@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443562 57 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.9911 -15.8612 0.9863 Cl 1 noname -0.0597 2 C1 8.5290 -17.1802 0.0143 C.2 1 noname 0.0577 3 C2 8.6350 -18.4801 0.5644 C.2 1 noname 0.0566 4 C3 8.0760 -17.0081 -1.3255 C.2 1 noname 0.0352 5 F1 9.0450 -18.6961 1.7874 F 1 noname -0.1575 6 C4 8.3050 -19.6031 -0.2064 C.2 1 noname 0.0110 7 C5 7.7449 -18.1621 -2.0865 C.2 1 noname 0.0043 8 C6 7.9779 -15.6641 -1.9675 C.3 1 noname 0.0816 9 C7 7.8619 -19.4450 -1.5244 C.2 1 noname -0.0089 10 Cl2 7.2069 -18.0790 -3.6954 Cl 1 noname -0.0804 11 O1 8.9229 -15.4791 -3.0344 O.3 1 noname -0.2612 12 C8 10.2498 -15.3460 -2.7454 C.2 1 noname 0.0199 13 C9 10.8768 -14.0900 -2.7503 C.2 1 noname 0.0480 14 C10 11.0278 -16.4729 -2.4333 C.2 1 noname -0.0039 15 N1 12.1907 -13.9939 -2.4333 N.2 1 noname -0.2576 16 N2 10.1937 -12.9789 -3.0573 N.3 1 noname -0.1076 17 C11 12.3887 -16.3659 -2.0703 C.2 1 noname -0.0338 18 C12 12.9487 -15.0689 -2.0982 C.2 1 noname -0.0087 19 C13 13.1387 -17.5128 -1.6732 C.2 1 noname -0.0376 20 C14 12.5006 -18.5818 -0.9932 C.2 1 noname -0.0289 21 C15 14.5316 -17.6218 -1.9342 C.2 1 noname -0.0371 22 C16 13.2346 -19.7137 -0.6091 C.2 1 noname -0.0182 23 C17 15.2676 -18.7587 -1.5441 C.2 1 noname -0.0289 24 C18 14.5945 -19.7957 -0.8831 C.2 1 noname -0.0103 25 C19 12.7596 -20.9196 0.0878 C.3 1 noname 0.0731 26 N3 15.0565 -20.9576 -0.4241 N.3 1 noname -0.1350 27 C20 14.0505 -21.6466 0.1418 C.2 1 noname 0.1346 28 C21 12.2085 -20.5756 1.4918 C.3 1 noname -0.0222 29 C22 11.6855 -21.6586 -0.7451 C.3 1 noname -0.0222 30 O2 14.2095 -22.7745 0.6569 O.2 1 noname -0.2722 31 C23 11.5735 -21.8016 2.1659 C.3 1 noname -0.0008 32 C24 11.0805 -22.8366 0.0339 C.3 1 noname -0.0008 33 N4 10.5094 -22.3605 1.3089 N.3 1 noname -0.3062 34 C25 9.8474 -23.4764 2.0040 C.3 1 noname -0.0133 35 H1 8.3909 -20.5410 0.1885 H 1 noname 0.0654 36 H2 8.0969 -14.8461 -1.2594 H 1 noname 0.0624 37 H3 6.9749 -15.5550 -2.3844 H 1 noname 0.0624 38 H4 7.6288 -20.2770 -2.0703 H 1 noname 0.0639 39 H5 10.5787 -17.3879 -2.4642 H 1 noname 0.0658 40 H6 10.6407 -12.1189 -3.0512 H 1 noname 0.1258 41 H7 9.2537 -13.0399 -3.2872 H 1 noname 0.1258 42 H8 13.9266 -14.9168 -1.8482 H 1 noname 0.0846 43 H9 11.5066 -18.5427 -0.7641 H 1 noname 0.0632 44 H10 15.0236 -16.8737 -2.4251 H 1 noname 0.0629 45 H11 16.2655 -18.8267 -1.7411 H 1 noname 0.0639 46 H12 15.9754 -21.2625 -0.4860 H 1 noname 0.1371 47 H13 11.4375 -19.8096 1.3998 H 1 noname 0.0294 48 H14 13.0055 -20.1886 2.1309 H 1 noname 0.0294 49 H15 12.1145 -22.0295 -1.6790 H 1 noname 0.0294 50 H16 10.8755 -20.9696 -0.9870 H 1 noname 0.0294 51 H17 11.1424 -21.4835 3.1159 H 1 noname 0.0430 52 H18 12.3384 -22.5535 2.3629 H 1 noname 0.0430 53 H19 11.8454 -23.5925 0.2169 H 1 noname 0.0430 54 H20 10.2904 -23.2785 -0.5750 H 1 noname 0.0430 55 H21 9.0453 -23.8744 1.3800 H 1 noname 0.0394 56 H22 10.5633 -24.2724 2.2180 H 1 noname 0.0394 57 H23 9.4153 -23.1224 2.9410 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 2 36 22 25 1 37 23 24 1 38 23 45 1 39 24 26 1 40 25 27 1 41 25 28 1 42 25 29 1 43 26 27 1 44 26 46 1 45 27 30 2 46 28 31 1 47 28 47 1 48 28 48 1 49 29 32 1 50 29 49 1 51 29 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