@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3240 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 5.6790 -5.9416 -2.2689 O.2 1 noname -0.2572 2 C1 6.3829 -5.3326 -1.4738 C.2 1 noname 0.0950 3 O2 6.0009 -5.2376 -0.1968 O.3 1 noname -0.2035 4 C2 7.5409 -4.7016 -1.8968 C.2 1 noname 0.0280 5 C3 4.8299 -5.9075 0.2801 C.3 1 noname 0.0834 6 C4 7.8368 -4.5586 -3.2697 C.2 1 noname 0.0192 7 C5 8.4558 -4.1755 -0.9588 C.2 1 noname 0.0192 8 C6 5.0409 -7.4114 0.5021 C.3 1 noname 0.0413 9 C7 4.4749 -5.4044 1.6801 C.3 1 noname -0.0245 10 C8 9.0058 -3.9035 -3.6967 C.2 1 noname 0.0603 11 C9 9.6278 -3.5195 -1.3747 C.2 1 noname 0.0603 12 N1 4.9628 -8.1394 -0.7157 N.3 1 noname -0.0742 13 C10 3.9318 -7.7904 1.4962 C.3 1 noname -0.0347 14 C11 3.6308 -6.5214 2.3061 C.3 1 noname -0.0492 15 O3 9.2468 -3.7965 -5.0256 O.3 1 noname -0.2755 16 C12 9.9107 -3.3785 -2.7497 C.2 1 noname 0.0530 17 O4 10.4717 -3.0305 -0.4367 O.3 1 noname -0.2755 18 C13 5.1488 -9.4773 -0.8006 C.2 1 noname 0.0093 19 C14 11.0757 -2.7005 -3.1656 C.2 1 noname 0.1008 20 O5 5.3937 -10.1152 0.2503 O.2 1 noname -0.2963 21 C15 5.0667 -10.1502 -2.0426 C.2 1 noname -0.0244 22 O6 10.8366 -1.5805 -3.6695 O.2 1 noname -0.2877 23 C16 12.4106 -3.2324 -3.1436 C.2 1 noname 0.0500 24 C17 5.1417 -9.4442 -3.2655 C.2 1 noname -0.0079 25 C18 4.9087 -11.5551 -2.0875 C.2 1 noname -0.0079 26 C19 12.5975 -4.6423 -3.0305 C.2 1 noname 0.0487 27 C20 13.5825 -2.4174 -3.3085 C.2 1 noname 0.0304 28 C21 5.0587 -10.1212 -4.4945 C.2 1 noname -0.0175 29 C22 4.8257 -12.2331 -3.3154 C.2 1 noname -0.0175 30 O7 11.5805 -5.5143 -2.8295 O.3 1 noname -0.2775 31 C23 13.8614 -5.2303 -3.1855 C.2 1 noname 0.0013 32 C24 13.6385 -0.9953 -3.1905 C.2 1 noname 0.1379 33 C25 14.8345 -3.0473 -3.5145 C.2 1 noname -0.0152 34 C26 4.8996 -11.5161 -4.5204 C.2 1 noname 0.0141 35 C27 14.9764 -4.4373 -3.4564 C.2 1 noname -0.0217 36 N2 12.6935 -0.1603 -2.7334 N.2 1 noname -0.1008 37 N3 14.7144 -0.2343 -3.4554 N.2 1 noname -0.2319 38 O8 4.8186 -12.1600 -5.7053 O.3 1 noname -0.2838 39 N4 13.1704 1.0396 -2.7464 N.2 1 noname -0.1729 40 N5 14.3834 0.9816 -3.1834 N.3 1 noname 0.0560 41 C28 15.2413 2.0937 -3.3393 C.3 1 noname 0.0104 42 H1 3.9799 -5.7345 -0.3837 H 1 noname 0.0626 43 H2 7.1938 -4.9305 -3.9707 H 1 noname 0.0658 44 H3 8.2698 -4.2655 0.0412 H 1 noname 0.0658 45 H4 6.0158 -7.5644 0.9712 H 1 noname 0.0496 46 H5 5.3868 -5.2654 2.2621 H 1 noname 0.0294 47 H6 3.9178 -4.4674 1.6311 H 1 noname 0.0294 48 H7 4.7868 -7.6433 -1.5306 H 1 noname 0.1317 49 H8 3.0328 -8.0943 0.9572 H 1 noname 0.0283 50 H9 4.2618 -8.5993 2.1492 H 1 noname 0.0283 51 H10 3.9028 -6.6573 3.3541 H 1 noname 0.0268 52 H11 2.5708 -6.2773 2.2282 H 1 noname 0.0268 53 H12 8.5587 -4.1905 -5.6015 H 1 noname 0.2182 54 H13 10.1847 -3.1734 0.4893 H 1 noname 0.2182 55 H14 5.2616 -8.4301 -3.2725 H 1 noname 0.0631 56 H15 4.8506 -12.0951 -1.2225 H 1 noname 0.0631 57 H16 5.1146 -9.5981 -5.3684 H 1 noname 0.0650 58 H17 4.7107 -13.2470 -3.3294 H 1 noname 0.0650 59 H18 11.8445 -6.4572 -2.7914 H 1 noname 0.2182 60 H19 13.9664 -6.2443 -3.1224 H 1 noname 0.0650 61 H20 15.6804 -2.4943 -3.6674 H 1 noname 0.0630 62 H21 15.8933 -4.8662 -3.5874 H 1 noname 0.0623 63 H22 4.7115 -13.1320 -5.6363 H 1 noname 0.2181 64 H23 14.7293 3.0087 -3.0383 H 1 noname 0.0472 65 H24 16.1273 1.9577 -2.7203 H 1 noname 0.0472 66 H25 15.5392 2.1767 -4.3843 H 1 noname 0.0472 @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 9 1 9 5 42 1 10 6 10 1 11 6 43 1 12 7 11 2 13 7 44 1 14 8 12 1 15 8 13 1 16 8 45 1 17 9 14 1 18 9 46 1 19 9 47 1 20 10 15 1 21 10 16 2 22 11 17 1 23 11 16 1 24 12 18 1 25 12 48 1 26 13 14 1 27 13 49 1 28 13 50 1 29 14 51 1 30 14 52 1 31 15 53 1 32 16 19 1 33 17 54 1 34 18 20 2 35 18 21 1 36 19 22 2 37 19 23 1 38 21 24 2 39 21 25 1 40 23 26 2 41 23 27 1 42 24 28 1 43 24 55 1 44 25 29 2 45 25 56 1 46 26 30 1 47 26 31 1 48 27 32 1 49 27 33 2 50 28 34 2 51 28 57 1 52 29 34 1 53 29 58 1 54 30 59 1 55 31 35 2 56 31 60 1 57 32 36 1 58 32 37 2 59 33 35 1 60 33 61 1 61 34 38 1 62 35 62 1 63 36 39 2 64 37 40 1 65 38 63 1 66 39 40 1 67 40 41 1 68 41 64 1 69 41 65 1 70 41 66 1 @SUBSTRUCTURE 1 noname 1