@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441910 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 5.6155 -31.3825 -1.0679 S.3 1 noname -0.0740 2 C1 5.6064 -30.3886 0.3469 C.2 1 noname -0.0176 3 C2 4.3615 -30.3806 -1.6288 C.2 1 noname 0.0080 4 N1 6.4313 -30.6155 1.3349 N.2 1 noname -0.2521 5 N2 4.7034 -29.3846 0.3250 N.3 1 noname 0.0024 6 C3 3.9965 -29.3996 -0.8008 C.2 1 noname -0.0529 7 C4 4.5424 -28.4316 1.3900 C.3 1 noname 0.0841 8 C5 2.9785 -28.5236 -1.1138 C.2 1 noname -0.0348 9 C6 5.0223 -27.0777 1.0511 C.2 1 noname 0.0502 10 C7 3.1904 -27.4916 -2.0507 C.2 1 noname -0.0437 11 C8 1.7185 -28.6466 -0.4928 C.2 1 noname -0.0437 12 O1 5.6183 -26.9096 -0.0367 O.2 1 noname -0.2900 13 N3 4.8323 -26.0077 1.8820 N.3 1 noname -0.0635 14 C9 2.1564 -26.5896 -2.3566 C.2 1 noname -0.0557 15 C10 0.6855 -27.7445 -0.8007 C.2 1 noname -0.0557 16 C11 5.2582 -24.6887 1.5201 C.3 1 noname 0.0190 17 C12 4.1653 -26.1016 3.1460 C.3 1 noname 0.0190 18 C13 0.9045 -26.7156 -1.7316 C.2 1 noname -0.0598 19 C14 4.0362 -23.7547 1.5021 C.3 1 noname 0.0164 20 C15 2.9343 -25.1786 3.1350 C.3 1 noname 0.0164 21 N4 3.3422 -23.8667 2.7451 N.3 1 noname -0.1338 22 C16 3.1302 -22.7897 3.5471 C.2 1 noname -0.0345 23 C17 4.2191 -22.0387 4.0331 C.2 1 noname -0.0681 24 C18 1.8192 -22.4177 3.9061 C.2 1 noname -0.0681 25 C19 4.0001 -20.9287 4.8681 C.2 1 noname -0.0650 26 C20 1.5992 -21.3077 4.7401 C.2 1 noname -0.0650 27 C21 2.6901 -20.5637 5.2211 C.2 1 noname -0.0919 28 H1 3.9325 -30.5335 -2.5097 H 1 noname 0.0718 29 H2 7.0353 -31.3265 1.2820 H 1 noname 0.1893 30 H3 5.0823 -28.7555 2.2810 H 1 noname 0.0536 31 H4 3.4844 -28.3815 1.6470 H 1 noname 0.0536 32 H5 4.0983 -27.3886 -2.5046 H 1 noname 0.0629 33 H6 1.5505 -29.3895 0.1871 H 1 noname 0.0629 34 H7 2.3164 -25.8416 -3.0325 H 1 noname 0.0622 35 H8 -0.2234 -27.8365 -0.3467 H 1 noname 0.0622 36 H9 5.9702 -24.3277 2.2641 H 1 noname 0.0449 37 H10 5.7371 -24.6517 0.5412 H 1 noname 0.0449 38 H11 4.8472 -25.7696 3.9300 H 1 noname 0.0449 39 H12 3.8393 -27.1125 3.3890 H 1 noname 0.0449 40 H13 0.1545 -26.0606 -1.9555 H 1 noname 0.0622 41 H14 3.3692 -24.0636 0.6952 H 1 noname 0.0448 42 H15 4.3682 -22.7337 1.3052 H 1 noname 0.0448 43 H16 2.2113 -25.5586 2.4121 H 1 noname 0.0448 44 H17 2.4763 -25.1886 4.1270 H 1 noname 0.0448 45 H18 5.1730 -22.3016 3.7822 H 1 noname 0.0639 46 H19 1.0232 -22.9546 3.5592 H 1 noname 0.0639 47 H20 4.7920 -20.3897 5.2171 H 1 noname 0.0623 48 H21 0.6482 -21.0427 4.9961 H 1 noname 0.0623 49 H22 2.5311 -19.7587 5.8281 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 28 1 7 4 29 1 8 5 7 1 9 5 6 1 10 6 8 1 11 7 9 1 12 7 30 1 13 7 31 1 14 8 10 2 15 8 11 1 16 9 12 2 17 9 13 1 18 10 14 1 19 10 32 1 20 11 15 2 21 11 33 1 22 13 16 1 23 13 17 1 24 14 18 2 25 14 34 1 26 15 18 1 27 15 35 1 28 16 19 1 29 16 36 1 30 16 37 1 31 17 20 1 32 17 38 1 33 17 39 1 34 18 40 1 35 19 21 1 36 19 41 1 37 19 42 1 38 20 21 1 39 20 43 1 40 20 44 1 41 21 22 1 42 22 23 2 43 22 24 1 44 23 25 1 45 23 45 1 46 24 26 2 47 24 46 1 48 25 27 2 49 25 47 1 50 26 27 1 51 26 48 1 52 27 49 1 @SUBSTRUCTURE 1 noname 1