@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3231 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 6.8667 -6.8667 3.6053 O.2 1 noname -0.2572 2 C1 5.8857 -6.1386 3.5314 C.2 1 noname 0.0951 3 O2 5.6986 -5.4106 2.4264 O.3 1 noname -0.2035 4 C2 4.9736 -6.0696 4.5714 C.2 1 noname 0.0284 5 C3 6.4415 -5.6716 1.2294 C.3 1 noname 0.0846 6 C4 5.0745 -6.9266 5.6894 C.2 1 noname 0.0193 7 C5 3.9086 -5.1446 4.5344 C.2 1 noname 0.0193 8 C6 6.0175 -7.0185 0.6035 C.3 1 noname 0.0537 9 C7 6.2825 -4.4745 0.2695 C.3 1 noname -0.0233 10 C8 4.1375 -6.8685 6.7355 C.2 1 noname 0.0607 11 C9 2.9675 -5.0805 5.5775 C.2 1 noname 0.0607 12 N1 6.9624 -7.3755 -0.4024 N.3 1 noname -0.0733 13 C10 4.5735 -6.9794 0.0585 C.3 1 noname 0.0136 14 C11 4.8145 -4.0645 0.0455 C.3 1 noname -0.0381 15 O3 4.2825 -7.7114 7.7846 O.3 1 noname -0.2755 16 C12 3.0694 -5.9475 6.6865 C.2 1 noname 0.0531 17 O4 1.9575 -4.1845 5.4875 O.3 1 noname -0.2755 18 C13 7.0164 -8.5954 -0.9903 C.2 1 noname 0.0096 19 N2 4.5195 -6.2494 -1.2163 N.3 1 noname -0.3150 20 C14 4.1184 -4.8414 -1.0853 C.3 1 noname -0.0046 21 C15 2.1334 -5.8875 7.7046 C.2 1 noname 0.1007 22 O5 6.1943 -9.4703 -0.6313 O.2 1 noname -0.2963 23 C16 7.9923 -8.8923 -1.9713 C.2 1 noname -0.0244 24 O6 1.9664 -4.8254 8.2876 O.2 1 noname -0.2865 25 C17 1.3574 -6.9704 8.0726 C.2 1 noname 0.0325 26 C18 8.7293 -7.8653 -2.6052 C.2 1 noname -0.0079 27 C19 8.2523 -10.2313 -2.3443 C.2 1 noname -0.0079 28 C20 0.4864 -7.5903 7.1467 C.2 1 noname 0.0443 29 C21 1.4214 -7.4703 9.3937 C.2 1 noname 0.0433 30 C22 9.6982 -8.1683 -3.5772 C.2 1 noname -0.0175 31 C23 9.2202 -10.5353 -3.3162 C.2 1 noname -0.0175 32 O7 0.3833 -7.1393 5.8678 O.3 1 noname -0.2683 33 C24 -0.2906 -8.6963 7.5337 C.2 1 noname -0.0324 34 O8 2.2463 -6.9063 10.3067 O.3 1 noname -0.2770 35 C25 0.6373 -8.5723 9.7767 C.2 1 noname -0.0332 36 C26 9.9442 -9.5032 -3.9331 C.2 1 noname 0.0141 37 C27 -0.5756 -6.1162 5.5978 C.3 1 noname 0.0423 38 C28 -0.2176 -9.1862 8.8478 C.2 1 noname -0.0270 39 O9 10.8771 -9.7891 -4.8691 O.3 1 noname -0.2838 40 H1 7.5015 -5.7355 1.4875 H 1 noname 0.0627 41 H2 5.8365 -7.6045 5.7435 H 1 noname 0.0658 42 H3 3.8085 -4.5115 3.7395 H 1 noname 0.0658 43 H4 6.0575 -7.7754 1.3885 H 1 noname 0.0510 44 H5 6.7985 -3.6255 0.7195 H 1 noname 0.0294 45 H6 6.7585 -4.6935 -0.6873 H 1 noname 0.0294 46 H7 7.6284 -6.7184 -0.6523 H 1 noname 0.1318 47 H8 4.2485 -8.0014 -0.1293 H 1 noname 0.0445 48 H9 3.8995 -6.5424 0.7966 H 1 noname 0.0445 49 H10 4.7874 -3.0054 -0.2133 H 1 noname 0.0280 50 H11 4.2494 -4.1954 0.9686 H 1 noname 0.0280 51 H12 5.0554 -8.3114 7.7256 H 1 noname 0.2182 52 H13 1.9754 -3.6234 4.6856 H 1 noname 0.2182 53 H14 5.4634 -6.2674 -1.6053 H 1 noname 0.1222 54 H15 3.0404 -4.7964 -0.9223 H 1 noname 0.0427 55 H16 4.3404 -4.3474 -2.0313 H 1 noname 0.0427 56 H17 8.5652 -6.8863 -2.3672 H 1 noname 0.0631 57 H18 7.7372 -10.9972 -1.9052 H 1 noname 0.0631 58 H19 10.2221 -7.4162 -4.0251 H 1 noname 0.0650 59 H20 9.3952 -11.5082 -3.5712 H 1 noname 0.0650 60 H21 -0.9126 -9.1422 6.8598 H 1 noname 0.0650 61 H22 2.2233 -7.3242 11.1927 H 1 noname 0.2182 62 H23 0.6893 -8.9292 10.7307 H 1 noname 0.0650 63 H24 -0.5107 -5.8422 4.5448 H 1 noname 0.0535 64 H25 -1.5836 -6.4772 5.8088 H 1 noname 0.0535 65 H26 -0.3727 -5.2322 6.2048 H 1 noname 0.0535 66 H27 -0.7837 -9.9872 9.1268 H 1 noname 0.0624 67 H28 10.9860 -10.7441 -5.0580 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 8 1 8 5 9 1 9 5 40 1 10 6 10 1 11 6 41 1 12 7 11 2 13 7 42 1 14 8 12 1 15 8 13 1 16 8 43 1 17 9 14 1 18 9 44 1 19 9 45 1 20 10 15 1 21 10 16 2 22 11 17 1 23 11 16 1 24 12 18 1 25 12 46 1 26 13 19 1 27 13 47 1 28 13 48 1 29 14 20 1 30 14 49 1 31 14 50 1 32 15 51 1 33 16 21 1 34 17 52 1 35 18 22 2 36 18 23 1 37 19 20 1 38 19 53 1 39 20 54 1 40 20 55 1 41 21 24 2 42 21 25 1 43 23 26 2 44 23 27 1 45 25 28 2 46 25 29 1 47 26 30 1 48 26 56 1 49 27 31 2 50 27 57 1 51 28 32 1 52 28 33 1 53 29 34 1 54 29 35 2 55 30 36 2 56 30 58 1 57 31 36 1 58 31 59 1 59 32 37 1 60 33 38 2 61 33 60 1 62 34 61 1 63 35 38 1 64 35 62 1 65 36 39 1 66 37 63 1 67 37 64 1 68 37 65 1 69 38 66 1 70 39 67 1 @SUBSTRUCTURE 1 noname 1