@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447837 59 64 1 SMALL USER_CHARGES @ATOM 1 S1 11.8510 2.1977 -4.5823 S.3 1 noname -0.1804 2 C1 12.1989 0.7348 -5.4482 C.2 1 noname 0.0782 3 C2 12.2149 3.1068 -6.0103 C.2 1 noname 0.0548 4 N1 12.5659 0.9608 -6.7212 N.2 1 noname -0.2198 5 C3 12.0959 -0.5441 -4.8442 C.2 1 noname -0.0439 6 C4 12.1298 4.5198 -6.0512 C.2 1 noname -0.0085 7 C5 12.5829 2.2578 -7.0512 C.2 1 noname 0.0374 8 C6 12.2908 -1.7661 -5.5421 C.2 1 noname -0.0190 9 C7 11.7758 -0.5980 -3.4691 C.2 1 noname -0.0174 10 C8 11.7278 5.2199 -4.8931 C.2 1 noname -0.0166 11 C9 12.4298 5.2689 -7.2112 C.2 1 noname -0.0166 12 C10 12.1598 -2.9820 -4.8480 C.2 1 noname -0.0290 13 C11 12.6187 -1.8290 -6.9810 C.3 1 noname 0.0063 14 C12 11.6388 -1.8130 -2.7561 C.2 1 noname -0.0254 15 C13 11.6278 6.6209 -4.8931 C.2 1 noname 0.0016 16 C14 12.3308 6.6709 -7.2111 C.2 1 noname 0.0016 17 C15 11.8397 -3.0100 -3.4830 C.2 1 noname 0.0101 18 C16 11.2877 -1.8379 -1.2910 C.3 1 noname 0.0314 19 C17 11.9287 7.3680 -6.0531 C.2 1 noname 0.0064 20 O1 11.7297 -4.2259 -2.8999 O.3 1 noname -0.2839 21 C18 12.4067 -2.5429 -0.4739 C.3 1 noname -0.0405 22 C19 11.1127 -0.4209 -0.6689 C.3 1 noname -0.0405 23 C20 9.9437 -2.5859 -1.0719 C.3 1 noname -0.0405 24 C21 11.8306 8.7761 -6.0570 C.2 1 noname 0.0847 25 C22 12.0346 -2.6278 1.0180 C.3 1 noname -0.0400 26 C23 10.7516 -0.4879 0.8260 C.3 1 noname -0.0400 27 C24 9.5916 -2.6689 0.4250 C.3 1 noname -0.0400 28 O2 11.4736 9.4151 -5.0410 O.2 1 noname -0.2598 29 O3 12.1196 9.5001 -7.1610 O.3 1 noname -0.2191 30 C25 11.8726 -1.2098 1.5911 C.3 1 noname -0.0475 31 C26 10.7156 -3.4038 1.1791 C.3 1 noname -0.0475 32 C27 9.4286 -1.2508 0.9971 C.3 1 noname -0.0475 33 H1 12.8418 2.5779 -7.9852 H 1 noname 0.0855 34 H2 11.6378 0.2769 -2.9680 H 1 noname 0.0634 35 H3 11.5007 4.7179 -4.0331 H 1 noname 0.0629 36 H4 12.7238 4.8039 -8.0711 H 1 noname 0.0629 37 H5 12.2967 -3.8649 -5.3430 H 1 noname 0.0653 38 H6 11.8317 -1.3430 -7.5590 H 1 noname 0.0280 39 H7 13.5677 -1.3230 -7.1630 H 1 noname 0.0280 40 H8 12.7107 -2.8590 -7.3300 H 1 noname 0.0280 41 H9 11.3317 7.0950 -4.0380 H 1 noname 0.0631 42 H10 12.5557 7.1800 -8.0681 H 1 noname 0.0631 43 H11 11.8906 -4.9838 -3.4999 H 1 noname 0.2182 44 H12 13.3406 -1.9878 -0.5769 H 1 noname 0.0278 45 H13 12.5696 -3.5578 -0.8309 H 1 noname 0.0278 46 H14 10.3136 0.1151 -1.1849 H 1 noname 0.0278 47 H15 12.0406 0.1461 -0.7689 H 1 noname 0.0278 48 H16 9.1426 -2.0638 -1.5969 H 1 noname 0.0278 49 H17 9.9986 -3.6048 -1.4539 H 1 noname 0.0278 50 H18 12.8276 -3.1458 1.5581 H 1 noname 0.0303 51 H19 10.6396 0.5231 1.2181 H 1 noname 0.0303 52 H20 8.6565 -3.2158 0.5461 H 1 noname 0.0303 53 H21 12.0156 10.4651 -7.0339 H 1 noname 0.2216 54 H22 12.8076 -0.6597 1.4801 H 1 noname 0.0272 55 H23 11.6185 -1.2678 2.6501 H 1 noname 0.0272 56 H24 10.4596 -3.4757 2.2361 H 1 noname 0.0272 57 H25 10.8305 -4.4108 0.7741 H 1 noname 0.0272 58 H26 8.6315 -0.7298 0.4661 H 1 noname 0.0272 59 H27 9.1706 -1.3088 2.0561 H 1 noname 0.0272 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 2 11 6 11 1 12 7 33 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 34 1 17 10 15 1 18 10 35 1 19 11 16 2 20 11 36 1 21 12 17 2 22 12 37 1 23 13 38 1 24 13 39 1 25 13 40 1 26 14 18 1 27 14 17 1 28 15 19 2 29 15 41 1 30 16 19 1 31 16 42 1 32 17 20 1 33 18 21 1 34 18 22 1 35 18 23 1 36 19 24 1 37 20 43 1 38 21 25 1 39 21 44 1 40 21 45 1 41 22 26 1 42 22 46 1 43 22 47 1 44 23 27 1 45 23 48 1 46 23 49 1 47 24 28 2 48 24 29 1 49 25 30 1 50 25 31 1 51 25 50 1 52 26 32 1 53 26 30 1 54 26 51 1 55 27 31 1 56 27 32 1 57 27 52 1 58 29 53 1 59 30 54 1 60 30 55 1 61 31 56 1 62 31 57 1 63 32 58 1 64 32 59 1 @SUBSTRUCTURE 1 noname 1