@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3688 47 50 1 SMALL USER_CHARGES @ATOM 1 Br1 4.9046 4.9939 4.1009 Br 1 noname -0.0507 2 C1 4.1016 4.9620 2.4220 C.2 1 noname -0.0248 3 C2 2.9776 4.1451 2.1921 C.2 1 noname -0.0318 4 C3 4.6135 5.7550 1.3781 C.2 1 noname -0.0565 5 C4 2.3695 4.1161 0.9222 C.2 1 noname -0.0231 6 C5 4.0045 5.7310 0.1113 C.2 1 noname -0.0547 7 N1 1.2825 3.3432 0.7072 N.3 1 noname 0.0160 8 C6 2.8835 4.9161 -0.1156 C.2 1 noname -0.0547 9 C7 1.3355 2.0423 0.3293 C.2 1 noname 0.0892 10 N2 2.5183 1.4044 0.1224 N.2 1 noname -0.2088 11 C8 0.1335 1.3364 0.1474 C.2 1 noname 0.0556 12 C9 2.5843 0.1065 -0.2575 C.2 1 noname 0.0627 13 N3 -1.0834 1.9054 0.3414 N.2 1 noname -0.2034 14 C10 0.2304 -0.0144 -0.2475 C.2 1 noname 0.0309 15 N4 1.4393 -0.5933 -0.4394 N.2 1 noname -0.2296 16 C11 -2.2294 1.2025 0.1645 C.2 1 noname 0.0948 17 C12 -0.9705 -0.7153 -0.4274 C.2 1 noname 0.0555 18 N5 -2.1575 -0.0943 -0.2174 N.2 1 noname -0.2176 19 N6 -3.4374 1.7625 0.3615 N.3 1 noname -0.0682 20 C13 -3.6005 3.1145 0.7606 C.3 1 noname 0.0157 21 C14 -5.0954 3.4325 0.9216 C.3 1 noname 0.0114 22 N7 -5.3075 4.7845 1.4806 N.3 1 noname -0.2974 23 C15 -6.7185 4.9265 1.8977 C.3 1 noname 0.0219 24 C16 -4.9815 5.8335 0.4897 C.3 1 noname 0.0219 25 C17 -6.9565 6.3195 2.4987 C.3 1 noname 0.0595 26 C18 -5.2306 7.2254 1.0888 C.3 1 noname 0.0595 27 O1 -6.5756 7.3124 1.5508 O.3 1 noname -0.3786 28 H1 2.5975 3.5681 2.9441 H 1 noname 0.0651 29 H2 5.4274 6.3520 1.5312 H 1 noname 0.0634 30 H3 4.3774 6.3071 -0.6435 H 1 noname 0.0623 31 H4 0.4065 3.7432 0.8313 H 1 noname 0.1358 32 H5 2.4454 4.9032 -1.0375 H 1 noname 0.0639 33 H6 3.4892 -0.3413 -0.4044 H 1 noname 0.1062 34 H7 -0.9545 -1.6942 -0.7144 H 1 noname 0.0864 35 H8 -4.2254 1.2146 0.2256 H 1 noname 0.1312 36 H9 -3.0976 3.2805 1.7156 H 1 noname 0.0446 37 H10 -3.1625 3.7655 0.0047 H 1 noname 0.0446 38 H11 -5.5944 3.3395 -0.0442 H 1 noname 0.0444 39 H12 -5.5195 2.6946 1.6056 H 1 noname 0.0444 40 H13 -6.9565 4.1776 2.6546 H 1 noname 0.0454 41 H14 -7.3805 4.7895 1.0407 H 1 noname 0.0454 42 H15 -3.9316 5.7715 0.2058 H 1 noname 0.0454 43 H16 -5.5985 5.7135 -0.4021 H 1 noname 0.0454 44 H17 -8.0135 6.4375 2.7417 H 1 noname 0.0579 45 H18 -6.3646 6.4315 3.4077 H 1 noname 0.0579 46 H19 -4.5446 7.3915 1.9208 H 1 noname 0.0579 47 H20 -5.0596 7.9865 0.3268 H 1 noname 0.0579 @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 2 19 11 14 1 20 12 15 2 21 12 33 1 22 13 16 1 23 14 17 2 24 14 15 1 25 16 18 2 26 16 19 1 27 17 18 1 28 17 34 1 29 19 20 1 30 19 35 1 31 20 21 1 32 20 36 1 33 20 37 1 34 21 22 1 35 21 38 1 36 21 39 1 37 22 23 1 38 22 24 1 39 23 25 1 40 23 40 1 41 23 41 1 42 24 26 1 43 24 42 1 44 24 43 1 45 25 27 1 46 25 44 1 47 25 45 1 48 26 27 1 49 26 46 1 50 26 47 1 @SUBSTRUCTURE 1 noname 1