@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446255 48 51 1 SMALL USER_CHARGES @ATOM 1 F1 11.9599 1.3046 3.6559 F 1 noname -0.1636 2 C1 13.0639 1.3996 4.3409 C.2 1 noname 0.0398 3 C2 13.7829 0.2416 4.6779 C.2 1 noname 0.0194 4 C3 13.5379 2.6607 4.7410 C.2 1 noname 0.0254 5 C4 14.9729 0.3307 5.4220 C.2 1 noname 0.0044 6 C5 14.7379 2.7847 5.4780 C.2 1 noname 0.0139 7 N1 15.6259 -0.8312 5.6921 N.3 1 noname -0.1223 8 C6 15.4449 1.6058 5.8041 C.2 1 noname -0.0038 9 C7 15.2739 4.1028 5.9111 C.3 1 noname 0.4162 10 C8 16.3569 -1.1282 6.8022 C.2 1 noname 0.1202 11 F2 14.4978 5.1759 5.5361 F 1 noname -0.1661 12 F3 15.3768 4.1439 7.2811 F 1 noname -0.1661 13 F4 16.5219 4.3058 5.3741 F 1 noname -0.1661 14 O1 16.5148 -0.3051 7.7312 O.2 1 noname -0.2544 15 N2 16.9578 -2.3312 6.9682 N.3 1 noname -0.1261 16 C9 16.9058 -3.3762 6.1062 C.2 1 noname -0.0184 17 C10 15.6877 -3.8912 5.6162 C.2 1 noname -0.0296 18 C11 18.1108 -4.0002 5.7352 C.2 1 noname -0.0296 19 C12 15.6796 -4.9932 4.7462 C.2 1 noname -0.0378 20 C13 18.1038 -5.1022 4.8643 C.2 1 noname -0.0378 21 C14 16.8886 -5.6072 4.3493 C.2 1 noname -0.0389 22 C15 16.8796 -6.7301 3.4793 C.2 1 noname -0.0235 23 C16 16.3475 -6.7031 2.1563 C.2 1 noname -0.0010 24 C17 17.4156 -7.9391 3.9784 C.2 1 noname -0.0332 25 C18 16.3395 -7.9001 1.3763 C.2 1 noname -0.0451 26 C19 15.8405 -5.5200 1.5683 C.2 1 noname -0.0450 27 C20 17.4105 -9.1071 3.2054 C.2 1 noname -0.0509 28 C21 15.8004 -7.8640 0.0703 C.2 1 noname 0.0272 29 C22 16.8705 -9.0901 1.9134 C.2 1 noname -0.0304 30 C23 15.3234 -5.5450 0.2663 C.2 1 noname -0.0069 31 N3 15.3174 -6.7040 -0.4306 N.2 1 noname -0.2697 32 N4 15.7404 -8.9430 -0.7286 N.3 1 noname -0.1165 33 H1 13.4359 -0.6723 4.3820 H 1 noname 0.0670 34 H2 13.0048 3.4937 4.4900 H 1 noname 0.0659 35 H3 15.5288 -1.5402 5.0391 H 1 noname 0.1385 36 H4 16.3209 1.6838 6.3211 H 1 noname 0.0645 37 H5 17.5068 -2.4362 7.7603 H 1 noname 0.1385 38 H6 14.8026 -3.4682 5.8983 H 1 noname 0.0639 39 H7 18.9998 -3.6492 6.0963 H 1 noname 0.0639 40 H8 14.7846 -5.3511 4.4073 H 1 noname 0.0629 41 H9 18.9928 -5.5332 4.6043 H 1 noname 0.0629 42 H10 17.8046 -7.9821 4.9224 H 1 noname 0.0629 43 H11 15.8474 -4.6319 2.0704 H 1 noname 0.0645 44 H12 17.7965 -9.9721 3.5855 H 1 noname 0.0623 45 H13 16.8735 -9.9531 1.3684 H 1 noname 0.0630 46 H14 14.9534 -4.6929 -0.1556 H 1 noname 0.0840 47 H15 15.3613 -8.8610 -1.6166 H 1 noname 0.1258 48 H16 16.0724 -9.8000 -0.4205 H 1 noname 0.1258 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 2 7 4 34 1 8 5 7 1 9 5 8 2 10 6 9 1 11 6 8 1 12 7 10 1 13 7 35 1 14 8 36 1 15 9 11 1 16 9 12 1 17 9 13 1 18 10 14 2 19 10 15 1 20 15 16 1 21 15 37 1 22 16 17 2 23 16 18 1 24 17 19 1 25 17 38 1 26 18 20 2 27 18 39 1 28 19 21 2 29 19 40 1 30 20 21 1 31 20 41 1 32 21 22 1 33 22 23 1 34 22 24 2 35 23 25 1 36 23 26 2 37 24 27 1 38 24 42 1 39 25 28 2 40 25 29 1 41 26 30 1 42 26 43 1 43 27 29 2 44 27 44 1 45 28 31 1 46 28 32 1 47 29 45 1 48 30 31 2 49 30 46 1 50 32 47 1 51 32 48 1 @SUBSTRUCTURE 1 noname 1