@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447380 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 21.7972 -29.1667 -1.5709 O.2 1 noname -0.2792 2 C1 22.8492 -29.8357 -1.4348 C.2 1 noname 0.0923 3 N1 22.8571 -30.8856 -0.5407 N.3 1 noname -0.1233 4 C2 23.9422 -29.4596 -2.1938 C.2 1 noname 0.0382 5 C3 23.9481 -31.6876 -0.3437 C.2 1 noname 0.0249 6 C4 21.6850 -31.1686 0.2402 C.3 1 noname 0.0135 7 C5 24.1192 -28.2105 -2.6398 C.2 1 noname -0.0289 8 C6 23.8821 -33.0726 -0.6186 C.2 1 noname 0.0521 9 C7 25.1541 -31.1396 0.1413 C.2 1 noname 0.0178 10 C8 20.8450 -32.2706 -0.4217 C.3 1 noname -0.0153 11 C9 25.3172 -27.8264 -3.3408 C.3 1 noname 0.0162 12 O2 22.7590 -33.6686 -1.1036 O.3 1 noname -0.2645 13 C10 25.0111 -33.8856 -0.4226 C.2 1 noname 0.0347 14 C11 26.2981 -31.9456 0.3183 C.2 1 noname -0.0129 15 C12 21.5409 -33.6376 -0.3546 C.3 1 noname 0.0547 16 N2 26.4542 -27.6444 -2.4097 N.3 1 noname -0.3056 17 C13 26.2141 -33.3326 0.0464 C.2 1 noname 0.0543 18 C14 27.5501 -31.4445 0.7364 C.2 1 noname 0.0441 19 C15 27.6872 -27.3993 -3.1817 C.3 1 noname -0.0133 20 C16 26.2212 -26.5063 -1.4976 C.3 1 noname -0.0133 21 N3 27.2931 -34.1305 0.2244 N.2 1 noname -0.2503 22 N4 28.5881 -32.3075 0.8884 N.2 1 noname -0.2407 23 N5 27.7131 -30.1084 0.9404 N.3 1 noname 0.0056 24 C17 28.4761 -33.6345 0.6505 C.2 1 noname 0.0480 25 C18 28.8721 -29.4783 1.2565 C.2 1 noname -0.0259 26 C19 29.2170 -28.3342 0.5125 C.2 1 noname -0.0384 27 C20 29.7090 -29.8963 2.3116 C.2 1 noname -0.0631 28 C21 30.4000 -27.6212 0.7965 C.2 1 noname -0.0250 29 C22 30.8891 -29.1902 2.6006 C.2 1 noname -0.0573 30 C23 30.7170 -26.5721 0.0936 C.1 1 noname -0.0565 31 C24 31.2360 -28.0572 1.8446 C.2 1 noname -0.0628 32 C25 31.0060 -25.6090 -0.5523 C.1 1 noname -0.0934 33 H1 24.6432 -30.1306 -2.3928 H 1 noname 0.0672 34 H2 21.9590 -31.4806 1.2503 H 1 noname 0.0440 35 H3 21.0550 -30.2825 0.3423 H 1 noname 0.0440 36 H4 23.4501 -27.5074 -2.4338 H 1 noname 0.0591 37 H5 25.1971 -30.1395 0.3453 H 1 noname 0.0648 38 H6 19.8899 -32.3426 0.1003 H 1 noname 0.0303 39 H7 20.6569 -32.0106 -1.4637 H 1 noname 0.0303 40 H8 25.1282 -26.8974 -3.8818 H 1 noname 0.0474 41 H9 25.5622 -28.6024 -4.0688 H 1 noname 0.0474 42 H10 24.9550 -34.8846 -0.6256 H 1 noname 0.0673 43 H11 21.7269 -33.9086 0.6874 H 1 noname 0.0572 44 H12 20.8669 -34.3786 -0.7846 H 1 noname 0.0572 45 H13 28.5332 -27.2843 -2.5037 H 1 noname 0.0394 46 H14 27.8842 -28.2453 -3.8417 H 1 noname 0.0394 47 H15 27.5872 -26.4933 -3.7827 H 1 noname 0.0394 48 H16 27.0982 -26.3463 -0.8696 H 1 noname 0.0394 49 H17 26.0211 -25.5962 -2.0666 H 1 noname 0.0394 50 H18 25.3701 -26.7163 -0.8496 H 1 noname 0.0394 51 H19 26.9490 -29.5403 0.7634 H 1 noname 0.1357 52 H20 29.2771 -34.2514 0.7815 H 1 noname 0.1062 53 H21 28.6020 -28.0322 -0.2454 H 1 noname 0.0652 54 H22 29.4620 -30.7133 2.8706 H 1 noname 0.0639 55 H23 31.4930 -29.4992 3.3627 H 1 noname 0.0623 56 H24 32.0990 -27.5561 2.0677 H 1 noname 0.0635 57 H25 31.2300 -24.8669 -1.0513 H 1 noname 0.1241 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 33 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 34 1 12 6 35 1 13 7 11 1 14 7 36 1 15 8 12 1 16 8 13 2 17 9 14 1 18 9 37 1 19 10 15 1 20 10 38 1 21 10 39 1 22 11 16 1 23 11 40 1 24 11 41 1 25 12 15 1 26 13 17 1 27 13 42 1 28 14 18 2 29 14 17 1 30 15 43 1 31 15 44 1 32 16 19 1 33 16 20 1 34 17 21 2 35 18 22 1 36 18 23 1 37 19 45 1 38 19 46 1 39 19 47 1 40 20 48 1 41 20 49 1 42 20 50 1 43 21 24 1 44 22 24 2 45 23 25 1 46 23 51 1 47 24 52 1 48 25 26 2 49 25 27 1 50 26 28 1 51 26 53 1 52 27 29 2 53 27 54 1 54 28 30 1 55 28 31 2 56 29 31 1 57 29 55 1 58 30 32 3 59 31 56 1 60 32 57 1 @SUBSTRUCTURE 1 noname 1