@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442145 56 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 25.2276 -4.1598 -0.6322 Cl 1 noname -0.0822 2 C1 24.8256 -4.2447 1.0086 C.2 1 noname 0.0019 3 C2 23.4907 -4.0427 1.4167 C.2 1 noname 0.0155 4 C3 25.8245 -4.5167 1.9686 C.2 1 noname -0.0102 5 C4 23.1776 -4.1157 2.7836 C.2 1 noname 0.0297 6 C5 25.4975 -4.5886 3.3366 C.2 1 noname 0.0005 7 S1 21.6136 -3.8936 3.4806 S.3 1 noname -0.1793 8 C6 24.1655 -4.3856 3.7296 C.2 1 noname 0.0284 9 C7 22.3706 -4.1796 5.0195 C.2 1 noname 0.1032 10 N1 23.6925 -4.4176 4.9816 N.2 1 noname -0.2137 11 N2 21.7286 -4.1685 6.2085 N.3 1 noname 0.0530 12 C8 20.4066 -3.9375 6.3916 C.2 1 noname 0.0378 13 N3 19.5586 -3.6944 5.3627 N.2 1 noname -0.2461 14 C9 19.8986 -3.9494 7.6995 C.2 1 noname -0.0305 15 C10 18.2377 -3.4614 5.5457 C.2 1 noname 0.0804 16 C11 18.5266 -3.7044 7.8836 C.2 1 noname 0.0128 17 N4 17.7426 -3.4644 6.8027 N.2 1 noname -0.2659 18 N5 17.4087 -3.2244 4.5098 N.3 1 noname -0.0675 19 C12 17.9216 -3.6933 9.2286 C.3 1 noname 0.0635 20 C13 17.8306 -3.2143 3.1519 C.3 1 noname 0.0144 21 C14 16.9056 -4.7562 9.3876 C.2 1 noname -0.0535 22 C15 16.6946 -2.6433 2.2861 C.3 1 noname -0.0348 23 C16 18.1795 -4.6362 2.6670 C.3 1 noname -0.0348 24 C17 17.2856 -6.1151 9.3877 C.2 1 noname -0.0570 25 C18 15.5447 -4.4262 9.5537 C.2 1 noname -0.0570 26 C19 17.1056 -2.6173 0.8052 C.3 1 noname -0.0255 27 C20 18.5984 -4.6132 1.1902 C.3 1 noname -0.0255 28 C21 16.3206 -7.1260 9.5417 C.2 1 noname -0.0613 29 C22 14.5787 -5.4361 9.7077 C.2 1 noname -0.0613 30 C23 17.4715 -4.0301 0.3243 C.3 1 noname 0.0542 31 C24 14.9666 -6.7859 9.7007 C.2 1 noname -0.0629 32 O1 17.9004 -3.9681 -1.0284 O.3 1 noname -0.3930 33 H1 22.7547 -3.8447 0.7368 H 1 noname 0.0653 34 H2 26.7934 -4.6636 1.6787 H 1 noname 0.0638 35 H3 26.2184 -4.7846 4.0316 H 1 noname 0.0646 36 H4 22.2655 -4.3394 6.9976 H 1 noname 0.1381 37 H5 20.5085 -4.1304 8.4975 H 1 noname 0.0675 38 H6 16.4797 -3.0324 4.7079 H 1 noname 0.1315 39 H7 17.4706 -2.7114 9.3786 H 1 noname 0.0381 40 H8 18.6865 -3.8263 9.9966 H 1 noname 0.0381 41 H9 18.7055 -2.5693 3.0450 H 1 noname 0.0469 42 H10 15.7996 -3.2562 2.4011 H 1 noname 0.0283 43 H11 16.4706 -1.6253 2.6081 H 1 noname 0.0283 44 H12 17.3115 -5.2861 2.7861 H 1 noname 0.0283 45 H13 19.0024 -5.0401 3.2561 H 1 noname 0.0283 46 H14 18.2665 -6.3710 9.2737 H 1 noname 0.0625 47 H15 15.2526 -3.4483 9.5587 H 1 noname 0.0625 48 H16 16.2756 -2.2382 0.2083 H 1 noname 0.0293 49 H17 17.9634 -1.9562 0.6793 H 1 noname 0.0293 50 H18 19.4963 -4.0042 1.0783 H 1 noname 0.0293 51 H19 18.8164 -5.6300 0.8633 H 1 noname 0.0293 52 H20 16.6035 -8.1058 9.5377 H 1 noname 0.0622 53 H21 13.5957 -5.1881 9.8237 H 1 noname 0.0622 54 H22 16.5935 -4.6740 0.3904 H 1 noname 0.0600 55 H23 14.2657 -7.5188 9.8118 H 1 noname 0.0622 56 H24 18.1443 -4.8360 -1.4144 H 1 noname 0.2104 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 2 7 4 34 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 35 1 12 7 9 1 13 8 10 1 14 9 11 1 15 9 10 2 16 11 12 1 17 11 36 1 18 12 13 2 19 12 14 1 20 13 15 1 21 14 16 2 22 14 37 1 23 15 17 2 24 15 18 1 25 16 19 1 26 16 17 1 27 18 20 1 28 18 38 1 29 19 21 1 30 19 39 1 31 19 40 1 32 20 22 1 33 20 23 1 34 20 41 1 35 21 24 2 36 21 25 1 37 22 26 1 38 22 42 1 39 22 43 1 40 23 27 1 41 23 44 1 42 23 45 1 43 24 28 1 44 24 46 1 45 25 29 2 46 25 47 1 47 26 30 1 48 26 48 1 49 26 49 1 50 27 30 1 51 27 50 1 52 27 51 1 53 28 31 2 54 28 52 1 55 29 31 1 56 29 53 1 57 30 32 1 58 30 54 1 59 31 55 1 60 32 56 1 @SUBSTRUCTURE 1 noname 1