@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446120 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.7191 -5.2542 -1.1760 Cl 1 noname -0.0729 2 C1 3.2820 -5.3452 -0.5160 C.2 1 noname 0.0198 3 C2 4.4579 -5.4021 -1.3049 C.2 1 noname 0.0182 4 C3 3.3880 -5.3651 0.8890 C.2 1 noname -0.0127 5 Cl2 4.4449 -5.4020 -3.0038 Cl 1 noname -0.0732 6 C4 5.7138 -5.4641 -0.6699 C.2 1 noname -0.0176 7 C5 4.6439 -5.4461 1.5230 C.2 1 noname -0.0395 8 C6 5.8058 -5.4840 0.7300 C.2 1 noname -0.0432 9 C7 4.7398 -5.4890 2.9970 C.3 1 noname 0.0468 10 C8 4.1607 -6.7229 3.5520 C.2 1 noname 0.1312 11 O1 3.1707 -6.6139 4.3081 O.2 1 noname -0.2746 12 N1 4.7316 -7.9128 3.2261 N.3 1 noname -0.1348 13 C9 4.3686 -9.1757 3.5911 C.2 1 noname 0.0089 14 C10 3.2606 -9.5177 4.4002 C.2 1 noname -0.0114 15 C11 5.1815 -10.2166 3.0972 C.2 1 noname -0.0114 16 C12 2.9725 -10.8606 4.6942 C.2 1 noname 0.0220 17 C13 4.8985 -11.5595 3.3953 C.2 1 noname 0.0220 18 C14 3.7895 -11.8885 4.1922 C.2 1 noname 0.0183 19 S1 3.4315 -13.5564 4.5323 S 1 noname -0.0873 20 O2 3.4504 -14.2523 3.1014 O.2 1 noname -0.1931 21 O3 2.1454 -13.6353 5.4643 O.2 1 noname -0.1931 22 N2 4.7464 -14.1903 5.3883 N.3 1 noname 0.1217 23 C15 4.9953 -13.8202 6.6723 C.2 1 noname 0.0969 24 C16 5.5723 -15.1322 4.7094 C.3 1 noname 0.0119 25 N3 6.0032 -14.2802 7.4353 N.2 1 noname -0.1661 26 C17 4.2863 -12.9122 7.4434 C.2 1 noname 0.0676 27 O4 5.9661 -13.7262 8.6194 O.3 1 noname -0.3514 28 C18 4.9202 -12.8732 8.6724 C.2 1 noname 0.0902 29 C19 4.5451 -12.0601 9.8304 C.3 1 noname 0.0588 30 H1 2.5449 -5.3261 1.4660 H 1 noname 0.0641 31 H2 6.5728 -5.5000 -1.2218 H 1 noname 0.0638 32 H3 6.7247 -5.5330 1.1701 H 1 noname 0.0626 33 H4 4.2138 -4.6250 3.4090 H 1 noname 0.0411 34 H5 5.7807 -5.4299 3.3181 H 1 noname 0.0411 35 H6 5.5066 -7.8507 2.6462 H 1 noname 0.1371 36 H7 2.6445 -8.7996 4.7762 H 1 noname 0.0639 37 H8 5.9885 -9.9986 2.5113 H 1 noname 0.0639 38 H9 2.1655 -11.0895 5.2742 H 1 noname 0.0639 39 H10 5.4944 -12.2995 3.0253 H 1 noname 0.0639 40 H11 6.3922 -15.4971 5.3304 H 1 noname 0.0413 41 H12 4.9612 -15.9831 4.4034 H 1 noname 0.0413 42 H13 5.9922 -14.6622 3.8194 H 1 noname 0.0413 43 H14 3.4612 -12.3781 7.1714 H 1 noname 0.0682 44 H15 3.6711 -11.4481 9.6014 H 1 noname 0.0301 45 H16 4.3131 -12.7160 10.6685 H 1 noname 0.0301 46 H17 5.3780 -11.4110 10.0995 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 30 1 8 6 8 2 9 6 31 1 10 7 9 1 11 7 8 1 12 8 32 1 13 9 10 1 14 9 33 1 15 9 34 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 35 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 36 1 24 15 17 2 25 15 37 1 26 16 18 2 27 16 38 1 28 17 18 1 29 17 39 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 24 1 36 23 25 2 37 23 26 1 38 24 40 1 39 24 41 1 40 24 42 1 41 25 27 1 42 26 28 2 43 26 43 1 44 27 28 1 45 28 29 1 46 29 44 1 47 29 45 1 48 29 46 1 @SUBSTRUCTURE 1 noname 1