@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446114 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.7144 -5.9783 4.0735 Cl 1 noname -0.0802 2 C1 3.0094 -5.1223 2.6396 C.2 1 noname 0.0043 3 C2 4.2773 -5.0992 2.0037 C.2 1 noname -0.0141 4 C3 1.9213 -4.4332 2.0646 C.2 1 noname 0.0076 5 C4 4.4182 -4.3842 0.7947 C.2 1 noname -0.0341 6 C5 5.4772 -5.7922 2.5367 C.3 1 noname 0.0482 7 C6 2.0792 -3.7232 0.8607 C.2 1 noname -0.0022 8 C7 3.3322 -3.7012 0.2258 C.2 1 noname -0.0226 9 C8 5.7662 -7.0231 1.7868 C.2 1 noname 0.1312 10 Cl2 0.7672 -2.9022 0.1778 Cl 1 noname -0.0826 11 O1 6.8461 -7.0880 1.1588 O.2 1 noname -0.2746 12 N1 4.8522 -8.0280 1.8228 N.3 1 noname -0.1348 13 C9 4.8821 -9.2500 1.2209 C.2 1 noname 0.0086 14 C10 3.7621 -10.0739 1.4519 C.2 1 noname -0.0115 15 C11 5.9231 -9.7449 0.4019 C.2 1 noname -0.0115 16 C12 3.6781 -11.3558 0.8840 C.2 1 noname 0.0217 17 C13 5.8400 -11.0268 -0.1669 C.2 1 noname 0.0217 18 C14 4.7180 -11.8387 0.0720 C.2 1 noname 0.0181 19 S1 4.6209 -13.4207 -0.6428 S 1 noname -0.0900 20 O2 3.3459 -14.1886 -0.0818 O.2 1 noname -0.1941 21 O3 6.0879 -14.0346 -0.6327 O.2 1 noname -0.1941 22 N2 4.3729 -13.1916 -2.2897 N.3 1 noname 0.1173 23 C15 3.2358 -12.6616 -2.7647 C.2 1 noname 0.0957 24 N3 2.1918 -12.2395 -2.0336 N.2 1 noname -0.1682 25 C16 2.9388 -12.4546 -4.0996 C.2 1 noname 0.0669 26 O4 1.2588 -11.7825 -2.8295 O.3 1 noname -0.3529 27 C17 1.6728 -11.8955 -4.1126 C.2 1 noname 0.0898 28 C18 0.8997 -11.4935 -5.2895 C.3 1 noname 0.0587 29 H1 1.0073 -4.4502 2.5217 H 1 noname 0.0653 30 H2 5.3232 -4.3592 0.3218 H 1 noname 0.0626 31 H3 5.3592 -6.0571 3.5858 H 1 noname 0.0411 32 H4 6.3342 -5.1181 2.4728 H 1 noname 0.0411 33 H5 3.4621 -3.1921 -0.6490 H 1 noname 0.0638 34 H6 4.0611 -7.8420 2.3528 H 1 noname 0.1371 35 H7 2.9951 -9.7398 2.0379 H 1 noname 0.0639 36 H8 6.7500 -9.1829 0.2080 H 1 noname 0.0639 37 H9 2.8570 -11.9357 1.0591 H 1 noname 0.0639 38 H10 6.5990 -11.3708 -0.7558 H 1 noname 0.0639 39 H11 5.0698 -13.4576 -2.9077 H 1 noname 0.1523 40 H12 3.5267 -12.6705 -4.9045 H 1 noname 0.0682 41 H13 1.4596 -11.6964 -6.2034 H 1 noname 0.0301 42 H14 -0.0362 -12.0504 -5.3114 H 1 noname 0.0301 43 H15 0.6827 -10.4274 -5.2304 H 1 noname 0.0301 @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 5 8 2 9 5 30 1 10 6 9 1 11 6 31 1 12 6 32 1 13 7 10 1 14 7 8 1 15 8 33 1 16 9 11 2 17 9 12 1 18 12 13 1 19 12 34 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 35 1 24 15 17 2 25 15 36 1 26 16 18 2 27 16 37 1 28 17 18 1 29 17 38 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 39 1 36 23 24 2 37 23 25 1 38 24 26 1 39 25 27 2 40 25 40 1 41 26 27 1 42 27 28 1 43 28 41 1 44 28 42 1 45 28 43 1 @SUBSTRUCTURE 1 noname 1