@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3633 49 52 1 SMALL USER_CHARGES @ATOM 1 Br1 3.2069 5.7061 4.9023 Br 1 noname -0.0507 2 C1 3.2649 4.9231 3.2143 C.2 1 noname -0.0249 3 C2 2.1538 4.2072 2.7284 C.2 1 noname -0.0324 4 C3 4.4168 5.0482 2.4174 C.2 1 noname -0.0570 5 C4 2.1887 3.6042 1.4564 C.2 1 noname -0.0232 6 C5 4.4548 4.4632 1.1404 C.2 1 noname -0.0547 7 N1 1.0707 2.9523 1.0404 N.3 1 noname 0.0062 8 C6 3.3437 3.7503 0.6594 C.2 1 noname -0.0552 9 C7 1.0116 1.7733 0.3595 C.2 1 noname 0.0482 10 N2 2.1446 1.1024 0.0265 N.2 1 noname -0.2298 11 C8 -0.2393 1.2223 0.0045 C.2 1 noname -0.0021 12 C9 2.1325 -0.0735 -0.6404 C.2 1 noname 0.0520 13 C10 -0.2264 -0.0165 -0.6973 C.2 1 noname 0.0557 14 C11 -1.4754 1.8394 0.3146 C.2 1 noname -0.0008 15 N3 0.9485 -0.6184 -0.9953 N.2 1 noname -0.2400 16 C12 -1.4305 -0.6345 -1.0923 C.2 1 noname 0.0084 17 C13 -2.6605 1.2034 -0.0883 C.2 1 noname -0.0266 18 C14 -2.6476 -0.0044 -0.7822 C.2 1 noname -0.0645 19 C15 -3.9876 1.5655 0.0817 C.2 1 noname -0.0369 20 N4 -3.9207 -0.3734 -1.0402 N.3 1 noname -0.0667 21 C16 -4.7416 0.5605 -0.5162 C.2 1 noname -0.1068 22 C17 -4.3477 -1.5423 -1.7362 C.3 1 noname -0.0610 23 C18 -4.0258 -1.4403 -3.2372 C.3 1 noname -0.0242 24 C19 -4.5478 -2.6773 -3.9861 C.3 1 noname -0.0009 25 N5 -4.0839 -2.7042 -5.3891 N.3 1 noname -0.3092 26 C20 -4.7039 -1.6291 -6.1861 C.3 1 noname -0.0136 27 C21 -4.4210 -4.0072 -5.9901 C.3 1 noname -0.0136 28 H1 1.3137 4.1192 3.3034 H 1 noname 0.0651 29 H2 5.2298 5.5652 2.7554 H 1 noname 0.0634 30 H3 5.2878 4.5612 0.5594 H 1 noname 0.0623 31 H4 0.2246 3.3493 1.2965 H 1 noname 0.1357 32 H5 3.3787 3.3433 -0.2755 H 1 noname 0.0639 33 H6 3.0065 -0.5435 -0.8733 H 1 noname 0.1062 34 H7 -1.5165 2.7255 0.8197 H 1 noname 0.0637 35 H8 -1.4186 -1.5234 -1.5913 H 1 noname 0.0665 36 H9 -4.3417 2.3976 0.5528 H 1 noname 0.0642 37 H10 -5.7617 0.5406 -0.5571 H 1 noname 0.0791 38 H11 -3.8568 -2.4203 -1.3131 H 1 noname 0.0473 39 H12 -5.4278 -1.6703 -1.6271 H 1 noname 0.0473 40 H13 -4.4988 -0.5432 -3.6361 H 1 noname 0.0296 41 H14 -2.9478 -1.3693 -3.3811 H 1 noname 0.0296 42 H15 -4.1689 -3.5632 -3.4731 H 1 noname 0.0430 43 H16 -5.6379 -2.6922 -3.9480 H 1 noname 0.0430 44 H17 -4.3960 -1.7191 -7.2290 H 1 noname 0.0394 45 H18 -5.7920 -1.6900 -6.1300 H 1 noname 0.0394 46 H19 -4.3790 -0.6560 -5.8200 H 1 noname 0.0394 47 H20 -4.0590 -4.0441 -7.0190 H 1 noname 0.0394 48 H21 -3.9430 -4.8091 -5.4270 H 1 noname 0.0394 49 H22 -5.5020 -4.1621 -5.9860 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 30 1 12 7 9 1 13 7 31 1 14 8 32 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 33 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 34 1 26 16 18 1 27 16 35 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 2 32 19 36 1 33 20 22 1 34 20 21 1 35 21 37 1 36 22 23 1 37 22 38 1 38 22 39 1 39 23 24 1 40 23 40 1 41 23 41 1 42 24 25 1 43 24 42 1 44 24 43 1 45 25 26 1 46 25 27 1 47 26 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 @SUBSTRUCTURE 1 noname 1