@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443127 49 51 1 SMALL USER_CHARGES @ATOM 1 S1 16.2766 -10.4106 2.9541 S 1 noname -0.0692 2 O1 16.7015 -11.9015 2.6002 O.2 1 noname -0.1949 3 O2 14.9726 -9.9776 3.7511 O.2 1 noname -0.1949 4 N1 17.5465 -9.7546 3.8301 N.3 1 noname -0.0088 5 C1 16.2025 -9.4506 1.4322 C.3 1 noname 0.0752 6 C2 17.4574 -9.7005 0.5773 C.3 1 noname -0.0102 7 C3 17.3804 -8.9905 -0.7135 C.2 1 noname -0.0512 8 C4 17.5133 -7.5905 -0.7594 C.2 1 noname -0.0398 9 C5 17.1523 -9.6964 -1.9104 C.2 1 noname -0.0515 10 C6 17.3912 -6.8845 -1.9743 C.2 1 noname -0.0168 11 C7 17.0233 -9.0074 -3.1273 C.2 1 noname -0.0314 12 C8 17.1162 -7.6025 -3.1662 C.2 1 noname -0.0129 13 C9 17.5352 -5.5056 -1.9653 C.2 1 noname -0.0421 14 N2 16.9552 -6.9915 -4.3691 N.3 1 noname -0.1265 15 C10 18.4991 -4.9286 -2.7022 C.2 1 noname -0.0648 16 C11 16.6322 -4.7325 -1.1293 C.3 1 noname -0.0275 17 C12 15.9502 -6.1254 -4.6691 C.2 1 noname 0.1185 18 C13 18.7500 -3.5086 -2.7292 C.3 1 noname -0.0344 19 C14 16.6571 -3.2226 -1.4112 C.3 1 noname -0.0489 20 O3 15.0661 -5.8264 -3.8340 O.2 1 noname -0.2593 21 C15 15.9011 -5.5284 -5.9340 C.2 1 noname 0.0167 22 C16 18.1110 -2.7645 -1.5472 C.3 1 noname -0.0495 23 N3 16.7760 -5.7313 -6.9369 N.2 1 noname -0.1876 24 N4 14.9721 -4.6404 -6.3219 N.3 1 noname 0.0350 25 C17 16.3840 -4.9513 -7.9588 C.2 1 noname 0.0621 26 C18 15.2501 -4.2514 -7.5698 C.2 1 noname 0.0075 27 C19 14.5910 -3.3783 -8.2647 C.1 1 noname 0.0796 28 N5 14.0030 -2.6043 -8.8736 N.1 1 noname -0.1742 29 H1 17.4784 -8.8496 4.1691 H 1 noname 0.1400 30 H2 18.3274 -10.2925 4.0291 H 1 noname 0.1400 31 H3 16.1235 -8.3946 1.6882 H 1 noname 0.0480 32 H4 15.3115 -9.7515 0.8793 H 1 noname 0.0480 33 H5 17.5454 -10.7774 0.4153 H 1 noname 0.0329 34 H6 18.3403 -9.3675 1.1263 H 1 noname 0.0329 35 H7 17.6963 -7.0815 0.1065 H 1 noname 0.0632 36 H8 17.0613 -10.7133 -1.8933 H 1 noname 0.0626 37 H9 16.8393 -9.5323 -3.9842 H 1 noname 0.0639 38 H10 17.5841 -7.2104 -5.0760 H 1 noname 0.1375 39 H11 19.0820 -5.4965 -3.2701 H 1 noname 0.0578 40 H12 15.6101 -5.0805 -1.2842 H 1 noname 0.0316 41 H13 16.8931 -4.8905 -0.0823 H 1 noname 0.0316 42 H14 19.8270 -3.3376 -2.7001 H 1 noname 0.0310 43 H15 18.3570 -3.1045 -3.6641 H 1 noname 0.0310 44 H16 16.1201 -3.0155 -2.3391 H 1 noname 0.0270 45 H17 16.1761 -2.6906 -0.5902 H 1 noname 0.0270 46 H18 18.6550 -2.9945 -0.6291 H 1 noname 0.0270 47 H19 18.1460 -1.6885 -1.7251 H 1 noname 0.0270 48 H20 14.2331 -4.3244 -5.7798 H 1 noname 0.1552 49 H21 16.8530 -4.8793 -8.8637 H 1 noname 0.0868 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 29 1 6 4 30 1 7 5 6 1 8 5 31 1 9 5 32 1 10 6 7 1 11 6 33 1 12 6 34 1 13 7 8 2 14 7 9 1 15 8 10 1 16 8 35 1 17 9 11 2 18 9 36 1 19 10 12 2 20 10 13 1 21 11 12 1 22 11 37 1 23 12 14 1 24 13 15 2 25 13 16 1 26 14 17 1 27 14 38 1 28 15 18 1 29 15 39 1 30 16 19 1 31 16 40 1 32 16 41 1 33 17 20 2 34 17 21 1 35 18 22 1 36 18 42 1 37 18 43 1 38 19 22 1 39 19 44 1 40 19 45 1 41 21 23 2 42 21 24 1 43 22 46 1 44 22 47 1 45 23 25 1 46 24 26 1 47 24 48 1 48 25 26 2 49 25 49 1 50 26 27 1 51 27 28 3 @SUBSTRUCTURE 1 noname 1