@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442140 61 65 1 SMALL USER_CHARGES @ATOM 1 S1 13.5497 -7.2110 6.1271 S.3 1 noname -0.1778 2 C1 12.8736 -6.0389 7.2202 C.2 1 noname 0.1021 3 C2 12.5396 -8.3710 6.9121 C.2 1 noname 0.0517 4 N1 11.9666 -6.5089 8.0942 N.2 1 noname -0.1978 5 N2 13.1936 -4.7269 7.2412 N.3 1 noname 0.0526 6 N3 12.4546 -9.6930 6.6192 N.2 1 noname -0.2208 7 C3 11.7686 -7.8209 7.9332 C.2 1 noname 0.0811 8 C4 14.0856 -4.1108 6.4312 C.2 1 noname 0.0378 9 C5 11.6225 -10.5270 7.3012 C.2 1 noname 0.0085 10 C6 10.8995 -8.6439 8.6643 C.2 1 noname 0.0114 11 N4 14.7855 -4.7658 5.4693 N.2 1 noname -0.2461 12 C7 14.2865 -2.7317 6.6023 C.2 1 noname -0.0305 13 C8 10.8245 -10.0119 8.3463 C.2 1 noname -0.0134 14 C9 11.5795 -11.9520 6.9332 C.3 1 noname 0.0378 15 C10 15.6755 -4.1367 4.6693 C.2 1 noname 0.0804 16 C11 15.2145 -2.0866 5.7683 C.2 1 noname 0.0128 17 C12 11.0804 -12.1449 5.4922 C.3 1 noname -0.0598 18 N5 15.8815 -2.8097 4.8384 N.2 1 noname -0.2659 19 N6 16.3315 -4.8357 3.7233 N.3 1 noname -0.0675 20 C13 15.4815 -0.6405 5.8714 C.3 1 noname 0.0635 21 C14 17.2715 -4.2537 2.8273 C.3 1 noname 0.0144 22 C15 15.1795 0.0584 4.6034 C.2 1 noname -0.0535 23 C16 16.5814 -3.3126 1.8173 C.3 1 noname -0.0348 24 C17 17.9895 -5.3837 2.0684 C.3 1 noname -0.0348 25 C18 16.2184 0.6105 3.8264 C.2 1 noname -0.0570 26 C19 13.8484 0.1755 4.1494 C.2 1 noname -0.0570 27 C20 17.6084 -2.7316 0.8323 C.3 1 noname -0.0255 28 C21 19.0194 -4.8046 1.0864 C.3 1 noname -0.0255 29 C22 15.9344 1.2596 2.6124 C.2 1 noname -0.0613 30 C23 13.5623 0.8255 2.9364 C.2 1 noname -0.0613 31 C24 18.3354 -3.8596 0.0863 C.3 1 noname 0.0542 32 C25 14.6063 1.3667 2.1674 C.2 1 noname -0.0629 33 O1 19.3123 -3.2965 -0.7765 O.3 1 noname -0.3930 34 H1 12.7405 -4.1788 7.9013 H 1 noname 0.1381 35 H2 10.3284 -8.2559 9.4153 H 1 noname 0.0647 36 H3 13.7705 -2.2096 7.3124 H 1 noname 0.0675 37 H4 10.1964 -10.6239 8.8673 H 1 noname 0.0642 38 H5 12.5845 -12.3669 7.0183 H 1 noname 0.0329 39 H6 10.9194 -12.5040 7.6043 H 1 noname 0.0329 40 H7 11.0674 -13.2089 5.2573 H 1 noname 0.0234 41 H8 10.0693 -11.7458 5.3903 H 1 noname 0.0234 42 H9 11.7434 -11.6348 4.7923 H 1 noname 0.0234 43 H10 16.1634 -5.7887 3.6654 H 1 noname 0.1315 44 H11 16.5345 -0.5165 6.1304 H 1 noname 0.0381 45 H12 14.8874 -0.1925 6.6714 H 1 noname 0.0381 46 H13 18.0165 -3.6916 3.3954 H 1 noname 0.0469 47 H14 15.8224 -3.8656 1.2624 H 1 noname 0.0283 48 H15 16.1024 -2.4866 2.3424 H 1 noname 0.0283 49 H16 18.5044 -6.0276 2.7824 H 1 noname 0.0283 50 H17 17.2594 -5.9776 1.5164 H 1 noname 0.0283 51 H18 17.1864 0.5335 4.1385 H 1 noname 0.0625 52 H19 13.0843 -0.2174 4.7015 H 1 noname 0.0625 53 H20 17.0943 -2.0955 0.1114 H 1 noname 0.0293 54 H21 18.3343 -2.1305 1.3814 H 1 noname 0.0293 55 H22 19.4964 -5.6216 0.5434 H 1 noname 0.0293 56 H23 19.7804 -4.2555 1.6424 H 1 noname 0.0293 57 H24 16.6933 1.6517 2.0534 H 1 noname 0.0622 58 H25 12.5973 0.9026 2.6144 H 1 noname 0.0622 59 H26 17.6153 -4.4225 -0.5105 H 1 noname 0.0600 60 H27 14.3992 1.8367 1.2854 H 1 noname 0.0622 61 H28 19.8163 -3.9535 -1.3005 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 7 1 8 5 8 1 9 5 34 1 10 6 9 1 11 7 10 2 12 8 11 2 13 8 12 1 14 9 13 2 15 9 14 1 16 10 13 1 17 10 35 1 18 11 15 1 19 12 16 2 20 12 36 1 21 13 37 1 22 14 17 1 23 14 38 1 24 14 39 1 25 15 18 2 26 15 19 1 27 16 20 1 28 16 18 1 29 17 40 1 30 17 41 1 31 17 42 1 32 19 21 1 33 19 43 1 34 20 22 1 35 20 44 1 36 20 45 1 37 21 23 1 38 21 24 1 39 21 46 1 40 22 25 2 41 22 26 1 42 23 27 1 43 23 47 1 44 23 48 1 45 24 28 1 46 24 49 1 47 24 50 1 48 25 29 1 49 25 51 1 50 26 30 2 51 26 52 1 52 27 31 1 53 27 53 1 54 27 54 1 55 28 31 1 56 28 55 1 57 28 56 1 58 29 32 2 59 29 57 1 60 30 32 1 61 30 58 1 62 31 33 1 63 31 59 1 64 32 60 1 65 33 61 1 @SUBSTRUCTURE 1 noname 1