@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440159 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 34.4977 -24.7682 -0.6299 S.3 1 noname -0.1822 2 C1 32.8887 -24.8881 0.0130 C.2 1 noname 0.0856 3 C2 34.3787 -23.0613 -0.3858 C.2 1 noname 0.0462 4 N1 32.3447 -23.7091 0.3701 N.2 1 noname -0.2141 5 C3 32.2187 -26.1219 0.1451 C.2 1 noname -0.0262 6 C4 33.1617 -22.6712 0.1541 C.2 1 noname 0.0423 7 C5 32.8507 -27.3198 -0.2507 C.2 1 noname 0.0149 8 C6 30.9118 -26.1899 0.6741 C.2 1 noname -0.0250 9 C7 32.8047 -21.2843 0.4571 C.3 1 noname 0.0444 10 C8 32.1997 -28.5597 -0.1196 C.2 1 noname 0.0367 11 C9 30.2518 -27.4237 0.7952 C.2 1 noname -0.0108 12 S2 32.8446 -20.2993 -1.0526 S.3 1 noname -0.0289 13 O1 32.8746 -29.6766 -0.5066 O.3 1 noname -0.2621 14 C10 30.8827 -28.6106 0.3863 C.2 1 noname 0.0413 15 C11 32.4016 -18.7054 -0.5356 C.2 1 noname 0.0926 16 C12 33.1555 -30.6965 0.4553 C.3 1 noname 0.0819 17 O2 30.1937 -29.7765 0.5063 O.3 1 noname -0.2635 18 N2 32.3555 -17.7044 -1.4425 N.2 1 noname -0.2335 19 N3 32.1046 -18.4533 0.7583 N.2 1 noname -0.2335 20 C13 33.9294 -31.8234 -0.2355 C.3 1 noname 0.1133 21 C14 29.8776 -30.5234 -0.6715 C.3 1 noname 0.0507 22 C15 32.0125 -16.4584 -1.0534 C.2 1 noname 0.0966 23 C16 31.7615 -17.2054 1.1413 C.2 1 noname 0.0966 24 F1 34.2243 -32.8162 0.6644 F 1 noname -0.2483 25 C17 29.1116 -31.7842 -0.2625 C.3 1 noname -0.0410 26 N4 31.7145 -16.2043 0.2375 N.2 1 noname -0.2300 27 N5 31.9695 -15.4714 -1.9523 N.3 1 noname -0.0762 28 N6 31.4665 -16.9593 2.4202 N.3 1 noname -0.0762 29 H1 35.1276 -22.4082 -0.6177 H 1 noname 0.0759 30 H2 33.7975 -27.3037 -0.6316 H 1 noname 0.0658 31 H3 30.4287 -25.3409 0.9732 H 1 noname 0.0630 32 H4 33.5115 -20.8733 1.1791 H 1 noname 0.0451 33 H5 31.7997 -21.2483 0.8821 H 1 noname 0.0451 34 H6 29.3037 -27.4577 1.1732 H 1 noname 0.0651 35 H7 33.7634 -30.2865 1.2643 H 1 noname 0.0599 36 H8 32.2325 -31.1054 0.8693 H 1 noname 0.0599 37 H9 33.3233 -32.2373 -1.0414 H 1 noname 0.0648 38 H10 34.8562 -31.4263 -0.6494 H 1 noname 0.0648 39 H11 29.2516 -29.9254 -1.3354 H 1 noname 0.0569 40 H12 30.7835 -30.8213 -1.2004 H 1 noname 0.0569 41 H13 28.8576 -32.3612 -1.1524 H 1 noname 0.0254 42 H14 29.7326 -32.3902 0.3974 H 1 noname 0.0254 43 H15 28.1966 -31.5022 0.2594 H 1 noname 0.0254 44 H16 31.7235 -14.5754 -1.6753 H 1 noname 0.1273 45 H17 32.1834 -15.6534 -2.8802 H 1 noname 0.1273 46 H18 31.4994 -17.6783 3.0702 H 1 noname 0.1273 47 H19 31.2205 -16.0634 2.6953 H 1 noname 0.1273 @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 25 1 37 21 39 1 38 21 40 1 39 22 26 2 40 22 27 1 41 23 28 1 42 23 26 1 43 25 41 1 44 25 42 1 45 25 43 1 46 27 44 1 47 27 45 1 48 28 46 1 49 28 47 1 @SUBSTRUCTURE 1 noname 1