@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442816 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 20.0782 -0.3483 6.7198 O.2 1 noname -0.2586 2 C1 19.8401 -1.1552 5.8298 C.2 1 noname 0.0871 3 O2 18.5701 -1.4662 5.5498 O.3 1 noname -0.2100 4 C2 20.8701 -1.7512 5.1218 C.2 1 noname 0.0015 5 C3 17.5040 -0.8401 6.2639 C.3 1 noname 0.0457 6 C4 20.6030 -2.4802 3.9418 C.2 1 noname 0.0087 7 C5 22.2101 -1.6501 5.5579 C.2 1 noname -0.0038 8 C6 21.6350 -3.1072 3.2088 C.2 1 noname -0.0212 9 C7 23.2491 -2.2581 4.8369 C.2 1 noname -0.0380 10 C8 21.3440 -3.8221 2.0179 C.2 1 noname -0.0156 11 C9 22.9640 -2.9801 3.6679 C.2 1 noname -0.0207 12 C10 20.4299 -4.9091 1.9729 C.2 1 noname -0.0129 13 C11 21.9730 -3.4071 0.8209 C.2 1 noname 0.0035 14 C12 20.1519 -5.5241 0.7359 C.2 1 noname -0.0322 15 C13 19.7619 -5.4771 3.1660 C.3 1 noname 0.0185 16 C14 21.6989 -4.0270 -0.4180 C.2 1 noname -0.0051 17 C15 20.7748 -5.0910 -0.4429 C.2 1 noname -0.0090 18 N1 18.3308 -5.1630 3.1391 N.3 1 noname -0.3264 19 C16 22.3329 -3.5810 -1.6010 C.2 1 noname 0.0853 20 O3 23.4599 -3.0419 -1.5099 O.2 1 noname -0.2775 21 N2 21.6998 -3.7329 -2.7990 N.3 1 noname -0.1369 22 C17 22.1058 -3.3789 -4.0530 C.2 1 noname -0.0021 23 C18 23.3338 -2.7608 -4.3839 C.2 1 noname -0.0020 24 C19 21.1978 -3.6658 -5.0899 C.2 1 noname -0.0020 25 C20 23.6138 -2.4477 -5.7229 C.2 1 noname 0.0044 26 C21 21.5207 -3.3358 -6.4149 C.2 1 noname 0.0044 27 N3 22.7077 -2.7427 -6.6879 N.2 1 noname -0.2556 28 H1 16.5529 -1.2301 5.8999 H 1 noname 0.0536 29 H2 17.5920 -1.0531 7.3310 H 1 noname 0.0536 30 H3 17.5320 0.2388 6.1049 H 1 noname 0.0536 31 H4 19.6390 -2.5522 3.6078 H 1 noname 0.0637 32 H5 22.4350 -1.1301 6.4079 H 1 noname 0.0631 33 H6 24.2120 -2.1761 5.1630 H 1 noname 0.0623 34 H7 23.7320 -3.4181 3.1549 H 1 noname 0.0629 35 H8 22.6310 -2.6240 0.8459 H 1 noname 0.0637 36 H9 19.4938 -6.3031 0.6930 H 1 noname 0.0626 37 H10 20.1848 -5.0980 4.0940 H 1 noname 0.0476 38 H11 19.8848 -6.5610 3.1701 H 1 noname 0.0476 39 H12 20.5547 -5.5670 -1.3199 H 1 noname 0.0630 40 H13 17.9287 -5.5390 4.0001 H 1 noname 0.1187 41 H14 18.2487 -4.1450 3.1941 H 1 noname 0.1187 42 H15 20.8258 -4.1499 -2.7519 H 1 noname 0.1374 43 H16 24.0258 -2.5337 -3.6729 H 1 noname 0.0655 44 H17 20.3027 -4.1118 -4.8859 H 1 noname 0.0655 45 H18 24.4957 -2.0007 -5.9719 H 1 noname 0.0839 46 H19 20.8667 -3.5418 -7.1699 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 28 1 8 5 29 1 9 5 30 1 10 6 8 1 11 6 31 1 12 7 9 2 13 7 32 1 14 8 10 1 15 8 11 2 16 9 11 1 17 9 33 1 18 10 12 2 19 10 13 1 20 11 34 1 21 12 14 1 22 12 15 1 23 13 16 2 24 13 35 1 25 14 17 2 26 14 36 1 27 15 18 1 28 15 37 1 29 15 38 1 30 16 19 1 31 16 17 1 32 17 39 1 33 18 40 1 34 18 41 1 35 19 20 2 36 19 21 1 37 21 22 1 38 21 42 1 39 22 23 2 40 22 24 1 41 23 25 1 42 23 43 1 43 24 26 2 44 24 44 1 45 25 27 2 46 25 45 1 47 26 27 1 48 26 46 1 @SUBSTRUCTURE 1 noname 1