@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446152 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 17.2054 -3.6191 3.7075 O.2 1 noname -0.2932 2 C1 18.1533 -4.1671 3.1065 C.2 1 noname 0.0287 3 N1 18.5593 -5.3531 3.5866 N.3 1 noname -0.0847 4 C2 18.7963 -3.5660 2.0056 C.2 1 noname 0.0522 5 C3 18.5352 -2.3600 1.3436 C.2 1 noname 0.0621 6 C4 19.9253 -4.0700 1.3726 C.2 1 noname -0.0273 7 N2 19.4992 -2.1949 0.4176 N.2 1 noname -0.2949 8 C5 17.4911 -1.4189 1.5096 C.2 1 noname -0.0224 9 N3 20.3172 -3.1999 0.4266 N.3 1 noname -0.0051 10 C6 16.1541 -1.8149 1.7297 C.2 1 noname -0.0168 11 C7 17.7771 -0.0418 1.3857 C.2 1 noname -0.0229 12 C8 21.4512 -3.3489 -0.4373 C.3 1 noname -0.0161 13 C9 15.1250 -0.8588 1.8568 C.2 1 noname -0.0408 14 C10 16.7620 0.9202 1.5107 C.2 1 noname -0.0351 15 C11 21.5862 -2.1398 -1.3852 C.3 1 noname -0.0422 16 C12 22.7462 -3.4498 0.3937 C.3 1 noname -0.0422 17 C13 21.2981 -4.6179 -1.3002 C.3 1 noname -0.0422 18 C14 15.4320 0.5232 1.7478 C.2 1 noname -0.0202 19 C15 13.7929 -1.2588 2.0838 C.2 1 noname -0.0366 20 C16 14.4019 1.4783 1.8678 C.2 1 noname -0.0147 21 C17 12.7768 -0.2957 2.2009 C.2 1 noname -0.0255 22 C18 13.0688 1.0753 2.0939 C.2 1 noname 0.0048 23 O2 12.0217 1.9434 2.2129 O.3 1 noname -0.2747 24 C19 12.1827 3.3615 2.1090 C.3 1 noname 0.0505 25 C20 10.8136 4.0275 2.2690 C.3 1 noname -0.0410 26 H1 19.2973 -5.8231 3.1716 H 1 noname 0.1274 27 H2 18.1072 -5.7371 4.3537 H 1 noname 0.1274 28 H3 20.4012 -4.9430 1.6036 H 1 noname 0.0817 29 H4 15.9220 -2.8088 1.7808 H 1 noname 0.0636 30 H5 18.7331 0.2722 1.2077 H 1 noname 0.0629 31 H6 16.9990 1.9103 1.4238 H 1 noname 0.0629 32 H7 21.7101 -1.2257 -0.8032 H 1 noname 0.0253 33 H8 20.6901 -2.0498 -2.0002 H 1 noname 0.0253 34 H9 22.4521 -2.2678 -2.0352 H 1 noname 0.0253 35 H10 22.7192 -4.3368 1.0278 H 1 noname 0.0253 36 H11 22.8482 -2.5648 1.0238 H 1 noname 0.0253 37 H12 23.6092 -3.5168 -0.2692 H 1 noname 0.0253 38 H13 20.3751 -4.5588 -1.8782 H 1 noname 0.0253 39 H14 21.2651 -5.5028 -0.6652 H 1 noname 0.0253 40 H15 22.1431 -4.7059 -1.9842 H 1 noname 0.0253 41 H16 13.5539 -2.2488 2.1649 H 1 noname 0.0630 42 H17 14.6209 2.4723 1.7889 H 1 noname 0.0656 43 H18 11.8147 -0.5956 2.3639 H 1 noname 0.0650 44 H19 12.8487 3.7245 2.8941 H 1 noname 0.0568 45 H20 12.5916 3.6235 1.1310 H 1 noname 0.0568 46 H21 10.9236 5.1096 2.1961 H 1 noname 0.0254 47 H22 10.1435 3.6786 1.4830 H 1 noname 0.0254 48 H23 10.3935 3.7726 3.2421 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 26 1 5 3 27 1 6 4 5 1 7 4 6 2 8 5 7 2 9 5 8 1 10 6 9 1 11 6 28 1 12 7 9 1 13 8 10 2 14 8 11 1 15 9 12 1 16 10 13 1 17 10 29 1 18 11 14 2 19 11 30 1 20 12 15 1 21 12 16 1 22 12 17 1 23 13 18 1 24 13 19 2 25 14 18 1 26 14 31 1 27 15 32 1 28 15 33 1 29 15 34 1 30 16 35 1 31 16 36 1 32 16 37 1 33 17 38 1 34 17 39 1 35 17 40 1 36 18 20 2 37 19 21 1 38 19 41 1 39 20 22 1 40 20 42 1 41 21 22 2 42 21 43 1 43 22 23 1 44 23 24 1 45 24 25 1 46 24 44 1 47 24 45 1 48 25 46 1 49 25 47 1 50 25 48 1 @SUBSTRUCTURE 1 noname 1