@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439763 73 77 1 SMALL USER_CHARGES @ATOM 1 F1 22.1175 -12.2555 5.4536 F 1 noname -0.1536 2 C1 22.6524 -11.2775 6.1306 C.2 1 noname 0.0621 3 C2 23.2754 -10.1915 5.4746 C.2 1 noname 0.0523 4 C3 22.5864 -11.3084 7.5356 C.2 1 noname 0.0275 5 O1 23.3524 -10.0834 4.1127 O.3 1 noname -0.1901 6 C4 23.8103 -9.1425 6.2427 C.2 1 noname -0.0008 7 C5 23.1193 -10.2574 8.3056 C.2 1 noname -0.0130 8 C6 23.8593 -11.0674 3.3038 C.2 1 noname 0.0164 9 C7 23.7443 -9.1784 7.6447 C.2 1 noname -0.0266 10 N1 23.0293 -10.3674 9.6576 N.3 1 noname -0.1294 11 C8 23.1893 -11.3863 2.1019 C.2 1 noname 0.0038 12 C9 25.0512 -11.7433 3.6348 C.2 1 noname -0.0059 13 C10 22.8592 -9.3593 10.5526 C.2 1 noname 0.0849 14 C11 23.7332 -12.3982 1.2710 C.2 1 noname 0.0407 15 C12 21.9963 -10.7433 1.7090 C.2 1 noname 0.0234 16 C13 25.5462 -12.7342 2.7749 C.2 1 noname -0.0051 17 O2 22.7622 -8.1593 10.2106 O.2 1 noname -0.2617 18 N2 22.7632 -9.6303 11.8696 N.3 1 noname 0.0768 19 N3 24.8782 -13.0272 1.6340 N.2 1 noname -0.2634 20 C14 23.0902 -12.7542 0.0741 C.2 1 noname 0.0346 21 C15 21.3443 -11.1092 0.5181 C.2 1 noname 0.0426 22 N4 22.8331 -10.8092 12.3186 N.2 1 noname -0.2529 23 C16 21.8992 -12.1092 -0.3058 C.2 1 noname 0.0550 24 O3 20.2002 -10.4552 0.1781 O.3 1 noname -0.2657 25 C17 22.7281 -11.0782 13.5656 C.2 1 noname 0.0603 26 O4 21.2812 -12.4551 -1.4637 O.3 1 noname -0.2611 27 C18 18.9703 -11.1832 0.1272 C.3 1 noname 0.0424 28 C19 22.8050 -12.3651 14.0287 C.2 1 noname 0.0597 29 C20 21.8701 -12.0381 -2.6966 C.3 1 noname 0.0547 30 O5 22.7010 -12.7060 15.3367 O.3 1 noname -0.3570 31 C21 22.9930 -13.5210 13.2747 C.2 1 noname 0.0144 32 C22 21.0021 -12.5270 -3.8625 C.3 1 noname -0.0162 33 C23 22.8189 -14.0519 15.4267 C.2 1 noname 0.0403 34 C24 23.0009 -14.5859 14.1587 C.2 1 noname 0.0030 35 C25 19.5731 -11.9680 -3.7535 C.3 1 noname 0.0004 36 N5 18.7790 -12.2479 -4.9684 N.3 1 noname -0.3031 37 C26 18.4420 -13.6858 -5.0624 C.3 1 noname -0.0018 38 C27 17.5400 -11.4429 -4.9293 C.3 1 noname -0.0018 39 C28 17.6460 -13.9738 -6.3433 C.3 1 noname -0.0403 40 C29 16.7170 -11.6509 -6.2093 C.3 1 noname -0.0403 41 C30 16.3620 -13.1348 -6.3683 C.3 1 noname -0.0509 42 H1 22.1374 -12.0993 8.0006 H 1 noname 0.0671 43 H2 24.2573 -8.3515 5.7777 H 1 noname 0.0651 44 H3 24.1572 -8.4154 8.1817 H 1 noname 0.0640 45 H4 23.0402 -11.2643 10.0246 H 1 noname 0.1385 46 H5 25.5542 -11.5162 4.4929 H 1 noname 0.0666 47 H6 21.5893 -10.0102 2.2930 H 1 noname 0.0659 48 H7 26.4061 -13.2322 3.0069 H 1 noname 0.0840 49 H8 22.6331 -8.8923 12.4856 H 1 noname 0.1604 50 H9 23.4851 -13.4831 -0.5218 H 1 noname 0.0674 51 H10 22.5860 -10.3451 14.2187 H 1 noname 0.0881 52 H11 18.7512 -11.6171 1.1042 H 1 noname 0.0535 53 H12 19.0172 -11.9761 -0.6176 H 1 noname 0.0535 54 H13 18.1682 -10.4962 -0.1417 H 1 noname 0.0535 55 H14 21.9360 -10.9481 -2.7316 H 1 noname 0.0572 56 H15 22.8710 -12.4620 -2.8016 H 1 noname 0.0572 57 H16 23.1029 -13.5749 12.2618 H 1 noname 0.0651 58 H17 21.4470 -12.1950 -4.8005 H 1 noname 0.0303 59 H18 20.9780 -13.6160 -3.8425 H 1 noname 0.0303 60 H19 22.7789 -14.5898 16.2927 H 1 noname 0.0900 61 H20 23.1169 -15.5718 13.9238 H 1 noname 0.0644 62 H21 19.0800 -12.3959 -2.8785 H 1 noname 0.0431 63 H22 19.6480 -10.8880 -3.6164 H 1 noname 0.0431 64 H23 17.8550 -13.9938 -4.1953 H 1 noname 0.0430 65 H24 19.3539 -14.2818 -5.0983 H 1 noname 0.0430 66 H25 16.9370 -11.7209 -4.0623 H 1 noname 0.0430 67 H26 17.7940 -10.3849 -4.8563 H 1 noname 0.0430 68 H27 18.2579 -13.7258 -7.2112 H 1 noname 0.0279 69 H28 17.3869 -15.0327 -6.3802 H 1 noname 0.0279 70 H29 17.3010 -11.3228 -7.0702 H 1 noname 0.0279 71 H30 15.8020 -11.0619 -6.1532 H 1 noname 0.0279 72 H31 15.7099 -13.4427 -5.5492 H 1 noname 0.0267 73 H32 15.8430 -13.2867 -7.3152 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 42 1 8 5 8 1 9 6 9 2 10 6 43 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 44 1 16 10 13 1 17 10 45 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 46 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 47 1 28 16 19 2 29 16 48 1 30 18 22 1 31 18 49 1 32 20 23 1 33 20 50 1 34 21 24 1 35 21 23 2 36 22 25 2 37 23 26 1 38 24 27 1 39 25 28 1 40 25 51 1 41 26 29 1 42 27 52 1 43 27 53 1 44 27 54 1 45 28 30 1 46 28 31 2 47 29 32 1 48 29 55 1 49 29 56 1 50 30 33 1 51 31 34 1 52 31 57 1 53 32 35 1 54 32 58 1 55 32 59 1 56 33 34 2 57 33 60 1 58 34 61 1 59 35 36 1 60 35 62 1 61 35 63 1 62 36 37 1 63 36 38 1 64 37 39 1 65 37 64 1 66 37 65 1 67 38 40 1 68 38 66 1 69 38 67 1 70 39 41 1 71 39 68 1 72 39 69 1 73 40 41 1 74 40 70 1 75 40 71 1 76 41 72 1 77 41 73 1 @SUBSTRUCTURE 1 noname 1