@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444263 72 76 1 SMALL USER_CHARGES @ATOM 1 S1 24.0843 -27.4114 8.8376 S 1 noname -0.1151 2 O1 25.4083 -26.8894 8.1267 O.2 1 noname -0.1974 3 O2 24.0933 -28.5403 9.9587 O.2 1 noname -0.1974 4 N1 23.2963 -26.0763 9.5057 N.3 1 noname 0.0109 5 C1 22.9723 -27.8903 7.5907 C.2 1 noname 0.0183 6 C2 22.2572 -26.2523 10.4587 C.3 1 noname 0.0401 7 C3 23.5692 -24.7563 9.0577 C.3 1 noname 0.0401 8 C4 22.9982 -27.2503 6.3397 C.2 1 noname 0.0207 9 C5 22.0182 -28.8933 7.8317 C.2 1 noname 0.0207 10 C6 20.9682 -25.6193 9.9128 C.3 1 noname 0.0609 11 C7 22.2702 -24.1343 8.5218 C.3 1 noname 0.0609 12 C8 22.0831 -27.6132 5.3368 C.2 1 noname -0.0112 13 C9 21.1032 -29.2542 6.8288 C.2 1 noname -0.0112 14 O3 21.2341 -24.2812 9.4928 O.3 1 noname -0.3785 15 C10 21.1191 -28.6232 5.5688 C.2 1 noname 0.0077 16 N2 20.1791 -29.0621 4.6819 N.3 1 noname -0.1330 17 C11 19.9261 -28.6650 3.3989 C.2 1 noname 0.0961 18 O4 20.6120 -27.7610 2.8710 O.2 1 noname -0.2732 19 C12 18.8810 -29.2760 2.6500 C.2 1 noname 0.0029 20 C13 18.5610 -28.9249 1.3160 C.2 1 noname 0.0804 21 C14 18.0840 -30.2939 3.2150 C.2 1 noname 0.0526 22 N3 17.5519 -29.5609 0.6740 N.2 1 noname -0.2348 23 N4 19.2369 -27.9699 0.6330 N.3 1 noname -0.0930 24 N5 17.0890 -30.8799 2.5130 N.2 1 noname -0.2580 25 C15 16.8009 -30.5329 1.2381 C.2 1 noname 0.0998 26 C16 18.9489 -27.5868 -0.7058 C.3 1 noname 0.0129 27 N6 15.7928 -31.1338 0.5421 N.3 1 noname -0.0542 28 C17 20.1009 -26.7028 -1.2138 C.3 1 noname -0.0349 29 C18 17.6229 -26.8038 -0.7937 C.3 1 noname -0.0349 30 C19 14.9828 -32.1688 1.1092 C.3 1 noname 0.0296 31 C20 15.4838 -30.7828 -0.8107 C.3 1 noname 0.0296 32 C21 19.8408 -26.2578 -2.6617 C.3 1 noname -0.0255 33 C22 17.3568 -26.3567 -2.2397 C.3 1 noname -0.0255 34 C23 15.0777 -33.4217 0.2252 C.3 1 noname 0.0600 35 C24 15.5848 -32.0397 -1.6886 C.3 1 noname 0.0600 36 C25 18.5148 -25.4897 -2.7567 C.3 1 noname 0.0542 37 O5 14.7807 -33.0777 -1.1276 O.3 1 noname -0.3786 38 O6 18.2717 -25.1397 -4.1116 O.3 1 noname -0.3930 39 H1 22.0861 -27.3113 10.6538 H 1 noname 0.0469 40 H2 22.5362 -25.7583 11.3898 H 1 noname 0.0469 41 H3 23.9352 -24.1613 9.8948 H 1 noname 0.0469 42 H4 24.3202 -24.7593 8.2678 H 1 noname 0.0469 43 H5 23.6821 -26.5153 6.1598 H 1 noname 0.0639 44 H6 21.9862 -29.3583 8.7398 H 1 noname 0.0639 45 H7 20.2061 -25.6123 10.6928 H 1 noname 0.0580 46 H8 20.6061 -26.2032 9.0648 H 1 noname 0.0580 47 H9 21.9781 -24.6372 7.5988 H 1 noname 0.0580 48 H10 22.4302 -23.0753 8.3168 H 1 noname 0.0580 49 H11 22.1341 -27.1292 4.4438 H 1 noname 0.0639 50 H12 20.4171 -29.9852 7.0248 H 1 noname 0.0639 51 H13 19.6040 -29.7641 5.0179 H 1 noname 0.1374 52 H14 18.2419 -30.6099 4.1720 H 1 noname 0.0849 53 H15 19.9819 -27.5339 1.0751 H 1 noname 0.1299 54 H16 18.8899 -28.4758 -1.3387 H 1 noname 0.0468 55 H17 20.1948 -25.8208 -0.5777 H 1 noname 0.0283 56 H18 21.0328 -27.2677 -1.1777 H 1 noname 0.0283 57 H19 17.6748 -25.9247 -0.1477 H 1 noname 0.0283 58 H20 16.7948 -27.4317 -0.4667 H 1 noname 0.0283 59 H21 13.9447 -31.8327 1.1312 H 1 noname 0.0459 60 H22 15.2797 -32.4327 2.1243 H 1 noname 0.0459 61 H23 14.4618 -30.4047 -0.8526 H 1 noname 0.0459 62 H24 16.1498 -30.0197 -1.2166 H 1 noname 0.0459 63 H25 20.6558 -25.6117 -2.9907 H 1 noname 0.0293 64 H26 19.8008 -27.1357 -3.3077 H 1 noname 0.0293 65 H27 17.2498 -27.2377 -2.8747 H 1 noname 0.0293 66 H28 16.4308 -25.7817 -2.2727 H 1 noname 0.0293 67 H29 16.0867 -33.8327 0.2843 H 1 noname 0.0580 68 H30 14.3657 -34.1697 0.5733 H 1 noname 0.0580 69 H31 15.2328 -31.8117 -2.6946 H 1 noname 0.0580 70 H32 16.6238 -32.3677 -1.7376 H 1 noname 0.0580 71 H33 18.5797 -24.5787 -2.1606 H 1 noname 0.0600 72 H34 17.4447 -24.6346 -4.2566 H 1 noname 0.2104 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 39 1 11 6 40 1 12 7 11 1 13 7 41 1 14 7 42 1 15 8 12 1 16 8 43 1 17 9 13 2 18 9 44 1 19 10 14 1 20 10 45 1 21 10 46 1 22 11 14 1 23 11 47 1 24 11 48 1 25 12 15 2 26 12 49 1 27 13 15 1 28 13 50 1 29 15 16 1 30 16 17 1 31 16 51 1 32 17 18 2 33 17 19 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 23 1 38 21 24 2 39 21 52 1 40 22 25 2 41 23 26 1 42 23 53 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 54 1 48 27 30 1 49 27 31 1 50 28 32 1 51 28 55 1 52 28 56 1 53 29 33 1 54 29 57 1 55 29 58 1 56 30 34 1 57 30 59 1 58 30 60 1 59 31 35 1 60 31 61 1 61 31 62 1 62 32 36 1 63 32 63 1 64 32 64 1 65 33 36 1 66 33 65 1 67 33 66 1 68 34 37 1 69 34 67 1 70 34 68 1 71 35 37 1 72 35 69 1 73 35 70 1 74 36 38 1 75 36 71 1 76 38 72 1 @SUBSTRUCTURE 1 noname 1