@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446306 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 25.0401 -3.6398 1.3305 O.3 1 noname -0.2619 2 C1 24.7131 -4.3827 0.2366 C.2 1 noname 0.0399 3 C2 24.0351 -2.8667 2.0026 C.3 1 noname 0.0668 4 C3 23.8741 -5.5147 0.3216 C.2 1 noname 0.0293 5 C4 25.2490 -4.0097 -1.0083 C.2 1 noname -0.0180 6 C5 24.6340 -2.3297 3.3126 C.3 1 noname -0.0135 7 C6 23.5590 -1.6797 1.1447 C.3 1 noname -0.0135 8 N1 23.3680 -5.9207 1.5137 N.2 1 noname -0.2197 9 C7 23.5530 -6.2497 -0.8452 C.2 1 noname 0.0234 10 C8 24.9340 -4.7387 -2.1672 C.2 1 noname -0.0463 11 C9 25.7420 -1.3067 3.0157 C.3 1 noname -0.0023 12 C10 24.7100 -0.6876 0.9217 C.3 1 noname -0.0023 13 C11 22.5510 -6.9906 1.6867 C.2 1 noname 0.0109 14 C12 22.7050 -7.3656 -0.7181 C.2 1 noname -0.0327 15 C13 24.0830 -5.8546 -2.0891 C.2 1 noname -0.0455 16 N2 25.2099 -0.1946 2.2137 N.3 1 noname -0.3165 17 C14 22.0789 -7.3086 2.9888 C.2 1 noname -0.0584 18 C15 22.2019 -7.7366 0.5388 C.2 1 noname -0.0120 19 N3 22.3589 -6.7055 4.1688 N.3 1 noname -0.1051 20 C16 21.1909 -8.3405 3.3078 C.2 1 noname 0.0334 21 C17 21.6549 -7.3445 5.1319 C.2 1 noname 0.0129 22 C18 23.1778 -5.6565 4.4639 C.2 1 noname -0.0634 23 N4 20.9338 -8.3515 4.6229 N.2 1 noname -0.2185 24 C19 21.7188 -6.9504 6.4749 C.2 1 noname 0.0276 25 C20 23.2838 -5.2144 5.7949 C.2 1 noname -0.0170 26 C21 22.5458 -5.8634 6.8090 C.2 1 noname 0.0526 27 O2 22.5847 -5.4963 8.1230 O.3 1 noname -0.2656 28 C22 23.3777 -4.4013 8.5930 C.3 1 noname 0.0768 29 C23 23.1926 -4.2522 10.1071 C.3 1 noname 0.0703 30 O3 23.6766 -5.4192 10.7661 O.3 1 noname -0.3821 31 C24 23.5725 -5.4391 12.1862 C.3 1 noname 0.0357 32 H1 23.1750 -3.4897 2.2496 H 1 noname 0.0609 33 H2 25.8660 -3.1987 -1.0722 H 1 noname 0.0650 34 H3 25.0500 -3.1556 3.8877 H 1 noname 0.0306 35 H4 23.8490 -1.8486 3.8977 H 1 noname 0.0306 36 H5 23.1950 -2.0396 0.1827 H 1 noname 0.0306 37 H6 22.7450 -1.1696 1.6597 H 1 noname 0.0306 38 H7 25.3219 -4.4556 -3.0672 H 1 noname 0.0623 39 H8 26.5579 -1.7946 2.4797 H 1 noname 0.0428 40 H9 26.1239 -0.9136 3.9577 H 1 noname 0.0428 41 H10 25.5159 -1.1735 0.3718 H 1 noname 0.0428 42 H11 24.3440 0.1573 0.3387 H 1 noname 0.0428 43 H12 22.4509 -7.9155 -1.5401 H 1 noname 0.0630 44 H13 23.8589 -6.3756 -2.9391 H 1 noname 0.0629 45 H14 25.9929 0.4304 2.0128 H 1 noname 0.1222 46 H15 21.5899 -8.5495 0.6028 H 1 noname 0.0646 47 H16 20.7788 -8.9945 2.6419 H 1 noname 0.0861 48 H17 23.7238 -5.1864 3.7459 H 1 noname 0.0797 49 H18 21.1798 -7.4404 7.1900 H 1 noname 0.0687 50 H19 23.8937 -4.4274 6.0159 H 1 noname 0.0663 51 H20 24.4326 -4.5812 8.3821 H 1 noname 0.0596 52 H21 23.0606 -3.4763 8.1081 H 1 noname 0.0596 53 H22 23.7496 -3.3792 10.4511 H 1 noname 0.0590 54 H23 22.1336 -4.1142 10.3281 H 1 noname 0.0590 55 H24 23.9635 -6.3851 12.5602 H 1 noname 0.0529 56 H25 24.1504 -4.6181 12.6123 H 1 noname 0.0529 57 H26 22.5275 -5.3421 12.4833 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 1 7 3 32 1 8 4 8 2 9 4 9 1 10 5 10 1 11 5 33 1 12 6 11 1 13 6 34 1 14 6 35 1 15 7 12 1 16 7 36 1 17 7 37 1 18 8 13 1 19 9 14 2 20 9 15 1 21 10 15 2 22 10 38 1 23 11 16 1 24 11 39 1 25 11 40 1 26 12 16 1 27 12 41 1 28 12 42 1 29 13 17 1 30 13 18 2 31 14 18 1 32 14 43 1 33 15 44 1 34 16 45 1 35 17 19 1 36 17 20 2 37 18 46 1 38 19 21 1 39 19 22 1 40 20 23 1 41 20 47 1 42 21 24 1 43 21 23 2 44 22 25 2 45 22 48 1 46 24 26 2 47 24 49 1 48 25 26 1 49 25 50 1 50 26 27 1 51 27 28 1 52 28 29 1 53 28 51 1 54 28 52 1 55 29 30 1 56 29 53 1 57 29 54 1 58 30 31 1 59 31 55 1 60 31 56 1 61 31 57 1 @SUBSTRUCTURE 1 noname 1