@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446089 39 41 1 SMALL USER_CHARGES @ATOM 1 Cl1 16.7069 -3.4002 -6.8081 Cl 1 noname -0.0729 2 C1 15.2530 -4.1131 -7.3210 C.2 1 noname 0.0198 3 C2 14.3579 -3.4911 -8.2269 C.2 1 noname 0.0182 4 C3 14.9439 -5.3879 -6.8070 C.2 1 noname -0.0127 5 Cl2 14.6279 -1.9571 -8.9048 Cl 1 noname -0.0732 6 C4 13.1749 -4.1600 -8.5998 C.2 1 noname -0.0176 7 C5 13.7579 -6.0539 -7.1759 C.2 1 noname -0.0395 8 C6 12.8789 -5.4308 -8.0808 C.2 1 noname -0.0432 9 C7 13.4479 -7.3907 -6.6269 C.3 1 noname 0.0468 10 C8 13.1888 -7.3457 -5.1799 C.2 1 noname 0.1312 11 O1 13.9727 -7.9626 -4.4249 O.2 1 noname -0.2746 12 N1 12.1089 -6.6486 -4.7379 N.3 1 noname -0.1348 13 C9 11.6668 -6.4526 -3.4639 C.2 1 noname 0.0088 14 C10 12.2797 -6.9445 -2.2879 C.2 1 noname -0.0114 15 C11 10.4918 -5.6836 -3.3339 C.2 1 noname -0.0114 16 C12 11.7297 -6.6745 -1.0240 C.2 1 noname 0.0219 17 C13 9.9388 -5.4146 -2.0709 C.2 1 noname 0.0219 18 C14 10.5567 -5.9095 -0.9099 C.2 1 noname 0.0182 19 S1 9.8697 -5.5675 0.6499 S 1 noname -0.0856 20 O2 8.3177 -5.8904 0.5370 O.2 1 noname -0.1934 21 O3 10.8066 -6.1504 1.7959 O.2 1 noname -0.1934 22 N2 9.8407 -3.8956 0.8260 N.3 1 noname 0.1354 23 C15 10.9665 -3.1685 0.9040 C.2 1 noname 0.1467 24 S2 10.9295 -1.4486 1.0931 S.3 1 noname -0.1284 25 N3 12.1934 -3.7025 0.8331 N.2 1 noname -0.1404 26 C16 12.6543 -1.5755 1.0621 C.2 1 noname 0.0938 27 N4 13.1303 -2.8205 0.9211 N.2 1 noname -0.1465 28 H1 15.5838 -5.8449 -6.1539 H 1 noname 0.0641 29 H2 12.5189 -3.7290 -9.2527 H 1 noname 0.0638 30 H3 12.0179 -5.8988 -8.3637 H 1 noname 0.0626 31 H4 12.5669 -7.8126 -7.1138 H 1 noname 0.0411 32 H5 14.2908 -8.0556 -6.8248 H 1 noname 0.0411 33 H6 11.5788 -6.2296 -5.4338 H 1 noname 0.1371 34 H7 13.1316 -7.5004 -2.3349 H 1 noname 0.0639 35 H8 10.0288 -5.3146 -4.1658 H 1 noname 0.0639 36 H9 12.1857 -7.0344 -0.1850 H 1 noname 0.0639 37 H10 9.0878 -4.8576 -1.9949 H 1 noname 0.0639 38 H11 8.9837 -3.4485 0.8760 H 1 noname 0.1531 39 H12 13.2642 -0.7625 1.1452 H 1 noname 0.0980 @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 28 1 8 6 8 2 9 6 29 1 10 7 9 1 11 7 8 1 12 8 30 1 13 9 10 1 14 9 31 1 15 9 32 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 33 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 34 1 24 15 17 2 25 15 35 1 26 16 18 2 27 16 36 1 28 17 18 1 29 17 37 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 38 1 36 23 24 1 37 23 25 2 38 24 26 1 39 25 27 1 40 26 27 2 41 26 39 1 @SUBSTRUCTURE 1 noname 1