@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3995 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 2.1389 -0.1781 1.9605 S.3 1 noname -0.0619 2 S2 1.9508 -2.1350 2.6086 S.3 1 noname -0.0619 3 C1 0.5198 0.2909 1.5646 C.2 1 noname -0.0614 4 C2 1.2907 -1.9879 4.2016 C.2 1 noname -0.0614 5 N1 -0.5621 -0.4959 1.6987 N.3 1 noname -0.0420 6 C3 0.1288 1.5399 1.0817 C.2 1 noname 0.0022 7 N2 1.0197 -0.8229 4.8166 N.3 1 noname -0.0420 8 C4 0.9437 -3.0478 5.0406 C.2 1 noname 0.0022 9 C5 -1.6471 0.1900 1.3128 C.2 1 noname -0.0745 10 C6 -1.2512 1.4660 0.9177 C.2 1 noname -0.0230 11 C7 1.0047 2.6890 0.8007 C.3 1 noname -0.0001 12 C8 0.5037 -1.0809 6.0267 C.2 1 noname -0.0745 13 C9 0.4396 -2.4628 6.1997 C.2 1 noname -0.0230 14 C10 1.0697 -4.4838 4.7437 C.3 1 noname -0.0001 15 C11 -2.9941 -0.2008 1.2678 C.2 1 noname -0.0426 16 C12 -2.1902 2.4031 0.4518 C.2 1 noname -0.0385 17 C13 0.7496 3.8600 1.7728 C.3 1 noname 0.1037 18 C14 0.0596 -0.2008 7.0257 C.2 1 noname -0.0426 19 C15 -0.0773 -3.0217 7.3807 C.2 1 noname -0.0385 20 C16 2.1365 -5.1657 5.6257 C.3 1 noname 0.1037 21 C17 -3.9462 0.7311 0.8059 C.2 1 noname -0.0511 22 C18 -3.5462 2.0231 0.3999 C.2 1 noname -0.0539 23 N3 1.5975 4.9740 1.5338 N.2 1 noname 0.0464 24 C19 -0.4573 -0.7497 8.2167 C.2 1 noname -0.0511 25 C20 -0.5264 -2.1487 8.3927 C.2 1 noname -0.0539 26 N4 2.2865 -6.5496 5.3438 N.2 1 noname 0.0464 27 O1 1.4944 5.9470 2.2289 O.2 1 noname -0.1450 28 O2 2.4154 4.9781 0.6519 O.3 1 noname -0.1450 29 O3 3.0915 -7.1885 5.9628 O.2 1 noname -0.1450 30 O4 1.6275 -7.1065 4.5059 O.3 1 noname -0.1450 31 H1 -0.5581 -1.4108 2.0217 H 1 noname 0.1533 32 H2 1.1687 0.0590 4.4427 H 1 noname 0.1533 33 H3 2.0486 2.3860 0.8958 H 1 noname 0.0338 34 H4 0.8356 3.0260 -0.2231 H 1 noname 0.0338 35 H5 0.1056 -4.9677 4.9027 H 1 noname 0.0338 36 H6 1.3536 -4.6177 3.6988 H 1 noname 0.0338 37 H7 -3.2782 -1.1368 1.5599 H 1 noname 0.0642 38 H8 -1.9002 3.3361 0.1559 H 1 noname 0.0629 39 H9 -0.2833 4.1961 1.6799 H 1 noname 0.0571 40 H10 0.9165 3.5171 2.7959 H 1 noname 0.0571 41 H11 0.1076 0.8091 6.8928 H 1 noname 0.0642 42 H12 -0.1324 -4.0327 7.5047 H 1 noname 0.0629 43 H13 3.0985 -4.6776 5.4618 H 1 noname 0.0571 44 H14 1.8645 -5.0616 6.6758 H 1 noname 0.0571 45 H15 -4.9312 0.4692 0.7620 H 1 noname 0.0623 46 H16 -4.2453 2.6872 0.0650 H 1 noname 0.0622 47 H17 -0.7873 -0.1297 8.9578 H 1 noname 0.0623 48 H18 -0.9054 -2.5316 9.2598 H 1 noname 0.0622 @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 31 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 32 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 33 1 21 11 34 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 35 1 27 14 36 1 28 15 21 2 29 15 37 1 30 16 22 2 31 16 38 1 32 17 23 1 33 17 39 1 34 17 40 1 35 18 24 2 36 18 41 1 37 19 25 2 38 19 42 1 39 20 26 1 40 20 43 1 41 20 44 1 42 21 22 1 43 21 45 1 44 22 46 1 45 23 27 2 46 23 28 1 47 24 25 1 48 24 47 1 49 25 48 1 50 26 29 2 51 26 30 1 @SUBSTRUCTURE 1 noname 1