@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3983 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 2.4261 -0.7184 2.0664 S.3 1 noname -0.0621 2 S2 2.1600 -2.7603 2.2704 S.3 1 noname -0.0621 3 C1 0.8390 -0.1363 1.6935 C.2 1 noname -0.0632 4 C2 1.9240 -3.2843 0.6365 C.2 1 noname -0.0632 5 N1 -0.2970 -0.8463 1.8146 N.3 1 noname -0.0430 6 C3 0.5469 1.1186 1.1605 C.2 1 noname -0.0053 7 N2 1.8999 -2.4722 -0.4364 N.3 1 noname -0.0430 8 C4 1.7199 -4.6022 0.2256 C.2 1 noname -0.0053 9 C5 -1.3231 -0.0972 1.3846 C.2 1 noname -0.0804 10 C6 -0.8311 1.1387 0.9696 C.2 1 noname -0.0257 11 C7 1.5188 2.1717 0.8186 C.3 1 noname -0.0155 12 C8 1.6908 -3.2121 -1.5333 C.2 1 noname -0.0804 13 C9 1.5759 -4.5481 -1.1573 C.2 1 noname -0.0257 14 C10 1.6689 -5.7911 1.0926 C.3 1 noname -0.0155 15 C11 -2.6912 -0.3961 1.3067 C.2 1 noname -0.0437 16 C12 -1.6891 2.1278 0.4616 C.2 1 noname -0.0414 17 C13 1.6828 2.3517 -0.7043 C.3 1 noname 0.0376 18 C14 1.5828 -2.8230 -2.8773 C.2 1 noname -0.0437 19 C15 1.3458 -5.5521 -2.1142 C.2 1 noname -0.0414 20 C16 0.4359 -5.7641 2.0167 C.3 1 noname 0.0376 21 C17 -3.5633 0.5878 0.7987 C.2 1 noname -0.0537 22 C18 -3.0712 1.8468 0.3767 C.2 1 noname -0.0504 23 C19 2.1948 1.1668 -1.3392 C.2 1 noname 0.1349 24 C20 1.3537 -3.8210 -3.8452 C.2 1 noname -0.0537 25 C21 1.2337 -5.1820 -3.4732 C.2 1 noname -0.0504 26 C22 0.3908 -6.9390 2.8407 C.2 1 noname 0.1349 27 C23 -3.9822 2.8729 -0.1532 C.3 1 noname -0.0014 28 O1 1.5427 0.5839 -2.1902 O.2 1 noname -0.2558 29 O2 3.3727 0.6818 -0.9992 O.3 1 noname -0.2188 30 C24 0.9887 -6.2209 -4.4841 C.3 1 noname -0.0014 31 O3 -0.5402 -7.7229 2.7598 O.2 1 noname -0.2558 32 O4 1.3538 -7.1790 3.7098 O.3 1 noname -0.2188 33 H1 -0.3620 -1.7552 2.1456 H 1 noname 0.1533 34 H2 2.0089 -1.5081 -0.4173 H 1 noname 0.1533 35 H3 2.4928 1.9278 1.2457 H 1 noname 0.0322 36 H4 1.1847 3.1148 1.2536 H 1 noname 0.0322 37 H5 2.5778 -5.8271 1.6957 H 1 noname 0.0322 38 H6 1.6258 -6.6931 0.4807 H 1 noname 0.0322 39 H7 -3.0463 -1.3041 1.6087 H 1 noname 0.0642 40 H8 -1.3212 3.0308 0.1597 H 1 noname 0.0632 41 H9 2.3838 3.1668 -0.8842 H 1 noname 0.0376 42 H10 0.7227 2.6218 -1.1492 H 1 noname 0.0376 43 H11 1.6667 -1.8429 -3.1463 H 1 noname 0.0642 44 H12 1.2597 -6.5290 -1.8332 H 1 noname 0.0632 45 H13 0.4738 -4.8890 2.6677 H 1 noname 0.0376 46 H14 -0.4711 -5.7130 1.4107 H 1 noname 0.0376 47 H15 -4.5613 0.3849 0.7348 H 1 noname 0.0626 48 H16 1.2726 -3.5529 -4.8272 H 1 noname 0.0626 49 H17 -5.0143 2.5179 -0.1601 H 1 noname 0.0279 50 H18 -3.9253 3.7680 0.4668 H 1 noname 0.0279 51 H19 -3.6933 3.1260 -1.1742 H 1 noname 0.0279 52 H20 3.6326 -0.1140 -1.5071 H 1 noname 0.2213 53 H21 0.9226 -5.7909 -5.4851 H 1 noname 0.0279 54 H22 1.8036 -6.9459 -4.4690 H 1 noname 0.0279 55 H23 0.0516 -6.7329 -4.2621 H 1 noname 0.0279 56 H24 1.2217 -8.0019 4.2238 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 33 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 34 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 35 1 21 11 36 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 37 1 27 14 38 1 28 15 21 2 29 15 39 1 30 16 22 2 31 16 40 1 32 17 23 1 33 17 41 1 34 17 42 1 35 18 24 2 36 18 43 1 37 19 25 2 38 19 44 1 39 20 26 1 40 20 45 1 41 20 46 1 42 21 22 1 43 21 47 1 44 22 27 1 45 23 28 2 46 23 29 1 47 24 25 1 48 24 48 1 49 25 30 1 50 26 31 2 51 26 32 1 52 27 49 1 53 27 50 1 54 27 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 30 55 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1