490 -9.4997 -1.0099 H 1 noname 0.0626 41 H8 3.8260 -10.5325 2.0181 H 1 noname 0.0637 42 H9 6.8639 -9.2776 4.6460 H 1 noname 0.0629 43 H10 7.3649 -11.6355 0.3301 H 1 noname 0.0476 44 H11 6.1719 -11.7915 1.6121 H 1 noname 0.0476 45 H12 5.7319 -10.3715 6.4700 H 1 noname 0.0623 46 H13 4.4800 -11.2765 0.1042 H 1 noname 0.1187 47 H14 5.3409 -12.5825 -0.3907 H 1 noname 0.1187 48 H15 3.6639 -11.5523 6.0930 H 1 noname 0.0631 49 H16 -0.3030 -12.0572 3.8352 H 1 noname 0.0597 50 H17 0.4019 -13.6472 4.2172 H 1 noname 0.0597 51 H18 -0.0050 -13.2522 6.6261 H 1 noname 0.0591 52 H19 -0.6710 -11.6442 6.2482 H 1 noname 0.0591 53 H20 -2.1930 -14.0031 7.5242 H 1 noname 0.0597 54 H21 -3.9500 -12.2821 8.0603 H 1 noname 0.0256 55 H22 -2.3660 -11.5591 7.7292 H 1 noname 0.0256 56 H23 -3.6370 -11.5141 6.4863 H 1 noname 0.0256 57 H24 -4.5860 -14.4620 7.0703 H 1 noname 0.0256 58 H25 -4.4140 -13.7490 5.4473 H 1 noname 0.0256 59 H26 -3.5371 -15.2390 5.8623 H 1 noname 0.0256 @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 34 1 8 5 8 1 9 5 35 1 10 6 9 2 11 6 36 1 12 7 9 1 13 8 10 2 14 8 11 1 15 9 37 1 16 11 12 2 17 11 13 1 18 12 14 1 19 12 38 1 20 13 15 2 21 13 39 1 22 14 16 1 23 14 17 2 24 15 17 1 25 15 40 1 26 16 18 2 27 16 19 1 28 17 20 1 29 18 21 1 30 18 41 1 31 19 22 2 32 19 42 1 33 20 23 1 34 20 43 1 35 20 44 1 36 21 24 1 37 21 25 2 38 22 25 1 39 22 45 1 40 23 46 1 41 23 47 1 42 24 26 2 43 24 27 1 44 25 48 1 45 27 28 1 46 28 29 1 47 28 49 1 48 28 50 1 49 29 30 1 50 29 51 1 51 29 52 1 52 30 31 1 53 31 32 1 54 31 33 1 55 31 53 1 56 32 54 1 57 32 55 1 58 32 56 1 59 33 57 1 60 33 58 1 61 33 59 1 @SUBSTRUCTURE 1 noname 1