@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448099 56 60 1 SMALL USER_CHARGES @ATOM 1 S1 16.4732 -26.2669 -6.1222 S 1 noname -0.0820 2 O1 15.0441 -26.4439 -5.4442 O.2 1 noname -0.1923 3 O2 17.8101 -26.8308 -5.4722 O.2 1 noname -0.1923 4 N1 16.7181 -24.6038 -6.2412 N.3 1 noname 0.0979 5 C1 16.4171 -26.8528 -7.7562 C.2 1 noname 0.0614 6 C2 16.8010 -23.7798 -5.1732 C.2 1 noname 0.0445 7 C3 17.4721 -26.5788 -8.6471 C.2 1 noname 0.1045 8 C4 15.3141 -27.6078 -8.1962 C.2 1 noname 0.0438 9 C5 16.9430 -22.3977 -5.3851 C.2 1 noname 0.0730 10 C6 16.7540 -24.2537 -3.8491 C.2 1 noname 0.0070 11 F1 18.4980 -25.8767 -8.2571 F 1 noname -0.1491 12 C7 17.4220 -27.0557 -9.9691 C.2 1 noname 0.0636 13 C8 15.2640 -28.0847 -9.5171 C.2 1 noname 0.0109 14 O3 16.9950 -21.9167 -6.6590 O.3 1 noname -0.2392 15 N2 17.0239 -21.5687 -4.3150 N.2 1 noname -0.2194 16 C9 16.8439 -23.3796 -2.7391 C.2 1 noname -0.0090 17 C10 16.3180 -27.8087 -10.4051 C.2 1 noname 0.0640 18 C11 17.1379 -20.5126 -6.8810 C.3 1 noname 0.0441 19 C12 16.9779 -22.0047 -3.0330 C.2 1 noname 0.0133 20 C13 16.8039 -23.8286 -1.3850 C.2 1 noname 0.0244 21 F2 16.2719 -28.2496 -11.6300 F 1 noname -0.1601 22 N3 16.7148 -22.9045 -0.3870 N.2 1 noname -0.2301 23 C14 16.8568 -25.1905 -1.0059 C.2 1 noname -0.0001 24 C15 16.6707 -23.1985 0.9360 C.2 1 noname 0.0426 25 C16 16.8157 -25.5435 0.3560 C.2 1 noname -0.0251 26 C17 16.7197 -24.5385 1.3430 C.2 1 noname 0.0187 27 C18 16.8677 -26.8844 0.7800 C.2 1 noname -0.0190 28 N4 16.6846 -24.8794 2.6531 N.2 1 noname -0.2479 29 C19 16.8227 -27.2283 2.1511 C.2 1 noname -0.0146 30 C20 16.7335 -26.1633 3.0822 C.2 1 noname 0.0371 31 C21 16.8616 -28.5953 2.5422 C.2 1 noname -0.0383 32 N5 16.7255 -26.3503 4.4112 N.3 1 noname -0.1150 33 C22 17.8135 -29.4803 1.9822 C.2 1 noname -0.0431 34 C23 15.9415 -29.1123 3.4842 C.2 1 noname -0.0431 35 C24 17.8505 -30.8342 2.3592 C.2 1 noname -0.0561 36 C25 15.9775 -30.4652 3.8623 C.2 1 noname -0.0561 37 C26 16.9324 -31.3262 3.3003 C.2 1 noname -0.0568 38 H1 16.8131 -24.2178 -7.1251 H 1 noname 0.1507 39 H2 14.5470 -27.8107 -7.5551 H 1 noname 0.0641 40 H3 16.6459 -25.2546 -3.7001 H 1 noname 0.0648 41 H4 18.1880 -26.8527 -10.6140 H 1 noname 0.0684 42 H5 14.4590 -28.6317 -9.8291 H 1 noname 0.0653 43 H6 18.0649 -20.1516 -6.4319 H 1 noname 0.0535 44 H7 16.2919 -19.9746 -6.4509 H 1 noname 0.0535 45 H8 17.1679 -20.3246 -7.9539 H 1 noname 0.0535 46 H9 17.0489 -21.3156 -2.2829 H 1 noname 0.0847 47 H10 16.9327 -25.9265 -1.7089 H 1 noname 0.0652 48 H11 16.6037 -22.4495 1.6251 H 1 noname 0.0862 49 H12 16.9277 -27.6244 0.0761 H 1 noname 0.0637 50 H13 16.7844 -27.2453 4.7803 H 1 noname 0.1258 51 H14 16.6704 -25.5843 5.0032 H 1 noname 0.1258 52 H15 18.4945 -29.1422 1.3013 H 1 noname 0.0629 53 H16 15.2285 -28.5062 3.8942 H 1 noname 0.0629 54 H17 18.5454 -31.4592 1.9493 H 1 noname 0.0622 55 H18 15.3064 -30.8222 4.5433 H 1 noname 0.0622 56 H19 16.9594 -32.3091 3.5744 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 38 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 39 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 40 1 19 12 17 2 20 12 41 1 21 13 17 1 22 13 42 1 23 14 18 1 24 15 19 2 25 16 20 1 26 16 19 1 27 17 21 1 28 18 43 1 29 18 44 1 30 18 45 1 31 19 46 1 32 20 22 1 33 20 23 2 34 22 24 2 35 23 25 1 36 23 47 1 37 24 26 1 38 24 48 1 39 25 27 2 40 25 26 1 41 26 28 2 42 27 29 1 43 27 49 1 44 28 30 1 45 29 31 1 46 29 30 2 47 30 32 1 48 31 33 2 49 31 34 1 50 32 50 1 51 32 51 1 52 33 35 1 53 33 52 1 54 34 36 2 55 34 53 1 56 35 37 2 57 35 54 1 58 36 37 1 59 36 55 1 60 37 56 1 @SUBSTRUCTURE 1 noname 1