@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3238 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 6.4926 -6.5806 -2.0148 O.2 1 noname -0.2572 2 C1 7.2736 -6.6206 -1.0717 C.2 1 noname 0.0951 3 O2 6.8846 -6.1595 0.1202 O.3 1 noname -0.2035 4 C2 8.5206 -7.1955 -1.2217 C.2 1 noname 0.0281 5 C3 5.4935 -6.1445 0.4502 C.3 1 noname 0.0834 6 C4 9.2156 -7.6945 -0.0996 C.2 1 noname 0.0193 7 C5 9.1116 -7.3325 -2.4957 C.2 1 noname 0.0193 8 C6 4.9554 -7.5554 0.7173 C.3 1 noname 0.0413 9 C7 5.2454 -5.4304 1.7813 C.3 1 noname -0.0245 10 C8 10.4606 -8.3305 -0.2446 C.2 1 noname 0.0603 11 C9 10.3596 -7.9624 -2.6496 C.2 1 noname 0.0603 12 N1 4.7453 -8.2654 -0.4946 N.3 1 noname -0.0742 13 C10 3.6673 -7.2984 1.5083 C.3 1 noname -0.0347 14 C11 3.9364 -6.0234 2.3223 C.3 1 noname -0.0492 15 O3 11.0756 -8.8214 0.8574 O.3 1 noname -0.2755 16 C12 11.0375 -8.4754 -1.5236 C.2 1 noname 0.0530 17 O4 10.8786 -8.0904 -3.8926 O.3 1 noname -0.2755 18 C13 4.3773 -9.5664 -0.5436 C.2 1 noname 0.0093 19 C14 12.2695 -9.1374 -1.6745 C.2 1 noname 0.0979 20 O5 4.1852 -10.1694 0.5374 O.2 1 noname -0.2963 21 C15 4.2453 -10.2464 -1.7796 C.2 1 noname -0.0244 22 O6 13.2395 -8.3973 -1.3895 O.2 1 noname -0.2875 23 C16 12.4645 -10.4913 -2.1335 C.2 1 noname 0.0289 24 C17 4.0032 -11.6394 -1.8095 C.2 1 noname -0.0079 25 C18 4.3662 -9.5623 -3.0115 C.2 1 noname -0.0079 26 C19 13.8054 -10.9333 -2.3295 C.2 1 noname 0.0420 27 C20 11.4054 -11.4183 -2.4235 C.2 1 noname 0.0246 28 C21 3.8892 -12.3283 -3.0285 C.2 1 noname -0.0175 29 C22 4.2512 -10.2493 -4.2325 C.2 1 noname -0.0175 30 O7 14.8834 -10.1512 -2.0764 O.3 1 noname -0.2775 31 C23 14.0964 -12.2153 -2.8154 C.2 1 noname -0.0230 32 N2 10.0923 -11.0793 -2.1924 N.3 1 noname -0.1321 33 C24 11.7353 -12.7033 -2.9214 C.2 1 noname -0.0382 34 C25 4.0141 -11.6332 -4.2425 C.2 1 noname 0.0141 35 C26 13.0614 -13.0993 -3.1184 C.2 1 noname -0.0284 36 C27 8.9302 -11.7333 -2.4644 C.2 1 noname 0.1278 37 O8 3.9041 -12.3002 -5.4124 O.3 1 noname -0.2838 38 O9 8.8482 -12.8342 -3.0504 O.2 1 noname -0.2772 39 C28 7.6722 -11.0922 -2.0794 C.3 1 noname 0.0098 40 H1 4.9064 -5.6534 -0.3286 H 1 noname 0.0626 41 H2 8.8056 -7.6115 0.8323 H 1 noname 0.0658 42 H3 8.6266 -6.9814 -3.3227 H 1 noname 0.0658 43 H4 5.6694 -8.0894 1.3473 H 1 noname 0.0496 44 H5 6.0594 -5.6504 2.4734 H 1 noname 0.0294 45 H6 5.1614 -4.3523 1.6364 H 1 noname 0.0294 46 H7 4.9203 -7.8014 -1.3286 H 1 noname 0.1317 47 H8 3.4383 -8.1414 2.1624 H 1 noname 0.0283 48 H9 2.8363 -7.1243 0.8223 H 1 noname 0.0283 49 H10 3.1163 -5.3173 2.1864 H 1 noname 0.0268 50 H11 4.0443 -6.2633 3.3814 H 1 noname 0.0268 51 H12 10.5995 -8.6634 1.6994 H 1 noname 0.2182 52 H13 10.3335 -7.7003 -4.6086 H 1 noname 0.2182 53 H14 3.9132 -12.1663 -0.9385 H 1 noname 0.0631 54 H15 4.5412 -8.5572 -3.0335 H 1 noname 0.0631 55 H16 3.7171 -13.3333 -3.0315 H 1 noname 0.0650 56 H17 4.3431 -9.7403 -5.1125 H 1 noname 0.0650 57 H18 15.7514 -10.5722 -2.2514 H 1 noname 0.2182 58 H19 15.0654 -12.5062 -2.9534 H 1 noname 0.0650 59 H20 9.9463 -10.2332 -1.7634 H 1 noname 0.1371 60 H21 11.0143 -13.3873 -3.1334 H 1 noname 0.0639 61 H22 13.2703 -14.0332 -3.4723 H 1 noname 0.0624 62 H23 4.0041 -11.7421 -6.2114 H 1 noname 0.2181 63 H24 7.1261 -11.7472 -1.4013 H 1 noname 0.0324 64 H25 7.8601 -10.1401 -1.5833 H 1 noname 0.0324 65 H26 7.0721 -10.9181 -2.9723 H 1 noname 0.0324 @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 14 1 27 13 47 1 28 13 48 1 29 14 49 1 30 14 50 1 31 15 51 1 32 16 19 1 33 17 52 1 34 18 20 2 35 18 21 1 36 19 22 2 37 19 23 1 38 21 24 2 39 21 25 1 40 23 26 2 41 23 27 1 42 24 28 1 43 24 53 1 44 25 29 2 45 25 54 1 46 26 30 1 47 26 31 1 48 27 32 1 49 27 33 2 50 28 34 2 51 28 55 1 52 29 34 1 53 29 56 1 54 30 57 1 55 31 35 2 56 31 58 1 57 32 36 1 58 32 59 1 59 33 35 1 60 33 60 1 61 34 37 1 62 35 61 1 63 36 38 2 64 36 39 1 65 37 62 1 66 39 63 1 67 39 64 1 68 39 65 1 @SUBSTRUCTURE 1 noname 1