@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442830 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 7.4800 -11.3239 0.3553 O.2 1 noname -0.2583 2 C1 8.6189 -10.9619 0.6193 C.2 1 noname 0.0879 3 O2 9.2538 -11.4958 1.6643 O.3 1 noname -0.2074 4 C2 9.2568 -10.0008 -0.1465 C.2 1 noname 0.0015 5 C3 8.5578 -12.3317 2.5893 C.3 1 noname 0.0596 6 C4 10.4187 -9.3618 0.3384 C.2 1 noname 0.0087 7 C5 8.7698 -9.6328 -1.4194 C.2 1 noname -0.0038 8 C6 9.5147 -12.7327 3.7243 C.3 1 noname -0.0172 9 C7 11.1056 -8.3908 -0.4234 C.2 1 noname -0.0212 10 C8 9.4297 -8.6578 -2.1843 C.2 1 noname -0.0380 11 C9 10.0826 -11.4767 4.4124 C.3 1 noname -0.0482 12 C10 8.7707 -13.6106 4.7473 C.3 1 noname -0.0482 13 C11 12.2705 -7.7628 0.0915 C.2 1 noname -0.0156 14 C12 10.5896 -8.0408 -1.6903 C.2 1 noname -0.0207 15 C13 11.0036 -11.8626 5.5784 C.3 1 noname -0.0529 16 C14 9.6986 -13.9935 5.9103 C.3 1 noname -0.0529 17 C15 13.3934 -8.4937 0.5655 C.2 1 noname -0.0129 18 C16 12.2935 -6.3498 0.1685 C.2 1 noname 0.0035 19 C17 10.2485 -12.7325 6.5944 C.3 1 noname -0.0533 20 C18 14.4803 -7.7987 1.1295 C.2 1 noname -0.0322 21 C19 13.5174 -9.9666 0.4746 C.3 1 noname 0.0185 22 C20 13.3864 -5.6498 0.7266 C.2 1 noname -0.0051 23 C21 14.4783 -6.3987 1.2096 C.2 1 noname -0.0090 24 N1 13.3143 -10.5725 1.7926 N.3 1 noname -0.3264 25 C22 13.3894 -4.2357 0.8116 C.2 1 noname 0.0853 26 O3 14.4883 -3.6417 0.9047 O.2 1 noname -0.2775 27 N2 12.2064 -3.5557 0.8077 N.3 1 noname -0.1369 28 C23 11.9684 -2.2147 0.9007 C.2 1 noname -0.0021 29 C24 12.9473 -1.2037 1.0268 C.2 1 noname -0.0020 30 C25 10.6124 -1.8367 0.8728 C.2 1 noname -0.0020 31 C26 12.5492 0.1392 1.1258 C.2 1 noname 0.0044 32 C27 10.2614 -0.4817 0.9728 C.2 1 noname 0.0044 33 N3 11.2322 0.4552 1.0968 N.2 1 noname -0.2556 34 H1 7.7057 -11.7907 3.0054 H 1 noname 0.0576 35 H2 8.2017 -13.2287 2.0794 H 1 noname 0.0576 36 H3 10.7726 -9.6088 1.2664 H 1 noname 0.0637 37 H4 7.9307 -10.0758 -1.7954 H 1 noname 0.0631 38 H5 10.3396 -13.3056 3.2984 H 1 noname 0.0326 39 H6 9.0667 -8.3988 -3.1022 H 1 noname 0.0623 40 H7 9.2626 -10.8636 4.7874 H 1 noname 0.0270 41 H8 10.6576 -10.8956 3.6894 H 1 noname 0.0270 42 H9 7.9107 -13.0666 5.1394 H 1 noname 0.0270 43 H10 8.4217 -14.5205 4.2574 H 1 noname 0.0270 44 H11 11.0595 -7.3387 -2.2643 H 1 noname 0.0629 45 H12 11.8625 -12.4156 5.1954 H 1 noname 0.0267 46 H13 11.3575 -10.9576 6.0724 H 1 noname 0.0267 47 H14 9.1396 -14.5814 6.6383 H 1 noname 0.0267 48 H15 10.5285 -14.5915 5.5324 H 1 noname 0.0267 49 H16 11.4895 -5.8208 -0.1763 H 1 noname 0.0637 50 H17 10.9275 -13.0234 7.3954 H 1 noname 0.0266 51 H18 9.4226 -12.1595 7.0194 H 1 noname 0.0266 52 H19 15.2892 -8.3146 1.4775 H 1 noname 0.0626 53 H20 12.7984 -10.3925 -0.2233 H 1 noname 0.0476 54 H21 14.5133 -10.2295 0.1137 H 1 noname 0.0476 55 H22 15.2852 -5.9277 1.6236 H 1 noname 0.0630 56 H23 14.0642 -10.2285 2.3966 H 1 noname 0.1187 57 H24 13.4613 -11.5774 1.6816 H 1 noname 0.1187 58 H25 11.4144 -4.1087 0.7347 H 1 noname 0.1374 59 H26 13.9412 -1.4227 1.0498 H 1 noname 0.0655 60 H27 9.8794 -2.5416 0.7828 H 1 noname 0.0655 61 H28 13.2492 0.8752 1.2208 H 1 noname 0.0839 62 H29 9.2804 -0.2016 0.9549 H 1 noname 0.0839 @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 34 1 9 5 35 1 10 6 9 1 11 6 36 1 12 7 10 2 13 7 37 1 14 8 11 1 15 8 12 1 16 8 38 1 17 9 13 1 18 9 14 2 19 10 14 1 20 10 39 1 21 11 15 1 22 11 40 1 23 11 41 1 24 12 16 1 25 12 42 1 26 12 43 1 27 13 17 2 28 13 18 1 29 14 44 1 30 15 19 1 31 15 45 1 32 15 46 1 33 16 19 1 34 16 47 1 35 16 48 1 36 17 20 1 37 17 21 1 38 18 22 2 39 18 49 1 40 19 50 1 41 19 51 1 42 20 23 2 43 20 52 1 44 21 24 1 45 21 53 1 46 21 54 1 47 22 25 1 48 22 23 1 49 23 55 1 50 24 56 1 51 24 57 1 52 25 26 2 53 25 27 1 54 27 28 1 55 27 58 1 56 28 29 2 57 28 30 1 58 29 31 1 59 29 59 1 60 30 32 2 61 30 60 1 62 31 33 2 63 31 61 1 64 32 33 1 65 32 62 1 @SUBSTRUCTURE 1 noname 1