@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446616 84 89 1 SMALL USER_CHARGES @ATOM 1 F1 11.5808 -4.4092 5.9998 F 1 noname -0.1530 2 C1 11.8028 -3.8391 4.8478 C.2 1 noname 0.0669 3 C2 10.9987 -4.1461 3.7318 C.2 1 noname 0.0544 4 C3 12.8637 -2.9230 4.7228 C.2 1 noname 0.0409 5 O1 9.9746 -5.0441 3.8429 O.3 1 noname -0.1899 6 C4 11.2407 -3.4960 2.5068 C.2 1 noname 0.0039 7 C5 13.1277 -2.2930 3.4858 C.2 1 noname 0.0057 8 C6 10.0916 -6.2740 3.2579 C.2 1 noname 0.0164 9 C7 12.2947 -2.5749 2.3878 C.2 1 noname -0.0130 10 N1 14.1157 -1.4329 3.2879 N.2 1 noname -0.2315 11 C8 9.3085 -6.6130 2.1319 C.2 1 noname 0.0038 12 C9 10.9796 -7.2220 3.8020 C.2 1 noname -0.0059 13 C10 15.2717 -1.3548 3.9079 C.2 1 noname 0.0597 14 C11 9.4585 -7.9070 1.5709 C.2 1 noname 0.0407 15 C12 8.3964 -5.7119 1.5439 C.2 1 noname 0.0234 16 C13 11.0845 -8.4890 3.2080 C.2 1 noname -0.0051 17 C14 16.2507 -0.3867 3.5800 C.2 1 noname 0.0907 18 N2 10.3305 -8.7860 2.1230 N.2 1 noname -0.2634 19 C15 8.7154 -8.2779 0.4379 C.2 1 noname 0.0346 20 C16 7.6454 -6.0858 0.4149 C.2 1 noname 0.0426 21 C17 17.4917 -0.3767 4.2420 C.2 1 noname 0.0462 22 C18 16.0626 0.6082 2.5840 C.2 1 noname 0.0881 23 C19 7.8243 -7.3668 -0.1540 C.2 1 noname 0.0550 24 O2 6.7823 -5.1668 -0.0999 O.3 1 noname -0.2657 25 O3 17.7306 -1.3137 5.1991 O.3 1 noname -0.2626 26 N3 18.4647 0.5533 3.9321 N.3 1 noname -0.0957 27 O4 15.0075 0.7103 1.9210 O.2 1 noname -0.2815 28 N4 17.0376 1.5063 2.3090 N.3 1 noname 0.0972 29 O5 7.1563 -7.7638 -1.2700 O.3 1 noname -0.2611 30 C20 5.3912 -5.4827 -0.2079 C.3 1 noname 0.0424 31 C21 18.2226 1.4954 2.9601 C.2 1 noname 0.0966 32 C22 19.6656 0.5303 4.5791 C.2 1 noname -0.0152 33 C23 7.4052 -7.0757 -2.4990 C.3 1 noname 0.0547 34 O6 19.0626 2.3655 2.6341 O.2 1 noname -0.2614 35 C24 20.7756 -0.1055 3.9882 C.2 1 noname -0.0250 36 C25 19.8046 1.1174 5.8542 C.2 1 noname -0.0250 37 C26 6.4021 -7.5677 -3.5509 C.3 1 noname -0.0162 38 C27 22.0086 -0.1555 4.6622 C.2 1 noname -0.0512 39 C28 21.0376 1.0674 6.5283 C.2 1 noname -0.0512 40 C29 6.5261 -6.7726 -4.8630 C.3 1 noname 0.0004 41 C30 22.1386 0.4315 5.9323 C.2 1 noname -0.0534 42 N5 6.5301 -5.3095 -4.6439 N.3 1 noname -0.3031 43 C31 6.8600 -4.6184 -5.9069 C.3 1 noname -0.0015 44 C32 5.2290 -4.8254 -4.1338 C.3 1 noname -0.0015 45 C33 6.9960 -3.1073 -5.6679 C.3 1 noname -0.0378 46 C34 5.3149 -3.3253 -3.8178 C.3 1 noname -0.0378 47 C35 5.6929 -2.5382 -5.0838 C.3 1 noname -0.0418 48 C36 5.8619 -1.0472 -4.7568 C.3 1 noname -0.0624 49 H1 13.4427 -2.7150 5.5369 H 1 noname 0.0677 50 H2 10.6516 -3.6969 1.6988 H 1 noname 0.0652 51 H3 12.4586 -2.1168 1.4909 H 1 noname 0.0646 52 H4 11.5415 -6.9920 4.6220 H 1 noname 0.0666 53 H5 15.4846 -2.0368 4.6400 H 1 noname 0.0849 54 H6 8.2754 -4.7758 1.9340 H 1 noname 0.0659 55 H7 11.7255 -9.1830 3.5920 H 1 noname 0.0840 56 H8 8.8364 -9.2059 0.0309 H 1 noname 0.0674 57 H9 18.6196 -1.2666 5.6102 H 1 noname 0.2193 58 H10 16.8816 2.1754 1.6260 H 1 noname 0.1418 59 H11 4.9861 -5.7237 0.7761 H 1 noname 0.0535 60 H12 5.2301 -6.3247 -0.8799 H 1 noname 0.0535 61 H13 4.8651 -4.6157 -0.6039 H 1 noname 0.0535 62 H14 8.4212 -7.2787 -2.8409 H 1 noname 0.0572 63 H15 7.2812 -6.0006 -2.3659 H 1 noname 0.0572 64 H16 20.6866 -0.5355 3.0672 H 1 noname 0.0639 65 H17 19.0075 1.5784 6.2953 H 1 noname 0.0639 66 H18 5.3911 -7.4676 -3.1569 H 1 noname 0.0303 67 H19 6.5891 -8.6226 -3.7559 H 1 noname 0.0303 68 H20 22.8076 -0.6175 4.2283 H 1 noname 0.0623 69 H21 21.1325 1.4925 7.4514 H 1 noname 0.0623 70 H22 5.7050 -7.0496 -5.5260 H 1 noname 0.0431 71 H23 7.4661 -7.0626 -5.3359 H 1 noname 0.0431 72 H24 23.0336 0.3955 6.4214 H 1 noname 0.0622 73 H25 6.0820 -4.8024 -6.6509 H 1 noname 0.0430 74 H26 7.8110 -4.9914 -6.2899 H 1 noname 0.0430 75 H27 4.4449 -5.0014 -4.8718 H 1 noname 0.0430 76 H28 4.9699 -5.3444 -3.2118 H 1 noname 0.0430 77 H29 7.8169 -2.9303 -4.9708 H 1 noname 0.0282 78 H30 7.2169 -2.6112 -6.6139 H 1 noname 0.0282 79 H31 4.3498 -2.9783 -3.4467 H 1 noname 0.0282 80 H32 6.0709 -3.1673 -3.0467 H 1 noname 0.0282 81 H33 4.8958 -2.6482 -5.8198 H 1 noname 0.0301 82 H34 4.9278 -0.6511 -4.3557 H 1 noname 0.0233 83 H35 6.6538 -0.9141 -4.0187 H 1 noname 0.0233 84 H36 6.1208 -0.5001 -5.6638 H 1 noname 0.0233 @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 49 1 8 5 8 1 9 6 9 2 10 6 50 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 51 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 52 1 21 13 17 1 22 13 53 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 54 1 27 16 18 2 28 16 55 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 56 1 33 20 24 1 34 20 23 2 35 21 25 1 36 21 26 1 37 22 27 2 38 22 28 1 39 23 29 1 40 24 30 1 41 25 57 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 58 1 46 29 33 1 47 30 59 1 48 30 60 1 49 30 61 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 62 1 55 33 63 1 56 35 38 1 57 35 64 1 58 36 39 2 59 36 65 1 60 37 40 1 61 37 66 1 62 37 67 1 63 38 41 2 64 38 68 1 65 39 41 1 66 39 69 1 67 40 42 1 68 40 70 1 69 40 71 1 70 41 72 1 71 42 43 1 72 42 44 1 73 43 45 1 74 43 73 1 75 43 74 1 76 44 46 1 77 44 75 1 78 44 76 1 79 45 47 1 80 45 77 1 81 45 78 1 82 46 47 1 83 46 79 1 84 46 80 1 85 47 48 1 86 47 81 1 87 48 82 1 88 48 83 1 89 48 84 1 @SUBSTRUCTURE 1 noname 1