@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439161 48 52 1 SMALL USER_CHARGES @ATOM 1 F1 32.4048 -2.7736 6.6832 F 1 noname -0.1653 2 C1 31.4728 -3.6835 6.7103 C.2 1 noname 0.0242 3 C2 31.5737 -4.8205 5.8884 C.2 1 noname -0.0043 4 C3 30.3628 -3.5295 7.5603 C.2 1 noname -0.0135 5 C4 30.5687 -5.8084 5.9094 C.2 1 noname -0.0310 6 C5 29.3578 -4.5114 7.5883 C.2 1 noname -0.0436 7 C6 29.4608 -5.6463 6.7664 C.2 1 noname -0.0591 8 C7 30.6647 -7.0013 5.0415 C.3 1 noname -0.0002 9 N1 29.5967 -7.0693 4.1036 N.3 1 noname -0.0358 10 N2 28.7197 -8.0222 4.0686 N.2 1 noname -0.3231 11 C8 29.3546 -6.1883 3.1196 C.2 1 noname -0.0628 12 C9 27.8667 -7.7942 3.0547 C.2 1 noname 0.0300 13 C10 28.2317 -6.6072 2.4177 C.2 1 noname 0.0171 14 C11 26.7387 -8.6771 2.7458 C.3 1 noname 0.0437 15 C12 27.6226 -5.9592 1.3158 C.2 1 noname -0.0122 16 C13 27.6586 -4.6052 0.9688 C.2 1 noname -0.0008 17 C14 26.8456 -6.5612 0.3199 C.2 1 noname -0.0944 18 C15 26.9286 -4.4502 -0.2040 C.2 1 noname 0.0690 19 C16 28.2315 -3.4702 1.5698 C.2 1 noname -0.0098 20 N3 26.4506 -5.6421 -0.5759 N.3 1 noname -0.0330 21 N4 26.7775 -3.2412 -0.7899 N.2 1 noname -0.2492 22 C17 28.0765 -2.1962 0.9679 C.2 1 noname -0.0334 23 C18 27.3315 -2.1292 -0.2379 C.2 1 noname 0.0134 24 C19 28.6394 -1.0302 1.5549 C.2 1 noname 0.0125 25 C20 29.4103 -0.9292 2.7109 C.2 1 noname 0.0293 26 C21 28.5484 0.2867 1.1160 C.2 1 noname -0.0685 27 N5 29.7413 0.3547 2.9229 N.2 1 noname -0.2950 28 N6 29.2253 1.0677 1.9720 N.3 1 noname -0.0247 29 C22 29.3623 2.4727 1.8600 C.3 1 noname -0.0380 30 H1 32.3796 -4.9274 5.2715 H 1 noname 0.0656 31 H2 30.2838 -2.7065 8.1593 H 1 noname 0.0653 32 H3 28.5528 -4.3994 8.2053 H 1 noname 0.0623 33 H4 28.7258 -6.3543 6.7895 H 1 noname 0.0626 34 H5 31.6086 -7.0022 4.4916 H 1 noname 0.0540 35 H6 30.6457 -7.8912 5.6735 H 1 noname 0.0540 36 H7 29.9166 -5.3603 2.9227 H 1 noname 0.0816 37 H8 26.6757 -9.4660 3.4958 H 1 noname 0.0296 38 H9 25.8097 -8.1061 2.7509 H 1 noname 0.0296 39 H10 26.8836 -9.1350 1.7679 H 1 noname 0.0296 40 H11 26.6206 -7.5531 0.2589 H 1 noname 0.0796 41 H12 28.7424 -3.5692 2.4448 H 1 noname 0.0637 42 H13 25.9066 -5.8111 -1.3609 H 1 noname 0.1537 43 H14 27.1924 -1.2381 -0.7138 H 1 noname 0.0846 44 H15 29.6893 -1.7041 3.3139 H 1 noname 0.0863 45 H16 28.0523 0.6147 0.2870 H 1 noname 0.0815 46 H17 29.9602 2.8567 2.6880 H 1 noname 0.0453 47 H18 29.8572 2.7217 0.9201 H 1 noname 0.0453 48 H19 28.3782 2.9427 1.8850 H 1 noname 0.0453 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 31 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 32 1 12 7 33 1 13 8 9 1 14 8 34 1 15 8 35 1 16 9 10 1 17 9 11 1 18 10 12 2 19 11 13 2 20 11 36 1 21 12 14 1 22 12 13 1 23 13 15 1 24 14 37 1 25 14 38 1 26 14 39 1 27 15 16 1 28 15 17 2 29 16 18 2 30 16 19 1 31 17 20 1 32 17 40 1 33 18 21 1 34 18 20 1 35 19 22 2 36 19 41 1 37 20 42 1 38 21 23 2 39 22 24 1 40 22 23 1 41 23 43 1 42 24 25 1 43 24 26 2 44 25 27 2 45 25 44 1 46 26 28 1 47 26 45 1 48 27 28 1 49 28 29 1 50 29 46 1 51 29 47 1 52 29 48 1 @SUBSTRUCTURE 1 noname 1