@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440181 58 60 1 SMALL USER_CHARGES @ATOM 1 S1 30.3105 -23.5433 -1.7554 S 1 noname -0.0657 2 O1 29.8365 -23.5713 -3.2723 O.2 1 noname -0.1945 3 O2 30.5015 -24.8042 -0.8064 O.2 1 noname -0.1945 4 N1 29.2925 -22.4543 -0.9854 N.3 1 noname 0.0014 5 C1 31.8964 -22.6953 -1.7704 C.3 1 noname 0.0602 6 C2 29.0505 -22.5373 0.4035 C.3 1 noname 0.0371 7 C3 28.1785 -21.3553 0.8416 C.3 1 noname 0.0672 8 O3 28.8814 -20.1413 0.5576 O.3 1 noname -0.2732 9 C4 28.3474 -18.9063 0.7807 C.2 1 noname 0.0108 10 C5 29.1813 -17.8002 0.5368 C.2 1 noname 0.0041 11 C6 27.0284 -18.6892 1.2247 C.2 1 noname -0.0155 12 C7 28.7203 -16.4783 0.7298 C.2 1 noname -0.0141 13 C8 26.5544 -17.3812 1.4198 C.2 1 noname -0.0409 14 C9 29.5632 -15.3743 0.4909 C.2 1 noname 0.0710 15 C10 27.3953 -16.2832 1.1728 C.2 1 noname -0.0364 16 S2 29.0101 -13.7343 0.6149 S.3 1 noname -0.1925 17 N2 30.8601 -15.4932 0.1569 N.2 1 noname -0.2154 18 C11 30.6100 -13.2373 0.1850 C.2 1 noname 0.0498 19 C12 31.4700 -14.3142 -0.0139 C.2 1 noname 0.0341 20 C13 30.9660 -11.8173 0.0471 C.3 1 noname 0.0417 21 C14 32.8879 -14.2062 -0.3709 C.3 1 noname 0.0447 22 C15 30.1380 -11.1523 -1.0647 C.3 1 noname -0.0512 23 S3 33.7898 -13.3862 0.9580 S.3 1 noname -0.0320 24 C16 30.5479 -9.6833 -1.2267 C.3 1 noname -0.0650 25 C17 35.3997 -13.2131 0.3411 C.2 1 noname 0.0777 26 N3 35.7236 -13.6321 -0.9057 N.2 1 noname -0.2615 27 N4 36.3496 -12.6371 1.1141 N.2 1 noname -0.2615 28 C18 36.9765 -13.4891 -1.3967 C.2 1 noname 0.0379 29 C19 37.6175 -12.4701 0.6721 C.2 1 noname 0.0379 30 N5 37.2465 -13.9170 -2.6355 N.3 1 noname -0.1151 31 C20 37.9764 -12.8950 -0.6136 C.2 1 noname -0.0235 32 N6 38.5164 -11.8931 1.4792 N.3 1 noname -0.1151 33 H1 28.8955 -21.7323 -1.4963 H 1 noname 0.1439 34 H2 32.2164 -22.5053 -0.7454 H 1 noname 0.0440 35 H3 32.6333 -23.3202 -2.2723 H 1 noname 0.0440 36 H4 31.7974 -21.7483 -2.3023 H 1 noname 0.0440 37 H5 30.0004 -22.5052 0.9385 H 1 noname 0.0466 38 H6 28.5404 -23.4742 0.6285 H 1 noname 0.0466 39 H7 27.9804 -21.4322 1.9115 H 1 noname 0.0585 40 H8 27.2345 -21.3872 0.2936 H 1 noname 0.0585 41 H9 30.1362 -17.9682 0.2148 H 1 noname 0.0657 42 H10 26.4074 -19.4771 1.4067 H 1 noname 0.0650 43 H11 25.5984 -17.2291 1.7418 H 1 noname 0.0623 44 H12 27.0302 -15.3412 1.3229 H 1 noname 0.0630 45 H13 30.7659 -11.3153 0.9941 H 1 noname 0.0325 46 H14 32.0239 -11.7052 -0.1907 H 1 noname 0.0325 47 H15 32.9918 -13.6381 -1.2958 H 1 noname 0.0451 48 H16 33.3078 -15.2031 -0.5178 H 1 noname 0.0451 49 H17 30.3059 -11.6712 -2.0106 H 1 noname 0.0267 50 H18 29.0769 -11.1972 -0.8147 H 1 noname 0.0267 51 H19 29.9519 -9.2272 -2.0186 H 1 noname 0.0230 52 H20 30.3758 -9.1473 -0.2937 H 1 noname 0.0230 53 H21 31.6038 -9.6222 -1.4916 H 1 noname 0.0230 54 H22 38.1394 -13.8229 -3.0015 H 1 noname 0.1257 55 H23 36.5444 -14.3229 -3.1675 H 1 noname 0.1257 56 H24 38.9273 -12.7750 -0.9676 H 1 noname 0.0689 57 H25 38.2494 -11.6030 2.3652 H 1 noname 0.1257 58 H26 39.4294 -11.7650 1.1812 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 33 1 7 5 34 1 8 5 35 1 9 5 36 1 10 6 7 1 11 6 37 1 12 6 38 1 13 7 8 1 14 7 39 1 15 7 40 1 16 8 9 1 17 9 10 2 18 9 11 1 19 10 12 1 20 10 41 1 21 11 13 2 22 11 42 1 23 12 14 1 24 12 15 2 25 13 15 1 26 13 43 1 27 14 16 1 28 14 17 2 29 15 44 1 30 16 18 1 31 17 19 1 32 18 20 1 33 18 19 2 34 19 21 1 35 20 22 1 36 20 45 1 37 20 46 1 38 21 23 1 39 21 47 1 40 21 48 1 41 22 24 1 42 22 49 1 43 22 50 1 44 23 25 1 45 24 51 1 46 24 52 1 47 24 53 1 48 25 26 2 49 25 27 1 50 26 28 1 51 27 29 2 52 28 30 1 53 28 31 2 54 29 32 1 55 29 31 1 56 30 54 1 57 30 55 1 58 31 56 1 59 32 57 1 60 32 58 1 @SUBSTRUCTURE 1 noname 1