@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444448 42 43 1 SMALL USER_CHARGES @ATOM 1 S1 12.6978 -20.4057 0.8969 S.3 1 noname -0.1442 2 C1 11.7907 -18.9756 0.5309 C.2 1 noname 0.1268 3 C2 14.1248 -19.4276 0.8339 C.2 1 noname 0.0674 4 N1 12.5307 -17.8705 0.3819 N.2 1 noname -0.1841 5 N2 10.4486 -18.9215 0.3939 N.3 1 noname -0.0921 6 C3 15.3759 -20.0166 1.0610 C.2 1 noname 0.1658 7 C4 13.8428 -18.0885 0.5460 C.2 1 noname 0.0816 8 C5 9.6085 -19.9715 0.5210 C.2 1 noname 0.1373 9 O1 16.5849 -19.4125 1.0500 O.3 1 noname -0.2905 10 N3 15.5428 -21.3186 1.3271 N.2 1 noname -0.1364 11 C6 14.7818 -16.9674 0.4110 C.3 1 noname 0.0488 12 O2 10.0025 -21.1306 0.7860 O.2 1 noname -0.2752 13 C7 8.1754 -19.7415 0.3381 C.3 1 noname 0.0099 14 N4 17.4909 -20.3115 1.3041 N.2 1 noname -0.1311 15 C8 16.8629 -21.4826 1.4791 C.2 1 noname 0.1259 16 C9 17.5319 -22.7546 1.7771 C.3 1 noname 0.0942 17 C10 17.2188 -23.3406 3.1773 C.3 1 noname -0.0047 18 C11 15.7226 -23.6996 3.3223 C.3 1 noname 0.0518 19 C12 18.0568 -24.6256 3.3373 C.3 1 noname -0.0573 20 C13 17.6277 -22.3535 4.2893 C.3 1 noname -0.0573 21 O3 15.4846 -24.3836 4.5524 O.3 1 noname -0.3839 22 C14 14.1405 -24.7755 4.8145 C.3 1 noname 0.0356 23 H1 10.0585 -18.0585 0.1880 H 1 noname 0.1394 24 H2 15.8148 -17.2664 0.5651 H 1 noname 0.0296 25 H3 14.6867 -16.5433 -0.5889 H 1 noname 0.0296 26 H4 14.5277 -16.2013 1.1441 H 1 noname 0.0296 27 H5 7.8263 -19.0164 1.0742 H 1 noname 0.0324 28 H6 7.9943 -19.3564 -0.6649 H 1 noname 0.0324 29 H7 7.6263 -20.6754 0.4681 H 1 noname 0.0324 30 H8 17.2438 -23.4786 1.0132 H 1 noname 0.0356 31 H9 18.6089 -22.5946 1.7042 H 1 noname 0.0356 32 H10 15.1206 -22.7915 3.3083 H 1 noname 0.0571 33 H11 15.4216 -24.3385 2.4903 H 1 noname 0.0571 34 H12 17.8887 -25.0626 4.3224 H 1 noname 0.0237 35 H13 19.1168 -24.3945 3.2303 H 1 noname 0.0237 36 H14 17.7707 -25.3506 2.5743 H 1 noname 0.0237 37 H15 18.6747 -22.0724 4.1684 H 1 noname 0.0237 38 H16 17.4957 -22.8205 5.2654 H 1 noname 0.0237 39 H17 17.0097 -21.4564 4.2424 H 1 noname 0.0237 40 H18 14.0984 -25.2835 5.7776 H 1 noname 0.0529 41 H19 13.4964 -23.8954 4.8445 H 1 noname 0.0529 42 H20 13.7934 -25.4545 4.0355 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 5 23 1 10 6 9 1 11 6 10 2 12 7 11 1 13 8 12 2 14 8 13 1 15 9 14 1 16 10 15 1 17 11 24 1 18 11 25 1 19 11 26 1 20 13 27 1 21 13 28 1 22 13 29 1 23 14 15 2 24 15 16 1 25 16 17 1 26 16 30 1 27 16 31 1 28 17 18 1 29 17 19 1 30 17 20 1 31 18 21 1 32 18 32 1 33 18 33 1 34 19 34 1 35 19 35 1 36 19 36 1 37 20 37 1 38 20 38 1 39 20 39 1 40 21 22 1 41 22 40 1 42 22 41 1 43 22 42 1 @SUBSTRUCTURE 1 noname 1