@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446277 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 16.1254 -17.5362 2.9660 O.2 1 noname -0.2544 2 C1 17.2273 -17.3111 3.5210 C.2 1 noname 0.1199 3 N1 17.7363 -18.1631 4.4501 N.3 1 noname -0.1256 4 N2 17.9413 -16.1920 3.2371 N.3 1 noname -0.1265 5 C2 17.1633 -19.3281 4.8531 C.2 1 noname -0.0158 6 C3 17.6013 -15.2270 2.3411 C.2 1 noname -0.0236 7 C4 16.5592 -20.2221 3.9452 C.2 1 noname -0.0166 8 C5 17.1922 -19.6641 6.2182 C.2 1 noname -0.0298 9 C6 17.0202 -15.5079 1.0831 C.2 1 noname -0.0400 10 C7 17.8852 -13.8899 2.6762 C.2 1 noname -0.0435 11 C8 15.9061 -21.3971 4.3772 C.2 1 noname -0.0309 12 C9 16.5921 -20.8510 6.6682 C.2 1 noname -0.0483 13 C10 16.7011 -14.4709 0.1851 C.2 1 noname -0.0516 14 C11 17.5712 -12.8488 1.7862 C.2 1 noname -0.0560 15 C12 15.2230 -22.2391 3.4582 C.2 1 noname -0.0148 16 C13 15.9491 -21.7061 5.7563 C.2 1 noname -0.0424 17 C14 16.9781 -13.1378 0.5461 C.2 1 noname -0.0657 18 C15 16.0901 -14.7608 -1.1208 C.3 1 noname -0.0011 19 C16 14.5760 -21.9020 2.2623 C.2 1 noname -0.0019 20 C17 15.0410 -23.6220 3.5793 C.2 1 noname -0.1059 21 C18 14.0589 -23.0700 1.7153 C.2 1 noname 0.0615 22 C19 14.3559 -20.6839 1.5943 C.2 1 noname -0.0170 23 N3 14.3519 -24.0930 2.5253 N.3 1 noname -0.0435 24 N4 13.3738 -23.0600 0.5493 N.2 1 noname -0.2514 25 C20 13.6529 -20.6559 0.3623 C.2 1 noname -0.0365 26 C21 13.1688 -21.8979 -0.1266 C.2 1 noname 0.0062 27 C22 13.4578 -19.4309 -0.3516 C.2 1 noname -0.0398 28 C23 13.3518 -19.4128 -1.7646 C.2 1 noname -0.0463 29 C24 13.3818 -18.1848 0.3234 C.2 1 noname -0.0463 30 C25 13.1807 -18.2098 -2.4706 C.2 1 noname -0.0570 31 C26 13.2137 -16.9797 -0.3795 C.2 1 noname -0.0570 32 C27 13.1127 -16.9917 -1.7785 C.2 1 noname -0.0597 33 H1 18.5583 -17.8991 4.8912 H 1 noname 0.1385 34 H2 18.7513 -16.0480 3.7481 H 1 noname 0.1385 35 H3 16.6071 -20.0030 2.9512 H 1 noname 0.0645 36 H4 17.6421 -19.0410 6.8902 H 1 noname 0.0639 37 H5 16.8302 -16.4749 0.8171 H 1 noname 0.0642 38 H6 18.3172 -13.6688 3.5742 H 1 noname 0.0639 39 H7 16.6111 -21.0880 7.6603 H 1 noname 0.0623 40 H8 17.7741 -11.8818 2.0412 H 1 noname 0.0623 41 H9 15.4980 -22.5500 6.1124 H 1 noname 0.0629 42 H10 16.7531 -12.3767 -0.0957 H 1 noname 0.0625 43 H11 15.9520 -15.8348 -1.2618 H 1 noname 0.0279 44 H12 15.1170 -14.2718 -1.1868 H 1 noname 0.0279 45 H13 16.7340 -14.3848 -1.9178 H 1 noname 0.0279 46 H14 15.3879 -24.1990 4.3463 H 1 noname 0.0796 47 H15 14.7119 -19.8199 1.9983 H 1 noname 0.0637 48 H16 14.1038 -25.0180 2.3774 H 1 noname 0.1537 49 H17 12.6407 -21.9399 -0.9985 H 1 noname 0.0846 50 H18 13.4157 -20.2788 -2.3006 H 1 noname 0.0629 51 H19 13.4428 -18.1408 1.3404 H 1 noname 0.0629 52 H20 13.1117 -18.2217 -3.4885 H 1 noname 0.0622 53 H21 13.1667 -16.0956 0.1275 H 1 noname 0.0622 54 H22 12.9926 -16.1176 -2.2905 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 1 7 4 34 1 8 5 7 2 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 35 1 14 8 12 2 15 8 36 1 16 9 13 1 17 9 37 1 18 10 14 2 19 10 38 1 20 11 15 1 21 11 16 2 22 12 16 1 23 12 39 1 24 13 17 2 25 13 18 1 26 14 17 1 27 14 40 1 28 15 19 1 29 15 20 2 30 16 41 1 31 17 42 1 32 18 43 1 33 18 44 1 34 18 45 1 35 19 21 2 36 19 22 1 37 20 23 1 38 20 46 1 39 21 24 1 40 21 23 1 41 22 25 2 42 22 47 1 43 23 48 1 44 24 26 2 45 25 27 1 46 25 26 1 47 26 49 1 48 27 28 2 49 27 29 1 50 28 30 1 51 28 50 1 52 29 31 2 53 29 51 1 54 30 32 2 55 30 52 1 56 31 32 1 57 31 53 1 58 32 54 1 @SUBSTRUCTURE 1 noname 1