@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444629 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 21.3178 -18.6578 0.0000 Cl 1 noname -0.0004 2 C1 19.9848 -17.6458 0.2100 C.2 1 noname 0.0860 3 N1 20.1587 -16.3128 0.3530 N.2 1 noname -0.2167 4 N2 18.7338 -18.1558 0.2370 N.2 1 noname -0.2269 5 C2 19.1227 -15.4518 0.5301 C.2 1 noname 0.0435 6 C3 17.6507 -17.3608 0.4060 C.2 1 noname 0.0475 7 N3 19.3456 -14.1138 0.6541 N.3 1 noname 0.0043 8 C4 17.8067 -15.9637 0.5631 C.2 1 noname -0.0192 9 C5 16.3688 -17.9327 0.4231 C.2 1 noname 0.0407 10 C6 20.5505 -13.4888 0.6212 C.2 1 noname -0.0303 11 C7 16.6587 -15.1637 0.7431 C.2 1 noname 0.0263 12 C8 15.2198 -17.1317 0.5991 C.2 1 noname 0.0622 13 C9 20.6615 -12.3118 -0.1426 C.2 1 noname -0.0493 14 C10 21.6704 -13.9378 1.3512 C.2 1 noname -0.0493 15 C11 15.3717 -15.7326 0.7632 C.2 1 noname 0.0477 16 O1 13.9638 -17.6697 0.6162 O.3 1 noname -0.2628 17 C12 21.8764 -11.6088 -0.1976 C.2 1 noname -0.0364 18 C13 22.8844 -13.2338 1.2962 C.2 1 noname -0.0364 19 O2 14.3537 -14.8346 0.9442 O.3 1 noname -0.2652 20 C14 13.6977 -19.0696 0.4892 C.3 1 noname 0.0424 21 C15 22.9993 -12.0587 0.5303 C.2 1 noname -0.0443 22 C16 12.9677 -15.1806 0.9872 C.3 1 noname 0.0424 23 N4 24.2132 -11.4457 0.5114 N.3 1 noname -0.1451 24 C17 24.4582 -10.1167 0.3874 C.2 1 noname 0.1268 25 O3 23.5512 -9.2617 0.2774 O.2 1 noname -0.2773 26 C18 25.8490 -9.6637 0.4085 C.3 1 noname 0.0098 27 H1 18.5646 -13.5438 0.7222 H 1 noname 0.1357 28 H2 16.2747 -18.9417 0.3041 H 1 noname 0.0674 29 H3 16.7517 -14.1547 0.8612 H 1 noname 0.0659 30 H4 19.8585 -11.9668 -0.6696 H 1 noname 0.0639 31 H5 21.6034 -14.7787 1.9262 H 1 noname 0.0639 32 H6 21.9383 -10.7698 -0.7755 H 1 noname 0.0639 33 H7 23.6863 -13.5787 1.8263 H 1 noname 0.0639 34 H8 12.6207 -19.2275 0.5472 H 1 noname 0.0535 35 H9 14.0557 -19.4375 -0.4736 H 1 noname 0.0535 36 H10 14.1787 -19.6205 1.2972 H 1 noname 0.0535 37 H11 12.3837 -14.2726 1.1353 H 1 noname 0.0535 38 H12 12.6647 -15.6425 0.0463 H 1 noname 0.0535 39 H13 12.7717 -15.8635 1.8152 H 1 noname 0.0535 40 H14 24.9871 -12.0146 0.6404 H 1 noname 0.1370 41 H15 25.8920 -8.5797 0.2955 H 1 noname 0.0324 42 H16 26.3080 -9.9427 1.3565 H 1 noname 0.0324 43 H17 26.3960 -10.1307 -0.4113 H 1 noname 0.0324 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 8 1 10 7 10 1 11 7 27 1 12 8 11 2 13 9 12 1 14 9 28 1 15 10 13 2 16 10 14 1 17 11 15 1 18 11 29 1 19 12 16 1 20 12 15 2 21 13 17 1 22 13 30 1 23 14 18 2 24 14 31 1 25 15 19 1 26 16 20 1 27 17 21 2 28 17 32 1 29 18 21 1 30 18 33 1 31 19 22 1 32 20 34 1 33 20 35 1 34 20 36 1 35 21 23 1 36 22 37 1 37 22 38 1 38 22 39 1 39 23 24 1 40 23 40 1 41 24 25 2 42 24 26 1 43 26 41 1 44 26 42 1 45 26 43 1 @SUBSTRUCTURE 1 noname 1