@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446316 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 11.9312 -5.2412 -0.7982 O.3 1 noname -0.2600 2 C1 10.9882 -6.1782 -0.5002 C.2 1 noname 0.0400 3 C2 13.1472 -5.1592 -0.0422 C.3 1 noname 0.0927 4 C3 10.2902 -6.1892 0.7268 C.2 1 noname 0.0294 5 C4 10.6992 -7.1531 -1.4721 C.2 1 noname -0.0179 6 C5 14.0871 -6.3502 -0.3162 C.3 1 noname 0.0932 7 C6 13.8521 -3.8581 -0.4561 C.3 1 noname -0.0110 8 N1 10.5161 -5.2411 1.6718 N.2 1 noname -0.2197 9 C7 9.3311 -7.1991 0.9868 C.2 1 noname 0.0234 10 C8 9.7441 -8.1501 -1.2171 C.2 1 noname -0.0462 11 O2 13.5181 -7.5592 0.1708 O.3 1 noname -0.3889 12 C9 15.4331 -6.1282 0.3938 C.3 1 noname 0.0239 13 C10 15.1921 -3.7241 0.2798 C.3 1 noname -0.0021 14 C11 9.8961 -5.1831 2.8799 C.2 1 noname 0.0110 15 C12 8.6660 -7.1851 2.2269 C.2 1 noname -0.0326 16 C13 9.0631 -8.1791 0.0108 C.2 1 noname -0.0454 17 N2 16.0611 -4.8681 -0.0331 N.3 1 noname -0.3139 18 C14 10.2250 -4.1420 3.7909 C.2 1 noname -0.0584 19 C15 8.9460 -6.1860 3.1729 C.2 1 noname -0.0119 20 N3 11.0780 -3.1030 3.6270 N.3 1 noname -0.1051 21 C16 9.7170 -3.9950 5.0850 C.2 1 noname 0.0334 22 C17 11.0819 -2.3899 4.7770 C.2 1 noname 0.0129 23 C18 11.8360 -2.7309 2.5570 C.2 1 noname -0.0634 24 N4 10.2520 -2.9209 5.6830 N.2 1 noname -0.2185 25 C19 11.8769 -1.2459 4.9321 C.2 1 noname 0.0276 26 C20 12.6579 -1.5939 2.6531 C.2 1 noname -0.0170 27 C21 12.6809 -0.8458 3.8501 C.2 1 noname 0.0526 28 O3 13.4468 0.2701 4.0292 O.3 1 noname -0.2656 29 C22 14.2638 0.8142 2.9882 C.3 1 noname 0.0768 30 C23 14.9718 2.0663 3.5152 C.3 1 noname 0.0703 31 O4 15.7697 2.6263 2.4753 O.3 1 noname -0.3821 32 C24 16.5047 3.8014 2.8023 C.3 1 noname 0.0357 33 H1 12.9391 -5.1152 1.0268 H 1 noname 0.0637 34 H2 11.1941 -7.1411 -2.3641 H 1 noname 0.0650 35 H3 14.2531 -6.4411 -1.3901 H 1 noname 0.0641 36 H4 14.0301 -3.8671 -1.5321 H 1 noname 0.0307 37 H5 13.2181 -3.0071 -0.2101 H 1 noname 0.0307 38 H6 9.5451 -8.8571 -1.9261 H 1 noname 0.0623 39 H7 14.0641 -8.3571 0.0109 H 1 noname 0.2106 40 H8 16.1021 -6.9531 0.1498 H 1 noname 0.0455 41 H9 15.2761 -6.1111 1.4738 H 1 noname 0.0455 42 H10 15.6851 -2.8071 -0.0421 H 1 noname 0.0428 43 H11 15.0190 -3.6720 1.3558 H 1 noname 0.0428 44 H12 7.9720 -7.9010 2.4479 H 1 noname 0.0630 45 H13 8.3720 -8.9100 0.1849 H 1 noname 0.0629 46 H14 16.1531 -4.9061 -1.0501 H 1 noname 0.1223 47 H15 8.4480 -6.1990 4.0630 H 1 noname 0.0646 48 H16 9.0419 -4.6169 5.5320 H 1 noname 0.0861 49 H17 11.8179 -3.2519 1.6841 H 1 noname 0.0797 50 H18 11.8708 -0.7188 5.8061 H 1 noname 0.0687 51 H19 13.2289 -1.3169 1.8541 H 1 noname 0.0663 52 H20 15.0147 0.0862 2.6772 H 1 noname 0.0596 53 H21 13.6457 1.0912 2.1323 H 1 noname 0.0596 54 H22 14.2257 2.7923 3.8393 H 1 noname 0.0590 55 H23 15.6047 1.7923 4.3603 H 1 noname 0.0590 56 H24 17.0576 4.1334 1.9233 H 1 noname 0.0529 57 H25 15.8226 4.5924 3.1163 H 1 noname 0.0529 58 H26 17.2077 3.5864 3.6073 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 33 1 8 4 8 2 9 4 9 1 10 5 10 1 11 5 34 1 12 6 11 1 13 6 12 1 14 6 35 1 15 7 13 1 16 7 36 1 17 7 37 1 18 8 14 1 19 9 15 2 20 9 16 1 21 10 16 2 22 10 38 1 23 11 39 1 24 12 17 1 25 12 40 1 26 12 41 1 27 13 17 1 28 13 42 1 29 13 43 1 30 14 18 1 31 14 19 2 32 15 19 1 33 15 44 1 34 16 45 1 35 17 46 1 36 18 20 1 37 18 21 2 38 19 47 1 39 20 22 1 40 20 23 1 41 21 24 1 42 21 48 1 43 22 25 1 44 22 24 2 45 23 26 2 46 23 49 1 47 25 27 2 48 25 50 1 49 26 27 1 50 26 51 1 51 27 28 1 52 28 29 1 53 29 30 1 54 29 52 1 55 29 53 1 56 30 31 1 57 30 54 1 58 30 55 1 59 31 32 1 60 32 56 1 61 32 57 1 62 32 58 1 @SUBSTRUCTURE 1 noname 1