@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3209 71 74 1 SMALL USER_CHARGES @ATOM 1 O1 6.8583 -3.4696 2.1342 O.2 1 noname -0.2573 2 C1 5.7293 -3.8396 2.4302 C.2 1 noname 0.0948 3 O2 5.3122 -5.0536 2.0573 O.3 1 noname -0.2035 4 C2 4.8762 -3.0035 3.1273 C.2 1 noname 0.0282 5 C3 6.1712 -5.9416 1.3323 C.3 1 noname 0.0846 6 C4 5.1072 -1.6114 3.1863 C.2 1 noname 0.0185 7 C5 3.7481 -3.5245 3.7954 C.2 1 noname 0.0185 8 C6 5.5612 -7.3615 1.3943 C.3 1 noname 0.0537 9 C7 6.4281 -5.4575 -0.1126 C.3 1 noname -0.0233 10 C8 4.2381 -0.7634 3.8934 C.2 1 noname 0.0593 11 C9 2.8771 -2.6824 4.5084 C.2 1 noname 0.0593 12 N1 6.5581 -8.3695 1.2474 N.3 1 noname -0.0733 13 C10 4.4821 -7.6185 0.3253 C.3 1 noname 0.0136 14 C11 5.2231 -4.7404 -0.7526 C.3 1 noname -0.0381 15 O3 4.4950 0.5656 3.9204 O.3 1 noname -0.2760 16 C12 3.1160 -1.2933 4.5634 C.2 1 noname 0.0510 17 O4 1.8020 -3.2224 5.1265 O.3 1 noname -0.2760 18 C13 7.4861 -8.6624 2.1934 C.2 1 noname 0.0096 19 N2 3.6090 -6.4554 0.1044 N.3 1 noname -0.3150 20 C14 4.0310 -5.6584 -1.0575 C.3 1 noname -0.0046 21 C15 2.2630 -0.4632 5.2565 C.2 1 noname 0.1226 22 O5 7.4700 -8.0064 3.2605 O.2 1 noname -0.2963 23 C16 8.4461 -9.6854 1.9955 C.2 1 noname -0.0244 24 O6 2.0889 -0.6512 6.4526 O.2 1 noname -0.2900 25 C17 1.4909 0.5697 4.5905 C.3 1 noname 0.0346 26 C18 8.4140 -10.5124 0.8485 C.2 1 noname -0.0079 27 C19 9.4671 -9.9064 2.9486 C.2 1 noname -0.0079 28 C20 -0.0241 0.2478 4.6145 C.3 1 noname 0.0549 29 C21 1.7478 1.9298 5.2726 C.3 1 noname -0.0423 30 C22 9.3730 -11.5234 0.6595 C.2 1 noname -0.0175 31 C23 10.4261 -10.9174 2.7626 C.2 1 noname -0.0175 32 C24 -0.3091 -1.0071 3.9636 C.2 1 noname 0.1368 33 C25 -0.8112 1.3729 3.9126 C.3 1 noname -0.0403 34 C26 0.9578 3.0439 4.5706 C.3 1 noname -0.0525 35 C27 10.3800 -11.7273 1.6166 C.2 1 noname 0.0141 36 O7 -0.9022 -1.8941 4.5546 O.2 1 noname -0.2546 37 O8 0.0807 -1.2211 2.7216 O.3 1 noname -0.2178 38 C28 -0.5432 2.7259 4.5876 C.3 1 noname -0.0525 39 O9 11.2980 -12.7003 1.4267 O.3 1 noname -0.2838 40 H1 7.1332 -5.9685 1.8483 H 1 noname 0.0627 41 H2 5.9152 -1.2094 2.7074 H 1 noname 0.0658 42 H3 3.5551 -4.5265 3.7674 H 1 noname 0.0658 43 H4 5.0861 -7.4835 2.3714 H 1 noname 0.0510 44 H5 7.2541 -4.7455 -0.0845 H 1 noname 0.0294 45 H6 6.7301 -6.2985 -0.7376 H 1 noname 0.0294 46 H7 6.5551 -8.8945 0.4344 H 1 noname 0.1318 47 H8 4.9511 -7.9274 -0.6105 H 1 noname 0.0445 48 H9 3.8590 -8.4434 0.6724 H 1 noname 0.0445 49 H10 5.5521 -4.2944 -1.6915 H 1 noname 0.0280 50 H11 4.8880 -3.9344 -0.1005 H 1 noname 0.0280 51 H12 5.2980 0.8367 3.4285 H 1 noname 0.2182 52 H13 1.7219 -4.1953 5.0405 H 1 noname 0.2182 53 H14 3.6669 -5.8573 0.9324 H 1 noname 0.1222 54 H15 3.1929 -5.0273 -1.3545 H 1 noname 0.0427 55 H16 4.2749 -6.3094 -1.8985 H 1 noname 0.0427 56 H17 1.8039 0.6598 3.5475 H 1 noname 0.0394 57 H18 7.6930 -10.3894 0.1375 H 1 noname 0.0631 58 H19 9.5210 -9.3284 3.7896 H 1 noname 0.0631 59 H20 -0.3582 0.1928 5.6526 H 1 noname 0.0416 60 H21 1.4448 1.8819 6.3197 H 1 noname 0.0274 61 H22 2.8118 2.1669 5.2236 H 1 noname 0.0274 62 H23 9.3369 -12.1104 -0.1743 H 1 noname 0.0650 63 H24 11.1540 -11.0603 3.4617 H 1 noname 0.0650 64 H25 -1.8803 1.1589 3.9656 H 1 noname 0.0275 65 H26 -0.5132 1.4329 2.8646 H 1 noname 0.0275 66 H27 1.1327 3.9890 5.0867 H 1 noname 0.0267 67 H28 1.2987 3.1360 3.5387 H 1 noname 0.0267 68 H29 -0.1422 -2.1160 2.3926 H 1 noname 0.2213 69 H30 -0.8973 2.6940 5.6197 H 1 noname 0.0267 70 H31 -1.0823 3.5090 4.0527 H 1 noname 0.0267 71 H32 11.9690 -12.7733 2.1367 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 1 46 25 29 1 47 25 56 1 48 26 30 1 49 26 57 1 50 27 31 2 51 27 58 1 52 28 32 1 53 28 33 1 54 28 59 1 55 29 34 1 56 29 60 1 57 29 61 1 58 30 35 2 59 30 62 1 60 31 35 1 61 31 63 1 62 32 36 2 63 32 37 1 64 33 38 1 65 33 64 1 66 33 65 1 67 34 38 1 68 34 66 1 69 34 67 1 70 35 39 1 71 37 68 1 72 38 69 1 73 38 70 1 74 39 71 1 @SUBSTRUCTURE 1 noname 1