@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440882 42 46 1 SMALL USER_CHARGES @ATOM 1 N1 6.8374 -27.1093 0.0000 N.2 1 noname -0.2453 2 N2 6.9553 -27.5863 -1.2120 N.3 1 noname -0.0306 3 C1 6.4173 -27.8913 1.0341 C.2 1 noname 0.0480 4 C2 6.6833 -28.8543 -1.5400 C.2 1 noname 0.0403 5 C3 7.3413 -26.9822 -2.3420 C.2 1 noname 0.0105 6 C4 6.3003 -27.3262 2.3202 C.2 1 noname 0.0225 7 C5 6.1153 -29.2454 0.7541 C.2 1 noname 0.0485 8 N3 6.8982 -29.0373 -2.8500 N.2 1 noname -0.1561 9 C6 6.2482 -29.7443 -0.5528 C.2 1 noname 0.0404 10 N4 7.2983 -27.8982 -3.3300 N.2 1 noname -0.1631 11 C7 7.7513 -25.5721 -2.4749 C.3 1 noname 0.0906 12 C8 6.5672 -26.0111 2.6832 C.2 1 noname 0.0350 13 C9 5.8972 -27.9252 3.5073 C.2 1 noname -0.0466 14 C10 6.6472 -24.6671 -2.0888 C.2 1 noname -0.0238 15 C11 8.2423 -25.2461 -3.9009 C.3 1 noname -0.0513 16 N5 6.3342 -25.8581 3.9963 N.2 1 noname -0.2907 17 N6 5.9382 -26.9951 4.4763 N.3 1 noname -0.0071 18 C12 6.6311 -23.7540 -1.0378 C.2 1 noname -0.0059 19 C13 5.3961 -24.5500 -2.6998 C.2 1 noname -0.1086 20 C14 5.6021 -27.1961 5.8384 C.3 1 noname -0.0349 21 C15 5.3880 -23.1279 -1.0447 C.2 1 noname 0.0569 22 C16 7.5841 -23.4070 -0.0677 C.2 1 noname -0.0324 23 N7 4.6630 -23.6250 -2.0558 N.3 1 noname -0.0417 24 N8 5.0720 -22.1839 -0.1256 N.2 1 noname -0.2571 25 C17 7.2440 -22.4239 0.8823 C.2 1 noname -0.0568 26 C18 5.9690 -21.8218 0.8323 C.2 1 noname -0.0084 27 H1 5.7982 -29.8723 1.4942 H 1 noname 0.0647 28 H2 6.0352 -30.7173 -0.7748 H 1 noname 0.0661 29 H3 8.5943 -25.4191 -1.8009 H 1 noname 0.0431 30 H4 6.8882 -25.2751 2.0542 H 1 noname 0.0863 31 H5 5.6172 -28.8992 3.6283 H 1 noname 0.0816 32 H6 7.4462 -25.4120 -4.6299 H 1 noname 0.0241 33 H7 9.0913 -25.8841 -4.1519 H 1 noname 0.0241 34 H8 8.5622 -24.2040 -3.9529 H 1 noname 0.0241 35 H9 5.0840 -25.0880 -3.5098 H 1 noname 0.0792 36 H10 5.3001 -28.2291 6.0215 H 1 noname 0.0453 37 H11 6.4661 -26.9630 6.4615 H 1 noname 0.0453 38 H12 4.7790 -26.5330 6.1075 H 1 noname 0.0453 39 H13 8.5001 -23.8559 -0.0446 H 1 noname 0.0630 40 H14 3.7579 -23.3599 -2.2827 H 1 noname 0.1537 41 H15 7.9130 -22.1508 1.6024 H 1 noname 0.0639 42 H16 5.7159 -21.1107 1.5184 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 27 1 15 8 10 1 16 9 28 1 17 11 14 1 18 11 15 1 19 11 29 1 20 12 16 2 21 12 30 1 22 13 17 1 23 13 31 1 24 14 18 1 25 14 19 2 26 15 32 1 27 15 33 1 28 15 34 1 29 16 17 1 30 17 20 1 31 18 21 2 32 18 22 1 33 19 23 1 34 19 35 1 35 20 36 1 36 20 37 1 37 20 38 1 38 21 24 1 39 21 23 1 40 22 25 2 41 22 39 1 42 23 40 1 43 24 26 2 44 25 26 1 45 25 41 1 46 26 42 1 @SUBSTRUCTURE 1 noname 1