@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3631 43 46 1 SMALL USER_CHARGES @ATOM 1 Br1 5.1487 6.1272 -0.0886 Br 1 noname -0.0507 2 C1 4.0936 5.1472 1.0904 C.2 1 noname -0.0249 3 C2 2.9235 4.5112 0.6304 C.2 1 noname -0.0324 4 C3 4.4595 5.0403 2.4455 C.2 1 noname -0.0570 5 C4 2.1254 3.7662 1.5195 C.2 1 noname -0.0232 6 C5 3.6605 4.3013 3.3356 C.2 1 noname -0.0547 7 N1 0.9964 3.1683 1.0785 N.3 1 noname 0.0062 8 C6 2.4944 3.6673 2.8736 C.2 1 noname -0.0552 9 C7 0.9493 1.9163 0.5495 C.2 1 noname 0.0482 10 N2 2.0813 1.1723 0.4486 N.2 1 noname -0.2298 11 C8 -0.2737 1.3733 0.0976 C.2 1 noname -0.0021 12 C9 2.0913 -0.0766 -0.0683 C.2 1 noname 0.0520 13 C10 -0.2367 0.0563 -0.4413 C.2 1 noname 0.0557 14 C11 -1.5017 2.0744 0.1566 C.2 1 noname -0.0007 15 N3 0.9332 -0.6206 -0.5062 N.2 1 noname -0.2400 16 C12 -1.4128 -0.5596 -0.9163 C.2 1 noname 0.0085 17 C13 -2.6568 1.4394 -0.3242 C.2 1 noname -0.0265 18 C14 -2.6249 0.1484 -0.8502 C.2 1 noname -0.0640 19 C15 -3.9689 1.8795 -0.3942 C.2 1 noname -0.0368 20 N4 -3.8729 -0.1965 -1.2332 N.3 1 noname -0.0654 21 C16 -4.6960 0.8395 -0.9622 C.2 1 noname -0.1062 22 C17 -4.2920 -1.4315 -1.8152 C.3 1 noname -0.0446 23 C18 -4.7570 -1.2334 -3.2682 C.3 1 noname 0.0932 24 O1 -3.6760 -0.7494 -4.0531 O.3 1 noname -0.3889 25 C19 -5.2511 -2.5604 -3.8621 C.3 1 noname 0.0707 26 O2 -5.6581 -2.3604 -5.2091 O.3 1 noname -0.3935 27 H1 2.6494 4.5853 -0.3505 H 1 noname 0.0651 28 H2 5.3045 5.4963 2.7925 H 1 noname 0.0634 29 H3 3.9265 4.2264 4.3176 H 1 noname 0.0623 30 H4 0.1683 3.6683 1.1446 H 1 noname 0.1357 31 H5 1.9173 3.1313 3.5246 H 1 noname 0.0639 32 H6 2.9622 -0.6036 -0.1263 H 1 noname 0.1062 33 H7 -1.5578 3.0205 0.5367 H 1 noname 0.0637 34 H8 -1.3808 -1.5025 -1.3052 H 1 noname 0.0665 35 H9 -4.3310 2.7845 -0.0911 H 1 noname 0.0642 36 H10 -5.7000 0.8585 -1.1451 H 1 noname 0.0791 37 H11 -3.4780 -2.1574 -1.8121 H 1 noname 0.0500 38 H12 -5.1140 -1.8414 -1.2261 H 1 noname 0.0500 39 H13 -5.5731 -0.5103 -3.2991 H 1 noname 0.0641 40 H14 -3.8971 -0.6413 -5.0031 H 1 noname 0.2106 41 H15 -4.4471 -3.2974 -3.8341 H 1 noname 0.0591 42 H16 -6.0981 -2.9274 -3.2820 H 1 noname 0.0591 43 H17 -5.9862 -3.1694 -5.6561 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 29 1 12 7 9 1 13 7 30 1 14 8 31 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 32 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 33 1 26 16 18 1 27 16 34 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 2 32 19 35 1 33 20 22 1 34 20 21 1 35 21 36 1 36 22 23 1 37 22 37 1 38 22 38 1 39 23 24 1 40 23 25 1 41 23 39 1 42 24 40 1 43 25 26 1 44 25 41 1 45 25 42 1 46 26 43 1 @SUBSTRUCTURE 1 noname 1