@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442829 59 62 1 SMALL USER_CHARGES @ATOM 1 F1 6.1123 1.4150 2.2116 F 1 noname -0.1507 2 C1 7.2563 1.6331 1.6346 C.2 1 noname 0.0766 3 C2 8.0643 0.6281 1.0396 C.2 1 noname 0.0471 4 C3 7.6933 2.9702 1.6067 C.2 1 noname 0.0549 5 N1 7.8432 -0.7209 0.9497 N.3 1 noname -0.1249 6 C4 9.2793 1.0211 0.4407 C.2 1 noname 0.0118 7 N2 8.8703 3.2942 1.0207 N.2 1 noname -0.2431 8 C5 6.8372 -1.5229 1.4027 C.2 1 noname 0.0868 9 C6 9.6703 2.3682 0.4427 C.2 1 noname -0.0013 10 O1 5.8591 -1.0808 2.0448 O.2 1 noname -0.2773 11 C7 6.8951 -2.9189 1.1528 C.2 1 noname -0.0051 12 C8 8.1151 -3.5589 0.8408 C.2 1 noname 0.0035 13 C9 5.7310 -3.7119 1.2239 C.2 1 noname -0.0089 14 C10 8.1921 -4.9499 0.5979 C.2 1 noname -0.0156 15 C11 5.7850 -5.0909 0.9809 C.2 1 noname -0.0322 16 C12 9.4671 -5.5178 0.3419 C.2 1 noname -0.0212 17 C13 7.0000 -5.7248 0.6559 C.2 1 noname -0.0128 18 C14 9.9550 -6.5728 1.1440 C.2 1 noname 0.0087 19 C15 10.2871 -5.0288 -0.6980 C.2 1 noname -0.0207 20 C16 6.9390 -7.1739 0.3580 C.3 1 noname 0.0185 21 C17 11.2161 -7.1648 0.9080 C.2 1 noname 0.0015 22 C18 11.5481 -5.5967 -0.9409 C.2 1 noname -0.0380 23 N3 6.7089 -7.9358 1.5891 N.3 1 noname -0.3264 24 C19 11.6460 -8.2238 1.6901 C.2 1 noname 0.0879 25 C20 12.0070 -6.6587 -0.1459 C.2 1 noname -0.0038 26 O2 12.7751 -8.6818 1.5742 O.2 1 noname -0.2583 27 O3 10.8050 -8.7668 2.5712 O.3 1 noname -0.2074 28 C21 11.1729 -9.9178 3.3303 C.3 1 noname 0.0596 29 C22 10.0069 -10.3218 4.2464 C.3 1 noname -0.0172 30 C23 9.6078 -9.2077 5.2185 C.3 1 noname -0.0482 31 C24 8.7138 -10.6267 3.4734 C.3 1 noname -0.0482 32 C25 8.2007 -9.6137 5.6545 C.3 1 noname -0.0529 33 C26 7.5577 -10.2147 4.3985 C.3 1 noname -0.0529 34 H1 7.1242 3.7072 2.0267 H 1 noname 0.0871 35 H2 8.5382 -1.1988 0.4737 H 1 noname 0.1375 36 H3 9.8883 0.3291 0.0017 H 1 noname 0.0656 37 H4 10.5513 2.6503 0.0117 H 1 noname 0.0839 38 H5 8.9741 -3.0048 0.8089 H 1 noname 0.0637 39 H6 4.8299 -3.2858 1.4499 H 1 noname 0.0630 40 H7 4.9249 -5.6389 1.0310 H 1 noname 0.0626 41 H8 9.3769 -6.9208 1.9121 H 1 noname 0.0637 42 H9 9.9660 -4.2617 -1.2910 H 1 noname 0.0629 43 H10 6.1189 -7.3678 -0.3359 H 1 noname 0.0476 44 H11 7.8519 -7.5358 -0.1119 H 1 noname 0.0476 45 H12 12.1290 -5.2407 -1.7000 H 1 noname 0.0623 46 H13 7.5269 -7.7938 2.1851 H 1 noname 0.1187 47 H14 6.7009 -8.9238 1.3271 H 1 noname 0.1187 48 H15 12.9230 -7.0647 -0.3409 H 1 noname 0.0631 49 H16 11.4039 -10.7458 2.6573 H 1 noname 0.0576 50 H17 12.0509 -9.6947 3.9394 H 1 noname 0.0576 51 H18 10.2918 -11.2038 4.8224 H 1 noname 0.0326 52 H19 9.5687 -8.2456 4.7035 H 1 noname 0.0270 53 H20 10.2898 -9.1546 6.0676 H 1 noname 0.0270 54 H21 8.6667 -10.0367 2.5574 H 1 noname 0.0270 55 H22 8.6577 -11.6877 3.2294 H 1 noname 0.0270 56 H23 8.2657 -10.3747 6.4336 H 1 noname 0.0267 57 H24 7.6356 -8.7536 6.0176 H 1 noname 0.0267 58 H25 6.9466 -11.0786 4.6616 H 1 noname 0.0267 59 H26 6.9406 -9.4636 3.9035 H 1 noname 0.0267 @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 34 1 8 5 8 1 9 5 35 1 10 6 9 2 11 6 36 1 12 7 9 1 13 8 10 2 14 8 11 1 15 9 37 1 16 11 12 2 17 11 13 1 18 12 14 1 19 12 38 1 20 13 15 2 21 13 39 1 22 14 16 1 23 14 17 2 24 15 17 1 25 15 40 1 26 16 18 2 27 16 19 1 28 17 20 1 29 18 21 1 30 18 41 1 31 19 22 2 32 19 42 1 33 20 23 1 34 20 43 1 35 20 44 1 36 21 24 1 37 21 25 2 38 22 25 1 39 22 45 1 40 23 46 1 41 23 47 1 42 24 26 2 43 24 27 1 44 25 48 1 45 27 28 1 46 28 29 1 47 28 49 1 48 28 50 1 49 29 30 1 50 29 31 1 51 29 51 1 52 30 32 1 53 30 52 1 54 30 53 1 55 31 33 1 56 31 54 1 57 31 55 1 58 32 33 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1