@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440368 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 38.1987 -4.3695 -0.0872 O.2 1 noname -0.2533 2 C1 39.2266 -4.3564 0.6237 C.2 1 noname 0.1241 3 N1 40.4075 -4.2044 -0.0242 N.3 1 noname -0.1317 4 N2 39.1825 -4.5124 1.9737 N.3 1 noname -0.1121 5 C2 41.6303 -4.1694 0.5637 C.2 1 noname -0.0464 6 C3 38.0965 -4.6773 2.7757 C.2 1 noname -0.0192 7 C4 41.9293 -3.2954 1.6268 C.2 1 noname -0.0329 8 C5 42.6392 -5.0162 0.0778 C.2 1 noname -0.0329 9 N3 38.1405 -4.8293 4.1226 N.3 1 noname 0.0058 10 C6 36.7545 -4.6813 2.4177 C.2 1 noname 0.0291 11 C7 43.2032 -3.3003 2.2158 C.2 1 noname -0.0464 12 C8 43.9151 -5.0142 0.6688 C.2 1 noname -0.0464 13 N4 36.9285 -4.8972 4.5917 N.2 1 noname -0.3044 14 C9 39.2444 -4.8872 4.9366 C.2 1 noname -0.0222 15 C10 36.0345 -4.8163 3.5927 C.2 1 noname 0.0308 16 C11 44.2291 -4.1623 1.7558 C.2 1 noname -0.0206 17 C12 39.1663 -4.3812 6.2526 C.2 1 noname -0.0466 18 C13 40.4673 -5.4601 4.5177 C.2 1 noname -0.0466 19 C14 34.5606 -4.8522 3.7317 C.3 1 noname 0.0585 20 N5 45.4820 -4.1682 2.3409 N.3 1 noname -0.0286 21 C15 40.2782 -4.4171 7.1106 C.2 1 noname -0.0625 22 C16 41.5832 -5.4931 5.3707 C.2 1 noname -0.0625 23 C17 34.1545 -5.0222 5.2117 C.3 1 noname -0.0545 24 C18 33.9426 -3.5382 3.2088 C.3 1 noname -0.0545 25 C19 33.9765 -6.0371 2.9328 C.3 1 noname -0.0545 26 C20 46.5239 -4.9831 2.0559 C.2 1 noname -0.0398 27 C21 45.9329 -3.3612 3.3238 C.2 1 noname -0.0621 28 C22 41.4971 -4.9681 6.6737 C.2 1 noname -0.0776 29 N6 47.5978 -4.7171 2.8169 N.2 1 noname -0.2393 30 C23 47.2428 -3.7041 3.6149 C.2 1 noname 0.0112 31 C24 42.6550 -4.9920 7.5797 C.3 1 noname -0.0059 32 H1 40.3754 -4.1654 -0.9920 H 1 noname 0.1385 33 H2 40.0385 -4.5033 2.4227 H 1 noname 0.1398 34 H3 41.2153 -2.6574 1.9818 H 1 noname 0.0640 35 H4 42.4472 -5.6462 -0.7020 H 1 noname 0.0640 36 H5 36.3645 -4.5793 1.4818 H 1 noname 0.0674 37 H6 43.3741 -2.6623 2.9918 H 1 noname 0.0643 38 H7 44.6160 -5.6491 0.2909 H 1 noname 0.0643 39 H8 38.2943 -3.9722 6.5886 H 1 noname 0.0643 40 H9 40.5522 -5.8731 3.5888 H 1 noname 0.0643 41 H10 40.1982 -4.0391 8.0556 H 1 noname 0.0626 42 H11 42.4561 -5.9060 5.0407 H 1 noname 0.0626 43 H12 34.5445 -4.1941 5.8057 H 1 noname 0.0240 44 H13 34.5515 -5.9601 5.6047 H 1 noname 0.0240 45 H14 33.0675 -5.0361 5.2977 H 1 noname 0.0240 46 H15 34.1675 -3.4072 2.1499 H 1 noname 0.0240 47 H16 34.3405 -2.6892 3.7668 H 1 noname 0.0240 48 H17 32.8596 -3.5652 3.3358 H 1 noname 0.0240 49 H18 32.8936 -6.0671 3.0598 H 1 noname 0.0240 50 H19 34.2015 -5.9260 1.8709 H 1 noname 0.0240 51 H20 34.4004 -6.9760 3.2918 H 1 noname 0.0240 52 H21 46.5159 -5.7210 1.3510 H 1 noname 0.1018 53 H22 45.4129 -2.6152 3.7869 H 1 noname 0.0812 54 H23 47.8347 -3.2601 4.3169 H 1 noname 0.0853 55 H24 43.5229 -5.4459 7.0988 H 1 noname 0.0279 56 H25 42.9110 -3.9730 7.8727 H 1 noname 0.0279 57 H26 42.4080 -5.5689 8.4717 H 1 noname 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 1 7 4 33 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 34 1 14 8 12 2 15 8 35 1 16 9 13 1 17 9 14 1 18 10 15 1 19 10 36 1 20 11 16 2 21 11 37 1 22 12 16 1 23 12 38 1 24 13 15 2 25 14 17 2 26 14 18 1 27 15 19 1 28 16 20 1 29 17 21 1 30 17 39 1 31 18 22 2 32 18 40 1 33 19 23 1 34 19 24 1 35 19 25 1 36 20 26 1 37 20 27 1 38 21 28 2 39 21 41 1 40 22 28 1 41 22 42 1 42 23 43 1 43 23 44 1 44 23 45 1 45 24 46 1 46 24 47 1 47 24 48 1 48 25 49 1 49 25 50 1 50 25 51 1 51 26 29 2 52 26 52 1 53 27 30 2 54 27 53 1 55 28 31 1 56 29 30 1 57 30 54 1 58 31 55 1 59 31 56 1 60 31 57 1 @SUBSTRUCTURE 1 noname 1