@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444050 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 8.7459 -15.5439 0.2697 O.3 1 noname -0.3930 2 C1 9.6769 -16.3949 0.9227 C.3 1 noname 0.0542 3 C2 11.0529 -16.2468 0.2568 C.3 1 noname -0.0255 4 C3 9.1908 -17.8489 0.8278 C.3 1 noname -0.0255 5 C4 12.0669 -17.2028 0.9048 C.3 1 noname -0.0349 6 C5 10.2108 -18.7998 1.4749 C.3 1 noname -0.0349 7 C6 11.5858 -18.6588 0.7909 C.3 1 noname 0.0129 8 N1 12.5628 -19.4988 1.3979 N.3 1 noname -0.0977 9 C7 12.5887 -20.8508 1.2839 C.2 1 noname 0.0575 10 N2 11.5957 -21.4067 0.5509 N.2 1 noname -0.2422 11 C8 13.5897 -21.6707 1.8680 C.2 1 noname -0.0144 12 C9 11.4826 -22.7317 0.3230 C.2 1 noname 0.0861 13 C10 14.6717 -21.1607 2.6601 C.2 1 noname 0.0186 14 C11 13.4416 -23.0537 1.6080 C.2 1 noname 0.0283 15 N3 12.4216 -23.5377 0.8631 N.2 1 noname -0.2656 16 N4 10.4505 -23.2257 -0.4199 N.3 1 noname -0.0616 17 N5 14.7766 -19.8206 2.8811 N.2 1 noname -0.2427 18 C12 15.6717 -21.9747 3.2501 C.2 1 noname -0.0145 19 C13 9.4525 -22.3506 -0.9569 C.3 1 noname 0.0056 20 C14 10.3485 -24.6317 -0.6409 C.3 1 noname -0.0055 21 C15 15.7486 -19.2206 3.6102 C.2 1 noname 0.0003 22 C16 16.6986 -21.3956 4.0132 C.2 1 noname -0.0379 23 C17 9.9984 -21.5075 -2.1229 C.3 1 noname -0.0402 24 C18 16.7456 -20.0075 4.1993 C.2 1 noname -0.0290 25 C19 8.9164 -20.5485 -2.6388 C.3 1 noname -0.0549 26 C20 9.4744 -19.6604 -3.7568 C.3 1 noname -0.0653 27 H1 7.8408 -15.5708 0.6457 H 1 noname 0.2104 28 H2 9.7498 -16.1038 1.9718 H 1 noname 0.0600 29 H3 11.4009 -15.2207 0.3728 H 1 noname 0.0293 30 H4 10.9688 -16.4758 -0.8071 H 1 noname 0.0293 31 H5 8.2347 -17.9448 1.3438 H 1 noname 0.0293 32 H6 9.0587 -18.1208 -0.2201 H 1 noname 0.0293 33 H7 13.0269 -17.0978 0.3989 H 1 noname 0.0283 34 H8 12.1888 -16.9377 1.9569 H 1 noname 0.0283 35 H9 10.3047 -18.5618 2.5349 H 1 noname 0.0283 36 H10 9.8438 -19.8198 1.3739 H 1 noname 0.0283 37 H11 11.4938 -18.9098 -0.2680 H 1 noname 0.0468 38 H12 13.2727 -19.0657 1.8930 H 1 noname 0.1299 39 H13 14.1056 -23.7327 1.9771 H 1 noname 0.0848 40 H14 15.6716 -22.9867 3.1382 H 1 noname 0.0645 41 H15 8.6034 -22.9266 -1.3278 H 1 noname 0.0435 42 H16 9.0834 -21.6875 -0.1708 H 1 noname 0.0435 43 H17 9.4794 -24.8747 -1.2528 H 1 noname 0.0399 44 H18 11.2425 -24.9887 -1.1558 H 1 noname 0.0399 45 H19 10.2565 -25.1507 0.3151 H 1 noname 0.0399 46 H20 15.7526 -18.2065 3.7263 H 1 noname 0.0839 47 H21 17.4136 -21.9886 4.4353 H 1 noname 0.0623 48 H22 10.8564 -20.9235 -1.7928 H 1 noname 0.0279 49 H23 10.3104 -22.1715 -2.9298 H 1 noname 0.0279 50 H24 17.4886 -19.5795 4.7523 H 1 noname 0.0638 51 H25 8.0723 -21.1234 -3.0228 H 1 noname 0.0264 52 H26 8.5733 -19.9144 -1.8198 H 1 noname 0.0264 53 H27 8.6933 -18.9873 -4.1108 H 1 noname 0.0230 54 H28 10.3103 -19.0723 -3.3777 H 1 noname 0.0230 55 H29 9.8153 -20.2834 -4.5857 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 27 1 3 2 3 1 4 2 4 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 7 1 13 5 33 1 14 5 34 1 15 6 7 1 16 6 35 1 17 6 36 1 18 7 8 1 19 7 37 1 20 8 9 1 21 8 38 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 1 26 11 14 2 27 12 15 2 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 39 1 33 16 19 1 34 16 20 1 35 17 21 1 36 18 22 2 37 18 40 1 38 19 23 1 39 19 41 1 40 19 42 1 41 20 43 1 42 20 44 1 43 20 45 1 44 21 24 2 45 21 46 1 46 22 24 1 47 22 47 1 48 23 25 1 49 23 48 1 50 23 49 1 51 24 50 1 52 25 26 1 53 25 51 1 54 25 52 1 55 26 53 1 56 26 54 1 57 26 55 1 @SUBSTRUCTURE 1 noname 1