@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447089 45 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 25.4587 -8.5259 1.7721 Cl 1 noname -0.0809 2 C1 23.9698 -9.2638 1.4531 C.2 1 noname -0.0001 3 C2 22.7568 -8.6848 1.8761 C.2 1 noname 0.0055 4 C3 23.9227 -10.4827 0.7493 C.2 1 noname -0.0264 5 C4 21.5258 -9.2897 1.6152 C.2 1 noname -0.0055 6 C5 22.5738 -7.4379 2.6092 C.3 1 noname -0.0111 7 C6 22.6878 -11.1016 0.4783 C.2 1 noname -0.0432 8 N1 20.5159 -8.5357 2.1242 N.3 1 noname -0.1280 9 C7 21.4858 -10.5096 0.9073 C.2 1 noname -0.0303 10 C8 21.0418 -7.3558 2.7382 C.3 1 noname 0.0150 11 C9 19.1729 -8.8197 2.1053 C.2 1 noname 0.1368 12 O1 18.7299 -9.8755 1.6014 O.2 1 noname -0.2721 13 C10 18.1689 -7.9167 2.6933 C.3 1 noname 0.0751 14 C11 17.9739 -6.7207 1.8674 C.2 1 noname -0.0081 15 N2 18.2498 -5.5278 2.3524 N.2 1 noname -0.2268 16 N3 17.5069 -6.8227 0.5946 N.3 1 noname 0.0400 17 C12 18.1158 -4.3788 1.6815 C.2 1 noname -0.0239 18 C13 17.3319 -5.7147 -0.1682 C.2 1 noname 0.0583 19 N4 18.4557 -3.2048 2.3185 N.3 1 noname -0.1067 20 C14 17.6368 -4.4478 0.3616 C.2 1 noname 0.0684 21 O2 16.9038 -5.8277 -1.3361 O.2 1 noname -0.2904 22 C15 18.3677 -1.8969 1.7335 C.3 1 noname 0.0281 23 C16 18.9386 -3.1938 3.6704 C.3 1 noname 0.0281 24 C17 17.4397 -1.0209 2.5895 C.3 1 noname 0.0599 25 C18 18.0126 -2.3248 4.5344 C.3 1 noname 0.0599 26 O3 17.8866 -1.0319 3.9435 O.3 1 noname -0.3786 27 H1 24.7846 -10.9276 0.4283 H 1 noname 0.0638 28 H2 22.9617 -6.5919 2.0422 H 1 noname 0.0330 29 H3 23.0457 -7.4928 3.5911 H 1 noname 0.0330 30 H4 22.6637 -11.9845 -0.0335 H 1 noname 0.0623 31 H5 20.6018 -10.9705 0.7004 H 1 noname 0.0639 32 H6 20.7658 -7.3108 3.7932 H 1 noname 0.0443 33 H7 20.6878 -6.4608 2.2242 H 1 noname 0.0443 34 H8 18.4809 -7.6366 3.6993 H 1 noname 0.0438 35 H9 17.2130 -8.4356 2.7653 H 1 noname 0.0438 36 H10 17.2988 -7.6946 0.2246 H 1 noname 0.1386 37 H11 17.5047 -3.6208 -0.2162 H 1 noname 0.0708 38 H12 17.9937 -1.8879 0.7137 H 1 noname 0.0459 39 H13 19.3625 -1.4469 1.7286 H 1 noname 0.0459 40 H14 18.9946 -4.1857 4.1214 H 1 noname 0.0459 41 H15 19.9405 -2.7608 3.6855 H 1 noname 0.0459 42 H16 17.4527 0.0019 2.2136 H 1 noname 0.0580 43 H17 16.4207 -1.4089 2.5356 H 1 noname 0.0580 44 H18 17.0307 -2.7938 4.6024 H 1 noname 0.0580 45 H19 18.4326 -2.2258 5.5354 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 27 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 28 1 12 6 29 1 13 7 9 1 14 7 30 1 15 8 11 1 16 8 10 1 17 9 31 1 18 10 32 1 19 10 33 1 20 11 12 2 21 11 13 1 22 13 14 1 23 13 34 1 24 13 35 1 25 14 15 2 26 14 16 1 27 15 17 1 28 16 18 1 29 16 36 1 30 17 19 1 31 17 20 2 32 18 21 2 33 18 20 1 34 19 22 1 35 19 23 1 36 20 37 1 37 22 24 1 38 22 38 1 39 22 39 1 40 23 25 1 41 23 40 1 42 23 41 1 43 24 26 1 44 24 42 1 45 24 43 1 46 25 26 1 47 25 44 1 48 25 45 1 @SUBSTRUCTURE 1 noname 1