@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4076 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 3.2235 0.6963 -2.1772 O.2 1 noname -0.2732 2 C1 2.4845 1.2694 -1.3422 C.2 1 noname 0.1071 3 N1 1.5374 0.5404 -0.6491 N.3 1 noname -0.1005 4 C2 2.6394 2.6665 -1.1171 C.2 1 noname 0.0433 5 C3 0.7213 1.1545 0.2789 C.2 1 noname 0.0592 6 C4 1.3924 -0.8705 -0.8871 C.3 1 noname 0.0098 7 C5 3.6044 3.4345 -1.8081 C.2 1 noname -0.0361 8 C6 1.8064 3.2865 -0.1731 C.2 1 noname 0.0152 9 N2 -0.2136 0.4485 0.9639 N.2 1 noname -0.2008 10 C7 0.8423 2.5386 0.5299 C.2 1 noname 0.0155 11 C8 2.0203 -1.6924 0.2489 C.3 1 noname -0.0515 12 C9 4.9814 3.2286 -1.5771 C.2 1 noname -0.0369 13 C10 3.2034 4.4226 -2.7341 C.2 1 noname -0.0369 14 C11 -1.0377 1.0046 1.8830 C.2 1 noname 0.0902 15 C12 -0.0177 3.1076 1.4830 C.2 1 noname 0.0266 16 C13 5.9403 3.9996 -2.2581 C.2 1 noname -0.0545 17 C14 4.1623 5.1916 -3.4140 C.2 1 noname -0.0545 18 N3 -0.9227 2.3317 2.1240 N.2 1 noname -0.2278 19 N4 -1.9777 0.3296 2.5911 N.3 1 noname 0.0325 20 C15 5.5313 4.9817 -3.1750 C.2 1 noname -0.0509 21 C16 -2.3068 -0.9943 2.5721 C.2 1 noname -0.0102 22 C17 -1.7088 -1.9912 1.7671 C.2 1 noname -0.0206 23 C18 -3.3418 -1.3722 3.4492 C.2 1 noname -0.0206 24 C19 -2.1548 -3.3192 1.8612 C.2 1 noname -0.0032 25 C20 -3.7549 -2.7122 3.5102 C.2 1 noname -0.0032 26 N5 -3.1539 -3.6352 2.7212 N.2 1 noname -0.2760 27 H1 0.3353 -1.1294 -0.9770 H 1 noname 0.0437 28 H2 1.8753 -1.1734 -1.8180 H 1 noname 0.0437 29 H3 1.8983 4.2886 0.0089 H 1 noname 0.0638 30 H4 1.9053 -2.7544 0.0309 H 1 noname 0.0244 31 H5 3.0813 -1.4554 0.3269 H 1 noname 0.0244 32 H6 1.5303 -1.4684 1.1960 H 1 noname 0.0244 33 H7 5.2943 2.5176 -0.9130 H 1 noname 0.0629 34 H8 2.2113 4.5866 -2.9180 H 1 noname 0.0629 35 H9 0.0322 4.1047 1.6990 H 1 noname 0.0848 36 H10 6.9343 3.8467 -2.0850 H 1 noname 0.0622 37 H11 3.8653 5.9047 -4.0810 H 1 noname 0.0622 38 H12 -2.4888 0.8767 3.2071 H 1 noname 0.1373 39 H13 6.2272 5.5407 -3.6690 H 1 noname 0.0622 40 H14 -0.9578 -1.7752 1.1172 H 1 noname 0.0655 41 H15 -3.7959 -0.6782 4.0452 H 1 noname 0.0655 42 H16 -1.7289 -4.0442 1.2852 H 1 noname 0.0839 43 H17 -4.5029 -2.9911 4.1443 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 27 1 12 6 28 1 13 7 12 2 14 7 13 1 15 8 10 1 16 8 29 1 17 9 14 1 18 10 15 2 19 11 30 1 20 11 31 1 21 11 32 1 22 12 16 1 23 12 33 1 24 13 17 2 25 13 34 1 26 14 18 2 27 14 19 1 28 15 18 1 29 15 35 1 30 16 20 2 31 16 36 1 32 17 20 1 33 17 37 1 34 19 21 1 35 19 38 1 36 20 39 1 37 21 22 2 38 21 23 1 39 22 24 1 40 22 40 1 41 23 25 2 42 23 41 1 43 24 26 2 44 24 42 1 45 25 26 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1