@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446090 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 18.8026 -8.0425 -8.2257 Cl 1 noname -0.0648 2 C1 18.0766 -6.5294 -7.9817 C.2 1 noname 0.0376 3 C2 18.8135 -5.4163 -7.5206 C.2 1 noname 0.0514 4 C3 16.6995 -6.3893 -8.2456 C.2 1 noname -0.0078 5 F1 20.0915 -5.4943 -7.2595 F 1 noname -0.1578 6 C4 18.1695 -4.1803 -7.3316 C.2 1 noname 0.0018 7 C5 16.0485 -5.1533 -8.0526 C.2 1 noname -0.0451 8 C6 16.7964 -4.0492 -7.5975 C.2 1 noname -0.0381 9 C7 14.6025 -5.0162 -8.3325 C.3 1 noname 0.0468 10 C8 13.8194 -4.7412 -7.1185 C.2 1 noname 0.1312 11 O1 13.1643 -3.6762 -7.0725 O.2 1 noname -0.2746 12 N1 13.8373 -5.6592 -6.1155 N.3 1 noname -0.1348 13 C9 13.1942 -5.6411 -4.9134 C.2 1 noname 0.0087 14 C10 12.3162 -4.6300 -4.4574 C.2 1 noname -0.0115 15 C11 13.4452 -6.7421 -4.0704 C.2 1 noname -0.0115 16 C12 11.7101 -4.7240 -3.1923 C.2 1 noname 0.0218 17 C13 12.8441 -6.8350 -2.8033 C.2 1 noname 0.0218 18 C14 11.9731 -5.8250 -2.3603 C.2 1 noname 0.0182 19 S1 11.2230 -5.9299 -0.7963 S 1 noname -0.0874 20 O2 9.6570 -5.8728 -1.0592 O.2 1 noname -0.1936 21 O3 11.9190 -7.0758 0.0597 O.2 1 noname -0.1936 22 N2 11.4660 -4.4788 0.0187 N.3 1 noname 0.1251 23 C15 12.6929 -4.0318 0.3248 C.2 1 noname 0.1022 24 S2 12.9269 -2.5378 1.1708 S.3 1 noname -0.1788 25 N3 13.8108 -4.6958 -0.0071 N.2 1 noname -0.2129 26 C16 14.6208 -2.8587 1.0489 C.2 1 noname 0.0337 27 C17 14.9088 -4.0477 0.3959 C.2 1 noname 0.0311 28 H1 16.1615 -7.1903 -8.5806 H 1 noname 0.0642 29 H2 18.6984 -3.3722 -6.9995 H 1 noname 0.0653 30 H3 16.3414 -3.1461 -7.4574 H 1 noname 0.0626 31 H4 14.4584 -4.2042 -9.0485 H 1 noname 0.0411 32 H5 14.2104 -5.9302 -8.7815 H 1 noname 0.0411 33 H6 14.3952 -6.4341 -6.2804 H 1 noname 0.1371 34 H7 12.1052 -3.8190 -5.0343 H 1 noname 0.0639 35 H8 14.0741 -7.4860 -4.3763 H 1 noname 0.0639 36 H9 11.0781 -3.9889 -2.8763 H 1 noname 0.0639 37 H10 13.0411 -7.6380 -2.2053 H 1 noname 0.0639 38 H11 10.6939 -3.9558 0.2758 H 1 noname 0.1530 39 H12 15.3378 -2.2347 1.4219 H 1 noname 0.0756 40 H13 15.8568 -4.3907 0.2379 H 1 noname 0.0848 @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 6 8 2 9 6 29 1 10 7 9 1 11 7 8 1 12 8 30 1 13 9 10 1 14 9 31 1 15 9 32 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 33 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 34 1 24 15 17 2 25 15 35 1 26 16 18 2 27 16 36 1 28 17 18 1 29 17 37 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 38 1 36 23 24 1 37 23 25 2 38 24 26 1 39 25 27 1 40 26 27 2 41 26 39 1 42 27 40 1 @SUBSTRUCTURE 1 noname 1