@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440884 43 46 1 SMALL USER_CHARGES @ATOM 1 N1 16.2342 -22.1592 0.0000 N.2 1 noname -0.2702 2 N2 17.3682 -22.6902 -0.3789 N.3 1 noname -0.0302 3 C1 15.2401 -22.9312 0.5180 C.2 1 noname 0.0558 4 C2 17.6402 -23.9992 -0.2989 C.2 1 noname -0.0059 5 C3 18.4582 -22.1151 -0.9009 C.2 1 noname 0.0137 6 N3 14.0620 -22.3991 0.9071 N.3 1 noname -0.0987 7 C4 15.4620 -24.3172 0.6461 C.2 1 noname 0.0281 8 N4 18.8722 -24.2342 -0.7699 N.2 1 noname -0.1616 9 C5 16.6831 -24.8742 0.2271 C.2 1 noname 0.0329 10 N5 19.3632 -23.0871 -1.1328 N.2 1 noname -0.1632 11 C6 18.6482 -20.6730 -1.1459 C.3 1 noname 0.0908 12 C7 13.7279 -21.0270 0.7491 C.3 1 noname 0.0071 13 C8 17.6251 -20.1479 -2.0738 C.2 1 noname -0.0238 14 C9 20.0642 -20.3599 -1.6739 C.3 1 noname -0.0513 15 C10 13.4319 -20.7109 -0.7268 C.3 1 noname -0.0496 16 C11 12.4828 -20.7209 1.5922 C.3 1 noname -0.0496 17 C12 16.6710 -19.1688 -1.8138 C.2 1 noname -0.0059 18 C13 17.4181 -20.5249 -3.4029 C.2 1 noname -0.1086 19 C14 15.9269 -18.9877 -2.9758 C.2 1 noname 0.0569 20 C15 16.3729 -18.4157 -0.6667 C.2 1 noname -0.0324 21 N6 16.3960 -19.8168 -3.9179 N.3 1 noname -0.0417 22 N7 14.9128 -18.0907 -3.0277 N.2 1 noname -0.2571 23 C16 15.3188 -17.4846 -0.7336 C.2 1 noname -0.0568 24 C17 14.5968 -17.3386 -1.9376 C.2 1 noname -0.0084 25 H1 13.4069 -22.9861 1.3172 H 1 noname 0.1299 26 H2 14.7360 -24.9212 1.0342 H 1 noname 0.0657 27 H3 16.8650 -25.8752 0.3031 H 1 noname 0.0661 28 H4 18.5462 -20.1719 -0.1818 H 1 noname 0.0431 29 H5 14.5459 -20.3949 1.1012 H 1 noname 0.0463 30 H6 20.2412 -20.8659 -2.6249 H 1 noname 0.0241 31 H7 20.8092 -20.6939 -0.9498 H 1 noname 0.0241 32 H8 20.1761 -19.2838 -1.8148 H 1 noname 0.0241 33 H9 13.1468 -19.6639 -0.8277 H 1 noname 0.0246 34 H10 14.3179 -20.8979 -1.3338 H 1 noname 0.0246 35 H11 12.6158 -21.3399 -1.0848 H 1 noname 0.0246 36 H12 12.2218 -19.6668 1.4922 H 1 noname 0.0246 37 H13 11.6437 -21.3329 1.2562 H 1 noname 0.0246 38 H14 12.6878 -20.9369 2.6413 H 1 noname 0.0246 39 H15 17.9571 -21.2298 -3.9059 H 1 noname 0.0792 40 H16 16.9029 -18.5387 0.1963 H 1 noname 0.0630 41 H17 16.0540 -19.8927 -4.8219 H 1 noname 0.1537 42 H18 15.0768 -16.9215 0.0823 H 1 noname 0.0639 43 H19 13.8297 -16.6675 -1.9916 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 2 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 2 10 5 11 1 11 6 12 1 12 6 25 1 13 7 9 2 14 7 26 1 15 8 10 1 16 9 27 1 17 11 13 1 18 11 14 1 19 11 28 1 20 12 15 1 21 12 16 1 22 12 29 1 23 13 17 1 24 13 18 2 25 14 30 1 26 14 31 1 27 14 32 1 28 15 33 1 29 15 34 1 30 15 35 1 31 16 36 1 32 16 37 1 33 16 38 1 34 17 19 2 35 17 20 1 36 18 21 1 37 18 39 1 38 19 22 1 39 19 21 1 40 20 23 2 41 20 40 1 42 21 41 1 43 22 24 2 44 23 24 1 45 23 42 1 46 24 43 1 @SUBSTRUCTURE 1 noname 1