@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440901 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 17.1144 -15.9371 -3.4967 S 1 noname -0.0299 2 O1 17.4864 -14.9381 -2.3157 O.2 1 noname -0.1960 3 O2 16.1754 -15.5370 -4.7156 O.2 1 noname -0.1960 4 C1 16.5324 -17.4350 -2.8367 C.2 1 noname 0.0225 5 C2 18.6803 -16.3260 -4.3026 C.3 1 noname 0.0590 6 C3 15.8823 -18.3669 -3.6616 C.2 1 noname 0.0210 7 C4 16.7283 -17.7369 -1.4797 C.2 1 noname 0.0210 8 C5 19.7272 -16.8119 -3.2916 C.3 1 noname -0.0486 9 C6 15.4363 -19.5908 -3.1356 C.2 1 noname -0.0088 10 C7 16.2803 -18.9618 -0.9567 C.2 1 noname -0.0088 11 C8 15.6282 -19.9197 -1.7706 C.2 1 noname 0.0047 12 C9 15.2072 -21.1626 -1.2086 C.2 1 noname 0.0458 13 N1 15.4511 -21.4096 0.1114 N.2 1 noname -0.2504 14 C10 14.5522 -22.1936 -1.9315 C.2 1 noname 0.0439 15 N2 15.1171 -22.5315 0.6884 N.3 1 noname -0.0313 16 C11 14.1901 -23.3975 -1.3015 C.2 1 noname 0.0387 17 C12 14.5051 -23.5344 0.0524 C.2 1 noname 0.0341 18 C13 15.2990 -22.9394 1.9504 C.2 1 noname 0.0107 19 N3 14.3040 -24.5494 0.9034 N.2 1 noname -0.1569 20 N4 14.7880 -24.1824 2.0524 N.2 1 noname -0.1640 21 C14 15.9360 -22.1574 3.0284 C.3 1 noname 0.0803 22 C15 17.3069 -21.7344 2.6454 C.2 1 noname -0.0479 23 C16 15.9379 -22.9213 4.3704 C.3 1 noname -0.0513 24 C17 17.5908 -20.3654 2.4565 C.2 1 noname -0.0322 25 C18 18.3358 -22.6793 2.4405 C.2 1 noname -0.0440 26 C19 18.8727 -19.9443 2.0515 C.2 1 noname 0.0060 27 C20 19.6217 -22.2702 2.0496 C.2 1 noname -0.0142 28 C21 19.8936 -20.9063 1.8506 C.2 1 noname 0.0281 29 C22 19.1777 -18.5873 1.8296 C.2 1 noname -0.0304 30 N5 21.1295 -20.5042 1.4597 N.2 1 noname -0.2486 31 C23 20.4676 -18.2093 1.4227 C.2 1 noname -0.0327 32 C24 21.4434 -19.2022 1.2437 C.2 1 noname -0.0060 33 H1 18.5143 -17.0999 -5.0536 H 1 noname 0.0464 34 H2 19.0513 -15.4280 -4.7956 H 1 noname 0.0464 35 H3 15.7383 -18.1558 -4.6495 H 1 noname 0.0639 36 H4 17.2023 -17.0689 -0.8716 H 1 noname 0.0639 37 H5 20.6701 -16.9949 -3.8066 H 1 noname 0.0243 38 H6 19.8762 -16.0509 -2.5256 H 1 noname 0.0243 39 H7 19.3902 -17.7358 -2.8226 H 1 noname 0.0243 40 H8 14.9723 -20.2397 -3.7705 H 1 noname 0.0630 41 H9 16.4422 -19.1478 0.0333 H 1 noname 0.0630 42 H10 14.3351 -22.0845 -2.9214 H 1 noname 0.0647 43 H11 13.7231 -24.1454 -1.8144 H 1 noname 0.0661 44 H12 15.3119 -21.2744 3.1744 H 1 noname 0.0430 45 H13 16.4009 -22.3083 5.1444 H 1 noname 0.0241 46 H14 14.9119 -23.1413 4.6684 H 1 noname 0.0241 47 H15 16.4888 -23.8603 4.2814 H 1 noname 0.0241 48 H16 16.8508 -19.6744 2.5975 H 1 noname 0.0632 49 H17 18.1467 -23.6742 2.5705 H 1 noname 0.0626 50 H18 20.3536 -22.9652 1.9036 H 1 noname 0.0645 51 H19 18.4636 -17.8693 1.9596 H 1 noname 0.0630 52 H20 20.6915 -17.2283 1.2597 H 1 noname 0.0638 53 H21 22.3864 -18.9462 0.9497 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 2 6 4 7 1 7 5 8 1 8 5 33 1 9 5 34 1 10 6 9 1 11 6 35 1 12 7 10 2 13 7 36 1 14 8 37 1 15 8 38 1 16 8 39 1 17 9 11 2 18 9 40 1 19 10 11 1 20 10 41 1 21 11 12 1 22 12 13 2 23 12 14 1 24 13 15 1 25 14 16 2 26 14 42 1 27 15 17 1 28 15 18 1 29 16 17 1 30 16 43 1 31 17 19 2 32 18 20 2 33 18 21 1 34 19 20 1 35 21 22 1 36 21 23 1 37 21 44 1 38 22 24 2 39 22 25 1 40 23 45 1 41 23 46 1 42 23 47 1 43 24 26 1 44 24 48 1 45 25 27 2 46 25 49 1 47 26 28 1 48 26 29 2 49 27 28 1 50 27 50 1 51 28 30 2 52 29 31 1 53 29 51 1 54 30 32 1 55 31 32 2 56 31 52 1 57 32 53 1 @SUBSTRUCTURE 1 noname 1