@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442150 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 22.6260 -16.9824 -7.1124 S.3 1 noname -0.1932 2 C1 21.8100 -17.7883 -5.8044 C.2 1 noname 0.1009 3 C2 24.0860 -17.6883 -6.5184 C.2 1 noname 0.0278 4 N1 22.6049 -18.5223 -5.0053 N.2 1 noname -0.2160 5 N2 20.4869 -17.7393 -5.5203 N.3 1 noname 0.0529 6 C3 23.8860 -18.4793 -5.3893 C.2 1 noname 0.0190 7 C4 25.3700 -17.5253 -7.0613 C.2 1 noname 0.0168 8 C5 19.4859 -17.0783 -6.1563 C.2 1 noname 0.0378 9 C6 24.9639 -19.1302 -4.7703 C.2 1 noname 0.0014 10 C7 26.4679 -18.1693 -6.4562 C.2 1 noname 0.0162 11 N3 18.2658 -17.2332 -5.5912 N.2 1 noname -0.2461 12 C8 19.5958 -16.2742 -7.3062 C.2 1 noname -0.0305 13 C9 26.2559 -18.9712 -5.3092 C.2 1 noname -0.0082 14 O1 27.6929 -17.9722 -7.0272 O.3 1 noname -0.2758 15 C10 17.1478 -16.6502 -6.0822 C.2 1 noname 0.0804 16 C11 18.4338 -15.6582 -7.8132 C.2 1 noname 0.0128 17 C12 28.8868 -18.5652 -6.5112 C.3 1 noname 0.0423 18 N4 17.2537 -15.8751 -7.1841 N.2 1 noname -0.2659 19 N5 15.9347 -16.8081 -5.5141 N.3 1 noname -0.0675 20 C13 18.3917 -14.7891 -9.0111 C.3 1 noname 0.0635 21 C14 15.6607 -17.5881 -4.3550 C.3 1 noname 0.0144 22 C15 19.6897 -14.4121 -9.6191 C.2 1 noname -0.0535 23 C16 15.9946 -19.0790 -4.5580 C.3 1 noname -0.0348 24 C17 16.3466 -17.0270 -3.0860 C.3 1 noname -0.0348 25 C18 20.5626 -13.5320 -8.9451 C.2 1 noname -0.0570 26 C19 20.0656 -14.9160 -10.8821 C.2 1 noname -0.0570 27 C20 15.4496 -19.9230 -3.3899 C.3 1 noname -0.0255 28 C21 16.6176 -18.1210 -2.0350 C.3 1 noname -0.0255 29 C22 21.7956 -13.1740 -9.5161 C.2 1 noname -0.0613 30 C23 21.2986 -14.5569 -11.4540 C.2 1 noname -0.0613 31 C24 15.5075 -19.1839 -2.0369 C.3 1 noname 0.0542 32 C25 22.1645 -13.6869 -10.7700 C.2 1 noname -0.0629 33 O2 14.2585 -18.5569 -1.7748 O.3 1 noname -0.3930 34 H1 20.2149 -18.2512 -4.7433 H 1 noname 0.1381 35 H2 25.5049 -16.9433 -7.8883 H 1 noname 0.0665 36 H3 24.8149 -19.7082 -3.9432 H 1 noname 0.0646 37 H4 20.4868 -16.1392 -7.7712 H 1 noname 0.0675 38 H5 27.0409 -19.4432 -4.8612 H 1 noname 0.0650 39 H6 29.7288 -18.2571 -7.1301 H 1 noname 0.0535 40 H7 29.0628 -18.2341 -5.4861 H 1 noname 0.0535 41 H8 28.8108 -19.6541 -6.5371 H 1 noname 0.0535 42 H9 15.1877 -16.3551 -5.9360 H 1 noname 0.1315 43 H10 17.8737 -13.8671 -8.7401 H 1 noname 0.0381 44 H11 17.7746 -15.3001 -9.7531 H 1 noname 0.0381 45 H12 14.5836 -17.5280 -4.1920 H 1 noname 0.0469 46 H13 17.0756 -19.2080 -4.6079 H 1 noname 0.0283 47 H14 15.5545 -19.4330 -5.4909 H 1 noname 0.0283 48 H15 15.6936 -16.2710 -2.6499 H 1 noname 0.0283 49 H16 17.2956 -16.5550 -3.3360 H 1 noname 0.0283 50 H17 20.3016 -13.1550 -8.0330 H 1 noname 0.0625 51 H18 19.4446 -15.5490 -11.3860 H 1 noname 0.0625 52 H19 16.0405 -20.8370 -3.3229 H 1 noname 0.0293 53 H20 14.4145 -20.1970 -3.5989 H 1 noname 0.0293 54 H21 17.5686 -18.6059 -2.2619 H 1 noname 0.0293 55 H22 16.6865 -17.6629 -1.0479 H 1 noname 0.0293 56 H23 22.4225 -12.5409 -9.0190 H 1 noname 0.0622 57 H24 21.5655 -14.9289 -12.3660 H 1 noname 0.0622 58 H25 15.7025 -19.9079 -1.2449 H 1 noname 0.0600 59 H26 23.0595 -13.4269 -11.1850 H 1 noname 0.0622 60 H27 14.2184 -18.0768 -0.9218 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 15 18 2 25 15 19 1 26 16 20 1 27 16 18 1 28 17 39 1 29 17 40 1 30 17 41 1 31 19 21 1 32 19 42 1 33 20 22 1 34 20 43 1 35 20 44 1 36 21 23 1 37 21 24 1 38 21 45 1 39 22 25 2 40 22 26 1 41 23 27 1 42 23 46 1 43 23 47 1 44 24 28 1 45 24 48 1 46 24 49 1 47 25 29 1 48 25 50 1 49 26 30 2 50 26 51 1 51 27 31 1 52 27 52 1 53 27 53 1 54 28 31 1 55 28 54 1 56 28 55 1 57 29 32 2 58 29 56 1 59 30 32 1 60 30 57 1 61 31 33 1 62 31 58 1 63 32 59 1 64 33 60 1 @SUBSTRUCTURE 1 noname 1