@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3252 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 4.8178 -3.3269 0.9622 O.2 1 noname -0.2553 2 C1 5.6967 -4.0488 0.5083 C.2 1 noname 0.1002 3 O2 6.8426 -3.5108 0.0843 O.3 1 noname -0.2078 4 C2 5.4917 -5.4117 0.4113 C.2 1 noname 0.0376 5 C3 7.0926 -2.1168 0.2654 C.3 1 noname 0.0457 6 C4 6.5646 -6.3236 0.5623 C.2 1 noname 0.0743 7 C5 4.1937 -5.9156 0.1694 C.2 1 noname -0.0101 8 O3 7.8235 -5.8366 0.7944 O.3 1 noname -0.1695 9 C6 6.3306 -7.7125 0.4474 C.2 1 noname 0.0480 10 C7 3.9657 -7.2965 0.0674 C.2 1 noname -0.0416 11 C8 8.6164 -6.2305 1.8394 C.2 1 noname 0.0715 12 O4 7.3495 -8.5965 0.5624 O.3 1 noname -0.2736 13 C9 5.0336 -8.1945 0.2054 C.2 1 noname 0.0001 14 C10 9.9883 -6.4095 1.5814 C.2 1 noname 0.0574 15 C11 8.1344 -6.4255 3.1524 C.2 1 noname 0.0574 16 O5 10.4743 -6.2064 0.3355 O.3 1 noname -0.2718 17 C12 10.8593 -6.8094 2.6085 C.2 1 noname 0.0196 18 O6 6.8314 -6.2224 3.4524 O.3 1 noname -0.2718 19 C13 9.0113 -6.8254 4.1754 C.2 1 noname 0.0196 20 C14 10.3853 -7.0304 3.9205 C.2 1 noname 0.0065 21 C15 11.2372 -7.4383 4.9345 C.2 1 noname 0.0902 22 O7 12.4151 -7.6803 4.7025 O.2 1 noname -0.2577 23 O8 10.7731 -7.5893 6.1785 O.3 1 noname -0.2038 24 C16 11.6081 -8.1142 7.2145 C.3 1 noname 0.0834 25 C17 10.8921 -7.9932 8.5755 C.3 1 noname 0.0413 26 C18 11.8850 -9.6151 7.0086 C.3 1 noname -0.0245 27 N1 11.3280 -6.8832 9.3495 N.3 1 noname -0.0742 28 C19 11.2130 -9.3031 9.3005 C.3 1 noname -0.0347 29 C20 11.2110 -10.3380 8.1776 C.3 1 noname -0.0492 30 C21 11.1120 -5.5932 8.9976 C.2 1 noname 0.0093 31 O9 10.4880 -5.3592 7.9367 O.2 1 noname -0.2963 32 C22 11.5829 -4.5262 9.7996 C.2 1 noname -0.0244 33 C23 11.6479 -3.2132 9.2797 C.2 1 noname -0.0079 34 C24 12.0019 -4.7401 11.1336 C.2 1 noname -0.0079 35 C25 12.1178 -2.1471 10.0667 C.2 1 noname -0.0175 36 C26 12.4718 -3.6761 11.9216 C.2 1 noname -0.0175 37 C27 12.5297 -2.3771 11.3886 C.2 1 noname 0.0141 38 O10 12.9807 -1.3491 12.1407 O.3 1 noname -0.2838 39 H1 8.0805 -1.8787 -0.1265 H 1 noname 0.0536 40 H2 6.3435 -1.5308 -0.2675 H 1 noname 0.0536 41 H3 7.0615 -1.8687 1.3274 H 1 noname 0.0536 42 H4 3.4067 -5.2736 0.0634 H 1 noname 0.0632 43 H5 3.0237 -7.6474 -0.1095 H 1 noname 0.0623 44 H6 7.0925 -9.5344 0.4495 H 1 noname 0.2183 45 H7 4.8665 -9.1984 0.1245 H 1 noname 0.0651 46 H8 11.4372 -6.3594 0.2406 H 1 noname 0.2183 47 H9 11.8492 -6.9414 2.3945 H 1 noname 0.0659 48 H10 6.5974 -6.3744 4.3924 H 1 noname 0.2183 49 H11 8.6403 -6.9684 5.1164 H 1 noname 0.0659 50 H12 12.5550 -7.5722 7.2485 H 1 noname 0.0626 51 H13 9.8130 -7.9411 8.4186 H 1 noname 0.0496 52 H14 11.4830 -9.9711 6.0596 H 1 noname 0.0294 53 H15 12.9609 -9.7910 7.0406 H 1 noname 0.0294 54 H16 11.7999 -7.0611 10.1766 H 1 noname 0.1317 55 H17 12.2059 -9.2550 9.7526 H 1 noname 0.0283 56 H18 10.4620 -9.5350 10.0566 H 1 noname 0.0283 57 H19 11.7600 -11.2359 8.4626 H 1 noname 0.0268 58 H20 10.1840 -10.5910 7.9126 H 1 noname 0.0268 59 H21 11.3548 -3.0241 8.3187 H 1 noname 0.0631 60 H22 11.9658 -5.6740 11.5456 H 1 noname 0.0631 61 H23 12.1608 -1.2061 9.6757 H 1 noname 0.0650 62 H24 12.7697 -3.8481 12.8816 H 1 noname 0.0650 63 H25 13.2566 -1.5960 13.0477 H 1 noname 0.2181 @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 39 1 8 5 40 1 9 5 41 1 10 6 8 1 11 6 9 1 12 7 10 2 13 7 42 1 14 8 11 1 15 9 12 1 16 9 13 2 17 10 13 1 18 10 43 1 19 11 14 2 20 11 15 1 21 12 44 1 22 13 45 1 23 14 16 1 24 14 17 1 25 15 18 1 26 15 19 2 27 16 46 1 28 17 20 2 29 17 47 1 30 18 48 1 31 19 20 1 32 19 49 1 33 20 21 1 34 21 22 2 35 21 23 1 36 23 24 1 37 24 25 1 38 24 26 1 39 24 50 1 40 25 27 1 41 25 28 1 42 25 51 1 43 26 29 1 44 26 52 1 45 26 53 1 46 27 30 1 47 27 54 1 48 28 29 1 49 28 55 1 50 28 56 1 51 29 57 1 52 29 58 1 53 30 31 2 54 30 32 1 55 32 33 2 56 32 34 1 57 33 35 1 58 33 59 1 59 34 36 2 60 34 60 1 61 35 37 2 62 35 61 1 63 36 37 1 64 36 62 1 65 37 38 1 66 38 63 1 @SUBSTRUCTURE 1 noname 1