@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445239 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 17.5027 -18.8307 0.9619 O.3 1 noname -0.2723 2 C1 16.5366 -18.2366 0.2079 C.2 1 noname 0.0207 3 C2 18.4126 -19.7206 0.3139 C.3 1 noname 0.0423 4 C3 15.3156 -18.8866 -0.1159 C.2 1 noname -0.0233 5 C4 16.7996 -16.9336 -0.2499 C.2 1 noname 0.0017 6 C5 15.0065 -20.1996 0.3470 C.2 1 noname -0.0347 7 C6 14.3905 -18.1856 -0.9259 C.2 1 noname -0.0300 8 C7 15.8675 -16.2495 -1.0539 C.2 1 noname 0.0083 9 C8 14.3535 -21.1425 -0.4888 C.2 1 noname 0.0096 10 C9 15.3345 -20.6135 1.6621 C.2 1 noname -0.0137 11 C10 14.6635 -16.8885 -1.3878 C.2 1 noname -0.0385 12 O2 16.0615 -14.9875 -1.5409 O.3 1 noname -0.2758 13 N1 14.0545 -22.3935 -0.0478 N.2 1 noname -0.2503 14 C11 15.0404 -21.9225 2.0821 C.2 1 noname -0.0016 15 C12 17.2415 -14.2294 -1.2638 C.3 1 noname 0.0423 16 C13 14.3844 -22.7794 1.2052 C.2 1 noname 0.0651 17 C14 15.2414 -22.6114 3.2822 C.2 1 noname -0.0151 18 N2 14.1684 -23.9464 1.8212 N.3 1 noname -0.0449 19 C15 15.8843 -22.1814 4.4732 C.2 1 noname -0.0503 20 C16 14.6643 -23.8694 3.0682 C.2 1 noname -0.1088 21 C17 15.4613 -22.6673 5.7313 C.2 1 noname -0.0326 22 C18 16.9733 -21.2813 4.4423 C.2 1 noname -0.0326 23 C19 16.0912 -22.2523 6.9163 C.2 1 noname -0.0253 24 C20 17.6032 -20.8643 5.6273 C.2 1 noname -0.0253 25 C21 17.1642 -21.3462 6.8774 C.2 1 noname 0.0052 26 O3 17.7232 -20.9872 8.0704 O.3 1 noname -0.2769 27 C22 18.8171 -20.0711 8.1615 C.3 1 noname 0.0423 28 H1 19.1096 -20.1106 1.0550 H 1 noname 0.0535 29 H2 17.8766 -20.5566 -0.1380 H 1 noname 0.0535 30 H3 18.9756 -19.1916 -0.4570 H 1 noname 0.0535 31 H4 17.6826 -16.4885 0.0000 H 1 noname 0.0678 32 H5 13.4965 -18.6115 -1.1778 H 1 noname 0.0631 33 H6 14.0994 -20.8935 -1.4458 H 1 noname 0.0846 34 H7 15.7734 -19.9615 2.3121 H 1 noname 0.0637 35 H8 13.9774 -16.4045 -1.9678 H 1 noname 0.0650 36 H9 17.1634 -13.2634 -1.7608 H 1 noname 0.0535 37 H10 17.3424 -14.0664 -0.1898 H 1 noname 0.0535 38 H11 18.1234 -14.7494 -1.6418 H 1 noname 0.0535 39 H12 13.7253 -24.7164 1.4332 H 1 noname 0.1537 40 H13 14.6372 -24.6303 3.7483 H 1 noname 0.0796 41 H14 14.6812 -23.3223 5.7983 H 1 noname 0.0630 42 H15 17.3342 -20.9323 3.5543 H 1 noname 0.0630 43 H16 15.7652 -22.6103 7.8144 H 1 noname 0.0650 44 H17 18.3862 -20.2132 5.5733 H 1 noname 0.0650 45 H18 19.0811 -19.9431 9.2115 H 1 noname 0.0535 46 H19 19.6841 -20.4621 7.6255 H 1 noname 0.0535 47 H20 18.5351 -19.1021 7.7475 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 28 1 6 3 29 1 7 3 30 1 8 4 6 1 9 4 7 1 10 5 8 2 11 5 31 1 12 6 9 2 13 6 10 1 14 7 11 2 15 7 32 1 16 8 12 1 17 8 11 1 18 9 13 1 19 9 33 1 20 10 14 2 21 10 34 1 22 11 35 1 23 12 15 1 24 13 16 2 25 14 17 1 26 14 16 1 27 15 36 1 28 15 37 1 29 15 38 1 30 16 18 1 31 17 19 1 32 17 20 2 33 18 20 1 34 18 39 1 35 19 21 2 36 19 22 1 37 20 40 1 38 21 23 1 39 21 41 1 40 22 24 2 41 22 42 1 42 23 25 2 43 23 43 1 44 24 25 1 45 24 44 1 46 25 26 1 47 26 27 1 48 27 45 1 49 27 46 1 50 27 47 1 @SUBSTRUCTURE 1 noname 1