@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442822 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 6.4494 -11.6831 -2.4703 O.2 1 noname -0.2583 2 C1 7.2804 -11.2121 -1.7043 C.2 1 noname 0.0879 3 O2 7.2533 -11.5590 -0.4162 O.3 1 noname -0.2076 4 C2 8.2633 -10.3491 -2.1612 C.2 1 noname 0.0015 5 C3 6.3493 -12.5610 0.0517 C.3 1 noname 0.0567 6 C4 9.1173 -9.6910 -1.2482 C.2 1 noname 0.0087 7 C5 8.4483 -10.1130 -3.5402 C.2 1 noname -0.0038 8 C6 6.5853 -12.7870 1.5497 C.3 1 noname -0.0289 9 C7 10.1522 -8.8330 -1.6822 C.2 1 noname -0.0212 10 C8 9.4602 -9.2510 -3.9921 C.2 1 noname -0.0380 11 C9 8.0302 -13.2409 1.8108 C.3 1 noname -0.0513 12 C10 10.9981 -8.1820 -0.7421 C.2 1 noname -0.0156 13 C11 10.3061 -8.6150 -3.0691 C.2 1 noname -0.0207 14 C12 8.2682 -13.4498 3.3138 C.3 1 noname -0.0561 15 C13 11.6951 -8.8770 0.2838 C.2 1 noname -0.0129 16 C14 11.1201 -6.7740 -0.8141 C.2 1 noname 0.0035 17 C15 9.7181 -13.8748 3.5738 C.3 1 noname -0.0654 18 C16 12.4540 -8.1469 1.2198 C.2 1 noname -0.0322 19 C17 11.7080 -10.3509 0.4228 C.3 1 noname 0.0185 20 C18 11.8951 -6.0420 0.1129 C.2 1 noname -0.0051 21 C19 12.5530 -6.7509 1.1379 C.2 1 noname -0.0090 22 N1 10.8610 -10.7579 1.5468 N.3 1 noname -0.3264 23 C20 11.9950 -4.6339 0.0199 C.2 1 noname 0.0853 24 O3 11.0590 -3.9999 -0.5209 O.2 1 noname -0.2775 25 N2 13.1039 -4.0059 0.5059 N.3 1 noname -0.1369 26 C21 13.4159 -2.6768 0.5300 C.2 1 noname -0.0021 27 C22 14.6598 -2.3558 1.1070 C.2 1 noname -0.0020 28 C23 12.6089 -1.6258 0.0360 C.2 1 noname -0.0020 29 C24 15.0698 -1.0158 1.1831 C.2 1 noname 0.0044 30 C25 13.0618 -0.3008 0.1331 C.2 1 noname 0.0044 31 N3 14.2657 -0.0388 0.6981 N.2 1 noname -0.2556 32 H1 5.3203 -12.2330 -0.1062 H 1 noname 0.0573 33 H2 6.5173 -13.4949 -0.4871 H 1 noname 0.0573 34 H3 8.9862 -9.8440 -0.2462 H 1 noname 0.0637 35 H4 7.8462 -10.5720 -4.2251 H 1 noname 0.0631 36 H5 6.3962 -11.8549 2.0848 H 1 noname 0.0290 37 H6 5.8942 -13.5509 1.9088 H 1 noname 0.0290 38 H7 9.5832 -9.0889 -4.9921 H 1 noname 0.0623 39 H8 8.2152 -14.1769 1.2818 H 1 noname 0.0267 40 H9 8.7192 -12.4799 1.4418 H 1 noname 0.0267 41 H10 11.0391 -7.9959 -3.4171 H 1 noname 0.0629 42 H11 8.0692 -12.5188 3.8458 H 1 noname 0.0264 43 H12 7.5962 -14.2248 3.6838 H 1 noname 0.0264 44 H13 10.6231 -6.2649 -1.5491 H 1 noname 0.0637 45 H14 9.8651 -14.0267 4.6428 H 1 noname 0.0230 46 H15 9.9311 -14.8047 3.0459 H 1 noname 0.0230 47 H16 10.3991 -13.0967 3.2259 H 1 noname 0.0230 48 H17 12.9500 -8.6369 1.9649 H 1 noname 0.0626 49 H18 11.3580 -10.8489 -0.4800 H 1 noname 0.0476 50 H19 12.7279 -10.6939 0.6059 H 1 noname 0.0476 51 H20 13.1119 -6.2558 1.8359 H 1 noname 0.0630 52 H21 11.2669 -10.3468 2.3899 H 1 noname 0.1187 53 H22 10.9529 -11.7718 1.6359 H 1 noname 0.1187 54 H23 13.7729 -4.5928 0.8900 H 1 noname 0.1374 55 H24 15.2668 -3.0898 1.4720 H 1 noname 0.0655 56 H25 11.7018 -1.8038 -0.3888 H 1 noname 0.0655 57 H26 15.9697 -0.7768 1.6001 H 1 noname 0.0839 58 H27 12.4868 0.4641 -0.2198 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 32 1 9 5 33 1 10 6 9 1 11 6 34 1 12 7 10 2 13 7 35 1 14 8 11 1 15 8 36 1 16 8 37 1 17 9 12 1 18 9 13 2 19 10 13 1 20 10 38 1 21 11 14 1 22 11 39 1 23 11 40 1 24 12 15 2 25 12 16 1 26 13 41 1 27 14 17 1 28 14 42 1 29 14 43 1 30 15 18 1 31 15 19 1 32 16 20 2 33 16 44 1 34 17 45 1 35 17 46 1 36 17 47 1 37 18 21 2 38 18 48 1 39 19 22 1 40 19 49 1 41 19 50 1 42 20 23 1 43 20 21 1 44 21 51 1 45 22 52 1 46 22 53 1 47 23 24 2 48 23 25 1 49 25 26 1 50 25 54 1 51 26 27 2 52 26 28 1 53 27 29 1 54 27 55 1 55 28 30 2 56 28 56 1 57 29 31 2 58 29 57 1 59 30 31 1 60 30 58 1 @SUBSTRUCTURE 1 noname 1