@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3557 48 50 1 SMALL USER_CHARGES @ATOM 1 Br1 5.5506 4.4746 3.0412 Br 1 noname -0.0507 2 C1 4.2154 4.8177 1.7902 C.2 1 noname -0.0249 3 C2 3.0594 4.0147 1.7502 C.2 1 noname -0.0324 4 C3 4.3564 5.8838 0.8812 C.2 1 noname -0.0571 5 C4 2.0473 4.2617 0.7982 C.2 1 noname -0.0232 6 C5 3.3443 6.1458 -0.0567 C.2 1 noname -0.0547 7 N1 0.9012 3.5347 0.7323 N.3 1 noname 0.0047 8 C6 2.1933 5.3408 -0.0937 C.2 1 noname -0.0552 9 C7 0.7921 2.1777 0.7883 C.2 1 noname 0.0375 10 N2 1.8962 1.3957 0.9124 N.2 1 noname -0.2422 11 C8 -0.4749 1.5607 0.7004 C.2 1 noname -0.0125 12 C9 1.8361 0.0457 0.9634 C.2 1 noname 0.0408 13 C10 -0.5119 0.1447 0.7554 C.2 1 noname 0.0464 14 C11 -1.6850 2.2748 0.5604 C.2 1 noname 0.0267 15 N3 0.6330 -0.5642 0.8844 N.2 1 noname -0.2518 16 C12 -1.7400 -0.5332 0.6795 C.2 1 noname 0.0381 17 C13 -2.9120 1.5938 0.4714 C.2 1 noname 0.0457 18 C14 -2.9411 0.1848 0.5515 C.2 1 noname 0.0604 19 O1 -4.0431 2.3389 0.3324 O.3 1 noname -0.2631 20 O2 -4.1062 -0.5161 0.4965 O.3 1 noname -0.2606 21 C15 -4.8692 2.1639 -0.8235 C.3 1 noname 0.0532 22 C16 -5.0563 -0.3641 1.5536 C.3 1 noname 0.0532 23 C17 -6.0793 3.1020 -0.7274 C.3 1 noname -0.0319 24 C18 -6.3225 -1.1491 1.1897 C.3 1 noname -0.0319 25 C19 -6.9564 2.7480 0.4806 C.3 1 noname -0.0632 26 C20 -7.3896 -0.9940 2.2808 C.3 1 noname -0.0632 27 H1 2.9483 3.2507 2.4183 H 1 noname 0.0651 28 H2 5.1884 6.4748 0.8993 H 1 noname 0.0634 29 H3 3.4443 6.9219 -0.7117 H 1 noname 0.0623 30 H4 0.0831 4.0338 0.5853 H 1 noname 0.1357 31 H5 1.4622 5.5419 -0.7776 H 1 noname 0.0639 32 H6 2.6891 -0.5052 1.0584 H 1 noname 0.1062 33 H7 -1.6830 3.2939 0.5155 H 1 noname 0.0659 34 H8 -1.7640 -1.5532 0.7255 H 1 noname 0.0674 35 H9 -4.3012 2.4119 -1.7215 H 1 noname 0.0571 36 H10 -5.2263 1.1359 -0.9014 H 1 noname 0.0571 37 H11 -4.6404 -0.7561 2.4837 H 1 noname 0.0571 38 H12 -5.3214 0.6849 1.6927 H 1 noname 0.0571 39 H13 -5.7303 4.1300 -0.6314 H 1 noname 0.0287 40 H14 -6.6734 3.0110 -1.6374 H 1 noname 0.0287 41 H15 -6.7185 -0.7730 0.2457 H 1 noname 0.0287 42 H16 -6.0715 -2.2051 1.0767 H 1 noname 0.0287 43 H17 -7.8195 3.4141 0.5096 H 1 noname 0.0231 44 H18 -7.3014 1.7170 0.3976 H 1 noname 0.0231 45 H19 -6.3834 2.8650 1.4007 H 1 noname 0.0231 46 H20 -8.2796 -1.5550 1.9978 H 1 noname 0.0231 47 H21 -7.0076 -1.3790 3.2268 H 1 noname 0.0231 48 H22 -7.6496 0.0580 2.3958 H 1 noname 0.0231 @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 1 32 20 22 1 33 21 23 1 34 21 35 1 35 21 36 1 36 22 24 1 37 22 37 1 38 22 38 1 39 23 25 1 40 23 39 1 41 23 40 1 42 24 26 1 43 24 41 1 44 24 42 1 45 25 43 1 46 25 44 1 47 25 45 1 48 26 46 1 49 26 47 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1