@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442279 62 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 18.0036 -19.2849 -1.1753 Cl 1 noname -0.0607 2 C1 17.8376 -18.9498 0.4866 C.2 1 noname 0.0542 3 C2 16.9155 -17.9398 0.8537 C.2 1 noname 0.0560 4 C3 18.5855 -19.6448 1.4866 C.2 1 noname 0.0302 5 F1 16.1904 -17.2897 -0.0192 F 1 noname -0.1575 6 C4 16.7424 -17.5947 2.1997 C.2 1 noname 0.0108 7 C5 18.4005 -19.2617 2.8467 C.2 1 noname 0.0006 8 C6 19.5304 -20.7527 1.1217 C.3 1 noname 0.0348 9 C7 17.4884 -18.2446 3.1888 C.2 1 noname -0.0095 10 Cl2 19.2134 -19.9767 4.1537 Cl 1 noname -0.0816 11 S1 19.2474 -22.2957 2.0267 S.3 1 noname -0.1006 12 C8 21.0064 -20.3317 1.2557 C.3 1 noname -0.0487 13 C9 17.8244 -23.0346 1.3528 C.2 1 noname -0.0033 14 C10 17.8603 -24.3505 0.8678 C.2 1 noname 0.0470 15 C11 16.6063 -22.3416 1.2888 C.2 1 noname -0.0065 16 N1 16.7453 -24.9044 0.3329 N.2 1 noname -0.2588 17 N2 18.9902 -25.0635 0.9229 N.3 1 noname -0.1125 18 C12 15.4443 -22.9235 0.7339 C.2 1 noname -0.0344 19 C13 15.5632 -24.2434 0.2469 C.2 1 noname 0.0102 20 C14 14.2133 -22.2174 0.7039 C.2 1 noname 0.0130 21 C15 12.9822 -22.6094 0.1870 C.2 1 noname 0.0297 22 C16 13.9482 -20.9584 1.2290 C.2 1 noname -0.0664 23 N3 12.0702 -21.6473 0.4190 N.2 1 noname -0.2932 24 N4 12.6501 -20.6703 1.0450 N.3 1 noname -0.0216 25 C17 11.9991 -19.4853 1.4951 C.3 1 noname 0.0475 26 C18 12.0560 -19.3922 3.0331 C.3 1 noname -0.0191 27 C19 12.6450 -18.2323 0.8742 C.3 1 noname -0.0191 28 C20 11.4670 -18.0602 3.5162 C.3 1 noname 0.0089 29 C21 12.0380 -16.9432 1.4492 C.3 1 noname 0.0089 30 N5 12.1299 -16.9591 2.8792 N.3 1 noname -0.0621 31 C22 12.8899 -16.0761 3.6083 C.2 1 noname -0.0337 32 O1 13.2838 -16.4630 4.7333 O.2 1 noname -0.2912 33 N6 13.2709 -14.8140 3.2253 N.3 1 noname -0.0662 34 C23 12.5818 -14.0490 2.2354 C.3 1 noname -0.0048 35 C24 14.3168 -14.1470 3.9384 C.3 1 noname -0.0048 36 H1 16.0764 -16.8656 2.4648 H 1 noname 0.0654 37 H2 19.4184 -21.0407 0.0798 H 1 noname 0.0468 38 H3 17.3443 -17.9726 4.1628 H 1 noname 0.0639 39 H4 21.6453 -21.1316 0.8798 H 1 noname 0.0245 40 H5 21.2713 -20.1356 2.2918 H 1 noname 0.0245 41 H6 21.1893 -19.4346 0.6628 H 1 noname 0.0245 42 H7 16.5723 -21.4025 1.6778 H 1 noname 0.0642 43 H8 19.0062 -25.9724 0.5849 H 1 noname 0.1258 44 H9 19.7902 -24.6704 1.3039 H 1 noname 0.1258 45 H10 14.7622 -24.7233 -0.1640 H 1 noname 0.0846 46 H11 12.7872 -23.4943 -0.2828 H 1 noname 0.0863 47 H12 14.6191 -20.3533 1.7020 H 1 noname 0.0816 48 H13 10.9520 -19.5142 1.1872 H 1 noname 0.0527 49 H14 13.0900 -19.4572 3.3731 H 1 noname 0.0299 50 H15 11.4880 -20.2152 3.4681 H 1 noname 0.0299 51 H16 13.7159 -18.2262 1.0862 H 1 noname 0.0299 52 H17 12.4990 -18.2502 -0.2057 H 1 noname 0.0299 53 H18 10.4060 -18.0281 3.2613 H 1 noname 0.0436 54 H19 11.5510 -18.0241 4.6042 H 1 noname 0.0436 55 H20 10.9929 -16.8632 1.1483 H 1 noname 0.0436 56 H21 12.5999 -16.1292 0.9992 H 1 noname 0.0436 57 H22 12.3907 -13.0490 2.6274 H 1 noname 0.0399 58 H23 13.1957 -13.9609 1.3385 H 1 noname 0.0399 59 H24 11.6148 -14.4829 1.9785 H 1 noname 0.0399 60 H25 14.5188 -13.1639 3.5094 H 1 noname 0.0399 61 H26 14.0327 -14.0169 4.9844 H 1 noname 0.0399 62 H27 15.2337 -14.7379 3.8884 H 1 noname 0.0399 @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 36 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 37 1 15 9 38 1 16 11 13 1 17 12 39 1 18 12 40 1 19 12 41 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 42 1 26 16 19 2 27 17 43 1 28 17 44 1 29 18 20 1 30 18 19 1 31 19 45 1 32 20 21 1 33 20 22 2 34 21 23 2 35 21 46 1 36 22 24 1 37 22 47 1 38 23 24 1 39 24 25 1 40 25 26 1 41 25 27 1 42 25 48 1 43 26 28 1 44 26 49 1 45 26 50 1 46 27 29 1 47 27 51 1 48 27 52 1 49 28 30 1 50 28 53 1 51 28 54 1 52 29 30 1 53 29 55 1 54 29 56 1 55 30 31 1 56 31 32 2 57 31 33 1 58 33 34 1 59 33 35 1 60 34 57 1 61 34 58 1 62 34 59 1 63 35 60 1 64 35 61 1 65 35 62 1 @SUBSTRUCTURE 1 noname 1