@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446462 38 41 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.9094 -10.8383 3.4872 Cl 1 noname -0.0776 2 C1 9.9323 -11.5632 2.3463 C.2 1 noname -0.0026 3 C2 10.6882 -10.7952 1.4304 C.2 1 noname -0.0098 4 C3 10.0302 -12.9682 2.3254 C.2 1 noname 0.0008 5 N1 10.6452 -9.4402 1.4114 N.3 1 noname 0.0065 6 C4 11.5412 -11.4442 0.5184 C.2 1 noname -0.0375 7 C5 10.8802 -13.6181 1.4064 C.2 1 noname -0.0141 8 C6 9.6992 -8.7182 0.7645 C.2 1 noname 0.0267 9 C7 11.6331 -12.8451 0.5065 C.2 1 noname -0.0279 10 O1 11.0251 -14.9750 1.3325 O.3 1 noname -0.2800 11 N2 8.6882 -9.3142 0.0616 N.2 1 noname -0.2875 12 C8 9.7631 -7.3122 0.8265 C.2 1 noname -0.0216 13 C9 10.3231 -15.8720 2.1965 C.3 1 noname 0.0423 14 C10 7.7132 -8.6301 -0.5953 C.2 1 noname 0.0020 15 C11 8.7661 -6.5882 0.1576 C.2 1 noname 0.0284 16 C12 7.7541 -7.2301 -0.5432 C.2 1 noname -0.0589 17 N3 8.5781 -5.2632 0.0526 N.3 1 noname -0.0277 18 C13 6.9351 -6.2481 -1.0812 C.2 1 noname -0.0219 19 C14 7.4771 -5.0211 -0.6882 C.2 1 noname -0.0901 20 C15 6.9790 -3.7441 -0.9941 C.2 1 noname 0.0166 21 C16 7.5240 -2.5211 -0.6231 C.2 1 noname 0.0318 22 C17 5.8460 -3.4100 -1.7211 C.2 1 noname -0.0723 23 N4 6.7530 -1.5331 -1.1051 N.2 1 noname -0.2974 24 N5 5.7670 -2.0720 -1.7500 N.3 1 noname -0.0323 25 H1 9.4842 -13.5241 2.9844 H 1 noname 0.0666 26 H2 11.3411 -8.9592 1.8855 H 1 noname 0.1357 27 H3 12.0951 -10.8971 -0.1414 H 1 noname 0.0640 28 H4 12.2521 -13.3050 -0.1614 H 1 noname 0.0650 29 H5 10.5031 -6.8351 1.3436 H 1 noname 0.0676 30 H6 10.6050 -16.8949 1.9445 H 1 noname 0.0535 31 H7 10.5860 -15.6799 3.2375 H 1 noname 0.0535 32 H8 9.2451 -15.7609 2.0635 H 1 noname 0.0535 33 H9 6.9781 -9.1211 -1.1052 H 1 noname 0.0847 34 H10 9.1430 -4.5851 0.4527 H 1 noname 0.1528 35 H11 6.1001 -6.3970 -1.6491 H 1 noname 0.0650 36 H12 8.3739 -2.3890 -0.0731 H 1 noname 0.0863 37 H13 5.1880 -4.0580 -2.1540 H 1 noname 0.0813 38 H14 5.0640 -1.5730 -2.1950 H 1 noname 0.1747 @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 25 1 8 5 8 1 9 5 26 1 10 6 9 2 11 6 27 1 12 7 10 1 13 7 9 1 14 8 11 2 15 8 12 1 16 9 28 1 17 10 13 1 18 11 14 1 19 12 15 2 20 12 29 1 21 13 30 1 22 13 31 1 23 13 32 1 24 14 16 2 25 14 33 1 26 15 17 1 27 15 16 1 28 16 18 1 29 17 19 1 30 17 34 1 31 18 19 2 32 18 35 1 33 19 20 1 34 20 21 1 35 20 22 2 36 21 23 2 37 21 36 1 38 22 24 1 39 22 37 1 40 23 24 1 41 24 38 1 @SUBSTRUCTURE 1 noname 1