@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3481 69 73 1 SMALL USER_CHARGES @ATOM 1 Br1 22.7093 -9.2767 -2.6060 Br 1 noname -0.0508 2 C1 21.0604 -9.9387 -2.0510 C.2 1 noname -0.0225 3 C2 20.4034 -10.9276 -2.8069 C.2 1 noname -0.0277 4 C3 20.4644 -9.4516 -0.8730 C.2 1 noname -0.0277 5 C4 19.1515 -11.4155 -2.3938 C.2 1 noname -0.0261 6 C5 19.2154 -9.9435 -0.4600 C.2 1 noname -0.0261 7 C6 18.5404 -10.9164 -1.2278 C.2 1 noname -0.0187 8 N1 17.3255 -11.4063 -0.8698 N.3 1 noname -0.1254 9 C7 16.2285 -10.6613 -0.5868 C.2 1 noname 0.1262 10 O1 15.1925 -11.2902 -0.2778 O.2 1 noname -0.2531 11 N2 16.2654 -9.3064 -0.6558 N.3 1 noname -0.0943 12 C8 15.2575 -8.4323 -0.4037 C.2 1 noname 0.0663 13 N3 14.0165 -8.8563 -0.0477 N.2 1 noname -0.1811 14 C9 15.5054 -7.0424 -0.5157 C.2 1 noname 0.0289 15 C10 12.9855 -8.0173 0.2092 C.2 1 noname 0.0613 16 C11 16.7853 -6.5464 -0.8816 C.2 1 noname 0.0254 17 C12 14.4524 -6.1424 -0.2526 C.2 1 noname 0.0052 18 N4 11.7765 -8.5122 0.5613 N.2 1 noname -0.1929 19 C13 13.1834 -6.6243 0.1123 C.2 1 noname 0.0053 20 C14 17.0852 -6.2563 -2.2415 C.2 1 noname 0.0115 21 C15 17.8011 -6.3763 0.0993 C.2 1 noname 0.0115 22 C16 10.7335 -7.6952 0.8323 C.2 1 noname 0.0981 23 C17 12.0834 -5.7983 0.3963 C.2 1 noname 0.0304 24 Cl1 15.9622 -6.4423 -3.5043 Cl 1 noname -0.0774 25 C18 18.3701 -5.8063 -2.5984 C.2 1 noname -0.0217 26 Cl2 17.5681 -6.7033 1.7512 Cl 1 noname -0.0774 27 C19 19.0790 -5.9233 -0.2805 C.2 1 noname -0.0217 28 N5 10.8985 -6.3522 0.7484 N.2 1 noname -0.2262 29 N6 9.5665 -8.2531 1.1913 N.3 1 noname -0.0681 30 C20 19.3629 -5.6413 -1.6234 C.2 1 noname -0.0405 31 C21 8.4205 -7.5111 1.5714 C.3 1 noname 0.0041 32 C22 7.2796 -8.4630 1.9724 C.3 1 noname -0.0273 33 C23 7.6115 -9.2839 3.2354 C.3 1 noname -0.0005 34 N7 8.8454 -10.0818 3.0784 N.3 1 noname -0.3006 35 C24 8.6484 -11.2427 2.1885 C.3 1 noname 0.0111 36 C25 9.3463 -10.5447 4.3854 C.3 1 noname 0.0111 37 C26 9.9902 -11.9606 1.9866 C.3 1 noname 0.0108 38 C27 10.6891 -11.2636 4.1915 C.3 1 noname 0.0108 39 N8 10.5211 -12.4165 3.2855 N.3 1 noname -0.3037 40 C28 11.8170 -13.0864 3.0856 C.3 1 noname -0.0132 41 H1 20.8263 -11.2935 -3.6608 H 1 noname 0.0635 42 H2 20.9313 -8.7376 -0.3120 H 1 noname 0.0635 43 H3 18.6804 -12.1294 -2.9517 H 1 noname 0.0639 44 H4 18.7944 -9.5855 0.3979 H 1 noname 0.0639 45 H5 17.2164 -12.3692 -0.8607 H 1 noname 0.1385 46 H6 17.1133 -8.9163 -0.9147 H 1 noname 0.1400 47 H7 14.6104 -5.1344 -0.3266 H 1 noname 0.0638 48 H8 12.1684 -4.7824 0.3414 H 1 noname 0.0848 49 H9 18.5970 -5.5993 -3.5733 H 1 noname 0.0638 50 H10 19.8159 -5.7992 0.4154 H 1 noname 0.0638 51 H11 9.5225 -9.2200 1.2324 H 1 noname 0.1312 52 H12 20.2928 -5.3192 -1.8913 H 1 noname 0.0623 53 H13 8.0895 -6.8961 0.7334 H 1 noname 0.0433 54 H14 8.6605 -6.8641 2.4174 H 1 noname 0.0433 55 H15 7.0545 -9.1300 1.1415 H 1 noname 0.0293 56 H16 6.3916 -7.8661 2.1794 H 1 noname 0.0293 57 H17 6.7715 -9.9389 3.4704 H 1 noname 0.0431 58 H18 7.7405 -8.5799 4.0594 H 1 noname 0.0431 59 H19 7.9253 -11.9366 2.6215 H 1 noname 0.0443 60 H20 8.2873 -10.9177 1.2136 H 1 noname 0.0443 61 H21 9.5042 -9.6887 5.0444 H 1 noname 0.0443 62 H22 8.6303 -11.2246 4.8494 H 1 noname 0.0443 63 H23 9.8352 -12.8205 1.3337 H 1 noname 0.0443 64 H24 10.6941 -11.2746 1.5107 H 1 noname 0.0443 65 H25 11.0451 -11.6106 5.1625 H 1 noname 0.0443 66 H26 11.4140 -10.5606 3.7775 H 1 noname 0.0443 67 H27 12.2049 -13.4313 4.0446 H 1 noname 0.0394 68 H28 11.6879 -13.9483 2.4307 H 1 noname 0.0394 69 H29 12.5369 -12.3994 2.6347 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 41 1 6 4 6 2 7 4 42 1 8 5 7 2 9 5 43 1 10 6 7 1 11 6 44 1 12 7 8 1 13 8 9 1 14 8 45 1 15 9 10 2 16 9 11 1 17 11 12 1 18 11 46 1 19 12 13 2 20 12 14 1 21 13 15 1 22 14 16 1 23 14 17 2 24 15 18 2 25 15 19 1 26 16 20 2 27 16 21 1 28 17 19 1 29 17 47 1 30 18 22 1 31 19 23 2 32 20 24 1 33 20 25 1 34 21 26 1 35 21 27 2 36 22 28 2 37 22 29 1 38 23 28 1 39 23 48 1 40 25 30 2 41 25 49 1 42 27 30 1 43 27 50 1 44 29 31 1 45 29 51 1 46 30 52 1 47 31 32 1 48 31 53 1 49 31 54 1 50 32 33 1 51 32 55 1 52 32 56 1 53 33 34 1 54 33 57 1 55 33 58 1 56 34 35 1 57 34 36 1 58 35 37 1 59 35 59 1 60 35 60 1 61 36 38 1 62 36 61 1 63 36 62 1 64 37 39 1 65 37 63 1 66 37 64 1 67 38 39 1 68 38 65 1 69 38 66 1 70 39 40 1 71 40 67 1 72 40 68 1 73 40 69 1 @SUBSTRUCTURE 1 noname 1