@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442332 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 14.7437 -8.5453 -0.2635 O.2 1 noname -0.2570 2 C1 15.3347 -7.7273 -1.0015 C.2 1 noname 0.0952 3 O2 16.3847 -8.1992 -1.7404 O.3 1 noname -0.2069 4 C2 15.0516 -6.3312 -0.9584 C.2 1 noname 0.0298 5 C3 16.7086 -9.5912 -1.7334 C.3 1 noname 0.0539 6 C4 13.8966 -5.7281 -0.3684 C.2 1 noname 0.0282 7 C5 16.0726 -5.4901 -1.4684 C.2 1 noname 0.0290 8 C6 17.9126 -9.8241 -2.6503 C.3 1 noname -0.0409 9 C7 13.9495 -4.3200 -0.1443 C.2 1 noname 0.0548 10 C8 12.6685 -6.3551 -0.0043 C.2 1 noname -0.0095 11 C9 16.0466 -4.0920 -1.2843 C.2 1 noname 0.0352 12 N1 14.9895 -3.5900 -0.6033 N.2 1 noname -0.2159 13 C10 12.9295 -3.6230 0.5336 C.2 1 noname 0.0013 14 C11 11.6454 -5.6580 0.6566 C.2 1 noname -0.0806 15 C12 12.1345 -7.6231 -0.2273 C.2 1 noname -0.0306 16 C13 17.0655 -3.1980 -1.7403 C.2 1 noname -0.0300 17 C14 11.7784 -4.2969 0.9657 C.2 1 noname -0.0265 18 N2 10.5894 -6.4660 0.8837 N.3 1 noname -0.0695 19 C15 10.8734 -7.6671 0.3516 C.2 1 noname -0.1061 20 C16 18.2815 -3.6460 -2.3173 C.2 1 noname -0.0339 21 C17 16.8815 -1.7979 -1.6193 C.2 1 noname -0.0339 22 C18 9.3643 -6.1290 1.5328 C.3 1 noname -0.0637 23 C19 19.2625 -2.7389 -2.7533 C.2 1 noname -0.0533 24 C20 17.8595 -0.8878 -2.0542 C.2 1 noname -0.0533 25 C21 8.4803 -5.2449 0.6408 C.3 1 noname -0.0490 26 C22 19.0525 -1.3588 -2.6222 C.2 1 noname -0.0516 27 H1 15.8616 -10.1742 -2.0994 H 1 noname 0.0570 28 H2 16.9616 -9.9132 -0.7213 H 1 noname 0.0570 29 H3 16.8756 -5.9101 -1.9374 H 1 noname 0.0654 30 H4 18.7636 -9.2441 -2.2903 H 1 noname 0.0254 31 H5 17.6656 -9.5131 -3.6653 H 1 noname 0.0254 32 H6 18.1716 -10.8831 -2.6493 H 1 noname 0.0254 33 H7 13.0184 -2.6199 0.7006 H 1 noname 0.0646 34 H8 12.5514 -8.3861 -0.7553 H 1 noname 0.0643 35 H9 11.0363 -3.7949 1.4527 H 1 noname 0.0643 36 H10 10.2483 -8.4730 0.3397 H 1 noname 0.0791 37 H11 18.4765 -4.6399 -2.4242 H 1 noname 0.0629 38 H12 16.0235 -1.4229 -1.2112 H 1 noname 0.0629 39 H13 8.8013 -7.0349 1.7688 H 1 noname 0.0469 40 H14 9.5743 -5.6079 2.4689 H 1 noname 0.0469 41 H15 20.1295 -3.0848 -3.1632 H 1 noname 0.0622 42 H16 17.7024 0.1161 -1.9561 H 1 noname 0.0622 43 H17 7.5453 -5.0309 1.1588 H 1 noname 0.0246 44 H18 8.9852 -4.3059 0.4168 H 1 noname 0.0246 45 H19 8.2623 -5.7679 -0.2911 H 1 noname 0.0246 46 H20 19.7645 -0.6998 -2.9372 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 27 1 9 5 28 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 29 1 14 8 30 1 15 8 31 1 16 8 32 1 17 9 12 1 18 9 13 2 19 10 14 1 20 10 15 1 21 11 16 1 22 11 12 2 23 13 17 1 24 13 33 1 25 14 18 1 26 14 17 2 27 15 19 2 28 15 34 1 29 16 20 2 30 16 21 1 31 17 35 1 32 18 22 1 33 18 19 1 34 19 36 1 35 20 23 1 36 20 37 1 37 21 24 2 38 21 38 1 39 22 25 1 40 22 39 1 41 22 40 1 42 23 26 2 43 23 41 1 44 24 26 1 45 24 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 @SUBSTRUCTURE 1 noname 1