@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446128 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.2659 -4.8890 -0.9041 Cl 1 noname -0.0729 2 C1 2.7669 -4.6620 -0.1411 C.2 1 noname 0.0198 3 C2 2.9009 -4.2259 1.2009 C.2 1 noname 0.0182 4 C3 3.9239 -4.9209 -0.9050 C.2 1 noname -0.0127 5 Cl2 1.5778 -3.8799 2.2070 Cl 1 noname -0.0732 6 C4 4.1878 -4.0598 1.7490 C.2 1 noname -0.0176 7 C5 5.2118 -4.7399 -0.3600 C.2 1 noname -0.0395 8 C6 5.3318 -4.3138 0.9760 C.2 1 noname -0.0432 9 C7 6.4178 -4.9779 -1.1840 C.3 1 noname 0.0468 10 C8 6.4918 -4.0448 -2.3170 C.2 1 noname 0.1311 11 O1 6.4657 -4.5078 -3.4799 O.2 1 noname -0.2746 12 N1 6.5187 -2.7117 -2.0639 N.3 1 noname -0.1363 13 C9 6.4336 -1.7257 -2.9889 C.2 1 noname 0.0035 14 C10 5.5526 -0.6626 -2.7178 C.2 1 noname 0.0368 15 C11 7.1786 -1.7136 -4.1868 C.2 1 noname -0.0054 16 C12 5.3755 0.3793 -3.6458 C.2 1 noname 0.0271 17 C13 7.0205 -0.6636 -5.1088 C.2 1 noname -0.0285 18 S1 4.2235 1.6384 -3.3167 S 1 noname -0.0877 19 C14 6.1155 0.3774 -4.8408 C.2 1 noname 0.0124 20 O2 3.7134 2.2465 -4.6947 O.2 1 noname -0.1938 21 O3 4.8594 2.5125 -2.1517 O.2 1 noname -0.1938 22 N2 2.8954 0.9514 -2.5447 N.3 1 noname 0.1174 23 C15 2.1674 -0.0144 -3.1266 C.2 1 noname 0.0957 24 N3 2.3683 -0.5254 -4.3516 N.2 1 noname -0.1682 25 C16 1.0923 -0.6714 -2.5556 C.2 1 noname 0.0669 26 O4 1.4853 -1.4624 -4.5826 O.3 1 noname -0.3529 27 C17 0.6782 -1.5904 -3.5046 C.2 1 noname 0.0898 28 C18 -0.4277 -2.5413 -3.3845 C.3 1 noname 0.0587 29 H1 3.8368 -5.2329 -1.8740 H 1 noname 0.0641 30 H2 4.3048 -3.7478 2.7140 H 1 noname 0.0638 31 H3 6.2558 -4.1798 1.3890 H 1 noname 0.0626 32 H4 6.3948 -6.0039 -1.5569 H 1 noname 0.0411 33 H5 7.3228 -4.8568 -0.5859 H 1 noname 0.0411 34 H6 6.4907 -2.4447 -1.1318 H 1 noname 0.1371 35 H7 5.0125 -0.6576 -1.8518 H 1 noname 0.0656 36 H8 7.8325 -2.4696 -4.3918 H 1 noname 0.0639 37 H9 7.5585 -0.6615 -5.9758 H 1 noname 0.0623 38 H10 5.9924 1.1314 -5.5177 H 1 noname 0.0639 39 H11 2.6704 1.2465 -1.6506 H 1 noname 0.1523 40 H12 0.6952 -0.5183 -1.6285 H 1 noname 0.0682 41 H13 -0.9098 -2.4483 -2.4104 H 1 noname 0.0301 42 H14 -1.1598 -2.3442 -4.1675 H 1 noname 0.0301 43 H15 -0.0437 -3.5553 -3.4994 H 1 noname 0.0301 @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 29 1 8 6 8 2 9 6 30 1 10 7 9 1 11 7 8 1 12 8 31 1 13 9 10 1 14 9 32 1 15 9 33 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 34 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 35 1 24 15 17 2 25 15 36 1 26 16 18 1 27 16 19 2 28 17 19 1 29 17 37 1 30 18 20 2 31 18 21 2 32 18 22 1 33 19 38 1 34 22 23 1 35 22 39 1 36 23 24 2 37 23 25 1 38 24 26 1 39 25 27 2 40 25 40 1 41 26 27 1 42 27 28 1 43 28 41 1 44 28 42 1 45 28 43 1 @SUBSTRUCTURE 1 noname 1