@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4088 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.1984 -2.0426 -2.8426 Cl 1 noname -0.0728 2 C1 4.8464 -2.3305 -2.5506 C.2 1 noname 0.0204 3 C2 5.8394 -2.2635 -3.5596 C.2 1 noname 0.0184 4 C3 5.2213 -2.6505 -1.2295 C.2 1 noname -0.0108 5 Cl2 5.5003 -1.8874 -5.1816 Cl 1 noname -0.0732 6 C4 7.1844 -2.5154 -3.2245 C.2 1 noname -0.0171 7 C5 6.5644 -2.9155 -0.8974 C.2 1 noname -0.0367 8 C6 7.5433 -2.8354 -1.9054 C.2 1 noname -0.0413 9 C7 6.9543 -3.2484 0.4926 C.3 1 noname 0.0363 10 N1 7.6243 -4.5335 0.5956 N.3 1 noname -0.1253 11 C8 8.9973 -4.5384 0.7467 C.2 1 noname 0.1048 12 C9 6.9202 -5.7334 0.5437 C.2 1 noname -0.0094 13 O1 9.6043 -3.4413 0.7848 O.2 1 noname -0.2720 14 C10 9.7383 -5.7474 0.8358 C.2 1 noname 0.0339 15 C11 7.6062 -6.9825 0.6207 C.2 1 noname -0.0173 16 C12 5.5081 -5.7474 0.4177 C.2 1 noname 0.0068 17 C13 11.1503 -5.7423 0.9848 C.2 1 noname 0.0678 18 C14 9.0362 -6.9824 0.7688 C.2 1 noname 0.0009 19 C15 6.8502 -8.1805 0.5518 C.2 1 noname -0.0009 20 C16 4.7790 -6.9404 0.3528 C.2 1 noname 0.0330 21 O2 11.8693 -4.5972 1.0519 O.3 1 noname -0.2672 22 C17 11.8653 -6.9463 1.0689 C.2 1 noname 0.0359 23 C18 9.7902 -8.1814 0.8559 C.2 1 noname -0.0371 24 C19 5.4550 -8.1664 0.4168 C.2 1 noname 0.0273 25 O3 3.4329 -6.8763 0.2298 O.3 1 noname -0.2749 26 O4 13.2103 -6.9273 1.2129 O.3 1 noname -0.2750 27 C20 11.1842 -8.1663 1.0049 C.2 1 noname -0.0008 28 O5 4.7930 -9.3454 0.3569 O.3 1 noname -0.2761 29 H1 4.5123 -2.6965 -0.4954 H 1 noname 0.0642 30 H2 7.9153 -2.4674 -3.9365 H 1 noname 0.0638 31 H3 8.5233 -3.0113 -1.6823 H 1 noname 0.0626 32 H4 6.0892 -3.2324 1.1587 H 1 noname 0.0490 33 H5 7.5903 -2.4304 0.8396 H 1 noname 0.0490 34 H6 4.9830 -4.8773 0.3758 H 1 noname 0.0668 35 H7 7.3001 -9.0925 0.5988 H 1 noname 0.0658 36 H8 12.8343 -4.7402 1.1539 H 1 noname 0.2183 37 H9 9.3411 -9.0944 0.8139 H 1 noname 0.0630 38 H10 2.9728 -7.7373 0.1889 H 1 noname 0.2183 39 H11 13.6282 -7.8123 1.2670 H 1 noname 0.2183 40 H12 11.6992 -9.0453 1.0660 H 1 noname 0.0651 41 H13 3.8219 -9.2794 0.2659 H 1 noname 0.2183 @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 29 1 8 6 8 2 9 6 30 1 10 7 9 1 11 7 8 1 12 8 31 1 13 9 10 1 14 9 32 1 15 9 33 1 16 10 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 16 1 22 14 17 2 23 14 18 1 24 15 19 1 25 15 18 1 26 16 20 2 27 16 34 1 28 17 21 1 29 17 22 1 30 18 23 2 31 19 24 2 32 19 35 1 33 20 25 1 34 20 24 1 35 21 36 1 36 22 26 1 37 22 27 2 38 23 27 1 39 23 37 1 40 24 28 1 41 25 38 1 42 26 39 1 43 27 40 1 44 28 41 1 @SUBSTRUCTURE 1 noname 1