@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444276 61 64 1 SMALL USER_CHARGES @ATOM 1 S1 13.8463 -2.9043 5.4503 S 1 noname -0.1151 2 O1 14.6573 -2.0943 4.3473 O.2 1 noname -0.1974 3 O2 14.4063 -4.2282 6.1323 O.2 1 noname -0.1974 4 N1 13.4723 -1.8523 6.7173 N.3 1 noname 0.0109 5 C1 12.3053 -3.2582 4.7313 C.2 1 noname 0.0183 6 C2 13.7553 -0.4623 6.6484 C.3 1 noname 0.0401 7 C3 12.9062 -2.3512 7.9193 C.3 1 noname 0.0401 8 C4 11.8203 -4.5762 4.6744 C.2 1 noname 0.0207 9 C5 11.5303 -2.2152 4.1974 C.2 1 noname 0.0207 10 C6 14.6692 -0.0882 7.8254 C.3 1 noname 0.0609 11 C7 13.8242 -1.9691 9.0904 C.3 1 noname 0.0609 12 C8 10.5722 -4.8441 4.0864 C.2 1 noname -0.0112 13 C9 10.2803 -2.4841 3.6144 C.2 1 noname -0.0112 14 O3 14.0982 -0.5681 9.0444 O.3 1 noname -0.3785 15 C10 9.7832 -3.8071 3.5505 C.2 1 noname 0.0077 16 N2 8.5921 -4.1971 3.0076 N.3 1 noname -0.1330 17 C11 7.5971 -3.4530 2.4396 C.2 1 noname 0.0957 18 O4 7.6961 -2.2060 2.3826 O.2 1 noname -0.2733 19 C12 6.4361 -4.0860 1.9126 C.2 1 noname 0.0004 20 C13 5.3531 -3.3839 1.3247 C.2 1 noname 0.0794 21 C14 6.3030 -5.4909 1.9467 C.2 1 noname 0.0516 22 N3 4.2830 -4.0649 0.8427 N.2 1 noname -0.2389 23 N4 5.3330 -2.0309 1.2337 N.3 1 noname -0.0930 24 N5 5.2100 -6.1098 1.4457 N.2 1 noname -0.2620 25 C15 4.2000 -5.4088 0.8938 C.2 1 noname 0.0970 26 C16 4.2720 -1.2779 0.6578 C.3 1 noname 0.0129 27 N6 3.1289 -6.0378 0.4018 N.3 1 noname -0.0769 28 C17 4.2459 -1.4259 -0.8770 C.3 1 noname -0.0349 29 C18 4.4779 0.2010 1.0258 C.3 1 noname -0.0349 30 C19 3.1259 -0.5628 -1.4810 C.3 1 noname -0.0255 31 C20 3.3549 1.0651 0.4319 C.3 1 noname -0.0255 32 C21 3.3158 0.9121 -1.0969 C.3 1 noname 0.0542 33 O5 2.2368 1.6751 -1.6199 O.3 1 noname -0.3930 34 H1 14.2442 -0.2042 5.7104 H 1 noname 0.0469 35 H2 12.8222 0.0977 6.7264 H 1 noname 0.0469 36 H3 11.9242 -1.9011 8.0694 H 1 noname 0.0469 37 H4 12.7972 -3.4352 7.8744 H 1 noname 0.0469 38 H5 12.3752 -5.3411 5.0574 H 1 noname 0.0639 39 H6 11.8772 -1.2561 4.2354 H 1 noname 0.0639 40 H7 15.6521 -0.5391 7.6804 H 1 noname 0.0580 41 H8 14.7761 0.9958 7.8754 H 1 noname 0.0580 42 H9 14.7602 -2.5271 9.0154 H 1 noname 0.0580 43 H10 13.3372 -2.2151 10.0334 H 1 noname 0.0580 44 H11 10.2392 -5.8081 4.0525 H 1 noname 0.0639 45 H12 9.7492 -1.7031 3.2364 H 1 noname 0.0639 46 H13 8.4321 -5.1510 3.0336 H 1 noname 0.1374 47 H14 7.0350 -6.0749 2.3507 H 1 noname 0.0849 48 H15 6.0790 -1.5389 1.6098 H 1 noname 0.1299 49 H16 3.3180 -1.6079 1.0738 H 1 noname 0.0468 50 H17 2.4079 -5.5237 0.0069 H 1 noname 0.1273 51 H18 3.0769 -7.0047 0.4399 H 1 noname 0.1273 52 H19 5.2049 -1.1118 -1.2900 H 1 noname 0.0283 53 H20 4.0689 -2.4668 -1.1480 H 1 noname 0.0283 54 H21 5.4388 0.5461 0.6429 H 1 noname 0.0283 55 H22 4.4699 0.3081 2.1119 H 1 noname 0.0283 56 H23 3.1469 -0.6568 -2.5669 H 1 noname 0.0293 57 H24 2.1609 -0.9138 -1.1129 H 1 noname 0.0293 58 H25 2.3978 0.7541 0.8529 H 1 noname 0.0293 59 H26 3.5328 2.1101 0.6860 H 1 noname 0.0293 60 H27 4.2508 1.2801 -1.5219 H 1 noname 0.0600 61 H28 2.2898 2.6342 -1.4268 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 34 1 11 6 35 1 12 7 11 1 13 7 36 1 14 7 37 1 15 8 12 1 16 8 38 1 17 9 13 2 18 9 39 1 19 10 14 1 20 10 40 1 21 10 41 1 22 11 14 1 23 11 42 1 24 11 43 1 25 12 15 2 26 12 44 1 27 13 15 1 28 13 45 1 29 15 16 1 30 16 17 1 31 16 46 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 47 1 40 22 25 2 41 23 26 1 42 23 48 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 49 1 48 27 50 1 49 27 51 1 50 28 30 1 51 28 52 1 52 28 53 1 53 29 31 1 54 29 54 1 55 29 55 1 56 30 32 1 57 30 56 1 58 30 57 1 59 31 32 1 60 31 58 1 61 31 59 1 62 32 33 1 63 32 60 1 64 33 61 1 @SUBSTRUCTURE 1 noname 1