@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440881 39 43 1 SMALL USER_CHARGES @ATOM 1 N1 13.7329 -9.3134 3.2699 N.2 1 noname -0.2456 2 N2 14.1858 -9.7154 2.1120 N.3 1 noname -0.0313 3 C1 12.7289 -9.9753 3.9089 C.2 1 noname 0.0480 4 C2 13.7178 -10.7873 1.4620 C.2 1 noname 0.0391 5 C3 15.1558 -9.2093 1.3430 C.2 1 noname 0.0091 6 C4 12.2808 -9.4983 5.1570 C.2 1 noname 0.0225 7 C5 12.1878 -11.1193 3.2760 C.2 1 noname 0.0483 8 N3 14.3837 -10.9392 0.3091 N.2 1 noname -0.1567 9 C6 12.6848 -11.5392 2.0290 C.2 1 noname 0.0401 10 N4 15.2567 -9.9783 0.2421 N.2 1 noname -0.1647 11 C7 15.9757 -8.0293 1.6411 C.3 1 noname 0.0876 12 C8 12.7598 -8.3923 5.8490 C.2 1 noname 0.0350 13 C9 11.2778 -9.9993 5.9790 C.2 1 noname -0.0466 14 C10 16.7536 -8.2123 2.8781 C.2 1 noname -0.0252 15 N5 12.0777 -8.2593 6.9980 N.2 1 noname -0.2907 16 N6 11.2028 -9.2142 7.0670 N.3 1 noname -0.0071 17 C11 17.7686 -9.1332 3.1191 C.2 1 noname -0.0062 18 C12 16.6136 -7.4903 4.0641 C.2 1 noname -0.1110 19 C13 10.3058 -9.3782 8.1510 C.3 1 noname -0.0349 20 C14 18.2015 -8.9442 4.4281 C.2 1 noname 0.0565 21 C15 18.3575 -10.1252 2.3212 C.2 1 noname -0.0327 22 N7 17.4906 -7.9492 4.9751 N.3 1 noname -0.0430 23 N8 19.1905 -9.7041 4.9562 N.2 1 noname -0.2572 24 C16 19.3845 -10.9091 2.8812 C.2 1 noname -0.0569 25 C17 19.7874 -10.6781 4.2132 C.2 1 noname -0.0086 26 H1 11.4348 -11.6512 3.7140 H 1 noname 0.0647 27 H2 12.3088 -12.3611 1.5561 H 1 noname 0.0661 28 H3 15.3127 -7.1683 1.7441 H 1 noname 0.0397 29 H4 16.6606 -7.8433 0.8121 H 1 noname 0.0397 30 H5 13.5107 -7.7753 5.5370 H 1 noname 0.0863 31 H6 10.6968 -10.8172 5.7930 H 1 noname 0.0816 32 H7 15.9446 -6.7352 4.2191 H 1 noname 0.0792 33 H8 9.6867 -8.4852 8.2440 H 1 noname 0.0453 34 H9 10.8737 -9.5161 9.0710 H 1 noname 0.0453 35 H10 9.6577 -10.2441 8.0010 H 1 noname 0.0453 36 H11 18.0495 -10.2781 1.3602 H 1 noname 0.0630 37 H12 17.5915 -7.6172 5.8811 H 1 noname 0.1537 38 H13 19.8334 -11.6390 2.3282 H 1 noname 0.0639 39 H14 20.5304 -11.2430 4.6252 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 13 2 13 7 9 2 14 7 26 1 15 8 10 1 16 9 27 1 17 11 14 1 18 11 28 1 19 11 29 1 20 12 15 2 21 12 30 1 22 13 16 1 23 13 31 1 24 14 17 1 25 14 18 2 26 15 16 1 27 16 19 1 28 17 20 2 29 17 21 1 30 18 22 1 31 18 32 1 32 19 33 1 33 19 34 1 34 19 35 1 35 20 23 1 36 20 22 1 37 21 24 2 38 21 36 1 39 22 37 1 40 23 25 2 41 24 25 1 42 24 38 1 43 25 39 1 @SUBSTRUCTURE 1 noname 1