@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447634 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 8.9724 -8.6088 6.7015 S 1 noname -0.0395 2 O1 7.8043 -7.8617 5.9235 O.2 1 noname -0.1906 3 O2 8.8814 -10.1029 7.2356 O.2 1 noname -0.1906 4 N1 10.3454 -8.5178 5.7325 N.3 1 noname 0.0990 5 C1 9.3534 -7.5898 8.1326 C.3 1 noname 0.0605 6 C2 10.4504 -9.1278 4.5325 C.2 1 noname 0.0430 7 C3 11.6314 -8.9687 3.7836 C.2 1 noname 0.0738 8 C4 9.4183 -9.9218 3.9975 C.2 1 noname 0.0045 9 O3 12.6414 -8.2047 4.2866 O.3 1 noname -0.2393 10 N2 11.7433 -9.5797 2.5746 N.2 1 noname -0.2208 11 C5 9.5593 -10.5437 2.7405 C.2 1 noname -0.0149 12 C6 13.8414 -8.0226 3.5326 C.3 1 noname 0.0441 13 C7 10.7642 -10.3487 2.0386 C.2 1 noname 0.0109 14 C8 8.5211 -11.3377 2.2006 C.2 1 noname 0.0472 15 C9 8.6581 -12.7328 2.0136 C.2 1 noname 0.1038 16 C10 7.3131 -10.7377 1.8326 C.2 1 noname 0.0052 17 O4 9.7441 -13.2627 2.3487 O.2 1 noname -0.2739 18 N3 7.6350 -13.5027 1.4786 N.3 1 noname -0.1243 19 C11 6.2419 -11.4906 1.3006 C.2 1 noname -0.0302 20 C12 6.4139 -12.8997 1.1347 C.2 1 noname 0.0014 21 C13 7.8960 -14.9248 1.3057 C.3 1 noname 0.0225 22 C14 5.0108 -10.8826 0.9377 C.2 1 noname 0.0111 23 C15 5.3109 -13.6326 0.6297 C.2 1 noname -0.0224 24 C16 9.1380 -15.2597 0.4457 C.3 1 noname -0.0366 25 C17 8.0769 -15.6808 2.6368 C.3 1 noname -0.0366 26 N4 4.0108 -11.6536 0.4527 N.2 1 noname -0.2780 27 C18 4.6788 -9.4485 1.0317 C.3 1 noname 0.0360 28 C19 4.1158 -12.9866 0.2917 C.2 1 noname 0.0258 29 C20 10.0150 -16.1807 1.3038 C.3 1 noname -0.0517 30 C21 9.0489 -16.8148 2.3048 C.3 1 noname -0.0517 31 N5 3.0697 -13.6716 -0.1892 N.3 1 noname -0.1187 32 H1 11.0994 -7.9957 6.0486 H 1 noname 0.1504 33 H2 8.5053 -7.5967 8.8167 H 1 noname 0.0440 34 H3 10.2324 -7.9887 8.6397 H 1 noname 0.0440 35 H4 9.5514 -6.5677 7.8087 H 1 noname 0.0440 36 H5 8.5552 -10.0497 4.5286 H 1 noname 0.0648 37 H6 14.5244 -7.3915 4.1017 H 1 noname 0.0535 38 H7 14.3194 -8.9856 3.3467 H 1 noname 0.0535 39 H8 13.6184 -7.5365 2.5816 H 1 noname 0.0535 40 H9 10.9112 -10.7807 1.1256 H 1 noname 0.0846 41 H10 7.2180 -9.7316 1.9647 H 1 noname 0.0638 42 H11 7.0889 -15.4428 0.8007 H 1 noname 0.0476 43 H12 5.3438 -14.6387 0.5057 H 1 noname 0.0673 44 H13 8.8249 -15.7967 -0.4502 H 1 noname 0.0283 45 H14 9.6949 -14.3716 0.1487 H 1 noname 0.0283 46 H15 7.1258 -16.0767 2.9939 H 1 noname 0.0283 47 H16 8.5169 -15.0447 3.4049 H 1 noname 0.0283 48 H17 3.8177 -9.3274 1.6888 H 1 noname 0.0296 49 H18 4.4147 -9.0824 0.0387 H 1 noname 0.0296 50 H19 5.4907 -8.8374 1.4158 H 1 noname 0.0296 51 H20 10.7580 -15.5887 1.8388 H 1 noname 0.0267 52 H21 10.5090 -16.9397 0.6958 H 1 noname 0.0267 53 H22 9.5709 -17.1657 3.1959 H 1 noname 0.0267 54 H23 8.5108 -17.6377 1.8318 H 1 noname 0.0267 55 H24 3.1286 -14.6316 -0.3121 H 1 noname 0.1257 56 H25 2.2516 -13.2035 -0.4151 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 32 1 7 5 33 1 8 5 34 1 9 5 35 1 10 6 7 2 11 6 8 1 12 7 9 1 13 7 10 1 14 8 11 2 15 8 36 1 16 9 12 1 17 10 13 2 18 11 14 1 19 11 13 1 20 12 37 1 21 12 38 1 22 12 39 1 23 13 40 1 24 14 15 1 25 14 16 2 26 15 17 2 27 15 18 1 28 16 19 1 29 16 41 1 30 18 20 1 31 18 21 1 32 19 22 1 33 19 20 2 34 20 23 1 35 21 24 1 36 21 25 1 37 21 42 1 38 22 26 2 39 22 27 1 40 23 28 2 41 23 43 1 42 24 29 1 43 24 44 1 44 24 45 1 45 25 30 1 46 25 46 1 47 25 47 1 48 26 28 1 49 27 48 1 50 27 49 1 51 27 50 1 52 28 31 1 53 29 30 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 31 55 1 59 31 56 1 @SUBSTRUCTURE 1 noname 1