@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3647 39 41 1 SMALL USER_CHARGES @ATOM 1 Br1 1.6824 6.7416 7.2752 Br 1 noname -0.0507 2 C1 1.4874 7.0127 5.4443 C.2 1 noname -0.0249 3 C2 0.8223 6.0548 4.6544 C.2 1 noname -0.0323 4 C3 2.0053 8.1747 4.8434 C.2 1 noname -0.0569 5 C4 0.6603 6.2548 3.2705 C.2 1 noname -0.0232 6 C5 1.8633 8.3738 3.4595 C.2 1 noname -0.0547 7 N1 0.0262 5.2849 2.5605 N.3 1 noname 0.0083 8 C6 1.1992 7.4159 2.6755 C.2 1 noname -0.0551 9 C7 -0.9057 5.4690 1.5846 C.2 1 noname 0.0586 10 N2 -1.3057 6.7160 1.2227 N.2 1 noname -0.2177 11 C8 -1.4897 4.3571 0.9417 C.2 1 noname 0.0045 12 C9 -2.2348 6.9391 0.2658 C.2 1 noname 0.0594 13 C10 -2.4608 4.6101 -0.0551 C.2 1 noname 0.0258 14 C11 -1.1718 3.0172 1.2277 C.2 1 noname 0.0265 15 N3 -2.8018 5.8841 -0.3620 N.2 1 noname -0.2356 16 C12 -3.0808 3.5482 -0.7310 C.2 1 noname 0.0118 17 N4 -1.7979 2.0233 0.5528 N.2 1 noname -0.2543 18 C13 -2.7379 2.2183 -0.4099 C.2 1 noname 0.0405 19 N5 -3.3049 1.1304 -1.0249 N.3 1 noname -0.0977 20 C14 -2.9250 -0.1984 -0.6418 C.3 1 noname 0.0274 21 C15 -4.2820 1.2804 -2.0608 C.3 1 noname -0.0069 22 C16 -3.5431 -0.5873 0.7101 C.3 1 noname 0.0564 23 O1 -3.1992 -1.9312 1.0191 O.3 1 noname -0.3949 24 H1 0.4473 5.2089 5.0864 H 1 noname 0.0651 25 H2 2.4893 8.8778 5.4035 H 1 noname 0.0634 26 H3 2.2462 9.2128 3.0235 H 1 noname 0.0623 27 H4 0.2262 4.3700 2.8106 H 1 noname 0.1357 28 H5 1.1142 7.5649 1.6696 H 1 noname 0.0639 29 H6 -2.5058 7.8911 0.0218 H 1 noname 0.1062 30 H7 -0.4769 2.7802 1.9368 H 1 noname 0.0848 31 H8 -3.7788 3.7473 -1.4479 H 1 noname 0.0679 32 H9 -3.2651 -0.9233 -1.3828 H 1 noname 0.0458 33 H10 -1.8381 -0.2773 -0.5818 H 1 noname 0.0458 34 H11 -4.6300 0.3135 -2.4257 H 1 noname 0.0398 35 H12 -5.1450 1.8275 -1.6798 H 1 noname 0.0398 36 H13 -3.8500 1.8275 -2.9007 H 1 noname 0.0398 37 H14 -3.1702 0.0657 1.4981 H 1 noname 0.0577 38 H15 -4.6281 -0.4992 0.6531 H 1 noname 0.0577 39 H16 -3.5582 -2.2531 1.8732 H 1 noname 0.2100 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 24 1 6 4 6 2 7 4 25 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 26 1 12 7 9 1 13 7 27 1 14 8 28 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 29 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 30 1 26 16 18 1 27 16 31 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 21 1 32 20 22 1 33 20 32 1 34 20 33 1 35 21 34 1 36 21 35 1 37 21 36 1 38 22 23 1 39 22 37 1 40 22 38 1 41 23 39 1 @SUBSTRUCTURE 1 noname 1