@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3194 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 10.1887 -0.8679 -3.9101 O.2 1 noname -0.2574 2 C1 9.7457 -0.5069 -2.8271 C.2 1 noname 0.0943 3 O2 9.8186 0.7810 -2.4841 O.3 1 noname -0.2059 4 C2 9.1787 -1.4229 -1.9571 C.2 1 noname 0.0281 5 C3 10.4266 1.7270 -3.3690 C.3 1 noname 0.0729 6 C4 8.7996 -2.7088 -2.3980 C.2 1 noname 0.0192 7 C5 8.9686 -1.0938 -0.6021 C.2 1 noname 0.0192 8 C6 10.4066 3.1320 -2.7380 C.3 1 noname 0.0424 9 C7 8.2246 -3.6387 -1.5140 C.2 1 noname 0.0604 10 C8 8.3946 -2.0188 0.2879 C.2 1 noname 0.0604 11 N1 9.0756 3.5500 -2.4480 N.3 1 noname -0.0742 12 C9 11.2385 3.1121 -1.4370 C.3 1 noname -0.0097 13 O3 7.8956 -4.8606 -1.9930 O.3 1 noname -0.2755 14 C10 8.0086 -3.3027 -0.1580 C.2 1 noname 0.0529 15 O4 8.2136 -1.6467 1.5769 O.3 1 noname -0.2755 16 C11 8.1546 3.8530 -3.3939 C.2 1 noname 0.0093 17 C12 11.3195 4.4341 -0.7819 C.2 1 noname -0.0661 18 C13 7.4436 -4.2076 0.7279 C.2 1 noname 0.1031 19 O5 8.4765 3.7550 -4.6008 O.2 1 noname -0.2963 20 C14 6.8576 4.2871 -3.0359 C.2 1 noname -0.0244 21 C15 11.9664 5.5091 -1.4269 C.2 1 noname -0.0476 22 C16 10.7574 4.6381 0.4950 C.2 1 noname -0.0476 23 O6 8.0225 -4.4506 1.7779 O.2 1 noname -0.2873 24 C17 6.2495 -4.8636 0.4780 C.2 1 noname 0.0562 25 C18 5.7996 4.2381 -3.9728 C.2 1 noname -0.0079 26 C19 6.5845 4.7821 -1.7389 C.2 1 noname -0.0079 27 C20 12.0464 6.7681 -0.8069 C.2 1 noname -0.0312 28 C21 10.8374 5.8971 1.1160 C.2 1 noname -0.0312 29 C22 6.2755 -6.2615 0.2660 C.2 1 noname 0.0517 30 C23 5.0085 -4.1745 0.4060 C.2 1 noname 0.0411 31 C24 4.5086 4.6692 -3.6247 C.2 1 noname -0.0175 32 C25 5.2925 5.2121 -1.3908 C.2 1 noname -0.0175 33 C26 11.4833 6.9621 0.4660 C.2 1 noname -0.0019 34 O7 7.4404 -6.9484 0.3261 O.3 1 noname -0.2772 35 C27 5.0945 -6.9614 -0.0308 C.2 1 noname 0.0017 36 C28 4.9085 -2.8225 0.6421 C.2 1 noname 0.0947 37 C29 3.8325 -4.8915 0.1021 C.2 1 noname -0.0086 38 C30 4.2535 5.1572 -2.3337 C.2 1 noname 0.0141 39 O8 11.5683 8.1731 1.0591 O.3 1 noname -0.2861 40 C31 3.8735 -6.2774 -0.1158 C.2 1 noname -0.0188 41 O9 4.3335 -2.0835 -0.1418 O.2 1 noname -0.2580 42 O10 5.4075 -2.2935 1.7431 O.3 1 noname -0.2180 43 O11 3.0095 5.5692 -2.0047 O.3 1 noname -0.2838 44 H1 9.8886 1.7400 -4.3179 H 1 noname 0.0589 45 H2 11.4615 1.4370 -3.5590 H 1 noname 0.0589 46 H3 8.9416 -2.9748 -3.3730 H 1 noname 0.0658 47 H4 9.2366 -0.1718 -0.2540 H 1 noname 0.0658 48 H5 10.8635 3.8320 -3.4419 H 1 noname 0.0497 49 H6 8.8245 3.6500 -1.5180 H 1 noname 0.1317 50 H7 10.7945 2.3821 -0.7559 H 1 noname 0.0333 51 H8 12.2505 2.7771 -1.6699 H 1 noname 0.0333 52 H9 8.0975 -4.9986 -2.9409 H 1 noname 0.2182 53 H10 8.5335 -0.7477 1.7949 H 1 noname 0.2182 54 H11 12.3803 5.3771 -2.3498 H 1 noname 0.0626 55 H12 10.2884 3.8712 0.9760 H 1 noname 0.0626 56 H13 5.9635 3.8851 -4.9177 H 1 noname 0.0631 57 H14 7.3254 4.8381 -1.0388 H 1 noname 0.0631 58 H15 12.5143 7.5401 -1.2818 H 1 noname 0.0650 59 H16 10.4264 6.0342 2.0400 H 1 noname 0.0650 60 H17 3.7545 4.6272 -4.3127 H 1 noname 0.0650 61 H18 5.1124 5.5671 -0.4508 H 1 noname 0.0650 62 H19 7.3584 -7.9114 0.1621 H 1 noname 0.2182 63 H20 5.1224 -7.9693 -0.1918 H 1 noname 0.0650 64 H21 2.9355 -4.4064 0.0431 H 1 noname 0.0631 65 H22 11.1513 8.2252 1.9451 H 1 noname 0.2181 66 H23 3.0154 -6.7864 -0.3327 H 1 noname 0.0623 67 H24 5.2945 -1.3225 1.7991 H 1 noname 0.2216 68 H25 2.9145 5.8883 -1.0827 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 44 1 9 5 45 1 10 6 9 1 11 6 46 1 12 7 10 2 13 7 47 1 14 8 11 1 15 8 12 1 16 8 48 1 17 9 13 1 18 9 14 2 19 10 15 1 20 10 14 1 21 11 16 1 22 11 49 1 23 12 17 1 24 12 50 1 25 12 51 1 26 13 52 1 27 14 18 1 28 15 53 1 29 16 19 2 30 16 20 1 31 17 21 2 32 17 22 1 33 18 23 2 34 18 24 1 35 20 25 2 36 20 26 1 37 21 27 1 38 21 54 1 39 22 28 2 40 22 55 1 41 24 29 2 42 24 30 1 43 25 31 1 44 25 56 1 45 26 32 2 46 26 57 1 47 27 33 2 48 27 58 1 49 28 33 1 50 28 59 1 51 29 34 1 52 29 35 1 53 30 36 1 54 30 37 2 55 31 38 2 56 31 60 1 57 32 38 1 58 32 61 1 59 33 39 1 60 34 62 1 61 35 40 2 62 35 63 1 63 36 41 2 64 36 42 1 65 37 40 1 66 37 64 1 67 38 43 1 68 39 65 1 69 40 66 1 70 42 67 1 71 43 68 1 @SUBSTRUCTURE 1 noname 1