@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439153 45 49 1 SMALL USER_CHARGES @ATOM 1 F1 15.3564 -1.2949 -0.3452 F 1 noname -0.1512 2 C1 14.0594 -1.1809 -0.4441 C.2 1 noname 0.0706 3 C2 13.4674 -0.5678 -1.5670 C.2 1 noname 0.0640 4 C3 13.2474 -1.6818 0.5898 C.2 1 noname 0.0107 5 F2 14.1973 -0.0948 -2.5400 F 1 noname -0.1519 6 C4 12.0674 -0.4598 -1.6460 C.2 1 noname 0.0076 7 C5 11.8444 -1.5768 0.5148 C.2 1 noname -0.0352 8 C6 11.2614 -0.9608 -0.6100 C.2 1 noname -0.0438 9 C7 10.9874 -2.0998 1.5989 C.3 1 noname 0.0014 10 N1 10.1474 -3.1527 1.1359 N.3 1 noname -0.0171 11 N2 10.5843 -4.2846 0.6800 N.2 1 noname -0.2925 12 C8 8.8034 -3.1307 1.1140 C.2 1 noname -0.0607 13 C9 9.5293 -5.0376 0.3340 C.2 1 noname 0.0299 14 C10 8.3544 -4.3406 0.5980 C.2 1 noname 0.0139 15 C11 7.0324 -4.7845 0.3641 C.2 1 noname -0.0124 16 C12 5.8114 -4.2425 0.7811 C.2 1 noname -0.0009 17 C13 6.6863 -5.9185 -0.3798 C.2 1 noname -0.0951 18 C14 4.8003 -5.0494 0.2692 C.2 1 noname 0.0690 19 C15 5.4603 -3.1335 1.5711 C.2 1 noname -0.0098 20 N3 5.3503 -6.0494 -0.4257 N.3 1 noname -0.0338 21 N4 3.4963 -4.7824 0.4982 N.2 1 noname -0.2492 22 C16 4.0953 -2.8434 1.8201 C.2 1 noname -0.0334 23 C17 3.1283 -3.7103 1.2492 C.2 1 noname 0.0134 24 C18 3.7113 -1.7295 2.6162 C.2 1 noname 0.0125 25 C19 2.4263 -1.2954 2.9352 C.2 1 noname 0.0293 26 C20 4.5282 -0.8114 3.2692 C.2 1 noname -0.0685 27 N5 2.4972 -0.2064 3.7172 N.2 1 noname -0.2950 28 N6 3.7472 0.0725 3.9103 N.3 1 noname -0.0247 29 C21 4.2161 1.1575 4.6903 C.3 1 noname -0.0380 30 H1 13.6793 -2.1268 1.4008 H 1 noname 0.0657 31 H2 11.6324 -0.0178 -2.4569 H 1 noname 0.0654 32 H3 10.2464 -0.8787 -0.6779 H 1 noname 0.0627 33 H4 11.5983 -2.4907 2.4149 H 1 noname 0.0540 34 H5 10.3874 -1.2768 1.9949 H 1 noname 0.0540 35 H6 8.2274 -2.3446 1.4080 H 1 noname 0.0816 36 H7 9.5883 -5.9785 -0.0578 H 1 noname 0.0863 37 H8 7.3443 -6.5524 -0.8347 H 1 noname 0.0796 38 H9 6.1903 -2.5475 1.9702 H 1 noname 0.0637 39 H10 4.8643 -6.7524 -0.8846 H 1 noname 0.1537 40 H11 2.1322 -3.5473 1.3963 H 1 noname 0.0846 41 H12 1.5553 -1.7294 2.6292 H 1 noname 0.0863 42 H13 5.5481 -0.8054 3.2693 H 1 noname 0.0815 43 H14 3.3711 1.7146 5.0983 H 1 noname 0.0453 44 H15 4.8251 0.7836 5.5143 H 1 noname 0.0453 45 H16 4.8161 1.8255 4.0713 H 1 noname 0.0453 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 30 1 8 6 8 2 9 6 31 1 10 7 9 1 11 7 8 1 12 8 32 1 13 9 10 1 14 9 33 1 15 9 34 1 16 10 11 1 17 10 12 1 18 11 13 2 19 12 14 2 20 12 35 1 21 13 14 1 22 13 36 1 23 14 15 1 24 15 16 1 25 15 17 2 26 16 18 2 27 16 19 1 28 17 20 1 29 17 37 1 30 18 21 1 31 18 20 1 32 19 22 2 33 19 38 1 34 20 39 1 35 21 23 2 36 22 24 1 37 22 23 1 38 23 40 1 39 24 25 1 40 24 26 2 41 25 27 2 42 25 41 1 43 26 28 1 44 26 42 1 45 27 28 1 46 28 29 1 47 29 43 1 48 29 44 1 49 29 45 1 @SUBSTRUCTURE 1 noname 1