@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446624 81 86 1 SMALL USER_CHARGES @ATOM 1 F1 11.0253 -6.7816 5.8991 F 1 noname -0.1530 2 C1 11.4113 -6.3716 4.7222 C.2 1 noname 0.0669 3 C2 10.7513 -6.8155 3.5593 C.2 1 noname 0.0544 4 C3 12.4992 -5.4856 4.6222 C.2 1 noname 0.0409 5 O1 9.6853 -7.6644 3.6563 O.3 1 noname -0.1899 6 C4 11.1762 -6.3455 2.3014 C.2 1 noname 0.0039 7 C5 12.9341 -5.0255 3.3603 C.2 1 noname 0.0057 8 C6 9.7742 -8.9353 3.1644 C.2 1 noname 0.0164 9 C7 12.2571 -5.4545 2.2044 C.2 1 noname -0.0130 10 N1 13.9360 -4.1775 3.1954 N.2 1 noname -0.2315 11 C8 8.9972 -9.3332 2.0545 C.2 1 noname 0.0038 12 C9 10.6281 -9.8642 3.7894 C.2 1 noname -0.0059 13 C10 15.0319 -4.0655 3.9104 C.2 1 noname 0.0597 14 C11 9.1162 -10.6691 1.5926 C.2 1 noname 0.0407 15 C12 8.1232 -8.4482 1.3886 C.2 1 noname 0.0234 16 C13 10.7031 -11.1731 3.2945 C.2 1 noname -0.0051 17 C14 16.0248 -3.0985 3.6284 C.2 1 noname 0.0907 18 N2 9.9531 -11.5300 2.2226 N.2 1 noname -0.2634 19 C15 8.3692 -11.1010 0.4857 C.2 1 noname 0.0346 20 C16 7.3782 -8.8772 0.2687 C.2 1 noname 0.0426 21 C17 17.2147 -3.0624 4.3764 C.2 1 noname 0.0462 22 C18 15.9008 -2.1295 2.5975 C.2 1 noname 0.0881 23 C19 7.5042 -10.2080 -0.1711 C.2 1 noname 0.0550 24 O2 6.5252 -8.0642 -0.4261 O.3 1 noname -0.2657 25 O3 17.3906 -3.9743 5.3704 O.3 1 noname -0.2626 26 N3 18.2006 -2.1335 4.1115 N.3 1 noname -0.0957 27 O4 14.8948 -2.0494 1.8606 O.2 1 noname -0.2815 28 N4 16.8857 -1.2305 2.3716 N.3 1 noname 0.0972 29 O5 6.7982 -10.6340 -1.2480 O.3 1 noname -0.2611 30 C20 6.3752 -6.6722 -0.1371 C.3 1 noname 0.0424 31 C21 18.0216 -1.2165 3.1026 C.2 1 noname 0.0966 32 C22 19.3525 -2.1264 4.8415 C.2 1 noname -0.0152 33 C23 5.5362 -11.2599 -1.0110 C.3 1 noname 0.0547 34 O6 18.8745 -0.3465 2.8146 O.2 1 noname -0.2614 35 C24 20.5224 -2.7214 4.3275 C.2 1 noname -0.0250 36 C25 19.3804 -1.5404 6.1244 C.2 1 noname -0.0250 37 C26 4.8542 -11.5318 -2.3579 C.3 1 noname -0.0162 38 C27 21.7053 -2.7303 5.0845 C.2 1 noname -0.0512 39 C28 20.5633 -1.5524 6.8824 C.2 1 noname -0.0512 40 C29 4.5752 -10.2198 -3.1108 C.3 1 noname 0.0004 41 C30 21.7252 -2.1473 6.3625 C.2 1 noname -0.0534 42 N5 3.7202 -9.2978 -2.3298 N.3 1 noname -0.3031 43 C31 3.8131 -7.9408 -2.9077 C.3 1 noname -0.0018 44 C32 2.3132 -9.7548 -2.3268 C.3 1 noname -0.0018 45 C33 2.9871 -6.9418 -2.0837 C.3 1 noname -0.0403 46 C34 1.4392 -8.8138 -1.4858 C.3 1 noname -0.0403 47 C35 1.5201 -7.3858 -2.0387 C.3 1 noname -0.0509 48 H1 12.9671 -5.1685 5.4712 H 1 noname 0.0677 49 H2 10.6942 -6.6494 1.4544 H 1 noname 0.0652 50 H3 12.5520 -5.1215 1.2855 H 1 noname 0.0646 51 H4 11.1861 -9.5892 4.5984 H 1 noname 0.0666 52 H5 15.1829 -4.7144 4.6864 H 1 noname 0.0849 53 H6 8.0332 -7.4863 1.7156 H 1 noname 0.0659 54 H7 11.3180 -11.8560 3.7385 H 1 noname 0.0840 55 H8 8.4551 -12.0619 0.1528 H 1 noname 0.0674 56 H9 18.2476 -3.9153 5.8424 H 1 noname 0.2193 57 H10 16.7746 -0.5785 1.6637 H 1 noname 0.1418 58 H11 7.3331 -6.1592 -0.2381 H 1 noname 0.0535 59 H12 5.9902 -6.5331 0.8748 H 1 noname 0.0535 60 H13 5.6702 -6.2382 -0.8450 H 1 noname 0.0535 61 H14 4.8952 -10.6118 -0.4090 H 1 noname 0.0572 62 H15 5.6812 -12.2058 -0.4880 H 1 noname 0.0572 63 H16 20.5123 -3.1473 3.4006 H 1 noname 0.0639 64 H17 18.5394 -1.1074 6.5064 H 1 noname 0.0639 65 H18 3.9252 -12.0737 -2.1888 H 1 noname 0.0303 66 H19 5.5131 -12.1537 -2.9648 H 1 noname 0.0303 67 H20 22.5492 -3.1612 4.7066 H 1 noname 0.0623 68 H21 20.5783 -1.1294 7.8114 H 1 noname 0.0623 69 H22 4.1051 -10.4478 -4.0687 H 1 noname 0.0431 70 H23 5.5371 -9.7448 -3.3058 H 1 noname 0.0431 71 H24 22.5842 -2.1553 6.9135 H 1 noname 0.0622 72 H25 3.4531 -7.9448 -3.9386 H 1 noname 0.0430 73 H26 4.8530 -7.6128 -2.8977 H 1 noname 0.0430 74 H27 1.9262 -9.7897 -3.3467 H 1 noname 0.0430 75 H28 2.2442 -10.7507 -1.8907 H 1 noname 0.0430 76 H29 3.3840 -6.8968 -1.0687 H 1 noname 0.0279 77 H30 3.0541 -5.9529 -2.5387 H 1 noname 0.0279 78 H31 1.7891 -8.8237 -0.4528 H 1 noname 0.0279 79 H32 0.4042 -9.1547 -1.5157 H 1 noname 0.0279 80 H33 1.1001 -7.3597 -3.0456 H 1 noname 0.0267 81 H34 0.9531 -6.7107 -1.3967 H 1 noname 0.0267 @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 48 1 8 5 8 1 9 6 9 2 10 6 49 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 50 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 51 1 21 13 17 1 22 13 52 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 53 1 27 16 18 2 28 16 54 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 55 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 56 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 57 1 46 29 33 1 47 30 58 1 48 30 59 1 49 30 60 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 61 1 55 33 62 1 56 35 38 1 57 35 63 1 58 36 39 2 59 36 64 1 60 37 40 1 61 37 65 1 62 37 66 1 63 38 41 2 64 38 67 1 65 39 41 1 66 39 68 1 67 40 42 1 68 40 69 1 69 40 70 1 70 41 71 1 71 42 43 1 72 42 44 1 73 43 45 1 74 43 72 1 75 43 73 1 76 44 46 1 77 44 74 1 78 44 75 1 79 45 47 1 80 45 76 1 81 45 77 1 82 46 47 1 83 46 78 1 84 46 79 1 85 47 80 1 86 47 81 1 @SUBSTRUCTURE 1 noname 1