@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445504 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 23.5911 -5.2877 2.5533 O.2 1 noname -0.2907 2 C1 23.6620 -6.4358 2.1393 C.2 1 noname 0.1136 3 C2 22.5699 -7.0488 1.5293 C.2 1 noname 0.0207 4 C3 24.9831 -7.0317 2.0674 C.3 1 noname 0.0714 5 C4 22.8649 -7.9037 0.4403 C.2 1 noname 0.0418 6 C5 21.2128 -6.8687 1.9254 C.2 1 noname -0.0013 7 C6 25.1090 -8.1688 3.0215 C.2 1 noname -0.0555 8 C7 25.2190 -7.3597 0.5753 C.3 1 noname 0.0676 9 O2 24.1499 -8.1567 0.0514 O.3 1 noname -0.2666 10 C8 21.8398 -8.5607 -0.2555 C.2 1 noname -0.0138 11 C9 20.1807 -7.5337 1.1974 C.2 1 noname -0.0403 12 C10 20.8327 -6.0656 3.0275 C.2 1 noname -0.0365 13 C11 25.2720 -9.5088 2.6055 C.2 1 noname -0.0421 14 C12 25.0680 -7.8977 4.4066 C.2 1 noname -0.0421 15 C13 20.5037 -8.3727 0.1144 C.2 1 noname -0.0201 16 C14 18.8276 -7.3666 1.5585 C.2 1 noname -0.0488 17 C15 19.4826 -5.9016 3.3786 C.2 1 noname -0.0554 18 C16 25.3679 -10.5468 3.5456 C.2 1 noname -0.0215 19 C17 25.1679 -8.9347 5.3487 C.2 1 noname -0.0215 20 C18 18.4795 -6.5475 2.6426 C.2 1 noname -0.0569 21 C19 25.2989 -10.2707 4.9217 C.2 1 noname 0.0043 22 O3 25.4089 -11.3208 5.7898 O.3 1 noname -0.2047 23 C20 24.6278 -11.5197 6.8979 C.2 1 noname 0.0034 24 C21 25.1648 -12.3267 7.9180 C.2 1 noname -0.0242 25 C22 23.3197 -11.0057 7.0480 C.2 1 noname -0.0242 26 C23 24.4207 -12.6067 9.0771 C.2 1 noname -0.0507 27 C24 22.5746 -11.2826 8.2081 C.2 1 noname -0.0507 28 C25 23.1246 -12.0826 9.2232 C.2 1 noname -0.0682 29 H1 25.7310 -6.2857 2.3454 H 1 noname 0.0461 30 H2 25.2600 -6.4236 0.0133 H 1 noname 0.0583 31 H3 26.1691 -7.8776 0.4404 H 1 noname 0.0583 32 H4 22.0678 -9.1787 -1.0355 H 1 noname 0.0650 33 H5 21.5317 -5.5926 3.5966 H 1 noname 0.0629 34 H6 25.3139 -9.7418 1.6145 H 1 noname 0.0626 35 H7 24.9639 -6.9356 4.7327 H 1 noname 0.0626 36 H8 19.7696 -8.8576 -0.4054 H 1 noname 0.0630 37 H9 18.0875 -7.8396 1.0355 H 1 noname 0.0629 38 H10 19.2306 -5.3135 4.1737 H 1 noname 0.0622 39 H11 25.4809 -11.5108 3.2276 H 1 noname 0.0650 40 H12 25.1439 -8.7166 6.3448 H 1 noname 0.0650 41 H13 17.4984 -6.4275 2.8976 H 1 noname 0.0622 42 H14 26.1038 -12.7127 7.8161 H 1 noname 0.0650 43 H15 22.9046 -10.4326 6.3130 H 1 noname 0.0650 44 H16 24.8206 -13.1917 9.8112 H 1 noname 0.0623 45 H17 21.6325 -10.9045 8.3111 H 1 noname 0.0623 46 H18 22.5835 -12.2845 10.0643 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 1 8 4 29 1 9 5 9 1 10 5 10 1 11 6 11 1 12 6 12 2 13 7 13 2 14 7 14 1 15 8 9 1 16 8 30 1 17 8 31 1 18 10 15 2 19 10 32 1 20 11 16 2 21 11 15 1 22 12 17 1 23 12 33 1 24 13 18 1 25 13 34 1 26 14 19 2 27 14 35 1 28 15 36 1 29 16 20 1 30 16 37 1 31 17 20 2 32 17 38 1 33 18 21 2 34 18 39 1 35 19 21 1 36 19 40 1 37 20 41 1 38 21 22 1 39 22 23 1 40 23 24 2 41 23 25 1 42 24 26 1 43 24 42 1 44 25 27 2 45 25 43 1 46 26 28 2 47 26 44 1 48 27 28 1 49 27 45 1 50 28 46 1 @SUBSTRUCTURE 1 noname 1