@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446566 69 71 1 SMALL USER_CHARGES @ATOM 1 O1 10.6747 -17.6170 1.8350 O.3 1 noname -0.2753 2 C1 11.8586 -17.2619 2.3791 C.2 1 noname 0.0241 3 C2 11.8405 -16.4559 3.5311 C.2 1 noname 0.0183 4 C3 13.0805 -17.6839 1.8061 C.2 1 noname 0.0172 5 O2 10.6595 -16.0729 4.0691 O.3 1 noname -0.2767 6 C4 13.0454 -16.0519 4.1261 C.2 1 noname 0.0108 7 C5 14.2844 -17.2269 2.3912 C.2 1 noname 0.0210 8 C6 13.1025 -18.5468 0.5932 C.3 1 noname 0.0353 9 C7 14.2703 -16.4408 3.5602 C.2 1 noname 0.0151 10 O3 15.4783 -17.5438 1.8422 O.3 1 noname -0.2767 11 C8 13.1734 -20.0997 0.8092 C.3 1 noname -0.0221 12 N1 15.4003 -16.0738 4.1322 N.2 1 noname -0.2387 13 C9 14.4853 -20.5017 1.5813 C.3 1 noname -0.0260 14 C10 11.9084 -20.5807 1.5913 C.3 1 noname -0.0382 15 C11 13.1534 -20.7157 -0.6086 C.3 1 noname -0.0588 16 C12 16.1092 -16.7807 4.9363 C.2 1 noname 0.0086 17 C13 14.5553 -21.9416 2.1753 C.3 1 noname -0.0085 18 C14 15.7952 -20.2357 0.8014 C.3 1 noname -0.0456 19 C15 12.0194 -22.0466 2.0323 C.3 1 noname -0.0493 20 C16 10.5794 -20.4577 0.8134 C.3 1 noname -0.0620 21 C17 15.7401 -18.1036 5.3893 C.3 1 noname -0.0151 22 C18 14.8912 -22.9575 1.1834 C.2 1 noname -0.0759 23 C19 13.2403 -22.2236 2.9353 C.3 1 noname -0.0435 24 C20 15.6692 -21.9945 3.2494 C.3 1 noname -0.0556 25 C21 16.2272 -21.3716 -0.1465 C.3 1 noname -0.0344 26 C22 16.8790 -18.7946 6.1663 C.3 1 noname -0.0421 27 C23 15.6851 -22.6735 0.1425 C.2 1 noname -0.0801 28 C24 14.4932 -24.3355 1.3835 C.3 1 noname -0.0434 29 C25 16.3410 -20.0415 6.8843 C.3 1 noname -0.0624 30 C26 18.0210 -19.1975 5.2174 C.3 1 noname -0.0624 31 H1 9.8977 -17.2669 2.3201 H 1 noname 0.2183 32 H2 10.7395 -15.5148 4.8711 H 1 noname 0.2183 33 H3 13.0294 -15.4758 4.9682 H 1 noname 0.0674 34 H4 13.9444 -18.2388 -0.0266 H 1 noname 0.0323 35 H5 12.2164 -18.3218 0.0003 H 1 noname 0.0323 36 H6 16.2472 -17.1697 2.3213 H 1 noname 0.2183 37 H7 14.5133 -19.8496 2.4513 H 1 noname 0.0317 38 H8 11.8164 -19.9857 2.4993 H 1 noname 0.0305 39 H9 12.2393 -20.4366 -1.1305 H 1 noname 0.0236 40 H10 13.9863 -20.3336 -1.1935 H 1 noname 0.0236 41 H11 13.2093 -21.8006 -0.5605 H 1 noname 0.0236 42 H12 16.9341 -16.3687 5.2963 H 1 noname 0.0791 43 H13 16.5932 -20.0836 1.5294 H 1 noname 0.0273 44 H14 15.7162 -19.3216 0.2174 H 1 noname 0.0273 45 H15 11.1284 -22.3205 2.5984 H 1 noname 0.0270 46 H16 12.0913 -22.6955 1.1604 H 1 noname 0.0270 47 H17 10.4844 -19.4816 0.3454 H 1 noname 0.0233 48 H18 10.5223 -21.2256 0.0414 H 1 noname 0.0233 49 H19 9.7464 -20.5956 1.5034 H 1 noname 0.0233 50 H20 14.8711 -18.0086 6.0413 H 1 noname 0.0328 51 H21 15.4701 -18.7276 4.5363 H 1 noname 0.0328 52 H22 13.1512 -21.5245 3.7694 H 1 noname 0.0275 53 H23 13.2412 -23.2345 3.3444 H 1 noname 0.0275 54 H24 16.6541 -21.8865 2.7944 H 1 noname 0.0239 55 H25 15.6351 -22.9465 3.7804 H 1 noname 0.0239 56 H26 15.5261 -21.1895 3.9694 H 1 noname 0.0239 57 H27 17.3141 -21.4435 -0.1164 H 1 noname 0.0310 58 H28 15.9452 -21.1106 -1.1654 H 1 noname 0.0310 59 H29 17.2700 -18.1106 6.9214 H 1 noname 0.0301 60 H30 15.9291 -23.4034 -0.4813 H 1 noname 0.0575 61 H31 14.8322 -24.6714 2.3635 H 1 noname 0.0276 62 H32 14.9231 -24.9954 0.6275 H 1 noname 0.0276 63 H33 13.4091 -24.4244 1.3325 H 1 noname 0.0276 64 H34 17.1490 -20.5235 7.4364 H 1 noname 0.0233 65 H35 15.5580 -19.7505 7.5854 H 1 noname 0.0233 66 H36 15.9310 -20.7445 6.1604 H 1 noname 0.0233 67 H37 18.8129 -19.6875 5.7844 H 1 noname 0.0233 68 H38 17.6469 -19.8845 4.4565 H 1 noname 0.0233 69 H39 18.4299 -18.3125 4.7305 H 1 noname 0.0233 @BOND 1 1 2 1 2 1 31 1 3 2 3 2 4 2 4 1 5 3 5 1 6 3 6 1 7 4 7 2 8 4 8 1 9 5 32 1 10 6 9 2 11 6 33 1 12 7 10 1 13 7 9 1 14 8 11 1 15 8 34 1 16 8 35 1 17 9 12 1 18 10 36 1 19 11 13 1 20 11 14 1 21 11 15 1 22 12 16 2 23 13 17 1 24 13 18 1 25 13 37 1 26 14 19 1 27 14 20 1 28 14 38 1 29 15 39 1 30 15 40 1 31 15 41 1 32 16 21 1 33 16 42 1 34 17 22 1 35 17 23 1 36 17 24 1 37 18 25 1 38 18 43 1 39 18 44 1 40 19 23 1 41 19 45 1 42 19 46 1 43 20 47 1 44 20 48 1 45 20 49 1 46 21 26 1 47 21 50 1 48 21 51 1 49 22 27 2 50 22 28 1 51 23 52 1 52 23 53 1 53 24 54 1 54 24 55 1 55 24 56 1 56 25 27 1 57 25 57 1 58 25 58 1 59 26 29 1 60 26 30 1 61 26 59 1 62 27 60 1 63 28 61 1 64 28 62 1 65 28 63 1 66 29 64 1 67 29 65 1 68 29 66 1 69 30 67 1 70 30 68 1 71 30 69 1 @SUBSTRUCTURE 1 noname 1