@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444109 58 63 1 SMALL USER_CHARGES @ATOM 1 O1 17.1946 -2.8954 3.0711 O.3 1 noname -0.3467 2 C1 16.1605 -2.0933 2.6931 C.2 1 noname 0.1194 3 C2 18.0066 -2.1273 3.8232 C.2 1 noname 0.0499 4 N1 16.3135 -0.8482 3.1972 N.2 1 noname -0.1887 5 C3 15.0864 -2.5223 1.8781 C.2 1 noname 0.0080 6 C4 17.4535 -0.8572 3.8962 C.2 1 noname 0.0336 7 C5 19.2146 -2.4353 4.4663 C.2 1 noname 0.0137 8 C6 14.0213 -1.6762 1.4951 C.2 1 noname 0.0683 9 C7 15.0553 -3.8523 1.4041 C.2 1 noname 0.0165 10 C8 18.0835 0.1668 4.6193 C.2 1 noname -0.0008 11 C9 19.8776 -1.4182 5.1873 C.2 1 noname -0.0059 12 N2 13.0312 -2.1512 0.7041 N.2 1 noname -0.2529 13 N3 13.9192 -0.3921 1.8721 N.3 1 noname -0.1095 14 C10 14.0173 -4.3353 0.5751 C.2 1 noname -0.0273 15 C11 19.2995 -0.1251 5.2684 C.2 1 noname -0.0298 16 N4 21.0346 -1.7432 5.8194 N.3 1 noname 0.0031 17 C12 12.9961 -3.4222 0.2411 C.2 1 noname 0.0295 18 C13 14.0042 -5.6723 0.0931 C.2 1 noname 0.0130 19 C14 22.1766 -1.0091 5.8314 C.2 1 noname 0.0258 20 C15 14.9032 -6.6994 0.3662 C.2 1 noname 0.0297 21 C16 13.0911 -6.2683 -0.7718 C.2 1 noname -0.0662 22 N5 22.2946 0.1779 5.1764 N.2 1 noname -0.2594 23 C17 23.2876 -1.5061 6.5365 C.2 1 noname -0.0283 24 N6 14.5352 -7.8074 -0.2947 N.2 1 noname -0.2932 25 N7 13.4601 -7.5454 -0.9698 N.3 1 noname -0.0213 26 C18 23.4326 0.9170 5.1695 C.2 1 noname -0.0071 27 C19 24.4806 -0.7650 6.5516 C.2 1 noname -0.0447 28 C20 12.7800 -8.4844 -1.7958 C.3 1 noname -0.0220 29 C21 24.5606 0.4570 5.8655 C.2 1 noname -0.0542 30 C22 13.7060 -8.9774 -2.9208 C.3 1 noname -0.0199 31 C23 12.3049 -9.6854 -0.9607 C.3 1 noname -0.0199 32 C24 12.9889 -10.0464 -3.7598 C.3 1 noname -0.0030 33 C25 11.6399 -10.7274 -1.8717 C.3 1 noname -0.0030 34 N8 12.5818 -11.1744 -2.9087 N.3 1 noname -0.3165 35 H1 19.6056 -3.3763 4.4053 H 1 noname 0.0667 36 H2 15.8143 -4.4833 1.6672 H 1 noname 0.0638 37 H3 17.6694 1.0979 4.6743 H 1 noname 0.0646 38 H4 13.1622 0.1358 1.5762 H 1 noname 0.1258 39 H5 14.5982 0.0078 2.4372 H 1 noname 0.1258 40 H6 19.7635 0.6079 5.8054 H 1 noname 0.0640 41 H7 21.0616 -2.6042 6.2665 H 1 noname 0.1357 42 H8 12.2141 -3.7012 -0.3528 H 1 noname 0.0846 43 H9 15.7202 -6.6333 0.9743 H 1 noname 0.0863 44 H10 12.2780 -5.8193 -1.1938 H 1 noname 0.0816 45 H11 23.2316 -2.3961 7.0336 H 1 noname 0.0656 46 H12 23.4656 1.8011 4.6605 H 1 noname 0.0839 47 H13 25.2906 -1.1160 7.0616 H 1 noname 0.0624 48 H14 11.9039 -8.0183 -2.2538 H 1 noname 0.0527 49 H15 25.4246 1.0001 5.8706 H 1 noname 0.0638 50 H16 14.6110 -9.4093 -2.4897 H 1 noname 0.0299 51 H17 13.9820 -8.1383 -3.5608 H 1 noname 0.0299 52 H18 13.1579 -10.1434 -0.4566 H 1 noname 0.0299 53 H19 11.5879 -9.3473 -0.2116 H 1 noname 0.0299 54 H20 12.1138 -9.6083 -4.2418 H 1 noname 0.0428 55 H21 13.6699 -10.4104 -4.5288 H 1 noname 0.0428 56 H22 11.3398 -11.5864 -1.2706 H 1 noname 0.0428 57 H23 10.7518 -10.2954 -2.3367 H 1 noname 0.0428 58 H24 12.0798 -11.8344 -3.5057 H 1 noname 0.1222 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 35 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 36 1 17 10 15 2 18 10 37 1 19 11 16 1 20 11 15 1 21 12 17 2 22 13 38 1 23 13 39 1 24 14 18 1 25 14 17 1 26 15 40 1 27 16 19 1 28 16 41 1 29 17 42 1 30 18 20 1 31 18 21 2 32 19 22 2 33 19 23 1 34 20 24 2 35 20 43 1 36 21 25 1 37 21 44 1 38 22 26 1 39 23 27 2 40 23 45 1 41 24 25 1 42 25 28 1 43 26 29 2 44 26 46 1 45 27 29 1 46 27 47 1 47 28 30 1 48 28 31 1 49 28 48 1 50 29 49 1 51 30 32 1 52 30 50 1 53 30 51 1 54 31 33 1 55 31 52 1 56 31 53 1 57 32 34 1 58 32 54 1 59 32 55 1 60 33 34 1 61 33 56 1 62 33 57 1 63 34 58 1 @SUBSTRUCTURE 1 noname 1