@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3796 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 3.2201 1.4786 1.2175 O.3 1 noname -0.2730 2 C1 2.7911 2.2697 0.1976 C.2 1 noname -0.0002 3 C2 2.6811 1.7066 2.5206 C.3 1 noname 0.0424 4 C3 1.5260 2.0787 -0.4123 C.2 1 noname 0.0033 5 C4 3.6461 3.2977 -0.2373 C.2 1 noname -0.0320 6 N1 0.6950 1.0587 -0.0283 N.3 1 noname -0.0163 7 C5 1.1450 2.9517 -1.4563 C.2 1 noname -0.0462 8 C6 3.2500 4.1557 -1.2753 C.2 1 noname -0.0761 9 C7 -0.6309 1.1007 0.2187 C.2 1 noname -0.0469 10 C8 1.0639 -0.2272 0.1687 C.2 1 noname -0.0315 11 C9 1.9970 3.9838 -1.8832 C.2 1 noname -0.0725 12 C10 -1.0340 -0.1881 0.5627 C.2 1 noname 0.0114 13 C11 -1.5630 2.1578 0.2057 C.2 1 noname -0.0303 14 N2 0.0249 -1.0041 0.5277 N.2 1 noname -0.2286 15 C12 -2.3680 -0.4791 0.8858 C.2 1 noname -0.0105 16 C13 -2.9070 1.8809 0.5268 C.2 1 noname -0.0469 17 C14 -3.3071 0.5708 0.8639 C.2 1 noname -0.0439 18 H1 3.1331 0.9997 3.2166 H 1 noname 0.0535 19 H2 2.9091 2.7217 2.8516 H 1 noname 0.0535 20 H3 1.5991 1.5597 2.5236 H 1 noname 0.0535 21 H4 4.5560 3.4258 0.2067 H 1 noname 0.0650 22 H5 0.2459 2.8288 -1.9232 H 1 noname 0.0643 23 H6 3.8710 4.9028 -1.5862 H 1 noname 0.0623 24 H7 2.0159 -0.5801 0.0547 H 1 noname 0.1019 25 H8 1.7079 4.6048 -2.6402 H 1 noname 0.0623 26 H9 -1.2760 3.1078 -0.0271 H 1 noname 0.0643 27 H10 -2.6491 -1.4281 1.1338 H 1 noname 0.0645 28 H11 -3.5951 2.6349 0.5198 H 1 noname 0.0623 29 H12 -4.2831 0.3819 1.0949 H 1 noname 0.0623 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 18 1 6 3 19 1 7 3 20 1 8 4 6 1 9 4 7 1 10 5 8 2 11 5 21 1 12 6 9 1 13 6 10 1 14 7 11 2 15 7 22 1 16 8 11 1 17 8 23 1 18 9 12 2 19 9 13 1 20 10 14 2 21 10 24 1 22 11 25 1 23 12 15 1 24 12 14 1 25 13 16 2 26 13 26 1 27 15 17 2 28 15 27 1 29 16 17 1 30 16 28 1 31 17 29 1 @SUBSTRUCTURE 1 noname 1