@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443952 59 63 1 SMALL USER_CHARGES @ATOM 1 S1 20.3734 -6.7000 -1.2483 S 1 noname -0.0613 2 O1 21.4272 -7.8888 -1.2333 O.2 1 noname -0.1932 3 O2 20.6033 -5.2810 -0.5673 O.2 1 noname -0.1932 4 N1 18.8714 -7.3069 -0.7813 N.3 1 noname 0.0110 5 C1 20.1193 -6.3199 -2.9881 C.3 1 noname 0.0604 6 C2 17.8544 -6.4349 -0.3103 C.3 1 noname 0.0294 7 C3 18.5584 -8.6837 -0.9512 C.3 1 noname 0.0294 8 C4 16.6095 -6.5739 -1.2021 C.3 1 noname 0.0173 9 C5 17.3174 -8.8077 -1.8491 C.3 1 noname 0.0173 10 N2 16.2855 -7.9597 -1.3381 N.3 1 noname -0.1357 11 C6 15.0755 -8.4496 -0.9570 C.2 1 noname -0.0434 12 C7 14.9845 -9.5185 -0.0470 C.2 1 noname -0.0377 13 C8 13.8915 -7.8836 -1.4719 C.2 1 noname -0.0764 14 C9 13.7275 -10.0244 0.3579 C.2 1 noname -0.0008 15 C10 12.6415 -8.3795 -1.0779 C.2 1 noname -0.0475 16 O3 13.5895 -11.0643 1.2349 O.3 1 noname -0.2731 17 C11 12.5505 -9.4384 -0.1499 C.2 1 noname -0.0331 18 C12 14.6853 -11.6122 1.9709 C.3 1 noname 0.0424 19 N3 11.3485 -9.9313 0.2490 N.3 1 noname 0.0341 20 C13 10.3065 -9.1933 0.7001 C.2 1 noname 0.0830 21 N4 10.3655 -7.8383 0.8181 N.2 1 noname -0.2230 22 N5 9.1656 -9.8402 1.0621 N.2 1 noname -0.2577 23 C14 9.3055 -7.1344 1.2801 C.2 1 noname 0.0807 24 C15 8.0726 -9.1862 1.5341 C.2 1 noname 0.0161 25 N6 9.1565 -5.8044 1.4892 N.3 1 noname -0.0045 26 C16 8.1405 -7.7953 1.6512 C.2 1 noname -0.0227 27 C17 10.0863 -4.8154 1.2602 C.2 1 noname 0.0105 28 C18 7.9075 -5.6233 1.9882 C.2 1 noname -0.0947 29 C19 7.2446 -6.8423 2.1002 C.2 1 noname -0.0281 30 C20 10.1193 -3.6365 2.0403 C.2 1 noname 0.0009 31 C21 11.0552 -4.9234 0.2364 C.2 1 noname -0.0344 32 N7 11.0451 -2.6745 1.8083 N.2 1 noname -0.2558 33 C22 12.0011 -3.9114 0.0134 C.2 1 noname -0.0274 34 C23 11.9780 -2.7724 0.8295 C.2 1 noname -0.0291 35 H1 19.3494 -5.5549 -3.0841 H 1 noname 0.0440 36 H2 21.0522 -5.9549 -3.4181 H 1 noname 0.0440 37 H3 19.8043 -7.2218 -3.5130 H 1 noname 0.0440 38 H4 17.5944 -6.7048 0.7137 H 1 noname 0.0458 39 H5 18.1963 -5.4009 -0.3302 H 1 noname 0.0458 40 H6 18.3464 -9.1306 0.0207 H 1 noname 0.0458 41 H7 19.3903 -9.2156 -1.4111 H 1 noname 0.0458 42 H8 16.8264 -6.1578 -2.1870 H 1 noname 0.0448 43 H9 15.7955 -5.9999 -0.7521 H 1 noname 0.0448 44 H10 17.5754 -8.4836 -2.8580 H 1 noname 0.0448 45 H11 17.0084 -9.8545 -1.8931 H 1 noname 0.0448 46 H12 15.8404 -9.9304 0.3259 H 1 noname 0.0667 47 H13 13.9435 -7.1116 -2.1368 H 1 noname 0.0639 48 H14 11.7936 -7.9614 -1.4648 H 1 noname 0.0640 49 H15 14.3093 -12.3991 2.6229 H 1 noname 0.0535 50 H16 15.4262 -12.0411 1.2940 H 1 noname 0.0535 51 H17 15.1502 -10.8392 2.5849 H 1 noname 0.0535 52 H18 11.2485 -10.8952 0.2691 H 1 noname 0.1374 53 H19 7.2306 -9.6991 1.7991 H 1 noname 0.0848 54 H20 7.4965 -4.7243 2.2412 H 1 noname 0.0796 55 H21 6.2986 -6.9992 2.4472 H 1 noname 0.0644 56 H22 9.4512 -3.5034 2.8003 H 1 noname 0.0859 57 H23 11.0682 -5.7413 -0.3724 H 1 noname 0.0643 58 H24 12.6930 -4.0003 -0.7314 H 1 noname 0.0639 59 H25 12.6549 -2.0224 0.6895 H 1 noname 0.0839 @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 35 1 8 5 36 1 9 5 37 1 10 6 8 1 11 6 38 1 12 6 39 1 13 7 9 1 14 7 40 1 15 7 41 1 16 8 10 1 17 8 42 1 18 8 43 1 19 9 10 1 20 9 44 1 21 9 45 1 22 10 11 1 23 11 12 2 24 11 13 1 25 12 14 1 26 12 46 1 27 13 15 2 28 13 47 1 29 14 16 1 30 14 17 2 31 15 17 1 32 15 48 1 33 16 18 1 34 17 19 1 35 18 49 1 36 18 50 1 37 18 51 1 38 19 20 1 39 19 52 1 40 20 21 2 41 20 22 1 42 21 23 1 43 22 24 2 44 23 25 1 45 23 26 2 46 24 26 1 47 24 53 1 48 25 27 1 49 25 28 1 50 26 29 1 51 27 30 2 52 27 31 1 53 28 29 2 54 28 54 1 55 29 55 1 56 30 32 1 57 30 56 1 58 31 33 2 59 31 57 1 60 32 34 2 61 33 34 1 62 33 58 1 63 34 59 1 @SUBSTRUCTURE 1 noname 1