@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4072 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 3.4043 0.6104 -1.5702 O.2 1 noname -0.2734 2 C1 2.5753 1.2884 -0.9201 C.2 1 noname 0.1066 3 N1 1.6212 0.6555 -0.1461 N.3 1 noname -0.1019 4 C2 2.6312 2.7104 -0.9861 C.2 1 noname 0.0432 5 C3 0.7022 1.3855 0.5758 C.2 1 noname 0.0591 6 C4 1.5632 -0.7753 -0.0730 C.3 1 noname 0.0012 7 C5 3.5921 3.3845 -1.7740 C.2 1 noname -0.0350 8 C6 1.6972 3.4504 -0.2470 C.2 1 noname 0.0151 9 N2 -0.2407 0.7666 1.3318 N.2 1 noname -0.2012 10 C7 0.7271 2.7966 0.5389 C.2 1 noname 0.0151 11 C8 4.6161 4.1385 -1.1670 C.2 1 noname -0.0323 12 C9 3.5391 3.3155 -3.1800 C.2 1 noname -0.0323 13 C10 -1.1638 1.4446 2.0529 C.2 1 noname 0.0902 14 C11 -0.2308 3.4886 1.2959 C.2 1 noname 0.0266 15 C12 5.5670 4.8095 -1.9529 C.2 1 noname -0.0406 16 C13 4.4920 3.9885 -3.9619 C.2 1 noname -0.0406 17 N3 -1.1398 2.7997 2.0249 N.2 1 noname -0.2281 18 N4 -2.0558 0.7227 2.7729 N.3 1 noname 0.0298 19 C14 5.5270 4.7496 -3.3669 C.2 1 noname -0.0300 20 C15 -3.0538 1.2058 3.5579 C.2 1 noname -0.0304 21 C16 6.4959 5.4296 -4.1648 C.2 1 noname -0.0409 22 C17 -3.8478 2.3218 3.2110 C.2 1 noname -0.0554 23 C18 -3.3338 0.5138 4.7519 C.2 1 noname -0.0554 24 C19 6.1489 5.9986 -5.4147 C.2 1 noname -0.0472 25 C20 7.8399 5.5587 -3.7338 C.2 1 noname -0.0472 26 C21 -4.8848 2.7498 4.0590 C.2 1 noname -0.0623 27 C22 -4.3718 0.9399 5.6000 C.2 1 noname -0.0623 28 C23 7.1028 6.6657 -6.2027 C.2 1 noname -0.0576 29 C24 8.7958 6.2247 -4.5198 C.2 1 noname -0.0576 30 C25 -5.1448 2.0608 5.2540 C.2 1 noname -0.0807 31 C26 8.4278 6.7787 -5.7547 C.2 1 noname -0.0602 32 H1 0.5902 -1.1203 -0.4270 H 1 noname 0.0404 33 H2 1.6961 -1.0953 0.9619 H 1 noname 0.0404 34 H3 2.3331 -1.2583 -0.6770 H 1 noname 0.0404 35 H4 1.7151 4.4725 -0.2780 H 1 noname 0.0638 36 H5 4.6751 4.2045 -0.1490 H 1 noname 0.0629 37 H6 2.8081 2.7725 -3.6439 H 1 noname 0.0629 38 H7 -0.2518 4.5096 1.3029 H 1 noname 0.0848 39 H8 6.2880 5.3545 -1.4789 H 1 noname 0.0629 40 H9 4.4290 3.9065 -4.9778 H 1 noname 0.0629 41 H10 -1.9408 -0.2401 2.7560 H 1 noname 0.1373 42 H11 -3.6809 2.8218 2.3380 H 1 noname 0.0639 43 H12 -2.7808 -0.3040 5.0110 H 1 noname 0.0639 44 H13 5.1898 5.9407 -5.7617 H 1 noname 0.0629 45 H14 8.1398 5.1547 -2.8458 H 1 noname 0.0629 46 H15 -5.4509 3.5598 3.8030 H 1 noname 0.0623 47 H16 -4.5638 0.4350 6.4650 H 1 noname 0.0623 48 H17 6.8318 7.0687 -7.0996 H 1 noname 0.0622 49 H18 9.7587 6.3027 -4.1927 H 1 noname 0.0622 50 H19 -5.8979 2.3698 5.8690 H 1 noname 0.0622 51 H20 9.1207 7.2617 -6.3256 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 32 1 11 6 33 1 12 6 34 1 13 7 11 2 14 7 12 1 15 8 10 1 16 8 35 1 17 9 13 1 18 10 14 2 19 11 15 1 20 11 36 1 21 12 16 2 22 12 37 1 23 13 17 2 24 13 18 1 25 14 17 1 26 14 38 1 27 15 19 2 28 15 39 1 29 16 19 1 30 16 40 1 31 18 20 1 32 18 41 1 33 19 21 1 34 20 22 2 35 20 23 1 36 21 24 2 37 21 25 1 38 22 26 1 39 22 42 1 40 23 27 2 41 23 43 1 42 24 28 1 43 24 44 1 44 25 29 2 45 25 45 1 46 26 30 2 47 26 46 1 48 27 30 1 49 27 47 1 50 28 31 2 51 28 48 1 52 29 31 1 53 29 49 1 54 30 50 1 55 31 51 1 @SUBSTRUCTURE 1 noname 1