@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446315 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 12.8300 -9.8798 1.2424 O.3 1 noname -0.2600 2 C1 12.6100 -10.7478 0.2144 C.2 1 noname 0.0400 3 C2 11.7969 -8.9647 1.6384 C.3 1 noname 0.0927 4 C3 11.6889 -11.8118 0.3174 C.2 1 noname 0.0294 5 C4 13.3380 -10.5737 -0.9755 C.2 1 noname -0.0179 6 C5 12.1909 -8.2647 2.9575 C.3 1 noname 0.0932 7 C6 11.5519 -7.9356 0.5124 C.3 1 noname -0.0110 8 N1 10.9968 -12.0257 1.4645 N.2 1 noname -0.2197 9 C7 11.4779 -12.6788 -0.7825 C.2 1 noname 0.0234 10 C8 13.1339 -11.4347 -2.0665 C.2 1 noname -0.0462 11 O2 12.9699 -9.1227 3.7836 O.3 1 noname -0.3889 12 C9 12.9689 -6.9746 2.6575 C.3 1 noname 0.0239 13 C10 11.0948 -6.5905 1.0945 C.3 1 noname -0.0021 14 C11 10.0887 -13.0177 1.6495 C.2 1 noname 0.0110 15 C12 10.5408 -13.7178 -0.6424 C.2 1 noname -0.0326 16 C13 12.2029 -12.4827 -1.9745 C.2 1 noname -0.0454 17 N2 12.1379 -5.9845 1.9435 N.3 1 noname -0.3139 18 C14 9.4307 -13.1377 2.9036 C.2 1 noname -0.0584 19 C15 9.8437 -13.8877 0.5645 C.2 1 noname -0.0119 20 N3 9.6007 -12.4056 4.0307 N.3 1 noname -0.1051 21 C16 8.4416 -14.0737 3.2197 C.2 1 noname 0.0334 22 C17 8.7446 -12.8876 4.9618 C.2 1 noname 0.0129 23 C18 10.4426 -11.3695 4.3068 C.2 1 noname -0.0634 24 N4 8.0255 -13.9096 4.4827 N.2 1 noname -0.2185 25 C19 8.6725 -12.3415 6.2499 C.2 1 noname 0.0276 26 C20 10.4156 -10.7784 5.5829 C.2 1 noname -0.0170 27 C21 9.5285 -11.2644 6.5619 C.2 1 noname 0.0526 28 O3 9.5555 -10.6514 7.7810 O.3 1 noname -0.2656 29 C22 8.7454 -11.0873 8.8771 C.3 1 noname 0.0768 30 C23 9.0274 -10.1923 10.0872 C.3 1 noname 0.0703 31 O4 8.2223 -10.6163 11.1842 O.3 1 noname -0.3821 32 C24 8.3623 -9.8822 12.3963 C.3 1 noname 0.0357 33 H1 10.8668 -9.5057 1.8255 H 1 noname 0.0637 34 H2 14.0129 -9.8117 -1.0505 H 1 noname 0.0650 35 H3 11.2839 -7.9986 3.5026 H 1 noname 0.0641 36 H4 12.4769 -7.7746 -0.0435 H 1 noname 0.0307 37 H5 10.7918 -8.3186 -0.1695 H 1 noname 0.0307 38 H6 13.6619 -11.2977 -2.9285 H 1 noname 0.0623 39 H7 13.2309 -8.7296 4.6417 H 1 noname 0.2106 40 H8 13.8369 -7.2215 2.0425 H 1 noname 0.0455 41 H9 13.3169 -6.5316 3.5906 H 1 noname 0.0455 42 H10 10.8588 -5.9045 0.2805 H 1 noname 0.0428 43 H11 10.1948 -6.7485 1.6895 H 1 noname 0.0428 44 H12 10.3617 -14.3597 -1.4164 H 1 noname 0.0630 45 H13 12.0608 -13.1007 -2.7755 H 1 noname 0.0629 46 H14 12.7698 -5.4695 1.3275 H 1 noname 0.1223 47 H15 9.1706 -14.6507 0.6416 H 1 noname 0.0646 48 H16 8.0735 -14.7846 2.5877 H 1 noname 0.0861 49 H17 11.0987 -11.0135 3.6148 H 1 noname 0.0797 50 H18 8.0195 -12.7195 6.9359 H 1 noname 0.0687 51 H19 11.0426 -10.0024 5.7979 H 1 noname 0.0663 52 H20 7.6874 -11.0123 8.6191 H 1 noname 0.0596 53 H21 8.9864 -12.1203 9.1361 H 1 noname 0.0596 54 H22 10.0824 -10.2672 10.3522 H 1 noname 0.0590 55 H23 8.7894 -9.1582 9.8322 H 1 noname 0.0590 56 H24 7.6963 -10.3031 13.1494 H 1 noname 0.0529 57 H25 9.3913 -9.9452 12.7524 H 1 noname 0.0529 58 H26 8.0993 -8.8371 12.2294 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