@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442823 61 63 1 SMALL USER_CHARGES @ATOM 1 O1 10.4650 -10.5540 -2.6534 O.2 1 noname -0.2583 2 C1 10.9199 -10.1199 -3.7043 C.2 1 noname 0.0879 3 O2 10.2969 -10.4059 -4.8512 O.3 1 noname -0.2076 4 C2 12.0638 -9.3369 -3.7123 C.2 1 noname 0.0015 5 C3 9.0969 -11.1808 -4.8452 C.3 1 noname 0.0567 6 C4 12.7318 -9.0029 -2.5112 C.2 1 noname 0.0087 7 C5 12.5898 -8.8469 -4.9282 C.2 1 noname -0.0038 8 C6 8.6028 -11.3728 -6.2851 C.3 1 noname -0.0289 9 C7 13.8927 -8.1999 -2.5122 C.2 1 noname -0.0212 10 C8 13.7397 -8.0419 -4.9441 C.2 1 noname -0.0380 11 C9 9.6287 -12.1597 -7.1150 C.3 1 noname -0.0511 12 C10 14.5316 -7.8598 -1.2972 C.2 1 noname -0.0156 13 C11 14.3856 -7.7159 -3.7421 C.2 1 noname -0.0207 14 C12 9.1197 -12.3527 -8.5509 C.3 1 noname -0.0535 15 C13 15.1695 -8.8198 -0.4672 C.2 1 noname -0.0129 16 C14 14.5105 -6.5048 -0.8962 C.2 1 noname 0.0035 17 C15 10.1407 -13.1426 -9.3809 C.3 1 noname -0.0561 18 C16 15.7445 -8.3977 0.7487 C.2 1 noname -0.0322 19 C17 15.2915 -10.2557 -0.8071 C.3 1 noname 0.0185 20 C18 15.0875 -6.0828 0.3217 C.2 1 noname -0.0051 21 C19 9.6316 -13.3385 -10.8148 C.3 1 noname -0.0654 22 C20 15.7044 -7.0507 1.1388 C.2 1 noname -0.0090 23 N1 16.7024 -10.6356 -0.9151 N.3 1 noname -0.3264 24 C21 15.0465 -4.7248 0.7197 C.2 1 noname 0.0853 25 O3 15.9364 -4.2987 1.4918 O.2 1 noname -0.2775 26 N2 14.0394 -3.9237 0.2678 N.3 1 noname -0.1369 27 C22 13.7974 -2.6027 0.5139 C.2 1 noname -0.0021 28 C23 14.5813 -1.7527 1.3249 C.2 1 noname -0.0020 29 C24 12.6544 -2.0687 -0.1140 C.2 1 noname -0.0020 30 C25 14.2073 -0.4097 1.4869 C.2 1 noname 0.0044 31 C26 12.3193 -0.7187 0.0770 C.2 1 noname 0.0044 32 N3 13.0983 0.0613 0.8640 N.2 1 noname -0.2556 33 H1 9.2828 -12.1558 -4.3921 H 1 noname 0.0573 34 H2 8.3279 -10.6598 -4.2721 H 1 noname 0.0573 35 H3 12.3617 -9.3469 -1.6222 H 1 noname 0.0637 36 H4 12.1327 -9.0708 -5.8141 H 1 noname 0.0631 37 H5 7.6598 -11.9177 -6.2661 H 1 noname 0.0290 38 H6 8.4408 -10.3948 -6.7400 H 1 noname 0.0290 39 H7 14.1047 -7.6928 -5.8301 H 1 noname 0.0623 40 H8 10.5727 -11.6147 -7.1380 H 1 noname 0.0267 41 H9 9.7907 -13.1356 -6.6560 H 1 noname 0.0267 42 H10 15.2196 -7.1268 -3.7690 H 1 noname 0.0629 43 H11 8.1747 -12.8966 -8.5289 H 1 noname 0.0266 44 H12 8.9597 -11.3756 -9.0109 H 1 noname 0.0266 45 H13 14.0595 -5.8138 -1.5001 H 1 noname 0.0637 46 H14 11.0866 -12.5996 -9.4089 H 1 noname 0.0264 47 H15 10.3036 -14.1195 -8.9239 H 1 noname 0.0264 48 H16 16.2044 -9.0776 1.3548 H 1 noname 0.0626 49 H17 14.8225 -10.8536 -0.0241 H 1 noname 0.0476 50 H18 14.8135 -10.5006 -1.7541 H 1 noname 0.0476 51 H19 10.3696 -13.8995 -11.3887 H 1 noname 0.0230 52 H20 8.6916 -13.8915 -10.7998 H 1 noname 0.0230 53 H21 9.4726 -12.3675 -11.2847 H 1 noname 0.0230 54 H22 16.1314 -6.7817 2.0268 H 1 noname 0.0630 55 H23 17.0944 -10.0986 -1.6921 H 1 noname 0.1187 56 H24 16.7244 -11.6186 -1.1941 H 1 noname 0.1187 57 H25 13.3974 -4.3587 -0.3130 H 1 noname 0.1374 58 H26 15.4163 -2.0887 1.7999 H 1 noname 0.0655 59 H27 12.0663 -2.6556 -0.7069 H 1 noname 0.0655 60 H28 14.7673 0.2123 2.0709 H 1 noname 0.0839 61 H29 11.4923 -0.3267 -0.3739 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 33 1 9 5 34 1 10 6 9 1 11 6 35 1 12 7 10 2 13 7 36 1 14 8 11 1 15 8 37 1 16 8 38 1 17 9 12 1 18 9 13 2 19 10 13 1 20 10 39 1 21 11 14 1 22 11 40 1 23 11 41 1 24 12 15 2 25 12 16 1 26 13 42 1 27 14 17 1 28 14 43 1 29 14 44 1 30 15 18 1 31 15 19 1 32 16 20 2 33 16 45 1 34 17 21 1 35 17 46 1 36 17 47 1 37 18 22 2 38 18 48 1 39 19 23 1 40 19 49 1 41 19 50 1 42 20 24 1 43 20 22 1 44 21 51 1 45 21 52 1 46 21 53 1 47 22 54 1 48 23 55 1 49 23 56 1 50 24 25 2 51 24 26 1 52 26 27 1 53 26 57 1 54 27 28 2 55 27 29 1 56 28 30 1 57 28 58 1 58 29 31 2 59 29 59 1 60 30 32 2 61 30 60 1 62 31 32 1 63 31 61 1 @SUBSTRUCTURE 1 noname 1