@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3687 42 44 1 SMALL USER_CHARGES @ATOM 1 Br1 5.7639 5.3197 -0.7967 Br 1 noname -0.0507 2 C1 4.3019 5.1538 0.3432 C.2 1 noname -0.0248 3 C2 3.2859 4.2219 0.0583 C.2 1 noname -0.0318 4 C3 4.2059 5.9628 1.4912 C.2 1 noname -0.0565 5 C4 2.1779 4.0819 0.9233 C.2 1 noname -0.0231 6 C5 3.0969 5.8419 2.3452 C.2 1 noname -0.0547 7 N1 1.1609 3.2140 0.6883 N.3 1 noname 0.0160 8 C6 2.0859 4.9089 2.0583 C.2 1 noname -0.0547 9 C7 1.2759 1.9221 0.2824 C.2 1 noname 0.0892 10 N2 2.4828 1.3372 0.0585 N.2 1 noname -0.2088 11 C8 0.1048 1.1641 0.1035 C.2 1 noname 0.0556 12 C9 2.6037 0.0473 -0.3364 C.2 1 noname 0.0627 13 N3 -1.1341 1.6762 0.3125 N.2 1 noname -0.2034 14 C10 0.2588 -0.1767 -0.3074 C.2 1 noname 0.0309 15 N4 1.4907 -0.6996 -0.5173 N.2 1 noname -0.2296 16 C11 -2.2471 0.9262 0.1346 C.2 1 noname 0.0948 17 C12 -0.9101 -0.9306 -0.4844 C.2 1 noname 0.0555 18 N5 -2.1221 -0.3645 -0.2613 N.2 1 noname -0.2176 19 N6 -3.4511 1.4853 0.3546 N.3 1 noname -0.0682 20 C13 -4.6721 0.7833 0.1847 C.3 1 noname 0.0157 21 C14 -5.8571 1.7023 0.5217 C.3 1 noname 0.0106 22 N7 -5.7812 3.0073 -0.1701 N.3 1 noname -0.3080 23 C15 -6.8532 3.8883 0.3258 C.3 1 noname -0.0136 24 C16 -5.9142 2.8524 -1.6310 C.3 1 noname -0.0136 25 H1 3.3459 3.6450 -0.7806 H 1 noname 0.0651 26 H2 4.9348 6.6439 1.7093 H 1 noname 0.0634 27 H3 3.0248 6.4329 3.1742 H 1 noname 0.0623 28 H4 0.2629 3.5300 0.8744 H 1 noname 0.1358 29 H5 1.2838 4.8300 2.6843 H 1 noname 0.0639 30 H6 3.5267 -0.3566 -0.4953 H 1 noname 0.1062 31 H7 -0.8521 -1.9045 -0.7813 H 1 noname 0.0864 32 H8 -3.4861 2.4143 0.6296 H 1 noname 0.1312 33 H9 -4.7621 0.4334 -0.8441 H 1 noname 0.0446 34 H10 -4.6971 -0.0795 0.8527 H 1 noname 0.0446 35 H11 -6.7872 1.1924 0.2618 H 1 noname 0.0443 36 H12 -5.8482 1.8734 1.5997 H 1 noname 0.0443 37 H13 -6.7852 4.8624 -0.1600 H 1 noname 0.0394 38 H14 -7.8322 3.4524 0.1189 H 1 noname 0.0394 39 H15 -6.7462 4.0314 1.4018 H 1 noname 0.0394 40 H16 -5.9253 3.8344 -2.1070 H 1 noname 0.0394 41 H17 -5.0653 2.2934 -2.0260 H 1 noname 0.0394 42 H18 -6.8373 2.3264 -1.8780 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 25 1 6 4 6 2 7 4 26 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 27 1 12 7 9 1 13 7 28 1 14 8 29 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 30 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 31 1 29 19 20 1 30 19 32 1 31 20 21 1 32 20 33 1 33 20 34 1 34 21 22 1 35 21 35 1 36 21 36 1 37 22 23 1 38 22 24 1 39 23 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1