@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3708 47 49 1 SMALL USER_CHARGES @ATOM 1 Br1 -3.3876 7.2306 7.3201 Br 1 noname -0.0507 2 C1 -2.5827 6.9346 5.6672 C.2 1 noname -0.0249 3 C2 -3.1068 5.9657 4.7902 C.2 1 noname -0.0323 4 C3 -1.4478 7.6776 5.2902 C.2 1 noname -0.0570 5 C4 -2.5008 5.7418 3.5393 C.2 1 noname -0.0232 6 C5 -0.8389 7.4507 4.0443 C.2 1 noname -0.0547 7 N1 -2.9978 4.8009 2.7054 N.3 1 noname 0.0078 8 C6 -1.3619 6.4828 3.1714 C.2 1 noname -0.0552 9 C7 -3.9289 5.0439 1.7445 C.2 1 noname 0.0600 10 N2 -4.4209 6.2990 1.5685 N.2 1 noname -0.2180 11 C8 -4.3979 3.9990 0.9185 C.2 1 noname 0.0184 12 C9 -5.3490 6.5950 0.6306 C.2 1 noname 0.0598 13 C10 -5.3699 4.3380 -0.0533 C.2 1 noname 0.0104 14 C11 -3.9510 2.6651 1.0176 C.2 1 noname -0.0011 15 N3 -5.8150 5.6111 -0.1712 N.2 1 noname -0.2370 16 C12 -5.8670 3.3311 -0.8972 C.2 1 noname 0.0390 17 C13 -4.4800 1.6962 0.1487 C.2 1 noname 0.0346 18 N4 -5.4111 2.0612 -0.7692 N.2 1 noname -0.2509 19 N5 -4.0521 0.4202 0.2337 N.3 1 noname -0.1072 20 C14 -4.5281 -0.6106 -0.6171 C.3 1 noname 0.0142 21 C15 -3.8292 -1.9355 -0.2741 C.3 1 noname 0.0110 22 N6 -2.3553 -1.8054 -0.1960 N.3 1 noname -0.3027 23 C16 -1.7874 -3.0613 0.3409 C.3 1 noname 0.0212 24 C17 -1.7853 -1.4964 -1.5240 C.3 1 noname -0.0132 25 C18 -0.3085 -2.9092 0.7259 C.3 1 noname 0.0559 26 O1 0.1134 -4.0631 1.4400 O.3 1 noname -0.3949 27 H1 -3.9298 5.4218 5.0553 H 1 noname 0.0651 28 H2 -1.0579 8.3826 5.9173 H 1 noname 0.0634 29 H3 -0.0150 7.9887 3.7744 H 1 noname 0.0623 30 H4 -2.6699 3.8950 2.8055 H 1 noname 0.1357 31 H5 -0.9150 6.3209 2.2685 H 1 noname 0.0639 32 H6 -5.6930 7.5490 0.5297 H 1 noname 0.1062 33 H7 -3.2500 2.3972 1.7096 H 1 noname 0.0664 34 H8 -6.5690 3.5522 -1.6051 H 1 noname 0.0863 35 H9 -3.3791 0.1953 0.8947 H 1 noname 0.1296 36 H10 -5.6041 -0.7355 -0.4781 H 1 noname 0.0445 37 H11 -4.3382 -0.3535 -1.6590 H 1 noname 0.0445 38 H12 -4.2092 -2.2624 0.6948 H 1 noname 0.0443 39 H13 -4.1002 -2.6854 -1.0200 H 1 noname 0.0443 40 H14 -2.3294 -3.3422 1.2449 H 1 noname 0.0454 41 H15 -1.8894 -3.8672 -0.3889 H 1 noname 0.0454 42 H16 -0.7044 -1.3873 -1.4549 H 1 noname 0.0394 43 H17 -2.0214 -2.2913 -2.2329 H 1 noname 0.0394 44 H18 -2.1884 -0.5554 -1.8959 H 1 noname 0.0394 45 H19 0.3054 -2.8042 -0.1669 H 1 noname 0.0576 46 H20 -0.1845 -2.0302 1.3590 H 1 noname 0.0576 47 H21 1.0503 -4.0401 1.7280 H 1 noname 0.2100 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 29 1 12 7 9 1 13 7 30 1 14 8 31 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 32 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 33 1 26 16 18 1 27 16 34 1 28 17 19 1 29 17 18 2 30 19 20 1 31 19 35 1 32 20 21 1 33 20 36 1 34 20 37 1 35 21 22 1 36 21 38 1 37 21 39 1 38 22 23 1 39 22 24 1 40 23 25 1 41 23 40 1 42 23 41 1 43 24 42 1 44 24 43 1 45 24 44 1 46 25 26 1 47 25 45 1 48 25 46 1 49 26 47 1 @SUBSTRUCTURE 1 noname 1