@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442689 41 45 1 SMALL USER_CHARGES @ATOM 1 N1 23.9127 -15.8089 -0.4392 N.2 1 noname -0.2390 2 C1 22.8667 -16.0609 0.3918 C.2 1 noname 0.0627 3 C2 24.9166 -16.7079 -0.5662 C.2 1 noname 0.0145 4 N2 21.8616 -15.1689 0.5128 N.3 1 noname -0.0980 5 C3 22.8226 -17.2599 1.1298 C.2 1 noname -0.0219 6 N3 24.8956 -17.8589 0.1338 N.3 1 noname -0.0880 7 C4 26.0776 -16.6758 -1.3371 C.2 1 noname 0.0582 8 C5 21.8385 -13.9448 -0.2030 C.3 1 noname 0.0377 9 C6 23.8826 -18.1698 0.9778 C.2 1 noname -0.0461 10 N4 25.9445 -18.5698 -0.1221 N.2 1 noname -0.3036 11 C7 26.5445 -15.6748 -2.2370 C.2 1 noname -0.0306 12 C8 26.6906 -17.8868 -1.0090 C.2 1 noname 0.0437 13 C9 21.6245 -13.9917 -1.7170 C.3 1 noname 0.0123 14 C10 20.5325 -13.1527 -0.1560 C.3 1 noname 0.0123 15 C11 25.7135 -14.6098 -2.6570 C.2 1 noname -0.0218 16 C12 27.8645 -15.7208 -2.7450 C.2 1 noname -0.0308 17 N5 20.5434 -13.0027 -1.6160 N.3 1 noname -0.3134 18 C13 26.1765 -13.6217 -3.5500 C.2 1 noname -0.0341 19 C14 28.3404 -14.7437 -3.6349 C.2 1 noname -0.0400 20 C15 27.5054 -13.6897 -4.0449 C.2 1 noname -0.0307 21 C16 25.3334 -12.5667 -3.9599 C.2 1 noname -0.0467 22 C17 27.9694 -12.7036 -4.9399 C.2 1 noname -0.0462 23 C18 25.8054 -11.5896 -4.8529 C.2 1 noname -0.0569 24 C19 27.1203 -11.6586 -5.3418 C.2 1 noname -0.0569 25 H1 21.1245 -15.3738 1.1089 H 1 noname 0.1300 26 H2 22.0456 -17.4648 1.7579 H 1 noname 0.0670 27 H3 22.7025 -13.3457 0.0939 H 1 noname 0.0495 28 H4 23.8885 -19.0488 1.4969 H 1 noname 0.0815 29 H5 27.5765 -18.2228 -1.3870 H 1 noname 0.0864 30 H6 22.4795 -13.6917 -2.3220 H 1 noname 0.0444 31 H7 21.2924 -14.9617 -2.0909 H 1 noname 0.0444 32 H8 20.5654 -12.2217 0.4100 H 1 noname 0.0444 33 H9 19.6754 -13.7207 0.2090 H 1 noname 0.0444 34 H10 24.7524 -14.5487 -2.3210 H 1 noname 0.0635 35 H11 28.5014 -16.4677 -2.4689 H 1 noname 0.0629 36 H12 20.9084 -12.0796 -1.8589 H 1 noname 0.1223 37 H13 29.3004 -14.8087 -3.9789 H 1 noname 0.0629 38 H14 24.3753 -12.5046 -3.6128 H 1 noname 0.0629 39 H15 28.9223 -12.7406 -5.3038 H 1 noname 0.0629 40 H16 25.1923 -10.8296 -5.1458 H 1 noname 0.0622 41 H17 27.4603 -10.9475 -5.9897 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 4 25 1 9 5 9 2 10 5 26 1 11 6 10 1 12 6 9 1 13 7 11 1 14 7 12 1 15 8 13 1 16 8 14 1 17 8 27 1 18 9 28 1 19 10 12 2 20 11 15 2 21 11 16 1 22 12 29 1 23 13 17 1 24 13 30 1 25 13 31 1 26 14 17 1 27 14 32 1 28 14 33 1 29 15 18 1 30 15 34 1 31 16 19 2 32 16 35 1 33 17 36 1 34 18 20 1 35 18 21 2 36 19 20 1 37 19 37 1 38 20 22 2 39 21 23 1 40 21 38 1 41 22 24 1 42 22 39 1 43 23 24 2 44 23 40 1 45 24 41 1 @SUBSTRUCTURE 1 noname 1