@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3614 31 33 1 SMALL USER_CHARGES @ATOM 1 Br1 5.6429 3.9654 -1.3205 Br 1 noname -0.0507 2 C1 4.4439 4.1224 0.0944 C.2 1 noname -0.0249 3 C2 3.1439 3.5925 -0.0185 C.2 1 noname -0.0323 4 C3 4.8319 4.7715 1.2824 C.2 1 noname -0.0569 5 C4 2.2359 3.7055 1.0514 C.2 1 noname -0.0232 6 C5 3.9248 4.8895 2.3494 C.2 1 noname -0.0547 7 N1 0.9849 3.2056 0.9355 N.3 1 noname 0.0086 8 C6 2.6278 4.3606 2.2334 C.2 1 noname -0.0551 9 C7 0.6388 1.9326 1.2646 C.2 1 noname 0.0625 10 N2 1.5678 1.0677 1.7506 N.2 1 noname -0.2153 11 C8 -0.6891 1.4887 1.1056 C.2 1 noname 0.0202 12 C9 1.2718 -0.2081 2.0906 C.2 1 noname 0.0682 13 C10 -0.9721 0.1507 1.4676 C.2 1 noname 0.0637 14 C11 -1.7451 2.2817 0.6137 C.2 1 noname 0.0021 15 N3 0.0047 -0.6541 1.9456 N.2 1 noname -0.2067 16 N4 -2.2301 -0.3331 1.3347 N.2 1 noname -0.1817 17 C12 -3.0362 1.7448 0.4897 C.2 1 noname 0.0153 18 C13 -3.2641 0.4098 0.8617 C.2 1 noname 0.0725 19 O1 -4.5172 -0.1040 0.7378 O.3 1 noname -0.2426 20 C14 -4.7622 -1.4639 1.1038 C.3 1 noname 0.0440 21 H1 2.8539 3.1195 -0.8764 H 1 noname 0.0651 22 H2 5.7708 5.1595 1.3774 H 1 noname 0.0634 23 H3 4.2078 5.3596 3.2094 H 1 noname 0.0623 24 H4 0.2948 3.7946 0.5966 H 1 noname 0.1357 25 H5 1.9737 4.4486 3.0115 H 1 noname 0.0639 26 H6 1.9977 -0.8261 2.4536 H 1 noname 0.1062 27 H7 -1.5821 3.2527 0.3417 H 1 noname 0.0632 28 H8 -3.8012 2.3178 0.1338 H 1 noname 0.0667 29 H9 -5.8152 -1.6919 0.9349 H 1 noname 0.0535 30 H10 -4.1522 -2.1339 0.4959 H 1 noname 0.0535 31 H11 -4.5312 -1.6179 2.1589 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 21 1 6 4 6 2 7 4 22 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 23 1 12 7 9 1 13 7 24 1 14 8 25 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 26 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 27 1 26 16 18 1 27 17 18 2 28 17 28 1 29 18 19 1 30 19 20 1 31 20 29 1 32 20 30 1 33 20 31 1 @SUBSTRUCTURE 1 noname 1