@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442329 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 12.9128 -3.9677 2.0265 O.3 1 noname -0.3915 2 C1 14.0798 -3.2616 2.4306 C.3 1 noname 0.0690 3 C2 15.0649 -3.2295 1.3276 C.2 1 noname -0.0098 4 C3 15.6728 -4.4106 0.8366 C.2 1 noname 0.0148 5 C4 15.4009 -1.9844 0.7575 C.2 1 noname -0.0041 6 C5 16.6049 -4.2825 -0.2274 C.2 1 noname 0.0226 7 C6 15.3918 -5.6986 1.3586 C.2 1 noname -0.0253 8 C7 16.3329 -1.8964 -0.3014 C.2 1 noname 0.0179 9 N1 16.8849 -3.0594 -0.7384 N.2 1 noname -0.2307 10 C8 17.2219 -5.4396 -0.7313 C.2 1 noname -0.0027 11 C9 16.0218 -6.8477 0.8407 C.2 1 noname -0.0380 12 C10 16.7138 -0.6713 -0.9304 C.2 1 noname -0.0301 13 C11 16.9448 -6.7006 -0.2083 C.2 1 noname -0.0783 14 C12 18.1459 -5.6155 -1.7514 C.2 1 noname -0.0255 15 C13 16.3578 0.5998 -0.4124 C.2 1 noname -0.0348 16 C14 17.4848 -0.6982 -2.1195 C.2 1 noname -0.0348 17 N2 17.6718 -7.6226 -0.8742 N.3 1 noname -0.0683 18 C15 18.3989 -6.9826 -1.8143 C.2 1 noname -0.1046 19 C16 16.7478 1.7869 -1.0564 C.2 1 noname -0.0534 20 C17 17.8758 0.4868 -2.7664 C.2 1 noname -0.0534 21 C18 17.6788 -9.0317 -0.6522 C.3 1 noname -0.0635 22 C19 17.5068 1.7309 -2.2354 C.2 1 noname -0.0525 23 C20 18.3768 -9.3887 0.6689 C.3 1 noname -0.0490 24 H1 12.2177 -4.0306 2.7146 H 1 noname 0.2105 25 H2 14.5178 -3.7536 3.3007 H 1 noname 0.0615 26 H3 13.7808 -2.2535 2.7246 H 1 noname 0.0615 27 H4 14.9478 -1.1463 1.1186 H 1 noname 0.0649 28 H5 14.7227 -5.8126 2.1207 H 1 noname 0.0630 29 H6 15.8087 -7.7697 1.2207 H 1 noname 0.0642 30 H7 18.5549 -4.8895 -2.3394 H 1 noname 0.0643 31 H8 15.8137 0.6818 0.4456 H 1 noname 0.0629 32 H9 17.7668 -1.5882 -2.5325 H 1 noname 0.0629 33 H10 19.0399 -7.4286 -2.4713 H 1 noname 0.0791 34 H11 16.4797 2.6910 -0.6663 H 1 noname 0.0622 35 H12 18.4288 0.4408 -3.6235 H 1 noname 0.0622 36 H13 16.6537 -9.4057 -0.6321 H 1 noname 0.0469 37 H14 18.2098 -9.5387 -1.4602 H 1 noname 0.0469 38 H15 17.7887 2.5920 -2.7044 H 1 noname 0.0622 39 H16 18.3997 -10.4727 0.7829 H 1 noname 0.0246 40 H17 19.3988 -9.0076 0.6569 H 1 noname 0.0246 41 H18 17.8397 -8.9536 1.5110 H 1 noname 0.0246 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 25 1 5 2 26 1 6 3 4 1 7 3 5 2 8 4 6 1 9 4 7 2 10 5 8 1 11 5 27 1 12 6 9 1 13 6 10 2 14 7 11 1 15 7 28 1 16 8 12 1 17 8 9 2 18 10 13 1 19 10 14 1 20 11 13 2 21 11 29 1 22 12 15 2 23 12 16 1 24 13 17 1 25 14 18 2 26 14 30 1 27 15 19 1 28 15 31 1 29 16 20 2 30 16 32 1 31 17 21 1 32 17 18 1 33 18 33 1 34 19 22 2 35 19 34 1 36 20 22 1 37 20 35 1 38 21 23 1 39 21 36 1 40 21 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 23 41 1 @SUBSTRUCTURE 1 noname 1