@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446164 38 40 1 SMALL USER_CHARGES @ATOM 1 O1 6.0166 -7.2405 3.5720 O.2 1 noname -0.2922 2 C1 5.5636 -6.1575 3.1411 C.2 1 noname 0.0279 3 N1 4.3936 -5.7645 3.6631 N.3 1 noname -0.0838 4 C2 6.2405 -5.4455 2.1272 C.2 1 noname 0.0323 5 C3 7.3545 -5.9054 1.4303 C.2 1 noname 0.0000 6 C4 5.9575 -4.2015 1.5472 C.2 1 noname 0.0550 7 N2 7.6634 -4.9974 0.4893 N.3 1 noname -0.0145 8 N3 7.9964 -7.0683 1.6403 N.3 1 noname -0.1244 9 N4 6.8424 -3.9995 0.5533 N.2 1 noname -0.3387 10 C5 4.9875 -3.2315 1.8823 C.2 1 noname -0.0221 11 C6 8.7204 -5.0773 -0.4575 C.3 1 noname -0.0077 12 C7 4.2605 -2.5895 0.8583 C.2 1 noname -0.0141 13 C8 4.7765 -2.8334 3.2203 C.2 1 noname -0.0231 14 C9 9.7133 -3.9283 -0.2435 C.3 1 noname 0.0610 15 C10 3.3075 -1.5955 1.1604 C.2 1 noname -0.0315 16 C11 3.8295 -1.8454 3.5353 C.2 1 noname -0.0372 17 O2 10.7692 -4.0353 -1.1884 O.3 1 noname -0.3945 18 C12 3.0864 -1.2224 2.5143 C.2 1 noname -0.0280 19 C13 2.5694 -0.9664 0.1364 C.2 1 noname -0.0464 20 C14 2.1324 -0.2294 2.8184 C.2 1 noname -0.0454 21 C15 1.6204 0.0215 0.4515 C.2 1 noname -0.0569 22 C16 1.4024 0.3885 1.7885 C.2 1 noname -0.0568 23 H1 3.9536 -4.9635 3.3451 H 1 noname 0.1274 24 H2 3.9736 -6.3054 4.3501 H 1 noname 0.1274 25 H3 7.6904 -7.6663 2.3423 H 1 noname 0.1256 26 H4 8.7613 -7.3093 1.0954 H 1 noname 0.1256 27 H5 8.3033 -5.0073 -1.4624 H 1 noname 0.0514 28 H6 9.2573 -6.0232 -0.3684 H 1 noname 0.0514 29 H7 4.4214 -2.8524 -0.1175 H 1 noname 0.0636 30 H8 5.3174 -3.2554 3.9763 H 1 noname 0.0629 31 H9 9.2063 -2.9723 -0.3774 H 1 noname 0.0580 32 H10 10.1242 -3.9823 0.7645 H 1 noname 0.0580 33 H11 3.6914 -1.5794 4.5123 H 1 noname 0.0629 34 H12 11.4471 -3.3303 -1.1183 H 1 noname 0.2100 35 H13 2.7174 -1.2224 -0.8414 H 1 noname 0.0629 36 H14 1.9644 0.0495 3.7864 H 1 noname 0.0629 37 H15 1.0894 0.4725 -0.2934 H 1 noname 0.0622 38 H16 0.7124 1.1055 2.0135 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 23 1 5 3 24 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 25 1 15 8 26 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 27 1 20 11 28 1 21 12 15 1 22 12 29 1 23 13 16 2 24 13 30 1 25 14 17 1 26 14 31 1 27 14 32 1 28 15 18 1 29 15 19 2 30 16 18 1 31 16 33 1 32 17 34 1 33 18 20 2 34 19 21 1 35 19 35 1 36 20 22 1 37 20 36 1 38 21 22 2 39 21 37 1 40 22 38 1 @SUBSTRUCTURE 1 noname 1