@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3705 46 48 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.4454 9.2924 3.4777 Br 1 noname -0.0507 2 C1 -1.2144 7.6814 4.0087 C.2 1 noname -0.0249 3 C2 -1.7585 6.8065 3.0498 C.2 1 noname -0.0323 4 C3 -1.2504 7.3325 5.3718 C.2 1 noname -0.0570 5 C4 -2.3496 5.5875 3.4448 C.2 1 noname -0.0232 6 C5 -1.8235 6.1135 5.7709 C.2 1 noname -0.0547 7 N1 -2.8656 4.6965 2.5609 N.3 1 noname 0.0078 8 C6 -2.3646 5.2435 4.8099 C.2 1 noname -0.0552 9 C7 -3.6916 4.9745 1.5139 C.2 1 noname 0.0600 10 N2 -4.0947 6.2486 1.2660 N.2 1 noname -0.2180 11 C8 -4.1577 3.9346 0.6800 C.2 1 noname 0.0184 12 C9 -4.9238 6.5697 0.2470 C.2 1 noname 0.0598 13 C10 -5.0268 4.2987 -0.3779 C.2 1 noname 0.0103 14 C11 -3.8057 2.5796 0.8520 C.2 1 noname -0.0012 15 N3 -5.3818 5.5917 -0.5649 N.2 1 noname -0.2371 16 C12 -5.5188 3.2957 -1.2289 C.2 1 noname 0.0389 17 C13 -4.3268 1.6157 -0.0269 C.2 1 noname 0.0346 18 N4 -5.1589 2.0047 -1.0268 N.2 1 noname -0.2510 19 N5 -3.9948 0.3197 0.1421 N.3 1 noname -0.1080 20 C14 -4.5028 -0.7232 -0.6738 C.3 1 noname 0.0026 21 C15 -3.9239 -2.0802 -0.2407 C.3 1 noname -0.0274 22 C16 -4.3369 -2.4671 1.1923 C.3 1 noname -0.0012 23 N6 -3.8049 -1.5460 2.2203 N.3 1 noname -0.3092 24 C17 -2.3470 -1.7020 2.3854 C.3 1 noname -0.0136 25 C18 -4.4680 -1.8060 3.5104 C.3 1 noname -0.0136 26 H1 -1.7225 7.0515 2.0588 H 1 noname 0.0651 27 H2 -0.8605 7.9575 6.0789 H 1 noname 0.0634 28 H3 -1.8446 5.8585 6.7589 H 1 noname 0.0623 29 H4 -2.6606 3.7625 2.7209 H 1 noname 0.1357 30 H5 -2.7767 4.3586 5.1089 H 1 noname 0.0639 31 H6 -5.2008 7.5397 0.0940 H 1 noname 0.1062 32 H7 -3.1808 2.2916 1.6060 H 1 noname 0.0664 33 H8 -6.1479 3.5347 -1.9968 H 1 noname 0.0863 34 H9 -3.3998 0.0837 0.8701 H 1 noname 0.1296 35 H10 -5.5909 -0.7561 -0.5977 H 1 noname 0.0433 36 H11 -4.2239 -0.5411 -1.7138 H 1 noname 0.0433 37 H12 -4.3029 -2.8431 -0.9207 H 1 noname 0.0293 38 H13 -2.8379 -2.0591 -0.3277 H 1 noname 0.0293 39 H14 -5.4279 -2.4601 1.2333 H 1 noname 0.0430 40 H15 -3.9950 -3.4831 1.3953 H 1 noname 0.0430 41 H16 -1.9960 -1.0519 3.1874 H 1 noname 0.0394 42 H17 -2.0990 -2.7359 2.6315 H 1 noname 0.0394 43 H18 -1.8320 -1.4189 1.4684 H 1 noname 0.0394 44 H19 -4.0880 -1.1179 4.2675 H 1 noname 0.0394 45 H20 -5.5430 -1.6499 3.4104 H 1 noname 0.0394 46 H21 -4.2841 -2.8319 3.8345 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 28 1 12 7 9 1 13 7 29 1 14 8 30 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 31 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 32 1 26 16 18 1 27 16 33 1 28 17 19 1 29 17 18 2 30 19 20 1 31 19 34 1 32 20 21 1 33 20 35 1 34 20 36 1 35 21 22 1 36 21 37 1 37 21 38 1 38 22 23 1 39 22 39 1 40 22 40 1 41 23 24 1 42 23 25 1 43 24 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @SUBSTRUCTURE 1 noname 1