@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3348 40 42 1 SMALL USER_CHARGES @ATOM 1 N1 3.2231 1.3929 0.6092 N.2 1 noname -0.2264 2 C1 2.1251 2.1879 0.6622 C.2 1 noname 0.0552 3 C2 3.1381 0.0509 0.4582 C.2 1 noname 0.0578 4 N2 2.2780 3.5250 0.8103 N.3 1 noname -0.0981 5 C3 0.8460 1.6069 0.5573 C.2 1 noname -0.0044 6 N3 1.9210 -0.5290 0.3543 N.2 1 noname -0.2432 7 C4 3.5510 4.1510 0.9113 C.3 1 noname 0.0266 8 C5 0.7809 0.2020 0.3983 C.2 1 noname 0.0234 9 C6 -0.3620 2.3300 0.5963 C.2 1 noname 0.0246 10 C7 3.3939 5.6131 1.0094 C.2 1 noname -0.0517 11 C8 -0.4611 -0.4439 0.2853 C.2 1 noname 0.0083 12 N4 -1.5441 1.6740 0.4824 N.2 1 noname -0.2578 13 C9 2.8109 6.3312 -0.0555 C.2 1 noname -0.0600 14 C10 3.8309 6.3142 2.1514 C.2 1 noname -0.0836 15 C11 -1.6311 0.3301 0.3304 C.2 1 noname 0.0377 16 C12 2.6638 7.7293 0.0145 C.2 1 noname -0.0322 17 C13 3.6878 7.7103 2.2275 C.2 1 noname -0.0625 18 N5 -2.8362 -0.2418 0.2244 N.3 1 noname -0.1172 19 N6 2.1018 8.4083 -1.0174 N.3 1 noname -0.1395 20 C14 3.1058 8.4163 1.1615 C.2 1 noname -0.0679 21 C15 0.7017 8.2894 -1.2584 C.3 1 noname -0.0087 22 C16 2.9217 9.2274 -1.8494 C.3 1 noname -0.0087 23 H1 3.9841 -0.5180 0.4213 H 1 noname 0.1062 24 H2 1.4870 4.0830 0.8443 H 1 noname 0.1300 25 H3 4.1450 3.9191 0.0244 H 1 noname 0.0482 26 H4 4.0709 3.7611 1.7894 H 1 noname 0.0482 27 H5 -0.3620 3.3451 0.7084 H 1 noname 0.0848 28 H6 -0.5111 -1.4569 0.1704 H 1 noname 0.0679 29 H7 2.4949 5.8312 -0.8885 H 1 noname 0.0642 30 H8 4.2569 5.8102 2.9295 H 1 noname 0.0626 31 H9 4.0078 8.2113 3.0565 H 1 noname 0.0623 32 H10 -2.9133 -1.2018 0.1155 H 1 noname 0.1257 33 H11 -3.6343 0.3082 0.2565 H 1 noname 0.1257 34 H12 3.0037 9.4304 1.2216 H 1 noname 0.0639 35 H13 0.3957 8.9034 -2.1064 H 1 noname 0.0398 36 H14 0.4456 7.2504 -1.4754 H 1 noname 0.0398 37 H15 0.1466 8.6164 -0.3773 H 1 noname 0.0398 38 H16 2.3347 9.6895 -2.6434 H 1 noname 0.0398 39 H17 3.3837 10.0184 -1.2563 H 1 noname 0.0398 40 H18 3.7047 8.6204 -2.3063 H 1 noname 0.0398 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 23 1 7 4 7 1 8 4 24 1 9 5 8 1 10 5 9 2 11 6 8 1 12 7 10 1 13 7 25 1 14 7 26 1 15 8 11 2 16 9 12 1 17 9 27 1 18 10 13 2 19 10 14 1 20 11 15 1 21 11 28 1 22 12 15 2 23 13 16 1 24 13 29 1 25 14 17 2 26 14 30 1 27 15 18 1 28 16 19 1 29 16 20 2 30 17 20 1 31 17 31 1 32 18 32 1 33 18 33 1 34 19 21 1 35 19 22 1 36 20 34 1 37 21 35 1 38 21 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 @SUBSTRUCTURE 1 noname 1