@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446914 37 40 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.3216 0.2639 0.0879 Cl 1 noname -0.0815 2 C1 8.1355 -0.1809 1.5081 C.2 1 noname -0.0042 3 C2 9.1695 -1.1549 1.5361 C.2 1 noname -0.0146 4 C3 7.7435 0.4591 2.7012 C.2 1 noname -0.0253 5 C4 9.7845 -1.4569 2.7702 C.2 1 noname -0.0425 6 C5 9.6595 -1.8849 0.3391 C.3 1 noname 0.0378 7 C6 8.3655 0.1441 3.9193 C.2 1 noname -0.0510 8 C7 9.3884 -0.8148 3.9543 C.2 1 noname -0.0559 9 N1 9.4015 -3.2919 0.4262 N.3 1 noname -0.1228 10 C8 8.1784 -3.8619 0.3522 C.2 1 noname 0.1143 11 C9 10.3035 -4.2849 0.5682 C.2 1 noname 0.0055 12 O1 7.1193 -3.2108 0.2043 O.2 1 noname -0.2715 13 C10 8.2633 -5.2619 0.4593 C.2 1 noname 0.0724 14 C11 9.6414 -5.5199 0.5963 C.2 1 noname -0.0085 15 C12 11.7035 -4.2028 0.6872 C.2 1 noname -0.0269 16 C13 7.1372 -6.1029 0.4223 C.2 1 noname 0.0283 17 C14 10.3884 -6.7069 0.7413 C.2 1 noname -0.0266 18 C15 12.4445 -5.3879 0.8333 C.2 1 noname -0.0410 19 N2 5.8811 -5.6359 0.2713 N.3 1 noname 0.0111 20 C16 6.9912 -7.4959 0.5223 C.2 1 noname 0.0594 21 C17 11.7894 -6.6339 0.8594 C.2 1 noname -0.0536 22 C18 5.0100 -6.6508 0.2764 C.2 1 noname -0.0244 23 O2 7.8642 -8.3739 0.6774 O.2 1 noname -0.2837 24 N3 5.6890 -7.7879 0.4304 N.3 1 noname 0.0462 25 S1 3.2939 -6.5108 0.1134 S.2 1 noname -0.1167 26 H1 7.0004 1.1612 2.6942 H 1 noname 0.0638 27 H2 10.5315 -2.1519 2.8093 H 1 noname 0.0626 28 H3 9.2004 -1.5178 -0.5778 H 1 noname 0.0491 29 H4 10.7295 -1.6929 0.2472 H 1 noname 0.0491 30 H5 8.0744 0.6112 4.7774 H 1 noname 0.0623 31 H6 9.8434 -1.0458 4.8374 H 1 noname 0.0622 32 H7 12.1795 -3.3007 0.6713 H 1 noname 0.0639 33 H8 9.9483 -7.6189 0.7624 H 1 noname 0.0629 34 H9 13.4605 -5.3458 0.9213 H 1 noname 0.0623 35 H10 5.6430 -4.6998 0.1744 H 1 noname 0.1362 36 H11 12.3344 -7.4898 0.9654 H 1 noname 0.0622 37 H12 5.3050 -8.6769 0.4704 H 1 noname 0.1393 @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 26 1 8 5 8 2 9 5 27 1 10 6 9 1 11 6 28 1 12 6 29 1 13 7 8 1 14 7 30 1 15 8 31 1 16 9 10 1 17 9 11 1 18 10 12 2 19 10 13 1 20 11 14 2 21 11 15 1 22 13 16 2 23 13 14 1 24 14 17 1 25 15 18 2 26 15 32 1 27 16 19 1 28 16 20 1 29 17 21 2 30 17 33 1 31 18 21 1 32 18 34 1 33 19 22 1 34 19 35 1 35 20 23 2 36 20 24 1 37 21 36 1 38 22 25 2 39 22 24 1 40 24 37 1 @SUBSTRUCTURE 1 noname 1