@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443451 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 18.6532 -4.9572 -2.5216 S 1 noname -0.0317 2 O1 18.5072 -6.3471 -3.2815 O.2 1 noname -0.1967 3 O2 20.0132 -4.1392 -2.4305 O.2 1 noname -0.1967 4 C1 17.9562 -5.1432 -0.9406 C.2 1 noname 0.0117 5 C2 17.5543 -3.8792 -3.4555 C.3 1 noname 0.0505 6 C3 16.7852 -5.9081 -0.7865 C.2 1 noname 0.0165 7 C4 18.5361 -4.5271 0.1853 C.2 1 noname -0.0073 8 C5 16.1871 -6.0470 0.4804 C.2 1 noname -0.0064 9 C6 17.9571 -4.6831 1.4563 C.2 1 noname -0.0383 10 N1 15.0002 -6.6869 0.6004 N.3 1 noname 0.0330 11 C7 16.7851 -5.4430 1.6044 C.2 1 noname -0.0207 12 C8 13.8231 -6.0199 0.6305 C.2 1 noname 0.0983 13 N2 13.7751 -4.6739 0.4925 N.2 1 noname -0.2013 14 N3 12.6592 -6.6799 0.8105 N.2 1 noname -0.2171 15 C9 12.6451 -3.9309 0.5396 C.2 1 noname 0.0753 16 C10 11.4782 -6.0178 0.8706 C.2 1 noname 0.0554 17 C11 11.4231 -4.6148 0.7486 C.2 1 noname 0.0393 18 C12 12.7910 -2.5229 0.4306 C.2 1 noname 0.0184 19 C13 10.2621 -4.0298 0.7827 C.1 1 noname 0.0775 20 S2 11.5730 -1.4369 1.0196 S.3 1 noname -0.2065 21 C14 13.9079 -1.8209 -0.0492 C.2 1 noname 0.0523 22 N4 9.2370 -3.5107 0.8127 N.1 1 noname -0.1798 23 C15 12.6669 -0.1329 0.7137 C.2 1 noname 0.1009 24 N5 13.8119 -0.4969 0.1298 N.2 1 noname -0.2247 25 C16 15.0998 -2.3418 -0.7341 C.3 1 noname 0.0446 26 N6 12.4239 1.1540 1.0227 N.3 1 noname -0.0820 27 C17 11.2609 1.5741 1.7128 C.3 1 noname -0.0094 28 H1 17.5002 -2.9062 -2.9685 H 1 noname 0.0430 29 H2 17.9402 -3.7562 -4.4674 H 1 noname 0.0430 30 H3 16.5602 -4.3241 -3.5005 H 1 noname 0.0430 31 H4 16.3541 -6.3400 -1.6054 H 1 noname 0.0655 32 H5 19.3760 -3.9581 0.0814 H 1 noname 0.0638 33 H6 18.3771 -4.2320 2.2704 H 1 noname 0.0623 34 H7 14.9891 -7.6529 0.6745 H 1 noname 0.1373 35 H8 16.3521 -5.5310 2.5254 H 1 noname 0.0639 36 H9 10.6241 -6.5608 1.0027 H 1 noname 0.0855 37 H10 15.9708 -2.1778 -0.1001 H 1 noname 0.0296 38 H11 15.2288 -1.7978 -1.6690 H 1 noname 0.0296 39 H12 15.0268 -3.3977 -0.9800 H 1 noname 0.0296 40 H13 13.0888 1.8180 0.7838 H 1 noname 0.1301 41 H14 11.2518 1.1481 2.7178 H 1 noname 0.0396 42 H15 10.3659 1.2651 1.1708 H 1 noname 0.0396 43 H16 11.2678 2.6620 1.7938 H 1 noname 0.0396 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 28 1 8 5 29 1 9 5 30 1 10 6 8 1 11 6 31 1 12 7 9 2 13 7 32 1 14 8 10 1 15 8 11 2 16 9 11 1 17 9 33 1 18 10 12 1 19 10 34 1 20 11 35 1 21 12 13 2 22 12 14 1 23 13 15 1 24 14 16 2 25 15 17 2 26 15 18 1 27 16 17 1 28 16 36 1 29 17 19 1 30 18 20 1 31 18 21 2 32 19 22 3 33 20 23 1 34 21 24 1 35 21 25 1 36 23 26 1 37 23 24 2 38 25 37 1 39 25 38 1 40 25 39 1 41 26 27 1 42 26 40 1 43 27 41 1 44 27 42 1 45 27 43 1 @SUBSTRUCTURE 1 noname 1