@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447092 45 48 1 SMALL USER_CHARGES @ATOM 1 F1 31.9240 -3.5124 0.6140 F 1 noname -0.1658 2 C1 30.7800 -2.9944 0.9610 C.2 1 noname 0.0244 3 C2 30.7240 -2.0544 2.0080 C.2 1 noname 0.0046 4 C3 29.6010 -3.3743 0.2891 C.2 1 noname 0.0001 5 C4 29.4790 -1.5104 2.3631 C.2 1 noname -0.0104 6 C5 28.3611 -2.8183 0.6572 C.2 1 noname -0.0163 7 C6 28.3040 -1.8753 1.7051 C.2 1 noname -0.0182 8 C7 29.2190 -0.5324 3.4071 C.3 1 noname -0.0125 9 N1 27.2510 -1.2013 2.2351 N.3 1 noname -0.1306 10 C8 27.6920 -0.3584 3.3041 C.3 1 noname 0.0150 11 C9 25.9410 -1.2542 1.8312 C.2 1 noname 0.1366 12 O1 25.5760 -1.9822 0.8803 O.2 1 noname -0.2721 13 C10 24.8890 -0.4372 2.4602 C.3 1 noname 0.0751 14 C11 24.5250 0.6837 1.5873 C.2 1 noname -0.0081 15 N2 25.4209 1.5986 1.2784 N.2 1 noname -0.2268 16 N3 23.2660 0.8017 1.0894 N.3 1 noname 0.0400 17 C12 25.1979 2.6586 0.4945 C.2 1 noname -0.0239 18 C13 22.9360 1.8457 0.2875 C.2 1 noname 0.0583 19 N4 26.2418 3.5246 0.2536 N.3 1 noname -0.1067 20 C14 23.9049 2.8136 -0.0353 C.2 1 noname 0.0684 21 O2 21.7731 1.9388 -0.1603 O.2 1 noname -0.2904 22 C15 27.5507 3.2966 0.7996 C.3 1 noname 0.0281 23 C16 26.1538 4.7186 -0.5393 C.3 1 noname 0.0281 24 C17 27.9566 4.4976 1.6665 C.3 1 noname 0.0599 25 C18 26.5627 5.9286 0.3156 C.3 1 noname 0.0599 26 O3 27.8435 5.6946 0.8976 O.3 1 noname -0.3786 27 H1 31.5709 -1.7714 2.5020 H 1 noname 0.0656 28 H2 29.6430 -4.0542 -0.4707 H 1 noname 0.0653 29 H3 27.5181 -3.1032 0.1602 H 1 noname 0.0640 30 H4 29.7349 0.4055 3.1981 H 1 noname 0.0330 31 H5 29.5039 -0.9213 4.3860 H 1 noname 0.0330 32 H6 27.2260 -0.6593 4.2441 H 1 noname 0.0443 33 H7 27.4560 0.6865 3.0932 H 1 noname 0.0443 34 H8 25.2170 -0.0362 3.4172 H 1 noname 0.0438 35 H9 24.0170 -1.0672 2.6403 H 1 noname 0.0438 36 H10 22.5960 0.1358 1.3064 H 1 noname 0.1386 37 H11 23.6529 3.5917 -0.6402 H 1 noname 0.0708 38 H12 28.2636 3.1997 -0.0212 H 1 noname 0.0459 39 H13 27.6186 2.3957 1.4096 H 1 noname 0.0459 40 H14 26.8467 4.6346 -1.3772 H 1 noname 0.0459 41 H15 25.1638 4.9126 -0.9422 H 1 noname 0.0459 42 H16 27.3026 4.5577 2.5375 H 1 noname 0.0580 43 H17 28.9865 4.3767 1.9996 H 1 noname 0.0580 44 H18 26.6087 6.8195 -0.3102 H 1 noname 0.0580 45 H19 25.8247 6.0826 1.1046 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 29 1 12 7 9 1 13 8 10 1 14 8 30 1 15 8 31 1 16 9 11 1 17 9 10 1 18 10 32 1 19 10 33 1 20 11 12 2 21 11 13 1 22 13 14 1 23 13 34 1 24 13 35 1 25 14 15 2 26 14 16 1 27 15 17 1 28 16 18 1 29 16 36 1 30 17 19 1 31 17 20 2 32 18 21 2 33 18 20 1 34 19 22 1 35 19 23 1 36 20 37 1 37 22 24 1 38 22 38 1 39 22 39 1 40 23 25 1 41 23 40 1 42 23 41 1 43 24 26 1 44 24 42 1 45 24 43 1 46 25 26 1 47 25 44 1 48 25 45 1 @SUBSTRUCTURE 1 noname 1