@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447378 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 17.3780 -1.0525 2.4572 O.2 1 noname -0.2791 2 C1 17.7650 -2.1465 1.9852 C.2 1 noname 0.0927 3 N1 18.1950 -3.1485 2.8303 N.3 1 noname -0.1222 4 C2 17.6819 -2.2955 0.6193 C.2 1 noname 0.0383 5 C3 18.7179 -4.3515 2.4043 C.2 1 noname 0.0250 6 C4 18.0079 -3.0175 4.2493 C.3 1 noname 0.0353 7 C5 18.1429 -1.3794 -0.2386 C.2 1 noname -0.0288 8 C6 18.3959 -5.5184 3.1374 C.2 1 noname 0.0523 9 C7 19.5929 -4.4644 1.3014 C.2 1 noname 0.0179 10 C8 17.1089 -4.1844 4.6994 C.3 1 noname 0.0671 11 C9 18.1089 -1.5984 -1.6625 C.3 1 noname 0.0168 12 O2 17.6709 -5.4394 4.2924 O.3 1 noname -0.2636 13 C10 18.8749 -6.7744 2.7274 C.2 1 noname 0.0348 14 C11 20.0649 -5.7214 0.8714 C.2 1 noname -0.0129 15 N2 19.4778 -1.7693 -2.1885 N.3 1 noname -0.2996 16 C12 19.6928 -6.8823 1.5915 C.2 1 noname 0.0544 17 C13 20.8938 -5.8943 -0.2575 C.2 1 noname 0.0442 18 C14 20.2578 -0.5223 -2.1635 C.3 1 noname -0.0014 19 C15 19.4578 -2.1433 -3.6105 C.3 1 noname -0.0014 20 N3 20.1338 -8.1003 1.1945 N.2 1 noname -0.2502 21 N4 21.2938 -7.1493 -0.5935 N.2 1 noname -0.2406 22 N5 21.2898 -4.8163 -0.9905 N.3 1 noname 0.0056 23 C16 21.4107 -0.7773 -3.1354 C.3 1 noname -0.0392 24 C17 20.8378 -1.7623 -4.1584 C.3 1 noname -0.0392 25 C18 20.9278 -8.2453 0.1106 C.2 1 noname 0.0481 26 C19 22.0797 -4.8472 -2.0904 C.2 1 noname -0.0259 27 C20 21.7827 -5.6592 -3.2054 C.2 1 noname -0.0384 28 C21 23.1987 -3.9962 -2.1324 C.2 1 noname -0.0631 29 C22 22.6106 -5.6362 -4.3474 C.2 1 noname -0.0250 30 C23 24.0287 -3.9712 -3.2653 C.2 1 noname -0.0573 31 C24 22.3326 -6.3861 -5.3733 C.1 1 noname -0.0565 32 C25 23.7376 -4.7891 -4.3703 C.2 1 noname -0.0628 33 C26 22.0775 -7.0741 -6.3163 C.1 1 noname -0.0934 34 H1 17.3069 -3.1405 0.2623 H 1 noname 0.0672 35 H2 17.5299 -2.0794 4.5374 H 1 noname 0.0464 36 H3 18.9709 -3.0824 4.7594 H 1 noname 0.0464 37 H4 18.5429 -0.5374 0.1014 H 1 noname 0.0591 38 H5 19.8798 -3.6234 0.8024 H 1 noname 0.0648 39 H6 16.9999 -4.1704 5.7844 H 1 noname 0.0585 40 H7 16.1249 -4.0694 4.2424 H 1 noname 0.0585 41 H8 17.5348 -2.4983 -1.8905 H 1 noname 0.0475 42 H9 17.6188 -0.7493 -2.1415 H 1 noname 0.0475 43 H10 18.6318 -7.6083 3.2635 H 1 noname 0.0673 44 H11 20.6347 -0.3123 -1.1614 H 1 noname 0.0430 45 H12 19.6587 0.3177 -2.5215 H 1 noname 0.0430 46 H13 19.2777 -3.2132 -3.7254 H 1 noname 0.0430 47 H14 18.6917 -1.5793 -4.1474 H 1 noname 0.0430 48 H15 21.0177 -3.9403 -0.6754 H 1 noname 0.1357 49 H16 21.7317 0.1497 -3.6124 H 1 noname 0.0280 50 H17 22.2457 -1.2362 -2.6054 H 1 noname 0.0280 51 H18 21.4747 -2.6432 -4.2304 H 1 noname 0.0280 52 H19 20.7397 -1.2912 -5.1374 H 1 noname 0.0280 53 H20 21.2487 -9.1702 -0.1733 H 1 noname 0.1062 54 H21 20.9566 -6.2612 -3.1784 H 1 noname 0.0652 55 H22 23.4146 -3.3942 -1.3373 H 1 noname 0.0639 56 H23 24.8416 -3.3551 -3.2883 H 1 noname 0.0623 57 H24 24.3506 -4.7571 -5.1873 H 1 noname 0.0635 58 H25 21.8805 -7.6041 -7.0433 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 34 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 35 1 12 6 36 1 13 7 11 1 14 7 37 1 15 8 12 1 16 8 13 2 17 9 14 1 18 9 38 1 19 10 12 1 20 10 39 1 21 10 40 1 22 11 15 1 23 11 41 1 24 11 42 1 25 13 16 1 26 13 43 1 27 14 17 2 28 14 16 1 29 15 18 1 30 15 19 1 31 16 20 2 32 17 21 1 33 17 22 1 34 18 23 1 35 18 44 1 36 18 45 1 37 19 24 1 38 19 46 1 39 19 47 1 40 20 25 1 41 21 25 2 42 22 26 1 43 22 48 1 44 23 24 1 45 23 49 1 46 23 50 1 47 24 51 1 48 24 52 1 49 25 53 1 50 26 27 2 51 26 28 1 52 27 29 1 53 27 54 1 54 28 30 2 55 28 55 1 56 29 31 1 57 29 32 2 58 30 32 1 59 30 56 1 60 31 33 3 61 32 57 1 62 33 58 1 @SUBSTRUCTURE 1 noname 1