@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4277 29 30 1 SMALL USER_CHARGES @ATOM 1 N1 10.9738 -4.9232 -1.8653 N.1 1 noname -0.1813 2 C1 10.9808 -4.0432 -1.1203 C.1 1 noname 0.0756 3 C2 11.0038 -3.0422 -0.2813 C.2 1 noname 0.0479 4 C3 12.1897 -2.2412 -0.2343 C.2 1 noname 0.0411 5 C4 9.8258 -2.7062 0.4196 C.2 1 noname 0.0017 6 N2 12.2266 -1.1722 0.5207 N.2 1 noname -0.2620 7 C5 13.4126 -2.5252 -1.0392 C.3 1 noname 0.1750 8 C6 8.6607 -3.5112 0.5846 C.2 1 noname -0.0356 9 C7 13.4715 -1.6972 -2.1212 C.1 1 noname 0.0781 10 C8 14.5755 -2.4121 -0.3322 C.1 1 noname 0.0781 11 C9 7.4047 -2.8611 0.6947 C.2 1 noname -0.0275 12 C10 8.6897 -4.9311 0.5977 C.2 1 noname -0.0371 13 N3 13.5255 -1.0221 -3.0491 N.1 1 noname -0.1868 14 N4 15.5675 -2.3311 0.2417 N.1 1 noname -0.1868 15 C11 6.2327 -3.6331 0.6367 C.2 1 noname -0.0329 16 C12 7.5057 -5.6990 0.6277 C.2 1 noname -0.0402 17 C13 6.2797 -5.0220 0.5997 C.2 1 noname -0.0875 18 C14 4.8977 -3.2660 0.5458 C.2 1 noname -0.0373 19 N5 5.0297 -5.4950 0.4918 N.3 1 noname -0.0775 20 C15 4.1767 -4.4540 0.4408 C.2 1 noname -0.1116 21 H1 9.7527 -1.7512 0.7746 H 1 noname 0.0643 22 H2 11.4936 -0.9202 1.0487 H 1 noname 0.1873 23 H3 13.4106 -3.5441 -1.4212 H 1 noname 0.0690 24 H4 7.3297 -1.8371 0.7187 H 1 noname 0.0635 25 H5 9.5796 -5.4330 0.5897 H 1 noname 0.0629 26 H6 7.5446 -6.7219 0.6228 H 1 noname 0.0642 27 H7 4.5227 -2.3180 0.5188 H 1 noname 0.0642 28 H8 4.7877 -6.4299 0.4219 H 1 noname 0.1522 29 H9 3.1677 -4.5239 0.3218 H 1 noname 0.0789 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 3 5 2 5 4 6 2 6 4 7 1 7 5 8 1 8 5 21 1 9 6 22 1 10 7 9 1 11 7 10 1 12 7 23 1 13 8 11 2 14 8 12 1 15 9 13 3 16 10 14 3 17 11 15 1 18 11 24 1 19 12 16 2 20 12 25 1 21 15 17 2 22 15 18 1 23 16 17 1 24 16 26 1 25 17 19 1 26 18 20 2 27 18 27 1 28 19 20 1 29 19 28 1 30 20 29 1 @SUBSTRUCTURE 1 noname 1