@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3932 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 -11.2866 1.2497 -0.4462 O.3 1 noname -0.3786 2 C1 -11.2287 -0.0011 0.2338 C.3 1 noname 0.0595 3 C2 -10.0237 1.8218 -0.7771 C.3 1 noname 0.0595 4 C3 -10.3937 0.1548 1.5128 C.3 1 noname 0.0219 5 C4 -9.1747 1.9719 0.4948 C.3 1 noname 0.0219 6 N1 -9.0477 0.6669 1.1799 N.3 1 noname -0.2987 7 C5 -8.2507 0.7769 2.4200 C.3 1 noname -0.0015 8 C6 -6.7827 1.1229 2.1260 C.3 1 noname -0.0382 9 C7 -5.9217 0.9450 3.3861 C.3 1 noname -0.0279 10 C8 -4.4817 1.4040 3.1241 C.3 1 noname 0.0534 11 O2 -3.9377 0.6491 2.0382 O.3 1 noname -0.2729 12 C9 -2.7227 0.9321 1.4862 C.2 1 noname 0.0195 13 C10 -2.4068 0.2812 0.2772 C.2 1 noname 0.0238 14 C11 -1.7928 1.8332 2.0593 C.2 1 noname -0.0110 15 C12 -1.1808 0.5622 -0.3427 C.2 1 noname 0.0183 16 C13 -0.5638 2.1033 1.4263 C.2 1 noname -0.0190 17 N2 -0.6779 0.0642 -1.4777 N.2 1 noname -0.2397 18 C14 -0.2748 1.4693 0.2023 C.2 1 noname -0.0539 19 C15 0.5190 0.6603 -1.6286 C.2 1 noname -0.0346 20 N3 0.7881 1.5323 -0.6286 N.3 1 noname -0.0190 21 C16 1.9140 2.3124 -0.5356 C.2 1 noname -0.0236 22 C17 1.8430 3.6545 -0.0975 C.2 1 noname -0.0547 23 C18 3.1790 1.8014 -0.9085 C.2 1 noname -0.0547 24 C19 2.9960 4.4535 -0.0164 C.2 1 noname -0.0619 25 C20 4.3350 2.5974 -0.8325 C.2 1 noname -0.0619 26 C21 4.2430 3.9245 -0.3834 C.2 1 noname -0.0850 27 H1 -10.7687 -0.7511 -0.4121 H 1 noname 0.0579 28 H2 -12.2387 -0.3201 0.4918 H 1 noname 0.0579 29 H3 -10.1787 2.8009 -1.2301 H 1 noname 0.0579 30 H4 -9.5037 1.1768 -1.4881 H 1 noname 0.0579 31 H5 -10.3097 -0.8201 1.9949 H 1 noname 0.0454 32 H6 -10.9017 0.8449 2.1899 H 1 noname 0.0454 33 H7 -8.1927 2.3399 0.2009 H 1 noname 0.0454 34 H8 -9.6467 2.6999 1.1559 H 1 noname 0.0454 35 H9 -8.2727 -0.1850 2.9370 H 1 noname 0.0430 36 H10 -8.6768 1.5370 3.0780 H 1 noname 0.0430 37 H11 -6.7107 2.1580 1.7921 H 1 noname 0.0280 38 H12 -6.4087 0.4650 1.3400 H 1 noname 0.0280 39 H13 -5.9148 -0.1059 3.6761 H 1 noname 0.0290 40 H14 -6.3398 1.5380 4.2011 H 1 noname 0.0290 41 H15 -3.8867 1.2471 4.0242 H 1 noname 0.0571 42 H16 -4.4908 2.4681 2.8761 H 1 noname 0.0571 43 H17 -3.0609 -0.3777 -0.1457 H 1 noname 0.0673 44 H18 -2.0088 2.2973 2.9413 H 1 noname 0.0650 45 H19 0.1011 2.7443 1.8554 H 1 noname 0.0644 46 H20 1.1360 0.4823 -2.4236 H 1 noname 0.1019 47 H21 0.9429 4.0665 0.1495 H 1 noname 0.0642 48 H22 3.2650 0.8374 -1.2325 H 1 noname 0.0642 49 H23 2.9260 5.4206 0.3035 H 1 noname 0.0623 50 H24 5.2400 2.2115 -1.1025 H 1 noname 0.0623 51 H25 5.0810 4.5056 -0.3294 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 27 1 5 2 28 1 6 3 5 1 7 3 29 1 8 3 30 1 9 4 6 1 10 4 31 1 11 4 32 1 12 5 6 1 13 5 33 1 14 5 34 1 15 6 7 1 16 7 8 1 17 7 35 1 18 7 36 1 19 8 9 1 20 8 37 1 21 8 38 1 22 9 10 1 23 9 39 1 24 9 40 1 25 10 11 1 26 10 41 1 27 10 42 1 28 11 12 1 29 12 13 2 30 12 14 1 31 13 15 1 32 13 43 1 33 14 16 2 34 14 44 1 35 15 17 1 36 15 18 2 37 16 18 1 38 16 45 1 39 17 19 2 40 18 20 1 41 19 20 1 42 19 46 1 43 20 21 1 44 21 22 2 45 21 23 1 46 22 24 1 47 22 47 1 48 23 25 2 49 23 48 1 50 24 26 2 51 24 49 1 52 25 26 1 53 25 50 1 54 26 51 1 @SUBSTRUCTURE 1 noname 1