@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3729 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 -7.8980 5.9416 0.4425 O.3 1 noname -0.3786 2 C1 -7.0789 6.4027 -0.6284 C.3 1 noname 0.0595 3 C2 -7.3680 4.8466 1.1846 C.3 1 noname 0.0595 4 C3 -6.7899 5.2367 -1.5854 C.3 1 noname 0.0219 5 C4 -7.0720 3.6756 0.2356 C.3 1 noname 0.0219 6 N1 -6.1679 4.1176 -0.8473 N.3 1 noname -0.2974 7 C5 -5.8729 3.0146 -1.7894 C.3 1 noname 0.0114 8 C6 -5.0509 1.8896 -1.1403 C.3 1 noname 0.0142 9 N2 -3.9279 2.4396 -0.4692 N.3 1 noname -0.1072 10 C7 -3.0298 1.6856 0.1968 C.2 1 noname 0.0346 11 N3 -3.1529 0.3346 0.2509 N.2 1 noname -0.2509 12 C8 -1.9498 2.3067 0.8469 C.2 1 noname -0.0011 13 C9 -2.2759 -0.4623 0.9110 C.2 1 noname 0.0390 14 C10 -1.0138 1.5147 1.5440 C.2 1 noname 0.0184 15 C11 -1.1799 0.1087 1.5771 C.2 1 noname 0.0104 16 C12 0.1032 2.0448 2.2281 C.2 1 noname 0.0599 17 N4 -0.2978 -0.6763 2.2382 N.2 1 noname -0.2371 18 N5 0.9482 1.1938 2.8662 N.2 1 noname -0.2180 19 N6 0.3301 3.3889 2.2281 N.3 1 noname 0.0068 20 C13 0.7651 -0.1462 2.8843 C.2 1 noname 0.0598 21 C14 1.3572 4.0440 2.8302 C.2 1 noname -0.0335 22 C15 1.8092 3.7460 4.1333 C.2 1 noname -0.0634 23 C16 1.9542 5.1081 2.1272 C.2 1 noname -0.0668 24 C17 2.8612 4.4771 4.7184 C.2 1 noname -0.0605 25 C18 3.0022 5.8442 2.7033 C.2 1 noname -0.0650 26 C19 3.4562 5.5282 3.9934 C.2 1 noname -0.0880 27 C20 3.3172 4.1361 6.0745 C.3 1 noname -0.0017 28 H1 -7.5980 7.1968 -1.1664 H 1 noname 0.0579 29 H2 -6.1399 6.7918 -0.2323 H 1 noname 0.0579 30 H3 -6.4470 5.1527 1.6827 H 1 noname 0.0579 31 H4 -8.0940 4.5326 1.9357 H 1 noname 0.0579 32 H5 -6.1129 5.5868 -2.3664 H 1 noname 0.0454 33 H6 -7.7250 4.9117 -2.0434 H 1 noname 0.0454 34 H7 -8.0101 3.3066 -0.1833 H 1 noname 0.0454 35 H8 -6.6030 2.8815 0.8157 H 1 noname 0.0454 36 H9 -5.2919 3.4087 -2.6244 H 1 noname 0.0444 37 H10 -6.8021 2.5966 -2.1803 H 1 noname 0.0444 38 H11 -4.7160 1.2046 -1.9203 H 1 noname 0.0445 39 H12 -5.6750 1.3396 -0.4342 H 1 noname 0.0445 40 H13 -3.8129 3.4027 -0.4802 H 1 noname 0.1296 41 H14 -1.8538 3.3228 0.8090 H 1 noname 0.0664 42 H15 -2.4159 -1.4733 0.9210 H 1 noname 0.0863 43 H16 -0.2778 3.9340 1.7081 H 1 noname 0.1357 44 H17 1.4221 -0.7492 3.3783 H 1 noname 0.1062 45 H18 1.3671 2.9940 4.6654 H 1 noname 0.0642 46 H19 1.6281 5.3482 1.1902 H 1 noname 0.0639 47 H20 3.4332 6.6103 2.1843 H 1 noname 0.0623 48 H21 4.2192 6.0673 4.4055 H 1 noname 0.0625 49 H22 2.4891 4.2472 6.7776 H 1 noname 0.0279 50 H23 3.6651 3.1031 6.0936 H 1 noname 0.0279 51 H24 4.1342 4.7872 6.3916 H 1 noname 0.0279 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 28 1 5 2 29 1 6 3 5 1 7 3 30 1 8 3 31 1 9 4 6 1 10 4 32 1 11 4 33 1 12 5 6 1 13 5 34 1 14 5 35 1 15 6 7 1 16 7 8 1 17 7 36 1 18 7 37 1 19 8 9 1 20 8 38 1 21 8 39 1 22 9 10 1 23 9 40 1 24 10 11 1 25 10 12 2 26 11 13 2 27 12 14 1 28 12 41 1 29 13 15 1 30 13 42 1 31 14 16 2 32 14 15 1 33 15 17 2 34 16 18 1 35 16 19 1 36 17 20 1 37 18 20 2 38 19 21 1 39 19 43 1 40 20 44 1 41 21 22 2 42 21 23 1 43 22 24 1 44 22 45 1 45 23 25 2 46 23 46 1 47 24 26 2 48 24 27 1 49 25 26 1 50 25 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 @SUBSTRUCTURE 1 noname 1