@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446274 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 21.2117 -24.8367 6.1033 O.2 1 noname -0.2544 2 C1 20.5447 -24.2237 5.2403 C.2 1 noname 0.1201 3 N1 21.0936 -23.0866 4.7444 N.3 1 noname -0.1242 4 N2 19.3346 -24.6746 4.8174 N.3 1 noname -0.1256 5 C2 20.5516 -22.2815 3.7924 C.2 1 noname -0.0121 6 C3 18.7065 -25.8167 5.1874 C.2 1 noname -0.0158 7 C4 19.9915 -22.7845 2.5973 C.2 1 noname -0.0052 8 C5 20.5825 -20.8905 3.9994 C.2 1 noname -0.0463 9 C6 18.0214 -26.5196 4.1804 C.2 1 noname -0.0166 10 C7 18.6595 -26.2926 6.5125 C.2 1 noname -0.0298 11 C8 19.4194 -21.9165 1.6423 C.2 1 noname 0.0070 12 C9 20.0315 -20.0164 3.0474 C.2 1 noname -0.0445 13 C10 17.2764 -27.6876 4.4624 C.2 1 noname -0.0309 14 C11 17.9454 -27.4626 6.8136 C.2 1 noname -0.0483 15 O2 18.8234 -22.3454 0.4904 O.3 1 noname -0.2763 16 C12 19.4474 -20.5304 1.8774 C.2 1 noname -0.0303 17 C13 16.5773 -28.3876 3.4385 C.2 1 noname -0.0148 18 C14 17.2623 -28.1536 5.7975 C.2 1 noname -0.0424 19 C15 18.6633 -23.7324 0.1774 C.3 1 noname 0.0423 20 C16 16.0182 -27.9056 2.2485 C.2 1 noname -0.0019 21 C17 16.3082 -29.7616 3.4205 C.2 1 noname -0.1059 22 C18 15.4732 -28.9875 1.5665 C.2 1 noname 0.0615 23 C19 15.9012 -26.6225 1.6835 C.2 1 noname -0.0170 24 N3 15.6581 -30.0946 2.2935 N.3 1 noname -0.0435 25 N4 14.8641 -28.8375 0.3695 N.2 1 noname -0.2514 26 C20 15.2761 -26.4484 0.4235 C.2 1 noname -0.0365 27 C21 14.7631 -27.6114 -0.2094 C.2 1 noname 0.0062 28 C22 15.1741 -25.1573 -0.1794 C.2 1 noname -0.0398 29 C23 15.0370 -23.9863 0.6076 C.2 1 noname -0.0463 30 C24 15.2201 -25.0003 -1.5864 C.2 1 noname -0.0463 31 C25 14.9580 -22.7142 0.0166 C.2 1 noname -0.0570 32 C26 15.1370 -23.7292 -2.1814 C.2 1 noname -0.0570 33 C27 15.0079 -22.5851 -1.3793 C.2 1 noname -0.0597 34 H1 21.9326 -22.8025 5.1384 H 1 noname 0.1385 35 H2 18.8925 -24.1486 4.1344 H 1 noname 0.1385 36 H3 19.9924 -23.7895 2.4254 H 1 noname 0.0666 37 H4 20.9985 -20.5094 4.8505 H 1 noname 0.0639 38 H5 18.0934 -26.1766 3.2234 H 1 noname 0.0645 39 H6 19.1365 -25.7875 7.2596 H 1 noname 0.0639 40 H7 20.0514 -19.0093 3.2075 H 1 noname 0.0624 41 H8 17.9153 -27.8076 7.7736 H 1 noname 0.0623 42 H9 19.0404 -19.8923 1.1934 H 1 noname 0.0650 43 H10 16.7413 -28.9956 6.0476 H 1 noname 0.0629 44 H11 18.1333 -23.8194 -0.7705 H 1 noname 0.0535 45 H12 19.6383 -24.2134 0.0825 H 1 noname 0.0535 46 H13 18.0813 -24.2324 0.9535 H 1 noname 0.0535 47 H14 16.5802 -30.4266 4.1466 H 1 noname 0.0796 48 H15 16.2731 -25.8164 2.1836 H 1 noname 0.0637 49 H16 15.3691 -30.9865 2.0466 H 1 noname 0.1537 50 H17 14.2910 -27.5424 -1.1113 H 1 noname 0.0846 51 H18 14.9870 -24.0482 1.6257 H 1 noname 0.0629 52 H19 15.3290 -25.8123 -2.1964 H 1 noname 0.0629 53 H20 14.8609 -21.8851 0.6026 H 1 noname 0.0622 54 H21 15.1760 -23.6382 -3.1964 H 1 noname 0.0622 55 H22 14.9499 -21.6621 -1.8103 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 1 6 4 6 1 7 4 35 1 8 5 7 2 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 36 1 14 8 12 2 15 8 37 1 16 9 13 1 17 9 38 1 18 10 14 2 19 10 39 1 20 11 15 1 21 11 16 2 22 12 16 1 23 12 40 1 24 13 17 1 25 13 18 2 26 14 18 1 27 14 41 1 28 15 19 1 29 16 42 1 30 17 20 1 31 17 21 2 32 18 43 1 33 19 44 1 34 19 45 1 35 19 46 1 36 20 22 2 37 20 23 1 38 21 24 1 39 21 47 1 40 22 25 1 41 22 24 1 42 23 26 2 43 23 48 1 44 24 49 1 45 25 27 2 46 26 28 1 47 26 27 1 48 27 50 1 49 28 29 2 50 28 30 1 51 29 31 1 52 29 51 1 53 30 32 2 54 30 52 1 55 31 33 2 56 31 53 1 57 32 33 1 58 32 54 1 59 33 55 1 @SUBSTRUCTURE 1 noname 1