@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442139 62 66 1 SMALL USER_CHARGES @ATOM 1 S1 15.3961 -1.8030 7.7686 S.3 1 noname -0.1882 2 C1 16.6080 -1.7359 9.0136 C.2 1 noname 0.1020 3 C2 14.2391 -1.5339 9.0236 C.2 1 noname 0.0191 4 N1 16.1500 -1.5298 10.2606 N.2 1 noname -0.2152 5 N2 17.9359 -1.8698 8.8096 N.3 1 noname 0.0529 6 C3 14.8180 -1.4139 10.2856 C.2 1 noname 0.0200 7 C4 12.8480 -1.4368 8.8606 C.2 1 noname -0.0195 8 C5 18.5389 -2.0768 7.6157 C.2 1 noname 0.0378 9 C6 14.0240 -1.1948 11.4216 C.2 1 noname -0.0106 10 C7 12.0310 -1.2108 9.9906 C.2 1 noname -0.0423 11 N3 17.8488 -2.1858 6.4517 N.2 1 noname -0.2461 12 C8 19.9388 -2.1828 7.5927 C.2 1 noname -0.0305 13 C9 12.6279 -1.0948 11.2677 C.2 1 noname -0.0454 14 C10 10.5660 -1.1068 9.8357 C.3 1 noname 0.0054 15 C11 18.4638 -2.3887 5.2648 C.2 1 noname 0.0804 16 C12 20.5687 -2.3877 6.3538 C.2 1 noname 0.0128 17 C13 10.1570 0.1262 9.0137 C.3 1 noname -0.0613 18 N4 19.8127 -2.4757 5.2348 N.2 1 noname -0.2659 19 N5 17.7237 -2.5036 4.1448 N.3 1 noname -0.0675 20 C14 22.0327 -2.5107 6.2348 C.3 1 noname 0.0635 21 C15 18.2817 -2.7406 2.8579 C.3 1 noname 0.0144 22 C16 22.4247 -3.8076 5.6399 C.2 1 noname -0.0535 23 C17 17.1707 -2.5775 1.8059 C.3 1 noname -0.0348 24 C18 18.8826 -4.1585 2.7549 C.3 1 noname -0.0348 25 C19 22.2226 -5.0105 6.3469 C.2 1 noname -0.0570 26 C20 23.0016 -3.8585 4.3529 C.2 1 noname -0.0570 27 C21 17.7226 -2.8245 0.3940 C.3 1 noname -0.0255 28 C22 19.4396 -4.4075 1.3460 C.3 1 noname -0.0255 29 C23 22.5835 -6.2434 5.7760 C.2 1 noname -0.0613 30 C24 23.3615 -5.0905 3.7810 C.2 1 noname -0.0613 31 C25 18.3346 -4.2294 0.2930 C.3 1 noname 0.0542 32 C26 23.1525 -6.2824 4.4920 C.2 1 noname -0.0629 33 O1 18.8865 -4.4074 -1.0038 O.3 1 noname -0.3930 34 H1 18.5059 -1.8088 9.5916 H 1 noname 0.1381 35 H2 12.4360 -1.5288 7.9327 H 1 noname 0.0641 36 H3 14.4499 -1.1078 12.3437 H 1 noname 0.0645 37 H4 20.4857 -2.1097 8.4518 H 1 noname 0.0675 38 H5 12.0449 -0.9347 12.0897 H 1 noname 0.0626 39 H6 10.1930 -2.0037 9.3387 H 1 noname 0.0313 40 H7 10.0840 -1.0347 10.8117 H 1 noname 0.0313 41 H8 9.0689 0.1792 8.9658 H 1 noname 0.0234 42 H9 10.5349 1.0342 9.4868 H 1 noname 0.0234 43 H10 10.5509 0.0552 7.9988 H 1 noname 0.0234 44 H11 16.7627 -2.4066 4.2229 H 1 noname 0.1315 45 H12 22.5117 -2.4126 7.2118 H 1 noname 0.0381 46 H13 22.3826 -1.6876 5.6089 H 1 noname 0.0381 47 H14 19.0607 -2.0016 2.6559 H 1 noname 0.0469 48 H15 16.3667 -3.2875 2.0080 H 1 noname 0.0283 49 H16 16.7697 -1.5645 1.8570 H 1 noname 0.0283 50 H17 18.1116 -4.8985 2.9750 H 1 noname 0.0283 51 H18 19.6956 -4.2745 3.4720 H 1 noname 0.0283 52 H19 21.8076 -4.9915 7.2799 H 1 noname 0.0625 53 H20 23.1535 -2.9975 3.8270 H 1 noname 0.0625 54 H21 16.9126 -2.7325 -0.3298 H 1 noname 0.0293 55 H22 18.4856 -2.0785 0.1680 H 1 noname 0.0293 56 H23 20.2485 -3.7025 1.1480 H 1 noname 0.0293 57 H24 19.8325 -5.4224 1.2900 H 1 noname 0.0293 58 H25 22.4315 -7.1094 6.2940 H 1 noname 0.0622 59 H26 23.7745 -5.1174 2.8480 H 1 noname 0.0622 60 H27 17.5565 -4.9764 0.4541 H 1 noname 0.0600 61 H28 23.4145 -7.1773 4.0771 H 1 noname 0.0622 62 H29 19.2854 -5.2883 -1.1567 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 34 1 10 6 9 1 11 7 10 2 12 7 35 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 36 1 17 10 14 1 18 10 13 1 19 11 15 1 20 12 16 2 21 12 37 1 22 13 38 1 23 14 17 1 24 14 39 1 25 14 40 1 26 15 18 2 27 15 19 1 28 16 20 1 29 16 18 1 30 17 41 1 31 17 42 1 32 17 43 1 33 19 21 1 34 19 44 1 35 20 22 1 36 20 45 1 37 20 46 1 38 21 23 1 39 21 24 1 40 21 47 1 41 22 25 2 42 22 26 1 43 23 27 1 44 23 48 1 45 23 49 1 46 24 28 1 47 24 50 1 48 24 51 1 49 25 29 1 50 25 52 1 51 26 30 2 52 26 53 1 53 27 31 1 54 27 54 1 55 27 55 1 56 28 31 1 57 28 56 1 58 28 57 1 59 29 32 2 60 29 58 1 61 30 32 1 62 30 59 1 63 31 33 1 64 31 60 1 65 32 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1