@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442693 50 54 1 SMALL USER_CHARGES @ATOM 1 N1 38.6957 -8.0148 -0.4441 N.2 1 noname -0.2393 2 C1 37.6376 -8.2437 0.3779 C.2 1 noname 0.0626 3 C2 39.6886 -8.9277 -0.5530 C.2 1 noname 0.0145 4 N2 36.6506 -7.3297 0.4949 N.3 1 noname -0.0998 5 C3 37.5726 -9.4337 1.1269 C.2 1 noname -0.0222 6 N3 39.6495 -10.0686 0.1609 N.3 1 noname -0.0882 7 C4 40.8545 -8.9177 -1.3150 C.2 1 noname 0.0582 8 C5 36.6395 -6.0887 -0.2009 C.3 1 noname 0.0129 9 C6 38.6235 -10.3576 0.9980 C.2 1 noname -0.0461 10 N4 40.6965 -10.7916 -0.0729 N.2 1 noname -0.3036 11 C7 41.3305 -7.9346 -2.2289 C.2 1 noname -0.0306 12 C8 41.4575 -10.1266 -0.9619 C.2 1 noname 0.0437 13 C9 36.3645 -6.2886 -1.7048 C.3 1 noname -0.0359 14 C10 35.5425 -5.1956 0.4051 C.3 1 noname -0.0359 15 C11 40.4924 -6.8986 -2.7039 C.2 1 noname -0.0218 16 C12 42.6644 -7.9716 -2.6989 C.2 1 noname -0.0308 17 C13 36.3265 -4.9316 -2.4258 C.3 1 noname -0.0365 18 C14 35.4995 -3.8366 -0.3098 C.3 1 noname -0.0365 19 C15 40.9614 -5.9296 -3.6128 C.2 1 noname -0.0341 20 C16 43.1484 -7.0116 -3.6028 C.2 1 noname -0.0400 21 C17 35.2444 -4.0286 -1.8137 C.3 1 noname 0.0041 22 C18 42.3053 -5.9845 -4.0668 C.2 1 noname -0.0307 23 C19 40.1104 -4.9065 -4.0798 C.2 1 noname -0.0467 24 N5 35.2594 -2.7275 -2.4837 N.3 1 noname -0.3277 25 C20 42.7762 -5.0145 -4.9757 C.2 1 noname -0.0462 26 C21 40.5893 -3.9445 -4.9847 C.2 1 noname -0.0569 27 C22 41.9202 -3.9985 -5.4307 C.2 1 noname -0.0569 28 H1 35.9265 -7.5147 1.1130 H 1 noname 0.1299 29 H2 36.7876 -9.6226 1.7500 H 1 noname 0.0670 30 H3 37.6015 -5.5886 -0.0709 H 1 noname 0.0468 31 H4 38.6145 -11.2296 1.5280 H 1 noname 0.0815 32 H5 42.3444 -10.4736 -1.3279 H 1 noname 0.0864 33 H6 35.4075 -6.7956 -1.8378 H 1 noname 0.0283 34 H7 37.1494 -6.8975 -2.1508 H 1 noname 0.0283 35 H8 34.5725 -5.6856 0.3071 H 1 noname 0.0283 36 H9 35.7525 -5.0326 1.4631 H 1 noname 0.0283 37 H10 39.5204 -6.8466 -2.3978 H 1 noname 0.0635 38 H11 43.3073 -8.6985 -2.3808 H 1 noname 0.0629 39 H12 37.3004 -4.4485 -2.3317 H 1 noname 0.0283 40 H13 36.1094 -5.0926 -3.4817 H 1 noname 0.0283 41 H14 34.6984 -3.2326 0.1192 H 1 noname 0.0283 42 H15 36.4504 -3.3226 -0.1627 H 1 noname 0.0283 43 H16 44.1183 -7.0685 -3.9188 H 1 noname 0.0629 44 H17 34.2664 -4.4895 -1.9577 H 1 noname 0.0462 45 H18 39.1403 -4.8555 -3.7657 H 1 noname 0.0629 46 H19 34.5503 -2.1505 -2.0257 H 1 noname 0.1186 47 H20 36.1644 -2.3005 -2.2816 H 1 noname 0.1186 48 H21 43.7412 -5.0424 -5.3097 H 1 noname 0.0629 49 H22 39.9693 -3.2065 -5.3187 H 1 noname 0.0622 50 H23 42.2652 -3.2984 -6.0886 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 28 1 9 5 9 2 10 5 29 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 30 1 18 9 31 1 19 10 12 2 20 11 15 2 21 11 16 1 22 12 32 1 23 13 17 1 24 13 33 1 25 13 34 1 26 14 18 1 27 14 35 1 28 14 36 1 29 15 19 1 30 15 37 1 31 16 20 2 32 16 38 1 33 17 21 1 34 17 39 1 35 17 40 1 36 18 21 1 37 18 41 1 38 18 42 1 39 19 22 1 40 19 23 2 41 20 22 1 42 20 43 1 43 21 24 1 44 21 44 1 45 22 25 2 46 23 26 1 47 23 45 1 48 24 46 1 49 24 47 1 50 25 27 1 51 25 48 1 52 26 27 2 53 26 49 1 54 27 50 1 @SUBSTRUCTURE 1 noname 1