@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444083 53 55 1 SMALL USER_CHARGES @ATOM 1 F1 35.6044 -3.4141 4.8540 F 1 noname -0.1649 2 C1 34.6013 -3.8580 4.1520 C.2 1 noname 0.0277 3 C2 33.2993 -3.4010 4.4171 C.2 1 noname -0.0024 4 C3 34.8153 -4.7970 3.1301 C.2 1 noname -0.0024 5 C4 32.2172 -3.8799 3.6591 C.2 1 noname -0.0252 6 C5 33.7322 -5.2749 2.3731 C.2 1 noname -0.0252 7 C6 32.4152 -4.8199 2.6201 C.2 1 noname -0.0398 8 C7 31.3201 -5.3108 1.8562 C.2 1 noname -0.0240 9 C8 30.3111 -4.4818 1.3112 C.2 1 noname 0.0441 10 C9 31.1861 -6.6928 1.6032 C.2 1 noname 0.0148 11 N1 29.2900 -5.0317 0.6103 N.2 1 noname -0.2473 12 N2 30.3490 -3.1327 1.4372 N.3 1 noname -0.1003 13 N3 30.1380 -7.1777 0.8973 N.2 1 noname -0.2707 14 C10 29.1840 -6.3627 0.3993 C.2 1 noname 0.0761 15 C11 29.3650 -2.2537 0.9063 C.3 1 noname 0.0129 16 N4 28.1550 -6.8847 -0.2925 N.3 1 noname -0.0706 17 C12 29.8919 -0.8126 1.0154 C.3 1 noname -0.0349 18 C13 28.0299 -2.3726 1.6694 C.3 1 noname -0.0349 19 C14 27.1169 -6.0846 -0.8355 C.3 1 noname 0.0029 20 C15 28.8659 0.1813 0.4484 C.3 1 noname -0.0255 21 C16 26.9999 -1.3826 1.1044 C.3 1 noname -0.0255 22 C17 26.0939 -6.9776 -1.5494 C.3 1 noname -0.0404 23 C18 27.5299 0.0564 1.1955 C.3 1 noname 0.0542 24 C19 24.9569 -6.1255 -2.1334 C.3 1 noname -0.0549 25 O1 26.5849 0.9444 0.6155 O.3 1 noname -0.3930 26 C20 23.9268 -7.0155 -2.8404 C.3 1 noname -0.0653 27 H1 33.1353 -2.7219 5.1611 H 1 noname 0.0653 28 H2 35.7592 -5.1349 2.9331 H 1 noname 0.0653 29 H3 31.2782 -3.5439 3.8782 H 1 noname 0.0630 30 H4 33.9142 -5.9529 1.6312 H 1 noname 0.0630 31 H5 31.8750 -7.3538 1.9662 H 1 noname 0.0848 32 H6 31.1090 -2.7387 1.8913 H 1 noname 0.1299 33 H7 29.2030 -2.4826 -0.1495 H 1 noname 0.0468 34 H8 28.1239 -7.8456 -0.4175 H 1 noname 0.1312 35 H9 30.0869 -0.5706 2.0614 H 1 noname 0.0283 36 H10 30.8209 -0.7226 0.4514 H 1 noname 0.0283 37 H11 28.1939 -2.1606 2.7274 H 1 noname 0.0283 38 H12 27.6319 -3.3816 1.5694 H 1 noname 0.0283 39 H13 27.5349 -5.3736 -1.5504 H 1 noname 0.0433 40 H14 26.6169 -5.5366 -0.0344 H 1 noname 0.0433 41 H15 29.2479 1.1964 0.5615 H 1 noname 0.0293 42 H16 28.7108 -0.0236 -0.6114 H 1 noname 0.0293 43 H17 26.7969 -1.6296 0.0614 H 1 noname 0.0293 44 H18 26.0749 -1.4635 1.6754 H 1 noname 0.0293 45 H19 26.5889 -7.5205 -2.3564 H 1 noname 0.0279 46 H20 25.6788 -7.6925 -0.8374 H 1 noname 0.0279 47 H21 27.6729 0.3254 2.2435 H 1 noname 0.0600 48 H22 24.4628 -5.5775 -1.3294 H 1 noname 0.0264 49 H23 25.3668 -5.4145 -2.8514 H 1 noname 0.0264 50 H24 25.7018 0.9305 1.0405 H 1 noname 0.2104 51 H25 23.1298 -6.3934 -3.2484 H 1 noname 0.0230 52 H26 24.4078 -7.5615 -3.6523 H 1 noname 0.0230 53 H27 23.5018 -7.7234 -2.1294 H 1 noname 0.0230 @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 29 1 10 6 7 1 11 6 30 1 12 7 8 1 13 8 9 2 14 8 10 1 15 9 11 1 16 9 12 1 17 10 13 2 18 10 31 1 19 11 14 2 20 12 15 1 21 12 32 1 22 13 14 1 23 14 16 1 24 15 17 1 25 15 18 1 26 15 33 1 27 16 19 1 28 16 34 1 29 17 20 1 30 17 35 1 31 17 36 1 32 18 21 1 33 18 37 1 34 18 38 1 35 19 22 1 36 19 39 1 37 19 40 1 38 20 23 1 39 20 41 1 40 20 42 1 41 21 23 1 42 21 43 1 43 21 44 1 44 22 24 1 45 22 45 1 46 22 46 1 47 23 25 1 48 23 47 1 49 24 26 1 50 24 48 1 51 24 49 1 52 25 50 1 53 26 51 1 54 26 52 1 55 26 53 1 @SUBSTRUCTURE 1 noname 1