@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3755 52 55 1 SMALL USER_CHARGES @ATOM 1 Br1 4.1999 -1.2497 -3.6631 Br 1 noname -0.0507 2 C1 2.3719 -0.9257 -3.5230 C.2 1 noname -0.0249 3 C2 1.8859 -0.0237 -2.5569 C.2 1 noname -0.0323 4 C3 1.4699 -1.5786 -4.3849 C.2 1 noname -0.0569 5 C4 0.4999 0.2203 -2.4369 C.2 1 noname -0.0232 6 C5 0.0919 -1.3266 -4.2818 C.2 1 noname -0.0547 7 N1 -0.0211 1.0973 -1.5409 N.3 1 noname 0.0079 8 C6 -0.3890 -0.4266 -3.3158 C.2 1 noname -0.0551 9 C7 0.3298 1.2193 -0.2339 C.2 1 noname 0.0487 10 N2 1.2767 0.4284 0.3421 N.2 1 noname -0.2557 11 C8 -0.2951 2.1714 0.5890 C.2 1 noname -0.0161 12 C9 1.6336 0.5265 1.6491 C.2 1 noname 0.0533 13 C10 0.0787 2.2575 1.9281 C.2 1 noname 0.0955 14 C11 -1.2742 3.1384 0.3901 C.2 1 noname -0.0190 15 N3 1.0306 1.4465 2.4441 N.2 1 noname -0.2447 16 N4 -0.6252 3.2315 2.5411 N.3 1 noname 0.0047 17 C12 -1.4562 3.7734 1.6231 C.2 1 noname -0.0775 18 C13 -2.0122 3.5224 -0.7437 C.2 1 noname -0.0340 19 C14 -0.4803 3.6225 3.9061 C.3 1 noname -0.0373 20 C15 -2.3982 4.8084 1.7592 C.2 1 noname -0.0424 21 C16 -2.9513 4.5635 -0.6116 C.2 1 noname -0.0530 22 C17 0.1915 5.0035 4.0201 C.3 1 noname 0.0144 23 C18 -3.1442 5.2015 0.6313 C.2 1 noname -0.0508 24 N5 1.3784 5.0955 3.1382 N.3 1 noname -0.3022 25 C19 1.7053 6.5065 2.8393 C.3 1 noname -0.0046 26 C20 2.5353 4.3886 3.7322 C.3 1 noname -0.0046 27 C21 0.7893 7.0456 1.7314 C.3 1 noname -0.0524 28 C22 3.5432 3.9877 2.6473 C.3 1 noname -0.0524 29 H1 2.5388 0.4613 -1.9399 H 1 noname 0.0651 30 H2 1.8089 -2.2335 -5.0898 H 1 noname 0.0634 31 H3 -0.5600 -1.7965 -4.9098 H 1 noname 0.0623 32 H4 -0.7471 1.6553 -1.8538 H 1 noname 0.1357 33 H5 -1.3921 -0.2475 -3.2518 H 1 noname 0.0639 34 H6 2.3505 -0.0883 2.0321 H 1 noname 0.1062 35 H7 -1.8783 3.0645 -1.6446 H 1 noname 0.0629 36 H8 -1.4603 3.6576 4.3841 H 1 noname 0.0486 37 H9 0.1265 2.8936 4.4462 H 1 noname 0.0486 38 H10 -2.5412 5.2685 2.6582 H 1 noname 0.0642 39 H11 -3.4973 4.8585 -1.4215 H 1 noname 0.0622 40 H12 -0.5444 5.7545 3.7392 H 1 noname 0.0447 41 H13 0.4765 5.1845 5.0581 H 1 noname 0.0447 42 H14 -3.8303 5.9525 0.7144 H 1 noname 0.0623 43 H15 1.6023 7.1206 3.7353 H 1 noname 0.0427 44 H16 2.7302 6.5906 2.4803 H 1 noname 0.0427 45 H17 3.0252 5.0187 4.4772 H 1 noname 0.0427 46 H18 2.2073 3.4707 4.2193 H 1 noname 0.0427 47 H19 1.1103 8.0506 1.4564 H 1 noname 0.0243 48 H20 0.8543 6.3957 0.8584 H 1 noname 0.0243 49 H21 -0.2436 7.0846 2.0734 H 1 noname 0.0243 50 H22 4.3251 3.3728 3.0924 H 1 noname 0.0243 51 H23 3.0341 3.4128 1.8724 H 1 noname 0.0243 52 H24 3.9971 4.8707 2.2004 H 1 noname 0.0243 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 31 1 12 7 9 1 13 7 32 1 14 8 33 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 34 1 22 13 16 1 23 13 15 1 24 14 17 2 25 14 18 1 26 16 19 1 27 16 17 1 28 17 20 1 29 18 21 2 30 18 35 1 31 19 22 1 32 19 36 1 33 19 37 1 34 20 23 2 35 20 38 1 36 21 23 1 37 21 39 1 38 22 24 1 39 22 40 1 40 22 41 1 41 23 42 1 42 24 25 1 43 24 26 1 44 25 27 1 45 25 43 1 46 25 44 1 47 26 28 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 28 52 1 @SUBSTRUCTURE 1 noname 1