@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444385 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 29.7395 0.3462 3.6402 Cl 1 noname -0.0706 2 C1 29.8325 -0.4587 5.1293 C.2 1 noname 0.0329 3 C2 29.0984 -1.6397 5.3874 C.2 1 noname 0.0274 4 C3 30.6765 0.0633 6.1264 C.2 1 noname -0.0039 5 N1 28.2773 -2.2026 4.4664 N.3 1 noname -0.1267 6 C4 29.2374 -2.2877 6.6295 C.2 1 noname 0.0277 7 C5 30.7984 -0.5866 7.3645 C.2 1 noname 0.0030 8 C6 27.0172 -1.7705 4.1884 C.2 1 noname 0.1234 9 C7 30.0844 -1.7746 7.6366 C.2 1 noname 0.0055 10 O1 26.5621 -0.7825 4.8145 O.2 1 noname -0.2701 11 C8 26.2091 -2.4055 3.2074 C.2 1 noname 0.1147 12 C9 30.2093 -2.4246 8.8547 C.2 1 noname 0.0876 13 C10 26.6471 -3.5376 2.4554 C.2 1 noname 0.1282 14 C11 24.9140 -1.9225 2.9364 C.2 1 noname 0.0444 15 O2 30.9433 -1.9785 9.7278 O.2 1 noname -0.2585 16 O3 29.5313 -3.5526 9.0888 O.3 1 noname -0.2099 17 O4 27.7741 -4.0555 2.6114 O.2 1 noname -0.2690 18 N2 25.8380 -4.1095 1.5204 N.3 1 noname -0.1036 19 C12 24.0939 -2.5335 1.9614 C.2 1 noname 0.0279 20 C13 29.6652 -4.2246 10.3429 C.3 1 noname 0.0457 21 C14 24.5889 -3.6464 1.2534 C.2 1 noname 0.0704 22 C15 22.7968 -2.0964 1.6464 C.2 1 noname 0.0389 23 N3 23.8268 -4.2504 0.3124 N.2 1 noname -0.1689 24 N4 22.0817 -2.7424 0.6944 N.2 1 noname -0.1957 25 C16 22.5777 -3.8124 0.0234 C.2 1 noname 0.1242 26 O5 21.8616 -4.4614 -0.9335 O.3 1 noname -0.2091 27 C17 20.5435 -4.0153 -1.2545 C.3 1 noname 0.0456 28 H1 31.2114 0.9174 5.9585 H 1 noname 0.0639 29 H2 28.6093 -2.9796 3.9914 H 1 noname 0.1375 30 H3 28.7093 -3.1456 6.7996 H 1 noname 0.0648 31 H4 31.4194 -0.1885 8.0716 H 1 noname 0.0631 32 H5 24.5539 -1.1134 3.4485 H 1 noname 0.0640 33 H6 26.1660 -4.8755 1.0264 H 1 noname 0.1390 34 H7 29.0372 -5.1156 10.3409 H 1 noname 0.0536 35 H8 30.7042 -4.5196 10.4979 H 1 noname 0.0536 36 H9 29.3492 -3.5665 11.1540 H 1 noname 0.0536 37 H10 22.3867 -1.2943 2.1285 H 1 noname 0.0848 38 H11 20.5694 -2.9842 -1.6115 H 1 noname 0.0536 39 H12 19.8984 -4.0802 -0.3764 H 1 noname 0.0536 40 H13 20.1364 -4.6513 -2.0405 H 1 noname 0.0536 @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 5 8 1 9 5 29 1 10 6 9 2 11 6 30 1 12 7 9 1 13 7 31 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 32 1 25 16 20 1 26 18 21 1 27 18 33 1 28 19 22 1 29 19 21 2 30 20 34 1 31 20 35 1 32 20 36 1 33 21 23 1 34 22 24 2 35 22 37 1 36 23 25 2 37 24 25 1 38 25 26 1 39 26 27 1 40 27 38 1 41 27 39 1 42 27 40 1 @SUBSTRUCTURE 1 noname 1