@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444921 62 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.0000 -3.3254 -0.7868 Cl 1 noname -0.0850 2 C1 1.3650 -4.1654 -0.2458 C.2 1 noname -0.0138 3 C2 1.5600 -5.5084 -0.6158 C.2 1 noname -0.0243 4 C3 2.3100 -3.5263 0.5772 C.2 1 noname -0.0243 5 C4 2.6950 -6.2064 -0.1677 C.2 1 noname -0.0411 6 C5 3.4440 -4.2273 1.0232 C.2 1 noname -0.0411 7 C6 3.6560 -5.5713 0.6513 C.2 1 noname -0.0407 8 C7 4.7830 -6.2243 1.1173 C.2 1 noname -0.0458 9 C8 5.4330 -7.1813 0.4344 C.2 1 noname -0.0451 10 C9 6.5700 -7.8233 0.8934 C.2 1 noname -0.0337 11 C10 7.5320 -7.1742 1.6995 C.2 1 noname -0.0117 12 C11 6.7949 -9.1623 0.5134 C.2 1 noname -0.0348 13 C12 8.6970 -7.8422 2.1425 C.2 1 noname 0.0535 14 C13 7.9489 -9.8423 0.9325 C.2 1 noname -0.0045 15 C14 8.8959 -9.1872 1.7366 C.2 1 noname 0.0450 16 C15 9.6890 -7.2361 2.9556 C.2 1 noname 0.0315 17 N1 10.0140 -9.8522 2.1146 N.2 1 noname -0.1890 18 C16 9.5770 -5.9450 3.4277 C.2 1 noname 0.0906 19 C17 10.8360 -7.9741 3.3157 C.2 1 noname 0.0566 20 C18 10.9910 -9.3051 2.8807 C.2 1 noname 0.0546 21 O1 10.5030 -5.1540 3.3307 O.2 1 noname -0.2586 22 O2 8.4828 -5.5400 4.0477 O.3 1 noname -0.2184 23 C19 12.1200 -10.0791 3.2138 C.2 1 noname 0.0427 24 O3 13.0290 -9.6171 3.9419 O.2 1 noname -0.2848 25 N2 12.2160 -11.3432 2.7418 N.3 1 noname -0.0601 26 C20 13.2950 -12.2331 3.0198 C.3 1 noname 0.0921 27 C21 13.8779 -12.6701 1.7398 C.2 1 noname 0.0453 28 C22 12.7779 -13.4492 3.8239 C.3 1 noname -0.0034 29 O4 13.1678 -13.2911 0.9159 O.2 1 noname -0.2909 30 N3 15.1689 -12.3941 1.4589 N.3 1 noname -0.0768 31 C23 12.1918 -13.0571 5.1241 C.2 1 noname -0.0660 32 C24 15.7879 -12.7781 0.2419 C.3 1 noname -0.0088 33 C25 10.8167 -13.2390 5.3761 C.2 1 noname -0.0475 34 C26 13.0028 -12.4840 6.1261 C.2 1 noname -0.0475 35 C27 10.2596 -12.8490 6.6062 C.2 1 noname -0.0312 36 C28 12.4468 -12.0929 7.3562 C.2 1 noname -0.0312 37 C29 11.0736 -12.2749 7.5973 C.2 1 noname -0.0019 38 O5 10.5316 -11.8999 8.7764 O.3 1 noname -0.2861 39 H1 0.8809 -5.9874 -1.2097 H 1 noname 0.0638 40 H2 2.1820 -2.5522 0.8553 H 1 noname 0.0638 41 H3 2.8129 -7.1824 -0.4397 H 1 noname 0.0629 42 H4 4.1200 -3.7472 1.6203 H 1 noname 0.0629 43 H5 5.1340 -5.9492 2.0044 H 1 noname 0.0629 44 H6 5.0819 -7.4562 -0.4526 H 1 noname 0.0629 45 H7 7.3829 -6.1971 1.9545 H 1 noname 0.0636 46 H8 6.1169 -9.6513 -0.0735 H 1 noname 0.0629 47 H9 8.0999 -10.8103 0.6465 H 1 noname 0.0645 48 H10 11.5570 -7.5421 3.8997 H 1 noname 0.0655 49 H11 8.5298 -4.6119 4.3578 H 1 noname 0.2216 50 H12 11.4929 -11.6691 2.1818 H 1 noname 0.1322 51 H13 14.0760 -11.7361 3.6009 H 1 noname 0.0570 52 H14 13.6059 -14.1362 4.0090 H 1 noname 0.0337 53 H15 12.0328 -13.9762 3.2230 H 1 noname 0.0337 54 H16 15.6919 -11.9070 2.1150 H 1 noname 0.1306 55 H17 16.8239 -12.4420 0.2449 H 1 noname 0.0396 56 H18 15.7649 -13.8641 0.1379 H 1 noname 0.0396 57 H19 15.2678 -12.3230 -0.6020 H 1 noname 0.0396 58 H20 10.2157 -13.6500 4.6611 H 1 noname 0.0626 59 H21 13.9998 -12.3450 5.9581 H 1 noname 0.0626 60 H22 9.2626 -12.9819 6.7783 H 1 noname 0.0650 61 H23 13.0417 -11.6769 8.0733 H 1 noname 0.0650 62 H24 11.1656 -11.5028 9.4095 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 39 1 6 4 6 2 7 4 40 1 8 5 7 2 9 5 41 1 10 6 7 1 11 6 42 1 12 7 8 1 13 8 9 2 14 8 43 1 15 9 10 1 16 9 44 1 17 10 11 2 18 10 12 1 19 11 13 1 20 11 45 1 21 12 14 2 22 12 46 1 23 13 15 1 24 13 16 2 25 14 15 1 26 14 47 1 27 15 17 2 28 16 18 1 29 16 19 1 30 17 20 1 31 18 21 2 32 18 22 1 33 19 20 2 34 19 48 1 35 20 23 1 36 22 49 1 37 23 24 2 38 23 25 1 39 25 26 1 40 25 50 1 41 26 27 1 42 26 28 1 43 26 51 1 44 27 29 2 45 27 30 1 46 28 31 1 47 28 52 1 48 28 53 1 49 30 32 1 50 30 54 1 51 31 33 2 52 31 34 1 53 32 55 1 54 32 56 1 55 32 57 1 56 33 35 1 57 33 58 1 58 34 36 2 59 34 59 1 60 35 37 2 61 35 60 1 62 36 37 1 63 36 61 1 64 37 38 1 65 38 62 1 @SUBSTRUCTURE 1 noname 1