@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444637 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 19.5417 -13.2629 -1.3120 Cl 1 noname -0.0004 2 C1 18.3826 -12.1729 -0.7510 C.2 1 noname 0.0861 3 N1 18.6836 -10.8609 -0.6239 N.2 1 noname -0.2166 4 N2 17.1446 -12.5988 -0.4199 N.2 1 noname -0.2268 5 C2 17.7976 -9.9349 -0.1789 C.2 1 noname 0.0435 6 C3 16.2026 -11.7388 0.0320 C.2 1 noname 0.0475 7 N3 18.1285 -8.6169 -0.0549 N.3 1 noname 0.0075 8 C4 16.4956 -10.3618 0.1700 C.2 1 noname -0.0192 9 C5 14.9276 -12.2267 0.3620 C.2 1 noname 0.0407 10 C6 19.2975 -7.9628 -0.3258 C.2 1 noname -0.0138 11 C7 15.4856 -9.4968 0.6421 C.2 1 noname 0.0263 12 C8 13.9186 -11.3587 0.8321 C.2 1 noname 0.0622 13 C9 19.2874 -6.5808 -0.0587 C.2 1 noname -0.0423 14 C10 20.4844 -8.5328 -0.8377 C.2 1 noname -0.0423 15 C11 14.2056 -9.9788 0.9711 C.2 1 noname 0.0477 16 O1 12.6706 -11.8147 1.1551 O.3 1 noname -0.2628 17 C12 20.4224 -5.7868 -0.2897 C.2 1 noname -0.0182 18 C13 21.6213 -7.7398 -1.0697 C.2 1 noname -0.0182 19 O2 13.3316 -9.0217 1.4102 O.3 1 noname -0.2652 20 C14 12.2786 -13.1866 1.0481 C.3 1 noname 0.0424 21 C15 21.6103 -6.3537 -0.7996 C.2 1 noname -0.0346 22 C16 11.9795 -9.2757 1.7982 C.3 1 noname 0.0424 23 C17 22.7612 -5.5647 -1.0366 C.2 1 noname 0.0022 24 O3 23.8141 -6.0666 -1.4896 O.2 1 noname -0.2982 25 N4 22.7952 -4.2437 -0.7936 N.3 1 noname -0.0886 26 H1 17.4205 -8.0499 0.2831 H 1 noname 0.1357 27 H2 14.7376 -13.2237 0.2561 H 1 noname 0.0674 28 H3 15.6735 -8.4988 0.7481 H 1 noname 0.0659 29 H4 18.4434 -6.1398 0.3112 H 1 noname 0.0639 30 H5 20.5444 -9.5247 -1.0507 H 1 noname 0.0639 31 H6 20.3723 -4.7888 -0.0797 H 1 noname 0.0631 32 H7 22.4623 -8.1847 -1.4406 H 1 noname 0.0631 33 H8 11.2375 -13.2786 1.3571 H 1 noname 0.0535 34 H9 12.3705 -13.5276 0.0162 H 1 noname 0.0535 35 H10 12.8955 -13.8076 1.6991 H 1 noname 0.0535 36 H11 11.5185 -8.3347 2.0982 H 1 noname 0.0535 37 H12 11.4165 -9.6906 0.9612 H 1 noname 0.0535 38 H13 11.9515 -9.9646 2.6432 H 1 noname 0.0535 39 H14 23.6071 -3.7467 -0.9725 H 1 noname 0.1274 40 H15 22.0151 -3.7897 -0.4415 H 1 noname 0.1274 @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 26 1 12 8 11 2 13 9 12 1 14 9 27 1 15 10 13 2 16 10 14 1 17 11 15 1 18 11 28 1 19 12 16 1 20 12 15 2 21 13 17 1 22 13 29 1 23 14 18 2 24 14 30 1 25 15 19 1 26 16 20 1 27 17 21 2 28 17 31 1 29 18 21 1 30 18 32 1 31 19 22 1 32 20 33 1 33 20 34 1 34 20 35 1 35 21 23 1 36 22 36 1 37 22 37 1 38 22 38 1 39 23 24 2 40 23 25 1 41 25 39 1 42 25 40 1 @SUBSTRUCTURE 1 noname 1