@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440143 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 33.2324 -13.6048 0.0000 S.3 1 noname -0.1823 2 C1 34.0004 -15.1587 -0.0949 C.2 1 noname 0.0856 3 C2 34.7504 -12.9198 -0.4629 C.2 1 noname 0.0462 4 N1 35.2963 -15.1167 -0.4528 N.2 1 noname -0.2141 5 C3 33.3163 -16.3597 0.1860 C.2 1 noname -0.0265 6 C4 35.7383 -13.8717 -0.6658 C.2 1 noname 0.0423 7 C5 33.9673 -17.6086 0.1011 C.2 1 noname 0.0146 8 C6 31.9593 -16.3326 0.5621 C.2 1 noname -0.0253 9 C7 37.1143 -13.5607 -1.0588 C.3 1 noname 0.0444 10 C8 33.2902 -18.8156 0.3831 C.2 1 noname 0.0363 11 C9 31.2763 -17.5256 0.8461 C.2 1 noname -0.0112 12 S2 37.1232 -12.7046 -2.6458 S.3 1 noname -0.0320 13 O1 33.9192 -20.0275 0.3042 O.3 1 noname -0.2640 14 C10 31.9262 -18.7685 0.7602 C.2 1 noname 0.0409 15 C11 38.8041 -12.4166 -2.9497 C.2 1 noname 0.0777 16 C12 35.3071 -20.1784 -0.0107 C.3 1 noname 0.0560 17 O2 31.1421 -19.8485 1.0662 O.3 1 noname -0.2657 18 N2 39.1771 -11.7295 -4.0557 N.2 1 noname -0.2615 19 N3 39.7571 -12.8665 -2.0987 N.2 1 noname -0.2615 20 C13 35.6781 -21.6673 0.0193 C.3 1 noname -0.0004 21 C14 31.5771 -21.2074 1.0013 C.3 1 noname 0.0424 22 C15 40.4790 -11.4805 -4.3286 C.2 1 noname 0.0379 23 C16 41.0730 -12.6465 -2.3256 C.2 1 noname 0.0379 24 C17 34.9100 -22.4453 -1.0585 C.3 1 noname 0.0917 25 N4 40.7920 -10.7935 -5.4345 N.3 1 noname -0.1151 26 C18 41.4820 -11.9364 -3.4625 C.2 1 noname -0.0235 27 N5 41.9719 -13.1154 -1.4516 N.3 1 noname -0.1151 28 F1 35.2820 -23.7662 -1.0345 F 1 noname -0.2508 29 H1 34.9013 -11.9167 -0.5759 H 1 noname 0.0759 30 H2 34.9512 -17.6415 -0.1698 H 1 noname 0.0658 31 H3 31.4542 -15.4486 0.6351 H 1 noname 0.0630 32 H4 37.6872 -14.4846 -1.1467 H 1 noname 0.0451 33 H5 37.5752 -12.9267 -0.3008 H 1 noname 0.0451 34 H6 30.2932 -17.4866 1.1171 H 1 noname 0.0651 35 H7 35.5161 -19.7774 -1.0036 H 1 noname 0.0572 36 H8 35.9150 -19.6534 0.7283 H 1 noname 0.0572 37 H9 36.7500 -21.7673 -0.1586 H 1 noname 0.0317 38 H10 35.4410 -22.0753 1.0023 H 1 noname 0.0317 39 H11 30.7470 -21.8543 1.2843 H 1 noname 0.0535 40 H12 31.8840 -21.4553 -0.0155 H 1 noname 0.0535 41 H13 32.4040 -21.3763 1.6913 H 1 noname 0.0535 42 H14 33.8390 -22.3742 -0.8715 H 1 noname 0.0624 43 H15 35.1320 -22.0292 -2.0405 H 1 noname 0.0624 44 H16 41.7189 -10.6044 -5.6475 H 1 noname 0.1257 45 H17 40.0859 -10.4844 -6.0235 H 1 noname 0.1257 46 H18 42.4689 -11.7594 -3.6515 H 1 noname 0.0689 47 H19 41.6719 -13.6054 -0.6695 H 1 noname 0.1257 48 H20 42.9188 -12.9674 -1.5975 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 29 1 7 4 6 1 8 5 7 2 9 5 8 1 10 6 9 1 11 7 10 1 12 7 30 1 13 8 11 2 14 8 31 1 15 9 12 1 16 9 32 1 17 9 33 1 18 10 13 1 19 10 14 2 20 11 14 1 21 11 34 1 22 12 15 1 23 13 16 1 24 14 17 1 25 15 18 2 26 15 19 1 27 16 20 1 28 16 35 1 29 16 36 1 30 17 21 1 31 18 22 1 32 19 23 2 33 20 24 1 34 20 37 1 35 20 38 1 36 21 39 1 37 21 40 1 38 21 41 1 39 22 25 1 40 22 26 2 41 23 27 1 42 23 26 1 43 24 28 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 26 46 1 49 27 47 1 50 27 48 1 @SUBSTRUCTURE 1 noname 1