@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443561 57 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 26.9538 -29.6947 -3.1402 Cl 1 noname -0.0597 2 C1 28.1267 -28.4607 -3.1792 C.2 1 noname 0.0577 3 C2 29.4856 -28.8377 -3.2951 C.2 1 noname 0.0566 4 C3 27.7766 -27.0838 -3.0781 C.2 1 noname 0.0352 5 F1 29.8645 -30.0855 -3.3941 F 1 noname -0.1575 6 C4 30.4914 -27.8606 -3.3041 C.2 1 noname 0.0110 7 C5 28.8135 -26.1118 -3.0781 C.2 1 noname 0.0043 8 C6 26.3657 -26.6297 -2.9621 C.3 1 noname 0.0816 9 C7 30.1584 -26.5057 -3.1921 C.2 1 noname -0.0089 10 Cl2 28.5175 -24.4438 -2.9480 Cl 1 noname -0.0804 11 O1 26.1476 -26.1267 -1.6401 O.3 1 noname -0.2612 12 C8 24.9216 -25.6267 -1.3321 C.2 1 noname 0.0200 13 C9 23.8276 -26.4626 -1.0511 C.2 1 noname 0.0487 14 C10 24.7356 -24.2357 -1.2730 C.2 1 noname -0.0032 15 N1 22.6297 -25.9136 -0.7440 N.2 1 noname -0.2574 16 N2 23.9486 -27.7965 -1.0770 N.3 1 noname -0.1076 17 C11 23.4796 -23.6677 -0.9520 C.2 1 noname -0.0336 18 C12 22.4266 -24.5736 -0.6890 C.2 1 noname -0.0081 19 C13 23.2866 -22.2527 -0.9009 C.2 1 noname -0.0313 20 C14 22.0386 -21.6737 -1.2509 C.2 1 noname -0.0186 21 C15 24.3385 -21.3827 -0.5019 C.2 1 noname -0.0442 22 C16 21.8806 -20.2818 -1.1988 C.2 1 noname -0.0083 23 C17 24.1645 -19.9858 -0.4549 C.2 1 noname -0.0402 24 N3 20.8116 -19.5437 -1.4877 N.3 1 noname -0.1348 25 C18 22.9205 -19.4438 -0.8098 C.2 1 noname -0.0212 26 C19 21.1025 -18.2457 -1.3037 C.2 1 noname 0.1346 27 C20 22.4974 -18.0318 -0.8477 C.3 1 noname 0.0731 28 O2 20.2695 -17.3357 -1.5046 O.2 1 noname -0.2722 29 C21 22.5734 -17.3777 0.5512 C.3 1 noname -0.0222 30 C22 23.3373 -17.2168 -1.8596 C.3 1 noname -0.0222 31 C23 22.2353 -15.8788 0.4873 C.3 1 noname -0.0008 32 C24 22.9683 -15.7248 -1.8205 C.3 1 noname -0.0008 33 N4 23.1362 -15.1887 -0.4555 N.3 1 noname -0.3062 34 C25 22.8442 -13.7447 -0.4545 C.3 1 noname -0.0133 35 H1 31.4714 -28.1336 -3.3870 H 1 noname 0.0654 36 H2 25.6527 -27.4276 -3.1620 H 1 noname 0.0624 37 H3 26.1766 -25.8457 -3.6990 H 1 noname 0.0624 38 H4 30.9073 -25.8107 -3.1960 H 1 noname 0.0639 39 H5 25.5335 -23.6367 -1.4850 H 1 noname 0.0658 40 H6 23.1816 -28.3554 -0.8800 H 1 noname 0.1258 41 H7 24.8055 -28.2004 -1.2880 H 1 noname 0.1258 42 H8 21.4966 -24.2346 -0.4400 H 1 noname 0.0846 43 H9 21.2536 -22.2517 -1.5548 H 1 noname 0.0646 44 H10 25.2464 -21.7616 -0.2309 H 1 noname 0.0629 45 H11 24.9313 -19.3777 -0.1648 H 1 noname 0.0626 46 H12 19.9536 -19.8856 -1.7827 H 1 noname 0.1371 47 H13 23.5872 -17.4747 0.9422 H 1 noname 0.0294 48 H14 21.8863 -17.8707 1.2412 H 1 noname 0.0294 49 H15 23.1883 -17.5957 -2.8725 H 1 noname 0.0294 50 H16 24.3952 -17.3057 -1.6076 H 1 noname 0.0294 51 H17 21.1953 -15.7457 0.1863 H 1 noname 0.0430 52 H18 22.3653 -15.4567 1.4853 H 1 noname 0.0430 53 H19 23.6322 -15.1917 -2.5025 H 1 noname 0.0430 54 H20 21.9402 -15.5887 -2.1585 H 1 noname 0.0430 55 H21 23.5281 -13.2297 -1.1304 H 1 noname 0.0394 56 H22 21.8172 -13.5627 -0.7774 H 1 noname 0.0394 57 H23 22.9791 -13.3417 0.5504 H 1 noname 0.0394 @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 8 1 8 6 9 2 9 6 35 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 36 1 14 8 37 1 15 9 38 1 16 11 12 1 17 12 13 2 18 12 14 1 19 13 15 1 20 13 16 1 21 14 17 2 22 14 39 1 23 15 18 2 24 16 40 1 25 16 41 1 26 17 19 1 27 17 18 1 28 18 42 1 29 19 20 2 30 19 21 1 31 20 22 1 32 20 43 1 33 21 23 2 34 21 44 1 35 22 24 1 36 22 25 2 37 23 25 1 38 23 45 1 39 24 26 1 40 24 46 1 41 25 27 1 42 26 28 2 43 26 27 1 44 27 29 1 45 27 30 1 46 29 31 1 47 29 47 1 48 29 48 1 49 30 32 1 50 30 49 1 51 30 50 1 52 31 33 1 53 31 51 1 54 31 52 1 55 32 33 1 56 32 53 1 57 32 54 1 58 33 34 1 59 34 55 1 60 34 56 1 61 34 57 1 @SUBSTRUCTURE 1 noname 1