@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3202 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 11.6687 -2.0111 -4.9892 O.2 1 noname -0.2572 2 C1 11.7216 -1.6560 -3.8193 C.2 1 noname 0.0953 3 O2 11.9696 -0.3781 -3.5262 O.3 1 noname -0.2027 4 C2 11.4456 -2.5410 -2.7933 C.2 1 noname 0.0281 5 C3 11.8785 0.6358 -4.5271 C.3 1 noname 0.0943 6 C4 11.8245 -2.2369 -1.4703 C.2 1 noname 0.0193 7 C5 10.7465 -3.7439 -3.0282 C.2 1 noname 0.0193 8 C6 11.9065 2.0318 -3.8921 C.3 1 noname 0.0911 9 C7 13.0824 0.6389 -5.4751 C.3 1 noname -0.0234 10 C8 11.4845 -3.0858 -0.4053 C.2 1 noname 0.0604 11 C9 10.4105 -4.6037 -1.9672 C.2 1 noname 0.0604 12 O3 10.6375 2.4228 -3.3511 O.3 1 noname -0.2730 13 C10 12.2854 2.9298 -5.0731 C.3 1 noname -0.0235 14 C11 13.2584 2.0978 -5.9200 C.3 1 noname -0.0481 15 O4 11.8474 -2.7098 0.8425 O.3 1 noname -0.2755 16 C12 10.7595 -4.2777 -0.6363 C.2 1 noname 0.0530 17 O5 9.7385 -5.7437 -2.2532 O.3 1 noname -0.2755 18 C13 10.0855 1.8109 -2.2602 C.2 1 noname -0.0125 19 C14 10.3945 -5.0856 0.4316 C.2 1 noname 0.1031 20 C15 10.8494 1.2289 -1.2272 C.2 1 noname -0.0202 21 C16 8.6815 1.7759 -2.1741 C.2 1 noname -0.0202 22 O6 11.2154 -5.3126 1.3106 O.2 1 noname -0.2873 23 C17 9.1175 -5.5956 0.6017 C.2 1 noname 0.0562 24 C18 10.2194 0.5920 -0.1452 C.2 1 noname -0.0219 25 C19 8.0475 1.1450 -1.0891 C.2 1 noname -0.0219 26 C20 8.9525 -7.0004 0.6107 C.2 1 noname 0.0517 27 C21 7.9755 -4.7606 0.7497 C.2 1 noname 0.0411 28 C22 8.8164 0.5461 -0.0772 C.2 1 noname -0.0131 29 O7 10.0164 -7.8243 0.4658 O.3 1 noname -0.2772 30 C23 7.6755 -7.5694 0.7517 C.2 1 noname 0.0017 31 C24 8.0544 -3.3826 0.7708 C.2 1 noname 0.0947 32 C25 6.7005 -5.3495 0.8837 C.2 1 noname -0.0086 33 O8 8.2054 -0.0778 0.9537 O.3 1 noname -0.2880 34 C26 6.5495 -6.7444 0.8858 C.2 1 noname -0.0188 35 O9 8.8883 -2.8016 1.4477 O.2 1 noname -0.2580 36 O10 7.1995 -2.6506 0.0789 O.3 1 noname -0.2180 37 H1 10.9555 0.5279 -5.1011 H 1 noname 0.0637 38 H2 12.3394 -1.3790 -1.2703 H 1 noname 0.0658 39 H3 10.4655 -3.9918 -3.9782 H 1 noname 0.0658 40 H4 12.6974 2.0908 -3.1432 H 1 noname 0.0636 41 H5 12.9024 -0.0150 -6.3290 H 1 noname 0.0294 42 H6 13.9733 0.3109 -4.9381 H 1 noname 0.0294 43 H7 12.7503 3.8538 -4.7290 H 1 noname 0.0294 44 H8 11.3944 3.1578 -5.6600 H 1 noname 0.0294 45 H9 14.2853 2.4179 -5.7349 H 1 noname 0.0268 46 H10 13.0233 2.2078 -6.9789 H 1 noname 0.0268 47 H11 11.5834 -3.3367 1.5505 H 1 noname 0.2182 48 H12 9.5435 -5.8786 -3.2041 H 1 noname 0.2182 49 H13 11.8683 1.2530 -1.2651 H 1 noname 0.0651 50 H14 8.1175 2.2019 -2.9100 H 1 noname 0.0651 51 H15 10.7813 0.1601 0.5887 H 1 noname 0.0650 52 H16 7.0285 1.1161 -1.0411 H 1 noname 0.0650 53 H17 9.8013 -8.7793 0.4818 H 1 noname 0.2182 54 H18 7.5644 -8.5833 0.7528 H 1 noname 0.0650 55 H19 5.8715 -4.7625 0.9878 H 1 noname 0.0631 56 H20 8.8154 -0.5347 1.5748 H 1 noname 0.2181 57 H21 5.6225 -7.1583 0.9848 H 1 noname 0.0623 58 H22 7.3374 -1.6846 0.1739 H 1 noname 0.2216 @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 37 1 10 6 10 1 11 6 38 1 12 7 11 2 13 7 39 1 14 8 12 1 15 8 13 1 16 8 40 1 17 9 14 1 18 9 41 1 19 9 42 1 20 10 15 1 21 10 16 2 22 11 17 1 23 11 16 1 24 12 18 1 25 13 14 1 26 13 43 1 27 13 44 1 28 14 45 1 29 14 46 1 30 15 47 1 31 16 19 1 32 17 48 1 33 18 20 2 34 18 21 1 35 19 22 2 36 19 23 1 37 20 24 1 38 20 49 1 39 21 25 2 40 21 50 1 41 23 26 2 42 23 27 1 43 24 28 2 44 24 51 1 45 25 28 1 46 25 52 1 47 26 29 1 48 26 30 1 49 27 31 1 50 27 32 2 51 28 33 1 52 29 53 1 53 30 34 2 54 30 54 1 55 31 35 2 56 31 36 1 57 32 34 1 58 32 55 1 59 33 56 1 60 34 57 1 61 36 58 1 @SUBSTRUCTURE 1 noname 1