@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447278 59 62 1 SMALL USER_CHARGES @ATOM 1 S1 2.5271 -6.1449 -1.1727 S 1 noname -0.1131 2 O1 2.2001 -4.6939 -0.6097 O.2 1 noname -0.1964 3 O2 1.8471 -6.7198 -2.4906 O.2 1 noname -0.1964 4 N1 4.1980 -6.2279 -1.4077 N.3 1 noname 0.0113 5 C1 2.1911 -7.3068 0.0712 C.2 1 noname 0.0140 6 C2 5.0829 -5.4018 -0.6596 C.3 1 noname 0.0438 7 C3 4.7649 -7.1298 -2.3476 C.3 1 noname 0.0298 8 C4 1.7550 -6.8968 1.3421 C.2 1 noname 0.0643 9 C5 2.3530 -8.6817 -0.1707 C.2 1 noname 0.0286 10 C6 6.1828 -6.2427 0.0303 C.3 1 noname 0.0898 11 C7 5.8118 -8.0087 -1.6466 C.3 1 noname 0.0186 12 N2 1.5000 -7.8227 2.3002 N.2 1 noname -0.2459 13 C8 2.0840 -9.6186 0.8413 C.2 1 noname -0.0120 14 N3 6.7227 -7.1706 -0.9235 N.3 1 noname -0.1236 15 C9 5.7078 -6.8977 1.1383 C.1 1 noname -0.0875 16 C10 1.6490 -9.1545 2.0922 C.2 1 noname 0.0503 17 C11 8.0537 -7.1856 -1.2055 C.2 1 noname -0.0319 18 C12 5.3028 -7.4686 2.1063 C.1 1 noname -0.0925 19 N4 1.3849 -10.0075 3.0892 N.3 1 noname -0.1150 20 C13 8.9865 -7.5455 -0.2175 C.2 1 noname -0.0607 21 C14 8.5156 -6.8325 -2.4864 C.2 1 noname -0.0607 22 C15 4.8417 -8.1205 3.2113 C.3 1 noname 0.0204 23 C16 10.3604 -7.5544 -0.5084 C.2 1 noname -0.0459 24 C17 9.8905 -6.8415 -2.7723 C.2 1 noname -0.0459 25 C18 5.4216 -7.8295 4.5983 C.3 1 noname -0.0382 26 C19 3.9957 -7.3905 4.2593 C.3 1 noname -0.0382 27 C20 10.8414 -7.2024 -1.7913 C.2 1 noname -0.0635 28 C21 12.3122 -7.2093 -2.1043 C.3 1 noname 0.2819 29 O3 13.0472 -7.6153 -0.9412 O.3 1 noname -0.3695 30 C22 12.6682 -8.2552 -3.2092 C.3 1 noname 0.4302 31 C23 12.8392 -5.7794 -2.4522 C.3 1 noname 0.4302 32 F1 14.0281 -8.3952 -3.3441 F 1 noname -0.1670 33 F2 12.1861 -9.5022 -2.8831 F 1 noname -0.1670 34 F3 12.1772 -7.9362 -4.4520 F 1 noname -0.1670 35 F4 14.2101 -5.7613 -2.5421 F 1 noname -0.1670 36 F5 12.3562 -5.2863 -3.6401 F 1 noname -0.1670 37 F6 12.5091 -4.8783 -1.4672 F 1 noname -0.1670 38 H1 4.5329 -4.8148 0.0783 H 1 noname 0.0472 39 H2 5.5658 -4.7108 -1.3516 H 1 noname 0.0472 40 H3 3.9969 -7.7657 -2.7865 H 1 noname 0.0458 41 H4 5.2478 -6.5598 -3.1415 H 1 noname 0.0458 42 H5 1.6310 -5.9057 1.5482 H 1 noname 0.0857 43 H6 2.6690 -9.0016 -1.0855 H 1 noname 0.0641 44 H7 6.9527 -5.5497 0.3783 H 1 noname 0.0625 45 H8 6.3208 -8.6196 -2.3955 H 1 noname 0.0449 46 H9 5.3058 -8.6767 -0.9486 H 1 noname 0.0449 47 H10 2.2039 -10.6165 0.6654 H 1 noname 0.0656 48 H11 1.4888 -10.9624 2.9563 H 1 noname 0.1257 49 H12 1.0868 -9.6664 3.9473 H 1 noname 0.1257 50 H13 8.6665 -7.8034 0.7164 H 1 noname 0.0639 51 H14 7.8495 -6.5645 -3.2123 H 1 noname 0.0639 52 H15 4.5907 -9.1454 2.9374 H 1 noname 0.0438 53 H16 11.0114 -7.8214 0.2285 H 1 noname 0.0627 54 H17 10.1914 -6.5794 -3.7092 H 1 noname 0.0627 55 H18 5.5826 -8.6454 5.3023 H 1 noname 0.0279 56 H19 6.1995 -7.0775 4.7374 H 1 noname 0.0279 57 H20 3.1467 -7.8984 4.7143 H 1 noname 0.0279 58 H21 3.7617 -6.3315 4.1493 H 1 noname 0.0279 59 H22 14.0181 -7.6412 -1.0752 H 1 noname 0.2120 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 38 1 11 6 39 1 12 7 11 1 13 7 40 1 14 7 41 1 15 8 12 1 16 8 42 1 17 9 13 2 18 9 43 1 19 10 14 1 20 10 15 1 21 10 44 1 22 11 14 1 23 11 45 1 24 11 46 1 25 12 16 2 26 13 16 1 27 13 47 1 28 14 17 1 29 15 18 3 30 16 19 1 31 17 20 2 32 17 21 1 33 18 22 1 34 19 48 1 35 19 49 1 36 20 23 1 37 20 50 1 38 21 24 2 39 21 51 1 40 22 25 1 41 22 26 1 42 22 52 1 43 23 27 2 44 23 53 1 45 24 27 1 46 24 54 1 47 25 26 1 48 25 55 1 49 25 56 1 50 26 57 1 51 26 58 1 52 27 28 1 53 28 29 1 54 28 30 1 55 28 31 1 56 29 59 1 57 30 32 1 58 30 33 1 59 30 34 1 60 31 35 1 61 31 36 1 62 31 37 1 @SUBSTRUCTURE 1 noname 1