@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445950 44 46 1 SMALL USER_CHARGES @ATOM 1 Br1 8.4766 -3.2611 0.0000 Br 1 noname -0.0431 2 C1 9.2596 -4.9261 0.3560 C.2 1 noname 0.1062 3 C2 10.6805 -4.9710 0.4351 C.2 1 noname 0.0955 4 C3 8.5275 -6.1330 0.4680 C.2 1 noname 0.0307 5 O1 11.3824 -3.9370 0.3391 O.2 1 noname -0.2742 6 N1 11.2925 -6.1860 0.6161 N.3 1 noname 0.0742 7 N2 7.1464 -6.2170 0.4561 N.3 1 noname 0.0496 8 C4 9.2934 -7.3130 0.6771 C.2 1 noname 0.0476 9 N3 10.6044 -7.2590 0.7342 N.2 1 noname -0.2552 10 C5 12.7134 -6.3099 0.6822 C.3 1 noname 0.0290 11 N4 6.3724 -5.2439 0.8322 N.2 1 noname -0.2139 12 C6 6.3334 -7.2569 0.1431 C.2 1 noname 0.0230 13 C7 13.3813 -6.0519 -0.6807 C.3 1 noname -0.0339 14 N5 5.1203 -5.5659 0.8192 N.2 1 noname -0.1374 15 C8 5.0323 -6.8329 0.4052 C.2 1 noname 0.0847 16 C9 6.6763 -8.5479 -0.4827 C.3 1 noname 0.0375 17 C10 12.8753 -7.0489 -1.7416 C.3 1 noname -0.0266 18 C11 3.8222 -7.5348 0.2632 C.2 1 noname 0.1454 19 C12 13.5172 -6.8328 -3.0526 C.2 1 noname -0.0549 20 O2 3.8042 -8.7258 -0.1206 O.2 1 noname -0.2825 21 C13 2.5431 -6.8868 0.5772 C.3 1 noname 0.0008 22 C14 14.3702 -7.8088 -3.6075 C.2 1 noname -0.0572 23 C15 13.2721 -5.6468 -3.7735 C.2 1 noname -0.0572 24 C16 14.9712 -7.6007 -4.8605 C.2 1 noname -0.0605 25 C17 13.8711 -5.4367 -5.0275 C.2 1 noname -0.0605 26 C18 14.7221 -6.4137 -5.5704 C.2 1 noname -0.0616 27 H1 8.8424 -8.2129 0.8301 H 1 noname 0.0874 28 H2 12.9864 -7.3159 1.0072 H 1 noname 0.0456 29 H3 13.1084 -5.6029 1.4152 H 1 noname 0.0456 30 H4 14.4603 -6.1668 -0.5627 H 1 noname 0.0284 31 H5 13.1733 -5.0288 -0.9977 H 1 noname 0.0284 32 H6 5.9612 -8.7769 -1.2727 H 1 noname 0.0294 33 H7 7.6602 -8.5149 -0.9437 H 1 noname 0.0294 34 H8 6.6442 -9.3389 0.2672 H 1 noname 0.0294 35 H9 11.7953 -6.9388 -1.8576 H 1 noname 0.0316 36 H10 13.0742 -8.0608 -1.3816 H 1 noname 0.0316 37 H11 1.7211 -7.5837 0.4063 H 1 noname 0.0314 38 H12 2.5341 -6.5767 1.6223 H 1 noname 0.0314 39 H13 2.4061 -6.0127 -0.0606 H 1 noname 0.0314 40 H14 14.5571 -8.6747 -3.0985 H 1 noname 0.0625 41 H15 12.6521 -4.9327 -3.3865 H 1 noname 0.0625 42 H16 15.5881 -8.3107 -5.2554 H 1 noname 0.0622 43 H17 13.6881 -4.5757 -5.5424 H 1 noname 0.0622 44 H18 15.1561 -6.2626 -6.4814 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 9 2 13 8 27 1 14 10 13 1 15 10 28 1 16 10 29 1 17 11 14 2 18 12 15 2 19 12 16 1 20 13 17 1 21 13 30 1 22 13 31 1 23 14 15 1 24 15 18 1 25 16 32 1 26 16 33 1 27 16 34 1 28 17 19 1 29 17 35 1 30 17 36 1 31 18 20 2 32 18 21 1 33 19 22 2 34 19 23 1 35 21 37 1 36 21 38 1 37 21 39 1 38 22 24 1 39 22 40 1 40 23 25 2 41 23 41 1 42 24 26 2 43 24 42 1 44 25 26 1 45 25 43 1 46 26 44 1 @SUBSTRUCTURE 1 noname 1